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 3mix_1_A DATA FIRST_RESID 318 DATA SEQUENCE EILEEEAEVD ELKSPESVVQ LLHIDPIEFE FGYGLIPLAD ANQGGDLLDR DATA SEQUENCE IVMIRRQLAL ELGLVIPVVR IRDNIALQPN EYRLKIKGNE VAKGELLLDH DATA SEQUENCE YLAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXTVVDPAS DATA SEQUENCE VVSTHITEKI KQHAHELIGR QETKQLIDHL KESYPVLVEE VTPNPLSVGD DATA SEQUENCE IQKVLAKLLK EKVSIRNLVT IFETLADYGK LTTDSDLLTE YTRQALAKQI DATA SEQUENCE TAQFAKENEV LKVVTCSGRV EKAIADGVQX XXXXXYLSLE PDISESIVRS DATA SEQUENCE VAKEAEQLSL RQETAILLCS PPVRMYVKQL LERYFPDLPV LSYNELEANV DATA SEQUENCE EVQSIGVVD 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 318 E HA 0.000 nan 4.350 nan 0.000 0.291 318 E C 0.000 176.579 176.600 -0.035 0.000 1.382 318 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 318 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 319 I N 1.913 122.454 120.570 -0.048 0.000 2.617 319 I HA -0.057 4.123 4.170 0.016 0.000 0.256 319 I C 2.088 178.175 176.117 -0.049 0.000 1.167 319 I CA 0.623 61.891 61.300 -0.055 0.000 1.469 319 I CB 0.167 38.122 38.000 -0.076 0.000 1.098 319 I HN 0.128 nan 8.210 nan 0.000 0.436 320 L N 0.497 121.692 121.223 -0.046 0.000 2.083 320 L HA -0.205 4.144 4.340 0.016 0.000 0.209 320 L C 2.529 179.396 176.870 -0.004 0.000 1.083 320 L CA 1.042 55.871 54.840 -0.018 0.000 0.752 320 L CB -0.510 41.545 42.059 -0.005 0.000 0.899 320 L HN 0.211 nan 8.230 nan 0.000 0.433 321 E N -0.049 120.144 120.200 -0.012 0.000 2.085 321 E HA -0.295 4.065 4.350 0.016 0.000 0.194 321 E C 1.950 178.544 176.600 -0.010 0.000 0.994 321 E CA 1.350 57.745 56.400 -0.009 0.000 0.801 321 E CB -0.165 29.528 29.700 -0.012 0.000 0.743 321 E HN 0.543 nan 8.360 nan 0.000 0.453 322 E N 0.698 120.889 120.200 -0.016 0.000 2.047 322 E HA -0.182 4.177 4.350 0.016 0.000 0.191 322 E C 2.132 178.724 176.600 -0.012 0.000 0.987 322 E CA 0.799 57.189 56.400 -0.016 0.000 0.799 322 E CB 0.048 29.734 29.700 -0.023 0.000 0.752 322 E HN 0.250 nan 8.360 nan 0.000 0.449 323 E N 0.002 120.195 120.200 -0.011 0.000 2.070 323 E HA -0.271 4.089 4.350 0.016 0.000 0.197 323 E C 1.905 178.509 176.600 0.006 0.000 1.004 323 E CA 1.279 57.679 56.400 -0.000 0.000 0.805 323 E CB -0.140 29.571 29.700 0.018 0.000 0.744 323 E HN 0.304 nan 8.360 nan 0.000 0.451 324 A N 0.678 123.503 122.820 0.008 0.000 1.877 324 A HA -0.216 4.113 4.320 0.016 0.000 0.216 324 A C 2.059 179.642 177.584 -0.001 0.000 1.186 324 A CA 1.822 53.862 52.037 0.005 0.000 0.620 324 A CB -0.527 18.477 19.000 0.006 0.000 0.822 324 A HN 0.287 nan 8.150 nan 0.000 0.443 325 E N -0.298 119.899 120.200 -0.004 0.000 2.072 325 E HA -0.059 4.300 4.350 0.016 0.000 0.190 325 E C 1.876 178.472 176.600 -0.007 0.000 0.982 325 E CA 1.218 57.614 56.400 -0.006 0.000 0.803 325 E CB -0.380 29.316 29.700 -0.007 0.000 0.755 325 E HN 0.209 nan 8.360 nan 0.000 0.453 326 V N 1.419 121.328 119.914 -0.008 0.000 2.233 326 V HA -0.205 3.924 4.120 0.016 0.000 0.247 326 V C 0.999 177.088 176.094 -0.009 0.000 1.050 326 V CA 1.911 64.206 62.300 -0.009 0.000 1.010 326 V CB -0.460 31.357 31.823 -0.010 0.000 0.637 326 V HN 0.306 nan 8.190 nan 0.000 0.444 327 D N 0.170 120.566 120.400 -0.008 0.000 2.356 327 D HA 0.036 4.686 4.640 0.016 0.000 0.258 327 D C 1.333 177.628 176.300 -0.007 0.000 1.279 327 D CA 0.082 54.077 54.000 -0.008 0.000 1.016 327 D CB 0.147 40.943 40.800 -0.007 0.000 1.107 327 D HN 0.443 nan 8.370 nan 0.000 0.544 328 E N 0.196 120.391 120.200 -0.008 0.000 2.479 328 E HA -0.018 4.342 4.350 0.016 0.000 0.193 328 E C 0.363 176.959 176.600 -0.008 0.000 1.049 328 E CA -0.083 56.312 56.400 -0.008 0.000 0.870 328 E CB -0.387 29.308 29.700 -0.008 0.000 0.944 328 E HN 0.356 nan 8.360 nan 0.000 0.492 329 L N 2.913 124.131 121.223 -0.007 0.000 2.827 329 L HA -0.046 4.304 4.340 0.016 0.000 0.280 329 L C 1.481 178.347 176.870 -0.007 0.000 1.122 329 L CA 0.379 55.214 54.840 -0.008 0.000 1.044 329 L CB -0.224 41.831 42.059 -0.006 0.000 1.402 329 L HN 0.169 nan 8.230 nan 0.000 0.467 330 K N 0.774 121.169 120.400 -0.007 0.000 2.567 330 K HA 0.073 4.403 4.320 0.016 0.000 0.199 330 K C 0.674 177.270 176.600 -0.007 0.000 1.412 330 K CA 0.215 56.498 56.287 -0.006 0.000 1.020 330 K CB 0.013 32.510 32.500 -0.006 0.000 1.487 330 K HN 0.426 nan 8.250 nan 0.000 0.531 331 S N 1.896 117.591 115.700 -0.008 0.000 2.603 331 S HA 0.298 4.777 4.470 0.016 0.000 0.268 331 S C -1.856 172.739 174.600 -0.009 0.000 1.317 331 S CA -0.878 57.317 58.200 -0.008 0.000 1.012 331 S CB 1.402 64.597 63.200 -0.008 0.000 0.926 331 S HN -0.114 nan 8.310 nan 0.000 0.539 332 P HA -0.124 nan 4.420 nan 0.000 0.216 332 P C 0.907 178.200 177.300 -0.012 0.000 1.150 332 P CA 1.410 64.504 63.100 -0.009 0.000 0.843 332 P CB -0.027 31.668 31.700 -0.008 0.000 0.787 333 E N -0.802 119.391 120.200 -0.012 0.000 2.152 333 E HA -0.100 4.260 4.350 0.016 0.000 0.192 333 E C 2.041 178.629 176.600 -0.019 0.000 0.983 333 E CA 1.558 57.950 56.400 -0.015 0.000 0.818 333 E CB -0.698 28.994 29.700 -0.013 0.000 0.758 333 E HN 0.319 nan 8.360 nan 0.000 0.467 334 S N -0.494 115.195 115.700 -0.018 0.000 2.503 334 S HA 0.038 4.518 4.470 0.016 0.000 0.217 334 S C 1.916 176.502 174.600 -0.024 0.000 0.999 334 S CA 0.032 58.219 58.200 -0.022 0.000 0.914 334 S CB 0.047 63.237 63.200 -0.017 0.000 0.782 334 S HN 0.066 nan 8.310 nan 0.000 0.520 335 V N 2.345 122.248 119.914 -0.019 0.000 2.515 335 V HA -0.106 4.023 4.120 0.016 0.000 0.250 335 V C 2.569 178.648 176.094 -0.025 0.000 1.058 335 V CA 1.492 63.782 62.300 -0.017 0.000 1.064 335 V CB -0.720 31.097 31.823 -0.011 0.000 0.675 335 V HN 0.522 nan 8.190 nan 0.000 0.461 336 V N -0.402 119.494 119.914 -0.030 0.000 2.453 336 V HA -0.304 3.825 4.120 0.016 0.000 0.252 336 V C 2.498 178.550 176.094 -0.070 0.000 1.068 336 V CA 1.701 63.977 62.300 -0.040 0.000 1.070 336 V CB -0.927 30.873 31.823 -0.037 0.000 0.664 336 V HN 0.517 nan 8.190 nan 0.000 0.461 337 Q N -0.139 119.612 119.800 -0.082 0.000 2.226 337 Q HA -0.034 4.315 4.340 0.016 0.000 0.204 337 Q C 2.249 178.124 176.000 -0.209 0.000 0.975 337 Q CA 1.158 56.874 55.803 -0.145 0.000 0.866 337 Q CB -0.462 28.210 28.738 -0.109 0.000 0.915 337 Q HN 0.589 nan 8.270 nan 0.000 0.440 338 L N 0.309 121.480 121.223 -0.087 0.000 2.261 338 L HA -0.107 4.242 4.340 0.016 0.000 0.216 338 L C 0.719 177.611 176.870 0.036 0.000 1.114 338 L CA 0.418 55.259 54.840 0.001 0.000 0.777 338 L CB -0.259 41.818 42.059 0.031 0.000 0.910 338 L HN 0.118 nan 8.230 nan 0.000 0.440 339 L N 0.780 121.974 121.223 -0.048 0.000 2.334 339 L HA 0.135 4.484 4.340 0.016 0.000 0.286 339 L C -0.028 176.804 176.870 -0.063 0.000 1.108 339 L CA -0.171 54.663 54.840 -0.009 0.000 0.875 339 L CB -0.220 41.829 42.059 -0.017 0.000 1.246 339 L HN 0.096 nan 8.230 nan 0.000 0.439 340 H N 5.148 124.208 119.070 -0.016 0.000 2.723 340 H HA 0.174 4.740 4.556 0.016 0.000 0.294 340 H C 0.563 175.882 175.328 -0.016 0.000 1.079 340 H CA -0.105 55.933 56.048 -0.017 0.000 1.411 340 H CB 1.806 31.555 29.762 -0.022 0.000 1.439 340 H HN 0.662 nan 8.280 nan 0.000 0.474 341 I N -1.081 119.521 120.570 0.055 0.000 4.240 341 I HA 0.201 4.381 4.170 0.016 0.000 0.331 341 I C -0.159 175.976 176.117 0.030 0.000 1.381 341 I CA -0.527 60.794 61.300 0.035 0.000 1.136 341 I CB 0.196 38.203 38.000 0.011 0.000 1.137 341 I HN 0.133 nan 8.210 nan 0.000 0.411 342 D N 4.889 125.315 120.400 0.043 0.000 2.488 342 D HA 0.063 4.713 4.640 0.016 0.000 0.238 342 D C -1.374 174.943 176.300 0.028 0.000 1.138 342 D CA -0.673 53.349 54.000 0.036 0.000 0.873 342 D CB 0.496 41.328 40.800 0.054 0.000 1.183 342 D HN 0.123 nan 8.370 nan 0.000 0.458 343 P HA -0.059 nan 4.420 nan 0.000 0.217 343 P C -0.002 177.299 177.300 0.002 0.000 1.150 343 P CA 1.092 64.194 63.100 0.004 0.000 0.832 343 P CB 0.355 32.057 31.700 0.002 0.000 0.787 344 I N -0.874 119.707 120.570 0.018 0.000 2.571 344 I HA 0.305 4.485 4.170 0.016 0.000 0.289 344 I C -0.496 175.658 176.117 0.061 0.000 1.115 344 I CA -0.653 60.663 61.300 0.027 0.000 1.045 344 I CB 2.744 40.758 38.000 0.024 0.000 1.238 344 I HN -0.257 nan 8.210 nan 0.000 0.424 345 E N 5.415 125.658 120.200 0.072 0.000 2.234 345 E HA 0.440 4.800 4.350 0.016 0.000 0.266 345 E C -1.609 175.090 176.600 0.164 0.000 0.877 345 E CA -0.690 55.774 56.400 0.107 0.000 0.758 345 E CB 3.191 32.930 29.700 0.065 0.000 1.170 345 E HN 0.393 nan 8.360 nan 0.000 0.415 346 F N 2.631 122.621 119.950 0.066 0.000 2.427 346 F HA 0.332 4.868 4.527 0.016 0.000 0.348 346 F C -0.509 175.408 175.800 0.195 0.000 1.125 346 F CA -0.365 57.701 58.000 0.111 0.000 0.989 346 F CB 0.936 39.988 39.000 0.088 0.000 1.165 346 F HN 0.334 nan 8.300 nan 0.000 0.442 347 E N 6.494 126.498 120.200 -0.326 0.000 2.212 347 E HA 0.486 4.845 4.350 0.016 0.000 0.268 347 E C -1.486 174.936 176.600 -0.296 0.000 0.902 347 E CA -0.845 55.401 56.400 -0.257 0.000 0.779 347 E CB 2.410 31.982 29.700 -0.214 0.000 1.172 347 E HN 0.490 nan 8.360 nan 0.000 0.409 348 F N -1.040 118.771 119.950 -0.232 0.000 2.613 348 F HA 0.712 5.248 4.527 0.016 0.000 0.310 348 F C 0.178 175.944 175.800 -0.056 0.000 1.085 348 F CA -1.198 56.716 58.000 -0.142 0.000 0.945 348 F CB 0.548 39.521 39.000 -0.044 0.000 1.298 348 F HN 0.445 nan 8.300 nan 0.000 0.455 349 G N 0.329 109.174 108.800 0.074 0.000 2.616 349 G HA2 0.230 4.200 3.960 0.016 0.000 0.268 349 G HA3 0.230 4.200 3.960 0.016 0.000 0.268 349 G C -0.029 174.941 174.900 0.116 0.000 1.213 349 G CA -0.143 44.955 45.100 -0.003 0.000 0.926 349 G HN 0.998 nan 8.290 nan 0.000 0.523 350 Y N -1.403 118.955 120.300 0.096 0.000 2.352 350 Y HA 0.085 4.644 4.550 0.016 0.000 0.292 350 Y C 2.314 178.302 175.900 0.147 0.000 1.136 350 Y CA 0.790 58.964 58.100 0.124 0.000 1.227 350 Y CB -0.707 37.789 38.460 0.061 0.000 0.991 350 Y HN 0.374 nan 8.280 nan 0.000 0.545 351 G N 1.529 110.167 108.800 -0.270 0.000 2.470 351 G HA2 -0.133 3.837 3.960 0.016 0.000 0.220 351 G HA3 -0.133 3.837 3.960 0.016 0.000 0.220 351 G C 1.262 176.190 174.900 0.046 0.000 1.121 351 G CA 0.993 46.032 45.100 -0.103 0.000 0.766 351 G HN 0.506 nan 8.290 nan 0.000 0.553 352 L N 0.407 121.705 121.223 0.124 0.000 2.653 352 L HA 0.350 4.699 4.340 0.016 0.000 0.231 352 L C 2.033 178.892 176.870 -0.018 0.000 1.153 352 L CA -0.297 54.592 54.840 0.082 0.000 0.933 352 L CB -0.000 42.138 42.059 0.132 0.000 1.175 352 L HN 0.164 nan 8.230 nan 0.000 0.473 353 I N 1.064 121.723 120.570 0.148 0.000 2.226 353 I HA -0.166 4.013 4.170 0.016 0.000 0.245 353 I C -0.202 175.921 176.117 0.011 0.000 1.100 353 I CA 1.310 62.695 61.300 0.141 0.000 1.374 353 I CB -1.011 37.138 38.000 0.248 0.000 1.057 353 I HN 0.243 nan 8.210 nan 0.000 0.413 354 P HA -0.190 nan 4.420 nan 0.000 0.215 354 P C 1.896 179.160 177.300 -0.059 0.000 1.153 354 P CA 1.436 64.529 63.100 -0.012 0.000 0.853 354 P CB -0.148 31.550 31.700 -0.003 0.000 0.788 355 L N -3.407 117.756 121.223 -0.099 