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_X 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 0.000 174.729 174.700 0.049 0.000 1.109 302 T CA 0.000 62.129 62.100 0.048 0.000 1.349 302 T CB 0.000 68.906 68.868 0.063 0.000 0.612 303 I N 2.934 123.535 120.570 0.052 0.000 2.569 303 I HA 0.778 4.957 4.170 0.014 0.000 0.296 303 I C 0.147 176.307 176.117 0.071 0.000 1.028 303 I CA -1.103 60.232 61.300 0.059 0.000 1.082 303 I CB 1.696 39.730 38.000 0.057 0.000 1.264 303 I HN 0.644 nan 8.210 nan 0.000 0.429 304 V N 1.467 121.429 119.914 0.081 0.000 3.040 304 V HA 1.060 5.189 4.120 0.014 0.000 0.312 304 V C -0.571 175.589 176.094 0.110 0.000 1.115 304 V CA -0.763 61.594 62.300 0.096 0.000 0.998 304 V CB 1.884 33.761 31.823 0.091 0.000 1.042 304 V HN 0.991 nan 8.190 nan 0.000 0.433 305 A N 3.422 126.320 122.820 0.130 0.000 2.520 305 A HA 0.962 5.290 4.320 0.014 0.000 0.298 305 A C -1.228 176.460 177.584 0.174 0.000 1.051 305 A CA -0.502 51.623 52.037 0.145 0.000 0.690 305 A CB 1.714 20.795 19.000 0.134 0.000 1.281 305 A HN 2.293 nan 8.150 nan 0.000 0.402 306 L N -1.260 120.086 121.223 0.204 0.000 2.466 306 L HA 0.787 5.136 4.340 0.014 0.000 0.258 306 L C -0.790 176.253 176.870 0.289 0.000 0.973 306 L CA -0.780 54.214 54.840 0.257 0.000 0.826 306 L CB 1.602 43.856 42.059 0.324 0.000 1.372 306 L HN 0.500 nan 8.230 nan 0.000 0.409 307 K N 1.609 122.185 120.400 0.293 0.000 2.156 307 K HA 0.639 4.967 4.320 0.014 0.000 0.271 307 K C -1.408 175.395 176.600 0.338 0.000 0.995 307 K CA -0.511 55.907 56.287 0.220 0.000 0.890 307 K CB 1.367 33.945 32.500 0.131 0.000 1.073 307 K HN 0.734 nan 8.250 nan 0.000 0.454 308 Y N -0.377 120.025 120.300 0.170 0.000 2.634 308 Y HA 0.547 5.105 4.550 0.013 0.000 0.340 308 Y C -2.913 173.038 175.900 0.085 0.000 1.058 308 Y CA -3.683 54.481 58.100 0.107 0.000 1.081 308 Y CB 0.458 38.964 38.460 0.078 0.000 1.295 308 Y HN 0.380 nan 8.280 nan 0.000 0.487 309 P HA 0.217 nan 4.420 nan 0.000 0.264 309 P C 0.587 177.918 177.300 0.051 0.000 1.229 309 P CA 2.185 65.336 63.100 0.086 0.000 0.780 309 P CB 0.486 32.258 31.700 0.120 0.000 0.808 310 G N 2.307 111.062 108.800 -0.076 0.000 2.213 310 G HA2 0.006 3.974 3.960 0.014 0.000 0.226 310 G HA3 0.006 3.974 3.960 0.014 0.000 0.226 310 G C 0.366 175.150 174.900 -0.192 0.000 0.992 310 G CA -0.247 44.836 45.100 -0.028 0.000 0.632 310 G HN 0.912 nan 8.290 nan 0.000 0.511 311 G N -2.046 106.284 108.800 -0.784 0.000 2.450 311 G HA2 0.653 4.621 3.960 0.014 0.000 0.273 311 G HA3 0.653 4.621 3.960 0.014 0.000 0.273 311 G C -1.506 172.995 174.900 -0.665 0.000 1.221 311 G CA 0.502 45.226 45.100 -0.627 0.000 0.900 311 G HN 1.580 nan 8.290 nan 0.000 0.483 312 V N -1.020 118.789 119.914 -0.176 0.000 3.087 312 V HA 0.797 4.925 4.120 0.014 0.000 0.306 312 V C -1.342 174.955 176.094 0.339 0.000 1.187 312 V CA -0.539 61.835 62.300 0.124 0.000 0.999 312 V CB 1.901 33.787 31.823 0.105 0.000 1.049 312 V HN 1.503 nan 8.190 nan 0.000 0.431 313 V N 7.193 127.305 119.914 0.330 0.000 2.709 313 V HA 0.756 4.884 4.120 0.014 0.000 0.308 313 V C -0.742 175.462 176.094 0.182 0.000 1.062 313 V CA -0.502 61.947 62.300 0.250 0.000 0.901 313 V CB 1.826 33.777 31.823 0.214 0.000 1.003 313 V HN 1.021 nan 8.190 nan 0.000 0.425 314 M N 6.387 126.073 119.600 0.143 0.000 2.326 314 M HA 0.884 5.372 4.480 0.014 0.000 0.306 314 M C -0.995 175.358 176.300 0.089 0.000 1.054 314 M CA -0.399 54.972 55.300 0.120 0.000 0.922 314 M CB 1.814 34.488 32.600 0.123 0.000 1.632 314 M HN 0.911 nan 8.290 nan 0.000 0.436 315 A N 3.044 125.912 122.820 0.081 0.000 2.449 315 A HA 0.922 5.250 4.320 0.014 0.000 0.302 315 A C -0.804 176.815 177.584 0.057 0.000 1.048 315 A CA -0.525 51.550 52.037 0.063 0.000 0.708 315 A CB 1.783 20.824 19.000 0.067 0.000 1.274 315 A HN 0.944 nan 8.150 nan 0.000 0.410 316 G N 1.103 109.927 108.800 0.041 0.000 2.524 316 G HA2 0.573 4.541 3.960 0.014 0.000 0.310 316 G HA3 0.573 4.541 3.960 0.014 0.000 0.310 316 G C -0.709 174.212 174.900 0.035 0.000 1.279 316 G CA -0.341 44.781 45.100 0.036 0.000 0.974 316 G HN 0.869 nan 8.290 nan 0.000 0.484 317 D N -0.048 120.373 120.400 0.034 0.000 2.380 317 D HA 0.183 4.831 4.640 0.014 0.000 0.254 317 D C 0.210 176.519 176.300 0.015 0.000 1.288 317 D CA -0.468 53.548 54.000 0.027 0.000 1.008 317 D CB 1.154 41.967 40.800 0.020 0.000 1.099 317 D HN 0.235 nan 8.370 nan 0.000 0.537 318 R N -0.931 119.571 120.500 0.003 0.000 2.535 318 R HA 0.176 4.524 4.340 0.014 0.000 0.323 318 R C 0.651 176.948 176.300 -0.006 0.000 0.979 318 R CA -0.444 55.655 56.100 -0.003 0.000 1.120 318 R CB -0.038 30.252 30.300 -0.016 0.000 1.306 318 R HN 0.477 nan 8.270 nan 0.000 0.540 319 R N 1.523 122.019 120.500 -0.006 0.000 2.528 319 R HA 0.328 4.676 4.340 0.014 0.000 0.271 319 R C -0.517 175.785 176.300 0.003 0.000 1.056 319 R CA 0.026 56.122 56.100 -0.008 0.000 1.117 319 R CB 0.905 31.196 30.300 -0.015 0.000 1.085 319 R HN 0.086 nan 8.270 nan 0.000 0.530 320 S N 0.571 116.272 115.700 0.002 0.000 2.546 320 S HA 0.468 4.946 4.470 0.014 0.000 0.272 320 S C -1.014 173.587 174.600 0.002 0.000 1.140 320 S CA -0.725 57.479 58.200 0.007 0.000 0.920 320 S CB 1.878 65.086 63.200 0.013 0.000 1.083 320 S HN 0.736 nan 8.310 nan 0.000 0.476 321 T N -0.333 114.223 114.554 0.003 0.000 2.907 321 T HA 0.662 5.020 4.350 0.014 0.000 0.292 321 T C -0.945 173.756 174.700 0.003 0.000 1.043 321 T CA -0.669 61.431 62.100 0.001 0.000 1.003 321 T CB 1.881 70.749 68.868 -0.001 0.000 1.084 321 T HN 0.733 nan 8.240 nan 0.000 0.483 322 Q N 1.005 120.806 119.800 0.001 0.000 2.558 322 Q HA 0.504 4.852 4.340 0.014 0.000 0.252 322 Q C 0.733 176.733 176.000 0.001 0.000 1.015 322 Q CA 0.329 56.133 55.803 0.002 0.000 0.720 322 Q CB 0.193 28.932 28.738 0.002 0.000 1.215 322 Q HN 1.369 nan 8.270 nan 0.000 0.500 323 G N 2.987 111.787 108.800 0.002 0.000 2.523 323 G HA2 -0.358 3.610 3.960 0.014 0.000 0.271 323 G HA3 -0.358 3.610 3.960 0.014 0.000 0.271 323 G C 0.474 175.374 174.900 -0.000 0.000 1.146 323 G CA 0.220 45.321 45.100 0.001 0.000 0.961 323 G HN 0.595 nan 8.290 nan 0.000 0.549 324 N N 0.784 119.483 118.700 -0.002 0.000 2.422 324 N HA 0.145 4.893 4.740 0.014 0.000 0.181 324 N C 1.159 176.665 175.510 -0.006 0.000 1.080 324 N CA 0.490 53.537 53.050 -0.004 0.000 0.893 324 N CB -0.058 38.427 38.487 -0.005 0.000 0.973 324 N HN 0.539 nan 8.380 nan 0.000 0.456 325 M N 0.953 120.550 119.600 -0.005 0.000 2.217 325 M HA 0.218 4.706 4.480 0.014 0.000 0.354 325 M C 0.084 176.380 176.300 -0.007 0.000 1.225 325 M CA -0.053 55.243 55.300 -0.006 0.000 1.137 325 M CB 1.306 33.904 32.600 -0.004 0.000 1.576 325 M HN -0.186 nan 8.290 nan 0.000 0.461 326 I N 2.537 123.101 120.570 -0.010 0.000 2.436 326 I HA -0.008 4.171 4.170 0.014 0.000 0.289 326 I C 1.044 177.156 176.117 -0.008 0.000 1.083 326 I CA 0.114 61.407 61.300 -0.011 0.000 1.372 326 I CB 0.787 38.777 38.000 -0.017 0.000 1.408 326 I HN 0.834 nan 8.210 nan 0.000 0.516 327 S N 3.445 119.142 115.700 -0.004 0.000 2.511 327 S HA 0.331 4.809 4.470 0.014 0.000 0.214 327 S C 0.609 175.209 174.600 0.001 0.000 0.997 327 S CA -0.109 58.091 58.200 -0.001 0.000 0.908 327 S CB 0.641 63.842 63.200 0.002 0.000 0.803 327 S HN 0.694 nan 8.310 nan 0.000 0.504 328 G N 0.139 108.938 108.800 -0.001 0.000 2.733 328 G HA2 0.613 4.581 3.960 0.014 0.000 0.297 328 G HA3 0.613 4.581 3.960 0.014 0.000 0.297 328 G C -0.380 174.515 174.900 -0.008 0.000 1.422 328 G CA -0.935 44.165 45.100 0.000 