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 3h6i_1_G DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.732 174.700 0.054 0.000 1.109 302 T CA 0.000 62.132 62.100 0.053 0.000 1.349 302 T CB 0.000 68.909 68.868 0.069 0.000 0.612 303 I N 3.175 123.779 120.570 0.057 0.000 2.433 303 I HA 0.719 4.888 4.170 -0.002 0.000 0.292 303 I C 0.222 176.384 176.117 0.076 0.000 1.001 303 I CA -1.133 60.205 61.300 0.063 0.000 1.119 303 I CB 1.510 39.547 38.000 0.062 0.000 1.289 303 I HN 0.619 nan 8.210 nan 0.000 0.438 304 V N 2.219 122.183 119.914 0.085 0.000 2.864 304 V HA 1.054 5.173 4.120 -0.002 0.000 0.314 304 V C -0.439 175.722 176.094 0.112 0.000 1.073 304 V CA -0.649 61.711 62.300 0.099 0.000 0.956 304 V CB 1.841 33.720 31.823 0.094 0.000 1.023 304 V HN 0.957 nan 8.190 nan 0.000 0.435 305 A N 4.435 127.333 122.820 0.130 0.000 2.455 305 A HA 0.949 5.268 4.320 -0.002 0.000 0.300 305 A C -1.141 176.545 177.584 0.169 0.000 1.040 305 A CA -0.554 51.569 52.037 0.143 0.000 0.697 305 A CB 1.637 20.717 19.000 0.132 0.000 1.265 305 A HN 2.225 nan 8.150 nan 0.000 0.407 306 L N -1.085 120.258 121.223 0.199 0.000 2.466 306 L HA 0.767 5.106 4.340 -0.002 0.000 0.258 306 L C -0.751 176.290 176.870 0.285 0.000 0.973 306 L CA -0.781 54.210 54.840 0.252 0.000 0.826 306 L CB 1.624 43.875 42.059 0.320 0.000 1.372 306 L HN 0.483 nan 8.230 nan 0.000 0.409 307 K N 1.867 122.439 120.400 0.286 0.000 2.172 307 K HA 0.598 4.917 4.320 -0.002 0.000 0.276 307 K C -1.393 175.404 176.600 0.328 0.000 1.013 307 K CA -0.486 55.930 56.287 0.214 0.000 0.913 307 K CB 1.217 33.794 32.500 0.128 0.000 1.055 307 K HN 0.732 nan 8.250 nan 0.000 0.461 308 Y N -0.063 120.340 120.300 0.172 0.000 2.602 308 Y HA 0.537 5.086 4.550 -0.002 0.000 0.342 308 Y C -2.863 173.091 175.900 0.089 0.000 1.029 308 Y CA -3.760 54.405 58.100 0.109 0.000 1.080 308 Y CB 0.511 39.019 38.460 0.080 0.000 1.284 308 Y HN 0.396 nan 8.280 nan 0.000 0.485 309 P HA 0.210 nan 4.420 nan 0.000 0.264 309 P C 0.612 177.955 177.300 0.071 0.000 1.236 309 P CA 2.103 65.255 63.100 0.086 0.000 0.811 309 P CB 0.373 32.140 31.700 0.112 0.000 0.840 310 G N 2.245 111.005 108.800 -0.066 0.000 2.253 310 G HA2 0.018 3.977 3.960 -0.002 0.000 0.209 310 G HA3 0.018 3.977 3.960 -0.002 0.000 0.209 310 G C 0.344 175.139 174.900 -0.174 0.000 0.997 310 G CA -0.227 44.865 45.100 -0.013 0.000 0.640 310 G HN 0.885 nan 8.290 nan 0.000 0.496 311 G N -1.864 106.465 108.800 -0.786 0.000 2.529 311 G HA2 0.668 4.627 3.960 -0.002 0.000 0.238 311 G HA3 0.668 4.627 3.960 -0.002 0.000 0.238 311 G C -1.526 172.995 174.900 -0.632 0.000 1.207 311 G CA 0.526 45.256 45.100 -0.617 0.000 0.928 311 G HN 1.585 nan 8.290 nan 0.000 0.495 312 V N -1.031 118.769 119.914 -0.189 0.000 3.120 312 V HA 0.784 4.903 4.120 -0.002 0.000 0.303 312 V C -1.408 174.877 176.094 0.317 0.000 1.238 312 V CA -0.508 61.855 62.300 0.104 0.000 1.008 312 V CB 1.890 33.772 31.823 0.099 0.000 1.064 312 V HN 1.503 nan 8.190 nan 0.000 0.434 313 V N 7.171 127.275 119.914 0.317 0.000 2.709 313 V HA 0.757 4.876 4.120 -0.002 0.000 0.308 313 V C -0.738 175.464 176.094 0.180 0.000 1.062 313 V CA -0.504 61.944 62.300 0.246 0.000 0.901 313 V CB 1.822 33.776 31.823 0.219 0.000 1.003 313 V HN 1.033 nan 8.190 nan 0.000 0.425 314 M N 6.406 126.092 119.600 0.143 0.000 2.326 314 M HA 0.883 5.362 4.480 -0.002 0.000 0.306 314 M C -0.918 175.437 176.300 0.092 0.000 1.054 314 M CA -0.389 54.984 55.300 0.122 0.000 0.922 314 M CB 1.776 34.452 32.600 0.126 0.000 1.632 314 M HN 0.914 nan 8.290 nan 0.000 0.436 315 A N 3.020 125.890 122.820 0.084 0.000 2.475 315 A HA 0.957 5.276 4.320 -0.002 0.000 0.301 315 A C -0.791 176.829 177.584 0.060 0.000 1.059 315 A CA -0.526 51.550 52.037 0.066 0.000 0.710 315 A CB 1.845 20.887 19.000 0.070 0.000 1.288 315 A HN 0.945 nan 8.150 nan 0.000 0.408 316 G N 0.888 109.714 108.800 0.044 0.000 2.612 316 G HA2 0.568 4.528 3.960 -0.002 0.000 0.298 316 G HA3 0.568 4.528 3.960 -0.002 0.000 0.298 316 G C -0.829 174.094 174.900 0.038 0.000 1.336 316 G CA -0.312 44.813 45.100 0.040 0.000 0.953 316 G HN 0.878 nan 8.290 nan 0.000 0.482 317 D N -0.193 120.229 120.400 0.037 0.000 2.414 317 D HA 0.199 4.838 4.640 -0.002 0.000 0.259 317 D C 0.169 176.479 176.300 0.017 0.000 1.269 317 D CA -0.461 53.557 54.000 0.029 0.000 1.028 317 D CB 1.160 41.973 40.800 0.022 0.000 1.093 317 D HN 0.239 nan 8.370 nan 0.000 0.545 318 R N -0.879 119.625 120.500 0.005 0.000 2.535 318 R HA 0.172 4.511 4.340 -0.002 0.000 0.323 318 R C 0.596 176.894 176.300 -0.004 0.000 0.979 318 R CA -0.444 55.656 56.100 -0.000 0.000 1.120 318 R CB -0.028 30.265 30.300 -0.013 0.000 1.306 318 R HN 0.484 nan 8.270 nan 0.000 0.540 319 R N 1.545 122.042 120.500 -0.004 0.000 2.528 319 R HA 0.340 4.680 4.340 -0.002 0.000 0.271 319 R C -0.527 175.775 176.300 0.004 0.000 1.056 319 R CA 0.004 56.100 56.100 -0.007 0.000 1.117 319 R CB 0.934 31.225 30.300 -0.015 0.000 1.085 319 R HN 0.079 nan 8.270 nan 0.000 0.530 320 S N 0.722 116.423 115.700 0.003 0.000 2.548 320 S HA 0.490 4.959 4.470 -0.002 0.000 0.276 320 S C -1.059 173.543 174.600 0.003 0.000 1.129 320 S CA -0.732 57.472 58.200 0.008 0.000 0.931 320 S CB 1.915 65.124 63.200 0.014 0.000 1.068 320 S HN 0.727 nan 8.310 nan 0.000 0.480 321 T N -0.384 114.173 114.554 0.004 0.000 2.900 321 T HA 0.616 4.965 4.350 -0.002 0.000 0.295 321 T C -0.917 173.785 174.700 0.003 0.000 1.044 321 T CA -0.656 61.445 62.100 0.002 0.000 0.995 321 T CB 1.801 70.669 68.868 0.000 0.000 1.072 321 T HN 0.752 nan 8.240 nan 0.000 0.473 322 Q N 1.404 121.205 119.800 0.002 0.000 2.508 322 Q HA 0.502 4.841 4.340 -0.002 0.000 0.247 322 Q C 0.900 176.901 176.000 0.001 0.000 1.047 322 Q CA 0.386 56.190 55.803 0.003 0.000 0.783 322 Q CB -0.129 28.611 28.738 0.003 0.000 1.172 322 Q HN 1.320 nan 8.270 nan 0.000 0.515 323 G N 3.358 112.160 108.800 0.002 0.000 2.543 323 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.286 323 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.286 323 G C 0.553 175.454 174.900 0.001 0.000 1.153 323 G CA 0.281 45.382 45.100 0.002 0.000 0.968 323 G HN 0.594 nan 8.290 nan 0.000 0.544 324 N N 0.961 119.660 118.700 -0.001 0.000 2.422 324 N HA 0.183 4.922 4.740 -0.002 0.000 0.181 324 N C 1.108 176.615 175.510 -0.006 0.000 1.080 324 N CA 0.483 53.531 53.050 -0.004 0.000 0.893 324 N CB -0.065 38.419 38.487 -0.004 0.000 0.973 324 N HN 0.555 nan 8.380 nan 0.000 0.456 325 M N 0.877 120.475 119.600 -0.005 0.000 2.211 325 M HA 0.251 4.730 4.480 -0.002 0.000 0.356 325 M C 0.024 176.320 176.300 -0.006 0.000 1.216 325 M CA -0.159 55.138 55.300 -0.006 0.000 1.134 325 M CB 1.455 34.053 32.600 -0.004 0.000 1.564 325 M HN -0.191 nan 8.290 nan 0.000 0.463 326 I N 2.446 123.010 120.570 -0.010 0.000 2.436 326 I HA -0.006 4.163 4.170 -0.002 0.000 0.289 326 I C 1.053 177.165 176.117 -0.007 0.000 1.083 326 I CA 0.132 61.425 61.300 -0.011 0.000 1.372 326 I CB 0.814 38.804 38.000 -0.017 0.000 1.408 326 I HN 0.849 nan 8.210 nan 0.000 0.516 327 S N 3.431 119.129 115.700 -0.004 0.000 2.512 327 S HA 0.336 4.805 4.470 -0.002 0.000 0.216 327 S C 0.607 175.208 174.600 0.001 0.000 1.006 327 S CA -0.081 58.119 58.200 -0.001 0.000 0.915 327 S CB 0.651 63.853 63.200 0.003 0.000 0.824 327 S HN 0.696 nan 8.310 nan 0.000 0.497 328 G N 0.116 108.915 108.800 -0.001 0.000 2.733 328 G HA2 0.616 4.575 3.960 -0.002 0.000 0.297 328 G HA3 0.616 4.575 3.960 -0.002 0.000 0.297 328 G C -0.391 174.504 174.900 -0.007 0.000 1.422 328 G CA -0.925 44.176 45.100 0.001 0.000 0.942 328 G HN 0.104 nan 8.290 nan 0.000 0.510 329 