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 3o6p_1_A DATA FIRST_RESID 300 DATA SEQUENCE AASTQYXELN QRDEKSPFRN ANLRKAISYS IDRKALVESI LGDGSIEPNG DATA SEQUENCE LVPADXAKDP SGGKDFAKEA GSQIEYDTKK AKEYWEKAKK ELGISTLTXD DATA SEQUENCE ILSSDADSSK KTVEFVQGSI QDALDGVKVT VSPVPFSVRL DRSNKGDFDA DATA SEQUENCE VIGGWSADYA DPSSFLDLFA SDNSYNRGRY NNAEFDKFVK AASSADATDP DATA SEQUENCE EKRWDDXLNA EKTIXGDXGV VPLFQKS 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 300 A HA 0.000 nan 4.320 nan 0.000 0.244 300 A C 0.000 177.598 177.584 0.024 0.000 1.274 300 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 300 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 301 A N 0.336 123.203 122.820 0.079 0.000 2.425 301 A HA 0.687 5.008 4.320 0.002 0.000 0.249 301 A C 0.452 178.164 177.584 0.213 0.000 1.084 301 A CA 0.712 52.818 52.037 0.115 0.000 0.781 301 A CB 0.408 19.466 19.000 0.097 0.000 1.019 301 A HN 1.339 nan 8.150 nan 0.000 0.490 302 S N 0.218 116.027 115.700 0.180 0.000 2.548 302 S HA 0.740 5.211 4.470 0.002 0.000 0.286 302 S C -0.550 174.165 174.600 0.192 0.000 1.098 302 S CA -0.407 57.934 58.200 0.236 0.000 0.930 302 S CB 1.562 64.824 63.200 0.104 0.000 1.070 302 S HN 0.801 nan 8.310 nan 0.000 0.480 303 T N 3.221 117.951 114.554 0.292 0.000 2.824 303 T HA 0.455 4.807 4.350 0.002 0.000 0.282 303 T C -0.969 173.719 174.700 -0.021 0.000 0.993 303 T CA -0.388 61.791 62.100 0.131 0.000 0.967 303 T CB 1.556 70.559 68.868 0.227 0.000 0.960 303 T HN 0.590 nan 8.240 nan 0.000 0.441 304 Q N 2.539 122.090 119.800 -0.416 0.000 2.271 304 Q HA 0.597 4.939 4.340 0.002 0.000 0.258 304 Q C -1.335 174.422 176.000 -0.405 0.000 0.936 304 Q CA -0.518 54.888 55.803 -0.661 0.000 0.909 304 Q CB 0.589 28.479 28.738 -1.413 0.000 1.253 304 Q HN 0.728 nan 8.270 nan 0.000 0.440 308 L N 1.721 122.953 121.223 0.016 0.000 2.365 308 L HA 0.475 4.816 4.340 0.002 0.000 0.273 308 L C -0.163 176.706 176.870 -0.002 0.000 1.000 308 L CA -1.111 53.623 54.840 -0.176 0.000 0.819 308 L CB 1.446 43.300 42.059 -0.342 0.000 1.284 308 L HN 0.400 nan 8.230 nan 0.000 0.418 309 N N 2.411 121.037 118.700 -0.123 0.000 2.406 309 N HA 0.052 4.793 4.740 0.002 0.000 0.265 309 N C -0.114 175.459 175.510 0.105 0.000 1.203 309 N CA 0.336 53.311 53.050 -0.124 0.000 0.945 309 N CB 0.790 38.957 38.487 -0.534 0.000 1.165 309 N HN 0.621 nan 8.380 nan 0.000 0.485 310 Q N 2.375 122.243 119.800 0.113 0.000 2.175 310 Q HA 0.226 4.567 4.340 0.002 0.000 0.225 310 Q C 1.189 177.235 176.000 0.077 0.000 0.837 310 Q CA -0.308 55.580 55.803 0.142 0.000 1.032 310 Q CB 0.768 29.608 28.738 0.170 0.000 1.137 310 Q HN 0.480 nan 8.270 nan 0.000 0.483 311 R N 0.790 121.309 120.500 0.033 0.000 2.070 311 R HA -0.061 4.280 4.340 0.002 0.000 0.232 311 R C 0.123 176.429 176.300 0.010 0.000 1.138 311 R CA 1.030 57.136 56.100 0.009 0.000 0.936 311 R CB 0.005 30.288 30.300 -0.027 0.000 0.839 311 R HN 0.289 nan 8.270 nan 0.000 0.429 312 D N 0.903 121.308 120.400 0.007 0.000 2.424 312 D HA -0.020 4.621 4.640 0.002 0.000 0.244 312 D C 0.773 177.079 176.300 0.011 0.000 1.134 312 D CA 0.287 54.289 54.000 0.004 0.000 0.881 312 D CB 0.891 41.690 40.800 -0.002 0.000 1.191 312 D HN 0.152 nan 8.370 nan 0.000 0.445 313 E N 0.829 121.031 120.200 0.004 0.000 2.130 313 E HA -0.198 4.153 4.350 0.002 0.000 0.196 313 E C 0.859 177.460 176.600 0.002 0.000 0.998 313 E CA 1.010 57.412 56.400 0.003 0.000 0.806 313 E CB 0.239 29.938 29.700 -0.002 0.000 0.738 313 E HN 0.213 nan 8.360 nan 0.000 0.459 314 K N 0.585 120.982 120.400 -0.003 0.000 2.410 314 K HA 0.124 4.445 4.320 0.002 0.000 0.200 314 K C 0.331 176.918 176.600 -0.022 0.000 1.023 314 K CA -0.025 56.255 56.287 -0.012 0.000 1.149 314 K CB 0.752 33.243 32.500 -0.015 0.000 0.859 314 K HN -0.107 nan 8.250 nan 0.000 0.514 315 S N 2.589 118.284 115.700 -0.008 0.000 2.546 315 S HA 0.054 4.526 4.470 0.002 0.000 0.290 315 S C -1.635 172.915 174.600 -0.083 0.000 1.290 315 S CA -1.066 57.122 58.200 -0.020 0.000 1.069 315 S CB 0.787 64.029 63.200 0.070 0.000 0.846 315 S HN -0.044 nan 8.310 nan 0.000 0.495 316 P HA -0.069 nan 4.420 nan 0.000 0.219 316 P C 0.614 177.756 177.300 -0.264 0.000 1.146 316 P CA 1.176 64.097 63.100 -0.297 0.000 0.808 316 P CB -0.021 31.382 31.700 -0.495 0.000 0.779 317 F N -0.842 119.145 119.950 0.063 0.000 2.699 317 F HA 0.018 4.546 4.527 0.002 0.000 0.298 317 F C 2.137 177.980 175.800 0.071 0.000 1.154 317 F CA 0.611 58.651 58.000 0.066 0.000 1.457 317 F CB -0.889 38.144 39.000 0.055 0.000 1.106 317 F HN -0.151 nan 8.300 nan 0.000 0.585 318 R N 0.126 120.729 120.500 0.171 0.000 2.189 318 R HA -0.088 4.253 4.340 0.002 0.000 0.223 318 R C 0.798 177.166 176.300 0.113 0.000 1.092 318 R CA 0.371 56.547 56.100 0.127 0.000 0.989 318 R CB -0.417 29.928 30.300 0.074 0.000 0.876 318 R HN 0.185 nan 8.270 nan 0.000 0.457 319 N N 0.867 119.631 118.700 0.106 0.000 2.411 319 N HA 0.034 4.775 4.740 0.002 0.000 0.259 319 N C 0.485 176.080 175.510 0.142 0.000 1.103 319 N CA 0.104 53.215 53.050 0.102 0.000 0.954 319 N CB 1.538 40.075 38.487 0.084 0.000 1.085 319 N HN 0.044 nan 8.380 nan 0.000 0.485 320 A N 4.783 127.683 122.820 0.133 0.000 1.933 320 A HA -0.168 4.153 4.320 0.002 0.000 0.218 320 A C 1.831 179.530 177.584 0.191 0.000 1.175 320 A CA 1.069 53.194 52.037 0.147 0.000 0.628 320 A CB -0.222 18.857 19.000 0.132 0.000 0.814 320 A HN 0.764 nan 8.150 nan 0.000 0.444 321 N N -0.210 118.619 118.700 0.216 0.000 2.166 321 N HA -0.138 4.604 4.740 0.002 0.000 0.186 321 N C 1.606 177.327 175.510 0.352 0.000 1.019 321 N CA 1.474 54.725 53.050 0.334 0.000 0.856 321 N CB -0.472 38.145 38.487 0.215 0.000 0.993 321 N HN 0.459 nan 8.380 nan 0.000 0.426 322 L N 1.933 123.325 121.223 0.282 0.000 2.027 322 L HA -0.067 4.275 4.340 0.002 0.000 0.206 322 L C 2.169 179.183 176.870 0.241 0.000 1.074 322 L CA 1.504 56.525 54.840 0.301 0.000 0.745 322 L CB -0.368 41.852 42.059 0.268 0.000 0.898 322 L HN -0.005 nan 8.230 nan 0.000 0.433 323 R N -0.252 120.372 120.500 0.207 0.000 2.091 323 R HA -0.177 4.164 4.340 0.002 0.000 0.238 323 R C 2.251 178.575 176.300 0.040 0.000 1.136 323 R CA 1.810 57.990 56.100 0.133 0.000 0.959 323 R CB -0.415 29.943 30.300 0.095 0.000 0.856 323 R HN 0.414 nan 8.270 nan 0.000 0.437 324 K N 0.493 120.915 120.400 0.037 0.000 2.057 324 K HA -0.063 4.258 4.320 0.002 0.000 0.206 324 K C 2.214 178.784 176.600 -0.049 0.000 1.050 324 K CA 1.293 57.493 56.287 -0.145 0.000 0.935 324 K CB -0.159 32.250 32.500 -0.152 0.000 0.715 324 K HN 0.141 nan 8.250 nan 0.000 0.439 325 A N 1.459 124.409 122.820 0.217 0.000 1.902 325 A HA -0.166 4.156 4.320 0.002 0.000 0.217 325 A C 2.125 179.808 177.584 0.164 0.000 1.181 325 A CA 1.332 53.550 52.037 0.301 0.000 0.623 325 A CB -0.607 18.612 19.000 0.365 0.000 0.818 325 A HN 0.178 nan 8.150 nan 0.000 0.443 326 I N -0.925 119.703 120.570 0.096 0.000 2.142 326 I HA -0.231 3.941 4.170 0.002 0.000 0.240 326 I C 2.871 179.009 176.117 0.035 0.000 1.078 326 I CA 1.618 62.947 61.300 0.049 0.000 1.343 326 I CB -0.281 37.752 38.000 0.054 0.000 1.046 326 I HN 0.412 nan 8.210 nan 0.000 0.405 327 S N -0.084 115.599 115.700 -0.028 0.000 2.368 327 S HA -0.218 4.254 4.470 0.002 0.000 0.225 327 S C 2.120 176.721 174.600 0.002 0.000 1.030 327 S CA 1.386 59.545 58.200 -0.069 0.000 0.999 327 S CB -0.373 62.710 63.200 -0.194 0.000 0.844 327 S HN 0.363 nan 8.310 