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 2fhh_1_H DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.743 174.700 0.072 0.000 1.109 301 T CA 0.000 62.134 62.100 0.057 0.000 1.349 301 T CB 0.000 68.902 68.868 0.057 0.000 0.612 302 T N 2.935 117.534 114.554 0.075 0.000 2.991 302 T HA 0.621 4.971 4.350 0.000 0.000 0.303 302 T C -1.032 173.722 174.700 0.089 0.000 1.015 302 T CA -0.688 61.465 62.100 0.089 0.000 1.007 302 T CB 0.953 69.881 68.868 0.101 0.000 1.034 302 T HN 0.414 nan 8.240 nan 0.000 0.446 303 I N 2.890 123.518 120.570 0.096 0.000 2.474 303 I HA 0.681 4.852 4.170 0.000 0.000 0.294 303 I C -0.340 175.843 176.117 0.111 0.000 1.005 303 I CA -1.121 60.241 61.300 0.103 0.000 1.113 303 I CB 1.733 39.800 38.000 0.112 0.000 1.289 303 I HN 0.377 nan 8.210 nan 0.000 0.436 304 V N 4.625 124.609 119.914 0.116 0.000 2.876 304 V HA 0.901 5.022 4.120 0.000 0.000 0.312 304 V C -0.746 175.428 176.094 0.133 0.000 1.085 304 V CA -0.454 61.922 62.300 0.127 0.000 0.945 304 V CB 2.236 34.138 31.823 0.131 0.000 1.017 304 V HN 0.920 nan 8.190 nan 0.000 0.428 305 A N 5.783 128.687 122.820 0.140 0.000 2.398 305 A HA 0.893 5.213 4.320 0.000 0.000 0.301 305 A C -1.605 176.076 177.584 0.160 0.000 1.041 305 A CA -0.471 51.651 52.037 0.142 0.000 0.711 305 A CB 1.471 20.549 19.000 0.129 0.000 1.240 305 A HN 0.777 nan 8.150 nan 0.000 0.420 306 L N 1.354 122.684 121.223 0.179 0.000 2.362 306 L HA 0.576 4.916 4.340 0.000 0.000 0.271 306 L C -0.188 176.807 176.870 0.207 0.000 1.002 306 L CA -0.670 54.309 54.840 0.232 0.000 0.818 306 L CB 2.388 44.620 42.059 0.289 0.000 1.298 306 L HN 0.791 nan 8.230 nan 0.000 0.420 307 K N 2.669 123.212 120.400 0.238 0.000 2.265 307 K HA 0.445 4.765 4.320 0.000 0.000 0.267 307 K C -1.440 175.318 176.600 0.264 0.000 0.994 307 K CA -0.460 55.917 56.287 0.150 0.000 0.860 307 K CB 0.982 33.561 32.500 0.131 0.000 1.099 307 K HN 0.393 nan 8.250 nan 0.000 0.448 308 Y N 2.149 122.547 120.300 0.163 0.000 2.630 308 Y HA 0.547 5.098 4.550 0.000 0.000 0.337 308 Y C -2.104 173.851 175.900 0.092 0.000 1.051 308 Y CA -2.888 55.277 58.100 0.107 0.000 1.121 308 Y CB 0.324 38.825 38.460 0.068 0.000 1.299 308 Y HN 0.428 nan 8.280 nan 0.000 0.498 309 P HA -0.253 nan 4.420 nan 0.000 0.216 309 P C 1.629 179.052 177.300 0.204 0.000 1.167 309 P CA 3.192 66.424 63.100 0.219 0.000 0.933 309 P CB -0.445 31.376 31.700 0.202 0.000 0.793 310 G N -1.409 107.624 108.800 0.389 0.000 2.459 310 G HA2 0.095 4.055 3.960 0.000 0.000 0.217 310 G HA3 0.095 4.055 3.960 0.000 0.000 0.217 310 G C 0.968 175.880 174.900 0.019 0.000 1.183 310 G CA 1.439 46.709 45.100 0.284 0.000 0.776 310 G HN 0.657 nan 8.290 nan 0.000 0.552 311 G N -1.628 106.830 108.800 -0.570 0.000 2.929 311 G HA2 0.500 4.460 3.960 0.000 0.000 0.123 311 G HA3 0.500 4.460 3.960 0.000 0.000 0.123 311 G C -1.307 173.141 174.900 -0.754 0.000 1.212 311 G CA 0.429 45.277 45.100 -0.420 0.000 1.238 311 G HN 1.062 nan 8.290 nan 0.000 0.617 312 V N -1.815 117.842 119.914 -0.429 0.000 3.007 312 V HA 0.877 4.997 4.120 0.000 0.000 0.311 312 V C -0.860 175.260 176.094 0.044 0.000 1.120 312 V CA -0.988 61.205 62.300 -0.179 0.000 0.980 312 V CB 1.300 33.114 31.823 -0.014 0.000 1.033 312 V HN 1.336 nan 8.190 nan 0.000 0.429 313 V N 4.850 124.862 119.914 0.164 0.000 2.604 313 V HA 0.819 4.939 4.120 0.000 0.000 0.305 313 V C -0.615 175.571 176.094 0.153 0.000 1.043 313 V CA -0.588 61.830 62.300 0.195 0.000 0.888 313 V CB 1.793 33.769 31.823 0.254 0.000 0.995 313 V HN 1.165 nan 8.190 nan 0.000 0.429 314 M N 6.628 126.306 119.600 0.129 0.000 2.326 314 M HA 0.893 5.373 4.480 0.000 0.000 0.306 314 M C -0.937 175.427 176.300 0.105 0.000 1.054 314 M CA -0.274 55.100 55.300 0.122 0.000 0.922 314 M CB 1.793 34.468 32.600 0.124 0.000 1.632 314 M HN 0.931 nan 8.290 nan 0.000 0.436 315 A N 3.127 126.010 122.820 0.105 0.000 2.486 315 A HA 0.946 5.266 4.320 0.000 0.000 0.300 315 A C -0.852 176.786 177.584 0.090 0.000 1.048 315 A CA -0.447 51.644 52.037 0.090 0.000 0.696 315 A CB 1.764 20.820 19.000 0.094 0.000 1.278 315 A HN 0.986 nan 8.150 nan 0.000 0.405 316 G N 1.080 109.925 108.800 0.075 0.000 2.659 316 G HA2 0.573 4.533 3.960 0.000 0.000 0.296 316 G HA3 0.573 4.533 3.960 0.000 0.000 0.296 316 G C -0.727 174.209 174.900 0.060 0.000 1.369 316 G CA -0.237 44.906 45.100 0.073 0.000 0.937 316 G HN 0.912 nan 8.290 nan 0.000 0.485 317 D N -0.307 120.128 120.400 0.058 0.000 2.312 317 D HA 0.057 4.697 4.640 0.000 0.000 0.244 317 D C 0.134 176.451 176.300 0.028 0.000 1.328 317 D CA -0.201 53.825 54.000 0.043 0.000 0.965 317 D CB 0.900 41.720 40.800 0.034 0.000 1.140 317 D HN 0.465 nan 8.370 nan 0.000 0.523 318 R N -0.794 119.714 120.500 0.013 0.000 2.600 318 R HA 0.218 4.558 4.340 0.000 0.000 0.392 318 R C 0.357 176.657 176.300 -0.001 0.000 1.032 318 R CA -0.694 55.409 56.100 0.005 0.000 1.139 318 R CB -0.164 30.135 30.300 -0.001 0.000 1.400 318 R HN 0.235 nan 8.270 nan 0.000 0.566 319 R N 1.961 122.461 120.500 -0.000 0.000 2.539 319 R HA 0.190 4.530 4.340 0.000 0.000 0.275 319 R C -0.526 175.778 176.300 0.006 0.000 1.077 319 R CA 0.272 56.370 56.100 -0.004 0.000 1.097 319 R CB 0.829 31.125 30.300 -0.007 0.000 1.018 319 R HN 0.131 nan 8.270 nan 0.000 0.483 320 S N 2.085 117.787 115.700 0.003 0.000 2.736 320 S HA 0.369 4.839 4.470 0.000 0.000 0.285 320 S C -1.050 173.551 174.600 0.002 0.000 1.163 320 S CA -0.579 57.625 58.200 0.007 0.000 1.025 320 S CB 1.460 64.665 63.200 0.009 0.000 1.030 320 S HN 0.669 nan 8.310 nan 0.000 0.486 321 T N 2.385 116.941 114.554 0.004 0.000 2.942 321 T HA 0.609 4.959 4.350 0.000 0.000 0.289 321 T C -1.337 173.364 174.700 0.002 0.000 1.044 321 T CA -0.385 61.716 62.100 0.001 0.000 1.023 321 T CB 1.839 70.709 68.868 0.002 0.000 1.123 321 T HN 0.766 nan 8.240 nan 0.000 0.512 322 Q N 2.204 122.004 119.800 -0.000 0.000 2.878 322 Q HA 0.489 4.829 4.340 0.000 0.000 0.232 322 Q C 0.176 176.176 176.000 -0.001 0.000 0.893 322 Q CA 0.119 55.922 55.803 -0.001 0.000 0.742 322 Q CB 0.273 29.010 28.738 -0.002 0.000 1.354 322 Q HN 1.305 nan 8.270 nan 0.000 0.466 323 G N 3.542 112.342 108.800 0.001 0.000 2.498 323 G HA2 -0.329 3.631 3.960 0.000 0.000 0.251 323 G HA3 -0.329 3.631 3.960 0.000 0.000 0.251 323 G C -0.291 174.610 174.900 0.001 0.000 1.170 323 G CA -0.006 45.095 45.100 0.001 0.000 0.944 323 G HN 0.841 nan 8.290 nan 0.000 0.567 324 N N -0.151 118.549 118.700 -0.000 0.000 2.635 324 N HA 0.503 5.243 4.740 0.000 0.000 0.307 324 N C 0.043 175.550 175.510 -0.005 0.000 1.433 324 N CA -0.251 52.798 53.050 -0.002 0.000 0.973 324 N CB 0.663 39.148 38.487 -0.002 0.000 1.304 324 N HN 0.517 nan 8.380 nan 0.000 0.507 325 M N 1.866 121.463 119.600 -0.005 0.000 2.124 325 M HA 0.350 4.830 4.480 0.000 0.000 0.280 325 M C -1.368 174.928 176.300 -0.007 0.000 0.954 325 M CA -0.709 54.587 55.300 -0.007 0.000 0.958 325 M CB 1.919 34.516 32.600 -0.005 0.000 1.611 325 M HN 0.138 nan 8.290 nan 0.000 0.449 326 I N 3.419 123.982 120.570 -0.010 0.000 2.598 326 I HA -0.036 4.134 4.170 0.000 0.000 0.284 326 I C 1.047 177.158 176.117 -0.010 0.000 1.140 326 I CA 0.738 62.031 61.300 -0.012 0.000 1.420 326 I CB 1.001 38.991 38.000 -0.017 0.000 1.387 326 I HN 0.767 nan 8.210 nan 0.000 0.553 327 S N 3.169 118.865 115.700 -0.007 0.000 2.780 327 S HA 0.504 4.975 4.470 0.000 0.000 0.248 327 S C 0.214 174.811 174.600 -0.004 0.000 1.036 327 S CA -0.058 58.138 58.200 -0.005 0.000 1.061 327 S CB 0.461 63.659 63.200 -0.003 0.000 1.037 327 S HN 0.783 nan 8.310 nan 0.000 0.584 328 G N 1.271 110.067 108.800 -0.006 0.000 2.755 328 G HA2 0.552 4.512 3.960 0.000 0.000 0.297 328 G HA3 0.552 4.512 3.960 0.000 0.000 0.297 328 G C -0.353 174.541 174.900 -0.011 0.000 1.441 328 G CA -1.044 44.053 45.100 -0.005 0.000 0.964 328 G HN 0.210 nan 8.290 nan 0.000 0.540 