0.000 2.217 355 L HA 0.134 4.483 4.340 0.016 0.000 0.211 355 L C 2.188 178.946 176.870 -0.186 0.000 1.107 355 L CA 1.839 56.598 54.840 -0.136 0.000 0.783 355 L CB -1.474 40.500 42.059 -0.143 0.000 0.919 355 L HN -0.188 nan 8.230 nan 0.000 0.442 356 A N -0.351 122.309 122.820 -0.266 0.000 1.970 356 A HA -0.133 4.196 4.320 0.016 0.000 0.216 356 A C 2.015 179.532 177.584 -0.112 0.000 1.170 356 A CA 1.477 53.337 52.037 -0.295 0.000 0.645 356 A CB -0.546 18.065 19.000 -0.650 0.000 0.816 356 A HN 0.516 nan 8.150 nan 0.000 0.447 357 D N -1.150 119.216 120.400 -0.058 0.000 2.144 357 D HA 0.140 4.790 4.640 0.016 0.000 0.207 357 D C 1.375 177.668 176.300 -0.012 0.000 0.970 357 D CA 1.735 55.733 54.000 -0.003 0.000 0.853 357 D CB 0.216 41.032 40.800 0.026 0.000 1.007 357 D HN 0.620 nan 8.370 nan 0.000 0.469 358 A N -0.174 122.631 122.820 -0.024 0.000 3.201 358 A HA -0.306 4.023 4.320 0.016 0.000 0.260 358 A C 0.962 178.538 177.584 -0.012 0.000 1.222 358 A CA 1.762 53.784 52.037 -0.025 0.000 1.124 358 A CB -2.694 16.288 19.000 -0.030 0.000 1.155 358 A HN 0.566 nan 8.150 nan 0.000 0.924 359 N N -0.578 118.119 118.700 -0.004 0.000 2.348 359 N HA 0.145 4.895 4.740 0.016 0.000 0.183 359 N C 0.946 176.456 175.510 0.001 0.000 1.094 359 N CA 0.337 53.387 53.050 0.000 0.000 0.885 359 N CB -0.083 38.408 38.487 0.006 0.000 1.065 359 N HN 0.777 nan 8.380 nan 0.000 0.472 360 Q N 0.966 120.766 119.800 0.001 0.000 2.341 360 Q HA 0.386 4.736 4.340 0.016 0.000 0.325 360 Q C 0.405 176.400 176.000 -0.008 0.000 0.920 360 Q CA -0.525 55.278 55.803 0.000 0.000 1.065 360 Q CB 0.304 29.047 28.738 0.008 0.000 1.218 360 Q HN 0.239 nan 8.270 nan 0.000 0.434 361 G N 0.606 109.398 108.800 -0.013 0.000 2.641 361 G HA2 0.022 3.991 3.960 0.016 0.000 0.254 361 G HA3 0.022 3.991 3.960 0.016 0.000 0.254 361 G C 0.241 175.122 174.900 -0.032 0.000 1.315 361 G CA 0.011 45.098 45.100 -0.021 0.000 0.907 361 G HN 1.478 nan 8.290 nan 0.000 0.572 362 G N -2.042 106.732 108.800 -0.044 0.000 3.338 362 G HA2 0.296 4.266 3.960 0.016 0.000 0.686 362 G HA3 0.296 4.266 3.960 0.016 0.000 0.686 362 G C -0.083 174.772 174.900 -0.076 0.000 1.053 362 G CA 0.744 45.805 45.100 -0.065 0.000 0.852 362 G HN 1.141 nan 8.290 nan 0.000 0.545 363 D N 1.101 121.446 120.400 -0.092 0.000 2.349 363 D HA 0.059 4.709 4.640 0.016 0.000 0.214 363 D C 2.523 178.751 176.300 -0.120 0.000 1.063 363 D CA -0.080 53.865 54.000 -0.091 0.000 0.847 363 D CB 0.391 41.141 40.800 -0.082 0.000 0.933 363 D HN 0.344 nan 8.370 nan 0.000 0.513 364 L N 0.657 121.785 121.223 -0.158 0.000 1.990 364 L HA -0.207 4.143 4.340 0.016 0.000 0.213 364 L C 1.975 178.738 176.870 -0.179 0.000 1.072 364 L CA 1.469 56.178 54.840 -0.219 0.000 0.755 364 L CB -0.610 41.277 42.059 -0.287 0.000 0.889 364 L HN 0.023 nan 8.230 nan 0.000 0.432 365 L N -0.407 120.741 121.223 -0.125 0.000 1.990 365 L HA -0.267 4.083 4.340 0.016 0.000 0.213 365 L C 2.379 179.201 176.870 -0.081 0.000 1.072 365 L CA 1.854 56.641 54.840 -0.089 0.000 0.755 365 L CB -1.579 40.447 42.059 -0.056 0.000 0.889 365 L HN 0.361 nan 8.230 nan 0.000 0.432 366 D N -0.968 119.387 120.400 -0.074 0.000 2.144 366 D HA -0.146 4.503 4.640 0.016 0.000 0.199 366 D C 2.360 178.616 176.300 -0.074 0.000 0.984 366 D CA 0.814 54.777 54.000 -0.063 0.000 0.834 366 D CB -0.011 40.758 40.800 -0.052 0.000 0.955 366 D HN 0.303 nan 8.370 nan 0.000 0.465 367 R N 0.082 120.523 120.500 -0.098 0.000 2.115 367 R HA 0.007 4.357 4.340 0.016 0.000 0.230 367 R C 2.469 178.701 176.300 -0.113 0.000 1.111 367 R CA 0.548 56.583 56.100 -0.109 0.000 0.976 367 R CB -0.136 30.080 30.300 -0.140 0.000 0.870 367 R HN 0.250 nan 8.270 nan 0.000 0.445 368 I N 0.120 120.614 120.570 -0.127 0.000 2.252 368 I HA -0.234 3.945 4.170 0.016 0.000 0.245 368 I C 2.208 178.280 176.117 -0.075 0.000 1.102 368 I CA 0.929 62.160 61.300 -0.114 0.000 1.385 368 I CB -0.171 37.755 38.000 -0.124 0.000 1.064 368 I HN -0.043 nan 8.210 nan 0.000 0.414 369 V N 0.337 120.213 119.914 -0.065 0.000 2.282 369 V HA -0.344 3.785 4.120 0.016 0.000 0.249 369 V C 2.545 178.613 176.094 -0.044 0.000 1.057 369 V CA 1.806 64.078 62.300 -0.048 0.000 1.032 369 V CB -0.489 31.309 31.823 -0.042 0.000 0.645 369 V HN 0.346 nan 8.190 nan 0.000 0.447 370 M N -0.632 118.939 119.600 -0.048 0.000 2.080 370 M HA -0.151 4.339 4.480 0.016 0.000 0.260 370 M C 1.987 178.264 176.300 -0.039 0.000 1.068 370 M CA 1.741 57.017 55.300 -0.041 0.000 1.109 370 M CB -0.978 31.596 32.600 -0.044 0.000 1.342 370 M HN 0.238 nan 8.290 nan 0.000 0.405 371 I N -1.173 119.368 120.570 -0.048 0.000 2.163 371 I HA -0.362 3.818 4.170 0.016 0.000 0.243 371 I C 2.585 178.682 176.117 -0.034 0.000 1.085 371 I CA 1.506 62.780 61.300 -0.042 0.000 1.347 371 I CB -0.546 37.420 38.000 -0.056 0.000 1.044 371 I HN 0.327 nan 8.210 nan 0.000 0.408 372 R N 1.235 121.713 120.500 -0.036 0.000 2.096 372 R HA -0.164 4.186 4.340 0.016 0.000 0.235 372 R C 2.475 178.758 176.300 -0.028 0.000 1.127 372 R CA 1.391 57.472 56.100 -0.031 0.000 0.968 372 R CB -0.077 30.204 30.300 -0.032 0.000 0.861 372 R HN 0.326 nan 8.270 nan 0.000 0.440 373 R N 0.118 120.601 120.500 -0.029 0.000 2.066 373 R HA -0.151 4.199 4.340 0.016 0.000 0.232 373 R C 2.447 178.734 176.300 -0.021 0.000 1.131 373 R CA 1.553 57.638 56.100 -0.025 0.000 0.955 373 R CB -0.583 29.702 30.300 -0.024 0.000 0.851 373 R HN 0.429 nan 8.270 nan 0.000 0.432 374 Q N 1.252 121.040 119.800 -0.021 0.000 2.061 374 Q HA -0.160 4.189 4.340 0.016 0.000 0.204 374 Q C 2.131 178.122 176.000 -0.014 0.000 0.984 374 Q CA 1.510 57.303 55.803 -0.017 0.000 0.846 374 Q CB -0.020 28.709 28.738 -0.017 0.000 0.902 374 Q HN 0.364 nan 8.270 nan 0.000 0.421 375 L N -0.022 121.192 121.223 -0.014 0.000 2.217 375 L HA -0.061 4.288 4.340 0.016 0.000 0.211 375 L C 2.565 179.430 176.870 -0.010 0.000 1.107 375 L CA 0.598 55.433 54.840 -0.010 0.000 0.783 375 L CB -0.540 41.515 42.059 -0.007 0.000 0.919 375 L HN 0.274 nan 8.230 nan 0.000 0.442 376 A N 0.522 123.333 122.820 -0.015 0.000 1.908 376 A HA -0.174 4.156 4.320 0.016 0.000 0.218 376 A C 2.209 179.785 177.584 -0.013 0.000 1.181 376 A CA 1.516 53.542 52.037 -0.018 0.000 0.627 376 A CB -0.575 18.407 19.000 -0.030 0.000 0.818 376 A HN 0.373 nan 8.150 nan 0.000 0.445 377 L N -1.363 119.852 121.223 -0.012 0.000 2.131 377 L HA -0.068 4.282 4.340 0.016 0.000 0.206 377 L C 2.596 179.462 176.870 -0.007 0.000 1.087 377 L CA 1.487 56.323 54.840 -0.008 0.000 0.767 377 L CB -0.328 41.726 42.059 -0.008 0.000 0.917 377 L HN 0.570 nan 8.230 nan 0.000 0.441 378 E N 0.412 120.606 120.200 -0.009 0.000 2.122 378 E HA -0.092 4.267 4.350 0.016 0.000 0.190 378 E C 2.101 178.695 176.600 -0.010 0.000 0.977 378 E CA 0.673 57.066 56.400 -0.012 0.000 0.820 378 E CB 0.306 29.997 29.700 -0.014 0.000 0.770 378 E HN 0.454 nan 8.360 nan 0.000 0.462 379 L N -1.512 119.709 121.223 -0.003 0.000 2.537 379 L HA 0.326 4.675 4.340 0.016 0.000 0.224 379 L C 1.558 178.434 176.870 0.011 0.000 1.065 379 L CA 0.480 55.322 54.840 0.004 0.000 0.860 379 L CB 0.643 42.707 42.059 0.009 0.000 1.086 379 L HN 0.384 nan 8.230 nan 0.000 0.482 380 G N 1.342 110.146 108.800 0.007 0.000 2.179 380 G HA2 -0.295 3.675 3.960 0.016 0.000 0.260 380 G HA3 -0.295 3.675 3.960 0.016 0.000 0.260 380 G C -0.137 174.770 174.900 0.011 0.000 0.977 380 G CA 0.282 45.390 45.100 0.012 0.000 0.641 380 G HN 0.168 nan 8.290 nan 0.000 0.533 381 L N 1.566 122.794 121.223 0.008 0.000 2.282 381 L HA 0.734 5.084 4.340 0.016 0.000 0.288 381 L C 0.169 177.035 176.870 -0.007 0.000 1.033 381 L CA -0.929 53.915 54.840 0.007 0.000 0.807 381 L CB 1.893 43.961 42.059 0.015 0.000 1.209 381 L HN 0.059 nan 8.230 nan 0.000 0.423 382 V N 6.971 126.877 119.914 -0.014 0.000 2.334 382 V HA 0.268 4.398 4.120 0.016 0.000 0.267 382 V C 0.534 176.619 176.094 -0.014 0.000 1.040 382 V CA -0.622 61.665 62.300 -0.022 0.000 0.866 382 V CB 0.568 32.369 31.823 -0.037 0.000 1.019 382 V HN 0.761 nan 8.190 nan 0.000 0.468 383 I N 5.250 125.812 120.570 -0.013 0.000 2.692 383 I HA 0.409 4.589 4.170 0.016 0.000 0.284 383 I C -1.786 174.324 176.117 -0.011 0.000 1.159 383 I CA -1.386 59.908 61.300 -0.010 0.000 1.423 383 I CB 0.480 38.474 38.000 -0.011 0.000 1.380 383 I HN 0.360 nan 8.210 nan 0.000 0.580 384 P HA 0.093 nan 4.420 nan 0.000 0.275 384 P C -0.239 177.059 177.300 -0.003 0.000 1.266 384 P CA -0.424 62.674 63.100 -0.004 0.000 0.793 384 P CB 0.592 32.292 31.700 0.001 0.000 1.074 385 V N 0.456 120.370 119.914 0.000 0.000 2.681 385 V HA -0.100 4.030 4.120 0.016 0.000 0.306 385 V C 0.714 176.816 176.094 0.013 0.000 1.077 385 V CA 0.603 62.905 62.300 0.004 0.000 1.224 385 V CB -0.025 31.803 31.823 0.008 0.000 0.879 385 V HN 0.173 nan 8.190 nan 0.000 0.494 386 V N 6.808 126.731 119.914 0.014 0.000 2.465 386 V HA 0.345 4.475 4.120 0.016 0.000 0.279 386 V C 0.560 176.691 176.094 0.062 0.000 1.045 386 V CA -0.619 61.702 62.300 0.035 0.000 0.938 386 V CB 1.348 33.182 31.823 0.019 0.000 0.986 386 V HN 0.763 nan 8.190 nan 0.000 0.467 387 R N 4.524 125.076 120.500 0.086 0.000 2.265 387 R HA 0.510 4.859 4.340 0.016 0.000 0.314 387 R C -1.064 175.337 176.300 0.168 0.000 1.053 387 R CA -0.319 55.843 56.100 0.103 0.000 0.931 387 R CB 0.723 31.076 30.300 0.089 0.000 1.024 387 R HN 0.654 nan 8.270 nan 0.000 0.457 388 I N 5.353 126.035 120.570 0.186 0.000 2.382 388 I HA 0.390 4.569 4.170 0.016 0.000 0.286 388 I C 0.114 176.398 176.117 0.278 0.000 1.002 388 I CA -0.411 61.079 61.300 0.317 0.000 1.135 388 I CB 1.403 39.587 38.000 0.307 0.000 1.288 388 I HN 0.312 nan 8.210 nan 0.000 0.448 389 R N 5.206 125.822 120.500 0.194 0.000 2.575 389 R HA 0.285 4.634 4.340 0.016 0.000 0.293 389 R C -1.122 174.768 176.300 -0.683 0.000 0.983 389 R CA -0.875 55.171 56.100 -0.091 0.000 0.887 389 R CB 2.201 32.457 30.300 -0.073 0.000 1.184 389 R HN 0.640 nan 8.270 nan 0.000 0.445 390 D N 2.074 121.953 120.400 -0.869 0.000 2.414 390 D HA -0.027 4.622 4.640 0.016 0.000 0.242 390 D C -0.518 175.470 176.300 -0.521 0.000 1.129 390 D CA -0.009 53.316 54.000 -1.125 0.000 0.885 390 D CB 1.064 41.557 40.800 -0.511 0.000 1.198 390 D HN 0.187 nan 8.370 nan 0.000 0.437 391 N N 2.262 120.705 118.700 -0.429 0.000 2.504 391 N HA 0.120 4.870 4.740 0.016 0.000 0.280 391 N C 0.301 175.744 175.510 -0.113 0.000 1.052 391 N CA -0.667 52.255 53.050 -0.214 0.000 0.887 391 N CB 1.442 39.809 38.487 -0.201 0.000 1.323 391 N HN 0.577 nan 8.380 nan 0.000 0.509 392 I N 2.726 123.263 120.570 -0.055 0.000 2.493 392 I HA -0.155 4.025 4.170 0.016 0.000 0.254 392 I C 1.705 177.823 176.117 0.002 0.000 1.160 392 I CA 1.013 62.319 61.300 0.009 0.000 1.445 392 I CB 0.223 38.230 38.000 0.012 0.000 1.086 392 I HN 0.650 nan 8.210 nan 0.000 0.433 393 A N 0.826 123.628 122.820 -0.030 0.000 2.019 393 A HA -0.032 4.298 4.320 0.016 0.000 0.219 393 A C 1.241 178.801 177.584 -0.041 0.000 1.164 393 A CA 0.733 52.750 52.037 -0.034 0.000 