R N -0.192 120.302 120.500 -0.011 0.000 2.544 329 R HA 0.166 4.505 4.340 -0.002 0.000 0.303 329 R C 0.082 176.368 176.300 -0.024 0.000 0.939 329 R CA 0.249 56.334 56.100 -0.025 0.000 1.102 329 R CB 1.088 31.368 30.300 -0.034 0.000 1.440 329 R HN 0.640 nan 8.270 nan 0.000 0.532 330 D N 0.188 120.584 120.400 -0.007 0.000 2.599 330 D HA 0.041 4.680 4.640 -0.002 0.000 0.249 330 D C -0.112 176.197 176.300 0.015 0.000 1.313 330 D CA -0.159 53.841 54.000 0.000 0.000 0.815 330 D CB 0.430 41.232 40.800 0.005 0.000 1.077 330 D HN -0.220 nan 8.370 nan 0.000 0.492 331 V N 1.542 121.467 119.914 0.019 0.000 2.493 331 V HA 0.014 4.133 4.120 -0.002 0.000 0.292 331 V C 0.831 176.943 176.094 0.030 0.000 1.016 331 V CA 0.060 62.382 62.300 0.037 0.000 1.097 331 V CB 0.278 32.123 31.823 0.037 0.000 0.947 331 V HN 0.193 nan 8.190 nan 0.000 0.479 332 R N 4.541 125.067 120.500 0.044 0.000 2.229 332 R HA 0.334 4.673 4.340 -0.002 0.000 0.328 332 R C 0.619 176.924 176.300 0.008 0.000 1.009 332 R CA -0.395 55.681 56.100 -0.040 0.000 0.864 332 R CB 0.572 30.816 30.300 -0.094 0.000 1.085 332 R HN 0.706 nan 8.270 nan 0.000 0.453 333 K N 2.339 122.717 120.400 -0.037 0.000 2.380 333 K HA 0.165 4.484 4.320 -0.002 0.000 0.198 333 K C -0.367 176.263 176.600 0.050 0.000 1.070 333 K CA 0.067 56.394 56.287 0.066 0.000 1.040 333 K CB 1.293 33.826 32.500 0.055 0.000 0.903 333 K HN 0.256 nan 8.250 nan 0.000 0.549 334 V N 2.019 121.844 119.914 -0.148 0.000 2.384 334 V HA 0.332 4.451 4.120 -0.002 0.000 0.287 334 V C -1.156 174.733 176.094 -0.342 0.000 1.020 334 V CA -0.754 61.488 62.300 -0.096 0.000 0.850 334 V CB 0.585 32.380 31.823 -0.047 0.000 0.987 334 V HN 0.055 nan 8.190 nan 0.000 0.436 335 Y N 3.528 123.891 120.300 0.105 0.000 2.442 335 Y HA 0.569 5.118 4.550 -0.002 0.000 0.344 335 Y C 0.230 176.199 175.900 0.115 0.000 0.976 335 Y CA -0.821 57.340 58.100 0.102 0.000 1.040 335 Y CB 1.890 40.414 38.460 0.107 0.000 1.228 335 Y HN 0.468 nan 8.280 nan 0.000 0.451 336 I N 2.651 123.363 120.570 0.237 0.000 2.533 336 I HA 0.003 4.172 4.170 -0.002 0.000 0.284 336 I C 0.976 177.206 176.117 0.188 0.000 1.109 336 I CA 0.556 61.960 61.300 0.174 0.000 1.412 336 I CB 0.991 39.055 38.000 0.107 0.000 1.396 336 I HN 0.869 nan 8.210 nan 0.000 0.543 337 T N 0.079 114.741 114.554 0.180 0.000 2.990 337 T HA 0.149 4.498 4.350 -0.002 0.000 0.249 337 T C 0.098 174.820 174.700 0.036 0.000 1.039 337 T CA -0.054 62.128 62.100 0.136 0.000 1.036 337 T CB 0.098 69.119 68.868 0.255 0.000 0.994 337 T HN 0.736 nan 8.240 nan 0.000 0.489 338 D N -0.368 120.065 120.400 0.056 0.000 2.851 338 D HA 0.166 4.805 4.640 -0.002 0.000 0.339 338 D C -0.463 175.846 176.300 0.015 0.000 1.347 338 D CA -0.549 53.468 54.000 0.027 0.000 0.888 338 D CB 0.225 41.036 40.800 0.018 0.000 1.431 338 D HN -0.226 nan 8.370 nan 0.000 0.509 339 D N -1.099 119.282 120.400 -0.031 0.000 2.265 339 D HA -0.101 4.538 4.640 -0.002 0.000 0.208 339 D C 0.330 176.347 176.300 -0.473 0.000 0.977 339 D CA 1.393 55.242 54.000 -0.252 0.000 0.871 339 D CB 0.031 40.641 40.800 -0.317 0.000 0.925 339 D HN 0.386 nan 8.370 nan 0.000 0.485 340 Y N -0.736 119.626 120.300 0.103 0.000 2.707 340 Y HA 0.161 4.710 4.550 -0.002 0.000 0.249 340 Y C 0.391 176.413 175.900 0.203 0.000 1.166 340 Y CA -0.403 57.784 58.100 0.145 0.000 1.184 340 Y CB 0.864 39.425 38.460 0.168 0.000 1.240 340 Y HN -0.195 nan 8.280 nan 0.000 0.547 341 T N -1.679 113.043 114.554 0.280 0.000 2.883 341 T HA 0.912 5.261 4.350 -0.002 0.000 0.301 341 T C -0.849 174.003 174.700 0.253 0.000 1.158 341 T CA -0.878 61.409 62.100 0.312 0.000 1.007 341 T CB 2.231 71.322 68.868 0.372 0.000 1.186 341 T HN 0.068 nan 8.240 nan 0.000 0.499 342 A N 1.479 124.464 122.820 0.275 0.000 2.520 342 A HA 0.894 5.213 4.320 -0.002 0.000 0.298 342 A C -0.082 177.663 177.584 0.269 0.000 1.051 342 A CA -0.730 51.457 52.037 0.249 0.000 0.690 342 A CB 1.552 20.665 19.000 0.189 0.000 1.281 342 A HN 1.539 nan 8.150 nan 0.000 0.402 343 T N -0.866 113.858 114.554 0.283 0.000 2.912 343 T HA 0.835 5.185 4.350 -0.002 0.000 0.288 343 T C 0.004 174.836 174.700 0.220 0.000 1.030 343 T CA -0.212 62.041 62.100 0.255 0.000 1.020 343 T CB 1.910 70.961 68.868 0.305 0.000 1.056 343 T HN 1.777 nan 8.240 nan 0.000 0.480 344 G N 1.491 110.382 108.800 0.152 0.000 2.687 344 G HA2 0.657 4.617 3.960 -0.002 0.000 0.301 344 G HA3 0.657 4.617 3.960 -0.002 0.000 0.301 344 G C -1.230 173.703 174.900 0.055 0.000 1.416 344 G CA -0.872 44.298 45.100 0.116 0.000 1.005 344 G HN 0.883 nan 8.290 nan 0.000 0.509 345 I N 1.674 122.273 120.570 0.049 0.000 2.436 345 I HA 0.400 4.569 4.170 -0.002 0.000 0.289 345 I C 0.514 176.635 176.117 0.007 0.000 1.010 345 I CA -1.084 60.202 61.300 -0.024 0.000 1.098 345 I CB 2.384 40.337 38.000 -0.079 0.000 1.266 345 I HN 0.588 nan 8.210 nan 0.000 0.434 346 A N 5.385 128.201 122.820 -0.006 0.000 3.063 346 A HA 0.660 4.979 4.320 -0.002 0.000 0.263 346 A C 0.461 178.046 177.584 0.002 0.000 1.736 346 A CA 0.042 52.085 52.037 0.009 0.000 1.408 346 A CB -0.764 18.244 19.000 0.013 0.000 1.108 346 A HN 0.951 nan 8.150 nan 0.000 0.621 347 G N -0.435 108.371 108.800 0.010 0.000 2.911 347 G HA2 0.585 4.544 3.960 -0.002 0.000 0.299 347 G HA3 0.585 4.544 3.960 -0.002 0.000 0.299 347 G C 0.046 174.962 174.900 0.028 0.000 1.283 347 G CA 0.239 45.345 45.100 0.010 0.000 0.805 347 G HN 0.709 nan 8.290 nan 0.000 0.548 348 T N -1.739 112.832 114.554 0.028 0.000 2.748 348 T HA 0.453 4.802 4.350 -0.002 0.000 0.304 348 T C 1.860 176.596 174.700 0.061 0.000 1.041 348 T CA 0.878 63.001 62.100 0.038 0.000 1.033 348 T CB 1.159 70.045 68.868 0.030 0.000 0.995 348 T HN 1.391 nan 8.240 nan 0.000 0.536 349 A N 1.280 124.140 122.820 0.066 0.000 1.908 349 A HA 0.095 4.414 4.320 -0.002 0.000 0.218 349 A C 2.667 180.305 177.584 0.091 0.000 1.181 349 A CA 2.091 54.187 52.037 0.097 0.000 0.627 349 A CB -1.578 17.471 19.000 0.082 0.000 0.818 349 A HN 1.258 nan 8.150 nan 0.000 0.445 350 A N -0.837 122.017 122.820 0.057 0.000 1.897 350 A HA 0.065 4.384 4.320 -0.002 0.000 0.215 350 A C 2.232 179.843 177.584 0.044 0.000 1.181 350 A CA 1.611 53.670 52.037 0.038 0.000 0.620 350 A CB -0.897 18.119 19.000 0.027 0.000 0.821 350 A HN 0.377 nan 8.150 nan 0.000 0.443 351 V N -0.014 119.932 119.914 0.053 0.000 2.343 351 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 351 V C 3.062 179.217 176.094 0.102 0.000 1.051 351 V CA 1.971 64.310 62.300 0.065 0.000 1.036 351 V CB -1.185 30.659 31.823 0.034 0.000 0.654 351 V HN 0.615 nan 8.190 nan 0.000 0.451 352 A N -0.662 122.223 122.820 0.109 0.000 1.877 352 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 352 A C 2.456 180.122 177.584 0.137 0.000 1.186 352 A CA 2.206 54.350 52.037 0.179 0.000 0.620 352 A CB -0.768 18.381 19.000 0.249 0.000 0.822 352 A HN 0.340 nan 8.150 nan 0.000 0.443 353 V N -0.250 119.658 119.914 -0.010 0.000 2.488 353 V HA -0.116 4.003 4.120 -0.002 0.000 0.246 353 V C 2.367 178.333 176.094 -0.214 0.000 1.046 353 V CA 2.235 64.299 62.300 -0.395 0.000 1.053 353 V CB -0.515 31.086 31.823 -0.371 0.000 0.679 353 V HN 0.531 nan 8.190 nan 0.000 0.458 354 E N -0.349 119.817 120.200 -0.058 0.000 2.077 354 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 354 E C 1.934 178.525 176.600 -0.014 0.000 0.989 354 E CA 1.617 57.998 56.400 -0.032 0.000 0.800 354 E CB -0.435 29.267 29.700 0.003 0.000 0.746 354 E HN 0.700 nan 8.360 nan 0.000 0.452 355 F N 1.435 121.348 119.950 -0.062 0.000 2.075 355 F HA -0.180 4.346 4.527 -0.001 0.000 0.297 355 F C 2.335 178.133 175.800 -0.004 0.000 1.113 355 F CA 