329 R N 0.235 120.727 120.500 -0.014 0.000 2.541 329 R HA 0.271 4.612 4.340 0.000 0.000 0.332 329 R C -0.482 175.804 176.300 -0.024 0.000 0.951 329 R CA -0.086 55.999 56.100 -0.024 0.000 1.136 329 R CB 0.921 31.201 30.300 -0.033 0.000 1.449 329 R HN 0.446 nan 8.270 nan 0.000 0.531 330 D N 0.250 120.643 120.400 -0.012 0.000 2.822 330 D HA 0.066 4.706 4.640 0.000 0.000 0.327 330 D C -0.274 176.024 176.300 -0.003 0.000 1.577 330 D CA -0.360 53.636 54.000 -0.007 0.000 0.785 330 D CB -0.037 40.761 40.800 -0.003 0.000 1.199 330 D HN -0.145 nan 8.370 nan 0.000 0.443 331 V N 1.396 121.310 119.914 -0.000 0.000 2.572 331 V HA 0.178 4.298 4.120 0.000 0.000 0.291 331 V C 0.999 177.083 176.094 -0.017 0.000 1.039 331 V CA -0.286 62.017 62.300 0.004 0.000 1.055 331 V CB 0.897 32.731 31.823 0.018 0.000 0.969 331 V HN 0.105 nan 8.190 nan 0.000 0.482 332 R N 4.605 125.076 120.500 -0.047 0.000 2.308 332 R HA 0.236 4.576 4.340 0.000 0.000 0.325 332 R C 0.409 176.585 176.300 -0.205 0.000 1.161 332 R CA -0.217 55.795 56.100 -0.145 0.000 1.022 332 R CB 0.386 30.552 30.300 -0.223 0.000 1.091 332 R HN 0.644 nan 8.270 nan 0.000 0.497 333 K N 0.640 120.979 120.400 -0.102 0.000 2.393 333 K HA 0.109 4.429 4.320 0.000 0.000 0.193 333 K C 0.294 176.897 176.600 0.005 0.000 1.026 333 K CA 0.395 56.686 56.287 0.007 0.000 1.064 333 K CB 0.741 33.278 32.500 0.062 0.000 0.833 333 K HN 0.156 nan 8.250 nan 0.000 0.521 334 V N 1.377 121.193 119.914 -0.164 0.000 2.495 334 V HA 0.326 4.447 4.120 0.000 0.000 0.298 334 V C -1.034 174.927 176.094 -0.221 0.000 1.031 334 V CA -0.964 61.303 62.300 -0.054 0.000 0.871 334 V CB 0.868 32.700 31.823 0.016 0.000 0.988 334 V HN 0.007 nan 8.190 nan 0.000 0.432 335 Y N 3.322 123.667 120.300 0.075 0.000 2.499 335 Y HA 0.604 5.154 4.550 0.000 0.000 0.347 335 Y C 0.111 176.049 175.900 0.063 0.000 0.987 335 Y CA -0.859 57.281 58.100 0.066 0.000 1.044 335 Y CB 2.082 40.587 38.460 0.076 0.000 1.245 335 Y HN 0.469 nan 8.280 nan 0.000 0.461 336 I N 2.804 123.490 120.570 0.193 0.000 2.269 336 I HA 0.079 4.250 4.170 0.000 0.000 0.293 336 I C 0.749 176.929 176.117 0.106 0.000 1.106 336 I CA 0.230 61.600 61.300 0.118 0.000 1.248 336 I CB 0.757 38.791 38.000 0.058 0.000 1.444 336 I HN 0.832 nan 8.210 nan 0.000 0.497 337 T N 3.902 118.511 114.554 0.092 0.000 2.737 337 T HA -0.079 4.271 4.350 0.000 0.000 0.265 337 T C 0.430 175.097 174.700 -0.055 0.000 1.038 337 T CA 1.307 63.404 62.100 -0.005 0.000 1.144 337 T CB -0.101 68.722 68.868 -0.076 0.000 0.866 337 T HN 0.800 nan 8.240 nan 0.000 0.434 338 D N -0.910 119.482 120.400 -0.014 0.000 2.895 338 D HA 0.185 4.825 4.640 0.000 0.000 0.320 338 D C 0.020 176.331 176.300 0.018 0.000 1.249 338 D CA -0.621 53.381 54.000 0.003 0.000 0.997 338 D CB -0.074 40.728 40.800 0.003 0.000 1.430 338 D HN -0.240 nan 8.370 nan 0.000 0.558 339 D N -1.266 119.148 120.400 0.022 0.000 2.221 339 D HA -0.132 4.508 4.640 0.000 0.000 0.204 339 D C 0.367 176.465 176.300 -0.338 0.000 0.982 339 D CA 1.467 55.389 54.000 -0.130 0.000 0.857 339 D CB 0.107 40.858 40.800 -0.081 0.000 0.934 339 D HN 0.373 nan 8.370 nan 0.000 0.475 340 Y N -0.625 119.706 120.300 0.051 0.000 2.675 340 Y HA 0.219 4.769 4.550 0.000 0.000 0.248 340 Y C 0.045 176.003 175.900 0.096 0.000 1.161 340 Y CA -0.197 57.949 58.100 0.076 0.000 1.203 340 Y CB 1.045 39.560 38.460 0.092 0.000 1.262 340 Y HN -0.309 nan 8.280 nan 0.000 0.544 341 T N 1.136 115.803 114.554 0.188 0.000 2.881 341 T HA 0.761 5.111 4.350 0.000 0.000 0.291 341 T C -0.491 174.300 174.700 0.152 0.000 0.990 341 T CA -0.641 61.578 62.100 0.199 0.000 0.976 341 T CB 1.386 70.360 68.868 0.177 0.000 0.970 341 T HN 0.147 nan 8.240 nan 0.000 0.438 342 A N 2.350 125.274 122.820 0.174 0.000 2.330 342 A HA 0.837 5.157 4.320 0.000 0.000 0.327 342 A C 0.016 177.727 177.584 0.212 0.000 1.155 342 A CA -0.743 51.396 52.037 0.170 0.000 0.803 342 A CB 1.405 20.489 19.000 0.139 0.000 1.208 342 A HN 0.654 nan 8.150 nan 0.000 0.477 343 T N 1.252 115.948 114.554 0.237 0.000 2.841 343 T HA 0.627 4.977 4.350 0.000 0.000 0.285 343 T C 0.080 174.939 174.700 0.265 0.000 0.991 343 T CA 0.186 62.429 62.100 0.238 0.000 0.966 343 T CB 0.778 69.794 68.868 0.247 0.000 0.962 343 T HN 1.206 nan 8.240 nan 0.000 0.438 344 G N 3.411 112.339 108.800 0.214 0.000 2.417 344 G HA2 0.706 4.666 3.960 0.000 0.000 0.334 344 G HA3 0.706 4.666 3.960 0.000 0.000 0.334 344 G C -1.075 173.936 174.900 0.185 0.000 1.150 344 G CA -0.850 44.378 45.100 0.214 0.000 0.923 344 G HN 0.822 nan 8.290 nan 0.000 0.485 345 I N -0.855 119.832 120.570 0.194 0.000 2.607 345 I HA 0.793 4.963 4.170 0.000 0.000 0.290 345 I C -0.065 176.134 176.117 0.136 0.000 1.129 345 I CA -1.735 59.665 61.300 0.166 0.000 1.042 345 I CB 1.618 39.728 38.000 0.183 0.000 1.242 345 I HN 0.691 nan 8.210 nan 0.000 0.421 346 A N 3.292 126.180 122.820 0.113 0.000 2.386 346 A HA 1.066 5.387 4.320 0.000 0.000 0.308 346 A C 0.514 178.137 177.584 0.064 0.000 1.128 346 A CA -0.072 52.017 52.037 0.087 0.000 0.789 346 A CB 0.946 19.996 19.000 0.084 0.000 1.325 346 A HN 2.224 nan 8.150 nan 0.000 0.437 347 G N -0.467 108.360 108.800 0.046 0.000 2.709 347 G HA2 -0.058 3.902 3.960 0.000 0.000 0.228 347 G HA3 -0.058 3.902 3.960 0.000 0.000 0.228 347 G C 0.127 175.029 174.900 0.004 0.000 1.215 347 G CA 0.025 45.140 45.100 0.025 0.000 1.003 347 G HN 1.409 nan 8.290 nan 0.000 0.584 348 T N 2.299 116.839 114.554 -0.024 0.000 2.738 348 T HA 0.528 4.878 4.350 0.000 0.000 0.293 348 T C 1.654 176.318 174.700 -0.059 0.000 0.913 348 T CA 1.058 63.131 62.100 -0.045 0.000 1.103 348 T CB 1.100 69.928 68.868 -0.067 0.000 0.880 348 T HN 1.485 nan 8.240 nan 0.000 0.526 349 A N 4.334 127.135 122.820 -0.032 0.000 1.883 349 A HA -0.047 4.274 4.320 0.000 0.000 0.217 349 A C 2.575 180.131 177.584 -0.046 0.000 1.186 349 A CA 1.887 53.913 52.037 -0.019 0.000 0.624 349 A CB -1.060 17.941 19.000 0.001 0.000 0.822 349 A HN 0.898 nan 8.150 nan 0.000 0.444 350 A N -0.795 121.989 122.820 -0.061 0.000 1.948 350 A HA -0.042 4.279 4.320 0.000 0.000 0.220 350 A C 2.229 179.727 177.584 -0.143 0.000 1.177 350 A CA 2.090 54.081 52.037 -0.078 0.000 0.636 350 A CB -0.841 18.116 19.000 -0.070 0.000 0.815 350 A HN 0.463 nan 8.150 nan 0.000 0.449 351 V N -0.600 119.186 119.914 -0.214 0.000 2.346 351 V HA -0.102 4.018 4.120 0.000 0.000 0.244 351 V C 3.012 178.816 176.094 -0.484 0.000 1.037 351 V CA 1.481 63.526 62.300 -0.425 0.000 1.029 351 V CB -1.334 30.178 31.823 -0.519 0.000 0.663 351 V HN 0.602 nan 8.190 nan 0.000 0.454 352 A N 0.284 122.948 122.820 -0.261 0.000 1.884 352 A HA -0.231 4.089 4.320 0.000 0.000 0.219 352 A C 2.422 179.970 177.584 -0.061 0.000 1.197 352 A CA 2.536 54.522 52.037 -0.086 0.000 0.637 352 A CB -0.947 18.065 19.000 0.021 0.000 0.827 352 A HN 0.318 nan 8.150 nan 0.000 0.450 353 V N -0.179 119.703 119.914 -0.053 0.000 2.343 353 V HA -0.262 3.858 4.120 0.000 0.000 0.247 353 V C 2.558 178.579 176.094 -0.121 0.000 1.051 353 V CA 2.356 64.618 62.300 -0.062 0.000 1.036 353 V CB -0.635 31.198 31.823 0.016 0.000 0.654 353 V HN 0.723 nan 8.190 nan 0.000 0.451 354 E N -0.745 119.388 120.200 -0.113 0.000 2.107 354 E HA -0.173 4.177 4.350 0.000 0.000 0.191 354 E C 2.223 178.839 176.600 0.026 0.000 0.982 354 E CA 0.972 57.327 56.400 -0.076 0.000 0.809 354 E CB -0.050 29.584 29.700 -0.109 0.000 0.756 354 E HN 0.496 nan 8.360 nan 0.000 0.459 355 F N 1.190 121.071 119.950 -0.115 0.000 2.043 355 F HA -0.221 4.306 4.527 0.000 0.000 0.297 355 F C 2.507 178.228 175.800 -0.131 0.000 1.121 355 F CA 1.206 59.129 58.000 -0.129 0.000 1.199 355 F CB -1.430 37.479 39.000 -0.152 0.000 0.968 355 F HN 0.073 nan 8.300 nan 0.000 0.478 356 A N -0.113 122.692 122.820 -0.024 0.000 1.851 356 A HA -0.266 4.054 4.320 0.000 0.000 0.216 356 A C 2.426 179.910 177.584 -0.167 