0.644 393 A CB -0.547 18.424 19.000 -0.048 0.000 0.805 393 A HN 0.415 nan 8.150 nan 0.000 0.449 394 L N 0.085 121.274 121.223 -0.056 0.000 2.421 394 L HA 0.217 4.566 4.340 0.016 0.000 0.263 394 L C 0.268 177.103 176.870 -0.059 0.000 1.122 394 L CA -0.992 53.807 54.840 -0.069 0.000 0.804 394 L CB 0.447 42.450 42.059 -0.093 0.000 1.150 394 L HN 0.275 nan 8.230 nan 0.000 0.457 395 Q N 2.065 121.821 119.800 -0.074 0.000 2.432 395 Q HA 0.051 4.401 4.340 0.016 0.000 0.264 395 Q C -1.467 174.435 176.000 -0.164 0.000 1.035 395 Q CA -1.342 54.406 55.803 -0.091 0.000 0.908 395 Q CB 0.509 29.198 28.738 -0.082 0.000 1.280 395 Q HN 0.339 nan 8.270 nan 0.000 0.455 396 P HA -0.226 nan 4.420 nan 0.000 0.219 396 P C 0.447 177.570 177.300 -0.296 0.000 1.161 396 P CA 1.618 64.358 63.100 -0.601 0.000 0.909 396 P CB 0.248 31.571 31.700 -0.628 0.000 0.793 397 N N -0.755 117.849 118.700 -0.160 0.000 2.398 397 N HA -0.002 4.748 4.740 0.016 0.000 0.188 397 N C 0.407 175.919 175.510 0.003 0.000 1.122 397 N CA 0.335 53.353 53.050 -0.054 0.000 0.866 397 N CB -0.121 38.341 38.487 -0.042 0.000 0.970 397 N HN 0.289 nan 8.380 nan 0.000 0.462 398 E N 0.631 120.810 120.200 -0.035 0.000 2.283 398 E HA 0.154 4.513 4.350 0.016 0.000 0.278 398 E C -0.807 175.804 176.600 0.018 0.000 1.027 398 E CA -0.465 55.898 56.400 -0.062 0.000 0.843 398 E CB 0.404 30.040 29.700 -0.107 0.000 1.062 398 E HN 0.204 nan 8.360 nan 0.000 0.401 399 Y N 1.310 121.579 120.300 -0.050 0.000 2.562 399 Y HA 0.746 5.306 4.550 0.016 0.000 0.343 399 Y C -0.690 175.089 175.900 -0.202 0.000 1.025 399 Y CA -1.352 56.641 58.100 -0.179 0.000 1.082 399 Y CB 1.304 39.665 38.460 -0.165 0.000 1.264 399 Y HN 0.374 nan 8.280 nan 0.000 0.478 400 R N 2.514 122.912 120.500 -0.169 0.000 2.604 400 R HA 0.657 5.007 4.340 0.016 0.000 0.281 400 R C -2.462 173.774 176.300 -0.107 0.000 1.020 400 R CA -0.992 55.023 56.100 -0.142 0.000 0.899 400 R CB 2.028 32.229 30.300 -0.166 0.000 1.205 400 R HN 0.906 nan 8.270 nan 0.000 0.450 401 L N 3.359 124.581 121.223 -0.000 0.000 2.341 401 L HA 0.544 4.894 4.340 0.016 0.000 0.278 401 L C -1.306 175.546 176.870 -0.031 0.000 1.005 401 L CA -0.181 54.687 54.840 0.048 0.000 0.818 401 L CB 1.568 43.690 42.059 0.105 0.000 1.259 401 L HN 0.554 nan 8.230 nan 0.000 0.418 402 K N 5.924 126.306 120.400 -0.029 0.000 2.316 402 K HA 0.658 4.988 4.320 0.016 0.000 0.251 402 K C -1.316 175.242 176.600 -0.070 0.000 0.934 402 K CA -0.547 55.696 56.287 -0.074 0.000 0.802 402 K CB 2.460 34.911 32.500 -0.081 0.000 1.171 402 K HN 0.482 nan 8.250 nan 0.000 0.426 403 I N 2.743 123.237 120.570 -0.126 0.000 2.439 403 I HA 0.140 4.319 4.170 0.016 0.000 0.285 403 I C -0.387 175.667 176.117 -0.105 0.000 1.021 403 I CA -0.730 60.497 61.300 -0.121 0.000 1.091 403 I CB 1.588 39.474 38.000 -0.190 0.000 1.242 403 I HN 0.602 nan 8.210 nan 0.000 0.439 404 K N 4.616 124.982 120.400 -0.057 0.000 3.117 404 K HA -0.205 4.124 4.320 0.016 0.000 0.269 404 K C 0.636 177.215 176.600 -0.035 0.000 1.098 404 K CA 1.048 57.312 56.287 -0.039 0.000 0.785 404 K CB -1.393 31.078 32.500 -0.049 0.000 1.242 404 K HN 1.172 nan 8.250 nan 0.000 0.491 405 G N -1.693 107.088 108.800 -0.031 0.000 2.217 405 G HA2 -0.298 3.671 3.960 0.016 0.000 0.246 405 G HA3 -0.298 3.671 3.960 0.016 0.000 0.246 405 G C -0.186 174.675 174.900 -0.065 0.000 0.990 405 G CA 0.079 45.162 45.100 -0.028 0.000 0.627 405 G HN 0.358 nan 8.290 nan 0.000 0.522 406 N N 0.933 119.581 118.700 -0.087 0.000 2.399 406 N HA 0.406 5.156 4.740 0.016 0.000 0.295 406 N C -0.355 175.079 175.510 -0.126 0.000 1.048 406 N CA -0.478 52.511 53.050 -0.102 0.000 0.886 406 N CB 1.852 40.277 38.487 -0.103 0.000 1.185 406 N HN 0.550 nan 8.380 nan 0.000 0.487 407 E N 1.117 121.251 120.200 -0.110 0.000 2.366 407 E HA 0.075 4.435 4.350 0.016 0.000 0.266 407 E C 0.637 177.170 176.600 -0.111 0.000 1.015 407 E CA -0.253 56.084 56.400 -0.106 0.000 0.906 407 E CB 0.550 30.195 29.700 -0.091 0.000 0.979 407 E HN 0.483 nan 8.360 nan 0.000 0.443 408 V N 1.216 121.056 119.914 -0.124 0.000 3.604 408 V HA 0.613 4.743 4.120 0.016 0.000 0.277 408 V C 0.214 176.296 176.094 -0.021 0.000 1.399 408 V CA 0.335 62.566 62.300 -0.115 0.000 1.034 408 V CB 0.163 31.797 31.823 -0.316 0.000 0.824 408 V HN 0.578 nan 8.190 nan 0.000 0.439 409 A N 1.054 123.851 122.820 -0.037 0.000 2.594 409 A HA 0.784 5.114 4.320 0.016 0.000 0.296 409 A C -0.944 176.622 177.584 -0.029 0.000 1.061 409 A CA -0.510 51.520 52.037 -0.011 0.000 0.689 409 A CB 1.660 20.560 19.000 -0.167 0.000 1.280 409 A HN 0.572 nan 8.150 nan 0.000 0.406 410 K N 0.836 121.223 120.400 -0.023 0.000 2.512 410 K HA 0.896 5.226 4.320 0.016 0.000 0.263 410 K C -0.100 176.306 176.600 -0.323 0.000 0.966 410 K CA -0.405 55.761 56.287 -0.202 0.000 0.851 410 K CB 2.309 34.702 32.500 -0.178 0.000 1.395 410 K HN 1.742 nan 8.250 nan 0.000 0.440 411 G N 0.474 108.770 108.800 -0.841 0.000 2.554 411 G HA2 0.481 4.451 3.960 0.016 0.000 0.306 411 G HA3 0.481 4.451 3.960 0.016 0.000 0.306 411 G C -1.925 172.562 174.900 -0.689 0.000 1.320 411 G CA -0.711 43.907 45.100 -0.804 0.000 0.800 411 G HN 0.717 nan 8.290 nan 0.000 0.481 412 E N -0.228 119.832 120.200 -0.234 0.000 2.308 412 E HA 0.641 5.000 4.350 0.016 0.000 0.275 412 E C -1.743 174.944 176.600 0.144 0.000 0.890 412 E CA -0.778 55.607 56.400 -0.025 0.000 0.754 412 E CB 1.936 31.600 29.700 -0.059 0.000 1.207 412 E HN 0.480 nan 8.360 nan 0.000 0.426 413 L N 2.059 123.383 121.223 0.168 0.000 2.381 413 L HA 0.512 4.861 4.340 0.016 0.000 0.268 413 L C -0.428 176.478 176.870 0.061 0.000 0.997 413 L CA -1.041 53.880 54.840 0.136 0.000 0.818 413 L CB 1.888 44.047 42.059 0.166 0.000 1.310 413 L HN 0.457 nan 8.230 nan 0.000 0.416 414 L N 4.006 125.254 121.223 0.042 0.000 2.313 414 L HA 0.243 4.593 4.340 0.016 0.000 0.273 414 L C 0.686 177.600 176.870 0.074 0.000 1.028 414 L CA -0.508 54.369 54.840 0.062 0.000 0.871 414 L CB 1.287 43.347 42.059 0.002 0.000 1.242 414 L HN 0.618 nan 8.230 nan 0.000 0.434 415 L N 0.891 122.132 121.223 0.030 0.000 2.127 415 L HA -0.176 4.173 4.340 0.016 0.000 0.211 415 L C 1.229 178.034 176.870 -0.109 0.000 1.089 415 L CA 1.489 56.306 54.840 -0.039 0.000 0.757 415 L CB -0.627 41.414 42.059 -0.030 0.000 0.899 415 L HN 0.543 nan 8.230 nan 0.000 0.434 416 D N -2.053 118.301 120.400 -0.077 0.000 2.336 416 D HA 0.027 4.676 4.640 0.016 0.000 0.229 416 D C 0.704 176.749 176.300 -0.425 0.000 1.061 416 D CA 0.391 54.262 54.000 -0.215 0.000 0.875 416 D CB -0.013 40.679 40.800 -0.181 0.000 0.904 416 D HN 0.401 nan 8.370 nan 0.000 0.525 417 H N -0.996 117.919 119.070 -0.258 0.000 2.960 417 H HA 0.470 5.035 4.556 0.016 0.000 0.302 417 H C -0.792 174.240 175.328 -0.493 0.000 1.515 417 H CA -0.574 55.336 56.048 -0.230 0.000 1.431 417 H CB 1.125 30.849 29.762 -0.063 0.000 1.890 417 H HN -0.104 nan 8.280 nan 0.000 0.762 418 Y N -0.321 120.080 120.300 0.168 0.000 2.571 418 Y HA 0.276 4.836 4.550 0.016 0.000 0.341 418 Y C -0.907 175.038 175.900 0.074 0.000 1.076 418 Y CA -0.857 57.295 58.100 0.086 0.000 1.029 418 Y CB 1.807 40.298 38.460 0.051 0.000 1.308 418 Y HN 0.224 nan 8.280 nan 0.000 0.461 419 L N 2.356 123.706 121.223 0.212 0.000 2.305 419 L HA 0.892 5.242 4.340 0.016 0.000 0.284 419 L C -0.170 176.758 176.870 0.097 0.000 1.013 419 L CA -0.316 54.596 54.840 0.119 0.000 0.819 419 L CB 0.716 42.823 42.059 0.081 0.000 1.227 419 L HN 0.788 nan 8.230 nan 0.000 0.417 462 V N 3.421 123.339 119.914 0.007 0.000 2.448 462 V HA 0.770 4.900 4.120 0.016 0.000 0.295 462 V C -0.376 175.751 176.094 0.056 0.000 1.025 462 V CA -0.686 61.626 62.300 0.020 0.000 0.859 462 V CB 1.573 33.368 31.823 -0.047 0.000 0.988 462 V HN 0.717 nan 8.190 nan 0.000 0.431 463 V N 4.080 124.063 119.914 0.115 0.000 2.531 463 V HA 0.432 4.562 4.120 0.016 0.000 0.301 463 V C -0.264 175.958 176.094 0.213 0.000 1.034 463 V CA -0.853 61.525 62.300 0.129 0.000 0.865 463 V CB 1.896 33.766 31.823 0.079 0.000 0.995 463 V HN 0.986 nan 8.190 nan 0.000 0.424 464 D N 4.572 125.104 120.400 0.220 0.000 2.344 464 D HA 0.204 4.854 4.640 0.016 0.000 0.244 464 D C -2.138 174.175 176.300 0.021 0.000 1.134 464 D CA -1.555 52.524 54.000 0.132 0.000 0.930 464 D CB 1.845 42.722 40.800 0.128 0.000 1.175 464 D HN 0.195 nan 8.370 nan 0.000 0.437 465 P HA -0.090 nan 4.420 nan 0.000 0.217 465 P C 1.343 178.620 177.300 -0.039 0.000 1.150 465 P CA 1.800 64.884 63.100 -0.026 0.000 0.832 465 P CB -0.020 31.653 31.700 -0.046 0.000 0.787 466 A N -0.759 122.023 122.820 -0.062 0.000 1.972 466 A HA -0.160 4.170 4.320 0.016 0.000 0.219 466 A C 2.388 179.925 177.584 -0.079 0.000 1.169 466 A CA 2.021 54.003 52.037 -0.091 0.000 0.635 466 A CB -1.522 17.424 19.000 -0.089 0.000 0.810 466 A HN 0.113 nan 8.150 nan 0.000 0.446 467 S N -0.629 115.050 115.700 -0.035 0.000 2.371 467 S HA -0.091 4.389 4.470 0.016 0.000 0.224 467 S C 1.929 176.527 174.600 -0.004 0.000 1.029 467 S CA 1.245 59.436 58.200 -0.016 0.000 0.978 467 S CB -0.356 62.852 63.200 0.013 0.000 0.833 467 S HN 0.369 nan 8.310 nan 0.000 0.466 468 V N 1.041 120.961 119.914 0.011 0.000 2.287 468 V HA -0.137 3.993 4.120 0.016 0.000 0.248 468 V C 2.291 178.414 176.094 0.047 0.000 1.053 468 V CA 1.849 64.172 62.300 0.039 0.000 1.027 468 V CB -0.798 31.062 31.823 0.061 0.000 0.646 468 V HN 0.450 nan 8.190 nan 0.000 0.447 469 V N -0.735 119.156 119.914 -0.039 0.000 2.515 469 V HA -0.197 3.933 4.120 0.016 0.000 0.250 469 V C 2.501 178.519 176.094 -0.127 0.000 1.058 469 V CA 2.415 64.618 62.300 -0.163 0.000 1.064 469 V CB 0.147 31.707 31.823 -0.439 0.000 0.675 469 V HN 0.604 nan 8.190 nan 0.000 0.461 470 S N 0.144 115.777 115.700 -0.111 0.000 2.348 470 S HA -0.216 4.263 4.470 0.016 0.000 0.221 470 S C 2.086 176.670 174.600 -0.026 0.000 1.033 470 S CA 2.225 60.368 58.200 -0.096 0.000 1.010 470 S CB -0.512 62.639 63.200 -0.080 0.000 0.891 470 S HN 0.922 nan 8.310 nan 0.000 0.442 471 T N -0.481 114.084 114.554 0.019 0.000 2.904 471 T HA -0.090 4.270 4.350 0.016 0.000 0.267 471 T C 1.660 176.438 174.700 0.130 0.000 1.059 471 T CA 1.393 63.525 62.100 0.053 0.000 1.137 471 T CB -0.634 68.261 68.868 0.044 0.000 0.879 471 T HN 0.620 nan 8.240 nan 0.000 0.467 472 H N 0.256 119.345 119.070 0.032 0.000 2.352 472 H HA -0.005 4.560 4.556 0.016 0.000 0.299 472 H C 2.177 177.554 175.328 0.083 0.000 1.097 472 H CA 1.540 57.638 56.048 0.084 0.000 1.311 472 H CB -0.119 29.740 29.762 0.162 0.000 1.377 472 H HN 0.394 nan 8.280 nan 0.000 0.504 473 I N 0.045 120.634 120.570 0.032 0.000 2.202 473 I HA -0.266 3.913 4.170 0.016 0.000 0.242 473 I C 2.998 179.115 176.117 0.000 0.000 1.091 473 I CA 1.636 62.914 61.300 -0.036 0.000 1.368 473 I CB -0.371 37.569 38.000 -0.099 0.000 1.058 473 I HN 0.379 nan 8.210 nan 0.000 0.410 474 T N -0.399 114.160 114.554 0.010 0.000 2.746 474 T HA -0.191 4.168 4.350 0.016 0.000 0.267 474 T C 1.821 176.547 174.700 0.042 0.000 1.039 474 T CA 