0.000 0.942 328 G HN 0.109 nan 8.290 nan 0.000 0.510 329 R N -0.225 120.268 120.500 -0.011 0.000 2.544 329 R HA 0.176 4.524 4.340 0.014 0.000 0.303 329 R C 0.097 176.382 176.300 -0.025 0.000 0.939 329 R CA 0.296 56.381 56.100 -0.025 0.000 1.102 329 R CB 1.081 31.360 30.300 -0.034 0.000 1.440 329 R HN 0.654 nan 8.270 nan 0.000 0.532 330 D N 0.238 120.633 120.400 -0.008 0.000 2.599 330 D HA 0.054 4.702 4.640 0.014 0.000 0.249 330 D C -0.109 176.200 176.300 0.014 0.000 1.313 330 D CA -0.174 53.825 54.000 -0.001 0.000 0.815 330 D CB 0.520 41.322 40.800 0.003 0.000 1.077 330 D HN -0.212 nan 8.370 nan 0.000 0.492 331 V N 1.581 121.506 119.914 0.017 0.000 2.557 331 V HA -0.018 4.111 4.120 0.014 0.000 0.301 331 V C 0.787 176.898 176.094 0.029 0.000 1.026 331 V CA 0.177 62.498 62.300 0.035 0.000 1.137 331 V CB 0.317 32.160 31.823 0.034 0.000 0.917 331 V HN 0.219 nan 8.190 nan 0.000 0.484 332 R N 4.633 125.160 120.500 0.046 0.000 2.229 332 R HA 0.347 4.695 4.340 0.014 0.000 0.332 332 R C 0.589 176.889 176.300 -0.000 0.000 0.989 332 R CA -0.451 55.629 56.100 -0.033 0.000 0.842 332 R CB 0.579 30.835 30.300 -0.073 0.000 1.119 332 R HN 0.709 nan 8.270 nan 0.000 0.456 333 K N 2.390 122.764 120.400 -0.044 0.000 2.360 333 K HA 0.167 4.495 4.320 0.014 0.000 0.196 333 K C -0.341 176.275 176.600 0.026 0.000 1.049 333 K CA 0.054 56.370 56.287 0.048 0.000 1.049 333 K CB 1.286 33.813 32.500 0.046 0.000 0.881 333 K HN 0.246 nan 8.250 nan 0.000 0.542 334 V N 1.818 121.633 119.914 -0.165 0.000 2.448 334 V HA 0.355 4.483 4.120 0.014 0.000 0.295 334 V C -1.182 174.693 176.094 -0.365 0.000 1.025 334 V CA -0.810 61.422 62.300 -0.113 0.000 0.859 334 V CB 0.754 32.546 31.823 -0.051 0.000 0.988 334 V HN 0.048 nan 8.190 nan 0.000 0.431 335 Y N 3.314 123.676 120.300 0.103 0.000 2.477 335 Y HA 0.570 5.129 4.550 0.014 0.000 0.347 335 Y C 0.146 176.116 175.900 0.117 0.000 0.981 335 Y CA -0.822 57.339 58.100 0.102 0.000 1.033 335 Y CB 1.937 40.462 38.460 0.107 0.000 1.245 335 Y HN 0.461 nan 8.280 nan 0.000 0.455 336 I N 2.578 123.293 120.570 0.241 0.000 2.533 336 I HA 0.021 4.199 4.170 0.014 0.000 0.284 336 I C 0.929 177.162 176.117 0.194 0.000 1.109 336 I CA 0.457 61.864 61.300 0.179 0.000 1.412 336 I CB 1.019 39.086 38.000 0.112 0.000 1.396 336 I HN 0.875 nan 8.210 nan 0.000 0.543 337 T N 0.300 114.969 114.554 0.192 0.000 3.015 337 T HA 0.137 4.496 4.350 0.014 0.000 0.250 337 T C 0.132 174.862 174.700 0.049 0.000 1.057 337 T CA -0.034 62.158 62.100 0.154 0.000 1.066 337 T CB 0.069 69.110 68.868 0.287 0.000 0.959 337 T HN 0.725 nan 8.240 nan 0.000 0.488 338 D N -0.349 120.090 120.400 0.064 0.000 2.851 338 D HA 0.165 4.813 4.640 0.014 0.000 0.339 338 D C -0.450 175.857 176.300 0.011 0.000 1.347 338 D CA -0.557 53.461 54.000 0.030 0.000 0.888 338 D CB 0.204 41.017 40.800 0.020 0.000 1.431 338 D HN -0.225 nan 8.370 nan 0.000 0.509 339 D N -1.098 119.277 120.400 -0.041 0.000 2.265 339 D HA -0.106 4.543 4.640 0.014 0.000 0.208 339 D C 0.385 176.378 176.300 -0.510 0.000 0.977 339 D CA 1.425 55.265 54.000 -0.267 0.000 0.871 339 D CB -0.003 40.601 40.800 -0.327 0.000 0.925 339 D HN 0.391 nan 8.370 nan 0.000 0.485 340 Y N -0.759 119.604 120.300 0.105 0.000 2.675 340 Y HA 0.164 4.722 4.550 0.013 0.000 0.248 340 Y C 0.428 176.449 175.900 0.201 0.000 1.161 340 Y CA -0.380 57.809 58.100 0.147 0.000 1.203 340 Y CB 0.861 39.420 38.460 0.165 0.000 1.262 340 Y HN -0.189 nan 8.280 nan 0.000 0.544 341 T N -1.653 113.065 114.554 0.272 0.000 2.883 341 T HA 0.915 5.273 4.350 0.014 0.000 0.301 341 T C -0.814 174.039 174.700 0.255 0.000 1.158 341 T CA -0.894 61.392 62.100 0.311 0.000 1.007 341 T CB 2.268 71.362 68.868 0.376 0.000 1.186 341 T HN 0.059 nan 8.240 nan 0.000 0.499 342 A N 1.380 124.365 122.820 0.274 0.000 2.520 342 A HA 0.883 5.211 4.320 0.014 0.000 0.298 342 A C -0.114 177.627 177.584 0.262 0.000 1.051 342 A CA -0.736 51.449 52.037 0.247 0.000 0.690 342 A CB 1.512 20.622 19.000 0.184 0.000 1.281 342 A HN 1.524 nan 8.150 nan 0.000 0.402 343 T N -0.888 113.830 114.554 0.274 0.000 2.912 343 T HA 0.832 5.190 4.350 0.014 0.000 0.288 343 T C 0.005 174.830 174.700 0.208 0.000 1.030 343 T CA -0.217 62.028 62.100 0.241 0.000 1.020 343 T CB 1.914 70.952 68.868 0.283 0.000 1.056 343 T HN 1.805 nan 8.240 nan 0.000 0.480 344 G N 1.628 110.512 108.800 0.140 0.000 2.707 344 G HA2 0.647 4.615 3.960 0.014 0.000 0.299 344 G HA3 0.647 4.615 3.960 0.014 0.000 0.299 344 G C -1.175 173.750 174.900 0.041 0.000 1.442 344 G CA -0.849 44.313 45.100 0.104 0.000 1.009 344 G HN 0.881 nan 8.290 nan 0.000 0.515 345 I N 1.665 122.255 120.570 0.033 0.000 2.465 345 I HA 0.427 4.605 4.170 0.014 0.000 0.291 345 I C 0.513 176.628 176.117 -0.003 0.000 1.014 345 I CA -1.117 60.159 61.300 -0.040 0.000 1.093 345 I CB 2.428 40.368 38.000 -0.100 0.000 1.267 345 I HN 0.576 nan 8.210 nan 0.000 0.431 346 A N 5.274 128.085 122.820 -0.015 0.000 3.091 346 A HA 0.668 4.997 4.320 0.014 0.000 0.264 346 A C 0.422 178.004 177.584 -0.004 0.000 1.673 346 A CA -0.046 51.993 52.037 0.003 0.000 1.362 346 A CB -0.719 18.285 19.000 0.008 0.000 1.137 346 A HN 0.944 nan 8.150 nan 0.000 0.617 347 G N -0.459 108.343 108.800 0.003 0.000 3.021 347 G HA2 0.591 4.559 3.960 0.014 0.000 0.290 347 G HA3 0.591 4.559 3.960 0.014 0.000 0.290 347 G C 0.082 174.996 174.900 0.023 0.000 1.291 347 G CA 0.233 45.335 45.100 0.004 0.000 0.834 347 G HN 0.678 nan 8.290 nan 0.000 0.564 348 T N -1.824 112.745 114.554 0.024 0.000 2.802 348 T HA 0.443 4.801 4.350 0.014 0.000 0.305 348 T C 1.821 176.555 174.700 0.057 0.000 1.053 348 T CA 0.812 62.932 62.100 0.034 0.000 1.058 348 T CB 1.221 70.105 68.868 0.027 0.000 0.988 348 T HN 1.318 nan 8.240 nan 0.000 0.539 349 A N 1.278 124.137 122.820 0.064 0.000 1.940 349 A HA 0.118 4.446 4.320 0.014 0.000 0.219 349 A C 2.625 180.263 177.584 0.091 0.000 1.176 349 A CA 1.926 54.020 52.037 0.096 0.000 0.631 349 A CB -1.501 17.549 19.000 0.083 0.000 0.814 349 A HN 1.236 nan 8.150 nan 0.000 0.446 350 A N -0.828 122.027 122.820 0.057 0.000 1.897 350 A HA 0.096 4.424 4.320 0.014 0.000 0.215 350 A C 2.202 179.813 177.584 0.045 0.000 1.181 350 A CA 1.516 53.576 52.037 0.039 0.000 0.620 350 A CB -0.777 18.240 19.000 0.028 0.000 0.821 350 A HN 0.353 nan 8.150 nan 0.000 0.443 351 V N -0.069 119.876 119.914 0.052 0.000 2.358 351 V HA -0.224 3.904 4.120 0.014 0.000 0.246 351 V C 3.029 179.182 176.094 0.097 0.000 1.047 351 V CA 1.904 64.241 62.300 0.062 0.000 1.035 351 V CB -1.081 30.761 31.823 0.030 0.000 0.658 351 V HN 0.597 nan 8.190 nan 0.000 0.452 352 A N -0.767 122.117 122.820 0.105 0.000 1.930 352 A HA -0.144 4.184 4.320 0.014 0.000 0.217 352 A C 2.425 180.094 177.584 0.141 0.000 1.175 352 A CA 1.944 54.086 52.037 0.175 0.000 0.627 352 A CB -0.602 18.539 19.000 0.235 0.000 0.815 352 A HN 0.319 nan 8.150 nan 0.000 0.443 353 V N -0.204 119.710 119.914 0.000 0.000 2.407 353 V HA -0.119 4.009 4.120 0.014 0.000 0.245 353 V C 2.392 178.355 176.094 -0.218 0.000 1.041 353 V CA 2.204 64.286 62.300 -0.364 0.000 1.040 353 V CB -0.448 31.199 31.823 -0.293 0.000 0.671 353 V HN 0.522 nan 8.190 nan 0.000 0.455 354 E N -0.407 119.759 120.200 -0.057 0.000 2.072 354 E HA -0.203 4.155 4.350 0.014 0.000 0.191 354 E C 1.945 178.544 176.600 -0.002 0.000 0.985 354 E CA 1.586 57.969 56.400 -0.028 0.000 0.801 354 E CB -0.442 29.263 29.700 0.008 0.000 0.750 354 E HN 0.691 nan 8.360 nan 0.000 0.452 355 F N 1.419 121.334 119.950 -0.059 0.000 2.113 