1.631 59.606 58.000 -0.041 0.000 1.218 355 F CB -0.355 38.616 39.000 -0.048 0.000 0.984 355 F HN 0.004 nan 8.300 nan 0.000 0.472 356 A N 0.286 123.200 122.820 0.156 0.000 1.917 356 A HA -0.280 4.039 4.320 -0.002 0.000 0.219 356 A C 2.309 179.890 177.584 -0.005 0.000 1.182 356 A CA 2.068 54.177 52.037 0.120 0.000 0.633 356 A CB -0.935 18.100 19.000 0.058 0.000 0.819 356 A HN 0.493 nan 8.150 nan 0.000 0.448 357 R N -1.117 119.320 120.500 -0.106 0.000 2.075 357 R HA -0.095 4.244 4.340 -0.002 0.000 0.232 357 R C 2.046 178.286 176.300 -0.100 0.000 1.126 357 R CA 1.586 57.622 56.100 -0.107 0.000 0.963 357 R CB -0.361 29.864 30.300 -0.124 0.000 0.858 357 R HN 0.431 nan 8.270 nan 0.000 0.435 358 L N -0.034 121.105 121.223 -0.140 0.000 2.056 358 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 358 L C 1.926 178.714 176.870 -0.136 0.000 1.078 358 L CA 1.682 56.424 54.840 -0.164 0.000 0.749 358 L CB -0.850 41.072 42.059 -0.229 0.000 0.901 358 L HN 0.214 nan 8.230 nan 0.000 0.433 359 Y N 0.194 120.299 120.300 -0.324 0.000 2.242 359 Y HA -0.130 4.419 4.550 -0.001 0.000 0.291 359 Y C 2.370 178.206 175.900 -0.106 0.000 1.137 359 Y CA 1.340 59.293 58.100 -0.245 0.000 1.181 359 Y CB -0.604 37.705 38.460 -0.252 0.000 0.989 359 Y HN 0.244 nan 8.280 nan 0.000 0.527 360 A N -1.043 121.701 122.820 -0.126 0.000 1.930 360 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 360 A C 2.380 179.889 177.584 -0.125 0.000 1.175 360 A CA 1.676 53.623 52.037 -0.150 0.000 0.627 360 A CB -1.191 17.783 19.000 -0.044 0.000 0.815 360 A HN 0.284 nan 8.150 nan 0.000 0.443 361 V N -0.028 119.827 119.914 -0.097 0.000 2.343 361 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 361 V C 2.536 178.599 176.094 -0.052 0.000 1.051 361 V CA 2.421 64.681 62.300 -0.066 0.000 1.036 361 V CB -0.646 31.129 31.823 -0.080 0.000 0.654 361 V HN 0.791 nan 8.190 nan 0.000 0.451 362 E N 0.113 120.253 120.200 -0.100 0.000 2.077 362 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 362 E C 2.163 178.749 176.600 -0.024 0.000 0.989 362 E CA 1.408 57.772 56.400 -0.059 0.000 0.800 362 E CB -0.190 29.466 29.700 -0.073 0.000 0.746 362 E HN 0.557 nan 8.360 nan 0.000 0.452 363 L N 0.346 121.461 121.223 -0.181 0.000 2.046 363 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 363 L C 2.673 179.550 176.870 0.012 0.000 1.077 363 L CA 1.643 56.395 54.840 -0.147 0.000 0.747 363 L CB -0.439 41.436 42.059 -0.306 0.000 0.896 363 L HN 0.268 nan 8.230 nan 0.000 0.432 364 E N -0.807 119.397 120.200 0.007 0.000 2.274 364 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 364 E C 2.040 178.690 176.600 0.084 0.000 0.996 364 E CA 0.669 57.095 56.400 0.043 0.000 0.840 364 E CB 0.126 29.838 29.700 0.020 0.000 0.772 364 E HN 0.447 nan 8.360 nan 0.000 0.491 365 H N -1.012 118.062 119.070 0.006 0.000 2.357 365 H HA -0.160 4.395 4.556 -0.002 0.000 0.301 365 H C 1.729 177.076 175.328 0.032 0.000 1.082 365 H CA 2.052 58.105 56.048 0.009 0.000 1.342 365 H CB -0.253 29.512 29.762 0.005 0.000 1.389 365 H HN 0.256 nan 8.280 nan 0.000 0.511 366 Y N 1.139 121.444 120.300 0.009 0.000 2.145 366 Y HA -0.181 4.368 4.550 -0.001 0.000 0.286 366 Y C 2.684 178.546 175.900 -0.063 0.000 1.145 366 Y CA 2.070 60.143 58.100 -0.046 0.000 1.148 366 Y CB -0.193 38.261 38.460 -0.009 0.000 0.981 366 Y HN 0.364 nan 8.280 nan 0.000 0.507 367 E N 0.224 120.507 120.200 0.138 0.000 2.097 367 E HA -0.268 4.082 4.350 -0.002 0.000 0.196 367 E C 1.981 178.544 176.600 -0.062 0.000 1.000 367 E CA 1.708 58.145 56.400 0.061 0.000 0.804 367 E CB -0.059 29.695 29.700 0.090 0.000 0.740 367 E HN 0.510 nan 8.360 nan 0.000 0.454 368 K N -0.082 120.265 120.400 -0.088 0.000 2.155 368 K HA -0.055 4.264 4.320 -0.002 0.000 0.203 368 K C 2.255 178.748 176.600 -0.179 0.000 1.052 368 K CA 0.676 56.896 56.287 -0.112 0.000 0.948 368 K CB 0.053 32.496 32.500 -0.094 0.000 0.728 368 K HN 0.200 nan 8.250 nan 0.000 0.448 369 L N 0.833 121.887 121.223 -0.281 0.000 2.068 369 L HA -0.118 4.221 4.340 -0.002 0.000 0.204 369 L C 1.848 178.532 176.870 -0.309 0.000 1.076 369 L CA 1.017 55.667 54.840 -0.316 0.000 0.753 369 L CB -0.035 41.777 42.059 -0.412 0.000 0.910 369 L HN 0.120 nan 8.230 nan 0.000 0.439 370 E N -0.634 119.309 120.200 -0.429 0.000 2.452 370 E HA 0.109 4.458 4.350 -0.002 0.000 0.197 370 E C 1.526 178.006 176.600 -0.200 0.000 1.022 370 E CA 0.801 56.972 56.400 -0.380 0.000 0.890 370 E CB 0.645 29.939 29.700 -0.678 0.000 0.918 370 E HN 0.440 nan 8.360 nan 0.000 0.496 371 G N 0.839 109.551 108.800 -0.147 0.000 2.199 371 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.254 371 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.254 371 G C 0.178 175.075 174.900 -0.005 0.000 0.982 371 G CA 0.440 45.503 45.100 -0.062 0.000 0.632 371 G HN 0.283 nan 8.290 nan 0.000 0.529 372 V N 0.670 120.599 119.914 0.025 0.000 3.087 372 V HA 0.757 4.877 4.120 -0.002 0.000 0.306 372 V C -2.382 173.837 176.094 0.209 0.000 1.187 372 V CA -1.704 60.659 62.300 0.106 0.000 0.999 372 V CB 2.465 34.346 31.823 0.096 0.000 1.049 372 V HN 0.045 nan 8.190 nan 0.000 0.431 373 P HA 0.362 nan 4.420 nan 0.000 0.274 373 P C -0.586 176.830 177.300 0.192 0.000 1.246 373 P CA -0.234 63.001 63.100 0.224 0.000 0.795 373 P CB 0.500 32.308 31.700 0.180 0.000 1.006 374 L N 0.294 121.510 121.223 -0.010 0.000 2.476 374 L HA 0.163 4.502 4.340 -0.002 0.000 0.264 374 L C 1.363 178.203 176.870 -0.050 0.000 1.224 374 L CA 0.083 54.770 54.840 -0.254 0.000 0.821 374 L CB -0.135 41.645 42.059 -0.466 0.000 1.101 374 L HN 0.485 nan 8.230 nan 0.000 0.488 375 T N -2.127 112.392 114.554 -0.057 0.000 2.788 375 T HA 0.045 4.395 4.350 -0.002 0.000 0.287 375 T C 0.870 175.588 174.700 0.029 0.000 1.007 375 T CA -0.277 61.849 62.100 0.044 0.000 1.005 375 T CB 0.395 69.268 68.868 0.009 0.000 1.012 375 T HN 0.413 nan 8.240 nan 0.000 0.530 376 F N 1.292 121.240 119.950 -0.003 0.000 2.126 376 F HA 0.031 4.557 4.527 -0.002 0.000 0.299 376 F C 2.618 178.376 175.800 -0.070 0.000 1.096 376 F CA 1.624 59.611 58.000 -0.022 0.000 1.255 376 F CB -1.017 37.968 39.000 -0.025 0.000 0.997 376 F HN 0.748 nan 8.300 nan 0.000 0.479 377 A N -0.033 122.720 122.820 -0.111 0.000 1.902 377 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 377 A C 2.498 179.897 177.584 -0.308 0.000 1.181 377 A CA 1.606 53.510 52.037 -0.223 0.000 0.623 377 A CB -1.744 17.203 19.000 -0.089 0.000 0.818 377 A HN 0.472 nan 8.150 nan 0.000 0.443 378 G N -0.436 108.222 108.800 -0.237 0.000 2.422 378 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.218 378 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.218 378 G C 1.646 176.381 174.900 -0.276 0.000 1.140 378 G CA 1.007 45.957 45.100 -0.250 0.000 0.775 378 G HN 0.581 nan 8.290 nan 0.000 0.545 379 K N -0.129 120.083 120.400 -0.314 0.000 2.097 379 K HA 0.081 4.400 4.320 -0.002 0.000 0.205 379 K C 2.373 178.856 176.600 -0.196 0.000 1.050 379 K CA 0.782 56.930 56.287 -0.232 0.000 0.938 379 K CB -0.180 32.158 32.500 -0.269 0.000 0.718 379 K HN 0.328 nan 8.250 nan 0.000 0.442 380 I N 1.318 121.613 120.570 -0.458 0.000 2.252 380 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 380 I C 2.220 178.119 176.117 -0.362 0.000 1.102 380 I CA 0.891 61.922 61.300 -0.448 0.000 1.385 380 I CB -0.345 37.218 38.000 -0.728 0.000 1.064 380 I HN 0.180 nan 8.210 nan 0.000 0.414 381 N N 1.184 119.661 118.700 -0.371 0.000 2.104 381 N HA -0.182 4.557 4.740 -0.002 0.000 0.190 381 N C 1.980 177.428 175.510 -0.104 0.000 1.024 381 N CA 1.461 54.360 53.050 -0.252 0.000 0.853 381 N CB -0.006 38.356 38.487 -0.207 0.000 