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 1gxl_1_B DATA FIRST_RESID 475 DATA SEQUENCE KEKRLREIQF EKEMIERDMR EYRGFSRAVR AVFEEKERFP GLVDVVSNLI DATA SEQUENCE EVDEKYSLAV SVLLGGTAQN IVVRNVDTAK AIVEFLKQNE AGRVTILPLD DATA SEQUENCE LIDGSFNRIS GLENERGFVG YAVDLVKFPS DLEVLGGFLF GNSVVVETLD DATA SEQUENCE DAIRMKKKYR LNTRIATLDG ELISGRGAIT GGREERSSNV FERRIKLKHL DATA SEQUENCE EQEME 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 475 K HA 0.000 nan 4.320 nan 0.000 0.191 475 K C 0.000 176.582 176.600 -0.031 0.000 0.988 475 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 475 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 476 E N 1.865 122.046 120.200 -0.031 0.000 2.072 476 E HA -0.101 4.259 4.350 0.017 0.000 0.190 476 E C 0.979 177.545 176.600 -0.057 0.000 0.982 476 E CA 1.093 57.472 56.400 -0.034 0.000 0.803 476 E CB 0.266 29.950 29.700 -0.026 0.000 0.755 476 E HN 0.113 nan 8.360 nan 0.000 0.453 477 K N 1.041 121.400 120.400 -0.068 0.000 2.360 477 K HA -0.143 4.187 4.320 0.017 0.000 0.201 477 K C 2.066 178.601 176.600 -0.109 0.000 1.046 477 K CA 0.665 56.890 56.287 -0.104 0.000 0.945 477 K CB -0.335 32.111 32.500 -0.090 0.000 0.750 477 K HN 0.012 nan 8.250 nan 0.000 0.464 478 R N 1.088 121.544 120.500 -0.073 0.000 2.092 478 R HA -0.033 4.317 4.340 0.017 0.000 0.231 478 R C 1.920 178.182 176.300 -0.063 0.000 1.119 478 R CA 1.102 57.166 56.100 -0.061 0.000 0.970 478 R CB -0.680 29.596 30.300 -0.040 0.000 0.864 478 R HN 0.064 nan 8.270 nan 0.000 0.440 479 L N 0.014 121.203 121.223 -0.057 0.000 2.095 479 L HA 0.109 4.459 4.340 0.017 0.000 0.204 479 L C 2.332 179.157 176.870 -0.075 0.000 1.080 479 L CA 1.385 56.202 54.840 -0.037 0.000 0.759 479 L CB -0.621 41.431 42.059 -0.011 0.000 0.914 479 L HN 0.037 nan 8.230 nan 0.000 0.439 480 R N 0.162 120.565 120.500 -0.161 0.000 2.133 480 R HA -0.187 4.163 4.340 0.017 0.000 0.247 480 R C 2.128 178.056 176.300 -0.620 0.000 1.151 480 R CA 1.592 57.444 56.100 -0.413 0.000 0.971 480 R CB -0.258 29.774 30.300 -0.445 0.000 0.866 480 R HN 0.481 nan 8.270 nan 0.000 0.447 481 E N -0.743 119.261 120.200 -0.326 0.000 2.158 481 E HA -0.080 4.279 4.350 0.017 0.000 0.191 481 E C 1.691 178.255 176.600 -0.060 0.000 0.982 481 E CA 0.717 56.987 56.400 -0.217 0.000 0.823 481 E CB 0.047 29.666 29.700 -0.135 0.000 0.766 481 E HN 0.244 nan 8.360 nan 0.000 0.468 482 I N 1.000 121.554 120.570 -0.026 0.000 2.162 482 I HA -0.202 3.978 4.170 0.017 0.000 0.238 482 I C 2.552 178.729 176.117 0.101 0.000 1.076 482 I CA 1.085 62.404 61.300 0.033 0.000 1.353 482 I CB -1.377 36.638 38.000 0.024 0.000 1.063 482 I HN 0.076 nan 8.210 nan 0.000 0.408 483 Q N 1.388 121.271 119.800 0.138 0.000 2.082 483 Q HA -0.217 4.133 4.340 0.017 0.000 0.211 483 Q C 1.533 177.723 176.000 0.316 0.000 1.002 483 Q CA 1.901 57.838 55.803 0.223 0.000 0.868 483 Q CB -0.604 28.313 28.738 0.298 0.000 0.931 483 Q HN 0.406 nan 8.270 nan 0.000 0.414 484 F N 0.638 120.590 119.950 0.003 0.000 2.699 484 F HA 0.043 4.580 4.527 0.016 0.000 0.299 484 F C 1.072 176.875 175.800 0.004 0.000 1.316 484 F CA 1.200 59.202 58.000 0.003 0.000 1.452 484 F CB -0.819 38.184 39.000 0.003 0.000 1.098 484 F HN 0.519 nan 8.300 nan 0.000 0.543 485 E N -1.800 118.499 120.200 0.165 0.000 2.090 485 E HA -0.053 4.307 4.350 0.017 0.000 0.208 485 E C 1.653 178.291 176.600 0.063 0.000 1.032 485 E CA -0.183 56.274 56.400 0.094 0.000 1.430 485 E CB -0.492 29.262 29.700 0.090 0.000 3.680 485 E HN 0.027 nan 8.360 nan 0.000 1.007 486 K N 2.161 122.603 120.400 0.070 0.000 2.515 486 K HA -0.137 4.193 4.320 0.017 0.000 0.196 486 K C 1.131 177.750 176.600 0.031 0.000 1.038 486 K CA 1.994 58.310 56.287 0.049 0.000 0.967 486 K CB 0.294 32.825 32.500 0.052 0.000 0.780 486 K HN 0.620 nan 8.250 nan 0.000 0.483 487 E N -1.188 119.030 120.200 0.029 0.000 2.608 487 E HA -0.065 4.295 4.350 0.017 0.000 0.204 487 E C 1.659 178.252 176.600 -0.013 0.000 0.884 487 E CA 0.020 56.421 56.400 0.002 0.000 1.533 487 E CB -0.682 29.015 29.700 -0.004 0.000 1.559 487 E HN 0.131 nan 8.360 nan 0.000 0.864 488 M N 0.583 120.182 119.600 -0.002 0.000 2.549 488 M HA 0.184 4.674 4.480 0.017 0.000 0.260 488 M C 1.460 177.757 176.300 -0.005 0.000 1.076 488 M CA 1.243 56.533 55.300 -0.016 0.000 1.090 488 M CB 0.077 32.680 32.600 0.006 0.000 1.418 488 M HN 0.236 nan 8.290 nan 0.000 0.486 489 I N 0.319 120.890 120.570 0.002 0.000 2.927 489 I HA 0.063 4.243 4.170 0.017 0.000 0.268 489 I C 1.872 177.975 176.117 -0.023 0.000 1.153 489 I CA 0.966 62.266 61.300 -0.001 0.000 1.459 489 I CB -0.203 37.803 38.000 0.011 0.000 1.149 489 I HN 0.348 nan 8.210 nan 0.000 0.443 490 E N 0.202 120.385 120.200 -0.028 0.000 2.273 490 E HA -0.297 4.062 4.350 0.017 0.000 0.198 490 E C 2.090 178.650 176.600 -0.068 0.000 1.002 490 E CA 0.916 57.287 56.400 -0.049 0.000 0.828 490 E CB -0.141 29.536 29.700 -0.039 0.000 0.747 490 E HN 0.416 nan 8.360 nan 0.000 0.491 491 R N 1.197 121.667 120.500 -0.051 0.000 2.056 491 R HA -0.143 4.207 4.340 0.017 0.000 0.227 491 R C 1.550 177.815 176.300 -0.058 0.000 1.149 491 R CA 2.075 58.145 56.100 -0.050 0.000 0.937 491 R CB -0.046 30.233 30.300 -0.035 0.000 0.835 491 R HN -0.003 nan 8.270 nan 0.000 0.430 492 D N 0.129 120.507 120.400 -0.036 0.000 2.172 492 D HA -0.243 4.407 4.640 0.017 0.000 0.196 492 D C 1.901 178.152 176.300 -0.081 0.000 0.999 492 D CA 1.830 55.818 54.000 -0.021 0.000 0.856 492 D CB -0.025 40.779 40.800 0.007 0.000 0.934 492 D HN 0.286 nan 8.370 nan 0.000 0.453 493 M N -0.423 119.100 119.600 -0.129 0.000 2.059 493 M HA -0.092 4.398 4.480 0.017 0.000 0.259 493 M C 1.413 177.412 176.300 -0.502 0.000 1.072 493 M CA 1.083 56.225 55.300 -0.263 0.000 1.117 493 M CB 0.047 32.533 32.600 -0.189 0.000 1.320 493 M HN -0.194 nan 8.290 nan 0.000 0.408 494 R N 0.860 121.167 120.500 -0.321 0.000 2.535 494 R HA -0.010 4.340 4.340 0.017 0.000 0.233 494 R C 0.685 176.876 176.300 -0.183 0.000 1.202 494 R CA 0.553 56.476 56.100 -0.295 0.000 1.205 494 R CB -0.638 29.575 30.300 -0.144 0.000 1.153 494 R HN 0.476 nan 8.270 nan 0.000 0.512 495 E N -1.620 118.458 120.200 -0.202 0.000 2.614 495 E HA -0.040 4.320 4.350 0.017 0.000 0.192 495 E C -0.961 175.727 176.600 0.146 0.000 0.930 495 E CA -0.214 56.205 56.400 0.033 0.000 1.346 495 E CB 0.144 29.854 29.700 0.016 0.000 1.252 495 E HN 0.171 nan 8.360 nan 0.000 0.647 496 Y N 0.724 120.940 120.300 -0.139 0.000 2.961 496 Y HA -0.282 4.277 4.550 0.016 0.000 0.184 496 Y C 1.255 177.221 175.900 0.110 0.000 