1.403 63.513 62.100 0.016 0.000 1.142 474 T CB -0.193 68.677 68.868 0.003 0.000 0.866 474 T HN 0.214 nan 8.240 nan 0.000 0.444 475 E N 0.885 121.129 120.200 0.072 0.000 2.110 475 E HA -0.040 4.320 4.350 0.016 0.000 0.193 475 E C 2.271 178.928 176.600 0.095 0.000 0.988 475 E CA 1.097 57.550 56.400 0.088 0.000 0.804 475 E CB -0.270 29.506 29.700 0.126 0.000 0.745 475 E HN 0.458 nan 8.360 nan 0.000 0.458 476 K N 0.611 121.073 120.400 0.104 0.000 2.103 476 K HA 0.056 4.386 4.320 0.016 0.000 0.204 476 K C 2.109 178.806 176.600 0.162 0.000 1.052 476 K CA 0.402 56.770 56.287 0.136 0.000 0.945 476 K CB -0.215 32.325 32.500 0.067 0.000 0.722 476 K HN 0.077 nan 8.250 nan 0.000 0.443 477 I N 0.544 121.166 120.570 0.087 0.000 2.286 477 I HA -0.322 3.858 4.170 0.016 0.000 0.248 477 I C 1.863 178.020 176.117 0.067 0.000 1.115 477 I CA 1.286 62.628 61.300 0.071 0.000 1.392 477 I CB -0.137 37.881 38.000 0.030 0.000 1.065 477 I HN 0.125 nan 8.210 nan 0.000 0.418 478 K N 0.299 120.730 120.400 0.052 0.000 2.057 478 K HA -0.247 4.083 4.320 0.016 0.000 0.207 478 K C 2.157 178.773 176.600 0.027 0.000 1.049 478 K CA 1.300 57.609 56.287 0.038 0.000 0.931 478 K CB -0.178 32.340 32.500 0.030 0.000 0.714 478 K HN 0.324 nan 8.250 nan 0.000 0.440 479 Q N -0.039 119.760 119.800 -0.002 0.000 2.291 479 Q HA -0.150 4.200 4.340 0.016 0.000 0.205 479 Q C 0.722 176.561 176.000 -0.268 0.000 0.970 479 Q CA 1.181 56.905 55.803 -0.132 0.000 0.876 479 Q CB 0.294 28.917 28.738 -0.192 0.000 0.935 479 Q HN 0.476 nan 8.270 nan 0.000 0.455 480 H N -1.777 117.298 119.070 0.009 0.000 2.674 480 H HA 0.291 4.856 4.556 0.016 0.000 0.274 480 H C 1.255 176.451 175.328 -0.219 0.000 1.121 480 H CA 0.468 56.428 56.048 -0.147 0.000 1.132 480 H CB 0.767 30.451 29.762 -0.130 0.000 1.606 480 H HN 0.300 nan 8.280 nan 0.000 0.558 481 A N 1.648 124.480 122.820 0.019 0.000 1.948 481 A HA -0.233 4.096 4.320 0.016 0.000 0.220 481 A C 2.155 179.745 177.584 0.009 0.000 1.177 481 A CA 1.811 53.863 52.037 0.025 0.000 0.636 481 A CB -0.780 18.256 19.000 0.059 0.000 0.815 481 A HN 0.606 nan 8.150 nan 0.000 0.449 482 H N -1.172 117.914 119.070 0.025 0.000 2.491 482 H HA 0.038 4.603 4.556 0.015 0.000 0.290 482 H C 1.316 176.662 175.328 0.030 0.000 1.050 482 H CA 1.320 57.378 56.048 0.018 0.000 1.309 482 H CB -0.392 29.371 29.762 0.001 0.000 1.392 482 H HN 0.632 nan 8.280 nan 0.000 0.554 483 E N 0.538 120.477 120.200 -0.435 0.000 2.358 483 E HA 0.077 4.437 4.350 0.016 0.000 0.195 483 E C 1.717 178.264 176.600 -0.088 0.000 1.010 483 E CA 0.177 56.442 56.400 -0.225 0.000 0.856 483 E CB 0.327 29.882 29.700 -0.241 0.000 0.795 483 E HN 0.442 nan 8.360 nan 0.000 0.504 484 L N 0.283 121.468 121.223 -0.062 0.000 2.616 484 L HA 0.165 4.515 4.340 0.016 0.000 0.229 484 L C 0.875 177.744 176.870 -0.000 0.000 1.110 484 L CA -0.339 54.487 54.840 -0.023 0.000 0.884 484 L CB 0.539 42.588 42.059 -0.017 0.000 1.115 484 L HN 0.082 nan 8.230 nan 0.000 0.481 485 I N 1.569 122.146 120.570 0.012 0.000 2.382 485 I HA 0.194 4.374 4.170 0.016 0.000 0.297 485 I C 1.129 177.261 176.117 0.026 0.000 1.172 485 I CA -0.190 61.126 61.300 0.027 0.000 1.825 485 I CB -0.614 37.411 38.000 0.042 0.000 1.509 485 I HN -0.024 nan 8.210 nan 0.000 0.842 486 G N 3.955 112.767 108.800 0.019 0.000 2.553 486 G HA2 0.091 4.060 3.960 0.016 0.000 0.278 486 G HA3 0.091 4.060 3.960 0.016 0.000 0.278 486 G C 0.818 175.734 174.900 0.027 0.000 1.349 486 G CA -0.418 44.694 45.100 0.020 0.000 1.037 486 G HN 0.551 nan 8.290 nan 0.000 0.508 487 R N -0.903 119.612 120.500 0.025 0.000 2.075 487 R HA -0.071 4.278 4.340 0.016 0.000 0.232 487 R C 2.658 178.977 176.300 0.032 0.000 1.126 487 R CA 1.591 57.710 56.100 0.031 0.000 0.963 487 R CB -0.302 30.014 30.300 0.027 0.000 0.858 487 R HN 0.696 nan 8.270 nan 0.000 0.435 488 Q N 0.027 119.841 119.800 0.024 0.000 2.061 488 Q HA -0.215 4.134 4.340 0.016 0.000 0.204 488 Q C 1.856 177.870 176.000 0.024 0.000 0.984 488 Q CA 1.986 57.802 55.803 0.022 0.000 0.846 488 Q CB 0.004 28.751 28.738 0.015 0.000 0.902 488 Q HN 0.347 nan 8.270 nan 0.000 0.421 489 E N -0.292 119.922 120.200 0.023 0.000 2.106 489 E HA -0.104 4.256 4.350 0.016 0.000 0.192 489 E C 2.030 178.654 176.600 0.040 0.000 0.984 489 E CA 1.449 57.863 56.400 0.024 0.000 0.806 489 E CB -0.217 29.495 29.700 0.020 0.000 0.750 489 E HN 0.244 nan 8.360 nan 0.000 0.458 490 T N 0.898 115.484 114.554 0.052 0.000 2.708 490 T HA -0.155 4.205 4.350 0.016 0.000 0.266 490 T C 1.638 176.389 174.700 0.086 0.000 1.037 490 T CA 1.441 63.588 62.100 0.079 0.000 1.146 490 T CB -0.167 68.747 68.868 0.077 0.000 0.865 490 T HN 0.099 nan 8.240 nan 0.000 0.435 491 K N 0.855 121.295 120.400 0.066 0.000 2.097 491 K HA -0.145 4.185 4.320 0.016 0.000 0.206 491 K C 2.556 179.188 176.600 0.052 0.000 1.049 491 K CA 1.189 57.512 56.287 0.061 0.000 0.933 491 K CB -0.164 32.364 32.500 0.047 0.000 0.717 491 K HN 0.420 nan 8.250 nan 0.000 0.442 492 Q N 1.167 120.992 119.800 0.041 0.000 2.084 492 Q HA -0.171 4.178 4.340 0.016 0.000 0.202 492 Q C 2.020 178.050 176.000 0.049 0.000 0.978 492 Q CA 1.319 57.141 55.803 0.032 0.000 0.844 492 Q CB -0.036 28.707 28.738 0.008 0.000 0.898 492 Q HN 0.304 nan 8.270 nan 0.000 0.426 493 L N 0.210 121.464 121.223 0.052 0.000 2.056 493 L HA -0.169 4.180 4.340 0.016 0.000 0.207 493 L C 2.460 179.350 176.870 0.033 0.000 1.078 493 L CA 0.851 55.731 54.840 0.066 0.000 0.749 493 L CB -0.354 41.752 42.059 0.078 0.000 0.901 493 L HN 0.325 nan 8.230 nan 0.000 0.433 494 I N -0.157 120.429 120.570 0.028 0.000 2.202 494 I HA -0.281 3.898 4.170 0.016 0.000 0.242 494 I C 2.103 178.195 176.117 -0.041 0.000 1.091 494 I CA 1.203 62.475 61.300 -0.047 0.000 1.368 494 I CB -0.389 37.659 38.000 0.081 0.000 1.058 494 I HN 0.259 nan 8.210 nan 0.000 0.410 495 D N -0.296 120.118 120.400 0.023 0.000 2.117 495 D HA -0.233 4.417 4.640 0.016 0.000 0.197 495 D C 2.012 178.340 176.300 0.047 0.000 0.987 495 D CA 1.422 55.441 54.000 0.031 0.000 0.829 495 D CB -0.428 40.398 40.800 0.044 0.000 0.961 495 D HN 0.392 nan 8.370 nan 0.000 0.460 496 H N 0.308 119.358 119.070 -0.034 0.000 2.353 496 H HA -0.079 4.487 4.556 0.016 0.000 0.300 496 H C 1.942 177.250 175.328 -0.033 0.000 1.090 496 H CA 1.063 57.095 56.048 -0.027 0.000 1.327 496 H CB -0.362 29.386 29.762 -0.023 0.000 1.383 496 H HN 0.035 nan 8.280 nan 0.000 0.508 497 L N 0.830 121.992 121.223 -0.101 0.000 2.131 497 L HA -0.079 4.270 4.340 0.016 0.000 0.210 497 L C 2.271 179.087 176.870 -0.091 0.000 1.092 497 L CA 1.770 56.505 54.840 -0.176 0.000 0.759 497 L CB -0.652 41.172 42.059 -0.392 0.000 0.903 497 L HN 0.205 nan 8.230 nan 0.000 0.435 498 K N -0.461 119.886 120.400 -0.088 0.000 2.147 498 K HA -0.190 4.139 4.320 0.016 0.000 0.205 498 K C 1.867 178.442 176.600 -0.042 0.000 1.049 498 K CA 1.511 57.772 56.287 -0.044 0.000 0.936 498 K CB -0.004 32.479 32.500 -0.027 0.000 0.722 498 K HN 0.496 nan 8.250 nan 0.000 0.446 499 E N -0.290 119.869 120.200 -0.069 0.000 2.118 499 E HA -0.157 4.202 4.350 0.016 0.000 0.195 499 E C 1.712 178.247 176.600 -0.107 0.000 0.992 499 E CA 1.737 58.088 56.400 -0.081 0.000 0.804 499 E CB 0.122 29.764 29.700 -0.097 0.000 0.741 499 E HN 0.364 nan 8.360 nan 0.000 0.458 500 S N -0.907 114.723 115.700 -0.117 0.000 2.514 500 S HA 0.051 4.531 4.470 0.016 0.000 0.223 500 S C 0.490 174.833 174.600 -0.428 0.000 1.046 500 S CA -0.224 57.830 58.200 -0.244 0.000 0.914 500 S CB 0.201 63.266 63.200 -0.225 0.000 0.807 500 S HN 0.161 nan 8.310 nan 0.000 0.497 501 Y N 2.420 122.657 120.300 -0.105 0.000 2.480 501 Y HA 0.418 4.976 4.550 0.014 0.000 0.356 501 Y C -2.100 173.758 175.900 -0.070 0.000 0.922 501 Y CA -2.408 55.643 58.100 -0.081 0.000 1.146 501 Y CB 0.812 39.217 38.460 -0.092 0.000 1.185 501 Y HN 0.151 nan 8.280 nan 0.000 0.624 502 P HA -0.135 nan 4.420 nan 0.000 0.219 502 P C 1.525 178.850 177.300 0.042 0.000 1.150 502 P CA 1.114 64.226 63.100 0.021 0.000 0.814 502 P CB 0.691 32.388 31.700 -0.005 0.000 0.787 503 V N 0.298 120.240 119.914 0.046 0.000 2.358 503 V HA -0.195 3.935 4.120 0.016 0.000 0.246 503 V C 2.687 178.829 176.094 0.080 0.000 1.047 503 V CA 1.470 63.801 62.300 0.052 0.000 1.035 503 V CB -1.238 30.608 31.823 0.039 0.000 0.658 503 V HN 0.029 nan 8.190 nan 0.000 0.452 504 L N -0.026 121.267 121.223 0.117 0.000 2.017 504 L HA -0.112 4.237 4.340 0.016 0.000 0.208 504 L C 2.360 179.321 176.870 0.151 0.000 1.073 504 L CA 1.954 56.877 54.840 0.138 0.000 0.745 504 L CB -0.604 41.556 42.059 0.169 0.000 0.894 504 L HN 0.116 nan 8.230 nan 0.000 0.432 505 V N -0.151 119.831 119.914 0.114 0.000 2.343 505 V HA -0.251 3.879 4.120 0.016 0.000 0.247 505 V C 2.729 178.908 176.094 0.142 0.000 1.051 505 V CA 1.982 64.358 62.300 0.127 0.000 1.036 505 V CB -0.728 31.102 31.823 0.013 0.000 0.654 505 V HN 0.518 nan 8.190 nan 0.000 0.451 506 E N -0.175 120.081 120.200 0.093 0.000 2.204 506 E HA -0.222 4.137 4.350 0.016 0.000 0.194 506 E C 2.238 178.883 176.600 0.076 0.000 0.989 506 E CA 0.990 57.435 56.400 0.074 0.000 0.824 506 E CB 0.007 29.737 29.700 0.051 0.000 0.756 506 E HN 0.699 nan 8.360 nan 0.000 0.477 507 E N -0.227 120.024 120.200 0.084 0.000 2.208 507 E HA -0.100 4.260 4.350 0.016 0.000 0.193 507 E C 1.895 178.542 176.600 0.079 0.000 0.988 507 E CA 0.638 57.081 56.400 0.072 0.000 0.828 507 E CB 0.412 30.154 29.700 0.069 0.000 0.763 507 E HN 0.059 nan 8.360 nan 0.000 0.478 508 V N -0.535 119.450 119.914 0.119 0.000 2.575 508 V HA 0.024 4.153 4.120 0.016 0.000 0.242 508 V C 1.172 177.318 176.094 0.086 0.000 1.045 508 V CA 1.202 63.565 62.300 0.106 0.000 1.065 508 V CB 0.975 32.900 31.823 0.169 0.000 0.717 508 V HN 0.097 nan 8.190 nan 0.000 0.467 509 T N -0.423 114.200 114.554 0.114 0.000 2.956 509 T HA 0.420 4.779 4.350 0.016 0.000 0.312 509 T C -2.513 172.237 174.700 0.082 0.000 1.151 509 T CA -1.037 61.123 62.100 0.099 0.000 1.024 509 T CB 2.179 71.134 68.868 0.145 0.000 1.140 509 T HN 0.053 nan 8.240 nan 0.000 0.473 510 P HA 0.171 nan 4.420 nan 0.000 0.245 510 P C -0.245 177.080 177.300 0.041 0.000 1.212 510 P CA 0.260 63.391 63.100 0.051 0.000 0.774 510 P CB -0.117 31.609 31.700 0.043 0.000 0.999 511 N N 0.528 119.253 118.700 0.041 0.000 2.352 511 N HA 0.260 5.009 4.740 0.016 0.000 0.291 511 N C -2.054 173.477 175.510 0.036 0.000 1.040 511 N CA -1.873 51.197 53.050 0.034 0.000 0.864 511 N CB 1.941 40.446 38.487 0.029 0.000 1.440 511 N HN -0.276 nan 8.380 nan 0.000 0.483 512 P HA 0.069 nan 4.420 nan 0.000 0.235 512 P C -0.461 176.854 177.300 0.024 0.000 1.177 512 P CA 0.549 63.665 63.100 0.027 0.000 0.785 512 P CB 0.657 32.373 31.700 0.027 0.000 0.885 513 L N 0.738 121.975 121.223 0.022 0.000 2.296 513 L HA 0.298 4.648 4.340 0.016 0.000 0.286 513 L C 0.956 177.839 176.870 0.022 0.000 1.023 513 L CA -0.824 54.023 54.840 0.011 0.000 0.812 513 L CB 1.592 43.640 42.059 -0.019 0.000 1.223 513 L HN -0.073 nan 8.230 nan 0.000 