0.000 1.195 356 A CA 2.134 54.025 52.037 -0.243 0.000 0.622 356 A CB -1.002 17.418 19.000 -0.966 0.000 0.831 356 A HN 0.339 nan 8.150 nan 0.000 0.444 357 R N -1.030 119.357 120.500 -0.188 0.000 2.094 357 R HA -0.182 4.158 4.340 0.000 0.000 0.239 357 R C 2.079 178.372 176.300 -0.012 0.000 1.137 357 R CA 1.976 58.027 56.100 -0.082 0.000 0.943 357 R CB -0.485 29.780 30.300 -0.058 0.000 0.850 357 R HN 0.416 nan 8.270 nan 0.000 0.433 358 L N 0.167 121.406 121.223 0.025 0.000 2.046 358 L HA -0.181 4.159 4.340 0.000 0.000 0.208 358 L C 2.087 179.007 176.870 0.083 0.000 1.077 358 L CA 1.733 56.604 54.840 0.050 0.000 0.747 358 L CB -1.132 40.972 42.059 0.074 0.000 0.896 358 L HN 0.263 nan 8.230 nan 0.000 0.432 359 Y N 0.555 120.817 120.300 -0.064 0.000 2.097 359 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 359 Y C 2.449 178.317 175.900 -0.053 0.000 1.152 359 Y CA 1.680 59.726 58.100 -0.091 0.000 1.136 359 Y CB -0.997 37.381 38.460 -0.138 0.000 0.975 359 Y HN 0.250 nan 8.280 nan 0.000 0.498 360 A N -0.635 122.116 122.820 -0.115 0.000 1.908 360 A HA -0.183 4.137 4.320 0.000 0.000 0.218 360 A C 2.461 179.991 177.584 -0.090 0.000 1.181 360 A CA 2.270 54.204 52.037 -0.172 0.000 0.627 360 A CB -1.363 17.593 19.000 -0.074 0.000 0.818 360 A HN 0.337 nan 8.150 nan 0.000 0.445 361 V N -0.128 119.770 119.914 -0.027 0.000 2.343 361 V HA -0.285 3.835 4.120 0.000 0.000 0.247 361 V C 2.517 178.632 176.094 0.036 0.000 1.051 361 V CA 2.366 64.674 62.300 0.012 0.000 1.036 361 V CB -0.738 31.092 31.823 0.013 0.000 0.654 361 V HN 0.784 nan 8.190 nan 0.000 0.451 362 E N 0.066 120.274 120.200 0.014 0.000 2.058 362 E HA -0.218 4.132 4.350 0.000 0.000 0.194 362 E C 2.263 178.908 176.600 0.074 0.000 0.997 362 E CA 1.528 57.956 56.400 0.045 0.000 0.801 362 E CB -0.141 29.594 29.700 0.059 0.000 0.746 362 E HN 0.545 nan 8.360 nan 0.000 0.450 363 L N 0.572 121.761 121.223 -0.056 0.000 1.989 363 L HA -0.207 4.134 4.340 0.000 0.000 0.211 363 L C 2.786 179.686 176.870 0.049 0.000 1.071 363 L CA 1.784 56.587 54.840 -0.062 0.000 0.749 363 L CB -0.613 41.298 42.059 -0.246 0.000 0.890 363 L HN 0.315 nan 8.230 nan 0.000 0.431 364 E N -0.691 119.527 120.200 0.029 0.000 2.118 364 E HA -0.296 4.055 4.350 0.000 0.000 0.195 364 E C 2.244 178.901 176.600 0.095 0.000 0.992 364 E CA 1.106 57.539 56.400 0.055 0.000 0.804 364 E CB -0.076 29.644 29.700 0.034 0.000 0.741 364 E HN 0.461 nan 8.360 nan 0.000 0.458 365 H N -0.634 118.458 119.070 0.035 0.000 2.353 365 H HA -0.203 4.354 4.556 0.000 0.000 0.300 365 H C 1.938 177.302 175.328 0.060 0.000 1.090 365 H CA 1.952 58.023 56.048 0.039 0.000 1.327 365 H CB -0.290 29.497 29.762 0.040 0.000 1.383 365 H HN 0.339 nan 8.280 nan 0.000 0.508 366 Y N 1.562 121.910 120.300 0.080 0.000 2.145 366 Y HA -0.206 4.345 4.550 0.000 0.000 0.286 366 Y C 2.828 178.708 175.900 -0.033 0.000 1.145 366 Y CA 2.157 60.271 58.100 0.023 0.000 1.148 366 Y CB -0.267 38.215 38.460 0.037 0.000 0.981 366 Y HN 0.304 nan 8.280 nan 0.000 0.507 367 E N 0.287 120.570 120.200 0.138 0.000 2.023 367 E HA -0.267 4.083 4.350 0.000 0.000 0.196 367 E C 2.085 178.641 176.600 -0.074 0.000 1.003 367 E CA 1.807 58.238 56.400 0.051 0.000 0.809 367 E CB -0.122 29.627 29.700 0.081 0.000 0.755 367 E HN 0.478 nan 8.360 nan 0.000 0.449 368 K N 0.086 120.435 120.400 -0.086 0.000 2.152 368 K HA -0.145 4.175 4.320 0.000 0.000 0.206 368 K C 2.233 178.721 176.600 -0.187 0.000 1.048 368 K CA 0.947 57.162 56.287 -0.120 0.000 0.933 368 K CB -0.042 32.390 32.500 -0.114 0.000 0.721 368 K HN 0.244 nan 8.250 nan 0.000 0.447 369 L N 0.610 121.665 121.223 -0.281 0.000 2.071 369 L HA -0.110 4.231 4.340 0.000 0.000 0.201 369 L C 2.022 178.719 176.870 -0.287 0.000 1.076 369 L CA 0.979 55.638 54.840 -0.302 0.000 0.755 369 L CB -0.075 41.765 42.059 -0.364 0.000 0.915 369 L HN 0.106 nan 8.230 nan 0.000 0.445 370 E N -0.325 119.618 120.200 -0.429 0.000 2.442 370 E HA 0.050 4.400 4.350 0.000 0.000 0.195 370 E C 1.486 177.961 176.600 -0.209 0.000 1.030 370 E CA 0.813 56.982 56.400 -0.385 0.000 0.869 370 E CB 0.350 29.644 29.700 -0.677 0.000 0.857 370 E HN 0.519 nan 8.360 nan 0.000 0.505 371 G N 0.412 109.114 108.800 -0.164 0.000 2.176 371 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 371 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 371 G C 0.225 175.114 174.900 -0.018 0.000 0.979 371 G CA 0.392 45.449 45.100 -0.072 0.000 0.641 371 G HN 0.154 nan 8.290 nan 0.000 0.530 372 V N 1.332 121.250 119.914 0.006 0.000 2.808 372 V HA 0.598 4.718 4.120 0.000 0.000 0.308 372 V C -2.081 174.126 176.094 0.188 0.000 1.099 372 V CA -1.557 60.796 62.300 0.089 0.000 0.920 372 V CB 2.499 34.385 31.823 0.106 0.000 1.014 372 V HN 0.131 nan 8.190 nan 0.000 0.425 373 P HA 0.151 nan 4.420 nan 0.000 0.268 373 P C -0.242 177.130 177.300 0.120 0.000 1.208 373 P CA -0.084 63.105 63.100 0.147 0.000 0.777 373 P CB 0.932 32.669 31.700 0.062 0.000 0.875 374 L N 1.277 122.484 121.223 -0.026 0.000 2.482 374 L HA 0.062 4.402 4.340 0.000 0.000 0.273 374 L C 1.293 178.081 176.870 -0.137 0.000 1.228 374 L CA 0.107 54.800 54.840 -0.246 0.000 0.827 374 L CB -0.270 41.534 42.059 -0.425 0.000 1.099 374 L HN 0.425 nan 8.230 nan 0.000 0.494 375 T N 0.447 114.920 114.554 -0.135 0.000 2.855 375 T HA -0.085 4.265 4.350 0.000 0.000 0.314 375 T C 0.791 175.448 174.700 -0.072 0.000 1.077 375 T CA -0.255 61.790 62.100 -0.092 0.000 1.095 375 T CB 0.385 69.216 68.868 -0.062 0.000 0.987 375 T HN 0.425 nan 8.240 nan 0.000 0.546 376 F N 1.543 121.387 119.950 -0.177 0.000 2.134 376 F HA -0.010 4.517 4.527 0.000 0.000 0.299 376 F C 2.416 178.117 175.800 -0.165 0.000 1.097 376 F CA 1.337 59.245 58.000 -0.153 0.000 1.264 376 F CB -0.962 37.950 39.000 -0.145 0.000 1.001 376 F HN 0.682 nan 8.300 nan 0.000 0.479 377 A N 0.340 123.065 122.820 -0.158 0.000 1.892 377 A HA -0.137 4.184 4.320 0.000 0.000 0.218 377 A C 2.562 179.951 177.584 -0.325 0.000 1.188 377 A CA 1.956 53.831 52.037 -0.270 0.000 0.631 377 A CB -1.817 17.112 19.000 -0.119 0.000 0.822 377 A HN 0.502 nan 8.150 nan 0.000 0.447 378 G N -0.319 108.337 108.800 -0.240 0.000 2.459 378 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 378 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 378 G C 1.664 176.401 174.900 -0.271 0.000 1.183 378 G CA 1.209 46.161 45.100 -0.248 0.000 0.776 378 G HN 0.591 nan 8.290 nan 0.000 0.552 379 K N -0.069 120.165 120.400 -0.277 0.000 2.044 379 K HA -0.072 4.248 4.320 0.000 0.000 0.210 379 K C 2.473 178.923 176.600 -0.251 0.000 1.049 379 K CA 1.236 57.404 56.287 -0.198 0.000 0.927 379 K CB -0.326 32.068 32.500 -0.176 0.000 0.713 379 K HN 0.341 nan 8.250 nan 0.000 0.443 380 I N 1.386 121.634 120.570 -0.536 0.000 2.127 380 I HA -0.343 3.828 4.170 0.000 0.000 0.241 380 I C 2.357 178.188 176.117 -0.475 0.000 1.075 380 I CA 1.363 62.308 61.300 -0.591 0.000 1.334 380 I CB -0.375 37.017 38.000 -1.014 0.000 1.040 380 I HN 0.252 nan 8.210 nan 0.000 0.405 381 N N 0.808 119.240 118.700 -0.446 0.000 2.069 381 N HA -0.206 4.535 4.740 0.000 0.000 0.191 381 N C 1.943 177.355 175.510 -0.163 0.000 1.031 381 N CA 1.473 54.371 53.050 -0.254 0.000 0.852 381 N CB 0.022 38.413 38.487 -0.160 0.000 1.018 381 N HN 0.050 nan 8.380 nan 0.000 0.423 382 R N 0.642 121.046 120.500 -0.161 0.000 2.083 382 R HA -0.090 4.251 4.340 0.000 0.000 0.237 382 R C 2.263 178.404 176.300 -0.265 0.000 1.137 382 R CA 0.770 56.794 56.100 -0.126 0.000 0.951 382 R CB -1.509 28.782 30.300 -0.016 0.000 0.851 382 R HN 0.390 nan 8.270 nan 0.000 0.434 383 L N 0.525 121.468 121.223 -0.466 0.000 2.042 383 L HA -0.182 4.158 4.340 0.000 0.000 0.210 383 L C 2.300 178.785 176.870 -0.643 0.000 1.076 383 L CA 1.594 55.896 54.840 -0.897 0.000 0.749 383 L CB -0.441 40.859 42.059 -1.266 0.000 0.893 383 L HN 0.210 nan 8.230 nan 