1.008 381 N HN 0.080 nan 8.380 nan 0.000 0.424 382 R N -0.078 120.382 120.500 -0.067 0.000 2.092 382 R HA -0.067 4.272 4.340 -0.002 0.000 0.231 382 R C 1.959 178.292 176.300 0.055 0.000 1.119 382 R CA 0.513 56.623 56.100 0.017 0.000 0.970 382 R CB -0.967 29.360 30.300 0.045 0.000 0.864 382 R HN 0.319 nan 8.270 nan 0.000 0.440 383 L N 0.835 122.080 121.223 0.036 0.000 2.056 383 L HA -0.040 4.300 4.340 -0.002 0.000 0.207 383 L C 2.255 179.068 176.870 -0.095 0.000 1.078 383 L CA 1.915 56.657 54.840 -0.163 0.000 0.749 383 L CB -0.737 41.133 42.059 -0.316 0.000 0.901 383 L HN 0.113 nan 8.230 nan 0.000 0.433 384 A N -0.359 122.509 122.820 0.080 0.000 1.902 384 A HA -0.197 4.123 4.320 -0.002 0.000 0.217 384 A C 2.286 179.934 177.584 0.107 0.000 1.181 384 A CA 2.113 54.295 52.037 0.241 0.000 0.623 384 A CB -0.888 18.296 19.000 0.307 0.000 0.818 384 A HN 0.506 nan 8.150 nan 0.000 0.443 385 I N -1.047 119.555 120.570 0.053 0.000 2.286 385 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 385 I C 2.709 178.833 176.117 0.011 0.000 1.115 385 I CA 1.790 63.111 61.300 0.036 0.000 1.392 385 I CB -0.191 37.821 38.000 0.021 0.000 1.065 385 I HN 0.485 nan 8.210 nan 0.000 0.418 386 M N 0.207 119.796 119.600 -0.018 0.000 2.156 386 M HA -0.150 4.329 4.480 -0.002 0.000 0.264 386 M C 2.211 178.518 176.300 0.012 0.000 1.067 386 M CA 1.628 56.902 55.300 -0.042 0.000 1.131 386 M CB 0.117 32.637 32.600 -0.133 0.000 1.368 386 M HN 0.012 nan 8.290 nan 0.000 0.416 387 V N 0.655 120.558 119.914 -0.018 0.000 2.307 387 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 387 V C 2.312 178.398 176.094 -0.013 0.000 1.045 387 V CA 1.834 64.094 62.300 -0.068 0.000 1.024 387 V CB -0.825 30.741 31.823 -0.429 0.000 0.651 387 V HN 0.489 nan 8.190 nan 0.000 0.449 388 R N 0.172 120.687 120.500 0.025 0.000 2.148 388 R HA -0.071 4.268 4.340 -0.002 0.000 0.227 388 R C 2.357 178.677 176.300 0.033 0.000 1.103 388 R CA 1.255 57.384 56.100 0.049 0.000 0.983 388 R CB -0.618 29.729 30.300 0.078 0.000 0.874 388 R HN 0.593 nan 8.270 nan 0.000 0.451 389 G N 0.272 109.087 108.800 0.025 0.000 2.484 389 G HA2 -0.196 3.764 3.960 -0.002 0.000 0.218 389 G HA3 -0.196 3.764 3.960 -0.002 0.000 0.218 389 G C 1.068 175.979 174.900 0.018 0.000 1.130 389 G CA 0.348 45.459 45.100 0.017 0.000 0.784 389 G HN 0.252 nan 8.290 nan 0.000 0.543 390 N N -0.198 118.518 118.700 0.027 0.000 2.415 390 N HA 0.146 4.885 4.740 -0.002 0.000 0.176 390 N C 1.898 177.420 175.510 0.020 0.000 1.042 390 N CA 0.167 53.237 53.050 0.033 0.000 0.902 390 N CB 0.058 38.587 38.487 0.071 0.000 0.986 390 N HN 0.225 nan 8.380 nan 0.000 0.447 391 L N -0.704 120.528 121.223 0.016 0.000 2.554 391 L HA 0.339 4.678 4.340 -0.002 0.000 0.226 391 L C 0.587 177.465 176.870 0.014 0.000 1.137 391 L CA -0.111 54.736 54.840 0.012 0.000 0.863 391 L CB -0.065 42.002 42.059 0.013 0.000 0.985 391 L HN 0.073 nan 8.230 nan 0.000 0.451 400 A N 2.054 124.839 122.820 -0.058 0.000 2.306 400 A HA 0.849 5.169 4.320 -0.002 0.000 0.314 400 A C -0.873 176.624 177.584 -0.145 0.000 1.164 400 A CA -0.379 51.613 52.037 -0.074 0.000 0.822 400 A CB 0.703 19.669 19.000 -0.056 0.000 1.130 400 A HN 0.532 nan 8.150 nan 0.000 0.496 401 L N 2.817 123.970 121.223 -0.117 0.000 2.307 401 L HA 0.412 4.751 4.340 -0.002 0.000 0.282 401 L C -2.249 174.524 176.870 -0.162 0.000 1.051 401 L CA -1.868 52.886 54.840 -0.144 0.000 0.804 401 L CB 1.147 43.210 42.059 0.006 0.000 1.197 401 L HN 0.430 nan 8.230 nan 0.000 0.431 402 P HA 0.145 nan 4.420 nan 0.000 0.271 402 P C -1.058 176.304 177.300 0.104 0.000 1.216 402 P CA -0.303 62.655 63.100 -0.237 0.000 0.776 402 P CB 0.774 32.163 31.700 -0.518 0.000 0.881 403 L N 4.427 125.707 121.223 0.095 0.000 2.325 403 L HA 0.538 4.877 4.340 -0.002 0.000 0.281 403 L C -1.281 175.692 176.870 0.172 0.000 1.004 403 L CA -0.733 54.197 54.840 0.150 0.000 0.823 403 L CB 1.164 43.288 42.059 0.109 0.000 1.236 403 L HN 0.170 nan 8.230 nan 0.000 0.415 404 L N 5.259 126.612 121.223 0.217 0.000 2.307 404 L HA 0.934 5.273 4.340 -0.002 0.000 0.284 404 L C -0.655 176.364 176.870 0.248 0.000 1.023 404 L CA -0.048 54.938 54.840 0.243 0.000 0.810 404 L CB 1.553 43.774 42.059 0.270 0.000 1.231 404 L HN 0.755 nan 8.230 nan 0.000 0.423 405 A N 3.242 126.215 122.820 0.255 0.000 2.355 405 A HA 0.962 5.281 4.320 -0.002 0.000 0.317 405 A C -0.301 177.450 177.584 0.279 0.000 1.094 405 A CA 0.144 52.319 52.037 0.229 0.000 0.764 405 A CB 1.351 20.464 19.000 0.189 0.000 1.230 405 A HN 1.032 nan 8.150 nan 0.000 0.448 406 G N -0.651 108.282 108.800 0.222 0.000 2.649 406 G HA2 0.538 4.497 3.960 -0.002 0.000 0.290 406 G HA3 0.538 4.497 3.960 -0.002 0.000 0.290 406 G C -2.173 172.757 174.900 0.051 0.000 1.426 406 G CA -0.410 44.831 45.100 0.235 0.000 0.794 406 G HN 1.037 nan 8.290 nan 0.000 0.483 407 Y N 0.800 121.067 120.300 -0.054 0.000 2.329 407 Y HA 0.509 5.058 4.550 -0.001 0.000 0.328 407 Y C -1.150 174.582 175.900 -0.279 0.000 0.992 407 Y CA -0.920 57.091 58.100 -0.147 0.000 1.151 407 Y CB 2.204 40.696 38.460 0.052 0.000 1.150 407 Y HN 0.484 nan 8.280 nan 0.000 0.450 408 D N 5.610 125.567 120.400 -0.738 0.000 2.365 408 D HA 0.071 4.710 4.640 -0.002 0.000 0.237 408 D C 0.549 176.517 176.300 -0.552 0.000 1.190 408 D CA 0.167 53.850 54.000 -0.529 0.000 0.867 408 D CB 0.952 41.472 40.800 -0.466 0.000 1.050 408 D HN 0.738 nan 8.370 nan 0.000 0.491 409 I N 3.484 123.773 120.570 -0.468 0.000 3.291 409 I HA -0.071 4.099 4.170 -0.002 0.000 0.279 409 I C 0.958 176.807 176.117 -0.447 0.000 1.294 409 I CA 1.026 62.051 61.300 -0.459 0.000 1.428 409 I CB -0.151 37.387 38.000 -0.770 0.000 1.070 409 I HN 0.473 nan 8.210 nan 0.000 0.478 410 H N -0.326 118.657 119.070 -0.144 0.000 2.586 410 H HA 0.494 5.049 4.556 -0.002 0.000 0.273 410 H C 1.022 176.293 175.328 -0.096 0.000 0.997 410 H CA 0.157 56.152 56.048 -0.088 0.000 1.177 410 H CB 0.147 29.879 29.762 -0.051 0.000 1.471 410 H HN 0.276 nan 8.280 nan 0.000 0.538 411 A N 0.847 123.618 122.820 -0.082 0.000 2.407 411 A HA 0.158 4.477 4.320 -0.002 0.000 0.248 411 A C 1.548 179.085 177.584 -0.078 0.000 1.082 411 A CA 0.161 52.136 52.037 -0.103 0.000 0.785 411 A CB 0.329 19.203 19.000 -0.210 0.000 1.020 411 A HN 0.484 nan 8.150 nan 0.000 0.489 412 S N 0.869 116.539 115.700 -0.050 0.000 2.368 412 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 412 S C 0.564 175.141 174.600 -0.038 0.000 1.029 412 S CA 1.297 59.478 58.200 -0.032 0.000 0.988 412 S CB -0.250 62.939 63.200 -0.019 0.000 0.838 412 S HN 0.761 nan 8.310 nan 0.000 0.462 413 D N 3.085 123.450 120.400 -0.058 0.000 2.467 413 D HA 0.328 4.967 4.640 -0.002 0.000 0.220 413 D C -1.525 174.727 176.300 -0.080 0.000 1.103 413 D CA -2.657 51.311 54.000 -0.052 0.000 0.886 413 D CB 1.459 42.231 40.800 -0.046 0.000 1.025 413 D HN 0.063 nan 8.370 nan 0.000 0.514 414 P HA -0.168 nan 4.420 nan 0.000 0.219 414 P C 1.082 178.392 177.300 0.017 0.000 1.146 414 P CA 0.790 63.887 63.100 -0.005 0.000 0.808 414 P CB 0.527 32.281 31.700 0.089 0.000 0.779 415 Q N 0.238 120.040 119.800 0.002 0.000 2.291 415 Q HA -0.038 4.301 4.340 -0.002 0.000 0.205 415 Q C 1.752 177.729 176.000 -0.038 0.000 0.970 415 Q CA 1.649 57.455 55.803 0.005 0.000 0.876 415 Q CB -0.334 28.411 28.738 0.013 0.000 0.935 415 Q HN 0.418 nan 8.270 nan 0.000 0.455 416 S N -1.942 113.711 115.700 -0.079 0.000 2.663 416 S HA 0.418 4.887 4.470 -0.002 0.000 0.243 416 S C 1.375 175.853 174.600 -0.204 0.000 1.009 416 S CA 0.167 58.305 58.200 -0.104 0.000 0.988 416 S CB 0.713 63.873 63.200 -0.067 0.000 0.896 416 S HN 0.212 nan 8.310 