355 F HA -0.153 4.382 4.527 0.015 0.000 0.297 355 F C 2.290 178.089 175.800 -0.001 0.000 1.103 355 F CA 1.527 59.504 58.000 -0.039 0.000 1.248 355 F CB -0.250 38.721 39.000 -0.048 0.000 0.999 355 F HN -0.004 nan 8.300 nan 0.000 0.475 356 A N 0.311 123.235 122.820 0.174 0.000 1.908 356 A HA -0.236 4.093 4.320 0.014 0.000 0.218 356 A C 2.311 179.900 177.584 0.009 0.000 1.181 356 A CA 1.867 53.986 52.037 0.137 0.000 0.627 356 A CB -0.876 18.176 19.000 0.087 0.000 0.818 356 A HN 0.468 nan 8.150 nan 0.000 0.445 357 R N -1.016 119.428 120.500 -0.093 0.000 2.073 357 R HA -0.120 4.228 4.340 0.014 0.000 0.234 357 R C 2.047 178.294 176.300 -0.089 0.000 1.134 357 R CA 1.680 57.722 56.100 -0.098 0.000 0.952 357 R CB -0.399 29.831 30.300 -0.117 0.000 0.850 357 R HN 0.421 nan 8.270 nan 0.000 0.433 358 L N 0.029 121.177 121.223 -0.125 0.000 2.056 358 L HA -0.164 4.184 4.340 0.014 0.000 0.207 358 L C 1.973 178.767 176.870 -0.128 0.000 1.078 358 L CA 1.716 56.465 54.840 -0.152 0.000 0.749 358 L CB -0.888 41.043 42.059 -0.214 0.000 0.901 358 L HN 0.235 nan 8.230 nan 0.000 0.433 359 Y N 0.228 120.343 120.300 -0.308 0.000 2.181 359 Y HA -0.158 4.401 4.550 0.014 0.000 0.288 359 Y C 2.384 178.219 175.900 -0.108 0.000 1.146 359 Y CA 1.465 59.418 58.100 -0.244 0.000 1.164 359 Y CB -0.663 37.647 38.460 -0.249 0.000 0.982 359 Y HN 0.241 nan 8.280 nan 0.000 0.515 360 A N -0.948 121.800 122.820 -0.119 0.000 1.930 360 A HA -0.114 4.214 4.320 0.014 0.000 0.217 360 A C 2.379 179.887 177.584 -0.127 0.000 1.175 360 A CA 1.821 53.769 52.037 -0.147 0.000 0.627 360 A CB -1.217 17.760 19.000 -0.039 0.000 0.815 360 A HN 0.312 nan 8.150 nan 0.000 0.443 361 V N -0.176 119.678 119.914 -0.100 0.000 2.307 361 V HA -0.250 3.879 4.120 0.014 0.000 0.245 361 V C 2.528 178.586 176.094 -0.060 0.000 1.045 361 V CA 2.347 64.606 62.300 -0.068 0.000 1.024 361 V CB -0.651 31.124 31.823 -0.080 0.000 0.651 361 V HN 0.787 nan 8.190 nan 0.000 0.449 362 E N 0.195 120.328 120.200 -0.111 0.000 2.085 362 E HA -0.220 4.138 4.350 0.014 0.000 0.194 362 E C 2.126 178.701 176.600 -0.042 0.000 0.994 362 E CA 1.546 57.899 56.400 -0.079 0.000 0.801 362 E CB -0.214 29.430 29.700 -0.093 0.000 0.743 362 E HN 0.567 nan 8.360 nan 0.000 0.453 363 L N 0.218 121.325 121.223 -0.194 0.000 2.056 363 L HA -0.128 4.220 4.340 0.014 0.000 0.207 363 L C 2.673 179.546 176.870 0.005 0.000 1.078 363 L CA 1.568 56.312 54.840 -0.160 0.000 0.749 363 L CB -0.406 41.459 42.059 -0.322 0.000 0.901 363 L HN 0.249 nan 8.230 nan 0.000 0.433 364 E N -0.712 119.490 120.200 0.003 0.000 2.208 364 E HA -0.254 4.104 4.350 0.014 0.000 0.193 364 E C 2.055 178.707 176.600 0.087 0.000 0.988 364 E CA 0.661 57.086 56.400 0.042 0.000 0.828 364 E CB 0.117 29.829 29.700 0.019 0.000 0.763 364 E HN 0.445 nan 8.360 nan 0.000 0.478 365 H N -1.007 118.065 119.070 0.004 0.000 2.357 365 H HA -0.172 4.392 4.556 0.014 0.000 0.301 365 H C 1.713 177.057 175.328 0.026 0.000 1.082 365 H CA 2.075 58.126 56.048 0.006 0.000 1.342 365 H CB -0.219 29.544 29.762 0.002 0.000 1.389 365 H HN 0.274 nan 8.280 nan 0.000 0.511 366 Y N 1.036 121.350 120.300 0.023 0.000 2.163 366 Y HA -0.153 4.405 4.550 0.014 0.000 0.288 366 Y C 2.672 178.538 175.900 -0.056 0.000 1.136 366 Y CA 1.988 60.067 58.100 -0.035 0.000 1.147 366 Y CB -0.165 38.292 38.460 -0.006 0.000 0.987 366 Y HN 0.371 nan 8.280 nan 0.000 0.509 367 E N 0.268 120.548 120.200 0.134 0.000 2.118 367 E HA -0.247 4.111 4.350 0.014 0.000 0.195 367 E C 1.928 178.488 176.600 -0.066 0.000 0.992 367 E CA 1.559 57.995 56.400 0.060 0.000 0.804 367 E CB -0.050 29.708 29.700 0.097 0.000 0.741 367 E HN 0.506 nan 8.360 nan 0.000 0.458 368 K N -0.085 120.262 120.400 -0.089 0.000 2.155 368 K HA -0.038 4.290 4.320 0.014 0.000 0.203 368 K C 2.195 178.690 176.600 -0.175 0.000 1.052 368 K CA 0.646 56.867 56.287 -0.110 0.000 0.948 368 K CB 0.085 32.530 32.500 -0.092 0.000 0.728 368 K HN 0.205 nan 8.250 nan 0.000 0.448 369 L N 0.659 121.717 121.223 -0.274 0.000 2.270 369 L HA -0.068 4.280 4.340 0.014 0.000 0.210 369 L C 1.659 178.341 176.870 -0.312 0.000 1.104 369 L CA 0.802 55.457 54.840 -0.308 0.000 0.804 369 L CB 0.178 41.995 42.059 -0.404 0.000 0.937 369 L HN 0.087 nan 8.230 nan 0.000 0.450 370 E N -0.847 119.109 120.200 -0.407 0.000 2.473 370 E HA 0.154 4.512 4.350 0.014 0.000 0.204 370 E C 1.518 178.000 176.600 -0.196 0.000 0.994 370 E CA 0.764 56.931 56.400 -0.388 0.000 0.945 370 E CB 0.860 30.100 29.700 -0.767 0.000 0.990 370 E HN 0.333 nan 8.360 nan 0.000 0.493 371 G N 1.070 109.787 108.800 -0.139 0.000 2.205 371 G HA2 -0.265 3.704 3.960 0.014 0.000 0.261 371 G HA3 -0.265 3.704 3.960 0.014 0.000 0.261 371 G C 0.228 175.127 174.900 -0.003 0.000 0.980 371 G CA 0.585 45.650 45.100 -0.057 0.000 0.632 371 G HN 0.275 nan 8.290 nan 0.000 0.533 372 V N 0.567 120.496 119.914 0.024 0.000 3.087 372 V HA 0.752 4.880 4.120 0.014 0.000 0.306 372 V C -2.370 173.850 176.094 0.210 0.000 1.187 372 V CA -1.748 60.615 62.300 0.106 0.000 0.999 372 V CB 2.460 34.343 31.823 0.100 0.000 1.049 372 V HN 0.032 nan 8.190 nan 0.000 0.431 373 P HA 0.338 nan 4.420 nan 0.000 0.274 373 P C -0.576 176.844 177.300 0.200 0.000 1.246 373 P CA -0.184 63.053 63.100 0.227 0.000 0.795 373 P CB 0.481 32.289 31.700 0.179 0.000 1.006 374 L N 0.593 121.813 121.223 -0.005 0.000 2.473 374 L HA 0.134 4.482 4.340 0.014 0.000 0.268 374 L C 1.289 178.130 176.870 -0.048 0.000 1.215 374 L CA 0.080 54.763 54.840 -0.261 0.000 0.823 374 L CB -0.093 41.677 42.059 -0.482 0.000 1.099 374 L HN 0.485 nan 8.230 nan 0.000 0.483 375 T N -1.661 112.864 114.554 -0.048 0.000 2.813 375 T HA 0.018 4.376 4.350 0.014 0.000 0.297 375 T C 0.902 175.621 174.700 0.032 0.000 1.036 375 T CA -0.327 61.806 62.100 0.054 0.000 1.044 375 T CB 0.425 69.306 68.868 0.023 0.000 0.993 375 T HN 0.429 nan 8.240 nan 0.000 0.535 376 F N 1.516 121.462 119.950 -0.007 0.000 2.154 376 F HA -0.029 4.506 4.527 0.013 0.000 0.301 376 F C 2.566 178.322 175.800 -0.073 0.000 1.087 376 F CA 1.689 59.672 58.000 -0.027 0.000 1.274 376 F CB -0.976 38.005 39.000 -0.031 0.000 1.009 376 F HN 0.762 nan 8.300 nan 0.000 0.485 377 A N -0.075 122.672 122.820 -0.121 0.000 1.933 377 A HA -0.038 4.290 4.320 0.014 0.000 0.218 377 A C 2.500 179.899 177.584 -0.309 0.000 1.175 377 A CA 1.561 53.458 52.037 -0.234 0.000 0.628 377 A CB -1.719 17.221 19.000 -0.100 0.000 0.814 377 A HN 0.476 nan 8.150 nan 0.000 0.444 378 G N -0.368 108.288 108.800 -0.240 0.000 2.422 378 G HA2 -0.183 3.785 3.960 0.014 0.000 0.218 378 G HA3 -0.183 3.785 3.960 0.014 0.000 0.218 378 G C 1.647 176.379 174.900 -0.280 0.000 1.140 378 G CA 0.974 45.921 45.100 -0.255 0.000 0.775 378 G HN 0.577 nan 8.290 nan 0.000 0.545 379 K N -0.106 120.103 120.400 -0.318 0.000 2.097 379 K HA 0.085 4.413 4.320 0.014 0.000 0.205 379 K C 2.371 178.845 176.600 -0.209 0.000 1.050 379 K CA 0.742 56.885 56.287 -0.239 0.000 0.938 379 K CB -0.180 32.162 32.500 -0.264 0.000 0.718 379 K HN 0.323 nan 8.250 nan 0.000 0.442 380 I N 1.366 121.652 120.570 -0.474 0.000 2.252 380 I HA -0.272 3.906 4.170 0.014 0.000 0.245 380 I C 2.258 178.161 176.117 -0.357 0.000 1.102 380 I CA 0.958 61.981 61.300 -0.462 0.000 1.385 380 I CB -0.341 37.208 38.000 -0.752 0.000 1.064 380 I HN 0.188 nan 8.210 nan 0.000 0.414 381 N N 1.163 119.641 118.700 -0.370 0.000 2.084 381 N HA -0.177 4.571 4.740 0.014 0.000 0.190 381 N C 1.976 177.427 175.510 -0.097 0.000 1.030 381 N CA 1.454 54.358 53.050 -0.242 0.000 0.849 