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 3ki4_1_A DATA FIRST_RESID 425 DATA SEQUENCE HMAVITPQGV TNWTYQELEA THQALTREGY VFVGYHGTNH VAAQTIVNRI DATA SEQUENCE APVXXXXXTE NEEKWGGLYV ATHAEVAHGY ARIKEGTGEY GLPTRAERDA DATA SEQUENCE RGVMLRVYIP RASLERFYRT NTPLENAEEH ITQVIGHSLP LRNEAFTGPE DATA SEQUENCE SAGGEDETVI GWDMAIHAVA IPSTIPGNAY EELAIDEEAV AKEQSISTKP DATA SEQUENCE PYKE 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 425 H HA 0.000 nan 4.556 nan 0.000 0.296 425 H C 0.000 175.349 175.328 0.034 0.000 0.993 425 H CA 0.000 56.061 56.048 0.022 0.000 1.023 425 H CB 0.000 29.769 29.762 0.012 0.000 1.292 426 M N 0.566 120.259 119.600 0.156 0.000 2.359 426 M HA 0.555 5.008 4.480 -0.044 0.000 0.322 426 M C 0.792 177.062 176.300 -0.050 0.000 1.166 426 M CA -0.135 55.257 55.300 0.155 0.000 1.067 426 M CB 1.422 34.202 32.600 0.301 0.000 1.523 426 M HN 0.705 nan 8.290 nan 0.000 0.467 427 A N 1.005 123.752 122.820 -0.121 0.000 2.791 427 A HA -0.096 4.197 4.320 -0.044 0.000 0.292 427 A C -0.321 177.084 177.584 -0.299 0.000 1.487 427 A CA 0.068 51.752 52.037 -0.588 0.000 0.760 427 A CB -2.499 15.627 19.000 -1.456 0.000 1.031 427 A HN 0.557 nan 8.150 nan 0.000 0.503 428 V N 1.228 121.080 119.914 -0.103 0.000 2.439 428 V HA 0.244 4.337 4.120 -0.044 0.000 0.271 428 V C 0.912 176.982 176.094 -0.041 0.000 1.040 428 V CA 0.311 62.578 62.300 -0.055 0.000 1.002 428 V CB 0.920 32.746 31.823 0.005 0.000 1.000 428 V HN 0.445 nan 8.190 nan 0.000 0.477 429 I N 5.860 126.407 120.570 -0.040 0.000 2.416 429 I HA 0.320 4.464 4.170 -0.044 0.000 0.288 429 I C 0.777 176.910 176.117 0.026 0.000 1.051 429 I CA 0.369 61.671 61.300 0.004 0.000 1.375 429 I CB 1.161 39.175 38.000 0.023 0.000 1.407 429 I HN 0.793 nan 8.210 nan 0.000 0.516 430 T N 2.700 117.264 114.554 0.016 0.000 2.907 430 T HA 0.448 4.772 4.350 -0.044 0.000 0.290 430 T C -2.259 172.364 174.700 -0.128 0.000 1.066 430 T CA -1.972 60.117 62.100 -0.019 0.000 1.012 430 T CB 1.964 70.818 68.868 -0.023 0.000 1.184 430 T HN 0.190 nan 8.240 nan 0.000 0.522 431 P HA 0.015 nan 4.420 nan 0.000 0.225 431 P C 0.918 177.968 177.300 -0.417 0.000 1.148 431 P CA 0.895 63.506 63.100 -0.815 0.000 0.779 431 P CB 0.112 31.484 31.700 -0.546 0.000 0.780 432 Q N -1.264 118.425 119.800 -0.185 0.000 2.194 432 Q HA 0.419 4.732 4.340 -0.044 0.000 0.214 432 Q C 0.778 176.761 176.000 -0.028 0.000 0.838 432 Q CA 0.219 55.970 55.803 -0.088 0.000 0.972 432 Q CB 1.421 30.125 28.738 -0.056 0.000 1.131 432 Q HN 0.140 nan 8.270 nan 0.000 0.498 433 G N 0.011 108.801 108.800 -0.018 0.000 2.359 433 G HA2 0.019 3.953 3.960 -0.044 0.000 0.314 433 G HA3 0.019 3.953 3.960 -0.044 0.000 0.314 433 G C -1.513 173.413 174.900 0.044 0.000 1.364 433 G CA -0.976 44.144 45.100 0.033 0.000 0.978 433 G HN -0.061 nan 8.290 nan 0.000 0.615 434 V N 1.396 121.356 119.914 0.077 0.000 2.432 434 V HA 0.670 4.764 4.120 -0.044 0.000 0.275 434 V C 1.042 177.201 176.094 0.109 0.000 1.043 434 V CA 0.443 62.785 62.300 0.069 0.000 0.925 434 V CB 0.884 32.755 31.823 0.079 0.000 0.985 434 V HN 1.287 nan 8.190 nan 0.000 0.466 435 T N 1.320 115.924 114.554 0.084 0.000 2.950 435 T HA 0.442 4.766 4.350 -0.044 0.000 0.288 435 T C 0.116 174.910 174.700 0.157 0.000 1.035 435 T CA -0.744 61.423 62.100 0.112 0.000 1.028 435 T CB 1.175 70.087 68.868 0.074 0.000 1.109 435 T HN 0.671 nan 8.240 nan 0.000 0.514 436 N N 0.791 119.592 118.700 0.167 0.000 2.708 436 N HA -0.149 4.565 4.740 -0.044 0.000 0.255 436 N C -1.209 174.513 175.510 0.353 0.000 1.046 436 N CA 0.765 53.930 53.050 0.192 0.000 0.715 436 N CB -1.147 37.430 38.487 0.150 0.000 0.895 436 N HN 0.875 nan 8.380 nan 0.000 0.545 437 W N 1.361 122.683 121.300 0.037 0.000 2.525 437 W HA 0.121 4.756 4.660 -0.041 0.000 0.294 437 W C -0.167 176.378 176.519 0.043 0.000 1.044 437 W CA -0.360 57.007 57.345 0.038 0.000 1.169 437 W CB 0.748 30.238 29.460 0.049 0.000 1.042 437 W HN 0.125 nan 8.180 nan 0.000 0.316 438 T N -0.026 114.435 114.554 -0.155 0.000 2.881 438 T HA 0.126 4.450 4.350 -0.044 0.000 0.278 438 T C 0.604 175.082 174.700 -0.369 0.000 0.982 438 T CA -0.197 61.799 62.100 -0.172 0.000 0.989 438 T CB 1.664 70.477 68.868 -0.091 0.000 1.058 438 T HN 0.392 nan 8.240 nan 0.000 0.529 439 Y N 1.487 121.629 120.300 -0.264 0.000 2.207 439 Y HA -0.160 4.364 4.550 -0.043 0.000 0.287 439 Y C 2.499 178.230 175.900 -0.282 0.000 1.156 439 Y CA 1.837 59.774 58.100 -0.271 0.000 1.182 439 Y CB -0.546 37.819 38.460 -0.158 0.000 0.979 439 Y HN 0.661 nan 8.280 nan 0.000 0.521 440 Q N 0.556 120.161 119.800 -0.325 0.000 2.124 440 Q HA -0.153 4.160 4.340 -0.044 0.000 0.202 440 Q C 2.080 177.837 176.000 -0.404 0.000 0.977 440 Q CA 2.076 57.685 55.803 -0.324 0.000 0.850 440 Q CB -0.228 28.448 28.738 -0.105 0.000 0.901 440 Q HN 0.629 nan 8.270 nan 0.000 0.429 441 E N -0.074 119.858 120.200 -0.447 0.000 2.072 441 E HA -0.158 4.165 4.350 -0.044 0.000 0.191 441 E C 1.794 177.958 176.600 -0.727 0.000 0.985 441 E CA 0.829 56.953 56.400 -0.459 0.000 0.801 441 E CB -0.169 29.320 29.700 -0.352 0.000 0.750 441 E HN 0.201 nan 8.360 nan 0.000 0.452 442 L N 1.685 122.187 121.223 -1.203 0.000 2.046 442 L HA -0.203 4.110 4.340 -0.044 0.000 0.208 442 L C 2.186 178.773 176.870 -0.471 0.000 1.077 442 L CA 1.955 56.231 54.840 -0.940 0.000 0.747 442 L CB -0.376 41.177 42.059 -0.843 0.000 0.896 442 L HN 0.069 nan 8.230 nan 0.000 0.432 443 E N -0.579 119.213 120.200 -0.680 0.000 2.085 443 E HA -0.244 4.079 4.350 -0.044 0.000 0.194 443 E C 2.071 178.577 176.600 -0.157 0.000 0.994 443 E CA 1.244 57.376 56.400 -0.446 0.000 0.801 443 E CB -0.203 29.158 29.700 -0.565 0.000 0.743 443 E HN 0.654 nan 8.360 nan 0.000 0.453 444 A N 0.030 122.748 122.820 -0.171 0.000 1.969 444 A HA -0.126 4.168 4.320 -0.044 0.000 0.218 444 A C 2.321 179.895 177.584 -0.018 0.000 1.169 444 A CA 1.775 53.770 52.037 -0.069 0.000 0.635 444 A CB -0.695 18.266 19.000 -0.064 0.000 0.810 444 A HN 0.304 nan 8.150 nan 0.000 0.445 445 T N -1.280 113.275 114.554 0.002 0.000 2.777 445 T HA -0.143 4.181 4.350 -0.044 0.000 0.266 445 T C 1.858 176.576 174.700 0.030 0.000 1.040 445 T CA 1.800 63.944 62.100 0.073 0.000 1.141 445 T CB -0.410 68.618 68.868 0.266 0.000 0.868 445 T HN 0.789 nan 8.240 nan 0.000 0.444 446 H N 1.322 120.376 119.070 -0.027 0.000 2.353 446 H HA -0.028 4.502 4.556 -0.044 0.000 0.300 446 H C 2.358 177.695 175.328 0.014 0.000 1.090 446 H CA 1.706 57.759 56.048 0.009 0.000 1.327 446 H CB -0.118 29.668 29.762 0.039 0.000 1.383 446 H HN 0.372 nan 8.280 nan 0.000 0.508 447 Q N -0.427 119.376 119.800 0.005 0.000 2.124 447 Q HA -0.092 4.222 4.340 -0.044 0.000 0.202 447 Q C 2.541 178.503 176.000 -0.064 0.000 0.977 447 Q CA 1.152 56.937 55.803 -0.031 0.000 0.850 447 Q CB -0.094 28.656 28.738 0.020 0.000 0.901 447 Q HN 0.616 nan 8.270 nan 0.000 0.429 448 A N 0.764 123.555 122.820 -0.049 0.000 1.933 448 A HA -0.146 4.147 4.320 -0.044 0.000 0.218 448 A C 2.046 179.598 