nan 0.000 0.502 417 A N 1.423 124.043 122.820 -0.334 0.000 2.168 417 A HA 0.460 4.779 4.320 -0.002 0.000 0.215 417 A C 1.396 178.560 177.584 -0.700 0.000 1.152 417 A CA 0.473 52.132 52.037 -0.630 0.000 0.716 417 A CB -1.057 17.308 19.000 -1.058 0.000 0.794 417 A HN 0.696 nan 8.150 nan 0.000 0.465 418 G N -0.016 108.541 108.800 -0.404 0.000 2.432 418 G HA2 0.439 4.398 3.960 -0.002 0.000 0.239 418 G HA3 0.439 4.398 3.960 -0.002 0.000 0.239 418 G C -0.103 174.652 174.900 -0.241 0.000 1.291 418 G CA -0.387 44.581 45.100 -0.219 0.000 0.863 418 G HN 0.277 nan 8.290 nan 0.000 0.560 419 R N 1.025 121.392 120.500 -0.222 0.000 2.621 419 R HA 0.457 4.797 4.340 -0.002 0.000 0.284 419 R C -1.001 175.304 176.300 0.008 0.000 0.998 419 R CA -0.724 55.258 56.100 -0.197 0.000 0.895 419 R CB 2.194 32.138 30.300 -0.594 0.000 1.195 419 R HN 0.478 nan 8.270 nan 0.000 0.450 420 I N 2.025 122.630 120.570 0.059 0.000 2.466 420 I HA 0.425 4.594 4.170 -0.002 0.000 0.289 420 I C -0.554 175.640 176.117 0.127 0.000 1.026 420 I CA -1.062 60.302 61.300 0.107 0.000 1.078 420 I CB 2.402 40.440 38.000 0.063 0.000 1.249 420 I HN 0.079 nan 8.210 nan 0.000 0.429 421 V N 4.728 124.738 119.914 0.160 0.000 2.531 421 V HA 0.510 4.629 4.120 -0.002 0.000 0.301 421 V C -0.059 176.067 176.094 0.053 0.000 1.034 421 V CA -0.487 61.878 62.300 0.109 0.000 0.865 421 V CB 1.921 33.824 31.823 0.132 0.000 0.995 421 V HN 0.874 nan 8.190 nan 0.000 0.424 422 S N 3.657 119.322 115.700 -0.058 0.000 2.704 422 S HA 0.889 5.358 4.470 -0.002 0.000 0.305 422 S C -1.105 173.300 174.600 -0.326 0.000 1.107 422 S CA -0.663 57.512 58.200 -0.041 0.000 0.993 422 S CB 1.922 65.117 63.200 -0.008 0.000 1.110 422 S HN 0.314 nan 8.310 nan 0.000 0.534 423 F N 1.047 121.016 119.950 0.033 0.000 2.529 423 F HA 0.408 4.934 4.527 -0.001 0.000 0.320 423 F C -0.090 175.708 175.800 -0.003 0.000 1.118 423 F CA -0.784 57.233 58.000 0.029 0.000 0.915 423 F CB 1.739 40.744 39.000 0.009 0.000 1.161 423 F HN 0.739 nan 8.300 nan 0.000 0.445 424 D N 1.370 121.835 120.400 0.108 0.000 2.387 424 D HA 0.438 5.077 4.640 -0.002 0.000 0.251 424 D C 1.123 177.467 176.300 0.074 0.000 1.141 424 D CA -0.417 53.614 54.000 0.053 0.000 0.987 424 D CB 0.724 41.521 40.800 -0.006 0.000 1.116 424 D HN 0.536 nan 8.370 nan 0.000 0.491 425 A N 0.554 123.395 122.820 0.036 0.000 1.958 425 A HA -0.128 4.191 4.320 -0.002 0.000 0.221 425 A C 2.095 179.699 177.584 0.035 0.000 1.178 425 A CA 2.495 54.549 52.037 0.027 0.000 0.642 425 A CB -1.396 17.610 19.000 0.010 0.000 0.816 425 A HN 0.754 nan 8.150 nan 0.000 0.453 426 A N -2.185 120.657 122.820 0.036 0.000 2.235 426 A HA 0.399 4.718 4.320 -0.002 0.000 0.208 426 A C 1.810 179.438 177.584 0.075 0.000 1.172 426 A CA 1.238 53.299 52.037 0.040 0.000 0.786 426 A CB -0.917 18.096 19.000 0.022 0.000 0.804 426 A HN 2.026 nan 8.150 nan 0.000 0.479 427 G N -2.049 106.825 108.800 0.123 0.000 2.131 427 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.223 427 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.223 427 G C 0.531 175.630 174.900 0.333 0.000 0.990 427 G CA 0.099 45.327 45.100 0.213 0.000 0.671 427 G HN 1.373 nan 8.290 nan 0.000 0.521 428 G N 0.348 109.271 108.800 0.204 0.000 2.356 428 G HA2 0.544 4.503 3.960 -0.002 0.000 0.298 428 G HA3 0.544 4.503 3.960 -0.002 0.000 0.298 428 G C 0.684 175.556 174.900 -0.048 0.000 1.145 428 G CA -0.192 44.964 45.100 0.093 0.000 0.850 428 G HN 0.885 nan 8.290 nan 0.000 0.487 429 W N 2.109 123.240 121.300 -0.282 0.000 2.237 429 W HA 0.564 5.223 4.660 -0.000 0.000 0.335 429 W C -0.839 175.447 176.519 -0.388 0.000 1.230 429 W CA -1.078 55.858 57.345 -0.682 0.000 1.253 429 W CB 0.675 29.764 29.460 -0.619 0.000 1.129 429 W HN 0.300 nan 8.180 nan 0.000 0.590 430 N N 2.514 121.108 118.700 -0.178 0.000 2.519 430 N HA 0.308 5.047 4.740 -0.002 0.000 0.291 430 N C -1.490 174.035 175.510 0.025 0.000 1.107 430 N CA -0.557 52.394 53.050 -0.165 0.000 0.904 430 N CB 1.667 40.040 38.487 -0.190 0.000 1.500 430 N HN 0.431 nan 8.380 nan 0.000 0.510 431 I N 2.077 122.713 120.570 0.110 0.000 2.396 431 I HA 0.086 4.255 4.170 -0.002 0.000 0.289 431 I C 0.655 176.785 176.117 0.021 0.000 1.056 431 I CA -0.262 61.123 61.300 0.142 0.000 1.365 431 I CB 0.714 38.851 38.000 0.228 0.000 1.407 431 I HN 0.163 nan 8.210 nan 0.000 0.509 432 E N 6.785 126.985 120.200 0.000 0.000 2.259 432 E HA 0.094 4.444 4.350 -0.002 0.000 0.281 432 E C 0.261 176.819 176.600 -0.070 0.000 1.037 432 E CA 0.053 56.417 56.400 -0.061 0.000 0.854 432 E CB 1.283 30.936 29.700 -0.079 0.000 1.051 432 E HN 0.467 nan 8.360 nan 0.000 0.409 433 E N 1.988 122.130 120.200 -0.096 0.000 2.511 433 E HA 0.019 4.368 4.350 -0.002 0.000 0.209 433 E C 0.373 176.901 176.600 -0.120 0.000 0.986 433 E CA 0.136 56.486 56.400 -0.084 0.000 0.974 433 E CB 0.542 30.206 29.700 -0.061 0.000 1.030 433 E HN 0.511 nan 8.360 nan 0.000 0.490 434 E N 0.117 120.189 120.200 -0.213 0.000 2.489 434 E HA 0.086 4.436 4.350 -0.002 0.000 0.193 434 E C 1.038 177.369 176.600 -0.447 0.000 1.057 434 E CA 0.439 56.654 56.400 -0.309 0.000 0.866 434 E CB 0.476 29.929 29.700 -0.411 0.000 0.916 434 E HN 0.316 nan 8.360 nan 0.000 0.500 435 G N 0.950 109.543 108.800 -0.345 0.000 2.313 435 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.215 435 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.215 435 G C -0.063 174.644 174.900 -0.321 0.000 1.023 435 G CA 0.233 45.134 45.100 -0.332 0.000 0.626 435 G HN 0.325 nan 8.290 nan 0.000 0.503 436 Y N -1.378 118.716 120.300 -0.344 0.000 2.670 436 Y HA 0.887 5.436 4.550 -0.002 0.000 0.334 436 Y C -0.640 175.193 175.900 -0.113 0.000 1.185 436 Y CA -1.116 56.859 58.100 -0.207 0.000 1.053 436 Y CB 1.132 39.431 38.460 -0.268 0.000 1.298 436 Y HN 0.466 nan 8.280 nan 0.000 0.459 437 Q N 1.268 121.148 119.800 0.133 0.000 2.522 437 Q HA 0.858 5.197 4.340 -0.002 0.000 0.285 437 Q C -2.101 173.976 176.000 0.128 0.000 0.982 437 Q CA -0.232 55.620 55.803 0.082 0.000 0.805 437 Q CB 2.535 31.278 28.738 0.008 0.000 1.457 437 Q HN 1.342 nan 8.270 nan 0.000 0.394 438 A N 0.854 123.732 122.820 0.097 0.000 2.572 438 A HA 0.861 5.180 4.320 -0.002 0.000 0.295 438 A C -1.333 176.285 177.584 0.056 0.000 1.072 438 A CA -0.025 52.063 52.037 0.084 0.000 0.691 438 A CB 1.368 20.422 19.000 0.089 0.000 1.291 438 A HN 1.271 nan 8.150 nan 0.000 0.404 439 V N -1.106 118.839 119.914 0.052 0.000 2.962 439 V HA 1.039 5.158 4.120 -0.002 0.000 0.313 439 V C 0.269 176.382 176.094 0.033 0.000 1.099 439 V CA 0.126 62.448 62.300 0.037 0.000 0.971 439 V CB 0.953 32.798 31.823 0.037 0.000 1.028 439 V HN 2.902 nan 8.190 nan 0.000 0.430 440 G N 2.403 111.216 108.800 0.022 0.000 2.422 440 G HA2 0.104 4.063 3.960 -0.002 0.000 0.607 440 G HA3 0.104 4.063 3.960 -0.002 0.000 0.607 440 G C 0.508 175.423 174.900 0.025 0.000 1.270 440 G CA 0.352 45.466 45.100 0.023 0.000 0.992 440 G HN 2.236 nan 8.290 nan 0.000 0.499 441 S N -1.211 114.510 115.700 0.036 0.000 2.447 441 S HA 0.229 4.698 4.470 -0.002 0.000 0.233 441 S C 1.995 176.653 174.600 0.096 0.000 1.006 441 S CA 1.830 60.060 58.200 0.050 0.000 0.957 441 S CB 0.147 63.379 63.200 0.053 0.000 0.773 441 S HN 2.119 nan 8.310 nan 0.000 0.507 442 G N 1.153 110.025 108.800 0.119 0.000 3.393 442 G HA2 0.236 4.196 3.960 -0.002 0.000 0.255 442 G HA3 0.236 4.196 3.960 -0.002 0.000 0.255 442 G C 1.227 176.216 174.900 0.147 0.000 1.097 442 G CA 0.339 45.579 45.100 0.234 0.000 0.780 442 G HN 0.611 nan 8.290 nan 0.000 0.540 443 S N 0.681 116.410 115.700 0.048 0.000 2.383 443 S HA -0.124 4.345 4.470 -0.002 0.000 0.229 443 S C 