nan 0.000 0.459 328 Y N 2.027 122.319 120.300 -0.014 0.000 2.403 328 Y HA 0.033 4.584 4.550 0.002 0.000 0.291 328 Y C 2.831 178.771 175.900 0.067 0.000 1.143 328 Y CA 0.946 59.035 58.100 -0.019 0.000 1.257 328 Y CB -0.555 37.837 38.460 -0.113 0.000 0.984 328 Y HN 0.265 nan 8.280 nan 0.000 0.550 329 S N -0.451 115.393 115.700 0.241 0.000 2.489 329 S HA 0.074 4.545 4.470 0.002 0.000 0.228 329 S C 0.667 175.454 174.600 0.312 0.000 0.995 329 S CA 0.400 58.731 58.200 0.217 0.000 0.934 329 S CB -0.202 63.053 63.200 0.092 0.000 0.771 329 S HN 0.170 nan 8.310 nan 0.000 0.522 330 I N 2.421 123.160 120.570 0.283 0.000 2.312 330 I HA 0.201 4.372 4.170 0.002 0.000 0.290 330 I C -0.425 175.761 176.117 0.115 0.000 1.008 330 I CA -0.599 60.800 61.300 0.164 0.000 1.226 330 I CB 0.986 39.069 38.000 0.139 0.000 1.371 330 I HN -0.117 nan 8.210 nan 0.000 0.468 331 D N 7.058 127.318 120.400 -0.233 0.000 2.416 331 D HA 0.065 4.706 4.640 0.002 0.000 0.240 331 D C 1.272 177.518 176.300 -0.090 0.000 1.250 331 D CA -0.116 53.495 54.000 -0.649 0.000 0.967 331 D CB 0.653 40.890 40.800 -0.939 0.000 1.059 331 D HN 0.299 nan 8.370 nan 0.000 0.512 332 R N 3.260 123.751 120.500 -0.016 0.000 2.120 332 R HA -0.129 4.212 4.340 0.002 0.000 0.234 332 R C 1.835 178.104 176.300 -0.052 0.000 1.123 332 R CA 0.664 56.778 56.100 0.023 0.000 0.975 332 R CB -0.398 29.942 30.300 0.066 0.000 0.866 332 R HN 0.460 nan 8.270 nan 0.000 0.446 333 K N 0.779 121.141 120.400 -0.062 0.000 2.026 333 K HA -0.078 4.243 4.320 0.002 0.000 0.208 333 K C 2.025 178.541 176.600 -0.139 0.000 1.048 333 K CA 1.481 57.724 56.287 -0.073 0.000 0.929 333 K CB -0.094 32.385 32.500 -0.035 0.000 0.713 333 K HN 0.121 nan 8.250 nan 0.000 0.439 334 A N 1.341 124.057 122.820 -0.175 0.000 1.902 334 A HA -0.162 4.159 4.320 0.002 0.000 0.217 334 A C 2.049 179.341 177.584 -0.488 0.000 1.181 334 A CA 1.425 53.313 52.037 -0.248 0.000 0.623 334 A CB -0.646 18.273 19.000 -0.136 0.000 0.818 334 A HN 0.411 nan 8.150 nan 0.000 0.443 335 L N 0.610 121.464 121.223 -0.615 0.000 1.989 335 L HA -0.157 4.184 4.340 0.002 0.000 0.211 335 L C 2.561 179.165 176.870 -0.444 0.000 1.071 335 L CA 2.756 57.149 54.840 -0.744 0.000 0.749 335 L CB -0.653 41.160 42.059 -0.410 0.000 0.890 335 L HN 0.396 nan 8.230 nan 0.000 0.431 336 V N -3.339 116.396 119.914 -0.297 0.000 2.407 336 V HA -0.057 4.064 4.120 0.002 0.000 0.245 336 V C 2.304 178.260 176.094 -0.228 0.000 1.041 336 V CA 1.426 63.563 62.300 -0.271 0.000 1.040 336 V CB -0.885 30.829 31.823 -0.181 0.000 0.671 336 V HN 0.438 nan 8.190 nan 0.000 0.455 337 E N 1.249 121.336 120.200 -0.189 0.000 2.076 337 E HA -0.013 4.339 4.350 0.002 0.000 0.190 337 E C 2.378 178.889 176.600 -0.149 0.000 0.979 337 E CA 1.681 57.996 56.400 -0.141 0.000 0.807 337 E CB -0.212 29.425 29.700 -0.105 0.000 0.761 337 E HN 0.705 nan 8.360 nan 0.000 0.454 338 S N 0.823 116.412 115.700 -0.185 0.000 2.357 338 S HA 0.058 4.529 4.470 0.002 0.000 0.209 338 S C 2.064 176.546 174.600 -0.196 0.000 1.023 338 S CA 0.051 58.151 58.200 -0.167 0.000 0.933 338 S CB -0.008 63.099 63.200 -0.156 0.000 0.897 338 S HN 0.057 nan 8.310 nan 0.000 0.529 339 I N 2.108 122.502 120.570 -0.292 0.000 2.127 339 I HA -0.129 4.042 4.170 0.002 0.000 0.241 339 I C 2.194 178.176 176.117 -0.225 0.000 1.075 339 I CA 1.636 62.770 61.300 -0.277 0.000 1.334 339 I CB -1.376 36.361 38.000 -0.437 0.000 1.040 339 I HN 0.232 nan 8.210 nan 0.000 0.405 340 L N 0.014 121.073 121.223 -0.274 0.000 2.121 340 L HA 0.152 4.493 4.340 0.002 0.000 0.200 340 L C 1.647 178.395 176.870 -0.203 0.000 1.077 340 L CA 0.897 55.579 54.840 -0.264 0.000 0.766 340 L CB -0.910 40.904 42.059 -0.407 0.000 0.931 340 L HN 0.438 nan 8.230 nan 0.000 0.452 341 G N 1.330 110.010 108.800 -0.199 0.000 2.305 341 G HA2 -0.284 3.677 3.960 0.002 0.000 0.287 341 G HA3 -0.284 3.677 3.960 0.002 0.000 0.287 341 G C 0.106 174.931 174.900 -0.126 0.000 1.036 341 G CA 0.783 45.797 45.100 -0.144 0.000 0.887 341 G HN 0.641 nan 8.290 nan 0.000 0.505 342 D N -2.072 118.238 120.400 -0.150 0.000 2.540 342 D HA 0.409 5.050 4.640 0.002 0.000 0.229 342 D C 1.545 177.783 176.300 -0.103 0.000 1.250 342 D CA 0.339 54.267 54.000 -0.121 0.000 0.817 342 D CB -0.266 40.453 40.800 -0.135 0.000 1.060 342 D HN 1.401 nan 8.370 nan 0.000 0.508 343 G N -0.000 108.739 108.800 -0.102 0.000 2.213 343 G HA2 -0.251 3.710 3.960 0.002 0.000 0.226 343 G HA3 -0.251 3.710 3.960 0.002 0.000 0.226 343 G C 0.381 175.243 174.900 -0.065 0.000 0.992 343 G CA 0.043 45.102 45.100 -0.068 0.000 0.632 343 G HN 0.375 nan 8.290 nan 0.000 0.511 344 S N 0.842 116.467 115.700 -0.126 0.000 2.568 344 S HA 0.552 5.023 4.470 0.002 0.000 0.282 344 S C 0.609 175.171 174.600 -0.063 0.000 1.338 344 S CA 0.681 58.813 58.200 -0.113 0.000 1.045 344 S CB 0.793 63.713 63.200 -0.465 0.000 0.873 344 S HN 1.194 nan 8.310 nan 0.000 0.516 345 I N -1.550 119.042 120.570 0.037 0.000 3.002 345 I HA 0.590 4.761 4.170 0.002 0.000 0.310 345 I C -0.286 175.879 176.117 0.080 0.000 1.087 345 I CA -1.277 60.042 61.300 0.032 0.000 1.017 345 I CB 1.361 39.379 38.000 0.030 0.000 1.226 345 I HN 0.395 nan 8.210 nan 0.000 0.443 346 E N 3.331 123.561 120.200 0.050 0.000 2.481 346 E HA 0.089 4.440 4.350 0.002 0.000 0.263 346 E C -2.248 174.395 176.600 0.071 0.000 0.992 346 E CA -1.103 55.336 56.400 0.065 0.000 0.938 346 E CB 0.044 29.769 29.700 0.041 0.000 0.933 346 E HN 0.428 nan 8.360 nan 0.000 0.453 347 P HA 0.045 nan 4.420 nan 0.000 0.293 347 P C -0.294 177.017 177.300 0.017 0.000 1.300 347 P CA -0.167 62.958 63.100 0.042 0.000 0.792 347 P CB 1.164 32.882 31.700 0.031 0.000 0.925 348 N N 2.821 121.525 118.700 0.007 0.000 2.084 348 N HA -0.054 4.687 4.740 0.002 0.000 0.190 348 N C 1.074 176.573 175.510 -0.019 0.000 1.030 348 N CA 2.143 55.192 53.050 -0.001 0.000 0.849 348 N CB -0.052 38.436 38.487 0.002 0.000 1.012 348 N HN 0.603 nan 8.380 nan 0.000 0.423 349 G N -1.520 107.264 108.800 -0.028 0.000 2.791 349 G HA2 0.224 4.185 3.960 0.002 0.000 0.158 349 G HA3 0.224 4.185 3.960 0.002 0.000 0.158 349 G C -0.124 174.739 174.900 -0.062 0.000 1.193 349 G CA 0.064 45.135 45.100 -0.048 0.000 1.032 349 G HN 0.196 nan 8.290 nan 0.000 0.557 350 L N 0.414 121.596 121.223 -0.069 0.000 2.130 350 L HA 0.463 4.804 4.340 0.002 0.000 0.200 350 L C 1.069 177.833 176.870 -0.176 0.000 1.075 350 L CA 0.846 55.639 54.840 -0.078 0.000 0.768 350 L CB -0.184 41.828 42.059 -0.078 0.000 0.933 350 L HN 0.201 nan 8.230 nan 0.000 0.451 351 V N 2.519 122.331 119.914 -0.170 0.000 2.521 351 V HA 0.178 4.299 4.120 0.002 0.000 0.286 351 V C -1.959 173.924 176.094 -0.352 0.000 1.034 351 V CA -1.213 60.826 62.300 -0.435 0.000 1.045 351 V CB 0.118 31.773 31.823 -0.280 0.000 0.974 351 V HN 0.247 nan 8.190 nan 0.000 0.480 352 P HA 0.163 nan 4.420 nan 0.000 0.267 352 P C -0.295 176.961 177.300 -0.074 0.000 1.200 352 P CA 0.091 63.050 63.100 -0.236 0.000 0.772 352 P CB 0.486 32.056 31.700 -0.216 0.000 0.855 353 A N 2.614 125.428 122.820 -0.010 0.000 2.366 353 A HA 0.378 4.699 4.320 0.002 0.000 0.249 353 A C 0.058 177.671 177.584 0.049 0.000 1.084 353 A CA 0.008 52.070 52.037 0.041 0.000 0.794 353 A CB -0.408 18.614 19.000 0.036 0.000 1.034 353 A HN 0.699 nan 8.150 nan 0.000 0.491 357 K N 1.481 122.028 120.400 0.244 0.000 2.207 357 K HA 0.374 4.695 4.320 0.002 0.000 0.255 357 K C -0.631 175.729 176.600 -0.399 