177.584 -0.053 0.000 1.175 448 A CA 0.997 53.011 52.037 -0.038 0.000 0.628 448 A CB -0.606 18.383 19.000 -0.017 0.000 0.814 448 A HN 0.285 nan 8.150 nan 0.000 0.444 449 L N -0.700 120.448 121.223 -0.125 0.000 2.083 449 L HA -0.173 4.140 4.340 -0.044 0.000 0.209 449 L C 2.792 179.643 176.870 -0.031 0.000 1.083 449 L CA 1.750 56.517 54.840 -0.121 0.000 0.752 449 L CB -0.780 40.994 42.059 -0.476 0.000 0.899 449 L HN 0.347 nan 8.230 nan 0.000 0.433 450 T N -0.969 113.510 114.554 -0.124 0.000 2.708 450 T HA -0.256 4.068 4.350 -0.044 0.000 0.266 450 T C 1.989 176.665 174.700 -0.040 0.000 1.037 450 T CA 1.500 63.556 62.100 -0.074 0.000 1.146 450 T CB -0.226 68.580 68.868 -0.102 0.000 0.865 450 T HN 0.268 nan 8.240 nan 0.000 0.435 451 R N 1.156 121.633 120.500 -0.038 0.000 2.105 451 R HA -0.095 4.219 4.340 -0.044 0.000 0.239 451 R C 1.971 178.250 176.300 -0.035 0.000 1.135 451 R CA 1.540 57.622 56.100 -0.030 0.000 0.967 451 R CB -0.102 30.186 30.300 -0.021 0.000 0.861 451 R HN 0.469 nan 8.270 nan 0.000 0.442 452 E N -1.272 118.920 120.200 -0.014 0.000 2.482 452 E HA 0.043 4.366 4.350 -0.044 0.000 0.196 452 E C 0.636 177.129 176.600 -0.178 0.000 1.047 452 E CA 0.487 56.872 56.400 -0.025 0.000 0.869 452 E CB 0.426 30.203 29.700 0.127 0.000 0.836 452 E HN 0.650 nan 8.360 nan 0.000 0.520 453 G N 0.469 109.179 108.800 -0.150 0.000 2.131 453 G HA2 -0.258 3.675 3.960 -0.044 0.000 0.223 453 G HA3 -0.258 3.675 3.960 -0.044 0.000 0.223 453 G C -0.451 174.271 174.900 -0.296 0.000 0.990 453 G CA -0.326 44.636 45.100 -0.230 0.000 0.671 453 G HN 0.164 nan 8.290 nan 0.000 0.521 454 Y N -0.895 119.390 120.300 -0.025 0.000 2.419 454 Y HA 0.662 5.172 4.550 -0.067 0.000 0.328 454 Y C 0.573 176.533 175.900 0.100 0.000 1.162 454 Y CA -1.022 57.099 58.100 0.035 0.000 1.174 454 Y CB 2.129 40.608 38.460 0.031 0.000 1.228 454 Y HN 0.099 nan 8.280 nan 0.000 0.473 455 V N 3.311 123.404 119.914 0.300 0.000 2.588 455 V HA 0.218 4.312 4.120 -0.044 0.000 0.304 455 V C -0.784 175.344 176.094 0.057 0.000 1.042 455 V CA -1.273 61.122 62.300 0.158 0.000 0.877 455 V CB 1.719 33.514 31.823 -0.047 0.000 0.996 455 V HN 0.592 nan 8.190 nan 0.000 0.425 456 F N 5.358 125.166 119.950 -0.238 0.000 2.538 456 F HA 0.331 4.832 4.527 -0.044 0.000 0.371 456 F C 0.998 176.552 175.800 -0.411 0.000 1.087 456 F CA 0.447 58.037 58.000 -0.684 0.000 1.250 456 F CB 1.283 39.954 39.000 -0.549 0.000 1.110 456 F HN 0.346 nan 8.300 nan 0.000 0.570 457 V N 2.767 121.980 119.914 -1.169 0.000 3.604 457 V HA 0.742 4.836 4.120 -0.044 0.000 0.277 457 V C 0.559 176.124 176.094 -0.883 0.000 1.399 457 V CA 0.527 62.330 62.300 -0.828 0.000 1.034 457 V CB -0.214 31.313 31.823 -0.493 0.000 0.824 457 V HN 1.251 nan 8.190 nan 0.000 0.439 458 G N -0.943 106.869 108.800 -1.645 0.000 2.336 458 G HA2 0.349 4.282 3.960 -0.044 0.000 0.300 458 G HA3 0.349 4.282 3.960 -0.044 0.000 0.300 458 G C -1.964 172.666 174.900 -0.451 0.000 1.375 458 G CA -0.751 43.849 45.100 -0.833 0.000 0.885 458 G HN 0.107 nan 8.290 nan 0.000 0.599 459 Y N 0.043 120.432 120.300 0.149 0.000 2.334 459 Y HA 0.633 5.157 4.550 -0.042 0.000 0.328 459 Y C 0.499 176.540 175.900 0.235 0.000 1.130 459 Y CA -0.099 58.158 58.100 0.262 0.000 1.163 459 Y CB 1.865 40.487 38.460 0.271 0.000 1.207 459 Y HN 0.733 nan 8.280 nan 0.000 0.471 460 H N 1.236 120.491 119.070 0.310 0.000 2.587 460 H HA 0.554 5.091 4.556 -0.033 0.000 0.325 460 H C -0.224 175.240 175.328 0.227 0.000 1.012 460 H CA -0.683 55.496 56.048 0.218 0.000 1.213 460 H CB 0.818 30.672 29.762 0.153 0.000 1.431 460 H HN 0.842 nan 8.280 nan 0.000 0.492 461 G N 3.339 112.080 108.800 -0.099 0.000 2.338 461 G HA2 0.474 4.408 3.960 -0.044 0.000 0.298 461 G HA3 0.474 4.408 3.960 -0.044 0.000 0.298 461 G C -0.623 174.167 174.900 -0.184 0.000 1.140 461 G CA -0.112 44.967 45.100 -0.036 0.000 0.860 461 G HN 0.679 nan 8.290 nan 0.000 0.470 462 T N -0.103 114.439 114.554 -0.020 0.000 2.665 462 T HA 0.437 4.760 4.350 -0.044 0.000 0.303 462 T C -0.313 174.430 174.700 0.071 0.000 1.334 462 T CA -0.631 61.481 62.100 0.020 0.000 1.011 462 T CB 0.863 69.787 68.868 0.093 0.000 1.573 462 T HN 0.823 nan 8.240 nan 0.000 0.492 463 N N 0.311 119.052 118.700 0.069 0.000 2.408 463 N HA 0.216 4.929 4.740 -0.044 0.000 0.260 463 N C 1.287 176.832 175.510 0.057 0.000 1.242 463 N CA 0.097 53.189 53.050 0.069 0.000 0.959 463 N CB 0.162 38.664 38.487 0.026 0.000 1.201 463 N HN 0.823 nan 8.380 nan 0.000 0.511 464 H N -0.928 118.171 119.070 0.050 0.000 2.495 464 H HA 0.000 4.530 4.556 -0.043 0.000 0.287 464 H C 1.066 176.419 175.328 0.041 0.000 1.033 464 H CA 0.980 57.055 56.048 0.045 0.000 1.307 464 H CB -0.473 29.310 29.762 0.034 0.000 1.401 464 H HN 0.321 nan 8.280 nan 0.000 0.555 465 V N 1.794 121.409 119.914 -0.498 0.000 2.302 465 V HA -0.117 3.976 4.120 -0.044 0.000 0.243 465 V C 3.189 179.227 176.094 -0.094 0.000 1.036 465 V CA 1.582 63.708 62.300 -0.290 0.000 1.020 465 V CB -1.085 30.546 31.823 -0.319 0.000 0.657 465 V HN 0.605 nan 8.190 nan 0.000 0.453 466 A N 0.107 122.893 122.820 -0.056 0.000 1.972 466 A HA -0.113 4.180 4.320 -0.044 0.000 0.219 466 A C 2.387 180.009 177.584 0.064 0.000 1.169 466 A CA 2.070 54.122 52.037 0.025 0.000 0.635 466 A CB -0.719 18.324 19.000 0.071 0.000 0.810 466 A HN 0.569 nan 8.150 nan 0.000 0.446 467 A N -0.876 121.988 122.820 0.074 0.000 1.902 467 A HA -0.186 4.107 4.320 -0.044 0.000 0.217 467 A C 2.150 179.772 177.584 0.063 0.000 1.181 467 A CA 2.071 54.172 52.037 0.106 0.000 0.623 467 A CB -0.503 18.571 19.000 0.124 0.000 0.818 467 A HN 0.534 nan 8.150 nan 0.000 0.443 468 Q N -0.232 119.591 119.800 0.038 0.000 2.084 468 Q HA -0.115 4.199 4.340 -0.044 0.000 0.202 468 Q C 1.987 177.992 176.000 0.007 0.000 0.978 468 Q CA 2.523 58.336 55.803 0.017 0.000 0.844 468 Q CB -0.924 27.822 28.738 0.014 0.000 0.898 468 Q HN 0.580 nan 8.270 nan 0.000 0.426 469 T N 0.688 115.247 114.554 0.009 0.000 2.684 469 T HA -0.137 4.187 4.350 -0.044 0.000 0.267 469 T C 1.734 176.441 174.700 0.012 0.000 1.036 469 T CA 1.646 63.748 62.100 0.004 0.000 1.148 469 T CB -0.281 68.589 68.868 0.003 0.000 0.863 469 T HN 0.289 nan 8.240 nan 0.000 0.436 470 I N 0.685 121.274 120.570 0.031 0.000 2.252 470 I HA -0.120 4.023 4.170 -0.044 0.000 0.245 470 I C 2.451 178.580 176.117 0.020 0.000 1.102 470 I CA 0.793 62.112 61.300 0.032 0.000 1.385 470 I CB -0.413 37.611 38.000 0.040 0.000 1.064 470 I HN 0.081 nan 8.210 nan 0.000 0.414 471 V N 1.308 121.232 119.914 0.017 0.000 2.407 471 V HA -0.256 3.838 4.120 -0.044 0.000 0.248 471 V C 2.159 178.239 176.094 -0.022 0.000 1.055 471 V CA 1.769 64.065 62.300 -0.007 0.000 1.049 471 V CB -0.865 30.944 31.823 -0.023 0.000 0.662 471 V HN 0.448 nan 8.190 nan 0.000 0.455 472 N N 0.159 118.849 118.700 -0.017 0.000 2.058 472 N HA -0.082 4.632 4.740 -0.044 0.000 0.191 472 N C 1.112 176.612 175.510 -0.018 0.000 1.037 472 N CA 1.185 54.222 53.050 -0.022 0.000 0.848 472 N