381 N CB -0.019 38.348 38.487 -0.200 0.000 1.012 381 N HN 0.080 nan 8.380 nan 0.000 0.423 382 R N -0.025 120.436 120.500 -0.065 0.000 2.096 382 R HA -0.093 4.255 4.340 0.014 0.000 0.235 382 R C 1.973 178.310 176.300 0.061 0.000 1.127 382 R CA 0.586 56.697 56.100 0.018 0.000 0.968 382 R CB -1.033 29.289 30.300 0.037 0.000 0.861 382 R HN 0.312 nan 8.270 nan 0.000 0.440 383 L N 0.900 122.157 121.223 0.057 0.000 2.017 383 L HA -0.078 4.270 4.340 0.014 0.000 0.208 383 L C 2.294 179.112 176.870 -0.087 0.000 1.073 383 L CA 2.000 56.758 54.840 -0.137 0.000 0.745 383 L CB -0.813 41.079 42.059 -0.278 0.000 0.894 383 L HN 0.133 nan 8.230 nan 0.000 0.432 384 A N -0.495 122.373 122.820 0.080 0.000 1.902 384 A HA -0.192 4.136 4.320 0.014 0.000 0.217 384 A C 2.284 179.931 177.584 0.106 0.000 1.181 384 A CA 2.087 54.263 52.037 0.232 0.000 0.623 384 A CB -0.874 18.321 19.000 0.324 0.000 0.818 384 A HN 0.504 nan 8.150 nan 0.000 0.443 385 I N -1.056 119.546 120.570 0.053 0.000 2.286 385 I HA -0.267 3.912 4.170 0.014 0.000 0.248 385 I C 2.693 178.817 176.117 0.011 0.000 1.115 385 I CA 1.725 63.047 61.300 0.037 0.000 1.392 385 I CB -0.183 37.830 38.000 0.022 0.000 1.065 385 I HN 0.483 nan 8.210 nan 0.000 0.418 386 M N 0.240 119.828 119.600 -0.020 0.000 2.099 386 M HA -0.166 4.323 4.480 0.014 0.000 0.262 386 M C 2.260 178.567 176.300 0.011 0.000 1.067 386 M CA 1.722 56.992 55.300 -0.051 0.000 1.124 386 M CB 0.066 32.571 32.600 -0.158 0.000 1.353 386 M HN 0.008 nan 8.290 nan 0.000 0.410 387 V N 0.703 120.615 119.914 -0.004 0.000 2.295 387 V HA -0.256 3.872 4.120 0.014 0.000 0.246 387 V C 2.324 178.420 176.094 0.004 0.000 1.049 387 V CA 1.927 64.205 62.300 -0.038 0.000 1.024 387 V CB -0.851 30.751 31.823 -0.369 0.000 0.648 387 V HN 0.494 nan 8.190 nan 0.000 0.447 388 R N 0.099 120.620 120.500 0.034 0.000 2.148 388 R HA -0.061 4.287 4.340 0.014 0.000 0.227 388 R C 2.344 178.667 176.300 0.037 0.000 1.103 388 R CA 1.207 57.339 56.100 0.054 0.000 0.983 388 R CB -0.586 29.763 30.300 0.082 0.000 0.874 388 R HN 0.593 nan 8.270 nan 0.000 0.451 389 G N 0.198 109.015 108.800 0.028 0.000 2.511 389 G HA2 -0.184 3.784 3.960 0.014 0.000 0.217 389 G HA3 -0.184 3.784 3.960 0.014 0.000 0.217 389 G C 1.057 175.969 174.900 0.020 0.000 1.133 389 G CA 0.294 45.406 45.100 0.019 0.000 0.792 389 G HN 0.245 nan 8.290 nan 0.000 0.539 390 N N -0.177 118.541 118.700 0.031 0.000 2.405 390 N HA 0.145 4.894 4.740 0.014 0.000 0.175 390 N C 1.473 176.997 175.510 0.025 0.000 1.051 390 N CA 0.144 53.216 53.050 0.037 0.000 0.899 390 N CB 0.083 38.615 38.487 0.076 0.000 1.000 390 N HN 0.189 nan 8.380 nan 0.000 0.451 391 L N 0.001 121.237 121.223 0.021 0.000 2.737 391 L HA 0.465 4.813 4.340 0.014 0.000 0.236 391 L C 0.182 177.062 176.870 0.018 0.000 1.219 391 L CA -0.427 54.423 54.840 0.017 0.000 1.021 391 L CB -0.311 41.759 42.059 0.018 0.000 1.291 391 L HN 0.055 nan 8.230 nan 0.000 0.470 400 A N 2.780 125.564 122.820 -0.061 0.000 2.306 400 A HA 0.849 5.178 4.320 0.014 0.000 0.314 400 A C -1.086 176.404 177.584 -0.156 0.000 1.164 400 A CA -0.390 51.597 52.037 -0.083 0.000 0.822 400 A CB 0.748 19.707 19.000 -0.070 0.000 1.130 400 A HN 0.536 nan 8.150 nan 0.000 0.496 401 L N 3.608 124.756 121.223 -0.126 0.000 2.309 401 L HA 0.482 4.830 4.340 0.014 0.000 0.282 401 L C -1.944 174.824 176.870 -0.169 0.000 1.036 401 L CA -1.831 52.919 54.840 -0.150 0.000 0.806 401 L CB 1.605 43.669 42.059 0.008 0.000 1.220 401 L HN 0.538 nan 8.230 nan 0.000 0.429 402 P HA 0.252 nan 4.420 nan 0.000 0.279 402 P C -1.283 176.074 177.300 0.096 0.000 1.252 402 P CA -0.557 62.412 63.100 -0.219 0.000 0.811 402 P CB 1.984 33.369 31.700 -0.525 0.000 1.035 403 L N 2.697 123.975 121.223 0.092 0.000 2.349 403 L HA 0.466 4.814 4.340 0.014 0.000 0.278 403 L C -1.014 175.956 176.870 0.168 0.000 0.996 403 L CA -0.897 54.034 54.840 0.151 0.000 0.825 403 L CB 1.199 43.324 42.059 0.108 0.000 1.243 403 L HN 0.203 nan 8.230 nan 0.000 0.412 404 L N 5.094 126.446 121.223 0.215 0.000 2.309 404 L HA 0.912 5.260 4.340 0.014 0.000 0.282 404 L C -0.505 176.512 176.870 0.245 0.000 1.036 404 L CA -0.031 54.952 54.840 0.237 0.000 0.806 404 L CB 1.540 43.759 42.059 0.265 0.000 1.220 404 L HN 0.759 nan 8.230 nan 0.000 0.429 405 A N 3.130 126.103 122.820 0.255 0.000 2.343 405 A HA 0.924 5.252 4.320 0.014 0.000 0.316 405 A C -0.356 177.395 177.584 0.278 0.000 1.104 405 A CA 0.141 52.315 52.037 0.228 0.000 0.768 405 A CB 1.283 20.396 19.000 0.189 0.000 1.213 405 A HN 0.970 nan 8.150 nan 0.000 0.456 406 G N -0.495 108.438 108.800 0.220 0.000 2.682 406 G HA2 0.555 4.523 3.960 0.014 0.000 0.290 406 G HA3 0.555 4.523 3.960 0.014 0.000 0.290 406 G C -2.102 172.815 174.900 0.029 0.000 1.425 406 G CA -0.447 44.786 45.100 0.222 0.000 0.807 406 G HN 0.971 nan 8.290 nan 0.000 0.482 407 Y N 0.796 121.066 120.300 -0.050 0.000 2.346 407 Y HA 0.510 5.067 4.550 0.013 0.000 0.332 407 Y C -1.143 174.593 175.900 -0.274 0.000 0.985 407 Y CA -0.963 57.055 58.100 -0.136 0.000 1.112 407 Y CB 2.263 40.759 38.460 0.060 0.000 1.170 407 Y HN 0.467 nan 8.280 nan 0.000 0.447 408 D N 5.835 125.774 120.400 -0.768 0.000 2.411 408 D HA 0.067 4.715 4.640 0.014 0.000 0.225 408 D C 0.654 176.624 176.300 -0.551 0.000 1.156 408 D CA 0.063 53.738 54.000 -0.542 0.000 0.874 408 D CB 0.862 41.376 40.800 -0.477 0.000 1.034 408 D HN 0.736 nan 8.370 nan 0.000 0.502 409 I N 3.545 123.818 120.570 -0.495 0.000 2.756 409 I HA -0.123 4.055 4.170 0.014 0.000 0.262 409 I C 1.053 176.932 176.117 -0.396 0.000 1.225 409 I CA 1.299 62.322 61.300 -0.462 0.000 1.472 409 I CB -0.210 37.346 38.000 -0.741 0.000 1.094 409 I HN 0.473 nan 8.210 nan 0.000 0.454 410 H N -0.204 118.779 119.070 -0.145 0.000 2.529 410 H HA 0.492 5.056 4.556 0.014 0.000 0.277 410 H C 1.028 176.297 175.328 -0.098 0.000 1.004 410 H CA 0.067 56.062 56.048 -0.089 0.000 1.167 410 H CB 0.047 29.779 29.762 -0.051 0.000 1.445 410 H HN 0.310 nan 8.280 nan 0.000 0.554 411 A N 0.763 123.533 122.820 -0.084 0.000 2.386 411 A HA 0.160 4.488 4.320 0.014 0.000 0.248 411 A C 1.539 179.081 177.584 -0.069 0.000 1.082 411 A CA 0.150 52.124 52.037 -0.106 0.000 0.789 411 A CB 0.349 19.217 19.000 -0.219 0.000 1.025 411 A HN 0.467 nan 8.150 nan 0.000 0.490 412 S N -0.022 115.648 115.700 -0.050 0.000 2.414 412 S HA -0.030 4.448 4.470 0.014 0.000 0.227 412 S C 0.363 174.944 174.600 -0.033 0.000 1.022 412 S CA 1.059 59.241 58.200 -0.029 0.000 0.958 412 S CB -0.145 63.044 63.200 -0.018 0.000 0.797 412 S HN 0.750 nan 8.310 nan 0.000 0.493 413 D N 2.198 122.566 120.400 -0.053 0.000 2.460 413 D HA 0.453 5.101 4.640 0.014 0.000 0.232 413 D C -2.158 174.101 176.300 -0.068 0.000 1.079 413 D CA -2.598 51.375 54.000 -0.045 0.000 0.864 413 D CB 1.730 42.505 40.800 -0.041 0.000 1.048 413 D HN -0.059 nan 8.370 nan 0.000 0.523 414 P HA -0.126 nan 4.420 nan 0.000 0.220 414 P C 1.277 178.603 177.300 0.044 0.000 1.148 414 P CA 0.798 63.914 63.100 0.026 0.000 0.803 414 P CB 0.363 32.117 31.700 0.090 0.000 0.782 415 Q N -0.435 119.373 119.800 0.014 0.000 2.167 415 Q HA -0.058 4.290 4.340 0.014 0.000 0.202 415 Q C 1.611 177.591 176.000 -0.033 0.000 0.970 415 Q CA 1.773 57.582 55.803 0.011 0.000 0.855 415 Q CB -0.513 28.233 28.738 0.013 0.000 0.911 415 Q HN 0.362 nan 8.270 nan 0.000 0.438 416 S N -1.592 114.066 115.700 -0.070 0.000 2.601 416 S HA 0.428 4.906 4.470 0.014 0.000 0.244 416 S C 1.262 175.739 174.600 -0.205 0.000 1.001 416 S CA 0.154 58.292 58.200 -0.102 