0.421 514 S N 1.800 117.512 115.700 0.021 0.000 2.600 514 S HA 0.172 4.652 4.470 0.016 0.000 0.265 514 S C 1.277 175.897 174.600 0.033 0.000 1.325 514 S CA -0.878 57.339 58.200 0.029 0.000 1.002 514 S CB 1.538 64.753 63.200 0.025 0.000 0.921 514 S HN 0.331 nan 8.310 nan 0.000 0.554 515 V N 2.408 122.350 119.914 0.046 0.000 2.324 515 V HA -0.155 3.975 4.120 0.016 0.000 0.250 515 V C 2.744 178.862 176.094 0.039 0.000 1.060 515 V CA 2.437 64.771 62.300 0.056 0.000 1.042 515 V CB -1.864 29.995 31.823 0.059 0.000 0.650 515 V HN 1.068 nan 8.190 nan 0.000 0.450 516 G N -0.447 108.371 108.800 0.029 0.000 2.422 516 G HA2 -0.239 3.731 3.960 0.016 0.000 0.218 516 G HA3 -0.239 3.731 3.960 0.016 0.000 0.218 516 G C 1.218 176.125 174.900 0.012 0.000 1.146 516 G CA 0.978 46.091 45.100 0.022 0.000 0.769 516 G HN 0.517 nan 8.290 nan 0.000 0.547 517 D N 0.771 121.175 120.400 0.006 0.000 2.097 517 D HA -0.089 4.560 4.640 0.016 0.000 0.195 517 D C 2.550 178.834 176.300 -0.027 0.000 0.989 517 D CA 0.593 54.588 54.000 -0.009 0.000 0.827 517 D CB -0.223 40.572 40.800 -0.009 0.000 0.966 517 D HN 0.386 nan 8.370 nan 0.000 0.456 518 I N 0.700 121.251 120.570 -0.032 0.000 2.179 518 I HA -0.280 3.900 4.170 0.016 0.000 0.242 518 I C 2.661 178.767 176.117 -0.018 0.000 1.088 518 I CA 0.943 62.205 61.300 -0.064 0.000 1.357 518 I CB -0.345 37.623 38.000 -0.054 0.000 1.051 518 I HN 0.011 nan 8.210 nan 0.000 0.409 519 Q N 1.731 121.540 119.800 0.015 0.000 2.096 519 Q HA -0.296 4.053 4.340 0.016 0.000 0.208 519 Q C 2.146 178.155 176.000 0.016 0.000 0.993 519 Q CA 2.117 57.936 55.803 0.027 0.000 0.862 519 Q CB -0.007 28.750 28.738 0.031 0.000 0.915 519 Q HN 0.436 nan 8.270 nan 0.000 0.416 520 K N -0.533 119.869 120.400 0.004 0.000 2.057 520 K HA -0.128 4.202 4.320 0.016 0.000 0.207 520 K C 2.092 178.680 176.600 -0.020 0.000 1.049 520 K CA 1.526 57.810 56.287 -0.004 0.000 0.931 520 K CB -0.051 32.443 32.500 -0.011 0.000 0.714 520 K HN 0.095 nan 8.250 nan 0.000 0.440 521 V N 2.015 121.908 119.914 -0.035 0.000 2.295 521 V HA -0.248 3.882 4.120 0.016 0.000 0.246 521 V C 2.223 178.301 176.094 -0.028 0.000 1.049 521 V CA 1.655 63.925 62.300 -0.050 0.000 1.024 521 V CB -0.504 31.273 31.823 -0.077 0.000 0.648 521 V HN 0.278 nan 8.190 nan 0.000 0.447 522 L N 0.192 121.411 121.223 -0.007 0.000 2.046 522 L HA -0.173 4.177 4.340 0.016 0.000 0.208 522 L C 2.738 179.627 176.870 0.031 0.000 1.077 522 L CA 1.639 56.492 54.840 0.021 0.000 0.747 522 L CB -0.906 41.181 42.059 0.047 0.000 0.896 522 L HN 0.375 nan 8.230 nan 0.000 0.432 523 A N 0.161 123.002 122.820 0.035 0.000 1.930 523 A HA -0.234 4.096 4.320 0.016 0.000 0.217 523 A C 2.389 179.997 177.584 0.041 0.000 1.175 523 A CA 1.848 53.925 52.037 0.067 0.000 0.627 523 A CB -0.368 18.680 19.000 0.080 0.000 0.815 523 A HN 0.299 nan 8.150 nan 0.000 0.443 524 K N -0.307 120.089 120.400 -0.008 0.000 2.097 524 K HA -0.004 4.326 4.320 0.016 0.000 0.205 524 K C 1.810 178.379 176.600 -0.051 0.000 1.050 524 K CA 1.026 57.282 56.287 -0.053 0.000 0.938 524 K CB -0.312 32.142 32.500 -0.075 0.000 0.718 524 K HN 0.479 nan 8.250 nan 0.000 0.442 525 L N 0.628 121.835 121.223 -0.027 0.000 1.989 525 L HA -0.226 4.124 4.340 0.016 0.000 0.211 525 L C 2.326 179.198 176.870 0.002 0.000 1.071 525 L CA 1.305 56.137 54.840 -0.013 0.000 0.749 525 L CB -0.527 41.532 42.059 -0.000 0.000 0.890 525 L HN 0.206 nan 8.230 nan 0.000 0.431 526 L N -0.232 121.007 121.223 0.027 0.000 2.079 526 L HA -0.251 4.099 4.340 0.016 0.000 0.210 526 L C 2.688 179.585 176.870 0.044 0.000 1.081 526 L CA 1.295 56.167 54.840 0.053 0.000 0.752 526 L CB -0.530 41.583 42.059 0.091 0.000 0.896 526 L HN 0.268 nan 8.230 nan 0.000 0.433 527 K N 0.624 121.015 120.400 -0.016 0.000 2.074 527 K HA -0.202 4.128 4.320 0.016 0.000 0.209 527 K C 1.420 177.936 176.600 -0.140 0.000 1.048 527 K CA 1.612 57.763 56.287 -0.225 0.000 0.926 527 K CB 0.065 32.346 32.500 -0.365 0.000 0.713 527 K HN 0.372 nan 8.250 nan 0.000 0.444 528 E N 0.158 120.315 120.200 -0.071 0.000 2.419 528 E HA 0.007 4.367 4.350 0.016 0.000 0.190 528 E C -0.504 176.118 176.600 0.037 0.000 1.040 528 E CA -0.059 56.329 56.400 -0.020 0.000 0.900 528 E CB 0.643 30.329 29.700 -0.023 0.000 1.054 528 E HN 0.146 nan 8.360 nan 0.000 0.462 529 K N -0.717 119.698 120.400 0.025 0.000 3.339 529 K HA -0.120 4.210 4.320 0.016 0.000 0.299 529 K C -0.548 176.064 176.600 0.019 0.000 1.270 529 K CA 0.330 56.634 56.287 0.029 0.000 0.875 529 K CB -2.631 29.895 32.500 0.043 0.000 1.298 529 K HN 0.047 nan 8.250 nan 0.000 0.485 530 V N 1.749 121.678 119.914 0.025 0.000 2.385 530 V HA 0.189 4.318 4.120 0.016 0.000 0.269 530 V C 1.153 177.254 176.094 0.012 0.000 1.043 530 V CA -0.390 61.922 62.300 0.020 0.000 0.906 530 V CB 1.595 33.434 31.823 0.026 0.000 0.995 530 V HN 0.389 nan 8.190 nan 0.000 0.467 531 S N 5.193 120.894 115.700 0.000 0.000 2.558 531 S HA 0.138 4.618 4.470 0.016 0.000 0.288 531 S C 0.810 175.422 174.600 0.020 0.000 1.318 531 S CA -0.220 57.983 58.200 0.006 0.000 1.056 531 S CB 0.170 63.367 63.200 -0.005 0.000 0.853 531 S HN 0.709 nan 8.310 nan 0.000 0.505 532 I N 2.671 123.258 120.570 0.028 0.000 3.889 532 I HA 0.342 4.521 4.170 0.016 0.000 0.332 532 I C 1.562 177.707 176.117 0.048 0.000 1.493 532 I CA -0.522 60.805 61.300 0.044 0.000 1.158 532 I CB 0.019 38.052 38.000 0.056 0.000 1.117 532 I HN 0.510 nan 8.210 nan 0.000 0.411 533 R N 1.664 122.184 120.500 0.033 0.000 2.096 533 R HA -0.114 4.235 4.340 0.016 0.000 0.235 533 R C 0.787 177.109 176.300 0.035 0.000 1.127 533 R CA 1.122 57.241 56.100 0.033 0.000 0.968 533 R CB -0.502 29.811 30.300 0.022 0.000 0.861 533 R HN 0.555 nan 8.270 nan 0.000 0.440 534 N N 1.551 120.270 118.700 0.032 0.000 3.124 534 N HA 0.046 4.796 4.740 0.016 0.000 0.284 534 N C 0.973 176.504 175.510 0.036 0.000 1.209 534 N CA -0.293 52.771 53.050 0.024 0.000 1.149 534 N CB 0.237 38.738 38.487 0.022 0.000 1.434 534 N HN 0.112 nan 8.380 nan 0.000 0.529 535 L N 1.238 122.477 121.223 0.026 0.000 2.141 535 L HA -0.133 4.217 4.340 0.016 0.000 0.209 535 L C 2.037 178.916 176.870 0.016 0.000 1.094 535 L CA 0.633 55.508 54.840 0.059 0.000 0.763 535 L CB -0.162 41.885 42.059 -0.020 0.000 0.908 535 L HN 0.364 nan 8.230 nan 0.000 0.437 536 V N -0.420 119.406 119.914 -0.147 0.000 2.255 536 V HA -0.315 3.815 4.120 0.016 0.000 0.247 536 V C 2.550 178.602 176.094 -0.069 0.000 1.051 536 V CA 2.521 64.656 62.300 -0.275 0.000 1.018 536 V CB -0.846 30.711 31.823 -0.444 0.000 0.641 536 V HN 0.462 nan 8.190 nan 0.000 0.445 537 T N 0.212 114.756 114.554 -0.018 0.000 2.746 537 T HA -0.112 4.247 4.350 0.016 0.000 0.267 537 T C 1.827 176.568 174.700 0.067 0.000 1.039 537 T CA 1.774 63.891 62.100 0.028 0.000 1.142 537 T CB -0.323 68.562 68.868 0.029 0.000 0.866 537 T HN 0.322 nan 8.240 nan 0.000 0.444 538 I N 0.237 120.862 120.570 0.092 0.000 2.118 538 I HA -0.208 3.971 4.170 0.016 0.000 0.241 538 I C 2.051 178.212 176.117 0.074 0.000 1.070 538 I CA 1.642 62.997 61.300 0.092 0.000 1.327 538 I CB -0.423 37.649 38.000 0.120 0.000 1.034 538 I HN 0.151 nan 8.210 nan 0.000 0.405 539 F N 0.928 120.866 119.950 -0.021 0.000 2.234 539 F HA -0.139 4.397 4.527 0.014 0.000 0.299 539 F C 2.505 178.306 175.800 0.000 0.000 1.087 539 F CA 1.256 59.248 58.000 -0.012 0.000 1.340 539 F CB -0.484 38.493 39.000 -0.039 0.000 1.031 539 F HN 0.082 nan 8.300 nan 0.000 0.500 540 E N -0.603 119.680 120.200 0.139 0.000 2.110 540 E HA -0.162 4.198 4.350 0.016 0.000 0.193 540 E C 2.086 178.733 176.600 0.078 0.000 0.988 540 E CA 1.797 58.247 56.400 0.084 0.000 0.804 540 E CB -0.340 29.392 29.700 0.053 0.000 0.745 540 E HN 0.336 nan 8.360 nan 0.000 0.458 541 T N 1.747 116.359 114.554 0.095 0.000 2.777 541 T HA -0.096 4.263 4.350 0.016 0.000 0.266 541 T C 2.025 176.830 174.700 0.175 0.000 1.040 541 T CA 0.741 62.938 62.100 0.162 0.000 1.141 541 T CB -0.193 68.765 68.868 0.150 0.000 0.868 541 T HN 0.083 nan 8.240 nan 0.000 0.444 542 L N 0.871 122.125 121.223 0.051 0.000 2.083 542 L HA -0.088 4.262 4.340 0.016 0.000 0.209 542 L C 3.097 179.986 176.870 0.031 0.000 1.083 542 L CA 1.199 56.038 54.840 -0.002 0.000 0.752 542 L CB -0.757 41.171 42.059 -0.218 0.000 0.899 542 L HN 0.260 nan 8.230 nan 0.000 0.433 543 A N -0.202 122.639 122.820 0.035 0.000 1.902 543 A HA -0.267 4.062 4.320 0.016 0.000 0.217 543 A C 1.948 179.528 177.584 -0.007 0.000 1.181 543 A CA 2.141 54.198 52.037 0.033 0.000 0.623 543 A CB -0.569 18.463 19.000 0.054 0.000 0.818 543 A HN 0.357 nan 8.150 nan 0.000 0.443 544 D N -2.679 117.699 120.400 -0.035 0.000 2.224 544 D HA -0.060 4.590 4.640 0.016 0.000 0.205 544 D C 1.151 177.235 176.300 -0.360 0.000 0.965 544 D CA 1.137 55.014 54.000 -0.205 0.000 0.852 544 D CB -0.037 40.602 40.800 -0.268 0.000 0.947 544 D HN 0.587 nan 8.370 nan 0.000 0.494 545 Y N -1.670 118.592 120.300 -0.064 0.000 2.467 545 Y HA 0.304 4.862 4.550 0.014 0.000 0.259 545 Y C 2.292 178.186 175.900 -0.011 0.000 1.084 545 Y CA 0.207 58.263 58.100 -0.072 0.000 1.275 545 Y CB 0.089 38.492 38.460 -0.096 0.000 1.208 545 Y HN -0.071 nan 8.280 nan 0.000 0.511 546 G N 0.578 109.452 108.800 0.124 0.000 2.485 546 G HA2 -0.265 3.704 3.960 0.016 0.000 0.221 546 G HA3 -0.265 3.704 3.960 0.016 0.000 0.221 546 G C 1.587 176.522 174.900 0.058 0.000 1.115 546 G CA 1.016 46.163 45.100 0.077 0.000 0.751 546 G HN 0.297 nan 8.290 nan 0.000 0.567 547 K N -0.600 119.822 120.400 0.038 0.000 2.365 547 K HA 0.288 4.617 4.320 0.016 0.000 0.197 547 K C 2.089 178.710 176.600 0.035 0.000 1.042 547 K CA 0.037 56.339 56.287 0.025 0.000 0.987 547 K CB 0.065 32.567 32.500 0.003 0.000 0.779 547 K HN 0.295 nan 8.250 nan 0.000 0.484 548 L N -0.574 120.683 121.223 0.057 0.000 2.463 548 L HA 0.088 4.438 4.340 0.016 0.000 0.219 548 L C 0.825 177.759 176.870 0.107 0.000 1.088 548 L CA 0.313 55.198 54.840 0.075 0.000 0.849 548 L CB 0.695 42.806 42.059 0.088 0.000 1.012 548 L HN -0.031 nan 8.230 nan 0.000 0.468 549 T N -1.504 113.124 114.554 0.123 0.000 3.047 549 T HA 0.190 4.550 4.350 0.016 0.000 0.340 549 T C 0.277 175.032 174.700 0.093 0.000 1.421 549 T CA -0.082 62.088 62.100 0.117 0.000 1.090 549 T CB 1.417 70.379 68.868 0.158 0.000 1.292 549 T HN 0.108 nan 8.240 nan 0.000 0.480 550 T N -0.041 114.551 114.554 0.063 0.000 3.092 550 T HA 0.265 4.625 4.350 0.016 0.000 0.258 550 T C 0.317 175.033 174.700 0.027 0.000 1.031 550 T CA -0.248 61.877 62.100 0.041 0.000 0.925 550 T CB 0.032 68.919 68.868 0.032 0.000 1.036 550 T HN 0.540 nan 8.240 nan 0.000 0.544 551 D N 2.765 123.184 120.400 0.032 0.000 2.363 551 D HA 0.066 4.716 4.640 0.016 0.000 0.263 551 D C 1.487 177.768 176.300 -0.031 0.000 1.258 551 D CA 0.328 54.332 54.000 0.007 0.000 0.907 551 D CB 1.479 42.287 40.800 0.014 0.000 1.107 551 D HN 0.389 nan 8.370 nan 0.000 0.495 552 S N 2.983 118.658 115.700 -0.041 0.000 2.428 552 S HA -0.155 4.325 4.470 0.016 0.000 0.230 552 S C 