CB -0.068 38.407 38.487 -0.020 0.000 1.021 472 N HN 0.504 nan 8.380 nan 0.000 0.422 473 R N -0.491 120.003 120.500 -0.010 0.000 2.764 473 R HA 0.260 4.574 4.340 -0.044 0.000 0.250 473 R C -1.733 174.572 176.300 0.008 0.000 1.122 473 R CA -0.380 55.717 56.100 -0.005 0.000 1.022 473 R CB 0.566 30.859 30.300 -0.012 0.000 1.266 473 R HN -0.074 nan 8.270 nan 0.000 0.454 474 I N 3.885 124.472 120.570 0.029 0.000 2.452 474 I HA 0.413 4.556 4.170 -0.044 0.000 0.287 474 I C 0.142 176.299 176.117 0.067 0.000 1.079 474 I CA 0.224 61.572 61.300 0.080 0.000 1.387 474 I CB 1.332 39.402 38.000 0.116 0.000 1.404 474 I HN 0.698 nan 8.210 nan 0.000 0.522 475 A N 8.008 130.836 122.820 0.012 0.000 2.515 475 A HA 0.800 5.094 4.320 -0.044 0.000 0.298 475 A C -2.724 174.564 177.584 -0.493 0.000 1.059 475 A CA -1.479 50.472 52.037 -0.143 0.000 0.698 475 A CB 1.177 20.098 19.000 -0.133 0.000 1.289 475 A HN 0.412 nan 8.150 nan 0.000 0.404 476 P HA 0.308 nan 4.420 nan 0.000 0.268 476 P C 0.515 177.286 177.300 -0.882 0.000 1.204 476 P CA -0.119 62.014 63.100 -1.613 0.000 0.768 476 P CB 0.428 31.423 31.700 -1.175 0.000 0.842 484 E N 0.588 120.824 120.200 0.061 0.000 2.070 484 E HA -0.226 4.097 4.350 -0.044 0.000 0.197 484 E C 1.467 178.119 176.600 0.087 0.000 1.004 484 E CA 2.108 58.545 56.400 0.060 0.000 0.805 484 E CB -0.097 29.631 29.700 0.047 0.000 0.744 484 E HN 0.559 nan 8.360 nan 0.000 0.451 485 N N 0.471 119.240 118.700 0.115 0.000 2.216 485 N HA -0.116 4.597 4.740 -0.044 0.000 0.183 485 N C 1.571 177.239 175.510 0.263 0.000 1.017 485 N CA 1.012 54.177 53.050 0.191 0.000 0.861 485 N CB -0.174 38.425 38.487 0.187 0.000 0.986 485 N HN 0.317 nan 8.380 nan 0.000 0.428 486 E N 0.773 121.087 120.200 0.189 0.000 2.085 486 E HA -0.208 4.116 4.350 -0.044 0.000 0.194 486 E C 1.630 178.361 176.600 0.219 0.000 0.994 486 E CA 0.971 57.491 56.400 0.200 0.000 0.801 486 E CB 0.013 29.793 29.700 0.132 0.000 0.743 486 E HN 0.267 nan 8.360 nan 0.000 0.453 487 E N 1.443 121.738 120.200 0.158 0.000 2.077 487 E HA -0.174 4.149 4.350 -0.044 0.000 0.193 487 E C 1.710 178.375 176.600 0.108 0.000 0.989 487 E CA 1.344 57.824 56.400 0.134 0.000 0.800 487 E CB 0.064 29.816 29.700 0.086 0.000 0.746 487 E HN 0.057 nan 8.360 nan 0.000 0.452 488 K N -1.010 119.426 120.400 0.060 0.000 2.103 488 K HA -0.165 4.129 4.320 -0.044 0.000 0.207 488 K C 1.229 177.682 176.600 -0.244 0.000 1.048 488 K CA 1.482 57.698 56.287 -0.119 0.000 0.930 488 K CB -0.261 32.126 32.500 -0.188 0.000 0.716 488 K HN 0.303 nan 8.250 nan 0.000 0.444 489 W N 1.154 122.510 121.300 0.093 0.000 3.223 489 W HA 0.200 4.832 4.660 -0.046 0.000 0.389 489 W C 0.727 177.361 176.519 0.192 0.000 1.118 489 W CA -0.697 56.721 57.345 0.122 0.000 1.902 489 W CB 0.240 29.786 29.460 0.143 0.000 1.094 489 W HN -0.012 nan 8.180 nan 0.000 0.666 490 G N 0.832 109.817 108.800 0.309 0.000 2.483 490 G HA2 0.498 4.431 3.960 -0.044 0.000 0.248 490 G HA3 0.498 4.431 3.960 -0.044 0.000 0.248 490 G C 0.138 175.096 174.900 0.096 0.000 1.248 490 G CA 0.601 45.908 45.100 0.345 0.000 0.838 490 G HN 0.248 nan 8.290 nan 0.000 0.566 491 G N -0.442 108.288 108.800 -0.117 0.000 2.341 491 G HA2 0.448 4.381 3.960 -0.044 0.000 0.293 491 G HA3 0.448 4.381 3.960 -0.044 0.000 0.293 491 G C -1.782 172.593 174.900 -0.876 0.000 1.298 491 G CA -0.764 43.740 45.100 -0.994 0.000 0.868 491 G HN 1.165 nan 8.290 nan 0.000 0.540 492 L N 0.665 121.291 121.223 -0.995 0.000 2.257 492 L HA 0.752 5.066 4.340 -0.044 0.000 0.290 492 L C -1.074 175.691 176.870 -0.174 0.000 1.044 492 L CA -1.037 53.523 54.840 -0.466 0.000 0.810 492 L CB 0.267 42.045 42.059 -0.467 0.000 1.193 492 L HN 0.463 nan 8.230 nan 0.000 0.425 493 Y N 4.772 125.038 120.300 -0.055 0.000 2.313 493 Y HA 0.558 5.080 4.550 -0.046 0.000 0.332 493 Y C 0.356 176.341 175.900 0.141 0.000 1.071 493 Y CA -0.220 57.891 58.100 0.019 0.000 1.169 493 Y CB 1.463 39.906 38.460 -0.029 0.000 1.192 493 Y HN 0.520 nan 8.280 nan 0.000 0.487 494 V N -0.068 119.961 119.914 0.192 0.000 3.130 494 V HA 1.049 5.142 4.120 -0.044 0.000 0.310 494 V C -1.029 175.174 176.094 0.182 0.000 1.158 494 V CA -1.295 61.125 62.300 0.199 0.000 1.029 494 V CB 1.772 33.658 31.823 0.106 0.000 1.057 494 V HN 0.855 nan 8.190 nan 0.000 0.436 495 A N 0.771 123.725 122.820 0.224 0.000 2.422 495 A HA 0.728 5.022 4.320 -0.044 0.000 0.302 495 A C 0.603 178.367 177.584 0.300 0.000 1.041 495 A CA 0.072 52.257 52.037 0.247 0.000 0.708 495 A CB 1.707 20.875 19.000 0.279 0.000 1.257 495 A HN 1.794 nan 8.150 nan 0.000 0.414 496 T N -0.967 113.758 114.554 0.286 0.000 2.951 496 T HA -0.053 4.270 4.350 -0.044 0.000 0.268 496 T C 0.745 175.719 174.700 0.457 0.000 1.073 496 T CA 1.683 63.993 62.100 0.350 0.000 1.134 496 T CB -0.456 68.597 68.868 0.309 0.000 0.884 496 T HN 0.719 nan 8.240 nan 0.000 0.479 497 H N 1.322 120.557 119.070 0.275 0.000 2.846 497 H HA 0.680 5.209 4.556 -0.044 0.000 0.278 497 H C 1.306 176.755 175.328 0.202 0.000 1.117 497 H CA -0.403 55.774 56.048 0.215 0.000 1.406 497 H CB 0.653 30.499 29.762 0.140 0.000 1.445 497 H HN 0.180 nan 8.280 nan 0.000 0.469 498 A N 4.208 126.922 122.820 -0.176 0.000 1.927 498 A HA -0.305 3.989 4.320 -0.044 0.000 0.220 498 A C 2.219 179.650 177.584 -0.255 0.000 1.185 498 A CA 2.067 53.895 52.037 -0.348 0.000 0.639 498 A CB -0.494 18.162 19.000 -0.574 0.000 0.820 498 A HN 0.804 nan 8.150 nan 0.000 0.451 499 E N -0.016 119.949 120.200 -0.392 0.000 2.160 499 E HA -0.126 4.198 4.350 -0.044 0.000 0.195 499 E C 1.696 178.322 176.600 0.043 0.000 0.991 499 E CA 1.590 57.899 56.400 -0.151 0.000 0.810 499 E CB -0.484 29.142 29.700 -0.124 0.000 0.742 499 E HN 0.304 nan 8.360 nan 0.000 0.466 500 V N 0.815 120.800 119.914 0.118 0.000 2.295 500 V HA -0.260 3.833 4.120 -0.044 0.000 0.246 500 V C 2.435 178.676 176.094 0.246 0.000 1.049 500 V CA 1.960 64.379 62.300 0.198 0.000 1.024 500 V CB -1.093 30.889 31.823 0.265 0.000 0.648 500 V HN 0.482 nan 8.190 nan 0.000 0.447 501 A N -1.021 121.945 122.820 0.243 0.000 1.930 501 A HA -0.273 4.021 4.320 -0.044 0.000 0.217 501 A C 2.251 179.954 177.584 0.199 0.000 1.175 501 A CA 1.793 53.992 52.037 0.270 0.000 0.627 501 A CB -0.912 18.248 19.000 0.266 0.000 0.815 501 A HN 0.706 nan 8.150 nan 0.000 0.443 502 H N -0.011 119.068 119.070 0.015 0.000 2.421 502 H HA -0.123 4.407 4.556 -0.044 0.000 0.298 502 H C 2.160 177.462 175.328 -0.043 0.000 1.087 502 H CA 1.555 57.587 56.048 -0.027 0.000 1.330 502 H CB -0.324 29.388 29.762 -0.082 0.000 1.388 502 H HN 0.429 nan 8.280 nan 0.000 0.526 503 G N -0.829 107.941 108.800 -0.049 0.000 2.470 503 G HA2 -0.252 3.681 3.960 -0.044 0.000 0.220 503 G HA3 -0.252 3.681 3.960 -0.044 0.000 0.220 503 G C 0.802 175.464 174.900 -0.397 0.000 1.121 503 G CA 0.588 45.532 45.100 -0.260 0.000 0.766 503 G HN 0.452 nan 8.290 nan 0.000 0.553 504 Y N -0.066 120.180 120.300 -0.089 0.000 2.458 504 Y HA 0.498 5.024 4.550 -0.040 0.000 0.256 504 Y C 