1.515 496 Y CA 1.219 59.231 58.100 -0.146 0.000 0.883 496 Y CB -1.285 36.878 38.460 -0.494 0.000 1.412 496 Y HN 0.239 nan 8.280 nan 0.000 0.362 497 R N 1.112 121.761 120.500 0.249 0.000 2.127 497 R HA 0.014 4.364 4.340 0.017 0.000 0.217 497 R C 2.190 178.633 176.300 0.237 0.000 1.074 497 R CA 1.107 57.329 56.100 0.204 0.000 0.991 497 R CB -0.256 30.111 30.300 0.112 0.000 0.895 497 R HN 0.726 nan 8.270 nan 0.000 0.450 498 G N 0.175 109.153 108.800 0.296 0.000 2.650 498 G HA2 -0.031 3.939 3.960 0.017 0.000 0.214 498 G HA3 -0.031 3.939 3.960 0.017 0.000 0.214 498 G C 0.053 174.952 174.900 -0.001 0.000 1.136 498 G CA -0.054 45.089 45.100 0.071 0.000 0.789 498 G HN 0.087 nan 8.290 nan 0.000 0.536 499 F N 1.222 121.220 119.950 0.079 0.000 2.370 499 F HA 0.454 4.991 4.527 0.016 0.000 0.319 499 F C 1.272 177.107 175.800 0.058 0.000 1.129 499 F CA -1.624 56.421 58.000 0.074 0.000 1.109 499 F CB 0.777 39.839 39.000 0.104 0.000 1.262 499 F HN -0.031 nan 8.300 nan 0.000 0.534 500 S N 1.736 117.571 115.700 0.226 0.000 2.566 500 S HA 0.078 4.558 4.470 0.017 0.000 0.280 500 S C 1.379 176.054 174.600 0.125 0.000 1.343 500 S CA -0.725 57.553 58.200 0.130 0.000 1.036 500 S CB 0.639 63.894 63.200 0.090 0.000 0.866 500 S HN 0.596 nan 8.310 nan 0.000 0.526 501 R N 1.991 122.540 120.500 0.082 0.000 2.134 501 R HA -0.216 4.134 4.340 0.017 0.000 0.248 501 R C 2.598 178.938 176.300 0.066 0.000 1.143 501 R CA 1.892 58.033 56.100 0.068 0.000 0.957 501 R CB -1.905 28.417 30.300 0.037 0.000 0.867 501 R HN 0.899 nan 8.270 nan 0.000 0.441 502 A N 0.665 123.513 122.820 0.047 0.000 1.851 502 A HA -0.140 4.190 4.320 0.017 0.000 0.216 502 A C 2.524 180.141 177.584 0.056 0.000 1.195 502 A CA 1.953 54.006 52.037 0.027 0.000 0.622 502 A CB -0.836 18.164 19.000 0.001 0.000 0.831 502 A HN 0.133 nan 8.150 nan 0.000 0.444 503 V N 0.224 120.192 119.914 0.091 0.000 2.380 503 V HA -0.315 3.815 4.120 0.017 0.000 0.251 503 V C 2.682 178.851 176.094 0.126 0.000 1.063 503 V CA 2.344 64.711 62.300 0.112 0.000 1.055 503 V CB -0.922 31.018 31.823 0.194 0.000 0.657 503 V HN 0.488 nan 8.190 nan 0.000 0.455 504 R N -0.115 120.456 120.500 0.118 0.000 2.062 504 R HA -0.095 4.255 4.340 0.017 0.000 0.231 504 R C 2.538 178.925 176.300 0.146 0.000 1.136 504 R CA 1.465 57.637 56.100 0.120 0.000 0.948 504 R CB -0.734 29.643 30.300 0.129 0.000 0.845 504 R HN 0.522 nan 8.270 nan 0.000 0.430 505 A N 0.879 123.785 122.820 0.143 0.000 1.917 505 A HA -0.169 4.161 4.320 0.017 0.000 0.219 505 A C 2.375 180.138 177.584 0.298 0.000 1.182 505 A CA 1.826 53.990 52.037 0.212 0.000 0.633 505 A CB -0.736 18.367 19.000 0.172 0.000 0.819 505 A HN 0.152 nan 8.150 nan 0.000 0.448 506 V N -1.749 118.285 119.914 0.200 0.000 2.407 506 V HA -0.236 3.894 4.120 0.017 0.000 0.248 506 V C 2.217 178.236 176.094 -0.125 0.000 1.055 506 V CA 2.014 64.344 62.300 0.051 0.000 1.049 506 V CB -0.872 30.796 31.823 -0.258 0.000 0.662 506 V HN 0.589 nan 8.190 nan 0.000 0.455 507 F N 0.759 120.682 119.950 -0.045 0.000 2.512 507 F HA -0.020 4.516 4.527 0.016 0.000 0.296 507 F C 2.300 178.101 175.800 0.002 0.000 1.110 507 F CA 1.029 58.977 58.000 -0.086 0.000 1.446 507 F CB -0.070 38.724 39.000 -0.343 0.000 1.092 507 F HN 0.324 nan 8.300 nan 0.000 0.554 508 E N -0.310 119.996 120.200 0.176 0.000 2.502 508 E HA -0.032 4.328 4.350 0.017 0.000 0.194 508 E C 0.680 177.311 176.600 0.051 0.000 1.062 508 E CA 0.541 57.015 56.400 0.123 0.000 0.867 508 E CB -0.119 29.651 29.700 0.118 0.000 0.888 508 E HN 0.327 nan 8.360 nan 0.000 0.510 509 E N 1.382 121.591 120.200 0.016 0.000 2.660 509 E HA 0.005 4.364 4.350 0.017 0.000 0.216 509 E C 0.851 177.330 176.600 -0.201 0.000 0.986 509 E CA 0.004 56.313 56.400 -0.153 0.000 1.037 509 E CB 0.638 30.146 29.700 -0.321 0.000 1.041 509 E HN 0.423 nan 8.360 nan 0.000 0.480 510 K N 1.626 122.010 120.400 -0.026 0.000 2.444 510 K HA -0.206 4.124 4.320 0.017 0.000 0.200 510 K C 1.492 178.038 176.600 -0.090 0.000 1.045 510 K CA 1.536 57.835 56.287 0.020 0.000 0.934 510 K CB 0.002 32.566 32.500 0.106 0.000 0.756 510 K HN 0.010 nan 8.250 nan 0.000 0.477 511 E N 2.109 122.195 120.200 -0.190 0.000 2.107 511 E HA -0.176 4.184 4.350 0.017 0.000 0.191 511 E C 1.705 178.089 176.600 -0.361 0.000 0.982 511 E CA 0.776 57.054 56.400 -0.204 0.000 0.809 511 E CB -0.368 29.233 29.700 -0.166 0.000 0.756 511 E HN 0.459 nan 8.360 nan 0.000 0.459 512 R N 0.179 120.269 120.500 -0.683 0.000 2.249 512 R HA -0.012 4.338 4.340 0.017 0.000 0.230 512 R C 0.358 176.049 176.300 -1.014 0.000 1.121 512 R CA 0.888 56.400 56.100 -0.979 0.000 0.997 512 R CB -0.347 29.040 30.300 -1.522 0.000 0.867 512 R HN 0.187 nan 8.270 nan 0.000 0.465 513 F N 0.852 120.700 119.950 -0.170 0.000 2.471 513 F HA 0.296 4.834 4.527 0.018 0.000 0.318 513 F C -1.488 174.249 175.800 -0.104 0.000 1.308 513 F CA -2.414 55.499 58.000 -0.145 0.000 1.162 513 F CB 1.140 40.026 39.000 -0.191 0.000 1.383 513 F HN -0.185 nan 8.300 nan 0.000 0.552 514 P HA -0.191 nan 4.420 nan 0.000 0.218 514 P C 1.595 178.914 177.300 0.033 0.000 1.146 514 P CA 1.532 64.637 63.100 0.010 0.000 0.820 514 P CB 0.230 31.922 31.700 -0.014 0.000 0.778 515 G N -0.578 108.249 108.800 0.044 0.000 2.848 515 G HA2 0.003 3.973 3.960 0.017 0.000 0.208 515 G HA3 0.003 3.973 3.960 0.017 0.000 0.208 515 G C 0.558 175.470 174.900 0.021 0.000 1.152 515 G CA -0.232 44.885 45.100 0.028 0.000 0.789 515 G HN 0.225 nan 8.290 nan 0.000 0.531 516 L N 0.892 122.136 121.223 0.035 0.000 2.485 516 L HA 0.330 4.680 4.340 0.017 0.000 0.275 516 L C 0.931 177.830 176.870 0.049 0.000 1.207 516 L CA 0.338 55.180 54.840 0.004 0.000 0.855 516 L CB 1.430 43.479 42.059 -0.017 0.000 1.114 516 L HN -0.048 nan 8.230 nan 0.000 0.485 517 V N 2.099 122.053 119.914 0.066 0.000 4.262 517 V HA 0.484 4.614 4.120 0.017 0.000 0.188 517 V C -0.142 176.073 176.094 0.202 0.000 1.073 517 V CA -0.044 62.322 62.300 0.110 0.000 1.445 517 V CB 0.348 32.221 31.823 0.082 0.000 1.904 517 V HN 0.866 nan 8.190 nan 0.000 0.449 518 D N -1.363 119.168 120.400 0.218 0.000 2.665 518 D HA 0.357 5.007 4.640 0.017 0.000 0.287 518 D C -1.234 175.230 176.300 0.273 0.000 1.266 518 D CA -0.068 54.109 54.000 0.295 0.000 0.830 518 D CB 2.398 43.311 40.800 0.188 0.000 1.356 518 D HN 0.251 nan 8.370 nan 0.000 0.437 519 V N 0.002 120.064 119.914 0.246 0.000 2.775 519 V HA 0.236 4.366 4.120 0.017 0.000 0.299 519 V C 1.869 178.089 176.094 0.211 0.000 1.062 519 V CA -0.612 61.819 62.300 0.219 0.000 1.063 519 V