0.000 0.941 357 K CA -0.831 55.493 56.287 0.062 0.000 0.825 357 K CB 1.730 34.230 32.500 -0.001 0.000 1.119 357 K HN 0.829 nan 8.250 nan 0.000 0.430 358 D N 3.932 123.885 120.400 -0.745 0.000 2.583 358 D HA -0.058 4.583 4.640 0.002 0.000 0.232 358 D C -1.390 174.408 176.300 -0.837 0.000 1.128 358 D CA -0.815 52.303 54.000 -1.470 0.000 0.859 358 D CB 0.979 41.331 40.800 -0.747 0.000 1.169 358 D HN 0.261 nan 8.370 nan 0.000 0.481 359 P HA -0.072 nan 4.420 nan 0.000 0.234 359 P C 0.774 177.933 177.300 -0.236 0.000 1.167 359 P CA 0.603 63.493 63.100 -0.350 0.000 0.763 359 P CB 0.272 31.842 31.700 -0.217 0.000 0.835 360 S N -2.018 113.523 115.700 -0.265 0.000 2.691 360 S HA 0.346 4.818 4.470 0.002 0.000 0.241 360 S C 1.360 175.879 174.600 -0.134 0.000 1.077 360 S CA 0.334 58.439 58.200 -0.159 0.000 0.900 360 S CB -0.658 62.466 63.200 -0.126 0.000 0.805 360 S HN 0.193 nan 8.310 nan 0.000 0.529 361 G N 0.107 108.812 108.800 -0.159 0.000 2.828 361 G HA2 0.518 4.479 3.960 0.002 0.000 0.244 361 G HA3 0.518 4.479 3.960 0.002 0.000 0.244 361 G C 0.329 175.159 174.900 -0.117 0.000 1.365 361 G CA -0.343 44.691 45.100 -0.110 0.000 1.041 361 G HN 0.526 nan 8.290 nan 0.000 0.560 362 G N -0.618 108.140 108.800 -0.070 0.000 3.609 362 G HA2 0.331 4.292 3.960 0.002 0.000 0.280 362 G HA3 0.331 4.292 3.960 0.002 0.000 0.280 362 G C 0.324 175.212 174.900 -0.019 0.000 1.155 362 G CA -0.283 44.789 45.100 -0.047 0.000 0.876 362 G HN 0.355 nan 8.290 nan 0.000 0.535 363 K N 0.896 121.279 120.400 -0.028 0.000 2.172 363 K HA 0.247 4.568 4.320 0.002 0.000 0.276 363 K C -0.851 175.835 176.600 0.143 0.000 1.013 363 K CA -0.660 55.655 56.287 0.047 0.000 0.913 363 K CB 1.638 34.172 32.500 0.058 0.000 1.055 363 K HN 0.073 nan 8.250 nan 0.000 0.461 364 D N 1.520 122.017 120.400 0.162 0.000 2.389 364 D HA -0.045 4.597 4.640 0.002 0.000 0.247 364 D C 0.603 177.112 176.300 0.348 0.000 1.128 364 D CA -0.070 54.073 54.000 0.238 0.000 0.884 364 D CB 0.500 41.391 40.800 0.151 0.000 1.194 364 D HN 0.416 nan 8.370 nan 0.000 0.441 365 F N 3.785 123.934 119.950 0.332 0.000 2.091 365 F HA -0.236 4.293 4.527 0.003 0.000 0.299 365 F C 2.065 177.867 175.800 0.003 0.000 1.103 365 F CA 2.184 60.266 58.000 0.136 0.000 1.228 365 F CB -0.257 38.711 39.000 -0.054 0.000 0.984 365 F HN 0.497 nan 8.300 nan 0.000 0.477 366 A N -0.076 122.860 122.820 0.193 0.000 1.933 366 A HA -0.200 4.122 4.320 0.002 0.000 0.218 366 A C 2.201 179.763 177.584 -0.036 0.000 1.175 366 A CA 1.845 53.916 52.037 0.056 0.000 0.628 366 A CB -0.651 18.402 19.000 0.088 0.000 0.814 366 A HN 0.484 nan 8.150 nan 0.000 0.444 367 K N -0.402 120.003 120.400 0.009 0.000 2.057 367 K HA -0.109 4.212 4.320 0.002 0.000 0.207 367 K C 1.871 178.444 176.600 -0.045 0.000 1.049 367 K CA 1.317 57.602 56.287 -0.004 0.000 0.931 367 K CB -0.102 32.417 32.500 0.031 0.000 0.714 367 K HN 0.384 nan 8.250 nan 0.000 0.440 368 E N 0.476 120.638 120.200 -0.063 0.000 2.150 368 E HA -0.113 4.239 4.350 0.002 0.000 0.193 368 E C 1.939 178.401 176.600 -0.229 0.000 0.985 368 E CA 0.945 57.286 56.400 -0.098 0.000 0.814 368 E CB -0.028 29.670 29.700 -0.003 0.000 0.752 368 E HN 0.310 nan 8.360 nan 0.000 0.466 369 A N 0.889 123.486 122.820 -0.371 0.000 2.016 369 A HA 0.222 4.543 4.320 0.002 0.000 0.217 369 A C 1.345 178.811 177.584 -0.197 0.000 1.162 369 A CA 1.288 53.095 52.037 -0.384 0.000 0.662 369 A CB -0.488 18.203 19.000 -0.515 0.000 0.812 369 A HN 0.294 nan 8.150 nan 0.000 0.450 370 G N -1.375 107.344 108.800 -0.136 0.000 2.796 370 G HA2 0.028 3.989 3.960 0.002 0.000 0.226 370 G HA3 0.028 3.989 3.960 0.002 0.000 0.226 370 G C -0.064 174.797 174.900 -0.065 0.000 1.381 370 G CA 0.040 45.094 45.100 -0.077 0.000 0.867 370 G HN 1.412 nan 8.290 nan 0.000 0.552 371 S N -0.921 114.754 115.700 -0.041 0.000 2.521 371 S HA 0.660 5.131 4.470 0.002 0.000 0.295 371 S C 0.435 175.015 174.600 -0.033 0.000 1.098 371 S CA -0.064 58.115 58.200 -0.035 0.000 0.999 371 S CB 1.692 64.882 63.200 -0.016 0.000 1.034 371 S HN 0.652 nan 8.310 nan 0.000 0.483 372 Q N 3.321 123.091 119.800 -0.049 0.000 2.172 372 Q HA 0.365 4.706 4.340 0.002 0.000 0.217 372 Q C -0.541 175.404 176.000 -0.093 0.000 0.832 372 Q CA 0.017 55.785 55.803 -0.059 0.000 1.010 372 Q CB 0.493 29.190 28.738 -0.068 0.000 1.133 372 Q HN 0.637 nan 8.270 nan 0.000 0.489 373 I N 1.694 122.224 120.570 -0.067 0.000 2.325 373 I HA 0.210 4.381 4.170 0.002 0.000 0.291 373 I C -0.078 176.035 176.117 -0.006 0.000 1.019 373 I CA -0.097 61.163 61.300 -0.068 0.000 1.302 373 I CB 0.949 38.924 38.000 -0.041 0.000 1.401 373 I HN 0.082 nan 8.210 nan 0.000 0.485 374 E N 6.342 126.546 120.200 0.006 0.000 2.308 374 E HA 0.231 4.582 4.350 0.002 0.000 0.275 374 E C -1.865 174.882 176.600 0.246 0.000 0.890 374 E CA -0.757 55.723 56.400 0.134 0.000 0.754 374 E CB 2.191 32.003 29.700 0.188 0.000 1.207 374 E HN 0.469 nan 8.360 nan 0.000 0.426 375 Y N 4.263 124.641 120.300 0.131 0.000 2.367 375 Y HA 0.455 5.006 4.550 0.002 0.000 0.342 375 Y C -1.256 174.720 175.900 0.126 0.000 0.979 375 Y CA -0.555 57.629 58.100 0.139 0.000 1.161 375 Y CB 1.028 39.550 38.460 0.102 0.000 1.155 375 Y HN 0.454 nan 8.280 nan 0.000 0.503 376 D N 4.287 124.418 120.400 -0.449 0.000 2.333 376 D HA 0.028 4.669 4.640 0.002 0.000 0.225 376 D C 0.401 176.443 176.300 -0.431 0.000 1.345 376 D CA 0.271 53.961 54.000 -0.517 0.000 0.971 376 D CB 1.011 41.618 40.800 -0.322 0.000 1.451 376 D HN 0.682 nan 8.370 nan 0.000 0.561 377 T N 0.791 115.078 114.554 -0.445 0.000 2.995 377 T HA -0.085 4.267 4.350 0.002 0.000 0.269 377 T C 1.677 176.299 174.700 -0.130 0.000 1.091 377 T CA 0.937 62.923 62.100 -0.190 0.000 1.128 377 T CB 0.244 69.063 68.868 -0.081 0.000 0.891 377 T HN 0.328 nan 8.240 nan 0.000 0.492 378 K N 1.309 121.614 120.400 -0.159 0.000 2.026 378 K HA -0.087 4.234 4.320 0.002 0.000 0.208 378 K C 2.383 178.910 176.600 -0.122 0.000 1.048 378 K CA 1.219 57.442 56.287 -0.107 0.000 0.929 378 K CB -0.090 32.349 32.500 -0.101 0.000 0.713 378 K HN 0.311 nan 8.250 nan 0.000 0.439 379 K N 0.024 120.260 120.400 -0.273 0.000 2.097 379 K HA -0.096 4.225 4.320 0.002 0.000 0.205 379 K C 2.184 178.625 176.600 -0.265 0.000 1.050 379 K CA 1.054 57.092 56.287 -0.415 0.000 0.938 379 K CB -0.152 31.703 32.500 -1.075 0.000 0.718 379 K HN 0.214 nan 8.250 nan 0.000 0.442 380 A N 2.200 124.907 122.820 -0.188 0.000 1.892 380 A HA -0.255 4.066 4.320 0.002 0.000 0.218 380 A C 1.948 179.654 177.584 0.203 0.000 1.188 380 A CA 1.818 53.919 52.037 0.106 0.000 0.631 380 A CB -0.398 18.665 19.000 0.106 0.000 0.822 380 A HN 0.223 nan 8.150 nan 0.000 0.447 381 K N -0.740 119.742 120.400 0.135 0.000 2.057 381 K HA -0.186 4.135 4.320 0.002 0.000 0.207 381 K C 2.198 178.916 176.600 0.197 0.000 1.049 381 K CA 1.524 57.926 56.287 0.191 0.000 0.931 381 K CB -0.164 32.401 32.500 0.109 0.000 0.714 381 K HN 0.728 nan 8.250 nan 0.000 0.440 382 E N 0.130 120.418 120.200 0.146 0.000 2.077 382 E HA -0.205 4.146 4.350 0.002 0.000 0.193 382 E C 1.716 178.389 176.600 0.123 0.000 0.989 382 E CA 1.229 57.689 56.400 0.100 0.000 0.800 382 E CB -0.030 29.717 29.700 0.079 0.000 0.746 382 E HN 0.312 nan 8.360 nan 0.000 0.452 383 Y N -0.178 120.183 120.300 0.101 0.000 2.293 383 Y HA -0.181 4.370 4.550 0.001 0.000 0.291 383 Y C 2.062 178.100 175.900 0.230 0.000 1.137 383 Y CA 1.399 59.601 58.100 0.169 0.000 