0.000 0.984 416 S CB 0.708 63.868 63.200 -0.067 0.000 0.842 416 S HN 0.223 nan 8.310 nan 0.000 0.474 417 A N 1.173 123.792 122.820 -0.334 0.000 2.235 417 A HA 0.502 4.831 4.320 0.014 0.000 0.208 417 A C 1.322 178.480 177.584 -0.710 0.000 1.172 417 A CA 0.281 51.926 52.037 -0.653 0.000 0.786 417 A CB -0.914 17.422 19.000 -1.107 0.000 0.804 417 A HN 0.677 nan 8.150 nan 0.000 0.479 418 G N 0.102 108.666 108.800 -0.394 0.000 2.441 418 G HA2 0.457 4.425 3.960 0.014 0.000 0.243 418 G HA3 0.457 4.425 3.960 0.014 0.000 0.243 418 G C -0.111 174.644 174.900 -0.242 0.000 1.281 418 G CA -0.416 44.549 45.100 -0.225 0.000 0.854 418 G HN 0.263 nan 8.290 nan 0.000 0.560 419 R N 1.192 121.551 120.500 -0.236 0.000 2.686 419 R HA 0.480 4.829 4.340 0.014 0.000 0.283 419 R C -0.982 175.321 176.300 0.005 0.000 0.978 419 R CA -0.755 55.221 56.100 -0.206 0.000 0.897 419 R CB 2.277 32.210 30.300 -0.612 0.000 1.192 419 R HN 0.472 nan 8.270 nan 0.000 0.457 420 I N 2.075 122.681 120.570 0.061 0.000 2.447 420 I HA 0.369 4.547 4.170 0.014 0.000 0.287 420 I C -0.591 175.603 176.117 0.128 0.000 1.023 420 I CA -0.999 60.366 61.300 0.107 0.000 1.083 420 I CB 2.349 40.388 38.000 0.065 0.000 1.245 420 I HN 0.074 nan 8.210 nan 0.000 0.434 421 V N 4.891 124.903 119.914 0.164 0.000 2.487 421 V HA 0.537 4.665 4.120 0.014 0.000 0.298 421 V C 0.005 176.132 176.094 0.056 0.000 1.028 421 V CA -0.464 61.904 62.300 0.114 0.000 0.860 421 V CB 1.932 33.838 31.823 0.139 0.000 0.991 421 V HN 0.864 nan 8.190 nan 0.000 0.427 422 S N 3.767 119.431 115.700 -0.059 0.000 2.689 422 S HA 0.883 5.361 4.470 0.014 0.000 0.306 422 S C -1.130 173.270 174.600 -0.333 0.000 1.104 422 S CA -0.649 57.523 58.200 -0.047 0.000 0.973 422 S CB 1.914 65.109 63.200 -0.009 0.000 1.121 422 S HN 0.304 nan 8.310 nan 0.000 0.523 423 F N 1.067 121.039 119.950 0.036 0.000 2.529 423 F HA 0.424 4.959 4.527 0.013 0.000 0.320 423 F C 0.008 175.807 175.800 -0.001 0.000 1.118 423 F CA -0.771 57.249 58.000 0.032 0.000 0.915 423 F CB 1.751 40.759 39.000 0.014 0.000 1.161 423 F HN 0.758 nan 8.300 nan 0.000 0.445 424 D N 1.272 121.731 120.400 0.100 0.000 2.423 424 D HA 0.454 5.102 4.640 0.014 0.000 0.255 424 D C 1.122 177.464 176.300 0.071 0.000 1.174 424 D CA -0.418 53.611 54.000 0.049 0.000 1.008 424 D CB 0.586 41.381 40.800 -0.009 0.000 1.101 424 D HN 0.521 nan 8.370 nan 0.000 0.516 425 A N 0.171 123.012 122.820 0.034 0.000 1.958 425 A HA -0.087 4.241 4.320 0.014 0.000 0.221 425 A C 2.079 179.683 177.584 0.034 0.000 1.178 425 A CA 2.349 54.401 52.037 0.026 0.000 0.642 425 A CB -1.387 17.618 19.000 0.009 0.000 0.816 425 A HN 0.729 nan 8.150 nan 0.000 0.453 426 A N -2.021 120.820 122.820 0.035 0.000 2.238 426 A HA 0.414 4.742 4.320 0.014 0.000 0.208 426 A C 1.737 179.365 177.584 0.074 0.000 1.177 426 A CA 1.165 53.226 52.037 0.039 0.000 0.804 426 A CB -0.981 18.031 19.000 0.020 0.000 0.823 426 A HN 1.994 nan 8.150 nan 0.000 0.482 427 G N -1.793 107.079 108.800 0.120 0.000 2.132 427 G HA2 -0.021 3.947 3.960 0.014 0.000 0.234 427 G HA3 -0.021 3.947 3.960 0.014 0.000 0.234 427 G C 0.534 175.626 174.900 0.321 0.000 0.989 427 G CA 0.116 45.343 45.100 0.211 0.000 0.676 427 G HN 1.388 nan 8.290 nan 0.000 0.522 428 G N 0.414 109.329 108.800 0.191 0.000 2.338 428 G HA2 0.536 4.505 3.960 0.014 0.000 0.298 428 G HA3 0.536 4.505 3.960 0.014 0.000 0.298 428 G C 0.722 175.584 174.900 -0.063 0.000 1.140 428 G CA -0.186 44.962 45.100 0.079 0.000 0.860 428 G HN 0.891 nan 8.290 nan 0.000 0.470 429 W N 2.305 123.437 121.300 -0.281 0.000 2.184 429 W HA 0.527 5.195 4.660 0.013 0.000 0.338 429 W C -0.828 175.462 176.519 -0.383 0.000 1.257 429 W CA -0.989 55.948 57.345 -0.680 0.000 1.243 429 W CB 0.621 29.727 29.460 -0.591 0.000 1.122 429 W HN 0.300 nan 8.180 nan 0.000 0.585 430 N N 2.680 121.281 118.700 -0.165 0.000 2.549 430 N HA 0.278 5.026 4.740 0.014 0.000 0.290 430 N C -1.461 174.071 175.510 0.037 0.000 1.122 430 N CA -0.544 52.415 53.050 -0.151 0.000 0.885 430 N CB 1.464 39.841 38.487 -0.183 0.000 1.455 430 N HN 0.433 nan 8.380 nan 0.000 0.521 431 I N 2.542 123.199 120.570 0.145 0.000 2.363 431 I HA 0.042 4.221 4.170 0.014 0.000 0.292 431 I C 0.599 176.736 176.117 0.034 0.000 1.075 431 I CA -0.267 61.128 61.300 0.158 0.000 1.333 431 I CB 0.483 38.626 38.000 0.237 0.000 1.415 431 I HN 0.150 nan 8.210 nan 0.000 0.502 432 E N 7.073 127.275 120.200 0.004 0.000 2.366 432 E HA 0.021 4.379 4.350 0.014 0.000 0.266 432 E C 0.442 177.002 176.600 -0.067 0.000 1.015 432 E CA 0.237 56.601 56.400 -0.059 0.000 0.906 432 E CB 0.950 30.604 29.700 -0.077 0.000 0.979 432 E HN 0.477 nan 8.360 nan 0.000 0.443 433 E N 1.909 122.051 120.200 -0.096 0.000 2.490 433 E HA 0.006 4.364 4.350 0.014 0.000 0.209 433 E C 0.443 176.967 176.600 -0.127 0.000 0.971 433 E CA 0.098 56.447 56.400 -0.085 0.000 0.988 433 E CB 0.487 30.151 29.700 -0.061 0.000 1.029 433 E HN 0.501 nan 8.360 nan 0.000 0.496 434 E N 0.301 120.368 120.200 -0.222 0.000 2.502 434 E HA 0.051 4.410 4.350 0.014 0.000 0.194 434 E C 1.017 177.330 176.600 -0.477 0.000 1.062 434 E CA 0.448 56.648 56.400 -0.333 0.000 0.867 434 E CB 0.359 29.802 29.700 -0.429 0.000 0.888 434 E HN 0.337 nan 8.360 nan 0.000 0.510 435 G N 1.027 109.619 108.800 -0.347 0.000 2.284 435 G HA2 -0.285 3.684 3.960 0.014 0.000 0.230 435 G HA3 -0.285 3.684 3.960 0.014 0.000 0.230 435 G C -0.030 174.680 174.900 -0.316 0.000 1.021 435 G CA 0.402 45.309 45.100 -0.320 0.000 0.619 435 G HN 0.356 nan 8.290 nan 0.000 0.510 436 Y N -1.612 118.491 120.300 -0.328 0.000 2.670 436 Y HA 0.873 5.432 4.550 0.015 0.000 0.334 436 Y C -0.693 175.143 175.900 -0.107 0.000 1.185 436 Y CA -1.140 56.841 58.100 -0.198 0.000 1.053 436 Y CB 1.139 39.443 38.460 -0.261 0.000 1.298 436 Y HN 0.442 nan 8.280 nan 0.000 0.459 437 Q N 1.352 121.248 119.800 0.160 0.000 2.522 437 Q HA 0.857 5.206 4.340 0.014 0.000 0.285 437 Q C -2.085 173.997 176.000 0.136 0.000 0.982 437 Q CA -0.255 55.610 55.803 0.103 0.000 0.805 437 Q CB 2.584 31.337 28.738 0.024 0.000 1.457 437 Q HN 1.311 nan 8.270 nan 0.000 0.394 438 A N 0.968 123.849 122.820 0.103 0.000 2.515 438 A HA 0.862 5.190 4.320 0.014 0.000 0.298 438 A C -1.277 176.341 177.584 0.056 0.000 1.059 438 A CA -0.033 52.055 52.037 0.084 0.000 0.698 438 A CB 1.352 20.404 19.000 0.087 0.000 1.289 438 A HN 1.206 nan 8.150 nan 0.000 0.404 439 V N -0.944 119.000 119.914 0.050 0.000 3.001 439 V HA 1.035 5.163 4.120 0.014 0.000 0.314 439 V C 0.333 176.445 176.094 0.029 0.000 1.099 439 V CA 0.102 62.423 62.300 0.034 0.000 0.989 439 V CB 0.925 32.768 31.823 0.034 0.000 1.040 439 V HN 2.910 nan 8.190 nan 0.000 0.434 440 G N 2.323 111.133 108.800 0.018 0.000 2.498 440 G HA2 0.041 4.009 3.960 0.014 0.000 0.651 440 G HA3 0.041 4.009 3.960 0.014 0.000 0.651 440 G C 0.580 175.491 174.900 0.019 0.000 1.284 440 G CA 0.360 45.471 45.100 0.018 0.000 0.950 440 G HN 2.314 nan 8.290 nan 0.000 0.511 441 S N -1.226 114.491 115.700 0.028 0.000 2.469 441 S HA 0.201 4.679 4.470 0.014 0.000 0.238 441 S C 1.999 176.647 174.600 0.080 0.000 0.998 441 S CA 1.858 60.082 58.200 0.040 0.000 0.957 441 S CB 0.048 63.274 63.200 0.045 0.000 0.764 441 S HN 2.183 nan 8.310 nan 0.000 0.514 442 G N 0.971 109.833 108.800 0.102 0.000 3.453 442 G HA2 0.264 4.232 3.960 0.014 0.000 0.263 442 G HA3 0.264 4.232 3.960 0.014 0.000 0.263 442 G C 1.212 176.185 174.900 0.122 0.000 1.060 442 G CA 0.343 45.567 45.100 0.206 0.000 0.793 442 G HN 0.609 nan 8.290 nan 0.000 