CB 0.822 32.747 31.823 0.169 0.000 0.994 519 V HN 0.476 nan 8.190 nan 0.000 0.483 520 V N 3.216 123.256 119.914 0.211 0.000 2.277 520 V HA -0.276 3.854 4.120 0.017 0.000 0.253 520 V C 2.858 179.102 176.094 0.250 0.000 1.067 520 V CA 3.023 65.459 62.300 0.226 0.000 1.047 520 V CB -0.912 31.032 31.823 0.201 0.000 0.649 520 V HN 1.285 nan 8.190 nan 0.000 0.447 521 S N 0.179 116.009 115.700 0.217 0.000 2.493 521 S HA -0.175 4.305 4.470 0.017 0.000 0.243 521 S C 1.405 176.147 174.600 0.237 0.000 0.991 521 S CA 1.618 59.932 58.200 0.191 0.000 0.957 521 S CB -0.517 62.754 63.200 0.119 0.000 0.756 521 S HN 0.682 nan 8.310 nan 0.000 0.521 522 N N 0.319 119.135 118.700 0.194 0.000 2.254 522 N HA 0.280 5.030 4.740 0.017 0.000 0.190 522 N C 0.318 175.913 175.510 0.141 0.000 1.107 522 N CA 0.251 53.380 53.050 0.132 0.000 0.869 522 N CB 0.367 38.893 38.487 0.066 0.000 0.983 522 N HN 0.348 nan 8.380 nan 0.000 0.487 523 L N -0.084 121.257 121.223 0.197 0.000 2.766 523 L HA 0.407 4.756 4.340 0.017 0.000 0.242 523 L C 0.262 177.248 176.870 0.193 0.000 1.136 523 L CA 0.200 55.164 54.840 0.206 0.000 0.933 523 L CB 0.507 42.722 42.059 0.260 0.000 1.241 523 L HN -0.039 nan 8.230 nan 0.000 0.522 524 I N 0.014 120.697 120.570 0.188 0.000 2.359 524 I HA 0.231 4.411 4.170 0.017 0.000 0.294 524 I C -0.040 175.987 176.117 -0.151 0.000 0.987 524 I CA -0.505 60.785 61.300 -0.017 0.000 1.225 524 I CB 1.864 40.026 38.000 0.269 0.000 1.366 524 I HN -0.021 nan 8.210 nan 0.000 0.466 525 E N 5.817 125.795 120.200 -0.369 0.000 2.063 525 E HA 0.399 4.759 4.350 0.017 0.000 0.265 525 E C -1.370 174.979 176.600 -0.418 0.000 0.919 525 E CA -0.292 55.911 56.400 -0.328 0.000 0.756 525 E CB 1.337 30.877 29.700 -0.266 0.000 1.120 525 E HN 0.344 nan 8.360 nan 0.000 0.414 526 V N 3.745 123.355 119.914 -0.508 0.000 2.769 526 V HA 0.382 4.512 4.120 0.017 0.000 0.312 526 V C -0.829 175.066 176.094 -0.332 0.000 1.061 526 V CA -0.880 61.116 62.300 -0.507 0.000 0.931 526 V CB 2.059 33.400 31.823 -0.803 0.000 1.010 526 V HN 0.699 nan 8.190 nan 0.000 0.433 527 D N 3.654 123.952 120.400 -0.169 0.000 2.351 527 D HA 0.079 4.729 4.640 0.017 0.000 0.251 527 D C 1.120 177.383 176.300 -0.061 0.000 1.137 527 D CA 0.130 54.089 54.000 -0.070 0.000 0.879 527 D CB 1.533 42.358 40.800 0.041 0.000 1.181 527 D HN 0.786 nan 8.370 nan 0.000 0.448 528 E N 3.668 123.814 120.200 -0.090 0.000 2.354 528 E HA -0.285 4.075 4.350 0.017 0.000 0.214 528 E C 0.794 177.362 176.600 -0.053 0.000 1.072 528 E CA 1.532 57.883 56.400 -0.081 0.000 0.855 528 E CB 0.308 29.979 29.700 -0.048 0.000 0.742 528 E HN 0.542 nan 8.360 nan 0.000 0.475 529 K N -0.454 119.904 120.400 -0.070 0.000 1.993 529 K HA -0.153 4.177 4.320 0.017 0.000 0.222 529 K C 1.898 178.416 176.600 -0.136 0.000 1.021 529 K CA 1.547 57.724 56.287 -0.183 0.000 1.023 529 K CB -0.750 31.507 32.500 -0.405 0.000 0.799 529 K HN 0.116 nan 8.250 nan 0.000 0.444 530 Y N 2.237 122.494 120.300 -0.071 0.000 2.864 530 Y HA -0.113 4.448 4.550 0.018 0.000 0.336 530 Y C 2.147 178.016 175.900 -0.052 0.000 1.205 530 Y CA 0.100 58.163 58.100 -0.061 0.000 1.328 530 Y CB -1.310 37.099 38.460 -0.084 0.000 1.048 530 Y HN 0.239 nan 8.280 nan 0.000 0.509 531 S N 0.913 116.656 115.700 0.073 0.000 2.401 531 S HA -0.296 4.184 4.470 0.017 0.000 0.236 531 S C 2.099 176.837 174.600 0.229 0.000 1.058 531 S CA 1.882 60.117 58.200 0.058 0.000 1.151 531 S CB -0.521 62.707 63.200 0.046 0.000 1.049 531 S HN 0.694 nan 8.310 nan 0.000 0.432 532 L N 0.578 121.897 121.223 0.161 0.000 2.353 532 L HA -0.066 4.284 4.340 0.017 0.000 0.220 532 L C 2.190 179.151 176.870 0.151 0.000 1.133 532 L CA 0.961 55.890 54.840 0.147 0.000 0.798 532 L CB -0.549 41.559 42.059 0.081 0.000 0.922 532 L HN 0.456 nan 8.230 nan 0.000 0.445 533 A N -0.526 122.394 122.820 0.167 0.000 1.823 533 A HA -0.176 4.154 4.320 0.017 0.000 0.214 533 A C 2.085 179.769 177.584 0.167 0.000 1.227 533 A CA 1.730 53.857 52.037 0.150 0.000 0.616 533 A CB -1.154 17.956 19.000 0.184 0.000 0.874 533 A HN 0.136 nan 8.150 nan 0.000 0.455 534 V N 0.392 120.423 119.914 0.196 0.000 2.242 534 V HA -0.373 3.757 4.120 0.017 0.000 0.257 534 V C 2.832 179.132 176.094 0.343 0.000 1.073 534 V CA 2.953 65.435 62.300 0.304 0.000 1.058 534 V CB -1.299 30.750 31.823 0.376 0.000 0.664 534 V HN 0.824 nan 8.190 nan 0.000 0.451 535 S N -0.055 115.862 115.700 0.362 0.000 2.408 535 S HA -0.296 4.184 4.470 0.017 0.000 0.241 535 S C 2.003 176.641 174.600 0.064 0.000 1.080 535 S CA 3.121 61.386 58.200 0.109 0.000 1.109 535 S CB -0.675 62.575 63.200 0.084 0.000 0.966 535 S HN 0.794 nan 8.310 nan 0.000 0.449 536 V N -0.052 119.914 119.914 0.087 0.000 2.358 536 V HA -0.035 4.095 4.120 0.017 0.000 0.246 536 V C 2.278 178.405 176.094 0.054 0.000 1.047 536 V CA 1.837 64.168 62.300 0.051 0.000 1.035 536 V CB -1.150 30.701 31.823 0.046 0.000 0.658 536 V HN 0.427 nan 8.190 nan 0.000 0.452 537 L N -0.158 121.126 121.223 0.101 0.000 2.191 537 L HA -0.007 4.343 4.340 0.017 0.000 0.212 537 L C 2.407 179.304 176.870 0.046 0.000 1.103 537 L CA 1.712 56.609 54.840 0.095 0.000 0.769 537 L CB -1.031 41.149 42.059 0.202 0.000 0.908 537 L HN 0.312 nan 8.230 nan 0.000 0.438 538 L N -1.496 119.765 121.223 0.063 0.000 2.102 538 L HA 0.241 4.591 4.340 0.017 0.000 0.202 538 L C 1.554 178.408 176.870 -0.027 0.000 1.076 538 L CA 0.570 55.408 54.840 -0.003 0.000 0.761 538 L CB -0.906 41.163 42.059 0.018 0.000 0.921 538 L HN 0.427 nan 8.230 nan 0.000 0.444 539 G N -0.250 108.534 108.800 -0.026 0.000 2.697 539 G HA2 -0.283 3.686 3.960 0.017 0.000 0.240 539 G HA3 -0.283 3.686 3.960 0.017 0.000 0.240 539 G C 0.741 175.614 174.900 -0.045 0.000 1.346 539 G CA -0.279 44.800 45.100 -0.034 0.000 0.887 539 G HN 0.418 nan 8.290 nan 0.000 0.569 540 G N -1.119 107.658 108.800 -0.039 0.000 2.621 540 G HA2 0.059 4.029 3.960 0.017 0.000 0.215 540 G HA3 0.059 4.029 3.960 0.017 0.000 0.215 540 G C 1.623 176.519 174.900 -0.007 0.000 1.127 540 G CA 2.130 47.209 45.100 -0.036 0.000 0.747 540 G HN 1.454 nan 8.290 nan 0.000 0.561 541 T N 0.992 115.546 114.554 0.001 0.000 3.025 541 T HA 0.108 4.468 4.350 0.017 0.000 0.270 541 T C 2.665 177.396 174.700 0.052 0.000 1.126 541 T CA 0.897 63.019 62.100 0.036 0.000 1.105 541 T CB -0.095 68.789 68.868 0.026 0.000 0.884 541 T HN 0.416 nan 8.240 nan 0.000 0.522 542 A N 2.392 125.216 122.820 0.007 0.000 1.940 542 A HA -0.177 4.152 4.320 0.017 0.000 0.219 542 A C 2.029 179.704 177.584 0.152 0.000 1.176 542 A CA 1.332 