2.179 176.762 174.600 -0.028 0.000 1.030 443 S CA 0.843 59.056 58.200 0.022 0.000 1.002 443 S CB -0.238 62.967 63.200 0.009 0.000 0.829 443 S HN 0.064 nan 8.310 nan 0.000 0.467 444 L N 0.420 121.543 121.223 -0.166 0.000 2.093 444 L HA 0.197 4.536 4.340 -0.002 0.000 0.208 444 L C 2.358 179.097 176.870 -0.217 0.000 1.085 444 L CA 1.229 55.917 54.840 -0.253 0.000 0.755 444 L CB -1.881 39.932 42.059 -0.409 0.000 0.904 444 L HN 0.282 nan 8.230 nan 0.000 0.435 445 F N -0.010 119.950 119.950 0.017 0.000 2.186 445 F HA -0.093 4.433 4.527 -0.001 0.000 0.299 445 F C 2.493 178.301 175.800 0.013 0.000 1.090 445 F CA 0.941 58.949 58.000 0.013 0.000 1.307 445 F CB -1.249 37.753 39.000 0.004 0.000 1.019 445 F HN 0.052 nan 8.300 nan 0.000 0.489 446 A N 0.026 122.959 122.820 0.188 0.000 1.898 446 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 446 A C 2.248 179.861 177.584 0.049 0.000 1.181 446 A CA 1.449 53.551 52.037 0.110 0.000 0.620 446 A CB -0.569 18.491 19.000 0.100 0.000 0.819 446 A HN 0.302 nan 8.150 nan 0.000 0.442 447 K N -0.161 120.276 120.400 0.061 0.000 2.148 447 K HA -0.027 4.292 4.320 -0.002 0.000 0.204 447 K C 2.180 178.804 176.600 0.041 0.000 1.050 447 K CA 1.337 57.676 56.287 0.087 0.000 0.942 447 K CB -0.099 32.499 32.500 0.163 0.000 0.724 447 K HN 0.414 nan 8.250 nan 0.000 0.446 448 S N 0.317 116.044 115.700 0.046 0.000 2.428 448 S HA -0.091 4.378 4.470 -0.002 0.000 0.230 448 S C 1.935 176.551 174.600 0.026 0.000 1.014 448 S CA 1.022 59.251 58.200 0.048 0.000 0.957 448 S CB 0.016 63.254 63.200 0.064 0.000 0.784 448 S HN 0.298 nan 8.310 nan 0.000 0.499 449 S N 1.559 117.273 115.700 0.023 0.000 2.357 449 S HA 0.041 4.510 4.470 -0.002 0.000 0.221 449 S C 1.922 176.478 174.600 -0.073 0.000 1.031 449 S CA 0.841 59.047 58.200 0.010 0.000 0.982 449 S CB -0.318 62.910 63.200 0.046 0.000 0.853 449 S HN 0.418 nan 8.310 nan 0.000 0.458 450 M N 1.081 120.562 119.600 -0.199 0.000 2.213 450 M HA -0.101 4.378 4.480 -0.002 0.000 0.263 450 M C 2.348 178.349 176.300 -0.499 0.000 1.062 450 M CA 1.466 56.498 55.300 -0.446 0.000 1.105 450 M CB -0.355 31.723 32.600 -0.870 0.000 1.385 450 M HN 0.348 nan 8.290 nan 0.000 0.417 451 K N 0.582 120.781 120.400 -0.335 0.000 2.063 451 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 451 K C 1.833 178.457 176.600 0.039 0.000 1.048 451 K CA 1.281 57.553 56.287 -0.025 0.000 0.928 451 K CB 0.129 32.687 32.500 0.097 0.000 0.713 451 K HN 0.135 nan 8.250 nan 0.000 0.442 452 K N 0.320 120.727 120.400 0.012 0.000 2.296 452 K HA -0.011 4.308 4.320 -0.002 0.000 0.200 452 K C 1.848 178.467 176.600 0.031 0.000 1.048 452 K CA 0.726 57.032 56.287 0.032 0.000 0.966 452 K CB 0.225 32.741 32.500 0.027 0.000 0.754 452 K HN 0.276 nan 8.250 nan 0.000 0.466 453 L N -0.926 120.307 121.223 0.015 0.000 2.616 453 L HA 0.083 4.422 4.340 -0.002 0.000 0.229 453 L C 1.875 178.778 176.870 0.055 0.000 1.110 453 L CA -0.064 54.789 54.840 0.021 0.000 0.884 453 L CB -0.180 41.881 42.059 0.004 0.000 1.115 453 L HN -0.032 nan 8.230 nan 0.000 0.481 454 Y N 1.631 121.895 120.300 -0.060 0.000 2.333 454 Y HA -0.260 4.289 4.550 -0.002 0.000 0.290 454 Y C 2.772 178.696 175.900 0.040 0.000 1.144 454 Y CA 1.232 59.328 58.100 -0.007 0.000 1.228 454 Y CB -0.127 38.357 38.460 0.041 0.000 0.985 454 Y HN 0.274 nan 8.280 nan 0.000 0.542 455 S N -0.908 114.773 115.700 -0.032 0.000 2.474 455 S HA -0.209 4.261 4.470 -0.002 0.000 0.235 455 S C 1.571 176.101 174.600 -0.116 0.000 0.997 455 S CA 1.184 59.332 58.200 -0.086 0.000 0.949 455 S CB -0.451 62.746 63.200 -0.005 0.000 0.766 455 S HN 0.657 nan 8.310 nan 0.000 0.517 456 Q N 0.586 120.328 119.800 -0.097 0.000 2.451 456 Q HA 0.201 4.540 4.340 -0.002 0.000 0.206 456 Q C -0.330 175.608 176.000 -0.104 0.000 0.947 456 Q CA 0.145 55.901 55.803 -0.078 0.000 0.937 456 Q CB 0.141 28.852 28.738 -0.046 0.000 1.025 456 Q HN 0.399 nan 8.270 nan 0.000 0.511 457 V N 2.183 121.986 119.914 -0.186 0.000 2.387 457 V HA 0.011 4.130 4.120 -0.002 0.000 0.260 457 V C 1.074 177.094 176.094 -0.124 0.000 1.054 457 V CA 0.732 62.936 62.300 -0.159 0.000 0.967 457 V CB 0.660 32.356 31.823 -0.212 0.000 1.036 457 V HN 0.354 nan 8.190 nan 0.000 0.481 458 T N -0.274 114.245 114.554 -0.057 0.000 2.975 458 T HA 0.303 4.652 4.350 -0.002 0.000 0.257 458 T C 0.121 174.837 174.700 0.025 0.000 1.003 458 T CA 0.340 62.427 62.100 -0.022 0.000 0.932 458 T CB 0.229 69.080 68.868 -0.029 0.000 1.087 458 T HN 0.722 nan 8.240 nan 0.000 0.512 459 D N -1.240 119.165 120.400 0.007 0.000 2.865 459 D HA 0.435 5.075 4.640 -0.002 0.000 0.343 459 D C 1.315 177.422 176.300 -0.320 0.000 1.372 459 D CA -0.320 53.673 54.000 -0.012 0.000 0.862 459 D CB 0.127 40.904 40.800 -0.038 0.000 1.425 459 D HN -0.073 nan 8.370 nan 0.000 0.501 460 G N -0.686 107.716 108.800 -0.663 0.000 2.442 460 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.219 460 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.219 460 G C 1.027 175.626 174.900 -0.502 0.000 1.141 460 G CA 1.495 45.947 45.100 -1.081 0.000 0.763 460 G HN 0.618 nan 8.290 nan 0.000 0.554 461 D N 0.260 120.492 120.400 -0.281 0.000 2.123 461 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 461 D C 2.826 179.046 176.300 -0.134 0.000 0.976 461 D CA 1.547 55.444 54.000 -0.172 0.000 0.831 461 D CB 0.010 40.739 40.800 -0.118 0.000 0.974 461 D HN 0.360 nan 8.370 nan 0.000 0.469 462 S N -0.880 114.747 115.700 -0.121 0.000 2.402 462 S HA -0.018 4.451 4.470 -0.002 0.000 0.229 462 S C 2.245 176.808 174.600 -0.061 0.000 1.021 462 S CA 0.854 59.006 58.200 -0.080 0.000 0.974 462 S CB -0.747 62.412 63.200 -0.068 0.000 0.800 462 S HN 0.296 nan 8.310 nan 0.000 0.484 463 G N 1.828 110.575 108.800 -0.089 0.000 2.408 463 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.217 463 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.217 463 G C 1.352 176.258 174.900 0.008 0.000 1.150 463 G CA 0.915 46.013 45.100 -0.004 0.000 0.776 463 G HN 0.475 nan 8.290 nan 0.000 0.542 464 L N 0.422 121.608 121.223 -0.061 0.000 2.109 464 L HA 0.204 4.543 4.340 -0.002 0.000 0.207 464 L C 2.637 179.498 176.870 -0.014 0.000 1.086 464 L CA 1.761 56.583 54.840 -0.031 0.000 0.760 464 L CB -0.468 41.552 42.059 -0.066 0.000 0.910 464 L HN 0.214 nan 8.230 nan 0.000 0.437 465 R N -1.000 119.481 120.500 -0.032 0.000 2.066 465 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 465 R C 2.044 178.342 176.300 -0.003 0.000 1.131 465 R CA 1.798 57.882 56.100 -0.027 0.000 0.955 465 R CB -0.293 29.982 30.300 -0.043 0.000 0.851 465 R HN 0.335 nan 8.270 nan 0.000 0.432 466 V N 1.206 121.126 119.914 0.011 0.000 2.407 466 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 466 V C 2.476 178.597 176.094 0.046 0.000 1.055 466 V CA 1.853 64.171 62.300 0.030 0.000 1.049 466 V CB -0.610 31.245 31.823 0.053 0.000 0.662 466 V HN 0.535 nan 8.190 nan 0.000 0.455 467 A N -0.365 122.491 122.820 0.061 0.000 1.898 467 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 467 A C 2.376 180.003 177.584 0.072 0.000 1.181 467 A CA 1.961 54.042 52.037 0.073 0.000 0.620 467 A CB -0.560 18.492 19.000 0.085 0.000 0.819 467 A HN 0.337 nan 8.150 nan 0.000 0.442 468 V N -0.143 119.809 119.914 0.062 0.000 2.379 468 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 468 V C 2.483 178.641 176.094 0.108 0.000 1.044 468 V CA 2.189 64.537 62.300 0.081 0.000 1.036 468 V CB -0.597 31.258 31.823 0.054 0.000 0.664 468 V HN 0.775 nan 8.190 nan 0.000 0.453 469 E N 0.180 120.422 120.200 0.070 0.000 2.150 469 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 469 E C 2.202 