0.532 443 S N 0.837 116.557 115.700 0.034 0.000 2.365 443 S HA -0.153 4.325 4.470 0.014 0.000 0.225 443 S C 2.209 176.794 174.600 -0.025 0.000 1.039 443 S CA 0.951 59.160 58.200 0.015 0.000 1.033 443 S CB -0.313 62.890 63.200 0.005 0.000 0.887 443 S HN 0.065 nan 8.310 nan 0.000 0.447 444 L N 0.761 121.894 121.223 -0.150 0.000 2.017 444 L HA 0.106 4.455 4.340 0.014 0.000 0.208 444 L C 2.476 179.224 176.870 -0.204 0.000 1.073 444 L CA 1.371 56.071 54.840 -0.233 0.000 0.745 444 L CB -1.881 39.948 42.059 -0.384 0.000 0.894 444 L HN 0.289 nan 8.230 nan 0.000 0.432 445 F N -0.170 119.788 119.950 0.013 0.000 2.134 445 F HA -0.144 4.388 4.527 0.008 0.000 0.299 445 F C 2.498 178.303 175.800 0.008 0.000 1.097 445 F CA 1.019 59.024 58.000 0.008 0.000 1.264 445 F CB -1.361 37.639 39.000 -0.000 0.000 1.001 445 F HN 0.067 nan 8.300 nan 0.000 0.479 446 A N 0.006 122.930 122.820 0.172 0.000 1.902 446 A HA -0.179 4.149 4.320 0.014 0.000 0.217 446 A C 2.263 179.866 177.584 0.032 0.000 1.181 446 A CA 1.558 53.653 52.037 0.097 0.000 0.623 446 A CB -0.600 18.453 19.000 0.088 0.000 0.818 446 A HN 0.322 nan 8.150 nan 0.000 0.443 447 K N -0.232 120.197 120.400 0.048 0.000 2.097 447 K HA -0.038 4.290 4.320 0.014 0.000 0.205 447 K C 2.218 178.834 176.600 0.026 0.000 1.050 447 K CA 1.377 57.708 56.287 0.073 0.000 0.938 447 K CB -0.135 32.457 32.500 0.153 0.000 0.718 447 K HN 0.417 nan 8.250 nan 0.000 0.442 448 S N 0.413 116.137 115.700 0.040 0.000 2.447 448 S HA -0.102 4.376 4.470 0.014 0.000 0.233 448 S C 1.931 176.545 174.600 0.022 0.000 1.006 448 S CA 1.126 59.352 58.200 0.044 0.000 0.957 448 S CB -0.018 63.220 63.200 0.064 0.000 0.773 448 S HN 0.302 nan 8.310 nan 0.000 0.507 449 S N 1.337 117.044 115.700 0.012 0.000 2.362 449 S HA 0.082 4.560 4.470 0.014 0.000 0.221 449 S C 1.908 176.459 174.600 -0.081 0.000 1.032 449 S CA 0.665 58.866 58.200 0.001 0.000 0.973 449 S CB -0.291 62.931 63.200 0.038 0.000 0.849 449 S HN 0.410 nan 8.310 nan 0.000 0.465 450 M N 1.122 120.593 119.600 -0.214 0.000 2.159 450 M HA -0.103 4.385 4.480 0.014 0.000 0.263 450 M C 2.340 178.348 176.300 -0.485 0.000 1.063 450 M CA 1.491 56.516 55.300 -0.457 0.000 1.110 450 M CB -0.371 31.678 32.600 -0.918 0.000 1.374 450 M HN 0.338 nan 8.290 nan 0.000 0.411 451 K N 0.520 120.713 120.400 -0.346 0.000 2.074 451 K HA -0.197 4.131 4.320 0.014 0.000 0.209 451 K C 1.757 178.385 176.600 0.045 0.000 1.048 451 K CA 1.363 57.641 56.287 -0.016 0.000 0.926 451 K CB 0.117 32.672 32.500 0.091 0.000 0.713 451 K HN 0.136 nan 8.250 nan 0.000 0.444 452 K N 0.137 120.544 120.400 0.013 0.000 2.365 452 K HA 0.023 4.351 4.320 0.014 0.000 0.197 452 K C 1.729 178.349 176.600 0.033 0.000 1.042 452 K CA 0.599 56.906 56.287 0.034 0.000 0.987 452 K CB 0.359 32.875 32.500 0.027 0.000 0.779 452 K HN 0.272 nan 8.250 nan 0.000 0.484 453 L N -1.143 120.092 121.223 0.020 0.000 2.638 453 L HA 0.098 4.447 4.340 0.014 0.000 0.232 453 L C 1.853 178.762 176.870 0.065 0.000 1.099 453 L CA -0.069 54.787 54.840 0.027 0.000 0.883 453 L CB -0.139 41.923 42.059 0.005 0.000 1.136 453 L HN -0.045 nan 8.230 nan 0.000 0.492 454 Y N 1.852 122.120 120.300 -0.053 0.000 2.256 454 Y HA -0.307 4.250 4.550 0.011 0.000 0.288 454 Y C 2.809 178.737 175.900 0.045 0.000 1.155 454 Y CA 1.425 59.529 58.100 0.005 0.000 1.203 454 Y CB -0.209 38.294 38.460 0.072 0.000 0.980 454 Y HN 0.285 nan 8.280 nan 0.000 0.530 455 S N -0.727 114.968 115.700 -0.008 0.000 2.465 455 S HA -0.246 4.232 4.470 0.014 0.000 0.241 455 S C 1.551 176.090 174.600 -0.102 0.000 1.000 455 S CA 1.391 59.549 58.200 -0.069 0.000 0.964 455 S CB -0.534 62.667 63.200 0.003 0.000 0.763 455 S HN 0.686 nan 8.310 nan 0.000 0.512 456 Q N 0.522 120.271 119.800 -0.085 0.000 2.451 456 Q HA 0.221 4.569 4.340 0.014 0.000 0.206 456 Q C -0.307 175.634 176.000 -0.099 0.000 0.947 456 Q CA 0.121 55.880 55.803 -0.072 0.000 0.937 456 Q CB 0.124 28.837 28.738 -0.042 0.000 1.025 456 Q HN 0.394 nan 8.270 nan 0.000 0.511 457 V N 2.142 121.950 119.914 -0.176 0.000 2.387 457 V HA 0.013 4.141 4.120 0.014 0.000 0.260 457 V C 1.097 177.117 176.094 -0.123 0.000 1.054 457 V CA 0.814 63.023 62.300 -0.152 0.000 0.967 457 V CB 0.800 32.493 31.823 -0.218 0.000 1.036 457 V HN 0.376 nan 8.190 nan 0.000 0.481 458 T N -0.535 113.985 114.554 -0.057 0.000 2.958 458 T HA 0.247 4.605 4.350 0.014 0.000 0.256 458 T C 0.164 174.882 174.700 0.030 0.000 0.983 458 T CA 0.327 62.414 62.100 -0.021 0.000 0.924 458 T CB 0.380 69.232 68.868 -0.028 0.000 1.136 458 T HN 0.679 nan 8.240 nan 0.000 0.506 459 D N -0.839 119.566 120.400 0.008 0.000 2.851 459 D HA 0.373 5.021 4.640 0.014 0.000 0.339 459 D C 1.349 177.443 176.300 -0.343 0.000 1.347 459 D CA -0.167 53.830 54.000 -0.005 0.000 0.888 459 D CB 0.508 41.291 40.800 -0.029 0.000 1.431 459 D HN -0.011 nan 8.370 nan 0.000 0.509 460 G N -0.373 108.022 108.800 -0.676 0.000 2.440 460 G HA2 -0.289 3.679 3.960 0.014 0.000 0.218 460 G HA3 -0.289 3.679 3.960 0.014 0.000 0.218 460 G C 1.040 175.624 174.900 -0.527 0.000 1.154 460 G CA 1.493 45.910 45.100 -1.138 0.000 0.767 460 G HN 0.621 nan 8.290 nan 0.000 0.552 461 D N 0.353 120.578 120.400 -0.292 0.000 2.097 461 D HA -0.134 4.514 4.640 0.014 0.000 0.197 461 D C 2.860 179.074 176.300 -0.143 0.000 0.984 461 D CA 1.765 55.658 54.000 -0.179 0.000 0.826 461 D CB -0.004 40.722 40.800 -0.123 0.000 0.973 461 D HN 0.383 nan 8.370 nan 0.000 0.460 462 S N -0.917 114.705 115.700 -0.131 0.000 2.402 462 S HA -0.042 4.437 4.470 0.014 0.000 0.229 462 S C 2.229 176.786 174.600 -0.071 0.000 1.021 462 S CA 0.946 59.093 58.200 -0.088 0.000 0.974 462 S CB -0.767 62.388 63.200 -0.074 0.000 0.800 462 S HN 0.307 nan 8.310 nan 0.000 0.484 463 G N 1.927 110.661 108.800 -0.110 0.000 2.404 463 G HA2 -0.081 3.887 3.960 0.014 0.000 0.215 463 G HA3 -0.081 3.887 3.960 0.014 0.000 0.215 463 G C 1.354 176.248 174.900 -0.010 0.000 1.174 463 G CA 0.905 45.990 45.100 -0.025 0.000 0.780 463 G HN 0.462 nan 8.290 nan 0.000 0.537 464 L N 0.677 121.850 121.223 -0.082 0.000 2.046 464 L HA 0.093 4.441 4.340 0.014 0.000 0.208 464 L C 2.700 179.558 176.870 -0.020 0.000 1.077 464 L CA 2.092 56.907 54.840 -0.042 0.000 0.747 464 L CB -0.584 41.430 42.059 -0.074 0.000 0.896 464 L HN 0.236 nan 8.230 nan 0.000 0.432 465 R N -1.036 119.441 120.500 -0.038 0.000 2.091 465 R HA -0.136 4.212 4.340 0.014 0.000 0.238 465 R C 2.016 178.312 176.300 -0.006 0.000 1.136 465 R CA 1.936 58.018 56.100 -0.031 0.000 0.959 465 R CB -0.265 30.007 30.300 -0.047 0.000 0.856 465 R HN 0.371 nan 8.270 nan 0.000 0.437 466 V N 0.906 120.825 119.914 0.009 0.000 2.453 466 V HA -0.161 3.967 4.120 0.014 0.000 0.247 466 V C 2.489 178.608 176.094 0.042 0.000 1.048 466 V CA 1.714 64.031 62.300 0.027 0.000 1.049 466 V CB -0.611 31.243 31.823 0.053 0.000 0.672 466 V HN 0.518 nan 8.190 nan 0.000 0.457 467 A N -0.047 122.807 122.820 0.057 0.000 1.908 467 A HA -0.166 4.162 4.320 0.014 0.000 0.218 467 A C 2.369 179.994 177.584 0.068 0.000 1.181 467 A CA 2.176 54.255 52.037 0.070 0.000 0.627 467 A CB -0.630 18.419 19.000 0.082 0.000 0.818 467 A HN 0.355 nan 8.150 nan 0.000 0.445 468 V N -0.328 119.621 119.914 0.059 0.000 2.453 468 V HA -0.207 3.921 4.120 0.014 0.000 0.247 468 V C 2.445 178.602 176.094 0.105 0.000 1.048 468 V CA 2.123 64.470 62.300 0.078 0.000 1.049 468 V CB -0.611 31.243 31.823 0.052 0.000 0.672 468 V HN 0.760 nan 8.190 nan 0.000 0.457 469 E N 0.303 120.544 120.200 0.069 0.000 2.106 469 E HA -0.165 4.193 