53.375 52.037 0.009 0.000 0.631 542 A CB -0.475 18.453 19.000 -0.119 0.000 0.814 542 A HN 0.728 nan 8.150 nan 0.000 0.446 543 Q N -0.076 119.820 119.800 0.160 0.000 2.286 543 Q HA 0.290 4.640 4.340 0.017 0.000 0.281 543 Q C -0.526 175.613 176.000 0.232 0.000 0.897 543 Q CA -0.374 55.638 55.803 0.349 0.000 1.023 543 Q CB -0.431 28.578 28.738 0.452 0.000 1.151 543 Q HN 0.615 nan 8.270 nan 0.000 0.445 544 N N 0.888 119.684 118.700 0.160 0.000 2.529 544 N HA 0.263 5.013 4.740 0.017 0.000 0.278 544 N C -1.028 174.548 175.510 0.110 0.000 1.146 544 N CA -0.485 52.627 53.050 0.104 0.000 0.980 544 N CB 0.812 39.349 38.487 0.083 0.000 1.124 544 N HN 0.143 nan 8.380 nan 0.000 0.458 545 I N 2.401 123.005 120.570 0.058 0.000 2.315 545 I HA 0.109 4.289 4.170 0.017 0.000 0.291 545 I C -0.018 176.097 176.117 -0.003 0.000 1.006 545 I CA -0.345 60.984 61.300 0.048 0.000 1.265 545 I CB 1.329 39.296 38.000 -0.056 0.000 1.387 545 I HN 0.162 nan 8.210 nan 0.000 0.475 546 V N 7.573 127.508 119.914 0.035 0.000 2.498 546 V HA 0.497 4.627 4.120 0.017 0.000 0.279 546 V C 0.128 176.211 176.094 -0.018 0.000 1.048 546 V CA -0.402 61.894 62.300 -0.006 0.000 0.967 546 V CB 1.350 33.191 31.823 0.031 0.000 0.988 546 V HN 0.564 nan 8.190 nan 0.000 0.473 547 V N 3.782 123.664 119.914 -0.054 0.000 3.102 547 V HA 0.659 4.789 4.120 0.017 0.000 0.312 547 V C 0.829 176.899 176.094 -0.041 0.000 1.135 547 V CA -0.932 61.339 62.300 -0.049 0.000 1.022 547 V CB 2.176 33.952 31.823 -0.079 0.000 1.056 547 V HN 0.597 nan 8.190 nan 0.000 0.436 548 R N 1.733 122.219 120.500 -0.023 0.000 2.073 548 R HA 0.072 4.422 4.340 0.017 0.000 0.229 548 R C 0.385 176.669 176.300 -0.027 0.000 1.120 548 R CA 1.753 57.843 56.100 -0.018 0.000 0.967 548 R CB -0.673 29.625 30.300 -0.003 0.000 0.862 548 R HN 1.038 nan 8.270 nan 0.000 0.436 549 N N -2.985 115.698 118.700 -0.028 0.000 2.647 549 N HA 0.114 4.864 4.740 0.017 0.000 0.266 549 N C 0.530 176.019 175.510 -0.035 0.000 1.373 549 N CA -0.600 52.432 53.050 -0.029 0.000 0.807 549 N CB 1.008 39.485 38.487 -0.016 0.000 1.513 549 N HN -0.335 nan 8.380 nan 0.000 0.505 550 V N 0.277 120.171 119.914 -0.033 0.000 2.469 550 V HA -0.240 3.890 4.120 0.017 0.000 0.251 550 V C 0.940 177.019 176.094 -0.025 0.000 1.064 550 V CA 2.187 64.467 62.300 -0.034 0.000 1.066 550 V CB -1.032 30.775 31.823 -0.027 0.000 0.667 550 V HN 0.712 nan 8.190 nan 0.000 0.461 551 D N -0.029 120.363 120.400 -0.013 0.000 2.117 551 D HA -0.147 4.503 4.640 0.017 0.000 0.197 551 D C 2.242 178.547 176.300 0.007 0.000 0.987 551 D CA 1.771 55.771 54.000 -0.000 0.000 0.829 551 D CB -0.465 40.338 40.800 0.005 0.000 0.961 551 D HN 0.383 nan 8.370 nan 0.000 0.460 552 T N 0.236 114.792 114.554 0.003 0.000 2.759 552 T HA -0.168 4.192 4.350 0.017 0.000 0.269 552 T C 2.034 176.700 174.700 -0.056 0.000 1.042 552 T CA 1.295 63.401 62.100 0.010 0.000 1.140 552 T CB -0.407 68.457 68.868 -0.006 0.000 0.864 552 T HN 0.225 nan 8.240 nan 0.000 0.455 553 A N 1.987 124.765 122.820 -0.069 0.000 1.858 553 A HA -0.124 4.206 4.320 0.017 0.000 0.216 553 A C 2.294 179.834 177.584 -0.073 0.000 1.190 553 A CA 1.540 53.520 52.037 -0.096 0.000 0.617 553 A CB -0.475 18.479 19.000 -0.077 0.000 0.827 553 A HN 0.432 nan 8.150 nan 0.000 0.443 554 K N -0.328 120.053 120.400 -0.033 0.000 2.063 554 K HA -0.132 4.198 4.320 0.017 0.000 0.208 554 K C 2.316 178.927 176.600 0.018 0.000 1.048 554 K CA 1.158 57.439 56.287 -0.009 0.000 0.928 554 K CB -0.376 32.125 32.500 0.002 0.000 0.713 554 K HN 0.461 nan 8.250 nan 0.000 0.442 555 A N 1.610 124.457 122.820 0.045 0.000 1.883 555 A HA -0.188 4.142 4.320 0.017 0.000 0.217 555 A C 2.139 179.814 177.584 0.152 0.000 1.186 555 A CA 1.482 53.604 52.037 0.143 0.000 0.624 555 A CB -0.625 18.520 19.000 0.241 0.000 0.822 555 A HN 0.187 nan 8.150 nan 0.000 0.444 556 I N -0.427 120.076 120.570 -0.112 0.000 2.202 556 I HA -0.203 3.977 4.170 0.017 0.000 0.242 556 I C 2.331 178.417 176.117 -0.051 0.000 1.091 556 I CA 1.182 62.300 61.300 -0.303 0.000 1.368 556 I CB -0.429 37.237 38.000 -0.556 0.000 1.058 556 I HN 0.150 nan 8.210 nan 0.000 0.410 557 V N 0.690 120.569 119.914 -0.060 0.000 2.392 557 V HA -0.291 3.839 4.120 0.017 0.000 0.249 557 V C 2.474 178.568 176.094 0.001 0.000 1.059 557 V CA 2.070 64.347 62.300 -0.037 0.000 1.051 557 V CB -0.666 31.135 31.823 -0.036 0.000 0.658 557 V HN 0.406 nan 8.190 nan 0.000 0.455 558 E N -0.136 120.095 120.200 0.051 0.000 2.072 558 E HA -0.165 4.195 4.350 0.017 0.000 0.190 558 E C 1.865 178.537 176.600 0.120 0.000 0.982 558 E CA 1.064 57.508 56.400 0.073 0.000 0.803 558 E CB -0.410 29.344 29.700 0.090 0.000 0.755 558 E HN 0.506 nan 8.360 nan 0.000 0.453 559 F N 0.868 120.848 119.950 0.051 0.000 2.095 559 F HA -0.176 4.361 4.527 0.016 0.000 0.298 559 F C 1.729 177.551 175.800 0.037 0.000 1.104 559 F CA 1.572 59.626 58.000 0.089 0.000 1.232 559 F CB -0.565 38.575 39.000 0.233 0.000 0.987 559 F HN 0.051 nan 8.300 nan 0.000 0.475 560 L N 0.065 121.111 121.223 -0.294 0.000 2.056 560 L HA -0.207 4.143 4.340 0.017 0.000 0.207 560 L C 2.574 179.293 176.870 -0.251 0.000 1.078 560 L CA 1.701 56.296 54.840 -0.408 0.000 0.749 560 L CB -0.752 41.181 42.059 -0.210 0.000 0.901 560 L HN 0.085 nan 8.230 nan 0.000 0.433 561 K N -0.679 119.642 120.400 -0.132 0.000 2.211 561 K HA -0.197 4.133 4.320 0.017 0.000 0.204 561 K C 2.280 178.830 176.600 -0.083 0.000 1.047 561 K CA 1.055 57.292 56.287 -0.085 0.000 0.935 561 K CB 0.171 32.646 32.500 -0.042 0.000 0.728 561 K HN 0.250 nan 8.250 nan 0.000 0.452 562 Q N 0.314 120.058 119.800 -0.093 0.000 1.969 562 Q HA -0.073 4.277 4.340 0.017 0.000 0.198 562 Q C 1.330 177.272 176.000 -0.097 0.000 0.978 562 Q CA 1.528 57.292 55.803 -0.065 0.000 0.830 562 Q CB -0.387 28.342 28.738 -0.015 0.000 0.896 562 Q HN 0.347 nan 8.270 nan 0.000 0.431 563 N N 1.394 119.985 118.700 -0.181 0.000 2.501 563 N HA -0.012 4.738 4.740 0.017 0.000 0.195 563 N C -0.665 174.753 175.510 -0.153 0.000 1.213 563 N CA 0.079 53.028 53.050 -0.169 0.000 0.864 563 N CB 0.077 38.418 38.487 -0.244 0.000 0.999 563 N HN 0.203 nan 8.380 nan 0.000 0.454 564 E N -0.846 119.270 120.200 -0.141 0.000 2.294 564 E HA -0.297 4.063 4.350 0.017 0.000 0.228 564 E C 0.246 176.780 176.600 -0.110 0.000 1.253 564 E CA 0.319 56.656 56.400 -0.106 0.000 0.716 564 E CB -1.122 28.538 29.700 -0.067 0.000 1.184 564 E HN 0.588 nan 8.360 nan 0.000 0.374 565 A N 0.284 123.004 122.820 -0.165 0.000 2.235 565 A HA 0.372 4.702 4.320 0.017 0.000 