0.000 0.432 384 A N 0.215 122.880 122.820 -0.259 0.000 1.883 384 A HA -0.259 4.061 4.320 0.000 0.000 0.217 384 A C 2.080 179.627 177.584 -0.062 0.000 1.186 384 A CA 2.000 54.058 52.037 0.036 0.000 0.624 384 A CB -0.800 18.394 19.000 0.324 0.000 0.822 384 A HN 0.456 nan 8.150 nan 0.000 0.444 385 I N -1.031 119.488 120.570 -0.085 0.000 2.118 385 I HA -0.359 3.811 4.170 0.000 0.000 0.241 385 I C 2.736 178.778 176.117 -0.126 0.000 1.070 385 I CA 2.129 63.386 61.300 -0.071 0.000 1.327 385 I CB -0.268 37.695 38.000 -0.062 0.000 1.034 385 I HN 0.479 nan 8.210 nan 0.000 0.405 386 M N 0.244 119.703 119.600 -0.235 0.000 2.088 386 M HA -0.271 4.210 4.480 0.000 0.000 0.256 386 M C 2.332 178.423 176.300 -0.348 0.000 1.071 386 M CA 2.035 57.148 55.300 -0.311 0.000 1.097 386 M CB -0.115 32.172 32.600 -0.521 0.000 1.315 386 M HN 0.082 nan 8.290 nan 0.000 0.406 387 V N 0.082 119.717 119.914 -0.465 0.000 2.332 387 V HA -0.307 3.813 4.120 0.000 0.000 0.248 387 V C 2.407 178.473 176.094 -0.046 0.000 1.055 387 V CA 2.317 64.442 62.300 -0.292 0.000 1.038 387 V CB -0.989 30.661 31.823 -0.289 0.000 0.651 387 V HN 0.534 nan 8.190 nan 0.000 0.450 388 R N 0.495 120.972 120.500 -0.038 0.000 2.073 388 R HA -0.114 4.226 4.340 0.000 0.000 0.234 388 R C 2.247 178.558 176.300 0.019 0.000 1.134 388 R CA 1.565 57.670 56.100 0.009 0.000 0.952 388 R CB -0.785 29.522 30.300 0.011 0.000 0.850 388 R HN 0.538 nan 8.270 nan 0.000 0.433 389 G N -0.340 108.465 108.800 0.008 0.000 2.615 389 G HA2 -0.259 3.702 3.960 0.000 0.000 0.213 389 G HA3 -0.259 3.702 3.960 0.000 0.000 0.213 389 G C 0.891 175.830 174.900 0.066 0.000 1.135 389 G CA 0.800 45.916 45.100 0.028 0.000 0.772 389 G HN 0.390 nan 8.290 nan 0.000 0.542 390 N N -0.868 117.891 118.700 0.097 0.000 2.171 390 N HA 0.218 4.958 4.740 0.000 0.000 0.212 390 N C 1.782 177.335 175.510 0.073 0.000 1.184 390 N CA -0.348 52.775 53.050 0.121 0.000 0.888 390 N CB 0.016 38.667 38.487 0.274 0.000 1.038 390 N HN 0.161 nan 8.380 nan 0.000 0.517 391 L N 0.092 121.349 121.223 0.055 0.000 2.042 391 L HA -0.160 4.180 4.340 0.000 0.000 0.210 391 L C 2.049 178.934 176.870 0.026 0.000 1.076 391 L CA 1.598 56.461 54.840 0.039 0.000 0.749 391 L CB -0.495 41.582 42.059 0.029 0.000 0.893 391 L HN 0.267 nan 8.230 nan 0.000 0.432 392 A N -0.031 122.802 122.820 0.022 0.000 1.849 392 A HA -0.312 4.008 4.320 0.000 0.000 0.217 392 A C 2.464 180.053 177.584 0.008 0.000 1.202 392 A CA 2.365 54.410 52.037 0.013 0.000 0.629 392 A CB -1.110 17.896 19.000 0.011 0.000 0.834 392 A HN 0.542 nan 8.150 nan 0.000 0.447 393 A N -0.410 122.414 122.820 0.007 0.000 1.892 393 A HA 0.062 4.382 4.320 0.000 0.000 0.218 393 A C 2.577 180.158 177.584 -0.005 0.000 1.188 393 A CA 2.785 54.819 52.037 -0.006 0.000 0.631 393 A CB -1.301 17.688 19.000 -0.018 0.000 0.822 393 A HN 1.354 nan 8.150 nan 0.000 0.447 394 A N -0.873 121.951 122.820 0.007 0.000 1.903 394 A HA -0.254 4.066 4.320 0.000 0.000 0.219 394 A C 2.172 179.760 177.584 0.007 0.000 1.191 394 A CA 2.367 54.411 52.037 0.012 0.000 0.638 394 A CB -0.580 18.440 19.000 0.032 0.000 0.823 394 A HN 0.454 nan 8.150 nan 0.000 0.451 395 M N -0.760 118.845 119.600 0.008 0.000 2.144 395 M HA -0.212 4.268 4.480 0.000 0.000 0.260 395 M C 2.179 178.479 176.300 0.001 0.000 1.067 395 M CA 1.740 57.043 55.300 0.005 0.000 1.095 395 M CB -1.383 31.221 32.600 0.005 0.000 1.365 395 M HN 0.578 nan 8.290 nan 0.000 0.406 396 Q N -1.880 117.919 119.800 -0.002 0.000 2.302 396 Q HA 0.087 4.427 4.340 0.000 0.000 0.202 396 Q C 1.612 177.607 176.000 -0.008 0.000 0.936 396 Q CA 1.040 56.839 55.803 -0.005 0.000 0.886 396 Q CB 0.439 29.173 28.738 -0.007 0.000 0.986 396 Q HN 0.719 nan 8.270 nan 0.000 0.487 397 G N -0.756 108.038 108.800 -0.010 0.000 3.859 397 G HA2 -0.135 3.825 3.960 0.000 0.000 0.198 397 G HA3 -0.135 3.825 3.960 0.000 0.000 0.198 397 G C -0.158 174.730 174.900 -0.020 0.000 0.972 397 G CA -0.613 44.480 45.100 -0.012 0.000 0.882 397 G HN 0.065 nan 8.290 nan 0.000 0.364 398 L N 2.769 123.974 121.223 -0.030 0.000 3.053 398 L HA 0.401 4.741 4.340 0.000 0.000 0.244 398 L C 0.699 177.537 176.870 -0.054 0.000 1.430 398 L CA 0.143 54.951 54.840 -0.053 0.000 1.143 398 L CB -0.847 41.172 42.059 -0.067 0.000 1.539 398 L HN 0.432 nan 8.230 nan 0.000 0.442 399 L N 0.999 122.205 121.223 -0.028 0.000 2.371 399 L HA 0.673 5.013 4.340 0.000 0.000 0.272 399 L C 0.174 177.038 176.870 -0.011 0.000 1.124 399 L CA 0.141 54.979 54.840 -0.004 0.000 0.816 399 L CB 0.920 42.988 42.059 0.015 0.000 1.129 399 L HN 0.280 nan 8.230 nan 0.000 0.448 400 A N 5.528 128.367 122.820 0.032 0.000 2.485 400 A HA 0.614 4.934 4.320 0.000 0.000 0.285 400 A C -1.885 175.817 177.584 0.196 0.000 1.045 400 A CA -0.460 51.614 52.037 0.061 0.000 0.792 400 A CB 0.733 19.672 19.000 -0.101 0.000 1.307 400 A HN 0.508 nan 8.150 nan 0.000 0.406 401 L N 4.557 125.866 121.223 0.142 0.000 2.287 401 L HA 0.631 4.972 4.340 0.000 0.000 0.287 401 L C -2.192 174.752 176.870 0.122 0.000 1.022 401 L CA -1.950 52.970 54.840 0.134 0.000 0.814 401 L CB 1.359 43.486 42.059 0.113 0.000 1.217 401 L HN 0.485 nan 8.230 nan 0.000 0.420 402 P HA 0.314 nan 4.420 nan 0.000 0.284 402 P C -1.063 176.328 177.300 0.151 0.000 1.258 402 P CA -0.617 62.492 63.100 0.015 0.000 0.824 402 P CB 1.810 33.340 31.700 -0.283 0.000 1.038 403 L N 2.631 123.956 121.223 0.170 0.000 2.356 403 L HA 0.438 4.778 4.340 0.000 0.000 0.277 403 L C -0.723 176.291 176.870 0.241 0.000 0.996 403 L CA -1.196 53.787 54.840 0.240 0.000 0.822 403 L CB 1.703 43.869 42.059 0.178 0.000 1.256 403 L HN 0.262 nan 8.230 nan 0.000 0.413 404 L N 4.674 126.096 121.223 0.331 0.000 2.307 404 L HA 0.792 5.132 4.340 0.000 0.000 0.284 404 L C -0.451 176.586 176.870 0.278 0.000 1.023 404 L CA 0.039 55.067 54.840 0.313 0.000 0.810 404 L CB 1.607 43.908 42.059 0.404 0.000 1.231 404 L HN 0.640 nan 8.230 nan 0.000 0.423 405 A N 3.195 126.169 122.820 0.257 0.000 2.393 405 A HA 0.945 5.266 4.320 0.000 0.000 0.306 405 A C -0.440 177.274 177.584 0.217 0.000 1.050 405 A CA 0.133 52.296 52.037 0.209 0.000 0.724 405 A CB 1.444 20.538 19.000 0.156 0.000 1.248 405 A HN 0.956 nan 8.150 nan 0.000 0.424 406 G N -0.513 108.367 108.800 0.133 0.000 2.660 406 G HA2 0.522 4.482 3.960 0.000 0.000 0.290 406 G HA3 0.522 4.482 3.960 0.000 0.000 0.290 406 G C -2.164 172.693 174.900 -0.072 0.000 1.432 406 G CA -0.440 44.703 45.100 0.071 0.000 0.807 406 G HN 0.956 nan 8.290 nan 0.000 0.485 407 Y N 1.042 121.273 120.300 -0.115 0.000 2.328 407 Y HA 0.514 5.064 4.550 0.000 0.000 0.333 407 Y C -0.745 175.016 175.900 -0.231 0.000 0.958 407 Y CA -0.957 57.068 58.100 -0.125 0.000 1.167 407 Y CB 1.954 40.464 38.460 0.083 0.000 1.151 407 Y HN 0.433 nan 8.280 nan 0.000 0.470 408 D N 6.521 126.491 120.400 -0.717 0.000 2.393 408 D HA 0.090 4.731 4.640 0.000 0.000 0.232 408 D C 1.152 177.127 176.300 -0.542 0.000 1.192 408 D CA -0.122 53.527 54.000 -0.585 0.000 0.882 408 D CB 0.314 40.800 40.800 -0.522 0.000 1.038 408 D HN 0.693 nan 8.370 nan 0.000 0.499 409 I N 0.360 120.697 120.570 -0.388 0.000 3.164 409 I HA -0.068 4.102 4.170 0.000 0.000 0.278 409 I C 0.677 176.860 176.117 0.110 0.000 1.320 409 I CA 0.880 62.087 61.300 -0.155 0.000 1.422 409 I CB -0.368 37.493 38.000 -0.232 0.000 1.066 409 I HN 0.389 nan 8.210 nan 0.000 0.503 410 H N 0.803 119.751 119.070 -0.204 0.000 2.893 410 H HA 0.496 5.052 4.556 0.000 0.000 0.270 410 H C 1.152 176.402 175.328 -0.129 0.000 1.095 410 H CA -0.361 55.609 56.048 -0.130 0.000 1.186 410 H CB 0.647 30.353 29.762 -0.093 0.000 1.562 410 H HN 0.429 nan 8.280 nan 0.000 0.536 411 A N 1.107 123.881 122.820 -0.078 0.000 2.483 411 A HA 0.059 4.379 4.320 0.000 0.000 0.238 411 A C 1.413 178.957 177.584 -0.068 0.000 1.070 411 A CA 0.132 52.106 52.037 -0.105 0.000 0.770 411 A CB 0.427 19.304 