178.880 176.600 0.131 0.000 0.985 469 E CA 1.124 57.575 56.400 0.085 0.000 0.814 469 E CB -0.167 29.543 29.700 0.017 0.000 0.752 469 E HN 0.573 nan 8.360 nan 0.000 0.466 470 A N 0.948 123.821 122.820 0.089 0.000 1.902 470 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 470 A C 2.155 179.803 177.584 0.106 0.000 1.181 470 A CA 1.045 53.129 52.037 0.079 0.000 0.623 470 A CB -0.626 18.399 19.000 0.042 0.000 0.818 470 A HN 0.310 nan 8.150 nan 0.000 0.443 471 L N -2.215 119.075 121.223 0.111 0.000 2.131 471 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 471 L C 2.567 179.499 176.870 0.103 0.000 1.092 471 L CA 1.622 56.523 54.840 0.102 0.000 0.759 471 L CB -0.554 41.566 42.059 0.101 0.000 0.903 471 L HN 0.607 nan 8.230 nan 0.000 0.435 472 Y N 0.937 121.256 120.300 0.032 0.000 2.200 472 Y HA -0.277 4.272 4.550 -0.002 0.000 0.290 472 Y C 2.374 178.276 175.900 0.003 0.000 1.137 472 Y CA 1.708 59.820 58.100 0.020 0.000 1.163 472 Y CB -0.070 38.404 38.460 0.023 0.000 0.988 472 Y HN 0.193 nan 8.280 nan 0.000 0.518 473 D N -0.088 120.395 120.400 0.140 0.000 2.178 473 D HA -0.149 4.490 4.640 -0.002 0.000 0.202 473 D C 2.206 178.485 176.300 -0.035 0.000 0.974 473 D CA 1.230 55.262 54.000 0.053 0.000 0.841 473 D CB -0.300 40.568 40.800 0.113 0.000 0.953 473 D HN 0.498 nan 8.370 nan 0.000 0.478 474 A N 1.180 124.016 122.820 0.028 0.000 1.873 474 A HA -0.040 4.279 4.320 -0.002 0.000 0.215 474 A C 2.325 179.865 177.584 -0.074 0.000 1.186 474 A CA 2.029 54.105 52.037 0.064 0.000 0.616 474 A CB -0.576 18.491 19.000 0.111 0.000 0.823 474 A HN 0.231 nan 8.150 nan 0.000 0.442 475 A N -0.486 122.258 122.820 -0.127 0.000 1.969 475 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 475 A C 1.805 179.226 177.584 -0.271 0.000 1.169 475 A CA 1.943 53.868 52.037 -0.187 0.000 0.635 475 A CB -0.551 18.327 19.000 -0.203 0.000 0.810 475 A HN 0.474 nan 8.150 nan 0.000 0.445 476 D N -0.348 119.844 120.400 -0.347 0.000 2.219 476 D HA -0.097 4.542 4.640 -0.002 0.000 0.205 476 D C 0.852 176.954 176.300 -0.329 0.000 0.970 476 D CA 1.291 55.091 54.000 -0.333 0.000 0.851 476 D CB 0.010 40.632 40.800 -0.296 0.000 0.943 476 D HN 0.402 nan 8.370 nan 0.000 0.488 477 D N -0.997 119.118 120.400 -0.475 0.000 2.449 477 D HA 0.047 4.686 4.640 -0.002 0.000 0.210 477 D C -0.404 175.521 176.300 -0.625 0.000 1.094 477 D CA 0.048 53.595 54.000 -0.754 0.000 0.846 477 D CB 0.624 40.499 40.800 -1.542 0.000 1.003 477 D HN 0.169 nan 8.370 nan 0.000 0.504 478 D N 0.075 120.271 120.400 -0.341 0.000 2.505 478 D HA 0.065 4.704 4.640 -0.002 0.000 0.250 478 D C 1.161 177.421 176.300 -0.066 0.000 1.164 478 D CA -0.432 53.520 54.000 -0.079 0.000 0.870 478 D CB 1.504 42.378 40.800 0.123 0.000 1.160 478 D HN -0.189 nan 8.370 nan 0.000 0.549 479 S N 2.538 118.208 115.700 -0.049 0.000 2.500 479 S HA -0.099 4.370 4.470 -0.002 0.000 0.239 479 S C 1.664 176.248 174.600 -0.026 0.000 0.989 479 S CA 0.732 58.905 58.200 -0.046 0.000 0.951 479 S CB -0.092 63.087 63.200 -0.036 0.000 0.759 479 S HN 0.438 nan 8.310 nan 0.000 0.523 480 A N 0.518 123.335 122.820 -0.004 0.000 2.238 480 A HA 0.353 4.673 4.320 -0.002 0.000 0.210 480 A C 0.952 178.537 177.584 0.003 0.000 1.179 480 A CA 0.203 52.242 52.037 0.004 0.000 0.827 480 A CB -0.174 18.838 19.000 0.019 0.000 0.856 480 A HN 0.454 nan 8.150 nan 0.000 0.488 481 T N 0.521 115.073 114.554 -0.005 0.000 2.829 481 T HA 0.513 4.862 4.350 -0.002 0.000 0.282 481 T C 0.331 175.009 174.700 -0.037 0.000 0.990 481 T CA 0.015 62.111 62.100 -0.007 0.000 1.028 481 T CB 1.533 70.407 68.868 0.010 0.000 0.951 481 T HN 0.304 nan 8.240 nan 0.000 0.460 482 G N 1.688 110.469 108.800 -0.031 0.000 2.333 482 G HA2 0.526 4.485 3.960 -0.002 0.000 0.290 482 G HA3 0.526 4.485 3.960 -0.002 0.000 0.290 482 G C 0.526 175.388 174.900 -0.063 0.000 1.150 482 G CA -0.612 44.458 45.100 -0.051 0.000 0.895 482 G HN 0.874 nan 8.290 nan 0.000 0.444 483 G N 2.219 110.959 108.800 -0.100 0.000 2.651 483 G HA2 0.487 4.446 3.960 -0.002 0.000 0.260 483 G HA3 0.487 4.446 3.960 -0.002 0.000 0.260 483 G C -2.346 172.518 174.900 -0.060 0.000 1.216 483 G CA -0.923 44.111 45.100 -0.110 0.000 0.913 483 G HN 0.503 nan 8.290 nan 0.000 0.535 484 P HA 0.125 nan 4.420 nan 0.000 0.267 484 P C -0.815 176.374 177.300 -0.184 0.000 1.205 484 P CA 0.099 63.166 63.100 -0.055 0.000 0.765 484 P CB 0.842 32.682 31.700 0.234 0.000 0.828 485 D N 3.292 123.447 120.400 -0.408 0.000 2.454 485 D HA 0.120 4.759 4.640 -0.002 0.000 0.225 485 D C 0.915 177.007 176.300 -0.346 0.000 1.081 485 D CA -0.240 53.588 54.000 -0.286 0.000 0.864 485 D CB 0.474 41.137 40.800 -0.228 0.000 1.040 485 D HN 0.189 nan 8.370 nan 0.000 0.517 486 L N 2.664 123.793 121.223 -0.157 0.000 2.217 486 L HA -0.071 4.268 4.340 -0.002 0.000 0.211 486 L C 2.186 179.042 176.870 -0.024 0.000 1.107 486 L CA 0.360 55.179 54.840 -0.034 0.000 0.783 486 L CB -0.073 42.021 42.059 0.058 0.000 0.919 486 L HN 0.306 nan 8.230 nan 0.000 0.442 487 V N 0.025 119.911 119.914 -0.046 0.000 2.379 487 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 487 V C 2.312 178.384 176.094 -0.036 0.000 1.044 487 V CA 1.682 63.965 62.300 -0.028 0.000 1.036 487 V CB -0.457 31.349 31.823 -0.028 0.000 0.664 487 V HN 0.437 nan 8.190 nan 0.000 0.453 488 R N -0.370 120.086 120.500 -0.074 0.000 2.312 488 R HA 0.292 4.631 4.340 -0.002 0.000 0.205 488 R C 1.444 177.703 176.300 -0.068 0.000 0.904 488 R CA 0.619 56.679 56.100 -0.065 0.000 1.052 488 R CB 0.445 30.700 30.300 -0.075 0.000 1.014 488 R HN 0.532 nan 8.270 nan 0.000 0.503 489 G N 2.076 110.809 108.800 -0.111 0.000 2.225 489 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.264 489 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.264 489 G C -0.050 174.747 174.900 -0.172 0.000 1.060 489 G CA -0.036 45.042 45.100 -0.036 0.000 0.833 489 G HN 0.234 nan 8.290 nan 0.000 0.498 490 I N -0.393 119.874 120.570 -0.505 0.000 2.378 490 I HA 0.703 4.872 4.170 -0.002 0.000 0.291 490 I C -0.011 175.665 176.117 -0.736 0.000 0.992 490 I CA -0.900 60.177 61.300 -0.373 0.000 1.154 490 I CB 1.129 39.010 38.000 -0.200 0.000 1.315 490 I HN -0.001 nan 8.210 nan 0.000 0.448 491 F N 5.365 125.322 119.950 0.012 0.000 2.620 491 F HA 0.547 5.073 4.527 -0.002 0.000 0.320 491 F C -2.326 173.482 175.800 0.013 0.000 1.069 491 F CA -2.404 55.607 58.000 0.018 0.000 0.953 491 F CB 1.209 40.219 39.000 0.016 0.000 1.322 491 F HN 0.176 nan 8.300 nan 0.000 0.479 492 P HA 0.098 nan 4.420 nan 0.000 0.267 492 P C -0.487 176.874 177.300 0.101 0.000 1.200 492 P CA -0.012 63.160 63.100 0.120 0.000 0.772 492 P CB 0.456 32.230 31.700 0.123 0.000 0.855 493 T N -0.382 114.202 114.554 0.049 0.000 2.902 493 T HA 0.795 5.144 4.350 -0.002 0.000 0.280 493 T C -0.424 174.287 174.700 0.018 0.000 0.992 493 T CA -0.728 61.383 62.100 0.019 0.000 1.015 493 T CB 1.321 70.166 68.868 -0.038 0.000 1.044 493 T HN 0.459 nan 8.240 nan 0.000 0.520 494 A N 0.676 123.501 122.820 0.009 0.000 2.594 494 A HA 0.669 4.988 4.320 -0.002 0.000 0.296 494 A C -1.260 176.337 177.584 0.022 0.000 1.061 494 A CA -0.798 51.253 52.037 0.024 0.000 0.689 494 A CB 1.535 20.556 19.000 0.034 0.000 1.280 494 A HN 0.896 nan 8.150 nan 0.000 0.406 495 V N 1.944 121.885 119.914 0.045 0.000 2.735 495 V HA 0.678 4.797 4.120 -0.002 0.000 0.310 495 V C -0.662 175.485 176.094 0.088 0.000 1.061 495 V CA -0.467 61.866 62.300 0.056 0.000 0.913 495 V CB 1.941 33.804 31.823 0.066 0.000 1.005 495 V HN 0.841 nan 8.190 nan 0.000 0.428 496 I N 4.807 125.429 120.570 0.086 0.000 2.533 496 I HA 0.616 4.785 4.170 -0.002 0.000 0.290 496 