0.208 565 A C 1.136 178.666 177.584 -0.089 0.000 1.172 565 A CA 1.230 53.185 52.037 -0.137 0.000 0.786 565 A CB 0.182 19.052 19.000 -0.216 0.000 0.804 565 A HN 0.839 nan 8.150 nan 0.000 0.479 566 G N -1.099 107.650 108.800 -0.085 0.000 2.462 566 G HA2 0.026 3.995 3.960 0.017 0.000 0.685 566 G HA3 0.026 3.995 3.960 0.017 0.000 0.685 566 G C -0.690 174.175 174.900 -0.057 0.000 1.295 566 G CA -0.730 44.338 45.100 -0.053 0.000 0.941 566 G HN 0.530 nan 8.290 nan 0.000 0.554 567 R N -1.041 119.438 120.500 -0.036 0.000 2.758 567 R HA 0.846 5.196 4.340 0.017 0.000 0.265 567 R C 0.092 176.379 176.300 -0.021 0.000 1.016 567 R CA -0.364 55.716 56.100 -0.034 0.000 1.040 567 R CB 2.026 32.311 30.300 -0.024 0.000 1.152 567 R HN 1.564 nan 8.270 nan 0.000 0.503 568 V N -2.727 117.171 119.914 -0.026 0.000 3.232 568 V HA 0.583 4.713 4.120 0.017 0.000 0.303 568 V C -0.900 175.183 176.094 -0.019 0.000 1.311 568 V CA -0.788 61.504 62.300 -0.014 0.000 1.061 568 V CB 2.304 34.108 31.823 -0.032 0.000 1.085 568 V HN 0.711 nan 8.190 nan 0.000 0.447 569 T N 3.038 117.589 114.554 -0.004 0.000 2.786 569 T HA 0.718 5.078 4.350 0.017 0.000 0.283 569 T C -0.393 174.292 174.700 -0.024 0.000 0.992 569 T CA -0.085 62.010 62.100 -0.008 0.000 0.954 569 T CB 0.857 69.735 68.868 0.016 0.000 0.934 569 T HN 0.652 nan 8.240 nan 0.000 0.440 570 I N 3.594 124.132 120.570 -0.053 0.000 2.392 570 I HA 0.420 4.600 4.170 0.017 0.000 0.295 570 I C -0.396 175.657 176.117 -0.107 0.000 0.985 570 I CA -0.870 60.380 61.300 -0.083 0.000 1.221 570 I CB 1.503 39.440 38.000 -0.106 0.000 1.366 570 I HN 0.350 nan 8.210 nan 0.000 0.467 571 L N 8.045 129.185 121.223 -0.138 0.000 2.356 571 L HA 0.389 4.739 4.340 0.017 0.000 0.264 571 L C -2.334 174.413 176.870 -0.205 0.000 1.029 571 L CA -1.739 52.957 54.840 -0.240 0.000 0.897 571 L CB 1.002 42.865 42.059 -0.327 0.000 1.256 571 L HN 0.278 nan 8.230 nan 0.000 0.444 572 P HA 0.115 nan 4.420 nan 0.000 0.282 572 P C 0.857 178.074 177.300 -0.139 0.000 1.262 572 P CA -0.313 62.710 63.100 -0.128 0.000 0.773 572 P CB 1.583 33.225 31.700 -0.097 0.000 0.879 573 L N 2.363 123.522 121.223 -0.107 0.000 2.265 573 L HA -0.143 4.207 4.340 0.017 0.000 0.215 573 L C 1.790 178.618 176.870 -0.071 0.000 1.117 573 L CA 1.502 56.285 54.840 -0.094 0.000 0.782 573 L CB -0.618 41.406 42.059 -0.059 0.000 0.914 573 L HN 0.460 nan 8.230 nan 0.000 0.441 574 D N -0.920 119.445 120.400 -0.058 0.000 2.325 574 D HA -0.051 4.599 4.640 0.017 0.000 0.225 574 D C 1.488 177.764 176.300 -0.041 0.000 1.096 574 D CA 0.195 54.171 54.000 -0.040 0.000 0.844 574 D CB 0.821 41.604 40.800 -0.029 0.000 0.925 574 D HN 0.280 nan 8.370 nan 0.000 0.513 575 L N 0.187 121.373 121.223 -0.062 0.000 2.860 575 L HA 0.258 4.607 4.340 0.017 0.000 0.251 575 L C 0.037 176.872 176.870 -0.057 0.000 1.041 575 L CA -0.048 54.761 54.840 -0.053 0.000 0.985 575 L CB 0.045 42.069 42.059 -0.058 0.000 1.656 575 L HN -0.036 nan 8.230 nan 0.000 0.526 576 I N 0.166 120.662 120.570 -0.122 0.000 2.813 576 I HA 0.271 4.451 4.170 0.017 0.000 0.287 576 I C 0.036 176.164 176.117 0.018 0.000 1.196 576 I CA -0.047 61.171 61.300 -0.138 0.000 1.421 576 I CB -0.153 37.530 38.000 -0.528 0.000 1.365 576 I HN 0.192 nan 8.210 nan 0.000 0.591 577 D N 3.374 123.872 120.400 0.164 0.000 2.277 577 D HA 0.503 5.153 4.640 0.017 0.000 0.249 577 D C 0.892 177.337 176.300 0.242 0.000 1.134 577 D CA -0.207 53.895 54.000 0.169 0.000 0.863 577 D CB 1.391 42.281 40.800 0.151 0.000 1.143 577 D HN 0.818 nan 8.370 nan 0.000 0.458 578 G N 2.073 110.980 108.800 0.179 0.000 3.159 578 G HA2 0.046 4.016 3.960 0.017 0.000 0.232 578 G HA3 0.046 4.016 3.960 0.017 0.000 0.232 578 G C 0.410 175.488 174.900 0.297 0.000 1.116 578 G CA 0.023 45.255 45.100 0.220 0.000 0.767 578 G HN 0.572 nan 8.290 nan 0.000 0.547 579 S N 0.611 116.429 115.700 0.197 0.000 2.568 579 S HA 0.554 5.033 4.470 0.017 0.000 0.282 579 S C -0.348 174.402 174.600 0.249 0.000 1.338 579 S CA -0.263 58.014 58.200 0.129 0.000 1.045 579 S CB 0.425 63.644 63.200 0.032 0.000 0.873 579 S HN 0.862 nan 8.310 nan 0.000 0.516 580 F N -0.710 119.262 119.950 0.037 0.000 2.688 580 F HA 0.703 5.239 4.527 0.014 0.000 0.308 580 F C -1.413 174.417 175.800 0.050 0.000 1.117 580 F CA -1.403 56.625 58.000 0.047 0.000 0.976 580 F CB 0.541 39.580 39.000 0.065 0.000 1.291 580 F HN 0.621 nan 8.300 nan 0.000 0.439 581 N N 0.991 119.775 118.700 0.141 0.000 2.272 581 N HA 0.711 5.461 4.740 0.017 0.000 0.305 581 N C -1.455 174.171 175.510 0.192 0.000 1.103 581 N CA -1.015 52.069 53.050 0.057 0.000 0.791 581 N CB 1.855 40.354 38.487 0.020 0.000 1.356 581 N HN 0.756 nan 8.380 nan 0.000 0.486 582 R N 0.222 120.798 120.500 0.125 0.000 2.540 582 R HA 0.634 4.984 4.340 0.017 0.000 0.287 582 R C -0.937 175.433 176.300 0.118 0.000 0.980 582 R CA -0.551 55.648 56.100 0.165 0.000 0.966 582 R CB 0.715 31.019 30.300 0.006 0.000 1.106 582 R HN 0.678 nan 8.270 nan 0.000 0.480 583 I N 0.323 120.980 120.570 0.144 0.000 2.530 583 I HA 0.319 4.499 4.170 0.017 0.000 0.297 583 I C 0.011 176.164 176.117 0.061 0.000 1.011 583 I CA -0.355 60.995 61.300 0.083 0.000 1.107 583 I CB 2.047 40.073 38.000 0.043 0.000 1.285 583 I HN 0.425 nan 8.210 nan 0.000 0.436 584 S N 3.274 119.008 115.700 0.057 0.000 2.548 584 S HA 0.495 4.975 4.470 0.017 0.000 0.277 584 S C 1.138 175.762 174.600 0.039 0.000 1.315 584 S CA 0.587 58.806 58.200 0.033 0.000 1.050 584 S CB 0.163 63.381 63.200 0.029 0.000 0.918 584 S HN 1.225 nan 8.310 nan 0.000 0.497 585 G N 4.098 112.894 108.800 -0.006 0.000 2.225 585 G HA2 -0.227 3.743 3.960 0.017 0.000 0.254 585 G HA3 -0.227 3.743 3.960 0.017 0.000 0.254 585 G C 0.789 175.646 174.900 -0.072 0.000 0.988 585 G CA 0.360 45.453 45.100 -0.012 0.000 0.625 585 G HN 0.671 nan 8.290 nan 0.000 0.527 586 L N 1.203 122.342 121.223 -0.140 0.000 2.042 586 L HA -0.125 4.225 4.340 0.017 0.000 0.210 586 L C 3.088 179.531 176.870 -0.712 0.000 1.076 586 L CA 2.518 57.158 54.840 -0.333 0.000 0.749 586 L CB -0.322 41.529 42.059 -0.346 0.000 0.893 586 L HN 0.650 nan 8.230 nan 0.000 0.432 587 E N -0.575 119.109 120.200 -0.861 0.000 2.331 587 E HA -0.218 4.142 4.350 0.017 0.000 0.199 587 E C 0.706 177.042 176.600 -0.440 0.000 1.008 587 E CA 0.933 56.642 56.400 -1.151 0.000 0.843 587 E CB -0.601 28.809 29.700 -0.483 0.000 0.761 587 E HN 0.549 nan 8.360 nan 0.000 0.507 588 N N 1.090 119.646 118.700 -0.239 0.000 2.295 588 N HA 0.068 4.818 4.740 0.017 0.000 0.221 588 N C -0.319 175.182 175.510 -0.015 0.000 1.129 588 N CA 0.042 53.049 53.050 -0.072 0.000 0.836 588 N CB 0.569 39.034 38.487 -0.036 0.000 1.040 588 N HN 0.210 nan 8.380 nan 0.000 0.494 589 E N 0.648 120.836 120.200 -0.020 0.000 2.248 589 E HA 0.236 4.595 4.350 0.017 0.000 0.272 589 E C -0.083 176.588 176.600 0.118 0.000 1.008 589 E CA -0.692 55.752 56.400 0.074 0.000 0.856 589 E CB 0.785 30.546 29.700 0.100 0.000 1.120 589 E HN -0.144 nan 8.360 nan 0.000 0.397 590 R N 2.063 122.627 120.500 0.106 0.000 2.513 590 R HA 0.115 4.465 4.340 0.017 0.000 0.333 590 R C 0.651 177.013 176.300 0.104 0.000 0.925 590 R CA 1.113 57.269 56.100 0.094 0.000 1.072 590 R CB -0.803 29.541 30.300 0.073 0.000 0.914 590 R HN 0.873 nan 8.270 nan 0.000 0.408 591 G N 3.004 111.865 108.800 0.101 0.000 2.143 591 G HA2 -0.325 3.645 3.960 0.017 0.000 0.249 591 G HA3 -0.325 3.645 3.960 0.017 0.000 0.249 591 G C 0.247 175.204 174.900 0.094 0.000 0.981 591 G CA 0.093 45.241 45.100 0.080 0.000 0.665 591 G HN 0.583 nan 8.290 nan 0.000 0.528 592 F N 0.071 120.017 119.950 -0.005 0.000 2.640 592 F HA 0.373 4.908 4.527 0.013 0.000 0.329 592 F C 1.332 177.124 175.800 -0.014 0.000 1.224 592 F CA 1.522 59.506 58.000 -0.026 0.000 1.373 592 F CB 0.928 39.915 39.000 -0.022 0.000 1.129 592 F HN 0.146 nan 8.300 nan 0.000 0.610 593 V N 1.731 121.081 119.914 -0.941 0.000 3.869 593 V HA 0.372 4.502 4.120 0.017 0.000 0.310 593 V C 0.066 175.796 176.094 -0.608 0.000 1.641 593 V CA 0.124 62.120 62.300 -0.506 0.000 1.269 593 V CB -0.299 31.349 31.823 -0.292 0.000 0.997 593 V HN 1.423 nan 8.190 nan 0.000 0.435 594 G N -0.101 107.927 108.800 -1.286 0.000 2.570 594 G HA2 -0.046 3.923 3.960 0.017 0.000 0.686 594 G HA3 -0.046 3.923 3.960 0.017 0.000 0.686 594 G C -1.047 173.632 174.900 -0.369 0.000 1.257 594 G CA -0.871 43.980 45.100 -0.415 0.000 0.846 594 G HN 0.070 nan 8.290 nan 0.000 0.627 595 Y N 0.745 121.011 120.300 -0.055 0.000 2.319 595 Y HA 0.481 5.038 4.550 0.012 0.000 0.328 595 Y C 1.833 177.657 175.900 -0.128 0.000 1.133 595 Y CA 0.716 58.798 58.100 -0.030 0.000 1.265 595 Y CB 1.484 39.976 38.460 0.054 0.000 1.218 595 Y HN 0.963 nan 8.280 nan 0.000 0.508 596 A N 2.535 125.349 122.820 -0.010 0.000 1.933 596 A HA -0.167 4.163 4.320 0.017 0.000 0.218 596 A C 2.248 179.706 177.584 -0.211 0.000 1.175 596 A CA 1.848 53.824 52.037 -0.101 0.000 0.628 596 A CB -0.994 18.038 19.000 0.053 0.000 0.814 596 A HN 0.738 nan 8.150 nan 0.000 0.444 597 V N 0.749 120.626 119.914 -0.062 0.000 2.469 597 V HA -0.226 3.904 4.120 0.017 0.000 0.251 597 V C 1.366 177.357 176.094 -0.171 0.000 1.064 597 V CA 2.660 64.890 62.300 -0.117 0.000 1.066 597 V CB -0.748 31.033 31.823 -0.070 0.000 0.667 597 V HN 0.559 nan 8.190 nan 0.000 0.461 598 D N -0.092 120.228 120.400 -0.132 0.000 2.392 598 D HA -0.013 4.637 4.640 0.017 0.000 0.228 598 D C 1.043 177.176 176.300 -0.278 0.000 1.003 598 D CA 0.669 54.577 54.000 -0.153 0.000 0.917 598 D CB 0.148 40.898 40.800 -0.082 0.000 0.890 598 D HN 0.432 nan 8.370 nan 0.000 0.532 599 L N -0.360 120.622 121.223 -0.402 0.000 2.910 599 L HA 0.213 4.563 4.340 0.017 0.000 0.252 599 L C -0.091 176.502 176.870 -0.461 0.000 1.195 599 L CA -0.086 54.445 54.840 -0.515 0.000 1.003 599 L CB 0.889 42.526 42.059 -0.704 0.000 1.328 599 L HN -0.298 nan 8.230 nan 0.000 0.540 600 V N -1.363 118.297 119.914 -0.422 0.000 3.114 600 V HA 0.594 4.724 4.120 0.017 0.000 0.308 600 V C -0.532 175.338 176.094 -0.373 0.000 1.168 600 V CA -0.995 61.023 62.300 -0.471 0.000 1.015 600 V CB 3.144 34.584 31.823 -0.638 0.000 1.050 600 V HN -0.134 nan 8.190 nan 0.000 0.433 601 K N 1.503 121.614 120.400 -0.481 0.000 2.375 601 K HA 0.732 5.062 4.320 0.017 0.000 0.249 601 K C -1.728 174.556 176.600 -0.527 0.000 0.942 601 K CA -0.325 55.769 56.287 -0.322 0.000 0.806 601 K CB 2.410 34.792 32.500 -0.198 0.000 1.227 601 K HN 0.522 nan 8.250 nan 0.000 0.430 602 F N 1.750 121.707 119.950 0.013 0.000 2.578 602 F HA 0.297 4.836 4.527 0.019 0.000 0.311 602 F C -1.491 174.330 175.800 0.034 0.000 1.094 602 F CA -1.740 56.284 58.000 0.041 0.000 0.923 602 F CB 1.966 41.005 39.000 0.066 0.000 1.230 602 F HN 0.299 nan 8.300 nan 0.000 0.450 603 P HA -0.015 nan 4.420 nan 0.000 0.246 603 P C 0.763 178.140 177.300 0.127 0.000 1.675 603 P CA 0.947 64.133 63.100 0.144 0.000 0.908 603 P CB -0.145 31.627 31.700 0.120 0.000 1.890 604 S N 1.090 116.871 115.700 0.134 0.000 2.061 604 S HA -0.357 4.123 4.470 0.017 0.000 0.242 604 S C 1.387 176.031 174.600 0.073 0.000 1.092 604 S CA 2.063 60.320 58.200 0.095 0.000 1.865 604 S CB -2.451 60.791 63.200 0.069 0.000 2.426 604 S HN 0.492 nan 8.310 nan 0.000 0.564 605 D N 2.290 122.730 120.400 0.067 0.000 2.392 605 D HA 0.019 4.669 4.640 0.017 0.000 0.228 605 D C 1.290 177.616 176.300 0.042 0.000 1.003 605 D CA 0.997 55.026 54.000 0.048 0.000 0.917 605 D CB -0.365 40.462 40.800 0.045 0.000 0.890 605 D HN 0.712 nan 8.370 nan 0.000 0.532 606 L N -0.170 121.086 121.223 0.055 0.000 3.184 606 L HA 0.181 4.531 4.340 0.017 0.000 0.283 606 L C 1.928 178.741 176.870 -0.094 0.000 1.218 606 L CA -0.251 54.595 54.840 0.009 0.000 1.028 606 L CB 0.398 42.517 42.059 0.099 0.000 1.400 606 L HN -0.087 nan 8.230 nan 0.000 0.591 607 E N 1.004 121.190 120.200 -0.022 0.000 2.114 607 E HA -0.234 4.125 4.350 0.017 0.000 0.199 607 E C 2.020 178.565 176.600 -0.091 0.000 1.008 607 E CA 2.257 58.639 56.400 -0.031 0.000 0.810 607 E CB 0.220 29.948 29.700 0.046 0.000 0.739 607 E HN 0.442 nan 8.360 nan 0.000 0.456 608 V N -0.229 119.652 119.914 -0.055 0.000 2.261 608 V HA -0.251 3.879 4.120 0.017 0.000 0.246 608 V C 2.437 178.480 176.094 -0.086 0.000 1.047 608 V CA 1.649 63.935 62.300 -0.023 0.000 1.015 608 V CB -1.095 30.723 31.823 -0.008 0.000 0.642 608 V HN 0.263 nan 8.190 nan 0.000 0.446 609 L N 2.474 123.587 121.223 -0.183 0.000 2.151 609 L HA -0.118 4.232 4.340 0.017 0.000 0.215 609 L C 2.309 178.957 176.870 -0.370 0.000 1.084 609 L CA 2.372 57.072 54.840 -0.233 0.000 0.764 609 L CB -1.383 40.512 42.059 -0.272 0.000 0.891 609 L HN 0.421 nan 8.230 nan 0.000 0.435 610 G N -1.628 106.764 108.800 -0.680 0.000 2.404 610 G HA2 -0.144 3.826 3.960 0.017 0.000 0.214 610 G HA3 -0.144 3.826 3.960 0.017 0.000 0.214 610 G C 1.513 176.342 174.900 -0.118 0.000 1.189 610 G CA 0.454 45.198 45.100 -0.595 0.000 0.789 610 G HN 0.572 nan 8.290 nan 0.000 0.533 611 G N 0.202 108.939 108.800 -0.105 0.000 2.448 611 G HA2 -0.155 3.815 3.960 0.017 0.000 0.219 611 G HA3 -0.155 3.815 3.960 0.017 0.000 0.219 611 G C 