1.224 175.758 174.600 -0.111 0.000 1.014 552 S CA 0.596 58.757 58.200 -0.065 0.000 0.957 552 S CB 0.112 63.283 63.200 -0.049 0.000 0.784 552 S HN 0.451 nan 8.310 nan 0.000 0.499 553 D N 2.031 122.354 120.400 -0.128 0.000 2.104 553 D HA -0.044 4.606 4.640 0.016 0.000 0.194 553 D C 2.002 178.141 176.300 -0.268 0.000 0.994 553 D CA 1.287 55.168 54.000 -0.198 0.000 0.830 553 D CB -0.371 40.297 40.800 -0.221 0.000 0.959 553 D HN 0.400 nan 8.370 nan 0.000 0.452 554 L N 0.352 121.418 121.223 -0.262 0.000 2.056 554 L HA -0.094 4.255 4.340 0.016 0.000 0.207 554 L C 2.628 179.151 176.870 -0.577 0.000 1.078 554 L CA 0.428 55.005 54.840 -0.438 0.000 0.749 554 L CB -0.294 41.600 42.059 -0.275 0.000 0.901 554 L HN 0.010 nan 8.230 nan 0.000 0.433 555 L N -0.446 120.634 121.223 -0.239 0.000 2.127 555 L HA -0.228 4.122 4.340 0.016 0.000 0.211 555 L C 2.794 179.563 176.870 -0.169 0.000 1.089 555 L CA 1.867 56.643 54.840 -0.107 0.000 0.757 555 L CB -0.782 41.264 42.059 -0.023 0.000 0.899 555 L HN 0.430 nan 8.230 nan 0.000 0.434 556 T N -2.341 112.088 114.554 -0.208 0.000 2.942 556 T HA -0.113 4.247 4.350 0.016 0.000 0.265 556 T C 1.749 176.318 174.700 -0.218 0.000 1.062 556 T CA 0.723 62.719 62.100 -0.174 0.000 1.139 556 T CB -0.006 68.783 68.868 -0.132 0.000 0.883 556 T HN 0.176 nan 8.240 nan 0.000 0.468 557 E N 0.849 120.837 120.200 -0.354 0.000 2.058 557 E HA -0.093 4.267 4.350 0.016 0.000 0.194 557 E C 1.954 178.378 176.600 -0.293 0.000 0.997 557 E CA 1.367 57.548 56.400 -0.366 0.000 0.801 557 E CB -0.661 28.753 29.700 -0.478 0.000 0.746 557 E HN 0.693 nan 8.360 nan 0.000 0.450 558 Y N 1.253 121.404 120.300 -0.249 0.000 2.224 558 Y HA -0.120 4.439 4.550 0.014 0.000 0.289 558 Y C 2.639 178.446 175.900 -0.154 0.000 1.146 558 Y CA 1.274 59.188 58.100 -0.310 0.000 1.182 558 Y CB -1.187 36.847 38.460 -0.711 0.000 0.983 558 Y HN 0.003 nan 8.280 nan 0.000 0.524 559 T N 0.010 114.572 114.554 0.013 0.000 2.737 559 T HA -0.136 4.223 4.350 0.016 0.000 0.265 559 T C 2.001 176.707 174.700 0.010 0.000 1.038 559 T CA 1.387 63.498 62.100 0.019 0.000 1.144 559 T CB -0.206 68.656 68.868 -0.010 0.000 0.866 559 T HN 0.255 nan 8.240 nan 0.000 0.434 560 R N 0.937 121.423 120.500 -0.023 0.000 2.096 560 R HA -0.167 4.182 4.340 0.016 0.000 0.240 560 R C 2.705 179.012 176.300 0.011 0.000 1.139 560 R CA 1.680 57.772 56.100 -0.013 0.000 0.952 560 R CB -0.350 29.923 30.300 -0.045 0.000 0.854 560 R HN 0.481 nan 8.270 nan 0.000 0.436 561 Q N 0.333 120.142 119.800 0.014 0.000 2.061 561 Q HA -0.169 4.180 4.340 0.016 0.000 0.204 561 Q C 2.043 178.079 176.000 0.059 0.000 0.984 561 Q CA 1.779 57.608 55.803 0.042 0.000 0.846 561 Q CB -0.122 28.654 28.738 0.063 0.000 0.902 561 Q HN 0.418 nan 8.270 nan 0.000 0.421 562 A N 0.394 123.255 122.820 0.069 0.000 2.070 562 A HA -0.097 4.233 4.320 0.016 0.000 0.220 562 A C 1.629 179.246 177.584 0.055 0.000 1.159 562 A CA 0.887 52.967 52.037 0.072 0.000 0.656 562 A CB -0.291 18.761 19.000 0.086 0.000 0.800 562 A HN 0.444 nan 8.150 nan 0.000 0.453 563 L N -0.784 120.467 121.223 0.047 0.000 2.728 563 L HA 0.178 4.527 4.340 0.016 0.000 0.235 563 L C 2.318 179.216 176.870 0.047 0.000 1.197 563 L CA 0.162 55.028 54.840 0.042 0.000 0.992 563 L CB -0.189 41.891 42.059 0.036 0.000 1.263 563 L HN 0.401 nan 8.230 nan 0.000 0.484 564 A N 0.831 123.681 122.820 0.050 0.000 1.903 564 A HA -0.281 4.048 4.320 0.016 0.000 0.219 564 A C 2.407 180.025 177.584 0.057 0.000 1.191 564 A CA 2.155 54.225 52.037 0.056 0.000 0.638 564 A CB -0.330 18.703 19.000 0.055 0.000 0.823 564 A HN 0.442 nan 8.150 nan 0.000 0.451 565 K N -0.539 119.889 120.400 0.047 0.000 2.032 565 K HA -0.282 4.047 4.320 0.016 0.000 0.209 565 K C 2.355 178.977 176.600 0.038 0.000 1.048 565 K CA 2.008 58.320 56.287 0.041 0.000 0.927 565 K CB -0.291 32.229 32.500 0.034 0.000 0.712 565 K HN 0.678 nan 8.250 nan 0.000 0.441 566 Q N 0.521 120.341 119.800 0.033 0.000 2.050 566 Q HA -0.162 4.188 4.340 0.016 0.000 0.202 566 Q C 2.148 178.163 176.000 0.025 0.000 0.980 566 Q CA 1.765 57.580 55.803 0.021 0.000 0.840 566 Q CB -0.093 28.655 28.738 0.018 0.000 0.898 566 Q HN 0.453 nan 8.270 nan 0.000 0.424 567 I N 0.800 121.408 120.570 0.062 0.000 2.315 567 I HA -0.236 3.943 4.170 0.016 0.000 0.248 567 I C 2.724 178.950 176.117 0.183 0.000 1.117 567 I CA 1.511 62.887 61.300 0.126 0.000 1.404 567 I CB -0.481 37.615 38.000 0.160 0.000 1.071 567 I HN 0.442 nan 8.210 nan 0.000 0.419 568 T N -0.286 114.345 114.554 0.130 0.000 2.746 568 T HA -0.152 4.207 4.350 0.016 0.000 0.267 568 T C 2.025 176.780 174.700 0.092 0.000 1.039 568 T CA 1.197 63.375 62.100 0.130 0.000 1.142 568 T CB -0.393 68.528 68.868 0.089 0.000 0.866 568 T HN 0.317 nan 8.240 nan 0.000 0.444 569 A N 1.148 123.993 122.820 0.042 0.000 1.978 569 A HA -0.128 4.201 4.320 0.016 0.000 0.220 569 A C 2.430 179.986 177.584 -0.047 0.000 1.170 569 A CA 1.906 53.946 52.037 0.005 0.000 0.636 569 A CB -1.002 17.995 19.000 -0.005 0.000 0.810 569 A HN 0.762 nan 8.150 nan 0.000 0.448 570 Q N -2.216 117.517 119.800 -0.113 0.000 2.224 570 Q HA -0.108 4.241 4.340 0.016 0.000 0.203 570 Q C 1.132 176.843 176.000 -0.483 0.000 0.970 570 Q CA 1.585 57.178 55.803 -0.350 0.000 0.865 570 Q CB -0.068 28.355 28.738 -0.525 0.000 0.922 570 Q HN 0.651 nan 8.270 nan 0.000 0.445 571 F N -0.727 119.227 119.950 0.008 0.000 2.667 571 F HA 0.417 4.953 4.527 0.015 0.000 0.288 571 F C 0.665 176.470 175.800 0.008 0.000 1.086 571 F CA -0.011 57.993 58.000 0.007 0.000 1.297 571 F CB 0.281 39.283 39.000 0.005 0.000 1.059 571 F HN -0.033 nan 8.300 nan 0.000 0.624 572 A N 1.024 123.950 122.820 0.177 0.000 2.303 572 A HA 0.548 4.877 4.320 0.016 0.000 0.317 572 A C -0.014 177.609 177.584 0.064 0.000 1.149 572 A CA -0.540 51.562 52.037 0.109 0.000 0.822 572 A CB 0.615 19.671 19.000 0.094 0.000 1.131 572 A HN -0.076 nan 8.150 nan 0.000 0.493 573 K N 1.064 121.494 120.400 0.051 0.000 2.098 573 K HA 0.280 4.609 4.320 0.016 0.000 0.258 573 K C -0.357 176.260 176.600 0.028 0.000 0.973 573 K CA -0.620 55.686 56.287 0.033 0.000 0.898 573 K CB 1.450 33.968 32.500 0.029 0.000 1.057 573 K HN 0.797 nan 8.250 nan 0.000 0.447 574 E N 1.149 121.362 120.200 0.021 0.000 2.417 574 E HA -0.063 4.297 4.350 0.016 0.000 0.261 574 E C -0.363 176.248 176.600 0.018 0.000 1.000 574 E CA 0.797 57.209 56.400 0.019 0.000 0.919 574 E CB -0.267 29.441 29.700 0.014 0.000 0.955 574 E HN 0.590 nan 8.360 nan 0.000 0.455 575 N N 1.567 120.278 118.700 0.018 0.000 2.690 575 N HA -0.314 4.435 4.740 0.016 0.000 0.249 575 N C -0.674 174.845 175.510 0.016 0.000 1.125 575 N CA 1.213 54.273 53.050 0.016 0.000 0.794 575 N CB -0.620 37.875 38.487 0.013 0.000 1.152 575 N HN 0.650 nan 8.380 nan 0.000 0.571 576 E N 0.560 120.772 120.200 0.019 0.000 2.191 576 E HA 0.454 4.814 4.350 0.016 0.000 0.274 576 E C -0.474 176.140 176.600 0.022 0.000 0.948 576 E CA -0.851 55.560 56.400 0.019 0.000 0.802 576 E CB 1.637 31.349 29.700 0.020 0.000 1.137 576 E HN 0.049 nan 8.360 nan 0.000 0.397 577 V N 5.763 125.688 119.914 0.019 0.000 2.585 577 V HA 0.113 4.242 4.120 0.016 0.000 0.296 577 V C -0.376 175.732 176.094 0.023 0.000 1.035 577 V CA -0.199 62.112 62.300 0.019 0.000 1.084 577 V CB 0.708 32.540 31.823 0.014 0.000 0.953 577 V HN 0.629 nan 8.190 nan 0.000 0.483 578 L N 8.610 129.849 121.223 0.028 0.000 2.290 578 L HA 0.446 4.795 4.340 0.016 0.000 0.284 578 L C 0.209 177.090 176.870 0.019 0.000 1.078 578 L CA -0.048 54.811 54.840 0.031 0.000 0.815 578 L CB 0.904 42.989 42.059 0.042 0.000 1.162 578 L HN 0.586 nan 8.230 nan 0.000 0.435 579 K N 5.585 125.994 120.400 0.014 0.000 2.310 579 K HA 0.359 4.688 4.320 0.016 0.000 0.290 579 K C -1.066 175.527 176.600 -0.011 0.000 1.077 579 K CA -0.248 56.040 56.287 0.002 0.000 0.922 579 K CB 1.007 33.508 32.500 0.001 0.000 1.057 579 K HN 0.417 nan 8.250 nan 0.000 0.479 580 V N 3.633 123.539 119.914 -0.014 0.000 2.569 580 V HA 0.127 4.256 4.120 0.016 0.000 0.301 580 V C -0.176 175.904 176.094 -0.024 0.000 1.044 580 V CA -1.079 61.205 62.300 -0.028 0.000 0.874 580 V CB 2.291 34.104 31.823 -0.017 0.000 1.002 580 V HN 0.441 nan 8.190 nan 0.000 0.424 581 V N 5.038 124.927 119.914 -0.042 0.000 2.555 581 V HA 0.353 4.483 4.120 0.016 0.000 0.286 581 V C 0.877 176.956 176.094 -0.025 0.000 1.044 581 V CA 0.151 62.429 62.300 -0.036 0.000 1.026 581 V CB 1.412 33.203 31.823 -0.055 0.000 0.981 581 V HN 1.064 nan 8.190 nan 0.000 0.480 582 T N 1.895 116.448 114.554 -0.002 0.000 2.922 582 T HA 0.554 4.914 4.350 0.016 0.000 0.281 582 T C -0.335 174.369 174.700 0.007 0.000 1.005 582 T CA -0.706 61.408 62.100 0.024 0.000 0.982 582 T CB 1.475 70.387 68.868 0.073 0.000 1.158 582 T HN 0.588 nan 8.240 nan 0.000 0.566 583 C N 1.184 120.498 119.300 0.023 0.000 2.417 583 C HA 0.754 5.224 4.460 0.016 0.000 0.324 583 C C 1.059 176.063 174.990 0.023 0.000 1.240 583 C CA -0.575 58.447 59.018 0.008 0.000 1.632 583 C CB 1.121 28.857 27.740 -0.006 0.000 2.241 583 C HN 1.062 nan 8.230 nan 0.000 0.499 584 S N 1.501 117.206 115.700 0.008 0.000 2.572 584 S HA 0.219 4.698 4.470 0.016 0.000 0.267 584 S C 1.464 176.073 174.600 0.015 0.000 1.361 584 S CA 0.653 58.858 58.200 0.009 0.000 1.009 584 S CB 0.549 63.748 63.200 -0.002 0.000 0.888 584 S HN 1.011 nan 8.310 nan 0.000 0.553 585 G N 2.040 110.849 108.800 0.014 0.000 2.422 585 G HA2 -0.139 3.830 3.960 0.016 0.000 0.218 585 G HA3 -0.139 3.830 3.960 0.016 0.000 0.218 585 G C 1.505 176.410 174.900 0.007 0.000 1.140 585 G CA 0.359 45.467 45.100 0.014 0.000 0.775 585 G HN 0.727 nan 8.290 nan 0.000 0.545 586 R N -0.221 120.280 120.500 0.001 0.000 2.070 586 R HA -0.026 4.323 4.340 0.016 0.000 0.233 586 R C 2.664 178.960 176.300 -0.007 0.000 1.137 586 R CA 1.272 57.369 56.100 -0.004 0.000 0.945 586 R CB -0.746 29.549 30.300 -0.007 0.000 0.845 586 R HN 0.269 nan 8.270 nan 0.000 0.430 587 V N 1.225 121.134 119.914 -0.007 0.000 2.332 587 V HA -0.256 3.874 4.120 0.016 0.000 0.248 587 V C 2.174 178.264 176.094 -0.008 0.000 1.055 587 V CA 1.950 64.243 62.300 -0.012 0.000 1.038 587 V CB -0.433 31.381 31.823 -0.015 0.000 0.651 587 V HN 0.353 nan 8.190 nan 0.000 0.450 588 E N 0.482 120.682 120.200 0.001 0.000 2.072 588 E HA -0.263 4.096 4.350 0.016 0.000 0.191 588 E C 2.122 178.722 176.600 -0.000 0.000 0.985 588 E CA 1.515 57.919 56.400 0.007 0.000 0.801 588 E CB -0.044 29.671 29.700 0.025 0.000 0.750 588 E HN 0.757 nan 8.360 nan 0.000 0.452 589 K N 0.131 120.529 120.400 -0.002 0.000 2.103 589 K HA 0.044 4.373 4.320 0.016 0.000 0.204 589 K C 1.849 178.438 176.600 -0.019 0.000 1.052 589 K CA 1.403 57.685 56.287 -0.008 0.000 0.945 589 K CB -0.437 32.060 32.500 -0.005 0.000 0.722 589 K HN 0.079 nan 8.250 nan 0.000 0.443 590 A N 0.910 123.719 122.820 -0.018 0.000 1.969 590 A HA 0.037 4.367 4.320 0.016 0.000 0.218 590 A C 2.206 179.770 177.584 -0.033 0.000 1.169 590 A CA 1.344 53.367 52.037 -0.023 0.000 0.635 590 A CB -0.606 