1.202 383 Y CB -0.590 38.029 38.460 0.264 0.000 0.990 383 Y HN 0.346 nan 8.280 nan 0.000 0.537 384 W N 1.182 122.593 121.300 0.185 0.000 2.388 384 W HA -0.168 4.493 4.660 0.002 0.000 0.294 384 W C 1.393 177.939 176.519 0.046 0.000 1.212 384 W CA 1.202 58.610 57.345 0.105 0.000 1.271 384 W CB 0.164 29.678 29.460 0.090 0.000 1.126 384 W HN 0.034 nan 8.180 nan 0.000 0.535 385 E N 1.095 121.241 120.200 -0.090 0.000 2.085 385 E HA -0.220 4.131 4.350 0.002 0.000 0.194 385 E C 1.883 178.351 176.600 -0.220 0.000 0.994 385 E CA 1.596 57.843 56.400 -0.255 0.000 0.801 385 E CB -0.510 29.110 29.700 -0.134 0.000 0.743 385 E HN 0.440 nan 8.360 nan 0.000 0.453 386 K N 0.531 120.852 120.400 -0.132 0.000 2.026 386 K HA -0.062 4.259 4.320 0.002 0.000 0.208 386 K C 2.216 178.753 176.600 -0.105 0.000 1.048 386 K CA 1.209 57.419 56.287 -0.130 0.000 0.929 386 K CB -0.186 32.216 32.500 -0.164 0.000 0.713 386 K HN 0.055 nan 8.250 nan 0.000 0.439 387 A N 2.030 124.824 122.820 -0.042 0.000 1.908 387 A HA -0.222 4.099 4.320 0.002 0.000 0.218 387 A C 1.925 179.416 177.584 -0.155 0.000 1.181 387 A CA 1.628 53.662 52.037 -0.005 0.000 0.627 387 A CB -0.363 18.764 19.000 0.212 0.000 0.818 387 A HN 0.200 nan 8.150 nan 0.000 0.445 388 K N -0.521 119.631 120.400 -0.413 0.000 2.063 388 K HA -0.198 4.123 4.320 0.002 0.000 0.208 388 K C 2.233 178.678 176.600 -0.259 0.000 1.048 388 K CA 1.779 57.776 56.287 -0.484 0.000 0.928 388 K CB -0.155 31.899 32.500 -0.743 0.000 0.713 388 K HN 0.531 nan 8.250 nan 0.000 0.442 389 K N 1.339 121.612 120.400 -0.211 0.000 2.062 389 K HA -0.149 4.173 4.320 0.002 0.000 0.205 389 K C 1.739 178.279 176.600 -0.100 0.000 1.051 389 K CA 1.371 57.574 56.287 -0.141 0.000 0.941 389 K CB 0.173 32.597 32.500 -0.126 0.000 0.719 389 K HN 0.140 nan 8.250 nan 0.000 0.440 390 E N 0.429 120.577 120.200 -0.087 0.000 2.072 390 E HA -0.135 4.216 4.350 0.002 0.000 0.191 390 E C 1.961 178.532 176.600 -0.048 0.000 0.985 390 E CA 1.002 57.370 56.400 -0.054 0.000 0.801 390 E CB 0.062 29.742 29.700 -0.034 0.000 0.750 390 E HN 0.271 nan 8.360 nan 0.000 0.452 391 L N -0.436 120.754 121.223 -0.056 0.000 2.341 391 L HA 0.096 4.438 4.340 0.002 0.000 0.214 391 L C 1.210 178.048 176.870 -0.053 0.000 1.115 391 L CA 0.388 55.201 54.840 -0.045 0.000 0.820 391 L CB -0.091 41.947 42.059 -0.036 0.000 0.944 391 L HN 0.291 nan 8.230 nan 0.000 0.452 392 G N 1.850 110.606 108.800 -0.074 0.000 2.272 392 G HA2 -0.275 3.686 3.960 0.002 0.000 0.280 392 G HA3 -0.275 3.686 3.960 0.002 0.000 0.280 392 G C 0.041 174.901 174.900 -0.067 0.000 1.067 392 G CA 0.613 45.672 45.100 -0.070 0.000 0.902 392 G HN 0.482 nan 8.290 nan 0.000 0.500 393 I N -3.383 117.133 120.570 -0.091 0.000 2.846 393 I HA 0.860 5.031 4.170 0.002 0.000 0.307 393 I C 0.846 176.900 176.117 -0.105 0.000 1.053 393 I CA -0.601 60.660 61.300 -0.064 0.000 1.050 393 I CB 2.118 40.110 38.000 -0.013 0.000 1.239 393 I HN 0.210 nan 8.210 nan 0.000 0.439 394 S N 1.144 116.822 115.700 -0.038 0.000 2.526 394 S HA 0.231 4.702 4.470 0.002 0.000 0.220 394 S C 0.601 175.257 174.600 0.094 0.000 1.017 394 S CA 0.178 58.361 58.200 -0.030 0.000 0.930 394 S CB 0.171 63.365 63.200 -0.009 0.000 0.856 394 S HN 0.923 nan 8.310 nan 0.000 0.497 395 T N 0.677 115.341 114.554 0.184 0.000 2.840 395 T HA 0.632 4.983 4.350 0.002 0.000 0.317 395 T C -2.599 172.261 174.700 0.266 0.000 1.401 395 T CA -0.537 61.716 62.100 0.254 0.000 1.028 395 T CB 1.620 70.563 68.868 0.126 0.000 1.317 395 T HN 0.317 nan 8.240 nan 0.000 0.495 396 L N 2.509 123.838 121.223 0.177 0.000 2.493 396 L HA 0.822 5.163 4.340 0.002 0.000 0.265 396 L C -0.546 176.332 176.870 0.012 0.000 0.954 396 L CA 0.090 54.965 54.840 0.058 0.000 0.844 396 L CB 2.175 44.205 42.059 -0.049 0.000 1.302 396 L HN 0.809 nan 8.230 nan 0.000 0.405 400 I N 3.044 123.646 120.570 0.054 0.000 2.328 400 I HA 0.344 4.515 4.170 0.002 0.000 0.287 400 I C -0.349 175.787 176.117 0.032 0.000 1.012 400 I CA -1.046 60.277 61.300 0.038 0.000 1.195 400 I CB 1.275 39.286 38.000 0.019 0.000 1.350 400 I HN 0.349 nan 8.210 nan 0.000 0.464 401 L N 6.369 127.608 121.223 0.028 0.000 2.380 401 L HA 0.506 4.847 4.340 0.002 0.000 0.273 401 L C 0.074 176.923 176.870 -0.036 0.000 1.138 401 L CA 0.924 55.764 54.840 -0.001 0.000 0.832 401 L CB 1.222 43.273 42.059 -0.014 0.000 1.124 401 L HN 0.681 nan 8.230 nan 0.000 0.454 402 S N 2.506 118.193 115.700 -0.021 0.000 2.570 402 S HA 0.491 4.962 4.470 0.002 0.000 0.270 402 S C -0.829 173.770 174.600 -0.002 0.000 1.149 402 S CA -0.426 57.765 58.200 -0.015 0.000 0.837 402 S CB 1.414 64.620 63.200 0.009 0.000 1.124 402 S HN 0.934 nan 8.310 nan 0.000 0.465 403 S N 0.883 116.589 115.700 0.011 0.000 2.566 403 S HA 0.096 4.567 4.470 0.002 0.000 0.280 403 S C 0.658 175.278 174.600 0.033 0.000 1.343 403 S CA 0.539 58.760 58.200 0.036 0.000 1.036 403 S CB 0.117 63.349 63.200 0.053 0.000 0.866 403 S HN 0.753 nan 8.310 nan 0.000 0.526 404 D N 2.034 122.456 120.400 0.037 0.000 2.328 404 D HA 0.231 4.872 4.640 0.002 0.000 0.221 404 D C 0.636 176.953 176.300 0.028 0.000 1.072 404 D CA 0.001 54.019 54.000 0.030 0.000 0.850 404 D CB -0.626 40.190 40.800 0.028 0.000 0.922 404 D HN 0.547 nan 8.370 nan 0.000 0.516 405 A N 0.623 123.462 122.820 0.031 0.000 2.507 405 A HA 0.057 4.378 4.320 0.002 0.000 0.235 405 A C 0.924 178.518 177.584 0.018 0.000 1.070 405 A CA -0.015 52.036 52.037 0.022 0.000 0.768 405 A CB 0.197 19.211 19.000 0.025 0.000 1.011 405 A HN -0.012 nan 8.150 nan 0.000 0.502 406 D N 0.554 120.959 120.400 0.008 0.000 2.092 406 D HA -0.166 4.476 4.640 0.002 0.000 0.193 406 D C 2.400 178.701 176.300 0.002 0.000 0.994 406 D CA 2.508 56.509 54.000 0.003 0.000 0.828 406 D CB -0.070 40.727 40.800 -0.005 0.000 0.963 406 D HN 0.673 nan 8.370 nan 0.000 0.450 407 S N -0.931 114.767 115.700 -0.003 0.000 2.402 407 S HA -0.081 4.391 4.470 0.002 0.000 0.229 407 S C 2.061 176.674 174.600 0.021 0.000 1.021 407 S CA 1.024 59.218 58.200 -0.011 0.000 0.974 407 S CB -0.216 62.966 63.200 -0.029 0.000 0.800 407 S HN 0.016 nan 8.310 nan 0.000 0.484 408 S N 2.026 117.750 115.700 0.041 0.000 2.383 408 S HA 0.028 4.499 4.470 0.002 0.000 0.227 408 S C 1.871 176.502 174.600 0.053 0.000 1.026 408 S CA 1.067 59.303 58.200 0.061 0.000 0.981 408 S CB -0.228 63.003 63.200 0.053 0.000 0.818 408 S HN 0.605 nan 8.310 nan 0.000 0.472 409 K N 1.290 121.712 120.400 0.038 0.000 2.057 409 K HA -0.056 4.266 4.320 0.002 0.000 0.207 409 K C 2.137 178.764 176.600 0.045 0.000 1.049 409 K CA 1.034 57.343 56.287 0.037 0.000 0.931 409 K CB -0.114 32.402 32.500 0.027 0.000 0.714 409 K HN 0.243 nan 8.250 nan 0.000 0.440 410 K N 0.254 120.675 120.400 0.034 0.000 2.020 410 K HA -0.148 4.174 4.320 0.002 0.000 0.212 410 K C 2.285 178.928 176.600 0.073 0.000 1.050 410 K CA 1.969 58.276 56.287 0.034 0.000 0.929 410 K CB -0.328 32.166 32.500 -0.011 0.000 0.714 410 K HN 0.127 nan 8.250 nan 0.000 0.443 411 T N 1.061 115.659 114.554 0.073 0.000 2.708 411 T HA -0.128 4.224 4.350 0.002 0.000 0.266 411 T C 1.913 176.711 174.700 0.163 0.000 1.037 411 T CA 1.281 63.460 62.100 0.131 0.000 1.146 411 T CB -0.272 68.698 68.868 0.170 0.000 0.865 411 T HN 0.038 nan 8.240 nan 0.000 0.435 412 V N 1.356 121.336 119.914 0.110 0.000 2.427 412 V HA -0.148 3.973 4.120 0.002 0.000 0.248 412 V C 2.310 178.452 176.094 0.081 0.000 1.051 412 V CA 1.827 64.178 62.300 