1.584 176.504 174.900 0.034 0.000 1.127 611 G CA 0.889 45.952 45.100 -0.062 0.000 0.766 611 G HN 0.388 nan 8.290 nan 0.000 0.552 612 F N 0.832 120.726 119.950 -0.093 0.000 2.128 612 F HA 0.168 4.704 4.527 0.016 0.000 0.295 612 F C 2.291 177.985 175.800 -0.176 0.000 1.100 612 F CA 1.033 58.976 58.000 -0.095 0.000 1.260 612 F CB -0.042 38.897 39.000 -0.101 0.000 1.009 612 F HN 0.033 nan 8.300 nan 0.000 0.476 613 L N -1.382 119.687 121.223 -0.256 0.000 2.131 613 L HA 0.003 4.353 4.340 0.017 0.000 0.206 613 L C 0.292 176.585 176.870 -0.961 0.000 1.087 613 L CA 0.548 54.978 54.840 -0.684 0.000 0.767 613 L CB -0.324 41.261 42.059 -0.790 0.000 0.917 613 L HN 0.110 nan 8.230 nan 0.000 0.441 614 F N -2.489 117.429 119.950 -0.054 0.000 3.342 614 F HA 0.586 5.124 4.527 0.017 0.000 0.323 614 F C 1.524 177.243 175.800 -0.134 0.000 1.398 614 F CA -0.123 57.841 58.000 -0.060 0.000 1.025 614 F CB -0.395 38.605 39.000 0.000 0.000 1.638 614 F HN -0.176 nan 8.300 nan 0.000 0.473 615 G N 0.322 109.177 108.800 0.092 0.000 2.412 615 G HA2 -0.393 3.576 3.960 0.017 0.000 0.252 615 G HA3 -0.393 3.576 3.960 0.017 0.000 0.252 615 G C 0.626 175.602 174.900 0.127 0.000 1.038 615 G CA 1.009 45.999 45.100 -0.183 0.000 0.628 615 G HN 0.676 nan 8.290 nan 0.000 0.531 616 N N -0.028 118.745 118.700 0.121 0.000 2.184 616 N HA 0.293 5.043 4.740 0.017 0.000 0.206 616 N C 0.180 175.735 175.510 0.074 0.000 1.151 616 N CA 0.412 53.547 53.050 0.141 0.000 0.878 616 N CB 0.362 38.902 38.487 0.089 0.000 1.014 616 N HN 0.393 nan 8.380 nan 0.000 0.512 617 S N 0.181 115.927 115.700 0.076 0.000 2.608 617 S HA 0.574 5.054 4.470 0.017 0.000 0.291 617 S C -0.388 174.193 174.600 -0.031 0.000 1.146 617 S CA -0.578 57.642 58.200 0.034 0.000 1.043 617 S CB 2.741 65.997 63.200 0.093 0.000 1.037 617 S HN -0.133 nan 8.310 nan 0.000 0.520 618 V N 1.671 121.520 119.914 -0.107 0.000 2.971 618 V HA 0.471 4.601 4.120 0.017 0.000 0.309 618 V C -0.817 175.143 176.094 -0.223 0.000 1.130 618 V CA -0.724 61.426 62.300 -0.250 0.000 0.964 618 V CB 2.254 33.910 31.823 -0.279 0.000 1.029 618 V HN 0.705 nan 8.190 nan 0.000 0.427 619 V N 4.339 124.056 119.914 -0.328 0.000 2.483 619 V HA 0.730 4.860 4.120 0.017 0.000 0.295 619 V C 0.007 175.905 176.094 -0.327 0.000 1.035 619 V CA -0.265 61.883 62.300 -0.255 0.000 0.896 619 V CB 1.755 33.453 31.823 -0.208 0.000 0.986 619 V HN 0.804 nan 8.190 nan 0.000 0.447 620 V N 1.828 121.630 119.914 -0.186 0.000 3.145 620 V HA 0.614 4.744 4.120 0.017 0.000 0.311 620 V C 0.658 176.704 176.094 -0.079 0.000 1.238 620 V CA -0.467 61.747 62.300 -0.143 0.000 1.066 620 V CB 1.764 33.545 31.823 -0.069 0.000 1.144 620 V HN 0.688 nan 8.190 nan 0.000 0.465 621 E N 0.610 120.785 120.200 -0.041 0.000 2.024 621 E HA 0.104 4.464 4.350 0.017 0.000 0.190 621 E C 0.705 177.298 176.600 -0.011 0.000 0.974 621 E CA 1.481 57.869 56.400 -0.020 0.000 0.810 621 E CB -0.001 29.697 29.700 -0.003 0.000 0.775 621 E HN 0.952 nan 8.360 nan 0.000 0.453 622 T N -1.576 112.976 114.554 -0.003 0.000 2.924 622 T HA 0.221 4.581 4.350 0.017 0.000 0.291 622 T C 0.741 175.442 174.700 0.003 0.000 1.045 622 T CA -0.832 61.269 62.100 0.001 0.000 1.015 622 T CB 1.821 70.693 68.868 0.006 0.000 1.103 622 T HN 0.025 nan 8.240 nan 0.000 0.496 623 L N 1.158 122.383 121.223 0.003 0.000 2.187 623 L HA 0.035 4.385 4.340 0.017 0.000 0.213 623 L C 1.442 178.319 176.870 0.010 0.000 1.100 623 L CA 2.036 56.879 54.840 0.005 0.000 0.765 623 L CB -1.285 40.777 42.059 0.004 0.000 0.904 623 L HN 0.806 nan 8.230 nan 0.000 0.437 624 D N -0.573 119.835 120.400 0.013 0.000 2.123 624 D HA -0.151 4.499 4.640 0.017 0.000 0.200 624 D C 1.710 178.025 176.300 0.024 0.000 0.976 624 D CA 1.312 55.322 54.000 0.017 0.000 0.831 624 D CB -0.163 40.647 40.800 0.017 0.000 0.974 624 D HN 0.370 nan 8.370 nan 0.000 0.469 625 D N 0.650 121.065 120.400 0.025 0.000 2.104 625 D HA -0.140 4.510 4.640 0.017 0.000 0.194 625 D C 2.110 178.433 176.300 0.038 0.000 0.994 625 D CA 1.352 55.374 54.000 0.036 0.000 0.830 625 D CB -0.503 40.316 40.800 0.032 0.000 0.959 625 D HN 0.181 nan 8.370 nan 0.000 0.452 626 A N 1.007 123.841 122.820 0.023 0.000 1.851 626 A HA -0.196 4.134 4.320 0.017 0.000 0.216 626 A C 2.431 180.033 177.584 0.031 0.000 1.195 626 A CA 1.418 53.467 52.037 0.019 0.000 0.622 626 A CB -0.967 18.036 19.000 0.006 0.000 0.831 626 A HN 0.217 nan 8.150 nan 0.000 0.444 627 I N -0.957 119.629 120.570 0.027 0.000 2.208 627 I HA -0.296 3.884 4.170 0.017 0.000 0.245 627 I C 2.720 178.862 176.117 0.042 0.000 1.097 627 I CA 1.866 63.184 61.300 0.030 0.000 1.363 627 I CB -0.381 37.633 38.000 0.022 0.000 1.051 627 I HN 0.393 nan 8.210 nan 0.000 0.413 628 R N 1.033 121.561 120.500 0.046 0.000 2.082 628 R HA -0.242 4.108 4.340 0.017 0.000 0.234 628 R C 2.466 178.820 176.300 0.089 0.000 1.136 628 R CA 2.179 58.313 56.100 0.057 0.000 0.935 628 R CB -0.371 29.963 30.300 0.056 0.000 0.842 628 R HN 0.254 nan 8.270 nan 0.000 0.430 629 M N 0.886 120.553 119.600 0.111 0.000 2.088 629 M HA -0.268 4.222 4.480 0.017 0.000 0.256 629 M C 2.186 178.599 176.300 0.189 0.000 1.071 629 M CA 2.290 57.697 55.300 0.178 0.000 1.097 629 M CB -0.188 32.480 32.600 0.113 0.000 1.315 629 M HN 0.008 nan 8.290 nan 0.000 0.406 630 K N 0.162 120.626 120.400 0.107 0.000 2.211 630 K HA -0.161 4.169 4.320 0.017 0.000 0.204 630 K C 1.661 178.316 176.600 0.091 0.000 1.047 630 K CA 1.634 57.975 56.287 0.090 0.000 0.935 630 K CB -0.023 32.507 32.500 0.050 0.000 0.728 630 K HN 0.411 nan 8.250 nan 0.000 0.452 631 K N -0.199 120.248 120.400 0.079 0.000 2.137 631 K HA -0.045 4.285 4.320 0.017 0.000 0.202 631 K C 1.974 178.598 176.600 0.040 0.000 1.052 631 K CA 0.842 57.160 56.287 0.051 0.000 0.961 631 K CB 0.021 32.540 32.500 0.033 0.000 0.741 631 K HN 0.085 nan 8.250 nan 0.000 0.452 632 K N 0.316 120.748 120.400 0.054 0.000 1.984 632 K HA -0.152 4.178 4.320 0.017 0.000 0.209 632 K C 1.717 178.237 176.600 -0.132 0.000 1.046 632 K CA 1.600 57.852 56.287 -0.058 0.000 0.934 632 K CB -0.095 32.353 32.500 -0.086 0.000 0.717 632 K HN 0.068 nan 8.250 nan 0.000 0.438 633 Y N 0.131 120.440 120.300 0.015 0.000 2.475 633 Y HA 0.090 4.645 4.550 0.008 0.000 0.289 633 Y C 0.584 176.493 175.900 0.015 0.000 1.121 633 Y CA 0.330 58.440 58.100 0.016 0.000 1.257 633 Y CB -0.005 38.468 38.460 0.022 0.000 1.026 633 Y HN 0.103 nan 8.280 nan 0.000 0.555 634 R N 1.236 121.827 120.500 0.153 0.000 3.034 634 R HA -0.197 4.153 4.340 0.017 0.000 0.237 634 R C -1.002 175.349 