18.383 19.000 -0.019 0.000 0.810 590 A HN 0.336 nan 8.150 nan 0.000 0.445 591 I N -0.513 120.037 120.570 -0.034 0.000 2.286 591 I HA -0.183 3.996 4.170 0.016 0.000 0.245 591 I C 2.932 178.984 176.117 -0.108 0.000 1.104 591 I CA 0.912 62.181 61.300 -0.052 0.000 1.397 591 I CB -0.222 37.767 38.000 -0.018 0.000 1.072 591 I HN 0.321 nan 8.210 nan 0.000 0.417 592 A N 0.414 123.183 122.820 -0.084 0.000 1.908 592 A HA -0.270 4.059 4.320 0.016 0.000 0.218 592 A C 1.919 179.441 177.584 -0.103 0.000 1.181 592 A CA 2.260 54.234 52.037 -0.104 0.000 0.627 592 A CB -0.687 18.284 19.000 -0.048 0.000 0.818 592 A HN 0.338 nan 8.150 nan 0.000 0.445 593 D N -0.410 119.949 120.400 -0.068 0.000 2.123 593 D HA -0.072 4.577 4.640 0.016 0.000 0.196 593 D C 2.008 178.271 176.300 -0.061 0.000 0.992 593 D CA 1.525 55.493 54.000 -0.052 0.000 0.833 593 D CB -0.592 40.187 40.800 -0.034 0.000 0.954 593 D HN 0.437 nan 8.370 nan 0.000 0.455 594 G N -0.055 108.700 108.800 -0.075 0.000 2.598 594 G HA2 -0.035 3.934 3.960 0.016 0.000 0.215 594 G HA3 -0.035 3.934 3.960 0.016 0.000 0.215 594 G C 0.553 175.402 174.900 -0.085 0.000 1.131 594 G CA -0.051 45.011 45.100 -0.064 0.000 0.785 594 G HN 0.138 nan 8.290 nan 0.000 0.539 595 V N 1.693 121.505 119.914 -0.170 0.000 2.529 595 V HA 0.120 4.250 4.120 0.016 0.000 0.292 595 V C 0.193 176.287 176.094 0.000 0.000 1.028 595 V CA -0.020 62.159 62.300 -0.201 0.000 1.074 595 V CB 1.142 32.696 31.823 -0.448 0.000 0.958 595 V HN 0.255 nan 8.190 nan 0.000 0.481 604 L N 3.523 124.844 121.223 0.163 0.000 2.288 604 L HA 0.678 5.027 4.340 0.016 0.000 0.283 604 L C -0.045 176.870 176.870 0.075 0.000 1.072 604 L CA -0.302 54.588 54.840 0.083 0.000 0.862 604 L CB 0.528 42.659 42.059 0.118 0.000 1.245 604 L HN 0.508 nan 8.230 nan 0.000 0.432 605 S N 4.789 120.525 115.700 0.060 0.000 2.438 605 S HA 0.796 5.276 4.470 0.016 0.000 0.293 605 S C -0.550 174.064 174.600 0.022 0.000 1.141 605 S CA -0.726 57.502 58.200 0.046 0.000 1.080 605 S CB 1.319 64.547 63.200 0.046 0.000 0.978 605 S HN 0.404 nan 8.310 nan 0.000 0.479 606 L N 2.637 123.874 121.223 0.024 0.000 2.422 606 L HA 0.414 4.763 4.340 0.016 0.000 0.264 606 L C -0.163 176.716 176.870 0.016 0.000 0.984 606 L CA -0.525 54.322 54.840 0.012 0.000 0.819 606 L CB 2.060 44.123 42.059 0.007 0.000 1.330 606 L HN 0.736 nan 8.230 nan 0.000 0.410 607 E N 2.553 122.758 120.200 0.008 0.000 2.414 607 E HA 0.034 4.394 4.350 0.016 0.000 0.263 607 E C -2.121 174.485 176.600 0.011 0.000 1.000 607 E CA -1.374 55.032 56.400 0.009 0.000 0.914 607 E CB 0.183 29.885 29.700 0.004 0.000 0.948 607 E HN 0.344 nan 8.360 nan 0.000 0.444 608 P HA -0.224 nan 4.420 nan 0.000 0.218 608 P C 1.006 178.311 177.300 0.008 0.000 1.150 608 P CA 1.479 64.592 63.100 0.021 0.000 0.841 608 P CB 0.198 31.913 31.700 0.024 0.000 0.784 609 D N -1.011 119.390 120.400 0.001 0.000 2.144 609 D HA -0.091 4.558 4.640 0.016 0.000 0.200 609 D C 1.869 178.159 176.300 -0.017 0.000 0.978 609 D CA 0.839 54.834 54.000 -0.007 0.000 0.833 609 D CB -0.327 40.470 40.800 -0.005 0.000 0.961 609 D HN 0.132 nan 8.370 nan 0.000 0.470 610 I N 0.773 121.334 120.570 -0.015 0.000 2.202 610 I HA -0.264 3.916 4.170 0.016 0.000 0.242 610 I C 2.674 178.768 176.117 -0.038 0.000 1.091 610 I CA 1.187 62.474 61.300 -0.023 0.000 1.368 610 I CB -0.510 37.480 38.000 -0.017 0.000 1.058 610 I HN 0.021 nan 8.210 nan 0.000 0.410 611 S N 1.084 116.763 115.700 -0.034 0.000 2.353 611 S HA -0.226 4.253 4.470 0.016 0.000 0.222 611 S C 1.881 176.399 174.600 -0.138 0.000 1.035 611 S CA 1.261 59.424 58.200 -0.062 0.000 1.025 611 S CB -0.589 62.604 63.200 -0.012 0.000 0.902 611 S HN 0.399 nan 8.310 nan 0.000 0.440 612 E N 1.267 121.401 120.200 -0.110 0.000 2.130 612 E HA -0.139 4.220 4.350 0.016 0.000 0.196 612 E C 2.351 178.878 176.600 -0.121 0.000 0.998 612 E CA 1.290 57.611 56.400 -0.133 0.000 0.806 612 E CB -0.717 28.948 29.700 -0.059 0.000 0.738 612 E HN 0.673 nan 8.360 nan 0.000 0.459 613 S N 0.507 116.157 115.700 -0.084 0.000 2.355 613 S HA -0.084 4.396 4.470 0.016 0.000 0.222 613 S C 2.121 176.675 174.600 -0.077 0.000 1.031 613 S CA 0.667 58.827 58.200 -0.066 0.000 0.993 613 S CB -0.155 63.018 63.200 -0.045 0.000 0.859 613 S HN 0.184 nan 8.310 nan 0.000 0.453 614 I N 1.193 121.712 120.570 -0.086 0.000 2.315 614 I HA -0.094 4.086 4.170 0.016 0.000 0.248 614 I C 2.329 178.375 176.117 -0.120 0.000 1.117 614 I CA 0.744 61.992 61.300 -0.086 0.000 1.404 614 I CB -0.473 37.484 38.000 -0.071 0.000 1.071 614 I HN 0.182 nan 8.210 nan 0.000 0.419 615 V N 2.045 121.842 119.914 -0.195 0.000 2.287 615 V HA -0.298 3.832 4.120 0.016 0.000 0.248 615 V C 2.721 178.718 176.094 -0.161 0.000 1.053 615 V CA 2.559 64.696 62.300 -0.272 0.000 1.027 615 V CB -0.862 30.601 31.823 -0.600 0.000 0.646 615 V HN 0.554 nan 8.190 nan 0.000 0.447 616 R N 0.711 121.136 120.500 -0.124 0.000 2.090 616 R HA -0.082 4.268 4.340 0.016 0.000 0.228 616 R C 2.232 178.496 176.300 -0.061 0.000 1.110 616 R CA 1.647 57.702 56.100 -0.075 0.000 0.973 616 R CB -0.950 29.316 30.300 -0.056 0.000 0.869 616 R HN 0.467 nan 8.270 nan 0.000 0.440 617 S N 1.411 117.074 115.700 -0.062 0.000 2.359 617 S HA -0.158 4.321 4.470 0.016 0.000 0.223 617 S C 2.150 176.716 174.600 -0.056 0.000 1.039 617 S CA 1.486 59.655 58.200 -0.052 0.000 1.042 617 S CB -0.661 62.511 63.200 -0.048 0.000 0.915 617 S HN 0.146 nan 8.310 nan 0.000 0.439 618 V N 2.429 122.304 119.914 -0.066 0.000 2.282 618 V HA -0.269 3.860 4.120 0.016 0.000 0.249 618 V C 2.826 178.873 176.094 -0.080 0.000 1.057 618 V CA 1.892 64.149 62.300 -0.071 0.000 1.032 618 V CB -1.386 30.396 31.823 -0.068 0.000 0.645 618 V HN 0.604 nan 8.190 nan 0.000 0.447 619 A N -0.802 121.977 122.820 -0.068 0.000 1.902 619 A HA -0.256 4.074 4.320 0.016 0.000 0.217 619 A C 2.378 179.927 177.584 -0.059 0.000 1.181 619 A CA 2.132 54.134 52.037 -0.059 0.000 0.623 619 A CB -0.463 18.521 19.000 -0.026 0.000 0.818 619 A HN 0.506 nan 8.150 nan 0.000 0.443 620 K N -0.656 119.715 120.400 -0.049 0.000 2.103 620 K HA -0.118 4.212 4.320 0.016 0.000 0.204 620 K C 1.711 178.282 176.600 -0.047 0.000 1.052 620 K CA 1.231 57.494 56.287 -0.041 0.000 0.945 620 K CB -0.059 32.421 32.500 -0.033 0.000 0.722 620 K HN 0.394 nan 8.250 nan 0.000 0.443 621 E N 0.384 120.551 120.200 -0.055 0.000 2.107 621 E HA -0.124 4.236 4.350 0.016 0.000 0.191 621 E C 1.895 178.452 176.600 -0.073 0.000 0.982 621 E CA 1.011 57.377 56.400 -0.056 0.000 0.809 621 E CB -0.151 29.516 29.700 -0.055 0.000 0.756 621 E HN 0.364 nan 8.360 nan 0.000 0.459 622 A N 1.309 124.069 122.820 -0.100 0.000 1.930 622 A HA -0.194 4.136 4.320 0.016 0.000 0.217 622 A C 2.127 179.639 177.584 -0.120 0.000 1.175 622 A CA 1.665 53.617 52.037 -0.142 0.000 0.627 622 A CB -0.359 18.504 19.000 -0.229 0.000 0.815 622 A HN 0.137 nan 8.150 nan 0.000 0.443 623 E N -0.006 120.140 120.200 -0.090 0.000 2.058 623 E HA -0.217 4.142 4.350 0.016 0.000 0.194 623 E C 2.196 178.768 176.600 -0.047 0.000 0.997 623 E CA 1.666 58.030 56.400 -0.061 0.000 0.801 623 E CB -0.202 29.474 29.700 -0.040 0.000 0.746 623 E HN 0.542 nan 8.360 nan 0.000 0.450 624 Q N -0.267 119.507 119.800 -0.044 0.000 2.112 624 Q HA -0.174 4.176 4.340 0.016 0.000 0.206 624 Q C 2.343 178.324 176.000 -0.032 0.000 0.987 624 Q CA 1.115 56.898 55.803 -0.033 0.000 0.858 624 Q CB -0.519 28.201 28.738 -0.030 0.000 0.905 624 Q HN 0.298 nan 8.270 nan 0.000 0.420 625 L N 0.329 121.527 121.223 -0.043 0.000 2.027 625 L HA -0.107 4.243 4.340 0.016 0.000 0.206 625 L C 2.303 179.155 176.870 -0.029 0.000 1.074 625 L CA 1.608 56.425 54.840 -0.037 0.000 0.745 625 L CB -0.656 41.373 42.059 -0.050 0.000 0.898 625 L HN 0.028 nan 8.230 nan 0.000 0.433 626 S N -0.835 114.842 115.700 -0.040 0.000 2.481 626 S HA -0.041 4.439 4.470 0.016 0.000 0.231 626 S C 1.798 176.390 174.600 -0.012 0.000 0.996 626 S CA 0.348 58.534 58.200 -0.025 0.000 0.942 626 S CB -0.207 62.971 63.200 -0.036 0.000 0.768 626 S HN 0.150 nan 8.310 nan 0.000 0.520 627 L N 1.421 122.634 121.223 -0.016 0.000 2.201 627 L HA 0.052 4.402 4.340 0.016 0.000 0.212 627 L C 1.586 178.453 176.870 -0.005 0.000 1.105 627 L CA 1.525 56.360 54.840 -0.009 0.000 0.775 627 L CB -0.221 41.832 42.059 -0.011 0.000 0.913 627 L HN 0.156 nan 8.230 nan 0.000 0.440 628 R N -0.966 119.530 120.500 -0.006 0.000 2.696 628 R HA 0.205 4.554 4.340 0.016 0.000 0.355 628 R C -0.073 176.228 176.300 0.002 0.000 1.138 628 R CA -0.195 55.904 56.100 -0.002 0.000 1.059 628 R CB 0.404 30.701 30.300 -0.004 0.000 1.380 628 R HN 0.134 nan 8.270 nan 0.000 0.578 629 Q N 0.374 120.176 119.800 0.004 0.000 2.480 629 Q HA -0.181 4.169 4.340 0.016 0.000 0.265 629 Q C -0.666 175.341 176.000 0.012 0.000 1.072 629 Q CA 1.312 57.121 55.803 0.009 0.000 1.018 629 Q CB -0.900 27.845 28.738 0.010 0.000 1.433 629 Q HN 0.483 nan 8.270 nan 0.000 0.513 630 E N 0.295 120.500 120.200 0.007 0.000 2.202 630 E HA 0.348 4.707 4.350 0.016 0.000 0.272 630 E C -0.135 176.472 176.600 0.012 0.000 0.951 630 E CA -0.419 55.988 56.400 0.011 0.000 0.813 630 E CB 1.081 30.783 29.700 0.004 0.000 1.151 630 E HN -0.020 nan 8.360 nan 0.000 0.398 631 T N 1.227 115.800 114.554 0.030 0.000 2.779 631 T HA 0.314 4.674 4.350 0.016 0.000 0.296 631 T C 0.194 174.899 174.700 0.009 0.000 0.938 631 T CA -0.457 61.669 62.100 0.043 0.000 1.119 631 T CB 0.531 69.461 68.868 0.103 0.000 0.891 631 T HN 0.437 nan 8.240 nan 0.000 0.526 632 A N 4.579 127.380 122.820 -0.032 0.000 2.396 632 A HA 0.579 4.908 4.320 0.016 0.000 0.279 632 A C -0.037 177.488 177.584 -0.097 0.000 1.165 632 A CA -0.447 51.541 52.037 -0.082 0.000 0.824 632 A CB -0.393 18.519 19.000 -0.147 0.000 1.100 632 A HN 0.814 nan 8.150 nan 0.000 0.516 633 I N 1.735 122.235 120.570 -0.117 0.000 2.740 633 I HA 0.482 4.662 4.170 0.016 0.000 0.303 633 I C -0.657 175.365 176.117 -0.158 0.000 1.044 633 I CA -0.666 60.521 61.300 -0.189 0.000 1.064 633 I CB 2.161 40.002 38.000 -0.264 0.000 1.249 633 I HN 0.565 nan 8.210 nan 0.000 0.433 634 L N 5.918 127.034 121.223 -0.178 0.000 2.376 634 L HA 0.587 4.937 4.340 0.016 0.000 0.275 634 L C -1.433 175.337 176.870 -0.166 0.000 0.987 634 L CA -0.157 54.599 54.840 -0.140 0.000 0.828 634 L CB 1.234 43.223 42.059 -0.117 0.000 1.249 634 L HN 0.444 nan 8.230 nan 0.000 0.409 635 L N 4.905 126.044 121.223 -0.140 0.000 2.322 635 L HA 0.756 5.106 4.340 0.016 0.000 0.279 635 L C -0.416 176.286 176.870 -0.280 0.000 1.036 635 L CA -0.520 54.191 54.840 -0.215 0.000 0.807 635 L CB 1.554 43.565 42.059 -0.080 0.000 1.226 635 L HN 0.943 nan 8.230 nan 0.000 0.433 636 C N -0.447 118.520 119.300 -0.555 0.000 3.314 636 C HA 0.649 5.118 4.460 0.016 0.000 0.344 636 C C 0.098 174.616 174.990 -0.787 0.000 1.461 636 C CA -0.997 57.734 59.018 -0.479 0.000 1.249 636 C CB 1.210 28.826 27.740 -0.206 0.000 1.632 636 C HN 0.803 nan 8.230 nan 0.000 0.452 637 S N 0.552 116.081 115.700 -0.285 0.000 2.592 637 S