0.086 0.000 1.048 412 V CB -0.431 31.424 31.823 0.053 0.000 0.666 412 V HN 0.551 nan 8.190 nan 0.000 0.456 413 E N -0.721 119.532 120.200 0.088 0.000 2.072 413 E HA -0.236 4.115 4.350 0.002 0.000 0.191 413 E C 2.018 178.672 176.600 0.091 0.000 0.985 413 E CA 1.644 58.089 56.400 0.075 0.000 0.801 413 E CB -0.270 29.473 29.700 0.071 0.000 0.750 413 E HN 0.707 nan 8.360 nan 0.000 0.452 414 F N 1.302 121.254 119.950 0.003 0.000 2.146 414 F HA -0.187 4.341 4.527 0.002 0.000 0.298 414 F C 2.107 177.910 175.800 0.004 0.000 1.096 414 F CA 0.983 58.981 58.000 -0.003 0.000 1.275 414 F CB -0.127 38.865 39.000 -0.013 0.000 1.008 414 F HN -0.217 nan 8.300 nan 0.000 0.480 415 V N 0.781 120.749 119.914 0.090 0.000 2.295 415 V HA -0.330 3.791 4.120 0.002 0.000 0.246 415 V C 2.456 178.506 176.094 -0.073 0.000 1.049 415 V CA 2.250 64.550 62.300 -0.001 0.000 1.024 415 V CB -0.917 30.958 31.823 0.087 0.000 0.648 415 V HN 0.491 nan 8.190 nan 0.000 0.447 416 Q N 0.351 120.129 119.800 -0.037 0.000 2.030 416 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 416 Q C 2.238 178.188 176.000 -0.084 0.000 0.986 416 Q CA 2.358 58.136 55.803 -0.042 0.000 0.843 416 Q CB -0.569 28.162 28.738 -0.011 0.000 0.904 416 Q HN 0.616 nan 8.270 nan 0.000 0.420 417 G N -0.128 108.600 108.800 -0.120 0.000 2.418 417 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 417 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 417 G C 1.511 176.295 174.900 -0.194 0.000 1.158 417 G CA 0.915 45.929 45.100 -0.143 0.000 0.771 417 G HN 0.390 nan 8.290 nan 0.000 0.545 418 S N 0.519 116.029 115.700 -0.317 0.000 2.356 418 S HA -0.051 4.420 4.470 0.002 0.000 0.223 418 S C 2.295 176.817 174.600 -0.130 0.000 1.032 418 S CA 1.034 59.060 58.200 -0.289 0.000 1.005 418 S CB -0.233 62.710 63.200 -0.429 0.000 0.867 418 S HN 0.386 nan 8.310 nan 0.000 0.449 419 I N 1.354 121.858 120.570 -0.110 0.000 2.142 419 I HA -0.222 3.949 4.170 0.002 0.000 0.240 419 I C 2.823 178.879 176.117 -0.100 0.000 1.078 419 I CA 1.324 62.574 61.300 -0.083 0.000 1.343 419 I CB -0.387 37.570 38.000 -0.070 0.000 1.046 419 I HN 0.332 nan 8.210 nan 0.000 0.405 420 Q N 0.623 120.369 119.800 -0.090 0.000 2.124 420 Q HA -0.285 4.056 4.340 0.002 0.000 0.202 420 Q C 1.736 177.700 176.000 -0.061 0.000 0.977 420 Q CA 2.150 57.906 55.803 -0.078 0.000 0.850 420 Q CB 0.004 28.708 28.738 -0.056 0.000 0.901 420 Q HN 0.464 nan 8.270 nan 0.000 0.429 421 D N -0.672 119.693 120.400 -0.058 0.000 2.117 421 D HA -0.095 4.546 4.640 0.002 0.000 0.198 421 D C 1.653 177.943 176.300 -0.017 0.000 0.982 421 D CA 1.358 55.337 54.000 -0.034 0.000 0.828 421 D CB -0.008 40.767 40.800 -0.041 0.000 0.967 421 D HN 0.345 nan 8.370 nan 0.000 0.464 422 A N -0.230 122.577 122.820 -0.022 0.000 1.968 422 A HA 0.127 4.448 4.320 0.002 0.000 0.217 422 A C 0.884 178.471 177.584 0.006 0.000 1.169 422 A CA 0.506 52.546 52.037 0.004 0.000 0.638 422 A CB -0.214 18.798 19.000 0.020 0.000 0.812 422 A HN 0.286 nan 8.150 nan 0.000 0.446 423 L N 1.644 122.831 121.223 -0.060 0.000 2.295 423 L HA 0.300 4.641 4.340 0.002 0.000 0.281 423 L C -1.311 175.538 176.870 -0.035 0.000 1.018 423 L CA -0.851 53.914 54.840 -0.125 0.000 0.841 423 L CB 1.234 42.987 42.059 -0.510 0.000 1.218 423 L HN 0.067 nan 8.230 nan 0.000 0.424 424 D N 3.049 123.548 120.400 0.165 0.000 2.383 424 D HA 0.285 4.926 4.640 0.002 0.000 0.252 424 D C 1.146 177.631 176.300 0.309 0.000 1.166 424 D CA 1.064 55.173 54.000 0.183 0.000 0.879 424 D CB 1.705 42.606 40.800 0.168 0.000 1.164 424 D HN 0.851 nan 8.370 nan 0.000 0.462 425 G N 1.402 110.315 108.800 0.188 0.000 2.176 425 G HA2 -0.223 3.738 3.960 0.002 0.000 0.232 425 G HA3 -0.223 3.738 3.960 0.002 0.000 0.232 425 G C 0.132 175.120 174.900 0.146 0.000 0.986 425 G CA -0.059 45.179 45.100 0.230 0.000 0.643 425 G HN 0.489 nan 8.290 nan 0.000 0.522 426 V N 1.209 121.102 119.914 -0.035 0.000 2.398 426 V HA 0.654 4.776 4.120 0.002 0.000 0.286 426 V C 0.329 176.374 176.094 -0.083 0.000 1.026 426 V CA -0.466 61.732 62.300 -0.170 0.000 0.868 426 V CB 1.733 33.291 31.823 -0.442 0.000 0.982 426 V HN 0.420 nan 8.190 nan 0.000 0.443 427 K N 3.848 124.222 120.400 -0.044 0.000 2.270 427 K HA 0.795 5.116 4.320 0.002 0.000 0.255 427 K C -1.702 174.890 176.600 -0.013 0.000 0.936 427 K CA -0.511 55.764 56.287 -0.019 0.000 0.809 427 K CB 2.111 34.614 32.500 0.004 0.000 1.131 427 K HN 0.470 nan 8.250 nan 0.000 0.427 428 V N 3.238 123.146 119.914 -0.011 0.000 2.588 428 V HA 0.375 4.496 4.120 0.002 0.000 0.304 428 V C -0.125 175.975 176.094 0.011 0.000 1.042 428 V CA -0.755 61.547 62.300 0.003 0.000 0.877 428 V CB 1.623 33.439 31.823 -0.011 0.000 0.996 428 V HN 1.040 nan 8.190 nan 0.000 0.425 429 T N 1.418 115.987 114.554 0.025 0.000 2.949 429 T HA 0.879 5.230 4.350 0.002 0.000 0.287 429 T C -0.400 174.317 174.700 0.029 0.000 1.034 429 T CA -0.710 61.405 62.100 0.026 0.000 1.018 429 T CB 1.981 70.867 68.868 0.031 0.000 1.135 429 T HN 1.008 nan 8.240 nan 0.000 0.532 430 V N -1.850 118.081 119.914 0.028 0.000 2.876 430 V HA 0.856 4.977 4.120 0.002 0.000 0.312 430 V C -0.629 175.483 176.094 0.030 0.000 1.085 430 V CA -0.829 61.489 62.300 0.029 0.000 0.945 430 V CB 2.019 33.857 31.823 0.026 0.000 1.017 430 V HN 0.982 nan 8.190 nan 0.000 0.428 431 S N 4.471 120.189 115.700 0.030 0.000 2.259 431 S HA 0.533 5.004 4.470 0.002 0.000 0.181 431 S C -2.859 171.754 174.600 0.021 0.000 1.589 431 S CA -0.819 57.397 58.200 0.028 0.000 1.234 431 S CB 1.081 64.302 63.200 0.035 0.000 1.119 431 S HN 0.801 nan 8.310 nan 0.000 0.458 432 P HA 0.370 nan 4.420 nan 0.000 0.282 432 P C -0.525 176.786 177.300 0.019 0.000 1.262 432 P CA -0.348 62.764 63.100 0.019 0.000 0.773 432 P CB 1.026 32.740 31.700 0.023 0.000 0.879 433 V N 1.068 120.992 119.914 0.017 0.000 3.159 433 V HA 0.750 4.871 4.120 0.002 0.000 0.308 433 V C -2.921 173.190 176.094 0.029 0.000 1.190 433 V CA -3.241 59.069 62.300 0.017 0.000 1.037 433 V CB 1.832 33.659 31.823 0.006 0.000 1.060 433 V HN 0.167 nan 8.190 nan 0.000 0.437 434 P HA 0.279 nan 4.420 nan 0.000 0.272 434 P C 0.409 177.766 177.300 0.094 0.000 1.240 434 P CA -0.156 62.989 63.100 0.074 0.000 0.791 434 P CB 0.377 32.117 31.700 0.067 0.000 0.978 435 F N 1.821 121.766 119.950 -0.008 0.000 2.065 435 F HA -0.289 4.239 4.527 0.002 0.000 0.298 435 F C 2.287 178.084 175.800 -0.005 0.000 1.112 435 F CA 2.788 60.782 58.000 -0.009 0.000 1.212 435 F CB -0.863 38.131 39.000 -0.011 0.000 0.975 435 F HN 0.317 nan 8.300 nan 0.000 0.476 436 S N -0.599 115.135 115.700 0.057 0.000 2.399 436 S HA -0.142 4.329 4.470 0.002 0.000 0.231 436 S C 2.003 176.534 174.600 -0.115 0.000 1.022 436 S CA 1.302 59.468 58.200 -0.057 0.000 0.983 436 S CB -1.202 62.036 63.200 0.064 0.000 0.803 436 S HN 0.220 nan 8.310 nan 0.000 0.480 437 V N 2.338 122.212 119.914 -0.066 0.000 2.307 437 V HA -0.101 4.020 4.120 0.002 0.000 0.245 437 V C 2.903 178.937 176.094 -0.100 0.000 1.045 437 V CA 2.090 64.356 62.300 -0.058 0.000 1.024 437 V CB -0.876 30.936 31.823 -0.018 0.000 0.651 437 V HN 0.530 nan 8.190 nan 0.000 0.449 438 R N -0.163 120.251 120.500 -0.144 0.000 2.091 438 R HA -0.195 4.147 4.340 0.002 0.000 0.238 438 R C 2.243 178.397 176.300 -0.242 0.000 1.136 438 R CA 1.816 57.810 56.100 -0.177 0.000 0.959 438 R CB -0.386 29.804 30.300 -0.183 0.000 0.856 438 R HN 0.431 nan 8.270 nan 0.000 0.437 439 L N 1.090 