19.000 -0.205 0.000 1.008 411 A HN 0.396 nan 8.150 nan 0.000 0.497 412 S N 1.075 116.747 115.700 -0.047 0.000 2.365 412 S HA -0.167 4.303 4.470 0.000 0.000 0.221 412 S C 0.789 175.372 174.600 -0.028 0.000 1.037 412 S CA 1.657 59.838 58.200 -0.031 0.000 1.060 412 S CB -0.446 62.742 63.200 -0.021 0.000 0.974 412 S HN 0.916 nan 8.310 nan 0.000 0.427 413 D N 2.716 123.097 120.400 -0.031 0.000 2.380 413 D HA 0.318 4.959 4.640 0.000 0.000 0.230 413 D C -2.263 174.022 176.300 -0.025 0.000 1.154 413 D CA -2.585 51.405 54.000 -0.016 0.000 0.859 413 D CB 1.246 42.042 40.800 -0.006 0.000 1.045 413 D HN -0.045 nan 8.370 nan 0.000 0.495 414 P HA -0.069 nan 4.420 nan 0.000 0.236 414 P C 0.642 178.013 177.300 0.117 0.000 1.172 414 P CA 0.634 63.766 63.100 0.053 0.000 0.759 414 P CB 0.209 31.975 31.700 0.110 0.000 0.843 415 Q N -1.479 118.362 119.800 0.068 0.000 2.282 415 Q HA 0.189 4.529 4.340 0.000 0.000 0.206 415 Q C 0.547 176.576 176.000 0.048 0.000 0.878 415 Q CA 0.378 56.233 55.803 0.085 0.000 0.944 415 Q CB 0.349 29.129 28.738 0.070 0.000 1.100 415 Q HN 0.055 nan 8.270 nan 0.000 0.509 416 S N -0.730 114.966 115.700 -0.007 0.000 2.855 416 S HA 0.277 4.747 4.470 0.000 0.000 0.249 416 S C 0.679 175.197 174.600 -0.137 0.000 1.033 416 S CA -0.013 58.161 58.200 -0.042 0.000 1.038 416 S CB 1.020 64.203 63.200 -0.028 0.000 0.960 416 S HN 0.322 nan 8.310 nan 0.000 0.548 417 A N 1.110 123.785 122.820 -0.242 0.000 2.238 417 A HA 0.441 4.761 4.320 0.000 0.000 0.208 417 A C 1.263 178.524 177.584 -0.538 0.000 1.177 417 A CA 0.227 51.922 52.037 -0.570 0.000 0.804 417 A CB -0.363 17.937 19.000 -1.165 0.000 0.823 417 A HN 0.454 nan 8.150 nan 0.000 0.482 418 G N -0.064 108.605 108.800 -0.218 0.000 2.378 418 G HA2 0.475 4.435 3.960 0.000 0.000 0.255 418 G HA3 0.475 4.435 3.960 0.000 0.000 0.255 418 G C -0.284 174.522 174.900 -0.157 0.000 1.270 418 G CA -0.323 44.706 45.100 -0.119 0.000 0.876 418 G HN 0.313 nan 8.290 nan 0.000 0.521 419 R N 0.828 121.222 120.500 -0.176 0.000 2.621 419 R HA 0.589 4.929 4.340 0.000 0.000 0.292 419 R C -0.585 175.734 176.300 0.032 0.000 0.969 419 R CA -0.575 55.453 56.100 -0.121 0.000 0.887 419 R CB 2.110 32.200 30.300 -0.350 0.000 1.180 419 R HN 0.467 nan 8.270 nan 0.000 0.450 420 I N 2.947 123.561 120.570 0.073 0.000 2.439 420 I HA 0.377 4.547 4.170 0.000 0.000 0.285 420 I C -0.904 175.272 176.117 0.097 0.000 1.021 420 I CA -0.967 60.395 61.300 0.102 0.000 1.091 420 I CB 2.000 40.038 38.000 0.062 0.000 1.242 420 I HN 0.181 nan 8.210 nan 0.000 0.439 421 V N 4.940 124.927 119.914 0.122 0.000 2.378 421 V HA 0.412 4.532 4.120 0.000 0.000 0.288 421 V C 0.183 176.235 176.094 -0.069 0.000 1.016 421 V CA -0.594 61.696 62.300 -0.017 0.000 0.840 421 V CB 1.506 33.261 31.823 -0.113 0.000 0.994 421 V HN 0.810 nan 8.190 nan 0.000 0.431 422 S N 4.281 119.903 115.700 -0.131 0.000 2.616 422 S HA 0.843 5.313 4.470 0.000 0.000 0.277 422 S C -0.863 173.596 174.600 -0.235 0.000 1.234 422 S CA -0.536 57.632 58.200 -0.055 0.000 1.028 422 S CB 1.270 64.463 63.200 -0.011 0.000 0.988 422 S HN 0.367 nan 8.310 nan 0.000 0.522 423 F N 0.366 120.347 119.950 0.053 0.000 2.577 423 F HA 0.542 5.069 4.527 0.000 0.000 0.318 423 F C -0.018 175.801 175.800 0.031 0.000 1.065 423 F CA -0.875 57.157 58.000 0.053 0.000 0.929 423 F CB 1.868 40.872 39.000 0.006 0.000 1.237 423 F HN 0.679 nan 8.300 nan 0.000 0.468 424 D N 0.620 121.161 120.400 0.235 0.000 2.350 424 D HA 0.527 5.167 4.640 0.000 0.000 0.245 424 D C 0.573 176.941 176.300 0.113 0.000 1.036 424 D CA -0.428 53.640 54.000 0.114 0.000 0.848 424 D CB 2.043 42.869 40.800 0.043 0.000 1.307 424 D HN 0.589 nan 8.370 nan 0.000 0.469 425 A N 3.123 125.990 122.820 0.078 0.000 2.042 425 A HA -0.045 4.275 4.320 0.000 0.000 0.222 425 A C 1.857 179.476 177.584 0.058 0.000 1.167 425 A CA 2.042 54.120 52.037 0.068 0.000 0.649 425 A CB -0.775 18.255 19.000 0.050 0.000 0.809 425 A HN 0.693 nan 8.150 nan 0.000 0.457 426 A N -2.446 120.401 122.820 0.046 0.000 2.308 426 A HA 0.460 4.780 4.320 0.000 0.000 0.217 426 A C 1.601 179.211 177.584 0.044 0.000 1.216 426 A CA 1.025 53.082 52.037 0.033 0.000 0.864 426 A CB -0.609 18.398 19.000 0.012 0.000 0.902 426 A HN 1.894 nan 8.150 nan 0.000 0.499 427 G N -1.614 107.234 108.800 0.081 0.000 2.144 427 G HA2 -0.003 3.957 3.960 0.000 0.000 0.218 427 G HA3 -0.003 3.957 3.960 0.000 0.000 0.218 427 G C 0.649 175.663 174.900 0.189 0.000 0.988 427 G CA 0.095 45.274 45.100 0.132 0.000 0.659 427 G HN 1.305 nan 8.290 nan 0.000 0.522 428 G N -0.175 108.677 108.800 0.086 0.000 2.572 428 G HA2 0.588 4.548 3.960 0.000 0.000 0.261 428 G HA3 0.588 4.548 3.960 0.000 0.000 0.261 428 G C 0.251 175.154 174.900 0.004 0.000 1.197 428 G CA -0.041 45.017 45.100 -0.070 0.000 0.870 428 G HN 1.173 nan 8.290 nan 0.000 0.548 429 W N 0.091 121.276 121.300 -0.191 0.000 3.296 429 W HA 0.488 5.148 4.660 0.000 0.000 0.314 429 W C -1.495 174.837 176.519 -0.312 0.000 1.238 429 W CA -1.205 55.881 57.345 -0.431 0.000 1.193 429 W CB 1.021 30.040 29.460 -0.734 0.000 1.383 429 W HN 0.372 nan 8.180 nan 0.000 0.545 430 N N 3.068 121.740 118.700 -0.046 0.000 2.461 430 N HA 0.363 5.103 4.740 0.000 0.000 0.284 430 N C -0.680 174.857 175.510 0.045 0.000 1.049 430 N CA -0.663 52.372 53.050 -0.025 0.000 0.889 430 N CB 2.511 40.940 38.487 -0.097 0.000 1.365 430 N HN 0.397 nan 8.380 nan 0.000 0.499 431 I N 1.852 122.510 120.570 0.147 0.000 2.581 431 I HA -0.060 4.110 4.170 0.000 0.000 0.285 431 I C 1.729 177.864 176.117 0.030 0.000 1.129 431 I CA 0.024 61.383 61.300 0.099 0.000 1.397 431 I CB 0.654 38.743 38.000 0.148 0.000 1.399 431 I HN 0.377 nan 8.210 nan 0.000 0.537 432 E N 5.472 125.673 120.200 0.002 0.000 2.077 432 E HA -0.189 4.162 4.350 0.000 0.000 0.193 432 E C 0.679 177.247 176.600 -0.054 0.000 0.989 432 E CA 0.682 57.055 56.400 -0.046 0.000 0.800 432 E CB -0.099 29.561 29.700 -0.068 0.000 0.746 432 E HN 0.778 nan 8.360 nan 0.000 0.452 433 E N 0.610 120.794 120.200 -0.027 0.000 2.023 433 E HA -0.288 4.063 4.350 0.000 0.000 0.164 433 E C 0.172 176.745 176.600 -0.045 0.000 1.456 433 E CA 0.930 57.318 56.400 -0.020 0.000 0.617 433 E CB -1.293 28.405 29.700 -0.003 0.000 1.042 433 E HN 0.367 nan 8.360 nan 0.000 0.301 434 E N -0.516 119.634 120.200 -0.084 0.000 2.614 434 E HA 0.156 4.506 4.350 0.000 0.000 0.192 434 E C 1.115 177.616 176.600 -0.165 0.000 0.930 434 E CA 0.378 56.700 56.400 -0.131 0.000 1.346 434 E CB 0.314 29.861 29.700 -0.255 0.000 1.252 434 E HN 0.627 nan 8.360 nan 0.000 0.647 435 G N 0.918 109.663 108.800 -0.091 0.000 2.336 435 G HA2 -0.316 3.644 3.960 0.000 0.000 0.233 435 G HA3 -0.316 3.644 3.960 0.000 0.000 0.233 435 G C -0.231 174.645 174.900 -0.040 0.000 1.053 435 G CA 0.733 45.806 45.100 -0.045 0.000 0.625 435 G HN 0.302 nan 8.290 nan 0.000 0.511 436 Y N -0.575 119.543 120.300 -0.305 0.000 2.553 436 Y HA 0.908 5.458 4.550 0.000 0.000 0.347 436 Y C -0.523 175.327 175.900 -0.084 0.000 1.019 436 Y CA -1.672 56.324 58.100 -0.174 0.000 1.032 436 Y CB 1.490 39.813 38.460 -0.228 0.000 1.284 436 Y HN 0.415 nan 8.280 nan 0.000 0.466 437 Q N 1.574 121.395 119.800 0.035 0.000 2.472 437 Q HA 0.864 5.204 4.340 0.000 0.000 0.281 437 Q C -2.044 174.005 176.000 0.081 0.000 0.997 437 Q CA -0.311 55.489 55.803 -0.006 0.000 0.828 437 Q CB 2.511 31.236 28.738 -0.022 0.000 1.443 437 Q HN 1.275 nan 8.270 nan 0.000 0.390 438 A N 0.983 123.844 122.820 0.067 0.000 2.527 438 A HA 0.918 5.239 4.320 0.000 0.000 0.293 438 A C -1.342 176.285 177.584 0.071 0.000 1.117 438 A CA -0.078 52.011 52.037 0.087 0.000 0.723 438 A CB 1.559 20.619 19.000 0.101 0.000 1.313 438 A HN 1.249 nan 8.150 nan 0.000 0.411 439 V N -1.728 118.236 119.914 0.083 0.000 2.808 439 V HA 1.006 5.126 4.120 0.000 0.000 0.308 439 V C 0.028 176.167 176.094 0.075 0.000 1.099 439 V CA 0.130 