1.984 177.816 175.900 -0.114 0.000 1.159 504 Y CA -0.447 57.594 58.100 -0.099 0.000 1.261 504 Y CB 0.444 38.837 38.460 -0.111 0.000 1.119 504 Y HN 0.163 nan 8.280 nan 0.000 0.524 505 A N 2.312 125.114 122.820 -0.030 0.000 3.077 505 A HA 0.426 4.720 4.320 -0.044 0.000 0.255 505 A C 0.363 177.915 177.584 -0.053 0.000 1.728 505 A CA -0.199 51.810 52.037 -0.047 0.000 1.383 505 A CB -1.201 17.745 19.000 -0.089 0.000 1.097 505 A HN 0.461 nan 8.150 nan 0.000 0.634 506 R N -0.513 119.990 120.500 0.005 0.000 2.664 506 R HA 0.532 4.846 4.340 -0.044 0.000 0.266 506 R C -1.388 174.963 176.300 0.084 0.000 1.046 506 R CA -0.987 55.133 56.100 0.034 0.000 0.885 506 R CB 0.633 30.925 30.300 -0.014 0.000 1.254 506 R HN 0.094 nan 8.270 nan 0.000 0.465 507 I N 2.159 122.807 120.570 0.130 0.000 2.648 507 I HA 0.004 4.147 4.170 -0.044 0.000 0.284 507 I C 0.860 177.109 176.117 0.220 0.000 1.153 507 I CA 0.286 61.675 61.300 0.149 0.000 1.426 507 I CB 0.803 38.890 38.000 0.145 0.000 1.381 507 I HN 0.704 nan 8.210 nan 0.000 0.571 508 K N 4.785 125.295 120.400 0.184 0.000 2.360 508 K HA 0.143 4.436 4.320 -0.044 0.000 0.196 508 K C -0.399 176.355 176.600 0.257 0.000 1.049 508 K CA 0.143 56.535 56.287 0.176 0.000 1.049 508 K CB 0.449 33.009 32.500 0.100 0.000 0.881 508 K HN 0.661 nan 8.250 nan 0.000 0.542 509 E N -0.002 120.345 120.200 0.246 0.000 2.352 509 E HA 0.378 4.701 4.350 -0.044 0.000 0.280 509 E C -0.832 175.784 176.600 0.027 0.000 0.930 509 E CA -1.171 55.353 56.400 0.206 0.000 0.765 509 E CB 1.504 31.272 29.700 0.113 0.000 1.219 509 E HN 0.015 nan 8.360 nan 0.000 0.434 510 G N 0.327 109.082 108.800 -0.074 0.000 2.448 510 G HA2 0.393 4.327 3.960 -0.044 0.000 0.285 510 G HA3 0.393 4.327 3.960 -0.044 0.000 0.285 510 G C 0.486 175.335 174.900 -0.085 0.000 1.176 510 G CA -0.125 44.844 45.100 -0.217 0.000 0.852 510 G HN 0.582 nan 8.290 nan 0.000 0.530 511 T N -1.033 113.471 114.554 -0.085 0.000 3.182 511 T HA 0.426 4.750 4.350 -0.044 0.000 0.277 511 T C 1.066 175.735 174.700 -0.052 0.000 1.013 511 T CA 0.263 62.332 62.100 -0.051 0.000 0.900 511 T CB 0.419 69.263 68.868 -0.041 0.000 1.098 511 T HN 0.692 nan 8.240 nan 0.000 0.543 512 G N 0.603 109.369 108.800 -0.056 0.000 2.508 512 G HA2 0.444 4.378 3.960 -0.044 0.000 0.278 512 G HA3 0.444 4.378 3.960 -0.044 0.000 0.278 512 G C -0.488 174.387 174.900 -0.042 0.000 1.389 512 G CA -0.883 44.191 45.100 -0.043 0.000 1.050 512 G HN 0.491 nan 8.290 nan 0.000 0.522 513 E N -0.590 119.591 120.200 -0.032 0.000 2.465 513 E HA 0.048 4.372 4.350 -0.044 0.000 0.260 513 E C -0.599 176.023 176.600 0.036 0.000 0.980 513 E CA 0.435 56.787 56.400 -0.081 0.000 0.927 513 E CB 0.075 29.780 29.700 0.008 0.000 0.934 513 E HN 0.406 nan 8.360 nan 0.000 0.459 514 Y N 1.207 121.507 120.300 -0.001 0.000 4.079 514 Y HA -0.307 4.216 4.550 -0.044 0.000 0.223 514 Y C 1.198 177.104 175.900 0.010 0.000 1.155 514 Y CA 0.931 59.035 58.100 0.006 0.000 1.805 514 Y CB -2.027 36.438 38.460 0.008 0.000 1.571 514 Y HN 0.933 nan 8.280 nan 0.000 0.654 515 G N -0.955 107.891 108.800 0.076 0.000 2.162 515 G HA2 -0.337 3.596 3.960 -0.044 0.000 0.260 515 G HA3 -0.337 3.596 3.960 -0.044 0.000 0.260 515 G C 0.255 175.183 174.900 0.046 0.000 0.976 515 G CA 0.044 45.178 45.100 0.056 0.000 0.655 515 G HN 0.492 nan 8.290 nan 0.000 0.533 516 L N 2.168 123.424 121.223 0.055 0.000 2.483 516 L HA 0.285 4.599 4.340 -0.044 0.000 0.276 516 L C -1.156 175.656 176.870 -0.096 0.000 1.213 516 L CA -1.490 53.359 54.840 0.015 0.000 0.843 516 L CB 0.368 42.454 42.059 0.045 0.000 1.107 516 L HN 0.019 nan 8.230 nan 0.000 0.487 517 P HA 0.064 nan 4.420 nan 0.000 0.276 517 P C -0.400 176.803 177.300 -0.162 0.000 1.230 517 P CA -0.429 62.460 63.100 -0.351 0.000 0.776 517 P CB 0.674 31.996 31.700 -0.630 0.000 0.888 518 T N 0.189 114.668 114.554 -0.125 0.000 2.748 518 T HA 0.103 4.426 4.350 -0.044 0.000 0.304 518 T C 1.450 176.115 174.700 -0.058 0.000 1.041 518 T CA -0.373 61.687 62.100 -0.068 0.000 1.033 518 T CB 0.712 69.550 68.868 -0.050 0.000 0.995 518 T HN 0.379 nan 8.240 nan 0.000 0.536 519 R N 0.467 120.948 120.500 -0.031 0.000 2.091 519 R HA -0.129 4.184 4.340 -0.044 0.000 0.238 519 R C 2.632 178.921 176.300 -0.019 0.000 1.136 519 R CA 1.606 57.694 56.100 -0.020 0.000 0.959 519 R CB -1.082 29.213 30.300 -0.009 0.000 0.856 519 R HN 0.854 nan 8.270 nan 0.000 0.437 520 A N 0.784 123.594 122.820 -0.017 0.000 1.940 520 A HA -0.204 4.089 4.320 -0.044 0.000 0.219 520 A C 1.879 179.460 177.584 -0.005 0.000 1.176 520 A CA 1.732 53.764 52.037 -0.008 0.000 0.631 520 A CB -0.396 18.607 19.000 0.006 0.000 0.814 520 A HN 0.512 nan 8.150 nan 0.000 0.446 521 E N -0.706 119.477 120.200 -0.029 0.000 2.106 521 E HA -0.135 4.188 4.350 -0.044 0.000 0.192 521 E C 2.350 178.921 176.600 -0.049 0.000 0.984 521 E CA 0.871 57.239 56.400 -0.053 0.000 0.806 521 E CB -0.117 29.492 29.700 -0.152 0.000 0.750 521 E HN 0.539 nan 8.360 nan 0.000 0.458 522 R N 0.667 121.137 120.500 -0.050 0.000 2.075 522 R HA -0.104 4.210 4.340 -0.044 0.000 0.232 522 R C 1.366 177.693 176.300 0.044 0.000 1.126 522 R CA 1.333 57.444 56.100 0.018 0.000 0.963 522 R CB -0.040 30.269 30.300 0.016 0.000 0.858 522 R HN 0.109 nan 8.270 nan 0.000 0.435 523 D N 0.284 120.694 120.400 0.016 0.000 2.347 523 D HA 0.080 4.694 4.640 -0.044 0.000 0.213 523 D C 0.324 176.623 176.300 -0.002 0.000 0.985 523 D CA 0.289 54.295 54.000 0.010 0.000 0.879 523 D CB 0.035 40.833 40.800 -0.003 0.000 0.919 523 D HN 0.175 nan 8.370 nan 0.000 0.526 524 A N 0.935 123.753 122.820 -0.003 0.000 2.406 524 A HA 0.373 4.667 4.320 -0.044 0.000 0.243 524 A C 0.519 178.109 177.584 0.010 0.000 1.082 524 A CA 0.002 52.018 52.037 -0.036 0.000 0.786 524 A CB 0.521 19.527 19.000 0.009 0.000 1.029 524 A HN -0.104 nan 8.150 nan 0.000 0.495 525 R N 0.154 120.649 120.500 -0.008 0.000 2.670 525 R HA 0.510 4.824 4.340 -0.044 0.000 0.289 525 R C 0.536 176.883 176.300 0.078 0.000 0.965 525 R CA -0.045 56.077 56.100 0.036 0.000 0.899 525 R CB 1.496 31.814 30.300 0.029 0.000 1.173 525 R HN 0.927 nan 8.270 nan 0.000 0.456 526 G N 0.288 109.134 108.800 0.077 0.000 2.611 526 G HA2 0.374 4.308 3.960 -0.044 0.000 0.273 526 G HA3 0.374 4.308 3.960 -0.044 0.000 0.273 526 G C -0.761 174.198 174.900 0.098 0.000 1.305 526 G CA -0.292 44.866 45.100 0.097 0.000 1.010 526 G HN 0.253 nan 8.290 nan 0.000 0.509 527 V N 0.841 120.823 119.914 0.112 0.000 2.588 527 V HA 0.343 4.437 4.120 -0.044 0.000 0.304 527 V C -0.210 175.975 176.094 0.152 0.000 1.042 527 V CA -0.759 61.622 62.300 0.134 0.000 0.877 527 V CB 1.870 33.780 31.823 0.144 0.000 0.996 527 V HN 0.599 nan 8.190 nan 0.000 0.425 528 M N 5.638 125.348 119.600 0.183 0.000 2.084 528 M HA 0.480 4.934 4.480 -0.044 0.000 0.351 528 M C -0.668 175.829 176.300 0.329 0.000 1.240 528 M CA 0.056 55.501 55.300 0.242 0.000 1.083 528 M CB 0.726 33.450 32.600 0.205 0.000 1.593 528 M HN 0.440 nan 8.290 nan 0.000 0.463 529 L N 