122.088 121.223 -0.375 0.000 2.017 439 L HA -0.137 4.204 4.340 0.002 0.000 0.208 439 L C 1.692 178.454 176.870 -0.179 0.000 1.073 439 L CA 2.343 56.972 54.840 -0.352 0.000 0.745 439 L CB -0.846 40.904 42.059 -0.514 0.000 0.894 439 L HN 0.224 nan 8.230 nan 0.000 0.432 440 D N -0.841 119.477 120.400 -0.136 0.000 2.097 440 D HA -0.206 4.435 4.640 0.002 0.000 0.195 440 D C 2.279 178.568 176.300 -0.019 0.000 0.989 440 D CA 1.455 55.418 54.000 -0.063 0.000 0.827 440 D CB -0.004 40.770 40.800 -0.043 0.000 0.966 440 D HN 0.271 nan 8.370 nan 0.000 0.456 441 R N -0.151 120.343 120.500 -0.009 0.000 2.120 441 R HA -0.033 4.309 4.340 0.002 0.000 0.234 441 R C 2.474 178.868 176.300 0.156 0.000 1.123 441 R CA 1.177 57.318 56.100 0.069 0.000 0.975 441 R CB -0.186 30.155 30.300 0.068 0.000 0.866 441 R HN 0.130 nan 8.270 nan 0.000 0.446 442 S N 0.948 116.657 115.700 0.015 0.000 2.355 442 S HA -0.137 4.334 4.470 0.002 0.000 0.222 442 S C 1.614 176.292 174.600 0.130 0.000 1.031 442 S CA 1.449 59.622 58.200 -0.044 0.000 0.993 442 S CB -0.310 62.755 63.200 -0.225 0.000 0.859 442 S HN 0.354 nan 8.310 nan 0.000 0.453 443 N N 1.109 119.832 118.700 0.038 0.000 2.188 443 N HA -0.040 4.701 4.740 0.002 0.000 0.184 443 N C 1.340 176.888 175.510 0.063 0.000 1.018 443 N CA 1.173 54.238 53.050 0.025 0.000 0.858 443 N CB -0.008 38.461 38.487 -0.029 0.000 0.989 443 N HN 0.279 nan 8.380 nan 0.000 0.426 444 K N -1.261 119.187 120.400 0.080 0.000 2.393 444 K HA 0.195 4.516 4.320 0.002 0.000 0.193 444 K C 0.587 177.230 176.600 0.072 0.000 1.026 444 K CA 0.531 56.856 56.287 0.063 0.000 1.064 444 K CB 0.379 32.906 32.500 0.044 0.000 0.833 444 K HN 0.300 nan 8.250 nan 0.000 0.521 445 G N 2.794 111.687 108.800 0.155 0.000 2.136 445 G HA2 -0.243 3.718 3.960 0.002 0.000 0.242 445 G HA3 -0.243 3.718 3.960 0.002 0.000 0.242 445 G C -0.166 174.656 174.900 -0.130 0.000 0.989 445 G CA 0.339 45.421 45.100 -0.030 0.000 0.682 445 G HN 0.382 nan 8.290 nan 0.000 0.522 446 D N 0.412 120.875 120.400 0.105 0.000 2.801 446 D HA 0.500 5.141 4.640 0.002 0.000 0.232 446 D C 0.341 176.761 176.300 0.201 0.000 1.128 446 D CA -0.110 53.939 54.000 0.083 0.000 1.003 446 D CB -0.986 39.864 40.800 0.084 0.000 1.110 446 D HN 0.682 nan 8.370 nan 0.000 0.477 447 F N -1.518 118.441 119.950 0.014 0.000 2.770 447 F HA 0.396 4.924 4.527 0.002 0.000 0.313 447 F C -0.132 175.679 175.800 0.018 0.000 1.154 447 F CA -0.958 57.045 58.000 0.006 0.000 0.923 447 F CB 0.660 39.651 39.000 -0.015 0.000 1.301 447 F HN -0.275 nan 8.300 nan 0.000 0.449 448 D N 1.005 121.487 120.400 0.138 0.000 2.414 448 D HA 0.362 5.004 4.640 0.002 0.000 0.237 448 D C 0.348 176.630 176.300 -0.029 0.000 0.975 448 D CA 1.271 55.298 54.000 0.045 0.000 0.917 448 D CB 0.431 41.347 40.800 0.194 0.000 1.061 448 D HN 0.694 nan 8.370 nan 0.000 0.480 449 A N 0.447 123.343 122.820 0.126 0.000 2.380 449 A HA 0.637 4.958 4.320 0.002 0.000 0.315 449 A C -1.187 176.444 177.584 0.077 0.000 1.101 449 A CA -0.566 51.509 52.037 0.064 0.000 0.771 449 A CB 2.393 21.332 19.000 -0.102 0.000 1.287 449 A HN -0.017 nan 8.150 nan 0.000 0.436 450 V N 2.995 122.830 119.914 -0.132 0.000 2.733 450 V HA 0.557 4.678 4.120 0.002 0.000 0.306 450 V C -1.208 174.791 176.094 -0.158 0.000 1.084 450 V CA -0.563 61.571 62.300 -0.276 0.000 0.905 450 V CB 1.507 32.901 31.823 -0.715 0.000 1.010 450 V HN 0.767 nan 8.190 nan 0.000 0.424 451 I N 6.778 127.279 120.570 -0.115 0.000 2.331 451 I HA 0.781 4.952 4.170 0.002 0.000 0.292 451 I C 0.819 176.847 176.117 -0.149 0.000 0.998 451 I CA 0.433 61.673 61.300 -0.100 0.000 1.267 451 I CB 1.399 39.368 38.000 -0.051 0.000 1.386 451 I HN 0.826 nan 8.210 nan 0.000 0.476 452 G N 3.399 112.043 108.800 -0.261 0.000 2.753 452 G HA2 0.825 4.787 3.960 0.002 0.000 0.303 452 G HA3 0.825 4.787 3.960 0.002 0.000 0.303 452 G C -0.999 173.520 174.900 -0.635 0.000 1.242 452 G CA -0.239 44.675 45.100 -0.310 0.000 0.810 452 G HN 0.847 nan 8.290 nan 0.000 0.515 453 G N -2.087 106.374 108.800 -0.564 0.000 2.488 453 G HA2 0.513 4.474 3.960 0.002 0.000 0.301 453 G HA3 0.513 4.474 3.960 0.002 0.000 0.301 453 G C -2.327 172.547 174.900 -0.043 0.000 1.339 453 G CA -0.366 44.361 45.100 -0.622 0.000 0.803 453 G HN 0.924 nan 8.290 nan 0.000 0.482 454 W N 0.495 121.758 121.300 -0.062 0.000 3.274 454 W HA 0.661 5.322 4.660 0.002 0.000 0.327 454 W C -1.273 175.224 176.519 -0.036 0.000 1.172 454 W CA -0.563 56.744 57.345 -0.063 0.000 1.217 454 W CB 2.320 31.725 29.460 -0.092 0.000 1.376 454 W HN 0.560 nan 8.180 nan 0.000 0.507 455 S N 2.293 117.548 115.700 -0.741 0.000 2.500 455 S HA 0.658 5.129 4.470 0.002 0.000 0.301 455 S C -0.278 173.924 174.600 -0.664 0.000 1.092 455 S CA -0.579 57.361 58.200 -0.433 0.000 1.030 455 S CB 1.706 64.702 63.200 -0.340 0.000 1.031 455 S HN 0.526 nan 8.310 nan 0.000 0.483 456 A N 2.551 125.251 122.820 -0.199 0.000 2.310 456 A HA 0.335 4.656 4.320 0.002 0.000 0.300 456 A C 1.177 178.680 177.584 -0.134 0.000 1.269 456 A CA -0.617 51.365 52.037 -0.090 0.000 0.909 456 A CB -0.054 19.108 19.000 0.270 0.000 1.144 456 A HN 0.881 nan 8.150 nan 0.000 0.540 457 D N 1.994 122.290 120.400 -0.173 0.000 2.097 457 D HA -0.149 4.492 4.640 0.002 0.000 0.195 457 D C -0.028 176.020 176.300 -0.420 0.000 0.989 457 D CA 1.631 55.478 54.000 -0.254 0.000 0.827 457 D CB -0.254 40.450 40.800 -0.160 0.000 0.966 457 D HN 0.542 nan 8.370 nan 0.000 0.456 458 Y N -0.603 119.711 120.300 0.023 0.000 2.524 458 Y HA 0.563 5.114 4.550 0.002 0.000 0.344 458 Y C 0.599 176.550 175.900 0.085 0.000 1.012 458 Y CA -1.268 56.860 58.100 0.046 0.000 1.068 458 Y CB 2.244 40.729 38.460 0.041 0.000 1.249 458 Y HN -0.028 nan 8.280 nan 0.000 0.468 459 A N 1.695 124.662 122.820 0.246 0.000 2.711 459 A HA 0.087 4.409 4.320 0.002 0.000 0.242 459 A C -0.451 177.245 177.584 0.187 0.000 1.607 459 A CA 0.274 52.428 52.037 0.195 0.000 1.370 459 A CB -1.337 17.755 19.000 0.153 0.000 0.934 459 A HN 0.733 nan 8.150 nan 0.000 0.628 460 D N -0.568 119.949 120.400 0.196 0.000 2.217 460 D HA 0.470 5.111 4.640 0.002 0.000 0.243 460 D C -1.755 174.601 176.300 0.093 0.000 1.054 460 D CA -1.861 52.219 54.000 0.134 0.000 0.838 460 D CB 1.747 42.618 40.800 0.119 0.000 1.162 460 D HN -0.015 nan 8.370 nan 0.000 0.472 461 P HA -0.136 nan 4.420 nan 0.000 0.219 461 P C 1.110 178.360 177.300 -0.083 0.000 1.146 461 P CA 0.819 63.735 63.100 -0.308 0.000 0.808 461 P CB 0.085 31.132 31.700 -1.089 0.000 0.779 462 S N -1.449 114.223 115.700 -0.046 0.000 2.442 462 S HA -0.146 4.325 4.470 0.002 0.000 0.236 462 S C 2.156 176.761 174.600 0.008 0.000 1.007 462 S CA 1.314 59.507 58.200 -0.011 0.000 0.965 462 S CB -1.449 61.747 63.200 -0.007 0.000 0.773 462 S HN 0.091 nan 8.310 nan 0.000 0.504 463 S N 0.653 116.387 115.700 0.057 0.000 2.383 463 S HA -0.067 4.404 4.470 0.002 0.000 0.229 463 S C 1.308 175.740 174.600 -0.280 0.000 1.030 463 S CA 1.386 59.577 58.200 -0.016 0.000 1.002 463 S CB -0.597 62.667 63.200 0.108 0.000 0.829 463 S HN 0.648 nan 8.310 nan 0.000 0.467 464 F N 0.806 120.712 119.950 -0.072 0.000 2.262 464 F HA 0.268 4.796 4.527 0.002 0.000 0.292 464 F C 2.029 177.795 175.800 -0.056 0.000 1.081 464 F CA 0.500 58.436 58.000 -0.106 0.000 1.355 464 F CB -0.285 38.743 39.000 0.047 0.000 1.069 464 F HN 0.126 nan 8.300 nan 0.000 0.506 465 L N -0.258 121.095 121.223 0.216 0.000 2.093 465 L HA -0.182 4.159 