4.350 0.014 0.000 0.192 469 E C 2.245 178.922 176.600 0.129 0.000 0.984 469 E CA 1.113 57.563 56.400 0.084 0.000 0.806 469 E CB -0.185 29.527 29.700 0.019 0.000 0.750 469 E HN 0.561 nan 8.360 nan 0.000 0.458 470 A N 0.960 123.831 122.820 0.084 0.000 1.902 470 A HA -0.165 4.163 4.320 0.014 0.000 0.217 470 A C 2.154 179.799 177.584 0.101 0.000 1.181 470 A CA 1.107 53.188 52.037 0.073 0.000 0.623 470 A CB -0.641 18.380 19.000 0.034 0.000 0.818 470 A HN 0.302 nan 8.150 nan 0.000 0.443 471 L N -2.340 118.948 121.223 0.109 0.000 2.046 471 L HA -0.189 4.159 4.340 0.014 0.000 0.208 471 L C 2.582 179.512 176.870 0.100 0.000 1.077 471 L CA 1.744 56.644 54.840 0.100 0.000 0.747 471 L CB -0.619 41.500 42.059 0.100 0.000 0.896 471 L HN 0.589 nan 8.230 nan 0.000 0.432 472 Y N 0.950 121.267 120.300 0.029 0.000 2.145 472 Y HA -0.308 4.247 4.550 0.008 0.000 0.286 472 Y C 2.411 178.312 175.900 0.001 0.000 1.145 472 Y CA 1.808 59.919 58.100 0.018 0.000 1.148 472 Y CB -0.130 38.343 38.460 0.021 0.000 0.981 472 Y HN 0.204 nan 8.280 nan 0.000 0.507 473 D N -0.184 120.293 120.400 0.129 0.000 2.144 473 D HA -0.158 4.490 4.640 0.014 0.000 0.200 473 D C 2.227 178.503 176.300 -0.040 0.000 0.978 473 D CA 1.261 55.288 54.000 0.045 0.000 0.833 473 D CB -0.295 40.570 40.800 0.108 0.000 0.961 473 D HN 0.495 nan 8.370 nan 0.000 0.470 474 A N 1.164 124.000 122.820 0.026 0.000 1.902 474 A HA -0.075 4.254 4.320 0.014 0.000 0.217 474 A C 2.327 179.868 177.584 -0.072 0.000 1.181 474 A CA 2.153 54.228 52.037 0.065 0.000 0.623 474 A CB -0.580 18.484 19.000 0.106 0.000 0.818 474 A HN 0.242 nan 8.150 nan 0.000 0.443 475 A N -0.461 122.278 122.820 -0.134 0.000 1.930 475 A HA -0.137 4.191 4.320 0.014 0.000 0.217 475 A C 1.837 179.255 177.584 -0.277 0.000 1.175 475 A CA 1.940 53.861 52.037 -0.193 0.000 0.627 475 A CB -0.593 18.277 19.000 -0.216 0.000 0.815 475 A HN 0.461 nan 8.150 nan 0.000 0.443 476 D N -0.237 119.942 120.400 -0.367 0.000 2.178 476 D HA -0.119 4.529 4.640 0.014 0.000 0.201 476 D C 0.876 176.979 176.300 -0.329 0.000 0.980 476 D CA 1.402 55.192 54.000 -0.350 0.000 0.842 476 D CB -0.022 40.586 40.800 -0.320 0.000 0.948 476 D HN 0.406 nan 8.370 nan 0.000 0.472 477 D N -1.027 119.094 120.400 -0.464 0.000 2.454 477 D HA 0.045 4.693 4.640 0.014 0.000 0.214 477 D C -0.347 175.611 176.300 -0.570 0.000 1.088 477 D CA 0.074 53.645 54.000 -0.716 0.000 0.855 477 D CB 0.491 40.395 40.800 -1.493 0.000 1.025 477 D HN 0.183 nan 8.370 nan 0.000 0.502 478 D N -0.075 120.141 120.400 -0.306 0.000 2.471 478 D HA 0.081 4.729 4.640 0.014 0.000 0.245 478 D C 1.119 177.386 176.300 -0.055 0.000 1.116 478 D CA -0.413 53.556 54.000 -0.051 0.000 0.853 478 D CB 1.399 42.284 40.800 0.141 0.000 1.123 478 D HN -0.196 nan 8.370 nan 0.000 0.540 479 S N 2.458 118.132 115.700 -0.043 0.000 2.500 479 S HA -0.095 4.383 4.470 0.014 0.000 0.239 479 S C 1.666 176.251 174.600 -0.025 0.000 0.989 479 S CA 0.612 58.786 58.200 -0.043 0.000 0.951 479 S CB -0.073 63.107 63.200 -0.034 0.000 0.759 479 S HN 0.444 nan 8.310 nan 0.000 0.523 480 A N 0.535 123.353 122.820 -0.004 0.000 2.275 480 A HA 0.365 4.693 4.320 0.014 0.000 0.212 480 A C 0.883 178.468 177.584 0.002 0.000 1.201 480 A CA 0.141 52.180 52.037 0.003 0.000 0.843 480 A CB -0.107 18.904 19.000 0.017 0.000 0.873 480 A HN 0.441 nan 8.150 nan 0.000 0.492 481 T N 0.284 114.834 114.554 -0.006 0.000 2.823 481 T HA 0.534 4.892 4.350 0.014 0.000 0.279 481 T C 0.262 174.940 174.700 -0.037 0.000 0.998 481 T CA -0.030 62.066 62.100 -0.008 0.000 0.994 481 T CB 1.597 70.470 68.868 0.008 0.000 0.960 481 T HN 0.302 nan 8.240 nan 0.000 0.448 482 G N 1.358 110.139 108.800 -0.032 0.000 2.325 482 G HA2 0.549 4.517 3.960 0.014 0.000 0.298 482 G HA3 0.549 4.517 3.960 0.014 0.000 0.298 482 G C 0.431 175.295 174.900 -0.059 0.000 1.134 482 G CA -0.597 44.474 45.100 -0.050 0.000 0.876 482 G HN 0.869 nan 8.290 nan 0.000 0.452 483 G N 1.697 110.442 108.800 -0.092 0.000 2.580 483 G HA2 0.536 4.504 3.960 0.014 0.000 0.278 483 G HA3 0.536 4.504 3.960 0.014 0.000 0.278 483 G C -2.436 172.438 174.900 -0.044 0.000 1.212 483 G CA -1.059 43.986 45.100 -0.091 0.000 0.939 483 G HN 0.504 nan 8.290 nan 0.000 0.513 484 P HA 0.120 nan 4.420 nan 0.000 0.267 484 P C -0.823 176.375 177.300 -0.170 0.000 1.205 484 P CA 0.098 63.173 63.100 -0.042 0.000 0.765 484 P CB 0.804 32.649 31.700 0.241 0.000 0.828 485 D N 3.481 123.649 120.400 -0.388 0.000 2.467 485 D HA 0.108 4.756 4.640 0.014 0.000 0.220 485 D C 1.013 177.110 176.300 -0.338 0.000 1.103 485 D CA -0.171 53.661 54.000 -0.281 0.000 0.886 485 D CB 0.352 41.012 40.800 -0.233 0.000 1.025 485 D HN 0.209 nan 8.370 nan 0.000 0.514 486 L N 2.504 123.636 121.223 -0.151 0.000 2.201 486 L HA -0.105 4.244 4.340 0.014 0.000 0.212 486 L C 2.242 179.101 176.870 -0.018 0.000 1.105 486 L CA 0.414 55.239 54.840 -0.025 0.000 0.775 486 L CB -0.146 41.954 42.059 0.068 0.000 0.913 486 L HN 0.288 nan 8.230 nan 0.000 0.440 487 V N 0.070 119.959 119.914 -0.041 0.000 2.307 487 V HA -0.232 3.896 4.120 0.014 0.000 0.245 487 V C 2.410 178.483 176.094 -0.034 0.000 1.045 487 V CA 1.774 64.059 62.300 -0.025 0.000 1.024 487 V CB -0.504 31.303 31.823 -0.027 0.000 0.651 487 V HN 0.430 nan 8.190 nan 0.000 0.449 488 R N -0.176 120.282 120.500 -0.070 0.000 2.297 488 R HA 0.231 4.579 4.340 0.014 0.000 0.197 488 R C 1.474 177.732 176.300 -0.071 0.000 0.943 488 R CA 0.635 56.696 56.100 -0.065 0.000 1.038 488 R CB 0.128 30.382 30.300 -0.077 0.000 0.957 488 R HN 0.593 nan 8.270 nan 0.000 0.484 489 G N 2.036 110.767 108.800 -0.114 0.000 2.246 489 G HA2 -0.260 3.708 3.960 0.014 0.000 0.273 489 G HA3 -0.260 3.708 3.960 0.014 0.000 0.273 489 G C -0.059 174.721 174.900 -0.199 0.000 1.055 489 G CA -0.026 45.047 45.100 -0.045 0.000 0.851 489 G HN 0.241 nan 8.290 nan 0.000 0.500 490 I N -0.395 119.858 120.570 -0.529 0.000 2.378 490 I HA 0.692 4.870 4.170 0.014 0.000 0.291 490 I C -0.003 175.659 176.117 -0.759 0.000 0.992 490 I CA -0.940 60.125 61.300 -0.392 0.000 1.154 490 I CB 1.114 38.991 38.000 -0.204 0.000 1.315 490 I HN -0.003 nan 8.210 nan 0.000 0.448 491 F N 5.432 125.389 119.950 0.012 0.000 2.611 491 F HA 0.577 5.111 4.527 0.012 0.000 0.324 491 F C -2.271 173.537 175.800 0.013 0.000 1.061 491 F CA -2.436 55.574 58.000 0.018 0.000 0.954 491 F CB 1.062 40.071 39.000 0.015 0.000 1.301 491 F HN 0.176 nan 8.300 nan 0.000 0.482 492 P HA 0.095 nan 4.420 nan 0.000 0.268 492 P C -0.480 176.881 177.300 0.101 0.000 1.208 492 P CA -0.032 63.137 63.100 0.116 0.000 0.777 492 P CB 0.441 32.213 31.700 0.120 0.000 0.875 493 T N -0.838 113.745 114.554 0.048 0.000 2.927 493 T HA 0.811 5.169 4.350 0.014 0.000 0.281 493 T C -0.524 174.186 174.700 0.017 0.000 0.998 493 T CA -0.745 61.367 62.100 0.019 0.000 1.019 493 T CB 1.389 70.235 68.868 -0.036 0.000 1.061 493 T HN 0.458 nan 8.240 nan 0.000 0.518 494 A N 0.739 123.564 122.820 0.009 0.000 2.589 494 A HA 0.678 5.007 4.320 0.014 0.000 0.296 494 A C -1.256 176.340 177.584 0.020 0.000 1.062 494 A CA -0.798 51.252 52.037 0.022 0.000 0.686 494 A CB 1.610 20.630 19.000 0.032 0.000 1.282 494 A HN 0.898 nan 8.150 nan 0.000 0.404 495 V N 2.045 121.984 119.914 0.043 0.000 2.680 495 V HA 0.645 4.773 4.120 0.014 0.000 0.309 495 V C -0.579 175.567 176.094 0.087 0.000 1.052 495 V CA -0.455 61.879 62.300 0.056 0.000 0.908 495 V CB 1.842 33.705 31.823 0.067 0.000 1.001 495 V HN 0.832 nan 8.190 nan 0.000 0.431 496 I N 5.244 125.866 120.570 0.087 0.000 