3.628 125.071 121.223 0.367 0.000 2.344 529 L HA 0.546 4.859 4.340 -0.044 0.000 0.272 529 L C 0.340 177.477 176.870 0.445 0.000 1.035 529 L CA -0.814 54.246 54.840 0.367 0.000 0.807 529 L CB 1.332 43.577 42.059 0.311 0.000 1.237 529 L HN 0.587 nan 8.230 nan 0.000 0.442 530 R N 1.259 122.003 120.500 0.406 0.000 2.338 530 R HA 0.570 4.884 4.340 -0.044 0.000 0.317 530 R C -1.188 175.317 176.300 0.341 0.000 0.968 530 R CA -0.648 55.696 56.100 0.406 0.000 0.849 530 R CB 2.002 32.597 30.300 0.491 0.000 1.128 530 R HN 0.282 nan 8.270 nan 0.000 0.448 531 V N 4.177 124.133 119.914 0.070 0.000 2.483 531 V HA 0.420 4.513 4.120 -0.044 0.000 0.295 531 V C -0.844 175.138 176.094 -0.187 0.000 1.035 531 V CA -0.677 61.638 62.300 0.025 0.000 0.896 531 V CB 1.188 32.996 31.823 -0.026 0.000 0.986 531 V HN 0.623 nan 8.190 nan 0.000 0.447 532 Y N 4.397 124.664 120.300 -0.056 0.000 2.477 532 Y HA 0.717 5.237 4.550 -0.050 0.000 0.347 532 Y C 0.185 176.087 175.900 0.002 0.000 0.981 532 Y CA -0.879 57.200 58.100 -0.036 0.000 1.033 532 Y CB 2.069 40.508 38.460 -0.034 0.000 1.245 532 Y HN 0.643 nan 8.280 nan 0.000 0.455 533 I N 0.077 120.742 120.570 0.159 0.000 2.797 533 I HA 0.763 4.907 4.170 -0.044 0.000 0.307 533 I C -3.006 173.251 176.117 0.232 0.000 1.033 533 I CA -3.191 58.215 61.300 0.176 0.000 1.071 533 I CB 2.250 40.238 38.000 -0.020 0.000 1.255 533 I HN 0.240 nan 8.210 nan 0.000 0.445 534 P HA 0.134 nan 4.420 nan 0.000 0.268 534 P C 0.164 177.405 177.300 -0.099 0.000 1.205 534 P CA -0.168 62.881 63.100 -0.085 0.000 0.771 534 P CB 0.692 32.323 31.700 -0.116 0.000 0.858 535 R N 3.598 124.018 120.500 -0.133 0.000 2.103 535 R HA -0.229 4.084 4.340 -0.044 0.000 0.242 535 R C 1.781 178.009 176.300 -0.120 0.000 1.142 535 R CA 2.126 58.154 56.100 -0.120 0.000 0.960 535 R CB -0.847 29.388 30.300 -0.109 0.000 0.858 535 R HN 0.540 nan 8.270 nan 0.000 0.439 536 A N -0.188 122.565 122.820 -0.112 0.000 2.070 536 A HA -0.078 4.215 4.320 -0.044 0.000 0.220 536 A C 2.011 179.544 177.584 -0.085 0.000 1.159 536 A CA 1.633 53.613 52.037 -0.094 0.000 0.656 536 A CB -0.259 18.687 19.000 -0.090 0.000 0.800 536 A HN 0.422 nan 8.150 nan 0.000 0.453 537 S N -0.127 115.523 115.700 -0.084 0.000 2.515 537 S HA 0.020 4.464 4.470 -0.044 0.000 0.231 537 S C 1.506 176.066 174.600 -0.067 0.000 0.987 537 S CA 0.620 58.791 58.200 -0.048 0.000 0.936 537 S CB -0.372 62.826 63.200 -0.004 0.000 0.766 537 S HN 0.561 nan 8.310 nan 0.000 0.528 538 L N 1.311 122.450 121.223 -0.140 0.000 2.265 538 L HA -0.119 4.194 4.340 -0.044 0.000 0.215 538 L C 2.563 179.363 176.870 -0.117 0.000 1.117 538 L CA 1.062 55.802 54.840 -0.166 0.000 0.782 538 L CB -0.423 41.509 42.059 -0.211 0.000 0.914 538 L HN 0.378 nan 8.230 nan 0.000 0.441 539 E N 0.858 120.992 120.200 -0.109 0.000 2.209 539 E HA -0.200 4.124 4.350 -0.044 0.000 0.196 539 E C 1.222 177.683 176.600 -0.232 0.000 0.993 539 E CA 0.988 57.318 56.400 -0.116 0.000 0.819 539 E CB 0.240 29.901 29.700 -0.064 0.000 0.745 539 E HN 0.444 nan 8.360 nan 0.000 0.477 540 R N -0.566 119.781 120.500 -0.255 0.000 2.700 540 R HA 0.156 4.469 4.340 -0.044 0.000 0.377 540 R C -0.877 175.043 176.300 -0.632 0.000 1.130 540 R CA -0.356 55.451 56.100 -0.488 0.000 1.055 540 R CB 0.325 30.587 30.300 -0.063 0.000 1.387 540 R HN -0.020 nan 8.270 nan 0.000 0.580 541 F N 1.450 120.959 119.950 -0.734 0.000 2.300 541 F HA 0.347 4.843 4.527 -0.051 0.000 0.364 541 F C -0.674 174.839 175.800 -0.480 0.000 1.090 541 F CA -1.012 56.714 58.000 -0.456 0.000 1.200 541 F CB 0.274 39.120 39.000 -0.257 0.000 1.493 541 F HN -0.040 nan 8.300 nan 0.000 0.518 542 Y N 3.277 123.277 120.300 -0.500 0.000 2.354 542 Y HA 0.625 5.148 4.550 -0.044 0.000 0.322 542 Y C 0.322 175.817 175.900 -0.675 0.000 1.253 542 Y CA -0.786 56.880 58.100 -0.723 0.000 1.272 542 Y CB 1.076 38.550 38.460 -1.643 0.000 1.255 542 Y HN 0.379 nan 8.280 nan 0.000 0.500 543 R N 0.091 120.444 120.500 -0.246 0.000 2.725 543 R HA 0.599 4.912 4.340 -0.044 0.000 0.277 543 R C -1.417 174.958 176.300 0.125 0.000 0.987 543 R CA -0.530 55.464 56.100 -0.177 0.000 0.901 543 R CB 2.088 32.133 30.300 -0.424 0.000 1.207 543 R HN 0.784 nan 8.270 nan 0.000 0.463 544 T N 0.490 115.188 114.554 0.240 0.000 2.907 544 T HA 0.315 4.638 4.350 -0.044 0.000 0.292 544 T C 0.153 174.893 174.700 0.066 0.000 1.043 544 T CA -0.741 61.493 62.100 0.224 0.000 1.003 544 T CB 1.397 70.479 68.868 0.356 0.000 1.084 544 T HN 0.636 nan 8.240 nan 0.000 0.483 545 N N 1.365 120.073 118.700 0.013 0.000 2.446 545 N HA 0.040 4.754 4.740 -0.044 0.000 0.179 545 N C 0.274 175.774 175.510 -0.017 0.000 1.054 545 N CA 0.396 53.439 53.050 -0.011 0.000 0.905 545 N CB 0.094 38.569 38.487 -0.020 0.000 0.973 545 N HN 0.560 nan 8.380 nan 0.000 0.448 546 T N 3.498 118.038 114.554 -0.024 0.000 2.870 546 T HA 0.174 4.497 4.350 -0.044 0.000 0.300 546 T C -2.427 172.271 174.700 -0.003 0.000 0.989 546 T CA -0.995 61.089 62.100 -0.027 0.000 1.139 546 T CB 1.283 70.120 68.868 -0.051 0.000 0.920 546 T HN 0.014 nan 8.240 nan 0.000 0.537 547 P HA 0.067 nan 4.420 nan 0.000 0.264 547 P C 1.014 178.304 177.300 -0.017 0.000 1.183 547 P CA 0.013 63.103 63.100 -0.017 0.000 0.763 547 P CB 0.410 32.093 31.700 -0.028 0.000 0.807 548 L N 2.913 124.122 121.223 -0.024 0.000 2.079 548 L HA -0.229 4.085 4.340 -0.044 0.000 0.210 548 L C 2.249 179.069 176.870 -0.084 0.000 1.081 548 L CA 1.810 56.643 54.840 -0.011 0.000 0.752 548 L CB -0.833 41.212 42.059 -0.023 0.000 0.896 548 L HN 0.536 nan 8.230 nan 0.000 0.433 549 E N -0.374 119.696 120.200 -0.218 0.000 2.333 549 E HA -0.197 4.127 4.350 -0.044 0.000 0.198 549 E C 0.904 177.478 176.600 -0.043 0.000 1.007 549 E CA 1.098 57.350 56.400 -0.247 0.000 0.845 549 E CB -0.241 29.313 29.700 -0.243 0.000 0.766 549 E HN 0.528 nan 8.360 nan 0.000 0.507 550 N N 0.347 119.040 118.700 -0.012 0.000 2.205 550 N HA 0.156 4.870 4.740 -0.044 0.000 0.201 550 N C 0.399 175.931 175.510 0.038 0.000 1.128 550 N CA 0.650 53.710 53.050 0.016 0.000 0.867 550 N CB 1.325 39.808 38.487 -0.007 0.000 0.996 550 N HN 0.258 nan 8.380 nan 0.000 0.503 551 A N 0.049 122.911 122.820 0.069 0.000 2.465 551 A HA 0.110 4.404 4.320 -0.044 0.000 0.255 551 A C 1.727 179.321 177.584 0.017 0.000 1.274 551 A CA -0.241 51.824 52.037 0.046 0.000 0.920 551 A CB 0.054 19.070 19.000 0.026 0.000 1.033 551 A HN 0.184 nan 8.150 nan 0.000 0.516 552 E N 0.749 120.996 120.200 0.079 0.000 2.085 552 E HA -0.248 4.076 4.350 -0.044 0.000 0.194 552 E C 1.586 178.120 176.600 -0.111 0.000 0.994 552 E CA 1.663 58.050 56.400 -0.021 0.000 0.801 552 E CB -0.070 29.664 29.700 0.057 0.000 0.743 552 E HN 0.742 nan 8.360 nan 0.000 0.453 553 E N -0.890 119.283 120.200 -0.045 0.000 2.077 553 E HA -0.232 4.091 4.350 -0.044 0.000 0.193 553 E C 2.054 178.614 176.600 -0.067 0.000 0.989 553 E CA 1.250 57.618 56.400 -0.053 0.000 0.800 553 E CB -0.162 29.531 29.700 -0.012 0.000 0.746 553 E HN 0.366 nan 8.360 nan 