62.476 62.300 0.077 0.000 0.920 439 V CB 0.835 32.716 31.823 0.097 0.000 1.014 439 V HN 2.784 nan 8.190 nan 0.000 0.425 440 G N 2.770 111.606 108.800 0.061 0.000 2.354 440 G HA2 0.248 4.208 3.960 0.000 0.000 0.582 440 G HA3 0.248 4.208 3.960 0.000 0.000 0.582 440 G C 0.373 175.304 174.900 0.053 0.000 1.316 440 G CA 0.179 45.316 45.100 0.061 0.000 0.995 440 G HN 1.931 nan 8.290 nan 0.000 0.573 441 S N -1.066 114.669 115.700 0.059 0.000 2.440 441 S HA 0.066 4.536 4.470 0.000 0.000 0.240 441 S C 2.005 176.663 174.600 0.097 0.000 1.014 441 S CA 2.146 60.384 58.200 0.064 0.000 0.980 441 S CB -0.023 63.219 63.200 0.070 0.000 0.775 441 S HN 2.013 nan 8.310 nan 0.000 0.499 442 G N 0.930 109.805 108.800 0.126 0.000 3.192 442 G HA2 0.226 4.186 3.960 0.000 0.000 0.239 442 G HA3 0.226 4.186 3.960 0.000 0.000 0.239 442 G C 1.212 176.204 174.900 0.154 0.000 1.084 442 G CA 0.352 45.593 45.100 0.235 0.000 0.784 442 G HN 0.596 nan 8.290 nan 0.000 0.540 443 S N 0.495 116.235 115.700 0.067 0.000 2.400 443 S HA -0.094 4.376 4.470 0.000 0.000 0.232 443 S C 2.173 176.775 174.600 0.003 0.000 1.025 443 S CA 0.590 58.822 58.200 0.052 0.000 0.993 443 S CB -0.272 62.951 63.200 0.038 0.000 0.808 443 S HN 0.145 nan 8.310 nan 0.000 0.478 444 L N 0.079 121.227 121.223 -0.124 0.000 2.046 444 L HA -0.013 4.327 4.340 0.000 0.000 0.208 444 L C 2.232 178.979 176.870 -0.205 0.000 1.077 444 L CA 1.944 56.636 54.840 -0.246 0.000 0.747 444 L CB -1.110 40.655 42.059 -0.491 0.000 0.896 444 L HN 0.313 nan 8.230 nan 0.000 0.432 445 F N -0.123 119.854 119.950 0.045 0.000 2.163 445 F HA -0.045 4.482 4.527 0.000 0.000 0.297 445 F C 2.609 178.445 175.800 0.059 0.000 1.094 445 F CA 0.935 58.962 58.000 0.045 0.000 1.290 445 F CB -1.290 37.730 39.000 0.033 0.000 1.017 445 F HN 0.097 nan 8.300 nan 0.000 0.483 446 A N 0.750 123.714 122.820 0.240 0.000 1.841 446 A HA -0.226 4.094 4.320 0.000 0.000 0.216 446 A C 2.315 179.993 177.584 0.158 0.000 1.199 446 A CA 1.870 54.013 52.037 0.177 0.000 0.621 446 A CB -0.852 18.242 19.000 0.156 0.000 0.835 446 A HN 0.251 nan 8.150 nan 0.000 0.445 447 K N -0.493 120.004 120.400 0.163 0.000 2.144 447 K HA -0.204 4.116 4.320 0.000 0.000 0.209 447 K C 2.403 179.136 176.600 0.222 0.000 1.047 447 K CA 1.695 58.123 56.287 0.235 0.000 0.927 447 K CB -0.345 32.246 32.500 0.152 0.000 0.716 447 K HN 0.476 nan 8.250 nan 0.000 0.454 448 S N 0.239 116.026 115.700 0.145 0.000 2.395 448 S HA -0.097 4.373 4.470 0.000 0.000 0.225 448 S C 2.098 176.756 174.600 0.097 0.000 1.027 448 S CA 1.486 59.759 58.200 0.122 0.000 0.965 448 S CB -0.094 63.170 63.200 0.107 0.000 0.812 448 S HN 0.409 nan 8.310 nan 0.000 0.482 449 S N 1.151 116.912 115.700 0.101 0.000 2.345 449 S HA -0.043 4.428 4.470 0.000 0.000 0.219 449 S C 2.023 176.626 174.600 0.006 0.000 1.031 449 S CA 1.356 59.598 58.200 0.070 0.000 0.984 449 S CB -0.596 62.662 63.200 0.096 0.000 0.874 449 S HN 0.626 nan 8.310 nan 0.000 0.451 450 M N 0.977 120.563 119.600 -0.025 0.000 2.530 450 M HA -0.073 4.407 4.480 0.000 0.000 0.261 450 M C 1.999 177.997 176.300 -0.503 0.000 1.067 450 M CA 1.308 56.496 55.300 -0.186 0.000 1.071 450 M CB -0.154 32.365 32.600 -0.134 0.000 1.405 450 M HN 0.416 nan 8.290 nan 0.000 0.478 451 K N 0.188 120.417 120.400 -0.284 0.000 2.031 451 K HA -0.144 4.176 4.320 0.000 0.000 0.205 451 K C 1.772 178.326 176.600 -0.077 0.000 1.049 451 K CA 1.037 57.209 56.287 -0.192 0.000 0.939 451 K CB 0.125 32.680 32.500 0.091 0.000 0.717 451 K HN 0.218 nan 8.250 nan 0.000 0.438 452 K N 0.865 121.250 120.400 -0.024 0.000 2.025 452 K HA -0.061 4.259 4.320 0.000 0.000 0.207 452 K C 1.960 178.564 176.600 0.006 0.000 1.049 452 K CA 1.010 57.303 56.287 0.010 0.000 0.933 452 K CB -0.223 32.289 32.500 0.021 0.000 0.714 452 K HN 0.249 nan 8.250 nan 0.000 0.438 453 L N 0.613 121.831 121.223 -0.009 0.000 2.675 453 L HA -0.033 4.307 4.340 0.000 0.000 0.239 453 L C 1.791 178.676 176.870 0.024 0.000 1.151 453 L CA -0.000 54.841 54.840 0.002 0.000 0.905 453 L CB -0.363 41.698 42.059 0.004 0.000 1.057 453 L HN 0.064 nan 8.230 nan 0.000 0.435 454 Y N 0.792 121.010 120.300 -0.136 0.000 2.337 454 Y HA -0.198 4.352 4.550 0.000 0.000 0.293 454 Y C 2.786 178.663 175.900 -0.037 0.000 1.123 454 Y CA 0.877 58.902 58.100 -0.125 0.000 1.201 454 Y CB -0.113 38.226 38.460 -0.202 0.000 1.011 454 Y HN 0.304 nan 8.280 nan 0.000 0.545 455 S N -0.151 115.493 115.700 -0.093 0.000 2.387 455 S HA -0.313 4.157 4.470 0.000 0.000 0.230 455 S C 1.710 176.211 174.600 -0.165 0.000 1.035 455 S CA 1.615 59.733 58.200 -0.136 0.000 1.014 455 S CB -0.826 62.349 63.200 -0.042 0.000 0.836 455 S HN 0.666 nan 8.310 nan 0.000 0.466 456 Q N 0.731 120.459 119.800 -0.120 0.000 2.515 456 Q HA 0.057 4.398 4.340 0.000 0.000 0.215 456 Q C -0.121 175.802 176.000 -0.129 0.000 0.983 456 Q CA 0.494 56.237 55.803 -0.099 0.000 0.905 456 Q CB -0.458 28.244 28.738 -0.061 0.000 0.961 456 Q HN 0.437 nan 8.270 nan 0.000 0.503 457 V N 1.044 120.825 119.914 -0.221 0.000 2.427 457 V HA 0.005 4.126 4.120 0.000 0.000 0.268 457 V C 0.776 176.782 176.094 -0.146 0.000 1.046 457 V CA 0.532 62.719 62.300 -0.189 0.000 0.970 457 V CB 1.284 32.969 31.823 -0.230 0.000 1.001 457 V HN 0.196 nan 8.190 nan 0.000 0.476 458 T N 2.741 117.236 114.554 -0.098 0.000 3.058 458 T HA 0.158 4.508 4.350 0.000 0.000 0.247 458 T C 0.270 174.930 174.700 -0.066 0.000 0.987 458 T CA 0.399 62.456 62.100 -0.072 0.000 1.062 458 T CB 0.309 69.133 68.868 -0.073 0.000 1.048 458 T HN 0.901 nan 8.240 nan 0.000 0.468 459 D N -1.033 119.272 120.400 -0.158 0.000 2.768 459 D HA 0.293 4.933 4.640 0.000 0.000 0.327 459 D C 1.243 177.107 176.300 -0.726 0.000 1.302 459 D CA -0.071 53.741 54.000 -0.313 0.000 0.897 459 D CB 0.788 41.466 40.800 -0.204 0.000 1.420 459 D HN 0.092 nan 8.370 nan 0.000 0.494 460 G N 0.520 108.662 108.800 -1.097 0.000 2.777 460 G HA2 -0.392 3.568 3.960 0.000 0.000 0.217 460 G HA3 -0.392 3.568 3.960 0.000 0.000 0.217 460 G C 1.033 175.651 174.900 -0.471 0.000 1.295 460 G CA 1.986 46.429 45.100 -1.095 0.000 0.800 460 G HN 0.707 nan 8.290 nan 0.000 0.637 461 D N -0.640 119.596 120.400 -0.274 0.000 2.203 461 D HA -0.152 4.488 4.640 0.000 0.000 0.199 461 D C 2.599 178.818 176.300 -0.135 0.000 0.997 461 D CA 1.680 55.587 54.000 -0.156 0.000 0.863 461 D CB -0.181 40.550 40.800 -0.115 0.000 0.928 461 D HN 0.266 nan 8.370 nan 0.000 0.458 462 S N -1.255 114.345 115.700 -0.167 0.000 2.345 462 S HA -0.085 4.385 4.470 0.000 0.000 0.220 462 S C 2.156 176.707 174.600 -0.081 0.000 1.031 462 S CA 1.691 59.821 58.200 -0.117 0.000 0.996 462 S CB -0.839 62.288 63.200 -0.122 0.000 0.882 462 S HN 0.411 nan 8.310 nan 0.000 0.445 463 G N 1.899 110.643 108.800 -0.094 0.000 2.459 463 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 463 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 463 G C 1.428 176.363 174.900 0.058 0.000 1.183 463 G CA 1.138 46.262 45.100 0.040 0.000 0.776 463 G HN 0.536 nan 8.290 nan 0.000 0.552 464 L N 1.505 122.741 121.223 0.022 0.000 2.151 464 L HA -0.209 4.132 4.340 0.000 0.000 0.215 464 L C 3.046 179.935 176.870 0.031 0.000 1.084 464 L CA 2.672 57.534 54.840 0.038 0.000 0.764 464 L CB -0.278 41.785 42.059 0.007 0.000 0.891 464 L HN 0.501 nan 8.230 nan 0.000 0.435 465 R N -1.903 118.600 120.500 0.006 0.000 2.090 465 R HA -0.055 4.286 4.340 0.000 0.000 0.228 465 R C 1.868 178.183 176.300 0.024 0.000 1.110 465 R CA 1.493 57.595 56.100 0.004 0.000 0.973 465 R CB -1.070 29.217 30.300 -0.021 0.000 0.869 465 R HN 0.271 nan 8.270 nan 0.000 0.440 466 V N 2.037 121.971 119.914 0.034 0.000 2.295 466 V HA -0.222 3.899 4.120 0.000 0.000 0.246 466 V C 2.804 178.945 176.094 0.078 0.000 1.049 466 V CA 1.875 64.206 62.300 0.052 0.000 1.024 466 V CB -0.828 31.034 31.823 0.065 0.000 0.648 466 V HN 0.562 nan 8.190 nan 