4.340 0.002 0.000 0.208 465 L C 1.797 178.829 176.870 0.269 0.000 1.085 465 L CA 0.964 55.998 54.840 0.324 0.000 0.755 465 L CB -0.639 41.527 42.059 0.178 0.000 0.904 465 L HN 0.044 nan 8.230 nan 0.000 0.435 466 D N 0.388 120.807 120.400 0.031 0.000 2.221 466 D HA -0.151 4.490 4.640 0.002 0.000 0.204 466 D C 2.327 178.565 176.300 -0.102 0.000 0.982 466 D CA 1.073 55.059 54.000 -0.023 0.000 0.857 466 D CB -0.150 40.596 40.800 -0.090 0.000 0.934 466 D HN 0.306 nan 8.370 nan 0.000 0.475 467 L N -0.853 120.157 121.223 -0.354 0.000 2.261 467 L HA -0.133 4.209 4.340 0.002 0.000 0.216 467 L C 1.305 177.744 176.870 -0.719 0.000 1.114 467 L CA 0.764 55.181 54.840 -0.704 0.000 0.777 467 L CB -0.290 41.020 42.059 -1.249 0.000 0.910 467 L HN -0.017 nan 8.230 nan 0.000 0.440 468 F N -0.283 119.714 119.950 0.078 0.000 2.661 468 F HA 0.366 4.894 4.527 0.002 0.000 0.306 468 F C 1.423 177.413 175.800 0.317 0.000 1.094 468 F CA -0.790 57.254 58.000 0.073 0.000 1.254 468 F CB -0.377 38.458 39.000 -0.275 0.000 1.040 468 F HN -0.156 nan 8.300 nan 0.000 0.562 469 A N 0.554 123.657 122.820 0.472 0.000 2.531 469 A HA 0.195 4.516 4.320 0.002 0.000 0.236 469 A C 1.703 179.415 177.584 0.214 0.000 1.062 469 A CA 0.635 52.891 52.037 0.364 0.000 0.760 469 A CB 0.084 19.194 19.000 0.182 0.000 0.995 469 A HN 0.446 nan 8.150 nan 0.000 0.501 470 S N 0.690 116.487 115.700 0.161 0.000 2.419 470 S HA -0.171 4.300 4.470 0.002 0.000 0.233 470 S C 0.778 175.412 174.600 0.057 0.000 1.016 470 S CA 1.429 59.677 58.200 0.081 0.000 0.974 470 S CB -0.348 62.866 63.200 0.024 0.000 0.786 470 S HN 0.842 nan 8.310 nan 0.000 0.492 471 D N 0.321 120.751 120.400 0.051 0.000 2.368 471 D HA 0.145 4.786 4.640 0.002 0.000 0.218 471 D C 0.026 176.336 176.300 0.017 0.000 1.112 471 D CA -0.461 53.555 54.000 0.026 0.000 0.834 471 D CB -0.765 40.046 40.800 0.018 0.000 0.953 471 D HN 0.321 nan 8.370 nan 0.000 0.505 472 N N 0.997 119.710 118.700 0.022 0.000 2.472 472 N HA -0.008 4.733 4.740 0.002 0.000 0.277 472 N C 1.174 176.661 175.510 -0.038 0.000 1.081 472 N CA 0.180 53.229 53.050 -0.001 0.000 0.973 472 N CB 1.610 40.091 38.487 -0.009 0.000 1.105 472 N HN 0.068 nan 8.380 nan 0.000 0.470 473 S N 3.320 118.966 115.700 -0.090 0.000 2.442 473 S HA -0.141 4.330 4.470 0.002 0.000 0.236 473 S C 1.280 175.721 174.600 -0.265 0.000 1.007 473 S CA 0.854 58.942 58.200 -0.187 0.000 0.965 473 S CB -0.458 62.579 63.200 -0.271 0.000 0.773 473 S HN 0.684 nan 8.310 nan 0.000 0.504 474 Y N 1.881 122.090 120.300 -0.151 0.000 2.578 474 Y HA 0.297 4.848 4.550 0.002 0.000 0.297 474 Y C 1.250 176.993 175.900 -0.262 0.000 1.176 474 Y CA -0.117 57.856 58.100 -0.212 0.000 1.315 474 Y CB -0.361 37.873 38.460 -0.375 0.000 1.031 474 Y HN 0.276 nan 8.280 nan 0.000 0.524 475 N N 1.355 120.000 118.700 -0.091 0.000 2.968 475 N HA -0.002 4.739 4.740 0.002 0.000 0.271 475 N C 0.829 176.396 175.510 0.096 0.000 1.174 475 N CA 0.036 53.063 53.050 -0.038 0.000 1.096 475 N CB 0.095 38.603 38.487 0.034 0.000 1.403 475 N HN 0.080 nan 8.380 nan 0.000 0.522 476 R N 1.225 121.803 120.500 0.130 0.000 2.115 476 R HA 0.005 4.346 4.340 0.002 0.000 0.230 476 R C 1.581 178.116 176.300 0.392 0.000 1.111 476 R CA 1.056 57.272 56.100 0.194 0.000 0.976 476 R CB -0.764 29.579 30.300 0.071 0.000 0.870 476 R HN 0.457 nan 8.270 nan 0.000 0.445 477 G N 0.615 109.647 108.800 0.388 0.000 2.813 477 G HA2 -0.114 3.847 3.960 0.002 0.000 0.209 477 G HA3 -0.114 3.847 3.960 0.002 0.000 0.209 477 G C 0.144 175.179 174.900 0.225 0.000 1.150 477 G CA -0.388 44.935 45.100 0.373 0.000 0.785 477 G HN 0.181 nan 8.290 nan 0.000 0.535 478 R N -1.377 119.249 120.500 0.210 0.000 3.423 478 R HA -0.212 4.129 4.340 0.002 0.000 0.271 478 R C -0.202 176.200 176.300 0.170 0.000 1.093 478 R CA 0.446 56.638 56.100 0.153 0.000 0.730 478 R CB -2.764 27.591 30.300 0.091 0.000 1.190 478 R HN 0.537 nan 8.270 nan 0.000 0.437 479 Y N 1.902 122.251 120.300 0.081 0.000 2.811 479 Y HA 0.027 4.578 4.550 0.002 0.000 0.334 479 Y C 0.462 176.384 175.900 0.036 0.000 1.247 479 Y CA 0.266 58.385 58.100 0.032 0.000 1.526 479 Y CB 0.362 38.811 38.460 -0.019 0.000 1.284 479 Y HN 0.203 nan 8.280 nan 0.000 0.586 480 N N 5.631 124.006 118.700 -0.542 0.000 2.621 480 N HA 0.109 4.851 4.740 0.002 0.000 0.271 480 N C -2.320 172.871 175.510 -0.531 0.000 1.181 480 N CA -0.472 52.331 53.050 -0.413 0.000 0.805 480 N CB 0.298 38.693 38.487 -0.153 0.000 1.351 480 N HN 0.788 nan 8.380 nan 0.000 0.539 481 N N 2.308 120.639 118.700 -0.614 0.000 2.448 481 N HA 0.367 5.108 4.740 0.002 0.000 0.279 481 N C 0.552 176.018 175.510 -0.073 0.000 1.025 481 N CA -0.228 52.626 53.050 -0.327 0.000 0.898 481 N CB 1.902 40.186 38.487 -0.339 0.000 1.303 481 N HN 0.430 nan 8.380 nan 0.000 0.495 482 A N 3.835 126.620 122.820 -0.058 0.000 1.908 482 A HA -0.148 4.173 4.320 0.002 0.000 0.218 482 A C 1.746 179.295 177.584 -0.059 0.000 1.181 482 A CA 1.480 53.490 52.037 -0.045 0.000 0.627 482 A CB -0.344 18.623 19.000 -0.054 0.000 0.818 482 A HN 0.849 nan 8.150 nan 0.000 0.445 483 E N -1.496 118.678 120.200 -0.043 0.000 2.051 483 E HA -0.184 4.167 4.350 0.002 0.000 0.192 483 E C 1.771 178.335 176.600 -0.059 0.000 0.991 483 E CA 1.333 57.652 56.400 -0.134 0.000 0.799 483 E CB -0.283 29.430 29.700 0.022 0.000 0.748 483 E HN 0.691 nan 8.360 nan 0.000 0.449 484 F N 2.229 122.221 119.950 0.069 0.000 2.095 484 F HA -0.240 4.288 4.527 0.002 0.000 0.298 484 F C 1.771 177.646 175.800 0.126 0.000 1.104 484 F CA 1.801 59.927 58.000 0.210 0.000 1.232 484 F CB -0.107 39.063 39.000 0.283 0.000 0.987 484 F HN -0.085 nan 8.300 nan 0.000 0.475 485 D N 0.324 120.821 120.400 0.162 0.000 2.123 485 D HA -0.221 4.420 4.640 0.002 0.000 0.196 485 D C 2.231 178.476 176.300 -0.091 0.000 0.992 485 D CA 1.420 55.444 54.000 0.040 0.000 0.833 485 D CB -0.409 40.418 40.800 0.044 0.000 0.954 485 D HN 0.301 nan 8.370 nan 0.000 0.455 486 K N -0.419 119.881 120.400 -0.167 0.000 2.009 486 K HA -0.168 4.153 4.320 0.002 0.000 0.210 486 K C 2.051 178.524 176.600 -0.211 0.000 1.049 486 K CA 1.127 57.265 56.287 -0.249 0.000 0.929 486 K CB -0.219 32.025 32.500 -0.428 0.000 0.714 486 K HN 0.042 nan 8.250 nan 0.000 0.440 487 F N 0.773 120.648 119.950 -0.125 0.000 2.146 487 F HA -0.176 4.352 4.527 0.002 0.000 0.298 487 F C 2.354 178.031 175.800 -0.205 0.000 1.096 487 F CA 1.264 59.173 58.000 -0.152 0.000 1.275 487 F CB -1.050 37.850 39.000 -0.167 0.000 1.008 487 F HN -0.042 nan 8.300 nan 0.000 0.480 488 V N -1.249 118.569 119.914 -0.161 0.000 2.307 488 V HA -0.223 3.898 4.120 0.002 0.000 0.245 488 V C 2.035 178.084 176.094 -0.075 0.000 1.045 488 V CA 1.739 63.923 62.300 -0.193 0.000 1.024 488 V CB -1.038 30.588 31.823 -0.328 0.000 0.651 488 V HN 0.251 nan 8.190 nan 0.000 0.449 489 K N 1.101 121.465 120.400 -0.061 0.000 2.211 489 K HA 0.141 4.462 4.320 0.002 0.000 0.203 489 K C 2.375 178.969 176.600 -0.011 0.000 1.050 489 K CA 1.260 57.530 56.287 -0.028 0.000 0.945 489 K CB -0.441 32.044 32.500 -0.026 0.000 0.732 489 K HN 0.596 nan 8.250 nan 0.000 0.451 490 A N 1.453 124.272 122.820 -0.002 0.000 1.930 490 A HA -0.073 4.248 4.320 0.002 0.000 0.217 490 A C 2.330 179.935 177.584 0.035 0.000 1.175 490 A CA 1.704 53.756 52.037 0.024 0.000 0.627 490 A CB -0.495 18.537 19.000 0.053 0.000 0.815 490 A HN 0.309 nan 8.150 nan 0.000 0.443 491 A N 0.066 122.905 122.820 0.031 