0.000 0.452 554 H N 0.698 119.683 119.070 -0.141 0.000 2.353 554 H HA -0.064 4.466 4.556 -0.043 0.000 0.300 554 H C 1.889 177.057 175.328 -0.267 0.000 1.090 554 H CA 1.639 57.593 56.048 -0.156 0.000 1.327 554 H CB -0.156 29.532 29.762 -0.124 0.000 1.383 554 H HN 0.082 nan 8.280 nan 0.000 0.508 555 I N 0.182 120.420 120.570 -0.554 0.000 2.179 555 I HA -0.277 3.867 4.170 -0.044 0.000 0.242 555 I C 2.514 178.279 176.117 -0.586 0.000 1.088 555 I CA 1.786 62.528 61.300 -0.930 0.000 1.357 555 I CB -0.478 36.928 38.000 -0.990 0.000 1.051 555 I HN 0.526 nan 8.210 nan 0.000 0.409 556 T N -1.622 112.677 114.554 -0.425 0.000 2.788 556 T HA -0.216 4.108 4.350 -0.044 0.000 0.268 556 T C 1.756 176.281 174.700 -0.293 0.000 1.044 556 T CA 1.108 63.001 62.100 -0.346 0.000 1.139 556 T CB -0.429 68.295 68.868 -0.239 0.000 0.867 556 T HN 0.405 nan 8.240 nan 0.000 0.454 557 Q N 0.463 120.109 119.800 -0.257 0.000 2.079 557 Q HA -0.001 4.313 4.340 -0.044 0.000 0.200 557 Q C 2.651 178.510 176.000 -0.235 0.000 0.974 557 Q CA 1.298 56.983 55.803 -0.196 0.000 0.840 557 Q CB -0.383 28.279 28.738 -0.127 0.000 0.898 557 Q HN 0.431 nan 8.270 nan 0.000 0.430 558 V N 1.840 121.541 119.914 -0.354 0.000 2.295 558 V HA -0.241 3.853 4.120 -0.044 0.000 0.246 558 V C 2.213 178.078 176.094 -0.381 0.000 1.049 558 V CA 1.938 64.015 62.300 -0.371 0.000 1.024 558 V CB -0.599 30.960 31.823 -0.440 0.000 0.648 558 V HN 0.494 nan 8.190 nan 0.000 0.447 559 I N -1.641 118.694 120.570 -0.392 0.000 3.059 559 I HA 0.343 4.486 4.170 -0.044 0.000 0.270 559 I C 1.563 177.526 176.117 -0.256 0.000 1.238 559 I CA 1.080 62.167 61.300 -0.355 0.000 1.478 559 I CB -0.367 37.377 38.000 -0.427 0.000 1.097 559 I HN 0.407 nan 8.210 nan 0.000 0.455 560 G N 2.168 110.827 108.800 -0.235 0.000 2.141 560 G HA2 -0.277 3.656 3.960 -0.044 0.000 0.242 560 G HA3 -0.277 3.656 3.960 -0.044 0.000 0.242 560 G C 0.086 174.984 174.900 -0.004 0.000 0.982 560 G CA 0.537 45.585 45.100 -0.088 0.000 0.662 560 G HN 1.049 nan 8.290 nan 0.000 0.527 561 H N -2.118 116.908 119.070 -0.074 0.000 2.967 561 H HA 0.733 5.262 4.556 -0.045 0.000 0.318 561 H C 0.072 175.342 175.328 -0.097 0.000 1.375 561 H CA -0.245 55.762 56.048 -0.068 0.000 1.132 561 H CB 0.232 29.966 29.762 -0.047 0.000 1.848 561 H HN 0.704 nan 8.280 nan 0.000 0.524 562 S N 0.802 116.558 115.700 0.093 0.000 2.584 562 S HA 0.234 4.677 4.470 -0.044 0.000 0.270 562 S C 0.308 174.928 174.600 0.033 0.000 1.346 562 S CA -0.916 57.281 58.200 -0.005 0.000 1.018 562 S CB 0.267 63.462 63.200 -0.009 0.000 0.899 562 S HN 0.591 nan 8.310 nan 0.000 0.542 563 L N 2.485 123.625 121.223 -0.138 0.000 2.499 563 L HA 0.235 4.549 4.340 -0.044 0.000 0.281 563 L C -1.484 175.337 176.870 -0.083 0.000 1.234 563 L CA -1.383 53.341 54.840 -0.193 0.000 0.839 563 L CB -0.268 41.521 42.059 -0.449 0.000 1.104 563 L HN 0.612 nan 8.230 nan 0.000 0.500 564 P HA 0.166 nan 4.420 nan 0.000 0.276 564 P C -0.729 176.592 177.300 0.035 0.000 1.261 564 P CA -0.645 62.411 63.100 -0.073 0.000 0.800 564 P CB 0.713 32.417 31.700 0.007 0.000 1.066 565 L N 1.250 122.463 121.223 -0.017 0.000 2.490 565 L HA 0.056 4.370 4.340 -0.044 0.000 0.274 565 L C 1.899 178.847 176.870 0.129 0.000 1.201 565 L CA 0.299 55.181 54.840 0.071 0.000 0.869 565 L CB -0.126 41.928 42.059 -0.009 0.000 1.123 565 L HN 0.439 nan 8.230 nan 0.000 0.484 566 R N 1.835 122.458 120.500 0.204 0.000 1.752 566 R HA 0.132 4.446 4.340 -0.044 0.000 0.123 566 R C 0.557 176.943 176.300 0.143 0.000 1.996 566 R CA -0.624 55.556 56.100 0.133 0.000 1.800 566 R CB -0.170 30.155 30.300 0.042 0.000 1.356 566 R HN 0.446 nan 8.270 nan 0.000 0.507 567 N N 1.990 120.781 118.700 0.151 0.000 3.259 567 N HA 0.042 4.755 4.740 -0.044 0.000 0.308 567 N C -1.473 174.132 175.510 0.158 0.000 1.334 567 N CA 0.335 53.476 53.050 0.152 0.000 1.202 567 N CB -0.082 38.488 38.487 0.138 0.000 1.485 567 N HN 0.280 nan 8.380 nan 0.000 0.549 568 E N -0.585 119.708 120.200 0.155 0.000 2.413 568 E HA 0.751 5.074 4.350 -0.044 0.000 0.277 568 E C -1.321 175.324 176.600 0.075 0.000 0.958 568 E CA -0.946 55.555 56.400 0.168 0.000 0.779 568 E CB 1.545 31.419 29.700 0.290 0.000 1.278 568 E HN 0.202 nan 8.360 nan 0.000 0.456 569 A N 1.202 124.002 122.820 -0.032 0.000 2.454 569 A HA 0.858 5.151 4.320 -0.044 0.000 0.302 569 A C -1.702 175.734 177.584 -0.247 0.000 1.079 569 A CA -0.542 51.356 52.037 -0.231 0.000 0.731 569 A CB 0.897 19.536 19.000 -0.601 0.000 1.299 569 A HN 0.472 nan 8.150 nan 0.000 0.413 570 F N 0.329 120.121 119.950 -0.262 0.000 2.561 570 F HA 0.586 5.086 4.527 -0.046 0.000 0.313 570 F C 0.149 175.825 175.800 -0.207 0.000 1.126 570 F CA 0.098 58.004 58.000 -0.157 0.000 0.918 570 F CB 2.829 41.794 39.000 -0.057 0.000 1.199 570 F HN 0.545 nan 8.300 nan 0.000 0.444 571 T N 2.504 117.042 114.554 -0.026 0.000 2.856 571 T HA 0.846 5.169 4.350 -0.044 0.000 0.283 571 T C -0.353 174.347 174.700 -0.000 0.000 1.008 571 T CA -0.705 61.329 62.100 -0.110 0.000 0.997 571 T CB 1.735 70.363 68.868 -0.401 0.000 0.992 571 T HN 0.938 nan 8.240 nan 0.000 0.454 572 G N 2.279 111.077 108.800 -0.003 0.000 2.441 572 G HA2 0.549 4.483 3.960 -0.044 0.000 0.294 572 G HA3 0.549 4.483 3.960 -0.044 0.000 0.294 572 G C -3.445 171.458 174.900 0.005 0.000 1.393 572 G CA -1.005 44.103 45.100 0.013 0.000 0.796 572 G HN 0.441 nan 8.290 nan 0.000 0.494 573 P HA 0.146 nan 4.420 nan 0.000 0.265 573 P C 0.624 177.926 177.300 0.003 0.000 1.193 573 P CA 0.108 63.208 63.100 0.002 0.000 0.765 573 P CB 0.631 32.327 31.700 -0.007 0.000 0.823 574 E N 1.786 121.998 120.200 0.021 0.000 2.482 574 E HA 0.023 4.347 4.350 -0.044 0.000 0.196 574 E C 0.122 176.719 176.600 -0.006 0.000 1.047 574 E CA 0.032 56.446 56.400 0.023 0.000 0.869 574 E CB 0.024 29.769 29.700 0.075 0.000 0.836 574 E HN 0.415 nan 8.360 nan 0.000 0.520 575 S N -0.781 114.913 115.700 -0.009 0.000 2.636 575 S HA 0.611 5.054 4.470 -0.044 0.000 0.268 575 S C -0.788 173.801 174.600 -0.018 0.000 1.159 575 S CA -0.740 57.449 58.200 -0.020 0.000 0.815 575 S CB 0.901 64.094 63.200 -0.011 0.000 1.130 575 S HN 0.310 nan 8.310 nan 0.000 0.471 576 A N 0.294 123.102 122.820 -0.021 0.000 2.515 576 A HA 0.552 4.845 4.320 -0.044 0.000 0.263 576 A C 1.532 179.107 177.584 -0.015 0.000 1.096 576 A CA 0.453 52.479 52.037 -0.019 0.000 0.769 576 A CB -1.660 17.328 19.000 -0.019 0.000 1.040 576 A HN 2.656 nan 8.150 nan 0.000 0.505 577 G N 1.928 110.719 108.800 -0.015 0.000 2.148 577 G HA2 -0.025 3.909 3.960 -0.044 0.000 0.254 577 G HA3 -0.025 3.909 3.960 -0.044 0.000 0.254 577 G C 0.793 175.684 174.900 -0.014 0.000 0.981 577 G CA 0.619 45.711 45.100 -0.015 0.000 0.670 577 G HN 1.777 nan 8.290 nan 0.000 0.528 578 G N -0.977 107.817 108.800 -0.010 0.000 2.535 578 G HA2 0.590 4.523 3.960 -0.044 0.000 0.303 578 G HA3 0.590 4.523 3.960 -0.044 0.000 0.303 578 G C 0.106 175.004 174.900 -0.003 0.000 1.237 578 G CA -0.417 44.681 45.100 -0.003 0.000 0.986 