2.498 496 I HA 0.616 4.794 4.170 0.014 0.000 0.290 496 I C -1.257 174.938 176.117 0.131 0.000 1.032 496 I CA -0.575 60.808 61.300 0.138 0.000 1.073 496 I CB 1.344 39.406 38.000 0.103 0.000 1.251 496 I HN 0.560 nan 8.210 nan 0.000 0.426 497 I N 7.055 127.727 120.570 0.170 0.000 2.436 497 I HA 0.482 4.660 4.170 0.014 0.000 0.289 497 I C -1.175 174.971 176.117 0.048 0.000 1.010 497 I CA -0.503 60.865 61.300 0.113 0.000 1.098 497 I CB 1.657 39.765 38.000 0.180 0.000 1.266 497 I HN 0.545 nan 8.210 nan 0.000 0.434 498 D N 4.655 124.965 120.400 -0.149 0.000 2.837 498 D HA 0.438 5.086 4.640 0.014 0.000 0.294 498 D C 0.813 176.563 176.300 -0.918 0.000 1.158 498 D CA -0.528 53.145 54.000 -0.544 0.000 1.073 498 D CB 0.827 41.517 40.800 -0.184 0.000 1.419 498 D HN 0.363 nan 8.370 nan 0.000 0.584 499 A N -0.594 121.651 122.820 -0.958 0.000 2.076 499 A HA -0.144 4.184 4.320 0.014 0.000 0.220 499 A C 1.158 178.715 177.584 -0.046 0.000 1.160 499 A CA 1.701 53.443 52.037 -0.493 0.000 0.653 499 A CB -0.736 18.155 19.000 -0.182 0.000 0.801 499 A HN 0.516 nan 8.150 nan 0.000 0.455 500 D N -0.931 119.416 120.400 -0.088 0.000 2.339 500 D HA 0.363 5.011 4.640 0.014 0.000 0.217 500 D C 1.068 177.295 176.300 -0.121 0.000 1.050 500 D CA 1.217 55.193 54.000 -0.041 0.000 0.856 500 D CB 0.222 40.995 40.800 -0.046 0.000 0.922 500 D HN 0.613 nan 8.370 nan 0.000 0.518 501 G N 0.498 109.178 108.800 -0.201 0.000 2.498 501 G HA2 0.128 4.096 3.960 0.014 0.000 0.651 501 G HA3 0.128 4.096 3.960 0.014 0.000 0.651 501 G C -0.779 173.983 174.900 -0.229 0.000 1.284 501 G CA -0.506 44.307 45.100 -0.479 0.000 0.950 501 G HN 0.325 nan 8.290 nan 0.000 0.511 502 A N -0.687 122.005 122.820 -0.214 0.000 2.320 502 A HA 0.881 5.209 4.320 0.014 0.000 0.287 502 A C 0.577 178.134 177.584 -0.044 0.000 1.181 502 A CA 0.393 52.392 52.037 -0.062 0.000 0.831 502 A CB 0.666 19.656 19.000 -0.016 0.000 1.102 502 A HN 2.399 nan 8.150 nan 0.000 0.513 503 V N 0.268 120.177 119.914 -0.009 0.000 2.841 503 V HA 0.520 4.648 4.120 0.014 0.000 0.310 503 V C -0.957 175.142 176.094 0.010 0.000 1.090 503 V CA -1.143 61.153 62.300 -0.007 0.000 0.930 503 V CB 2.012 33.825 31.823 -0.016 0.000 1.014 503 V HN 0.729 nan 8.190 nan 0.000 0.425 504 D N 2.889 123.293 120.400 0.007 0.000 2.383 504 D HA 0.299 4.947 4.640 0.014 0.000 0.252 504 D C 0.151 176.451 176.300 0.000 0.000 1.166 504 D CA 0.249 54.252 54.000 0.005 0.000 0.879 504 D CB 1.972 42.774 40.800 0.003 0.000 1.164 504 D HN 0.544 nan 8.370 nan 0.000 0.462 505 V N 5.009 124.923 119.914 0.001 0.000 2.572 505 V HA 0.098 4.226 4.120 0.014 0.000 0.291 505 V C -1.773 174.314 176.094 -0.012 0.000 1.039 505 V CA -1.190 61.105 62.300 -0.008 0.000 1.055 505 V CB 0.660 32.479 31.823 -0.007 0.000 0.969 505 V HN 0.411 nan 8.190 nan 0.000 0.482 506 P HA 0.066 nan 4.420 nan 0.000 0.268 506 P C 0.917 178.200 177.300 -0.029 0.000 1.205 506 P CA -0.103 62.985 63.100 -0.021 0.000 0.771 506 P CB 0.591 32.274 31.700 -0.029 0.000 0.858 507 E N 1.937 122.129 120.200 -0.013 0.000 2.130 507 E HA -0.230 4.128 4.350 0.014 0.000 0.196 507 E C 1.492 178.028 176.600 -0.107 0.000 0.998 507 E CA 1.931 58.324 56.400 -0.012 0.000 0.806 507 E CB -0.032 29.699 29.700 0.052 0.000 0.738 507 E HN 0.546 nan 8.360 nan 0.000 0.459 508 S N 0.443 116.085 115.700 -0.096 0.000 2.368 508 S HA -0.204 4.274 4.470 0.014 0.000 0.225 508 S C 2.040 176.540 174.600 -0.168 0.000 1.030 508 S CA 1.192 59.311 58.200 -0.136 0.000 0.999 508 S CB -0.371 62.780 63.200 -0.082 0.000 0.844 508 S HN 0.107 nan 8.310 nan 0.000 0.459 509 R N 1.564 121.989 120.500 -0.125 0.000 2.075 509 R HA 0.206 4.555 4.340 0.014 0.000 0.232 509 R C 2.111 178.320 176.300 -0.153 0.000 1.126 509 R CA 1.603 57.631 56.100 -0.119 0.000 0.963 509 R CB -1.097 29.152 30.300 -0.084 0.000 0.858 509 R HN 0.606 nan 8.270 nan 0.000 0.435 510 I N 0.215 120.692 120.570 -0.156 0.000 2.286 510 I HA -0.232 3.946 4.170 0.014 0.000 0.248 510 I C 2.276 178.179 176.117 -0.357 0.000 1.115 510 I CA 1.334 62.540 61.300 -0.157 0.000 1.392 510 I CB -0.396 37.571 38.000 -0.056 0.000 1.065 510 I HN 0.251 nan 8.210 nan 0.000 0.418 511 A N 0.559 123.000 122.820 -0.633 0.000 1.877 511 A HA -0.239 4.089 4.320 0.014 0.000 0.216 511 A C 2.211 179.474 177.584 -0.534 0.000 1.186 511 A CA 1.842 53.200 52.037 -1.131 0.000 0.620 511 A CB -0.596 17.767 19.000 -1.063 0.000 0.822 511 A HN 0.440 nan 8.150 nan 0.000 0.443 512 E N -0.128 119.885 120.200 -0.312 0.000 2.077 512 E HA -0.137 4.221 4.350 0.014 0.000 0.193 512 E C 1.962 178.472 176.600 -0.150 0.000 0.989 512 E CA 1.200 57.488 56.400 -0.186 0.000 0.800 512 E CB -0.306 29.314 29.700 -0.133 0.000 0.746 512 E HN 0.620 nan 8.360 nan 0.000 0.452 513 L N 0.510 121.646 121.223 -0.146 0.000 2.046 513 L HA -0.196 4.152 4.340 0.014 0.000 0.208 513 L C 2.558 179.371 176.870 -0.094 0.000 1.077 513 L CA 1.075 55.852 54.840 -0.105 0.000 0.747 513 L CB -0.472 41.536 42.059 -0.085 0.000 0.896 513 L HN 0.168 nan 8.230 nan 0.000 0.432 514 A N -0.064 122.704 122.820 -0.087 0.000 1.930 514 A HA -0.158 4.170 4.320 0.014 0.000 0.217 514 A C 2.390 179.958 177.584 -0.026 0.000 1.175 514 A CA 1.197 53.232 52.037 -0.004 0.000 0.627 514 A CB -0.378 18.733 19.000 0.185 0.000 0.815 514 A HN 0.316 nan 8.150 nan 0.000 0.443 515 R N -0.562 119.910 120.500 -0.048 0.000 2.090 515 R HA -0.012 4.336 4.340 0.014 0.000 0.228 515 R C 2.463 178.724 176.300 -0.065 0.000 1.110 515 R CA 1.085 57.169 56.100 -0.028 0.000 0.973 515 R CB -0.415 29.868 30.300 -0.029 0.000 0.869 515 R HN 0.493 nan 8.270 nan 0.000 0.440 516 A N 1.258 124.027 122.820 -0.084 0.000 1.933 516 A HA -0.130 4.198 4.320 0.014 0.000 0.218 516 A C 2.123 179.636 177.584 -0.119 0.000 1.175 516 A CA 1.140 53.125 52.037 -0.087 0.000 0.628 516 A CB -0.407 18.546 19.000 -0.079 0.000 0.814 516 A HN 0.157 nan 8.150 nan 0.000 0.444 517 I N -0.303 120.168 120.570 -0.166 0.000 2.226 517 I HA -0.263 3.915 4.170 0.014 0.000 0.245 517 I C 2.260 178.168 176.117 -0.348 0.000 1.100 517 I CA 1.340 62.478 61.300 -0.270 0.000 1.374 517 I CB -0.232 37.558 38.000 -0.351 0.000 1.057 517 I HN 0.308 nan 8.210 nan 0.000 0.413 518 I N 0.258 120.639 120.570 -0.315 0.000 2.252 518 I HA -0.258 3.920 4.170 0.014 0.000 0.245 518 I C 2.333 178.391 176.117 -0.099 0.000 1.102 518 I CA 1.450 62.622 61.300 -0.213 0.000 1.385 518 I CB -0.374 37.589 38.000 -0.062 0.000 1.064 518 I HN 0.242 nan 8.210 nan 0.000 0.414 519 E N 0.386 120.538 120.200 -0.080 0.000 2.150 519 E HA -0.177 4.182 4.350 0.014 0.000 0.193 519 E C 2.247 178.817 176.600 -0.050 0.000 0.985 519 E CA 1.531 57.902 56.400 -0.048 0.000 0.814 519 E CB -0.085 29.592 29.700 -0.039 0.000 0.752 519 E HN 0.495 nan 8.360 nan 0.000 0.466 520 S N 0.558 116.214 115.700 -0.073 0.000 2.461 520 S HA -0.005 4.473 4.470 0.014 0.000 0.228 520 S C 1.850 176.419 174.600 -0.052 0.000 1.005 520 S CA 0.203 58.367 58.200 -0.060 0.000 0.942 520 S CB 0.098 63.259 63.200 -0.066 0.000 0.776 520 S HN 0.056 nan 8.310 nan 0.000 0.514 521 R N 1.735 122.195 120.500 -0.067 0.000 2.153 521 R HA 0.306 4.654 4.340 0.014 0.000 0.218 521 R C 1.066 177.366 176.300 -0.000 0.000 1.072 521 R CA 0.353 56.438 56.100 -0.026 0.000 0.990 521 R CB -1.089 29.206 30.300 -0.008 0.000 0.889 521 R HN 0.428 nan 8.270 nan 0.000 0.452 522 S N 0.000 115.696 115.700 -0.006 0.000 2.498 522 S HA 0.000 4.478 4.470 0.014 0.000 0.327 522 S CA 0.000 58.202 58.200 0.004 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