I C -1.352 174.836 176.117 0.119 0.000 1.056 496 I CA -0.522 60.858 61.300 0.133 0.000 1.057 496 I CB 1.454 39.515 38.000 0.102 0.000 1.240 496 I HN 0.555 nan 8.210 nan 0.000 0.423 497 I N 6.818 127.485 120.570 0.161 0.000 2.498 497 I HA 0.507 4.676 4.170 -0.002 0.000 0.290 497 I C -1.240 174.897 176.117 0.033 0.000 1.032 497 I CA -0.498 60.861 61.300 0.099 0.000 1.073 497 I CB 1.775 39.873 38.000 0.163 0.000 1.251 497 I HN 0.521 nan 8.210 nan 0.000 0.426 498 D N 4.488 124.790 120.400 -0.163 0.000 2.867 498 D HA 0.432 5.071 4.640 -0.002 0.000 0.308 498 D C 0.761 176.523 176.300 -0.897 0.000 1.202 498 D CA -0.521 53.159 54.000 -0.533 0.000 1.035 498 D CB 0.829 41.531 40.800 -0.164 0.000 1.427 498 D HN 0.380 nan 8.370 nan 0.000 0.570 499 A N -0.616 121.643 122.820 -0.937 0.000 2.076 499 A HA -0.141 4.178 4.320 -0.002 0.000 0.220 499 A C 1.144 178.711 177.584 -0.030 0.000 1.160 499 A CA 1.684 53.444 52.037 -0.462 0.000 0.653 499 A CB -0.725 18.183 19.000 -0.155 0.000 0.801 499 A HN 0.504 nan 8.150 nan 0.000 0.455 500 D N -1.028 119.325 120.400 -0.078 0.000 2.339 500 D HA 0.363 5.002 4.640 -0.002 0.000 0.217 500 D C 1.085 177.305 176.300 -0.134 0.000 1.050 500 D CA 1.249 55.224 54.000 -0.041 0.000 0.856 500 D CB 0.299 41.071 40.800 -0.047 0.000 0.922 500 D HN 0.608 nan 8.370 nan 0.000 0.518 501 G N 0.434 109.097 108.800 -0.228 0.000 2.498 501 G HA2 0.146 4.105 3.960 -0.002 0.000 0.651 501 G HA3 0.146 4.105 3.960 -0.002 0.000 0.651 501 G C -0.868 173.880 174.900 -0.253 0.000 1.284 501 G CA -0.482 44.301 45.100 -0.527 0.000 0.950 501 G HN 0.326 nan 8.290 nan 0.000 0.511 502 A N -0.668 122.013 122.820 -0.232 0.000 2.301 502 A HA 0.891 5.210 4.320 -0.002 0.000 0.298 502 A C 0.506 178.058 177.584 -0.053 0.000 1.185 502 A CA 0.316 52.309 52.037 -0.073 0.000 0.830 502 A CB 0.717 19.706 19.000 -0.019 0.000 1.112 502 A HN 2.348 nan 8.150 nan 0.000 0.508 503 V N 0.097 120.002 119.914 -0.016 0.000 2.789 503 V HA 0.517 4.636 4.120 -0.002 0.000 0.311 503 V C -0.799 175.298 176.094 0.006 0.000 1.073 503 V CA -1.193 61.100 62.300 -0.011 0.000 0.921 503 V CB 1.926 33.737 31.823 -0.020 0.000 1.009 503 V HN 0.737 nan 8.190 nan 0.000 0.426 504 D N 2.331 122.733 120.400 0.004 0.000 2.390 504 D HA 0.313 4.952 4.640 -0.002 0.000 0.249 504 D C 0.011 176.310 176.300 -0.001 0.000 1.144 504 D CA 0.186 54.187 54.000 0.003 0.000 0.880 504 D CB 2.128 42.928 40.800 0.000 0.000 1.182 504 D HN 0.500 nan 8.370 nan 0.000 0.451 505 V N 4.723 124.637 119.914 -0.001 0.000 2.555 505 V HA 0.121 4.240 4.120 -0.002 0.000 0.286 505 V C -1.836 174.251 176.094 -0.012 0.000 1.044 505 V CA -1.260 61.035 62.300 -0.008 0.000 1.026 505 V CB 0.854 32.673 31.823 -0.006 0.000 0.981 505 V HN 0.405 nan 8.190 nan 0.000 0.480 506 P HA 0.075 nan 4.420 nan 0.000 0.268 506 P C 0.901 178.183 177.300 -0.029 0.000 1.204 506 P CA -0.063 63.024 63.100 -0.021 0.000 0.768 506 P CB 0.585 32.268 31.700 -0.028 0.000 0.842 507 E N 2.317 122.510 120.200 -0.012 0.000 2.130 507 E HA -0.255 4.094 4.350 -0.002 0.000 0.196 507 E C 1.532 178.070 176.600 -0.102 0.000 0.998 507 E CA 1.970 58.365 56.400 -0.009 0.000 0.806 507 E CB -0.045 29.688 29.700 0.054 0.000 0.738 507 E HN 0.544 nan 8.360 nan 0.000 0.459 508 S N 0.359 116.005 115.700 -0.091 0.000 2.370 508 S HA -0.223 4.246 4.470 -0.002 0.000 0.226 508 S C 2.100 176.601 174.600 -0.165 0.000 1.033 508 S CA 1.274 59.395 58.200 -0.131 0.000 1.011 508 S CB -0.413 62.740 63.200 -0.078 0.000 0.852 508 S HN 0.254 nan 8.310 nan 0.000 0.457 509 R N 0.760 121.187 120.500 -0.122 0.000 2.092 509 R HA 0.122 4.461 4.340 -0.002 0.000 0.231 509 R C 2.257 178.468 176.300 -0.149 0.000 1.119 509 R CA 1.542 57.571 56.100 -0.118 0.000 0.970 509 R CB -0.422 29.829 30.300 -0.082 0.000 0.864 509 R HN 0.539 nan 8.270 nan 0.000 0.440 510 I N 0.351 120.827 120.570 -0.156 0.000 2.315 510 I HA -0.205 3.964 4.170 -0.002 0.000 0.248 510 I C 2.465 178.378 176.117 -0.340 0.000 1.117 510 I CA 1.189 62.395 61.300 -0.156 0.000 1.404 510 I CB -0.288 37.677 38.000 -0.059 0.000 1.071 510 I HN 0.235 nan 8.210 nan 0.000 0.419 511 A N 0.434 122.866 122.820 -0.646 0.000 1.933 511 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 511 A C 2.200 179.466 177.584 -0.530 0.000 1.175 511 A CA 1.685 53.028 52.037 -1.156 0.000 0.628 511 A CB -0.511 17.708 19.000 -1.302 0.000 0.814 511 A HN 0.438 nan 8.150 nan 0.000 0.444 512 E N -0.180 119.832 120.200 -0.313 0.000 2.072 512 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 512 E C 1.908 178.422 176.600 -0.143 0.000 0.985 512 E CA 1.015 57.305 56.400 -0.184 0.000 0.801 512 E CB -0.248 29.371 29.700 -0.135 0.000 0.750 512 E HN 0.621 nan 8.360 nan 0.000 0.452 513 L N 0.505 121.645 121.223 -0.139 0.000 2.083 513 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 513 L C 2.540 179.357 176.870 -0.089 0.000 1.083 513 L CA 0.990 55.770 54.840 -0.099 0.000 0.752 513 L CB -0.443 41.568 42.059 -0.079 0.000 0.899 513 L HN 0.159 nan 8.230 nan 0.000 0.433 514 A N 0.038 122.811 122.820 -0.079 0.000 1.898 514 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 514 A C 2.408 179.983 177.584 -0.016 0.000 1.181 514 A CA 1.296 53.337 52.037 0.007 0.000 0.620 514 A CB -0.399 18.713 19.000 0.186 0.000 0.819 514 A HN 0.305 nan 8.150 nan 0.000 0.442 515 R N -0.644 119.834 120.500 -0.037 0.000 2.092 515 R HA -0.015 4.324 4.340 -0.002 0.000 0.231 515 R C 2.464 178.729 176.300 -0.059 0.000 1.119 515 R CA 1.056 57.143 56.100 -0.022 0.000 0.970 515 R CB -0.402 29.882 30.300 -0.027 0.000 0.864 515 R HN 0.508 nan 8.270 nan 0.000 0.440 516 A N 1.267 124.040 122.820 -0.080 0.000 1.902 516 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 516 A C 2.120 179.635 177.584 -0.114 0.000 1.181 516 A CA 1.151 53.138 52.037 -0.083 0.000 0.623 516 A CB -0.400 18.553 19.000 -0.078 0.000 0.818 516 A HN 0.152 nan 8.150 nan 0.000 0.443 517 I N -0.242 120.230 120.570 -0.163 0.000 2.179 517 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 517 I C 2.284 178.203 176.117 -0.331 0.000 1.088 517 I CA 1.308 62.445 61.300 -0.273 0.000 1.357 517 I CB -0.280 37.485 38.000 -0.392 0.000 1.051 517 I HN 0.301 nan 8.210 nan 0.000 0.409 518 I N 0.413 120.814 120.570 -0.282 0.000 2.226 518 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 518 I C 2.617 178.683 176.117 -0.085 0.000 1.100 518 I CA 1.399 62.596 61.300 -0.172 0.000 1.374 518 I CB -0.353 37.631 38.000 -0.028 0.000 1.057 518 I HN 0.266 nan 8.210 nan 0.000 0.413 519 E N 0.985 121.143 120.200 -0.070 0.000 2.051 519 E HA -0.241 4.109 4.350 -0.002 0.000 0.192 519 E C 2.227 178.797 176.600 -0.049 0.000 0.991 519 E CA 1.980 58.353 56.400 -0.044 0.000 0.799 519 E CB -0.321 29.356 29.700 -0.039 0.000 0.748 519 E HN 0.278 nan 8.360 nan 0.000 0.449 520 S N -0.395 115.262 115.700 -0.071 0.000 2.382 520 S HA -0.145 4.325 4.470 -0.002 0.000 0.228 520 S C 1.920 176.490 174.600 -0.051 0.000 1.027 520 S CA 1.096 59.259 58.200 -0.062 0.000 0.991 520 S CB -0.256 62.897 63.200 -0.077 0.000 0.823 520 S HN 0.259 nan 8.310 nan 0.000 0.469 521 R N 1.203 121.664 120.500 -0.065 0.000 2.193 521 R HA 0.207 4.547 4.340 -0.002 0.000 0.213 521 R C 1.199 177.498 176.300 -0.002 0.000 1.055 521 R CA 0.285 56.370 56.100 -0.027 0.000 0.995 521 R CB -0.761 29.530 30.300 -0.016 0.000 0.893 521 R HN 0.365 nan 8.270 nan 0.000 0.459 522 S N 0.000 115.696 115.700 -0.007 0.000 2.498 522 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 522 S CA 0.000 58.202 58.200 0.003 0.000 1.107 522 S CB 0.000 63.201 63.200 0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517