578 G HN 0.239 nan 8.290 nan 0.000 0.494 579 E N 0.029 120.233 120.200 0.007 0.000 2.391 579 E HA 0.094 4.418 4.350 -0.044 0.000 0.255 579 E C -0.426 176.201 176.600 0.045 0.000 1.187 579 E CA -0.138 56.270 56.400 0.013 0.000 0.941 579 E CB 0.605 30.329 29.700 0.039 0.000 1.010 579 E HN 0.314 nan 8.360 nan 0.000 0.458 580 D N 1.155 121.588 120.400 0.055 0.000 2.339 580 D HA 0.098 4.711 4.640 -0.044 0.000 0.245 580 D C 0.287 176.645 176.300 0.097 0.000 1.115 580 D CA 0.152 54.181 54.000 0.050 0.000 0.917 580 D CB 0.664 41.480 40.800 0.026 0.000 1.192 580 D HN 0.331 nan 8.370 nan 0.000 0.428 581 E N -0.988 119.259 120.200 0.079 0.000 2.336 581 E HA 0.655 4.978 4.350 -0.044 0.000 0.267 581 E C -1.139 175.486 176.600 0.041 0.000 0.906 581 E CA -0.916 55.550 56.400 0.109 0.000 0.781 581 E CB 1.486 31.283 29.700 0.161 0.000 1.261 581 E HN 0.086 nan 8.360 nan 0.000 0.436 582 T N 1.075 115.641 114.554 0.019 0.000 2.812 582 T HA 0.354 4.678 4.350 -0.044 0.000 0.282 582 T C -0.728 173.824 174.700 -0.247 0.000 0.990 582 T CA -0.652 61.395 62.100 -0.088 0.000 0.960 582 T CB 1.328 70.180 68.868 -0.027 0.000 0.948 582 T HN 0.340 nan 8.240 nan 0.000 0.438 583 V N 5.063 124.772 119.914 -0.342 0.000 2.350 583 V HA 0.425 4.518 4.120 -0.044 0.000 0.276 583 V C 0.058 175.936 176.094 -0.359 0.000 1.028 583 V CA -0.767 61.181 62.300 -0.587 0.000 0.860 583 V CB 0.778 32.290 31.823 -0.518 0.000 0.990 583 V HN 0.798 nan 8.190 nan 0.000 0.453 584 I N 4.563 124.919 120.570 -0.356 0.000 2.297 584 I HA 0.380 4.523 4.170 -0.044 0.000 0.291 584 I C 1.312 177.235 176.117 -0.323 0.000 1.033 584 I CA -0.118 61.039 61.300 -0.239 0.000 1.253 584 I CB 1.007 38.928 38.000 -0.131 0.000 1.396 584 I HN 0.725 nan 8.210 nan 0.000 0.476 585 G N 4.730 113.421 108.800 -0.183 0.000 2.474 585 G HA2 -0.109 3.824 3.960 -0.044 0.000 0.233 585 G HA3 -0.109 3.824 3.960 -0.044 0.000 0.233 585 G C 0.386 175.221 174.900 -0.108 0.000 1.278 585 G CA -0.184 44.833 45.100 -0.139 0.000 0.861 585 G HN 0.837 nan 8.290 nan 0.000 0.567 586 W N 0.088 121.413 121.300 0.041 0.000 2.363 586 W HA -0.053 4.562 4.660 -0.075 0.000 0.296 586 W C 1.999 178.528 176.519 0.015 0.000 1.212 586 W CA 0.692 58.052 57.345 0.024 0.000 1.260 586 W CB 0.237 29.708 29.460 0.017 0.000 1.131 586 W HN 0.476 nan 8.180 nan 0.000 0.530 587 D N -0.574 119.976 120.400 0.249 0.000 2.264 587 D HA -0.172 4.442 4.640 -0.044 0.000 0.208 587 D C 1.935 178.361 176.300 0.209 0.000 0.966 587 D CA 1.306 55.415 54.000 0.182 0.000 0.864 587 D CB -0.432 40.461 40.800 0.155 0.000 0.933 587 D HN 0.243 nan 8.370 nan 0.000 0.499 588 M N -0.035 119.680 119.600 0.192 0.000 2.325 588 M HA 0.059 4.513 4.480 -0.044 0.000 0.265 588 M C 1.966 178.378 176.300 0.188 0.000 1.094 588 M CA 0.860 56.294 55.300 0.224 0.000 1.161 588 M CB 0.236 32.935 32.600 0.164 0.000 1.358 588 M HN -0.046 nan 8.290 nan 0.000 0.446 589 A N 1.488 124.380 122.820 0.120 0.000 1.978 589 A HA -0.149 4.144 4.320 -0.044 0.000 0.220 589 A C 1.975 179.641 177.584 0.138 0.000 1.170 589 A CA 1.760 53.858 52.037 0.101 0.000 0.636 589 A CB -1.326 17.670 19.000 -0.006 0.000 0.810 589 A HN 0.815 nan 8.150 nan 0.000 0.448 590 I N -4.515 116.108 120.570 0.089 0.000 2.916 590 I HA -0.133 4.010 4.170 -0.044 0.000 0.267 590 I C 1.510 177.512 176.117 -0.191 0.000 1.263 590 I CA 1.353 62.614 61.300 -0.065 0.000 1.471 590 I CB -0.606 37.294 38.000 -0.167 0.000 1.089 590 I HN 0.275 nan 8.210 nan 0.000 0.468 591 H N 1.508 120.655 119.070 0.128 0.000 2.586 591 H HA 0.487 5.074 4.556 0.051 0.000 0.273 591 H C 1.158 176.591 175.328 0.176 0.000 0.997 591 H CA 0.279 56.407 56.048 0.134 0.000 1.177 591 H CB 0.165 29.994 29.762 0.111 0.000 1.471 591 H HN 0.449 nan 8.280 nan 0.000 0.538 592 A N 1.659 124.604 122.820 0.208 0.000 2.287 592 A HA 0.500 4.793 4.320 -0.044 0.000 0.273 592 A C 0.506 178.126 177.584 0.060 0.000 1.091 592 A CA -0.236 51.895 52.037 0.156 0.000 0.817 592 A CB 0.572 19.635 19.000 0.105 0.000 1.069 592 A HN 0.114 nan 8.150 nan 0.000 0.492 593 V N -3.101 116.786 119.914 -0.045 0.000 3.040 593 V HA 0.949 5.042 4.120 -0.044 0.000 0.312 593 V C -0.217 175.871 176.094 -0.011 0.000 1.115 593 V CA -0.332 61.891 62.300 -0.129 0.000 0.998 593 V CB 1.270 32.841 31.823 -0.420 0.000 1.042 593 V HN 1.880 nan 8.190 nan 0.000 0.433 594 A N 3.836 126.659 122.820 0.005 0.000 2.414 594 A HA 0.984 5.277 4.320 -0.044 0.000 0.306 594 A C -0.668 176.954 177.584 0.064 0.000 1.054 594 A CA -0.643 51.456 52.037 0.103 0.000 0.724 594 A CB 1.550 20.608 19.000 0.097 0.000 1.267 594 A HN 1.926 nan 8.150 nan 0.000 0.418 595 I N -1.064 119.597 120.570 0.150 0.000 2.934 595 I HA 0.738 4.881 4.170 -0.044 0.000 0.306 595 I C -3.002 173.219 176.117 0.174 0.000 1.110 595 I CA -3.115 58.238 61.300 0.088 0.000 1.019 595 I CB 2.414 40.470 38.000 0.094 0.000 1.227 595 I HN 0.241 nan 8.210 nan 0.000 0.434 596 P HA 0.099 nan 4.420 nan 0.000 0.271 596 P C -0.361 177.231 177.300 0.486 0.000 1.216 596 P CA 0.037 63.233 63.100 0.159 0.000 0.776 596 P CB 0.910 32.535 31.700 -0.124 0.000 0.881 597 S N 0.798 116.783 115.700 0.474 0.000 2.624 597 S HA 0.190 4.633 4.470 -0.044 0.000 0.263 597 S C 1.269 176.170 174.600 0.502 0.000 1.287 597 S CA 0.182 58.688 58.200 0.509 0.000 0.990 597 S CB -0.101 63.397 63.200 0.497 0.000 0.950 597 S HN 0.587 nan 8.310 nan 0.000 0.561 598 T N 0.445 115.209 114.554 0.349 0.000 3.107 598 T HA 0.312 4.636 4.350 -0.044 0.000 0.249 598 T C 0.622 175.429 174.700 0.179 0.000 1.096 598 T CA -0.060 62.193 62.100 0.254 0.000 1.012 598 T CB -0.630 68.304 68.868 0.111 0.000 0.977 598 T HN 0.501 nan 8.240 nan 0.000 0.527 599 I N 3.341 124.007 120.570 0.160 0.000 2.505 599 I HA 0.231 4.375 4.170 -0.044 0.000 0.287 599 I C -2.224 173.964 176.117 0.119 0.000 1.104 599 I CA -2.302 59.043 61.300 0.075 0.000 1.387 599 I CB 0.313 38.292 38.000 -0.035 0.000 1.404 599 I HN -0.023 nan 8.210 nan 0.000 0.528 600 P HA 0.036 nan 4.420 nan 0.000 0.267 600 P C 0.339 177.747 177.300 0.181 0.000 1.200 600 P CA -0.083 63.095 63.100 0.130 0.000 0.772 600 P CB 0.550 32.311 31.700 0.102 0.000 0.855 601 G N 1.514 110.396 108.800 0.137 0.000 2.621 601 G HA2 0.087 4.021 3.960 -0.044 0.000 0.271 601 G HA3 0.087 4.021 3.960 -0.044 0.000 0.271 601 G C 0.185 175.088 174.900 0.005 0.000 1.236 601 G CA -0.221 44.925 45.100 0.077 0.000 0.958 601 G HN 0.450 nan 8.290 nan 0.000 0.512 602 N N -0.967 117.585 118.700 -0.246 0.000 2.443 602 N HA 0.664 5.377 4.740 -0.044 0.000 0.294 602 N C -0.023 175.441 175.510 -0.077 0.000 1.289 602 N CA 0.303 53.181 53.050 -0.288 0.000 0.966 602 N CB 1.403 39.553 38.487 -0.563 0.000 1.122 602 N HN 0.762 nan 8.380 nan 0.000 0.569 603 A N -1.272 121.519 122.820 -0.047 0.000 2.588 603 A HA 0.295 4.588 4.320 -0.044 0.000 0.290 603 A C -0.019 177.595 177.584 0.051 0.000 1.136 603 A CA -0.561 51.496 52.037 0.033 0.000 0.681 603 A CB -0.119 18.912 19.000 0.052 0.000 1.282 603 A HN 0.660 