0.000 0.447 467 A N 0.177 123.055 122.820 0.097 0.000 1.852 467 A HA -0.255 4.065 4.320 0.000 0.000 0.217 467 A C 2.403 180.050 177.584 0.106 0.000 1.215 467 A CA 2.646 54.749 52.037 0.110 0.000 0.641 467 A CB -1.156 17.914 19.000 0.117 0.000 0.838 467 A HN 0.303 nan 8.150 nan 0.000 0.450 468 V N 0.100 120.071 119.914 0.095 0.000 2.370 468 V HA -0.315 3.805 4.120 0.000 0.000 0.252 468 V C 2.559 178.733 176.094 0.132 0.000 1.068 468 V CA 2.613 64.978 62.300 0.109 0.000 1.061 468 V CB -0.737 31.137 31.823 0.084 0.000 0.656 468 V HN 0.786 nan 8.190 nan 0.000 0.455 469 E N -0.426 119.834 120.200 0.099 0.000 2.107 469 E HA -0.142 4.208 4.350 0.000 0.000 0.191 469 E C 2.259 178.953 176.600 0.157 0.000 0.982 469 E CA 1.016 57.479 56.400 0.106 0.000 0.809 469 E CB -0.186 29.540 29.700 0.042 0.000 0.756 469 E HN 0.591 nan 8.360 nan 0.000 0.459 470 A N 1.212 124.108 122.820 0.127 0.000 1.877 470 A HA -0.166 4.154 4.320 0.000 0.000 0.216 470 A C 2.181 179.853 177.584 0.146 0.000 1.186 470 A CA 1.183 53.299 52.037 0.131 0.000 0.620 470 A CB -0.795 18.273 19.000 0.114 0.000 0.822 470 A HN 0.306 nan 8.150 nan 0.000 0.443 471 L N -2.105 119.203 121.223 0.142 0.000 2.129 471 L HA -0.241 4.099 4.340 0.000 0.000 0.212 471 L C 2.592 179.537 176.870 0.125 0.000 1.087 471 L CA 1.913 56.829 54.840 0.127 0.000 0.757 471 L CB -0.679 41.454 42.059 0.123 0.000 0.896 471 L HN 0.612 nan 8.230 nan 0.000 0.434 472 Y N 0.927 121.256 120.300 0.050 0.000 2.163 472 Y HA -0.266 4.284 4.550 0.000 0.000 0.288 472 Y C 2.431 178.341 175.900 0.017 0.000 1.136 472 Y CA 1.693 59.812 58.100 0.033 0.000 1.147 472 Y CB -0.085 38.396 38.460 0.034 0.000 0.987 472 Y HN 0.174 nan 8.280 nan 0.000 0.509 473 D N -0.077 120.437 120.400 0.189 0.000 2.178 473 D HA -0.165 4.475 4.640 0.000 0.000 0.201 473 D C 2.181 178.480 176.300 -0.001 0.000 0.980 473 D CA 1.229 55.287 54.000 0.097 0.000 0.842 473 D CB -0.261 40.623 40.800 0.140 0.000 0.948 473 D HN 0.501 nan 8.370 nan 0.000 0.472 474 A N 1.287 124.137 122.820 0.051 0.000 1.855 474 A HA -0.047 4.273 4.320 0.000 0.000 0.215 474 A C 2.321 179.869 177.584 -0.061 0.000 1.191 474 A CA 2.078 54.162 52.037 0.078 0.000 0.613 474 A CB -0.771 18.311 19.000 0.137 0.000 0.829 474 A HN 0.220 nan 8.150 nan 0.000 0.442 475 A N -0.721 122.039 122.820 -0.101 0.000 2.178 475 A HA -0.140 4.180 4.320 0.000 0.000 0.218 475 A C 1.638 179.077 177.584 -0.241 0.000 1.157 475 A CA 1.952 53.893 52.037 -0.161 0.000 0.689 475 A CB -0.624 18.264 19.000 -0.186 0.000 0.787 475 A HN 0.504 nan 8.150 nan 0.000 0.465 476 D N -1.079 119.148 120.400 -0.287 0.000 2.317 476 D HA -0.026 4.614 4.640 0.000 0.000 0.211 476 D C 0.922 177.038 176.300 -0.306 0.000 0.966 476 D CA 1.042 54.869 54.000 -0.289 0.000 0.876 476 D CB 0.156 40.817 40.800 -0.231 0.000 0.927 476 D HN 0.368 nan 8.370 nan 0.000 0.519 477 D N -1.254 118.881 120.400 -0.441 0.000 2.403 477 D HA 0.021 4.661 4.640 0.000 0.000 0.280 477 D C -0.374 175.639 176.300 -0.477 0.000 1.091 477 D CA 0.060 53.647 54.000 -0.689 0.000 0.884 477 D CB 0.343 40.169 40.800 -1.622 0.000 1.427 477 D HN 0.035 nan 8.370 nan 0.000 0.504 478 D N 0.338 120.576 120.400 -0.270 0.000 2.396 478 D HA 0.073 4.713 4.640 0.000 0.000 0.225 478 D C 1.157 177.441 176.300 -0.027 0.000 1.121 478 D CA -0.105 53.900 54.000 0.009 0.000 0.853 478 D CB 1.054 41.975 40.800 0.202 0.000 1.043 478 D HN -0.130 nan 8.370 nan 0.000 0.500 479 S N 2.666 118.351 115.700 -0.025 0.000 2.537 479 S HA -0.107 4.363 4.470 0.000 0.000 0.240 479 S C 1.448 176.041 174.600 -0.013 0.000 0.981 479 S CA 0.684 58.866 58.200 -0.031 0.000 0.948 479 S CB -0.125 63.059 63.200 -0.025 0.000 0.759 479 S HN 0.430 nan 8.310 nan 0.000 0.531 480 A N -0.197 122.630 122.820 0.011 0.000 2.387 480 A HA 0.413 4.733 4.320 0.000 0.000 0.234 480 A C 1.814 179.409 177.584 0.017 0.000 1.253 480 A CA 0.342 52.388 52.037 0.015 0.000 0.894 480 A CB -0.264 18.754 19.000 0.029 0.000 0.963 480 A HN 0.495 nan 8.150 nan 0.000 0.508 481 T N -0.536 114.024 114.554 0.010 0.000 3.004 481 T HA 0.404 4.754 4.350 0.000 0.000 0.243 481 T C 0.993 175.684 174.700 -0.014 0.000 1.020 481 T CA 1.086 63.193 62.100 0.012 0.000 1.145 481 T CB -0.075 68.812 68.868 0.032 0.000 0.876 481 T HN 1.478 nan 8.240 nan 0.000 0.449 482 G N 1.248 110.021 108.800 -0.045 0.000 3.429 482 G HA2 0.155 4.115 3.960 0.000 0.000 0.605 482 G HA3 0.155 4.115 3.960 0.000 0.000 0.605 482 G C 0.182 175.039 174.900 -0.073 0.000 0.973 482 G CA -0.414 44.649 45.100 -0.062 0.000 0.774 482 G HN 0.629 nan 8.290 nan 0.000 0.422 483 G N 2.448 111.179 108.800 -0.116 0.000 2.494 483 G HA2 0.793 4.753 3.960 0.000 0.000 0.270 483 G HA3 0.793 4.753 3.960 0.000 0.000 0.270 483 G C -2.075 172.772 174.900 -0.088 0.000 1.423 483 G CA -0.658 44.371 45.100 -0.119 0.000 1.055 483 G HN 0.680 nan 8.290 nan 0.000 0.536 484 P HA 0.211 nan 4.420 nan 0.000 0.276 484 P C -1.074 176.054 177.300 -0.286 0.000 1.235 484 P CA -0.230 62.764 63.100 -0.177 0.000 0.772 484 P CB 1.125 32.858 31.700 0.054 0.000 0.871 485 D N 3.195 123.311 120.400 -0.475 0.000 2.456 485 D HA 0.120 4.760 4.640 0.000 0.000 0.219 485 D C 1.040 177.106 176.300 -0.391 0.000 1.126 485 D CA -0.125 53.674 54.000 -0.335 0.000 0.890 485 D CB 0.371 41.019 40.800 -0.253 0.000 1.025 485 D HN 0.199 nan 8.370 nan 0.000 0.511 486 L N 2.591 123.694 121.223 -0.199 0.000 2.044 486 L HA -0.112 4.228 4.340 0.000 0.000 0.205 486 L C 2.410 179.265 176.870 -0.025 0.000 1.075 486 L CA 0.505 55.314 54.840 -0.052 0.000 0.747 486 L CB -0.396 41.693 42.059 0.050 0.000 0.903 486 L HN 0.260 nan 8.230 nan 0.000 0.435 487 V N -0.116 119.776 119.914 -0.036 0.000 2.546 487 V HA -0.293 3.827 4.120 0.000 0.000 0.254 487 V C 2.445 178.526 176.094 -0.022 0.000 1.076 487 V CA 1.872 64.161 62.300 -0.019 0.000 1.087 487 V CB -0.693 31.117 31.823 -0.023 0.000 0.674 487 V HN 0.432 nan 8.190 nan 0.000 0.470 488 R N -1.204 119.264 120.500 -0.053 0.000 2.394 488 R HA 0.289 4.630 4.340 0.000 0.000 0.220 488 R C 1.346 177.628 176.300 -0.030 0.000 0.887 488 R CA 0.656 56.731 56.100 -0.043 0.000 1.034 488 R CB 0.926 31.188 30.300 -0.063 0.000 1.179 488 R HN 0.523 nan 8.270 nan 0.000 0.561 489 G N 2.109 110.875 108.800 -0.055 0.000 2.289 489 G HA2 -0.195 3.765 3.960 0.000 0.000 0.280 489 G HA3 -0.195 3.765 3.960 0.000 0.000 0.280 489 G C -0.238 174.678 174.900 0.027 0.000 1.089 489 G CA 0.063 45.210 45.100 0.078 0.000 0.939 489 G HN 0.147 nan 8.290 nan 0.000 0.499 490 I N -0.373 119.999 120.570 -0.330 0.000 2.433 490 I HA 0.714 4.884 4.170 0.000 0.000 0.292 490 I C -0.167 175.627 176.117 -0.538 0.000 1.001 490 I CA -0.918 60.249 61.300 -0.222 0.000 1.119 490 I CB 1.307 39.218 38.000 -0.149 0.000 1.289 490 I HN 0.011 nan 8.210 nan 0.000 0.438 491 F N 4.839 124.798 119.950 0.014 0.000 2.599 491 F HA 0.519 5.047 4.527 0.000 0.000 0.311 491 F C -2.207 173.604 175.800 0.019 0.000 1.076 491 F CA -2.295 55.718 58.000 0.023 0.000 0.937 491 F CB 1.427 40.441 39.000 0.023 0.000 1.282 491 F HN 0.217 nan 8.300 nan 0.000 0.460 492 P HA 0.007 nan 4.420 nan 0.000 0.264 492 P C -0.189 177.177 177.300 0.111 0.000 1.173 492 P CA 0.147 63.321 63.100 0.123 0.000 0.761 492 P CB 0.291 32.069 31.700 0.130 0.000 0.794 493 T N -0.177 114.416 114.554 0.065 0.000 2.902 493 T HA 0.774 5.124 4.350 0.000 0.000 0.280 493 T C -0.329 174.396 174.700 0.043 0.000 0.992 493 T CA -0.580 61.545 62.100 0.041 0.000 1.015 493 T CB 1.332 70.199 68.868 -0.001 0.000 1.044 493 T HN 0.485 nan 8.240 nan 0.000 0.520 494 A N 0.696 123.536 122.820 0.034 0.000 2.602 494 A HA 0.765 5.085 4.320 0.000 0.000 0.290 494 A C -1.322 176.284 177.584 0.037 0.000 1.114 494 A CA -0.818 51.247 52.037 0.046 0.000 0.683 494 A CB 1.636 20.671 19.000 0.058 0.000 1.281 494 A HN 1.009 nan 8.150 nan 0.000 0.416 495 V N 1.364 121.311 