0.000 1.929 491 A HA -0.006 4.315 4.320 0.002 0.000 0.216 491 A C 2.380 179.978 177.584 0.024 0.000 1.176 491 A CA 2.027 54.084 52.037 0.033 0.000 0.628 491 A CB -0.641 18.370 19.000 0.018 0.000 0.816 491 A HN 0.961 nan 8.150 nan 0.000 0.444 492 S N -0.887 114.819 115.700 0.009 0.000 2.548 492 S HA 0.140 4.611 4.470 0.002 0.000 0.215 492 S C 1.020 175.626 174.600 0.010 0.000 0.976 492 S CA 0.546 58.751 58.200 0.008 0.000 0.908 492 S CB -0.596 62.602 63.200 -0.002 0.000 0.781 492 S HN 0.492 nan 8.310 nan 0.000 0.519 493 S N 0.983 116.690 115.700 0.012 0.000 2.573 493 S HA 0.481 4.952 4.470 0.002 0.000 0.277 493 S C 1.411 176.019 174.600 0.014 0.000 1.346 493 S CA 0.023 58.230 58.200 0.011 0.000 1.034 493 S CB 0.692 63.899 63.200 0.011 0.000 0.879 493 S HN 0.623 nan 8.310 nan 0.000 0.528 494 A N 2.690 125.517 122.820 0.011 0.000 2.125 494 A HA -0.036 4.285 4.320 0.002 0.000 0.219 494 A C 1.646 179.238 177.584 0.013 0.000 1.156 494 A CA 1.757 53.801 52.037 0.011 0.000 0.671 494 A CB -0.709 18.296 19.000 0.008 0.000 0.794 494 A HN 0.938 nan 8.150 nan 0.000 0.459 495 D N -0.260 120.148 120.400 0.014 0.000 2.355 495 D HA 0.184 4.825 4.640 0.002 0.000 0.218 495 D C 0.914 177.227 176.300 0.022 0.000 1.004 495 D CA 0.700 54.709 54.000 0.015 0.000 0.880 495 D CB -0.176 40.632 40.800 0.013 0.000 0.911 495 D HN 0.268 nan 8.370 nan 0.000 0.528 496 A N 0.441 123.276 122.820 0.026 0.000 3.063 496 A HA 0.243 4.564 4.320 0.002 0.000 0.263 496 A C 1.387 178.994 177.584 0.037 0.000 1.736 496 A CA 0.198 52.256 52.037 0.036 0.000 1.408 496 A CB -1.036 17.988 19.000 0.041 0.000 1.108 496 A HN 0.277 nan 8.150 nan 0.000 0.621 497 T N -2.587 111.986 114.554 0.031 0.000 3.107 497 T HA 0.067 4.418 4.350 0.002 0.000 0.249 497 T C 0.220 174.939 174.700 0.032 0.000 1.096 497 T CA 0.305 62.422 62.100 0.028 0.000 1.012 497 T CB -0.063 68.817 68.868 0.020 0.000 0.977 497 T HN 0.401 nan 8.240 nan 0.000 0.527 498 D N 2.218 122.642 120.400 0.041 0.000 2.412 498 D HA 0.310 4.951 4.640 0.002 0.000 0.224 498 D C -1.967 174.371 176.300 0.063 0.000 1.093 498 D CA -2.632 51.395 54.000 0.044 0.000 0.850 498 D CB 2.132 42.959 40.800 0.044 0.000 1.046 498 D HN -0.026 nan 8.370 nan 0.000 0.507 499 P HA -0.101 nan 4.420 nan 0.000 0.221 499 P C 1.134 178.507 177.300 0.121 0.000 1.150 499 P CA 0.792 63.942 63.100 0.083 0.000 0.800 499 P CB 0.228 31.954 31.700 0.044 0.000 0.787 500 E N 1.022 121.275 120.200 0.088 0.000 2.047 500 E HA -0.224 4.127 4.350 0.002 0.000 0.191 500 E C 2.066 178.764 176.600 0.162 0.000 0.987 500 E CA 1.102 57.567 56.400 0.108 0.000 0.799 500 E CB -0.614 29.121 29.700 0.058 0.000 0.752 500 E HN 0.098 nan 8.360 nan 0.000 0.449 501 K N 0.953 121.425 120.400 0.120 0.000 2.057 501 K HA -0.169 4.152 4.320 0.002 0.000 0.206 501 K C 2.546 179.226 176.600 0.133 0.000 1.050 501 K CA 1.229 57.584 56.287 0.113 0.000 0.935 501 K CB -0.111 32.439 32.500 0.084 0.000 0.715 501 K HN 0.052 nan 8.250 nan 0.000 0.439 502 R N 0.051 120.638 120.500 0.145 0.000 2.081 502 R HA -0.179 4.162 4.340 0.002 0.000 0.235 502 R C 2.231 178.652 176.300 0.202 0.000 1.131 502 R CA 1.625 57.813 56.100 0.147 0.000 0.960 502 R CB -0.450 29.932 30.300 0.136 0.000 0.856 502 R HN 0.492 nan 8.270 nan 0.000 0.436 503 W N 1.698 123.036 121.300 0.063 0.000 2.355 503 W HA -0.228 4.432 4.660 0.001 0.000 0.309 503 W C 1.285 177.849 176.519 0.075 0.000 1.206 503 W CA 1.994 59.398 57.345 0.097 0.000 1.284 503 W CB -0.437 29.072 29.460 0.080 0.000 1.145 503 W HN 0.210 nan 8.180 nan 0.000 0.502 504 D N 0.742 121.244 120.400 0.170 0.000 2.123 504 D HA -0.156 4.485 4.640 0.002 0.000 0.196 504 D C 0.757 176.986 176.300 -0.117 0.000 0.992 504 D CA 1.320 55.324 54.000 0.005 0.000 0.833 504 D CB -0.341 40.496 40.800 0.062 0.000 0.954 504 D HN -0.094 nan 8.370 nan 0.000 0.455 508 N N 1.344 119.749 118.700 -0.491 0.000 2.166 508 N HA -0.083 4.658 4.740 0.002 0.000 0.186 508 N C 1.629 176.808 175.510 -0.550 0.000 1.019 508 N CA 1.657 54.231 53.050 -0.793 0.000 0.856 508 N CB -0.026 37.419 38.487 -1.736 0.000 0.993 508 N HN 0.440 nan 8.380 nan 0.000 0.426 509 A N 1.217 123.850 122.820 -0.312 0.000 1.858 509 A HA -0.196 4.125 4.320 0.002 0.000 0.216 509 A C 2.229 179.965 177.584 0.254 0.000 1.190 509 A CA 1.884 53.906 52.037 -0.026 0.000 0.617 509 A CB -0.688 18.154 19.000 -0.263 0.000 0.827 509 A HN 0.348 nan 8.150 nan 0.000 0.443 510 E N 0.331 120.632 120.200 0.169 0.000 2.058 510 E HA -0.210 4.141 4.350 0.002 0.000 0.194 510 E C 1.919 178.565 176.600 0.077 0.000 0.997 510 E CA 2.039 58.549 56.400 0.184 0.000 0.801 510 E CB -0.245 29.582 29.700 0.211 0.000 0.746 510 E HN 0.603 nan 8.360 nan 0.000 0.450 511 K N -0.629 119.759 120.400 -0.019 0.000 2.211 511 K HA -0.068 4.253 4.320 0.002 0.000 0.203 511 K C 2.191 178.820 176.600 0.048 0.000 1.050 511 K CA 1.511 57.777 56.287 -0.034 0.000 0.945 511 K CB -0.093 32.347 32.500 -0.100 0.000 0.732 511 K HN 0.185 nan 8.250 nan 0.000 0.451 512 T N 1.725 116.369 114.554 0.150 0.000 2.732 512 T HA -0.038 4.313 4.350 0.002 0.000 0.261 512 T C 1.342 176.176 174.700 0.223 0.000 1.040 512 T CA 0.525 62.786 62.100 0.268 0.000 1.145 512 T CB -0.058 69.106 68.868 0.494 0.000 0.866 512 T HN 0.149 nan 8.240 nan 0.000 0.427 519 V N -1.512 117.941 119.914 -0.769 0.000 3.141 519 V HA 0.904 5.025 4.120 0.002 0.000 0.312 519 V C -0.809 175.059 176.094 -0.376 0.000 1.157 519 V CA -1.202 60.743 62.300 -0.592 0.000 1.041 519 V CB 2.061 33.304 31.823 -0.967 0.000 1.071 519 V HN 0.245 nan 8.190 nan 0.000 0.441 520 V N 2.150 121.934 119.914 -0.218 0.000 2.289 520 V HA 0.436 4.557 4.120 0.002 0.000 0.272 520 V C -2.499 173.561 176.094 -0.057 0.000 1.026 520 V CA -1.502 60.720 62.300 -0.129 0.000 0.807 520 V CB 0.860 32.637 31.823 -0.077 0.000 1.044 520 V HN 0.870 nan 8.190 nan 0.000 0.443 521 P HA 0.241 nan 4.420 nan 0.000 0.268 521 P C 0.569 177.867 177.300 -0.004 0.000 1.204 521 P CA 0.172 63.267 63.100 -0.008 0.000 0.768 521 P CB 1.075 32.752 31.700 -0.037 0.000 0.842 522 L N 2.406 123.610 121.223 -0.032 0.000 2.445 522 L HA 0.312 4.653 4.340 0.002 0.000 0.207 522 L C 0.473 177.439 176.870 0.160 0.000 1.053 522 L CA 0.552 55.417 54.840 0.041 0.000 0.841 522 L CB -0.114 41.964 42.059 0.032 0.000 1.074 522 L HN 0.416 nan 8.230 nan 0.000 0.479 523 F N -2.348 117.618 119.950 0.027 0.000 2.807 523 F HA 0.501 5.029 4.527 0.002 0.000 0.316 523 F C -0.946 174.867 175.800 0.022 0.000 1.162 523 F CA -1.219 56.787 58.000 0.009 0.000 0.910 523 F CB 1.151 40.143 39.000 -0.014 0.000 1.314 523 F HN -0.248 nan 8.300 nan 0.000 0.454 524 Q N 2.003 121.972 119.800 0.282 0.000 2.309 524 Q HA 0.557 4.898 4.340 0.002 0.000 0.264 524 Q C -1.772 174.396 176.000 0.281 0.000 1.008 524 Q CA -0.937 54.976 55.803 0.182 0.000 0.853 524 Q CB 2.293 31.081 28.738 0.084 0.000 1.314 524 Q HN 0.794 nan 8.270 nan 0.000 0.448 525 K N 2.099 122.631 120.400 0.220 0.000 2.613 525 K HA 0.384 4.705 4.320 0.002 0.000 0.248 525 K C -1.554 175.107 176.600 0.101 0.000 0.959 525 K CA -0.306 56.085 56.287 0.173 0.000 0.855 525 K CB 1.385 34.024 32.500 0.231 0.000 1.143 525 K HN 0.806 nan 8.250 nan 0.000 0.437 526 S N 0.000 115.740 115.700 0.067 0.000 2.498 526 S HA 0.000 4.471 4.470 0.002 0.000 0.327 526 S CA 0.000 58.230 58.200 0.050 0.000 1.107 526 S CB 0.000 63.227 63.200 0.045 0.000 0.593 526 S HN 0.000 nan 8.310 nan 0.000 0.517