nan 8.150 nan 0.000 0.421 604 Y N 0.440 120.737 120.300 -0.004 0.000 2.114 604 Y HA -0.105 4.418 4.550 -0.045 0.000 0.282 604 Y C 0.760 176.655 175.900 -0.008 0.000 1.165 604 Y CA 2.560 60.659 58.100 -0.002 0.000 1.148 604 Y CB 0.168 38.634 38.460 0.011 0.000 0.972 604 Y HN 0.615 nan 8.280 nan 0.000 0.504 605 E N 2.060 122.255 120.200 -0.009 0.000 2.167 605 E HA 0.090 4.413 4.350 -0.044 0.000 0.284 605 E C -0.528 176.041 176.600 -0.051 0.000 1.016 605 E CA -0.347 56.004 56.400 -0.081 0.000 0.817 605 E CB 0.766 30.473 29.700 0.012 0.000 1.080 605 E HN 0.397 nan 8.360 nan 0.000 0.397 606 E N 2.727 122.876 120.200 -0.084 0.000 2.398 606 E HA 0.165 4.489 4.350 -0.044 0.000 0.263 606 E C -0.364 176.233 176.600 -0.004 0.000 1.046 606 E CA 0.228 56.595 56.400 -0.055 0.000 0.908 606 E CB 0.797 30.453 29.700 -0.073 0.000 0.963 606 E HN 0.282 nan 8.360 nan 0.000 0.431 607 L N 1.167 122.413 121.223 0.039 0.000 2.354 607 L HA 0.530 4.843 4.340 -0.044 0.000 0.264 607 L C -0.226 176.729 176.870 0.142 0.000 1.008 607 L CA -1.092 53.794 54.840 0.078 0.000 0.819 607 L CB 1.800 43.911 42.059 0.088 0.000 1.339 607 L HN 0.513 nan 8.230 nan 0.000 0.420 608 A N 2.066 124.924 122.820 0.064 0.000 2.440 608 A HA 0.364 4.657 4.320 -0.044 0.000 0.251 608 A C -0.204 177.326 177.584 -0.090 0.000 1.089 608 A CA -0.208 51.831 52.037 0.003 0.000 0.779 608 A CB 0.234 19.221 19.000 -0.022 0.000 1.022 608 A HN 0.698 nan 8.150 nan 0.000 0.492 609 I N 1.295 121.673 120.570 -0.321 0.000 2.813 609 I HA -0.021 4.122 4.170 -0.044 0.000 0.287 609 I C 0.080 176.035 176.117 -0.271 0.000 1.196 609 I CA 0.072 61.011 61.300 -0.601 0.000 1.421 609 I CB 0.515 38.069 38.000 -0.745 0.000 1.365 609 I HN 0.664 nan 8.210 nan 0.000 0.591 610 D N 7.154 127.424 120.400 -0.216 0.000 2.422 610 D HA 0.019 4.633 4.640 -0.044 0.000 0.227 610 D C 0.864 177.091 176.300 -0.121 0.000 1.190 610 D CA -0.037 53.893 54.000 -0.116 0.000 0.905 610 D CB 0.731 41.492 40.800 -0.065 0.000 1.034 610 D HN 0.454 nan 8.370 nan 0.000 0.507 611 E N 2.417 122.553 120.200 -0.107 0.000 2.204 611 E HA -0.173 4.150 4.350 -0.044 0.000 0.195 611 E C 1.366 177.917 176.600 -0.081 0.000 0.990 611 E CA 0.453 56.796 56.400 -0.096 0.000 0.821 611 E CB 0.242 29.898 29.700 -0.073 0.000 0.750 611 E HN 0.652 nan 8.360 nan 0.000 0.477 612 E N 0.900 121.057 120.200 -0.071 0.000 2.077 612 E HA -0.146 4.177 4.350 -0.044 0.000 0.193 612 E C 1.881 178.432 176.600 -0.083 0.000 0.989 612 E CA 1.087 57.446 56.400 -0.070 0.000 0.800 612 E CB 0.076 29.743 29.700 -0.056 0.000 0.746 612 E HN 0.153 nan 8.360 nan 0.000 0.452 613 A N 0.583 123.360 122.820 -0.072 0.000 1.898 613 A HA -0.096 4.198 4.320 -0.044 0.000 0.216 613 A C 2.529 180.070 177.584 -0.072 0.000 1.181 613 A CA 1.317 53.318 52.037 -0.060 0.000 0.620 613 A CB -0.606 18.379 19.000 -0.026 0.000 0.819 613 A HN 0.182 nan 8.150 nan 0.000 0.442 614 V N -0.001 119.856 119.914 -0.095 0.000 2.287 614 V HA -0.275 3.819 4.120 -0.044 0.000 0.248 614 V C 3.058 179.107 176.094 -0.075 0.000 1.053 614 V CA 2.051 64.291 62.300 -0.100 0.000 1.027 614 V CB -1.287 30.454 31.823 -0.137 0.000 0.646 614 V HN 0.609 nan 8.190 nan 0.000 0.447 615 A N -0.086 122.683 122.820 -0.086 0.000 1.877 615 A HA -0.253 4.040 4.320 -0.044 0.000 0.216 615 A C 2.232 179.731 177.584 -0.143 0.000 1.186 615 A CA 2.212 54.196 52.037 -0.089 0.000 0.620 615 A CB -0.524 18.427 19.000 -0.081 0.000 0.822 615 A HN 0.461 nan 8.150 nan 0.000 0.443 616 K N 0.225 120.506 120.400 -0.198 0.000 2.103 616 K HA -0.136 4.158 4.320 -0.044 0.000 0.207 616 K C 1.693 178.006 176.600 -0.479 0.000 1.048 616 K CA 1.923 57.979 56.287 -0.384 0.000 0.930 616 K CB -0.213 32.035 32.500 -0.421 0.000 0.716 616 K HN 0.621 nan 8.250 nan 0.000 0.444 617 E N -0.281 119.796 120.200 -0.205 0.000 2.478 617 E HA -0.110 4.214 4.350 -0.044 0.000 0.194 617 E C 1.699 178.267 176.600 -0.054 0.000 1.045 617 E CA 0.203 56.584 56.400 -0.031 0.000 0.868 617 E CB 0.180 29.939 29.700 0.098 0.000 0.885 617 E HN 0.516 nan 8.360 nan 0.000 0.505 618 Q N 0.690 120.450 119.800 -0.067 0.000 2.135 618 Q HA -0.173 4.141 4.340 -0.044 0.000 0.204 618 Q C 2.015 177.985 176.000 -0.050 0.000 0.981 618 Q CA 1.947 57.731 55.803 -0.031 0.000 0.856 618 Q CB -0.299 28.431 28.738 -0.013 0.000 0.902 618 Q HN 0.145 nan 8.270 nan 0.000 0.425 619 S N 1.389 117.050 115.700 -0.065 0.000 2.428 619 S HA -0.081 4.362 4.470 -0.044 0.000 0.230 619 S C 1.885 176.439 174.600 -0.077 0.000 1.014 619 S CA 0.775 58.947 58.200 -0.046 0.000 0.957 619 S CB -0.635 62.547 63.200 -0.030 0.000 0.784 619 S HN 0.646 nan 8.310 nan 0.000 0.499 620 I N -1.518 118.954 120.570 -0.163 0.000 3.861 620 I HA 0.436 4.580 4.170 -0.044 0.000 0.329 620 I C 0.265 176.057 176.117 -0.542 0.000 1.321 620 I CA -0.313 60.752 61.300 -0.392 0.000 1.126 620 I CB 0.313 37.900 38.000 -0.688 0.000 1.018 620 I HN 0.058 nan 8.210 nan 0.000 0.407 621 S N 0.969 116.439 115.700 -0.382 0.000 2.902 621 S HA 0.149 4.592 4.470 -0.044 0.000 0.250 621 S C 0.651 175.238 174.600 -0.022 0.000 1.046 621 S CA -0.263 57.587 58.200 -0.583 0.000 1.069 621 S CB 0.051 62.976 63.200 -0.457 0.000 0.967 621 S HN 0.646 nan 8.310 nan 0.000 0.530 622 T N 0.770 115.350 114.554 0.043 0.000 2.900 622 T HA 0.305 4.628 4.350 -0.044 0.000 0.307 622 T C 0.101 174.920 174.700 0.199 0.000 1.065 622 T CA -0.376 61.798 62.100 0.123 0.000 1.105 622 T CB 0.351 69.263 68.868 0.074 0.000 0.979 622 T HN 0.142 nan 8.240 nan 0.000 0.544 623 K N 3.010 123.513 120.400 0.171 0.000 2.469 623 K HA 0.181 4.475 4.320 -0.044 0.000 0.274 623 K C -1.853 174.734 176.600 -0.022 0.000 0.983 623 K CA -1.128 55.242 56.287 0.138 0.000 0.974 623 K CB 0.021 32.648 32.500 0.213 0.000 0.913 623 K HN 0.579 nan 8.250 nan 0.000 0.493 624 P HA 0.167 nan 4.420 nan 0.000 0.274 624 P C -2.633 174.348 177.300 -0.532 0.000 1.256 624 P CA -1.438 61.439 63.100 -0.372 0.000 0.795 624 P CB -0.176 31.188 31.700 -0.560 0.000 1.038 625 P HA 0.203 nan 4.420 nan 0.000 0.275 625 P C -1.123 175.933 177.300 -0.407 0.000 1.227 625 P CA 0.295 63.221 63.100 -0.289 0.000 0.781 625 P CB 0.208 31.819 31.700 -0.149 0.000 0.906 626 Y N 0.524 120.856 120.300 0.052 0.000 2.509 626 Y HA 0.342 4.864 4.550 -0.046 0.000 0.341 626 Y C 0.952 176.850 175.900 -0.004 0.000 1.038 626 Y CA -0.875 57.253 58.100 0.047 0.000 1.089 626 Y CB 1.480 39.963 38.460 0.038 0.000 1.241 626 Y HN 0.066 nan 8.280 nan 0.000 0.468 627 K N 2.907 123.370 120.400 0.104 0.000 2.284 627 K HA 0.272 4.565 4.320 -0.044 0.000 0.287 627 K C -0.456 176.234 176.600 0.150 0.000 1.081 627 K CA -0.089 56.242 56.287 0.075 0.000 0.910 627 K CB 1.025 33.503 32.500 -0.036 0.000 1.088 627 K HN 0.881 nan 8.250 nan 0.000 0.478 628 E N 0.000 120.288 120.200 0.146 0.000 2.725 628 E HA 0.000 4.324 4.350 -0.044 0.000 0.291 628 E CA 0.000 56.487 56.400 0.145 0.000 0.976 628 E CB 0.000 29.775 29.700 0.125 0.000 0.812 628 E HN 0.000 nan 8.360 nan 0.000 0.440