119.914 0.055 0.000 2.888 495 V HA 0.523 4.643 4.120 0.000 0.000 0.309 495 V C -1.032 175.107 176.094 0.074 0.000 1.114 495 V CA -0.430 61.901 62.300 0.052 0.000 0.940 495 V CB 1.879 33.735 31.823 0.055 0.000 1.021 495 V HN 0.727 nan 8.190 nan 0.000 0.426 496 I N 5.004 125.612 120.570 0.063 0.000 2.474 496 I HA 0.591 4.761 4.170 0.000 0.000 0.294 496 I C -0.694 175.452 176.117 0.048 0.000 1.005 496 I CA -0.471 60.886 61.300 0.095 0.000 1.113 496 I CB 2.010 40.074 38.000 0.107 0.000 1.289 496 I HN 0.479 nan 8.210 nan 0.000 0.436 497 I N 4.789 125.386 120.570 0.046 0.000 2.466 497 I HA 0.392 4.562 4.170 0.000 0.000 0.289 497 I C -1.017 175.035 176.117 -0.107 0.000 1.026 497 I CA -0.489 60.800 61.300 -0.019 0.000 1.078 497 I CB 2.042 40.070 38.000 0.047 0.000 1.249 497 I HN 0.558 nan 8.210 nan 0.000 0.429 498 D N 4.197 124.438 120.400 -0.266 0.000 2.781 498 D HA 0.510 5.150 4.640 0.000 0.000 0.295 498 D C 0.802 176.575 176.300 -0.879 0.000 1.143 498 D CA -0.639 53.011 54.000 -0.584 0.000 1.076 498 D CB 0.924 41.595 40.800 -0.215 0.000 1.444 498 D HN 0.381 nan 8.370 nan 0.000 0.567 499 A N -0.506 121.773 122.820 -0.901 0.000 2.084 499 A HA -0.185 4.135 4.320 0.000 0.000 0.221 499 A C 1.272 178.846 177.584 -0.017 0.000 1.161 499 A CA 1.811 53.609 52.037 -0.399 0.000 0.653 499 A CB -0.804 18.154 19.000 -0.069 0.000 0.802 499 A HN 0.522 nan 8.150 nan 0.000 0.457 500 D N -1.355 118.981 120.400 -0.106 0.000 2.289 500 D HA 0.342 4.982 4.640 0.000 0.000 0.207 500 D C 1.192 177.390 176.300 -0.170 0.000 0.966 500 D CA 1.430 55.392 54.000 -0.063 0.000 0.868 500 D CB 0.347 41.106 40.800 -0.068 0.000 0.943 500 D HN 0.615 nan 8.370 nan 0.000 0.514 501 G N -0.336 108.270 108.800 -0.325 0.000 2.315 501 G HA2 0.336 4.296 3.960 0.000 0.000 0.296 501 G HA3 0.336 4.296 3.960 0.000 0.000 0.296 501 G C -1.520 173.165 174.900 -0.358 0.000 1.289 501 G CA -0.325 44.398 45.100 -0.628 0.000 0.996 501 G HN 0.298 nan 8.290 nan 0.000 0.487 502 A N -0.902 121.736 122.820 -0.304 0.000 2.304 502 A HA 0.858 5.179 4.320 0.000 0.000 0.323 502 A C -0.381 177.148 177.584 -0.090 0.000 1.195 502 A CA -0.438 51.517 52.037 -0.137 0.000 0.826 502 A CB 1.651 20.600 19.000 -0.085 0.000 1.184 502 A HN 1.805 nan 8.150 nan 0.000 0.496 503 V N 2.513 122.398 119.914 -0.048 0.000 2.760 503 V HA 0.245 4.365 4.120 0.000 0.000 0.309 503 V C -0.994 175.094 176.094 -0.010 0.000 1.077 503 V CA -0.833 61.447 62.300 -0.033 0.000 0.910 503 V CB 2.266 34.068 31.823 -0.035 0.000 1.008 503 V HN 0.979 nan 8.190 nan 0.000 0.424 504 D N 2.481 122.875 120.400 -0.009 0.000 2.401 504 D HA 0.262 4.902 4.640 0.000 0.000 0.254 504 D C -0.095 176.203 176.300 -0.003 0.000 1.192 504 D CA 0.027 54.025 54.000 -0.004 0.000 0.885 504 D CB 1.120 41.916 40.800 -0.008 0.000 1.147 504 D HN 0.278 nan 8.370 nan 0.000 0.478 505 V N 5.017 124.933 119.914 0.004 0.000 2.485 505 V HA 0.136 4.256 4.120 0.000 0.000 0.287 505 V C -1.766 174.322 176.094 -0.008 0.000 1.022 505 V CA -1.261 61.039 62.300 -0.000 0.000 1.067 505 V CB 0.229 32.058 31.823 0.011 0.000 0.967 505 V HN 0.519 nan 8.190 nan 0.000 0.479 506 P HA 0.134 nan 4.420 nan 0.000 0.271 506 P C 0.774 178.051 177.300 -0.039 0.000 1.216 506 P CA -0.363 62.721 63.100 -0.026 0.000 0.776 506 P CB 0.534 32.215 31.700 -0.031 0.000 0.881 507 E N 0.661 120.838 120.200 -0.038 0.000 2.204 507 E HA -0.176 4.175 4.350 0.000 0.000 0.195 507 E C 1.167 177.670 176.600 -0.161 0.000 0.990 507 E CA 1.312 57.673 56.400 -0.065 0.000 0.821 507 E CB -0.695 28.998 29.700 -0.011 0.000 0.750 507 E HN 0.263 nan 8.360 nan 0.000 0.477 508 S N 1.403 117.027 115.700 -0.127 0.000 2.369 508 S HA -0.308 4.162 4.470 0.000 0.000 0.225 508 S C 1.989 176.496 174.600 -0.154 0.000 1.043 508 S CA 1.744 59.858 58.200 -0.143 0.000 1.074 508 S CB -0.479 62.668 63.200 -0.088 0.000 0.962 508 S HN 0.341 nan 8.310 nan 0.000 0.433 509 R N 0.762 121.197 120.500 -0.108 0.000 2.115 509 R HA 0.035 4.375 4.340 0.000 0.000 0.230 509 R C 2.183 178.420 176.300 -0.105 0.000 1.111 509 R CA 1.070 57.115 56.100 -0.092 0.000 0.976 509 R CB -0.316 29.946 30.300 -0.063 0.000 0.870 509 R HN 0.442 nan 8.270 nan 0.000 0.445 510 I N 0.234 120.734 120.570 -0.116 0.000 2.162 510 I HA -0.197 3.974 4.170 0.000 0.000 0.238 510 I C 2.539 178.524 176.117 -0.219 0.000 1.076 510 I CA 1.213 62.453 61.300 -0.101 0.000 1.353 510 I CB -0.439 37.541 38.000 -0.034 0.000 1.063 510 I HN 0.232 nan 8.210 nan 0.000 0.408 511 A N 0.607 123.113 122.820 -0.522 0.000 1.917 511 A HA -0.316 4.004 4.320 0.000 0.000 0.219 511 A C 2.262 179.587 177.584 -0.431 0.000 1.182 511 A CA 2.293 53.706 52.037 -1.039 0.000 0.633 511 A CB -0.863 17.283 19.000 -1.422 0.000 0.819 511 A HN 0.589 nan 8.150 nan 0.000 0.448 512 E N -0.049 119.988 120.200 -0.272 0.000 2.013 512 E HA -0.234 4.117 4.350 0.000 0.000 0.202 512 E C 1.949 178.491 176.600 -0.097 0.000 1.018 512 E CA 1.567 57.880 56.400 -0.145 0.000 0.834 512 E CB -0.440 29.189 29.700 -0.119 0.000 0.770 512 E HN 0.539 nan 8.360 nan 0.000 0.459 513 L N 0.474 121.646 121.223 -0.086 0.000 2.089 513 L HA -0.280 4.061 4.340 0.000 0.000 0.213 513 L C 2.750 179.599 176.870 -0.034 0.000 1.079 513 L CA 1.367 56.175 54.840 -0.053 0.000 0.758 513 L CB -0.564 41.472 42.059 -0.038 0.000 0.891 513 L HN 0.396 nan 8.230 nan 0.000 0.433 514 A N -0.208 122.611 122.820 -0.002 0.000 1.858 514 A HA -0.208 4.112 4.320 0.000 0.000 0.216 514 A C 2.333 179.936 177.584 0.032 0.000 1.190 514 A CA 1.453 53.536 52.037 0.075 0.000 0.617 514 A CB -0.483 18.682 19.000 0.275 0.000 0.827 514 A HN 0.325 nan 8.150 nan 0.000 0.443 515 R N -0.524 119.998 120.500 0.037 0.000 2.096 515 R HA -0.110 4.230 4.340 0.000 0.000 0.235 515 R C 2.465 178.748 176.300 -0.029 0.000 1.127 515 R CA 1.124 57.238 56.100 0.024 0.000 0.968 515 R CB -0.546 29.767 30.300 0.021 0.000 0.861 515 R HN 0.541 nan 8.270 nan 0.000 0.440 516 A N 1.903 124.695 122.820 -0.048 0.000 1.865 516 A HA -0.175 4.146 4.320 0.000 0.000 0.217 516 A C 2.138 179.664 177.584 -0.097 0.000 1.191 516 A CA 1.348 53.348 52.037 -0.062 0.000 0.623 516 A CB -0.454 18.511 19.000 -0.059 0.000 0.826 516 A HN 0.097 nan 8.150 nan 0.000 0.444 517 I N 0.167 120.651 120.570 -0.144 0.000 2.163 517 I HA -0.273 3.897 4.170 0.000 0.000 0.243 517 I C 2.502 178.421 176.117 -0.329 0.000 1.085 517 I CA 1.557 62.699 61.300 -0.263 0.000 1.347 517 I CB -1.408 36.349 38.000 -0.404 0.000 1.044 517 I HN 0.337 nan 8.210 nan 0.000 0.408 518 I N 0.851 121.252 120.570 -0.282 0.000 2.163 518 I HA -0.297 3.874 4.170 0.000 0.000 0.243 518 I C 2.550 178.618 176.117 -0.082 0.000 1.085 518 I CA 1.615 62.814 61.300 -0.169 0.000 1.347 518 I CB -0.511 37.483 38.000 -0.010 0.000 1.044 518 I HN 0.250 nan 8.210 nan 0.000 0.408 519 E N 0.655 120.819 120.200 -0.060 0.000 2.051 519 E HA -0.211 4.140 4.350 0.000 0.000 0.192 519 E C 2.315 178.890 176.600 -0.042 0.000 0.991 519 E CA 1.777 58.155 56.400 -0.036 0.000 0.799 519 E CB -0.135 29.549 29.700 -0.026 0.000 0.748 519 E HN 0.484 nan 8.360 nan 0.000 0.449 520 S N 0.710 116.373 115.700 -0.062 0.000 2.382 520 S HA -0.154 4.316 4.470 0.000 0.000 0.228 520 S C 1.928 176.499 174.600 -0.048 0.000 1.027 520 S CA 0.882 59.050 58.200 -0.054 0.000 0.991 520 S CB -0.102 63.060 63.200 -0.063 0.000 0.823 520 S HN 0.123 nan 8.310 nan 0.000 0.469 521 R N 0.749 121.208 120.500 -0.069 0.000 2.153 521 R HA 0.223 4.563 4.340 0.000 0.000 0.218 521 R C 1.490 177.787 176.300 -0.006 0.000 1.072 521 R CA 0.404 56.481 56.100 -0.038 0.000 0.990 521 R CB -0.340 29.929 30.300 -0.051 0.000 0.889 521 R HN 0.377 nan 8.270 nan 0.000 0.452 522 S N 0.000 115.694 115.700 -0.010 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.204 58.200 0.007 0.000 1.107 522 S CB 0.000 63.204 63.200 0.007 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517