HA 0.511 4.990 4.470 0.016 0.000 0.271 637 S C -1.750 172.796 174.600 -0.091 0.000 1.326 637 S CA -0.348 57.813 58.200 -0.065 0.000 1.024 637 S CB 0.677 63.977 63.200 0.166 0.000 0.921 637 S HN 0.711 nan 8.310 nan 0.000 0.527 638 P HA -0.083 nan 4.420 nan 0.000 0.216 638 P C -1.244 176.045 177.300 -0.019 0.000 1.157 638 P CA 1.581 64.660 63.100 -0.034 0.000 0.880 638 P CB -1.301 30.411 31.700 0.020 0.000 0.791 639 P HA -0.013 nan 4.420 nan 0.000 0.234 639 P C 1.069 178.439 177.300 0.118 0.000 1.167 639 P CA 1.020 64.156 63.100 0.060 0.000 0.763 639 P CB -0.154 31.587 31.700 0.069 0.000 0.835 640 V N -0.662 119.297 119.914 0.074 0.000 3.523 640 V HA 0.097 4.226 4.120 0.016 0.000 0.255 640 V C 2.770 178.903 176.094 0.065 0.000 1.226 640 V CA 0.116 62.484 62.300 0.114 0.000 1.092 640 V CB -0.656 31.193 31.823 0.043 0.000 0.817 640 V HN 0.017 nan 8.190 nan 0.000 0.458 641 R N 1.150 121.625 120.500 -0.041 0.000 2.115 641 R HA -0.262 4.087 4.340 0.016 0.000 0.239 641 R C 2.392 178.611 176.300 -0.135 0.000 1.133 641 R CA 2.700 58.735 56.100 -0.108 0.000 0.935 641 R CB -0.449 29.763 30.300 -0.147 0.000 0.853 641 R HN 0.595 nan 8.270 nan 0.000 0.433 642 M N -0.452 119.014 119.600 -0.223 0.000 2.149 642 M HA -0.211 4.279 4.480 0.016 0.000 0.261 642 M C 1.409 177.486 176.300 -0.371 0.000 1.064 642 M CA 1.764 56.850 55.300 -0.356 0.000 1.102 642 M CB -0.282 32.002 32.600 -0.527 0.000 1.369 642 M HN 0.133 nan 8.290 nan 0.000 0.408 643 Y N 0.075 120.310 120.300 -0.109 0.000 2.286 643 Y HA -0.060 4.499 4.550 0.016 0.000 0.293 643 Y C 2.431 178.293 175.900 -0.062 0.000 1.124 643 Y CA 1.216 59.262 58.100 -0.090 0.000 1.178 643 Y CB -0.954 37.456 38.460 -0.083 0.000 1.010 643 Y HN 0.036 nan 8.280 nan 0.000 0.536 644 V N 0.355 120.312 119.914 0.072 0.000 2.332 644 V HA -0.324 3.806 4.120 0.016 0.000 0.248 644 V C 2.397 178.494 176.094 0.005 0.000 1.055 644 V CA 2.223 64.537 62.300 0.023 0.000 1.038 644 V CB -0.599 31.214 31.823 -0.017 0.000 0.651 644 V HN 0.236 nan 8.190 nan 0.000 0.450 645 K N 0.264 120.644 120.400 -0.035 0.000 2.026 645 K HA -0.211 4.119 4.320 0.016 0.000 0.208 645 K C 2.233 178.820 176.600 -0.022 0.000 1.048 645 K CA 1.719 57.981 56.287 -0.042 0.000 0.929 645 K CB -0.468 31.979 32.500 -0.088 0.000 0.713 645 K HN 0.491 nan 8.250 nan 0.000 0.439 646 Q N -0.393 119.384 119.800 -0.037 0.000 2.077 646 Q HA -0.198 4.151 4.340 0.016 0.000 0.206 646 Q C 1.996 178.024 176.000 0.046 0.000 0.989 646 Q CA 1.849 57.643 55.803 -0.015 0.000 0.853 646 Q CB -0.298 28.431 28.738 -0.015 0.000 0.907 646 Q HN 0.295 nan 8.270 nan 0.000 0.418 647 L N 0.317 121.586 121.223 0.077 0.000 2.017 647 L HA -0.164 4.186 4.340 0.016 0.000 0.208 647 L C 1.794 178.792 176.870 0.213 0.000 1.073 647 L CA 1.736 56.653 54.840 0.128 0.000 0.745 647 L CB -0.341 41.772 42.059 0.088 0.000 0.894 647 L HN 0.223 nan 8.230 nan 0.000 0.432 648 L N -0.700 120.618 121.223 0.158 0.000 2.554 648 L HA -0.040 4.309 4.340 0.016 0.000 0.226 648 L C 2.356 179.356 176.870 0.217 0.000 1.137 648 L CA 0.384 55.359 54.840 0.225 0.000 0.863 648 L CB -0.493 41.643 42.059 0.128 0.000 0.985 648 L HN 0.441 nan 8.230 nan 0.000 0.451 649 E N 1.223 121.488 120.200 0.107 0.000 2.038 649 E HA -0.298 4.062 4.350 0.016 0.000 0.195 649 E C 2.220 178.797 176.600 -0.038 0.000 1.000 649 E CA 1.485 57.896 56.400 0.018 0.000 0.803 649 E CB 0.085 29.769 29.700 -0.026 0.000 0.750 649 E HN 0.367 nan 8.360 nan 0.000 0.448 650 R N -1.194 119.231 120.500 -0.125 0.000 2.189 650 R HA -0.110 4.240 4.340 0.016 0.000 0.218 650 R C 1.897 177.985 176.300 -0.355 0.000 1.074 650 R CA 1.079 56.996 56.100 -0.306 0.000 0.991 650 R CB 0.019 30.032 30.300 -0.480 0.000 0.883 650 R HN 0.246 nan 8.270 nan 0.000 0.457 651 Y N -1.904 118.414 120.300 0.030 0.000 2.262 651 Y HA 0.108 4.667 4.550 0.016 0.000 0.295 651 Y C 0.351 176.337 175.900 0.143 0.000 1.121 651 Y CA 0.465 58.608 58.100 0.070 0.000 1.144 651 Y CB 0.309 38.815 38.460 0.077 0.000 1.043 651 Y HN -0.116 nan 8.280 nan 0.000 0.528 652 F N 1.981 122.013 119.950 0.137 0.000 2.902 652 F HA 0.380 4.917 4.527 0.015 0.000 0.368 652 F C -2.070 173.745 175.800 0.025 0.000 1.202 652 F CA -2.921 55.115 58.000 0.061 0.000 1.109 652 F CB 1.358 40.389 39.000 0.053 0.000 1.418 652 F HN -0.219 nan 8.300 nan 0.000 0.527 653 P HA -0.204 nan 4.420 nan 0.000 0.215 653 P C 0.204 177.503 177.300 -0.002 0.000 1.157 653 P CA 1.695 64.740 63.100 -0.091 0.000 0.874 653 P CB 0.027 31.617 31.700 -0.183 0.000 0.790 654 D N -1.379 119.027 120.400 0.011 0.000 2.722 654 D HA 0.214 4.864 4.640 0.016 0.000 0.239 654 D C 0.091 176.628 176.300 0.395 0.000 1.249 654 D CA -0.504 53.596 54.000 0.167 0.000 0.830 654 D CB -0.792 40.062 40.800 0.090 0.000 1.025 654 D HN 0.017 nan 8.370 nan 0.000 0.486 655 L N 1.151 122.635 121.223 0.434 0.000 2.283 655 L HA 0.406 4.756 4.340 0.016 0.000 0.287 655 L C -2.536 174.367 176.870 0.055 0.000 1.073 655 L CA -2.113 52.835 54.840 0.180 0.000 0.822 655 L CB 0.537 42.646 42.059 0.083 0.000 1.186 655 L HN -0.128 nan 8.230 nan 0.000 0.436 656 P HA 0.084 nan 4.420 nan 0.000 0.266 656 P C -1.126 176.059 177.300 -0.193 0.000 1.215 656 P CA -0.012 63.015 63.100 -0.121 0.000 0.763 656 P CB 0.741 32.230 31.700 -0.351 0.000 0.806 657 V N 5.816 125.641 119.914 -0.148 0.000 2.328 657 V HA 0.297 4.426 4.120 0.016 0.000 0.278 657 V C 0.346 176.330 176.094 -0.183 0.000 1.021 657 V CA -0.361 61.846 62.300 -0.155 0.000 0.838 657 V CB 0.660 32.420 31.823 -0.106 0.000 0.999 657 V HN 0.393 nan 8.190 nan 0.000 0.447 658 L N 3.719 124.805 121.223 -0.228 0.000 2.334 658 L HA 0.722 5.072 4.340 0.016 0.000 0.270 658 L C 0.504 177.226 176.870 -0.247 0.000 1.018 658 L CA -0.377 54.334 54.840 -0.216 0.000 0.811 658 L CB 2.239 44.156 42.059 -0.237 0.000 1.271 658 L HN 0.712 nan 8.230 nan 0.000 0.443 659 S N -0.857 114.714 115.700 -0.216 0.000 2.638 659 S HA 0.343 4.823 4.470 0.016 0.000 0.298 659 S C 0.686 175.161 174.600 -0.207 0.000 1.111 659 S CA -0.587 57.436 58.200 -0.295 0.000 1.027 659 S CB 0.969 64.056 63.200 -0.188 0.000 1.064 659 S HN 0.451 nan 8.310 nan 0.000 0.525 660 Y N 1.775 122.064 120.300 -0.017 0.000 2.256 660 Y HA -0.071 4.488 4.550 0.016 0.000 0.288 660 Y C 2.127 178.029 175.900 0.003 0.000 1.155 660 Y CA 1.518 59.612 58.100 -0.008 0.000 1.203 660 Y CB -1.011 37.447 38.460 -0.004 0.000 0.980 660 Y HN 0.715 nan 8.280 nan 0.000 0.530 661 N N 0.074 118.855 118.700 0.135 0.000 2.521 661 N HA -0.066 4.683 4.740 0.016 0.000 0.188 661 N C 0.803 176.349 175.510 0.061 0.000 1.146 661 N CA 0.231 53.338 53.050 0.094 0.000 0.893 661 N CB -0.025 38.513 38.487 0.084 0.000 0.975 661 N HN 0.569 nan 8.380 nan 0.000 0.451 662 E N 0.111 120.336 120.200 0.043 0.000 2.473 662 E HA 0.150 4.509 4.350 0.016 0.000 0.204 662 E C -0.124 176.510 176.600 0.057 0.000 0.994 662 E CA 0.038 56.461 56.400 0.038 0.000 0.945 662 E CB 0.728 30.434 29.700 0.010 0.000 0.990 662 E HN 0.234 nan 8.360 nan 0.000 0.493 663 L N 2.323 123.584 121.223 0.064 0.000 2.276 663 L HA 0.236 4.586 4.340 0.016 0.000 0.286 663 L C 0.360 177.271 176.870 0.069 0.000 1.061 663 L CA -0.421 54.462 54.840 0.073 0.000 0.807 663 L CB 1.093 43.199 42.059 0.078 0.000 1.177 663 L HN -0.024 nan 8.230 nan 0.000 0.429 664 E N 1.303 121.540 120.200 0.061 0.000 2.437 664 E HA -0.026 4.333 4.350 0.016 0.000 0.263 664 E C 0.860 177.488 176.600 0.047 0.000 1.030 664 E CA 0.248 56.679 56.400 0.051 0.000 0.934 664 E CB 1.069 30.797 29.700 0.046 0.000 0.943 664 E HN 0.759 nan 8.360 nan 0.000 0.444 665 A N 3.829 126.673 122.820 0.040 0.000 1.986 665 A HA -0.247 4.083 4.320 0.016 0.000 0.220 665 A C 1.642 179.241 177.584 0.026 0.000 1.171 665 A CA 1.940 53.996 52.037 0.031 0.000 0.640 665 A CB -0.531 18.484 19.000 0.026 0.000 0.811 665 A HN 0.758 nan 8.150 nan 0.000 0.451 666 N N 0.072 118.788 118.700 0.027 0.000 2.521 666 N HA 0.009 4.758 4.740 0.016 0.000 0.188 666 N C -0.162 175.363 175.510 0.025 0.000 1.146 666 N CA 0.458 53.522 53.050 0.023 0.000 0.893 666 N CB -0.373 38.127 38.487 0.022 0.000 0.975 666 N HN 0.198 nan 8.380 nan 0.000 0.451 667 V N 1.579 121.512 119.914 0.031 0.000 2.461 667 V HA 0.112 4.242 4.120 0.016 0.000 0.275 667 V C 0.341 176.452 176.094 0.029 0.000 1.047 667 V CA -0.671 61.650 62.300 0.035 0.000 0.955 667 V CB 1.074 32.926 31.823 0.048 0.000 0.988 667 V HN 0.181 nan 8.190 nan 0.000 0.471 668 E N 3.906 124.122 120.200 0.026 0.000 2.070 668 E HA 0.336 4.695 4.350 0.016 0.000 0.282 668 E C -0.961 175.652 176.600 0.022 0.000 1.104 668 E CA -0.194 56.218 56.400 0.019 0.000 0.876 668 E CB 1.473 31.183 29.700 0.016 0.000 1.055 668 E HN 0.419 nan 8.360 nan 0.000 0.401 669 V N 3.715 123.642 119.914 0.021 0.000 2.555 669 V HA 0.279 4.408 4.120 0.016 0.000 0.302 669 V C -0.221 175.883 176.094 0.016 0.000 1.038 669 V CA -0.617 61.698 62.300 0.025 0.000 0.887 669 V CB 1.815 33.663 31.823 0.043 0.000 0.991 669 V HN 0.628 nan 8.190 nan 0.000 0.434 670 Q N 2.393 122.202 119.800 0.014 0.000 2.305 670 Q HA 0.486 4.836 4.340 0.016 0.000 0.271 670 Q C -0.984 175.020 176.000 0.007 0.000 1.046 670 Q CA -0.431 55.376 55.803 0.008 0.000 0.798 670 Q CB 2.223 30.963 28.738 0.004 0.000 1.286 670 Q HN 0.762 nan 8.270 nan 0.000 0.435 671 S N 3.349 119.052 115.700 0.006 0.000 2.564 671 S HA 0.252 4.732 4.470 0.016 0.000 0.278 671 S C 0.426 175.023 174.600 -0.004 0.000 1.333 671 S CA -0.163 58.039 58.200 0.003 0.000 1.048 671 S CB 0.701 63.904 63.200 0.006 0.000 0.900 671 S HN 0.615 nan 8.310 nan 0.000 0.505 672 I N 1.067 121.631 120.570 -0.009 0.000 4.471 672 I HA 0.327 4.506 4.170 0.016 0.000 0.326 672 I C 1.025 177.133 176.117 -0.016 0.000 1.300 672 I CA 0.380 61.672 61.300 -0.012 0.000 1.237 672 I CB 0.483 38.474 38.000 -0.015 0.000 1.195 672 I HN 0.710 nan 8.210 nan 0.000 0.427 673 G N 0.116 108.904 108.800 -0.018 0.000 2.667 673 G HA2 0.630 4.600 3.960 0.016 0.000 0.298 673 G HA3 0.630 4.600 3.960 0.016 0.000 0.298 673 G C -1.769 173.120 174.900 -0.018 0.000 1.377 673 G CA -0.391 44.697 45.100 -0.021 0.000 0.964 673 G HN -0.254 nan 8.290 nan 0.000 0.493 674 V N 1.644 121.548 119.914 -0.016 0.000 2.378 674 V HA 0.303 4.433 4.120 0.016 0.000 0.288 674 V C 0.348 176.431 176.094 -0.018 0.000 1.016 674 V CA -0.771 61.522 62.300 -0.012 0.000 0.840 674 V CB 1.466 33.286 31.823 -0.005 0.000 0.994 674 V HN 0.613 nan 8.190 nan 0.000 0.431 675 V N 4.957 124.858 119.914 -0.022 0.000 2.493 675 V HA 0.110 4.240 4.120 0.016 0.000 0.292 675 V C 0.227 176.307 176.094 -0.023 0.000 1.016 675 V CA 0.665 62.948 62.300 -0.028 0.000 1.097 675 V CB 0.638 32.441 31.823 -0.035 0.000 0.947 675 V HN 0.850 nan 8.190 nan 0.000 0.479 676 D N 0.000 120.385 120.400 -0.026 0.000 6.856 676 D HA 0.000 4.650 4.640 0.016 0.000 0.175 676 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 676 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 676 D HN 0.000 nan 8.370 nan 0.000 0.683