176.300 0.086 0.000 0.861 634 R CA 0.229 56.383 56.100 0.090 0.000 0.588 634 R CB -1.910 28.419 30.300 0.048 0.000 1.035 634 R HN 0.441 nan 8.270 nan 0.000 0.488 635 L N -0.526 120.759 121.223 0.104 0.000 2.849 635 L HA 0.362 4.712 4.340 0.017 0.000 0.230 635 L C 1.191 178.092 176.870 0.051 0.000 1.589 635 L CA -0.205 54.682 54.840 0.079 0.000 1.664 635 L CB 0.478 42.595 42.059 0.096 0.000 2.392 635 L HN 0.500 nan 8.230 nan 0.000 0.586 636 N N -0.995 117.729 118.700 0.041 0.000 2.610 636 N HA 0.091 4.841 4.740 0.017 0.000 0.309 636 N C -0.646 174.874 175.510 0.016 0.000 1.536 636 N CA -0.420 52.644 53.050 0.023 0.000 0.954 636 N CB 0.371 38.869 38.487 0.018 0.000 1.310 636 N HN 0.543 nan 8.380 nan 0.000 0.502 637 T N -1.207 113.358 114.554 0.017 0.000 2.837 637 T HA 0.335 4.695 4.350 0.017 0.000 0.285 637 T C 0.277 174.971 174.700 -0.010 0.000 0.984 637 T CA -0.938 61.165 62.100 0.005 0.000 1.049 637 T CB 1.527 70.390 68.868 -0.008 0.000 0.947 637 T HN 0.126 nan 8.240 nan 0.000 0.472 638 R N 2.545 123.034 120.500 -0.018 0.000 2.539 638 R HA 0.551 4.901 4.340 0.017 0.000 0.275 638 R C -0.306 175.978 176.300 -0.027 0.000 1.077 638 R CA -0.455 55.630 56.100 -0.025 0.000 1.097 638 R CB 0.670 30.950 30.300 -0.034 0.000 1.018 638 R HN 0.697 nan 8.270 nan 0.000 0.483 639 I N 0.897 121.451 120.570 -0.025 0.000 2.569 639 I HA 0.376 4.555 4.170 0.017 0.000 0.290 639 I C -0.619 175.482 176.117 -0.027 0.000 1.088 639 I CA -0.828 60.450 61.300 -0.036 0.000 1.047 639 I CB 2.238 40.219 38.000 -0.030 0.000 1.237 639 I HN 0.582 nan 8.210 nan 0.000 0.421 640 A N 3.720 126.519 122.820 -0.036 0.000 2.355 640 A HA 0.806 5.136 4.320 0.017 0.000 0.317 640 A C -0.047 177.517 177.584 -0.032 0.000 1.094 640 A CA -0.543 51.482 52.037 -0.020 0.000 0.764 640 A CB 1.332 20.333 19.000 0.001 0.000 1.230 640 A HN 0.728 nan 8.150 nan 0.000 0.448 641 T N 0.008 114.551 114.554 -0.017 0.000 2.847 641 T HA 0.483 4.843 4.350 0.017 0.000 0.279 641 T C 1.021 175.715 174.700 -0.010 0.000 0.984 641 T CA -0.540 61.549 62.100 -0.018 0.000 0.988 641 T CB 0.436 69.299 68.868 -0.009 0.000 1.040 641 T HN 0.369 nan 8.240 nan 0.000 0.528 642 L N -0.021 121.196 121.223 -0.010 0.000 2.291 642 L HA 0.065 4.415 4.340 0.017 0.000 0.214 642 L C 1.983 178.856 176.870 0.005 0.000 1.120 642 L CA 1.052 55.892 54.840 -0.000 0.000 0.799 642 L CB -0.461 41.594 42.059 -0.005 0.000 0.925 642 L HN 0.706 nan 8.230 nan 0.000 0.446 643 D N -0.446 119.955 120.400 0.002 0.000 2.317 643 D HA 0.033 4.683 4.640 0.017 0.000 0.211 643 D C 1.557 177.861 176.300 0.007 0.000 0.966 643 D CA 1.225 55.227 54.000 0.003 0.000 0.876 643 D CB 0.393 41.194 40.800 0.002 0.000 0.927 643 D HN 0.340 nan 8.370 nan 0.000 0.519 644 G N -0.085 108.721 108.800 0.009 0.000 2.205 644 G HA2 -0.209 3.761 3.960 0.017 0.000 0.180 644 G HA3 -0.209 3.761 3.960 0.017 0.000 0.180 644 G C 0.123 175.028 174.900 0.009 0.000 1.004 644 G CA -0.441 44.667 45.100 0.013 0.000 0.670 644 G HN 0.212 nan 8.290 nan 0.000 0.496 645 E N -0.455 119.748 120.200 0.004 0.000 2.391 645 E HA 0.726 5.086 4.350 0.017 0.000 0.255 645 E C -0.041 176.559 176.600 0.001 0.000 1.187 645 E CA 0.061 56.463 56.400 0.002 0.000 0.941 645 E CB 0.850 30.550 29.700 0.001 0.000 1.010 645 E HN 0.228 nan 8.360 nan 0.000 0.458 646 L N 1.124 122.347 121.223 -0.001 0.000 2.482 646 L HA 0.436 4.785 4.340 0.017 0.000 0.263 646 L C -1.433 175.434 176.870 -0.005 0.000 0.957 646 L CA -0.331 54.507 54.840 -0.003 0.000 0.836 646 L CB 1.712 43.769 42.059 -0.003 0.000 1.324 646 L HN 0.390 nan 8.230 nan 0.000 0.406 647 I N 1.450 122.016 120.570 -0.007 0.000 2.410 647 I HA 0.447 4.626 4.170 0.017 0.000 0.286 647 I C 0.349 176.461 176.117 -0.009 0.000 1.009 647 I CA -0.267 61.030 61.300 -0.005 0.000 1.111 647 I CB 1.857 39.857 38.000 0.001 0.000 1.262 647 I HN 0.616 nan 8.210 nan 0.000 0.443 648 S N 3.601 119.295 115.700 -0.011 0.000 2.589 648 S HA 0.268 4.748 4.470 0.017 0.000 0.265 648 S C 1.535 176.128 174.600 -0.012 0.000 1.342 648 S CA -0.030 58.160 58.200 -0.018 0.000 1.005 648 S CB 0.934 64.123 63.200 -0.018 0.000 0.909 648 S HN 0.860 nan 8.310 nan 0.000 0.555 649 G N 0.770 109.559 108.800 -0.018 0.000 2.469 649 G HA2 -0.226 3.744 3.960 0.017 0.000 0.220 649 G HA3 -0.226 3.744 3.960 0.017 0.000 0.220 649 G C 1.484 176.385 174.900 0.002 0.000 1.136 649 G CA 0.540 45.636 45.100 -0.008 0.000 0.759 649 G HN 0.772 nan 8.290 nan 0.000 0.562 650 R N -0.479 120.021 120.500 -0.001 0.000 2.297 650 R HA 0.262 4.612 4.340 0.017 0.000 0.197 650 R C 1.709 178.013 176.300 0.007 0.000 0.943 650 R CA 0.566 56.668 56.100 0.005 0.000 1.038 650 R CB 0.256 30.557 30.300 0.002 0.000 0.957 650 R HN 0.446 nan 8.270 nan 0.000 0.484 651 G N -0.641 108.162 108.800 0.005 0.000 2.227 651 G HA2 -0.193 3.777 3.960 0.017 0.000 0.168 651 G HA3 -0.193 3.777 3.960 0.017 0.000 0.168 651 G C 0.021 174.923 174.900 0.004 0.000 1.006 651 G CA -0.241 44.863 45.100 0.007 0.000 0.684 651 G HN 0.389 nan 8.290 nan 0.000 0.489 652 A N 0.622 123.442 122.820 -0.000 0.000 2.450 652 A HA 0.671 5.001 4.320 0.017 0.000 0.255 652 A C 0.354 177.936 177.584 -0.002 0.000 1.096 652 A CA 0.230 52.266 52.037 -0.002 0.000 0.778 652 A CB 0.100 19.098 19.000 -0.005 0.000 1.031 652 A HN 0.699 nan 8.150 nan 0.000 0.494 653 I N 2.721 123.290 120.570 -0.001 0.000 2.330 653 I HA 0.259 4.439 4.170 0.017 0.000 0.289 653 I C -0.031 176.085 176.117 -0.002 0.000 1.001 653 I CA -0.021 61.279 61.300 -0.001 0.000 1.193 653 I CB 1.716 39.717 38.000 0.001 0.000 1.345 653 I HN 0.541 nan 8.210 nan 0.000 0.461 654 T N 4.650 119.202 114.554 -0.004 0.000 2.797 654 T HA 0.748 5.108 4.350 0.017 0.000 0.279 654 T C 0.188 174.887 174.700 -0.003 0.000 0.991 654 T CA -0.613 61.484 62.100 -0.004 0.000 0.979 654 T CB 1.885 70.749 68.868 -0.007 0.000 0.943 654 T HN 0.888 nan 8.240 nan 0.000 0.444 655 G N 0.247 109.046 108.800 -0.003 0.000 2.619 655 G HA2 0.769 4.739 3.960 0.017 0.000 0.305 655 G HA3 0.769 4.739 3.960 0.017 0.000 0.305 655 G C -0.392 174.507 174.900 -0.002 0.000 1.330 655 G CA -0.013 45.086 45.100 -0.001 0.000 0.789 655 G HN 1.139 nan 8.290 nan 0.000 0.487 656 G N -1.311 107.488 108.800 -0.001 0.000 2.570 656 G HA2 0.454 4.424 3.960 0.017 0.000 0.686 656 G HA3 0.454 4.424 3.960 0.017 0.000 0.686 656 G C -0.776 174.123 174.900 -0.002 0.000 1.257 656 G CA 0.211 45.310 45.100 -0.002 0.000 0.846 656 G HN 1.013 nan 8.290 nan 0.000 0.627 657 R N 0.041 120.540 120.500 -0.002 0.000 2.912 657 R HA 0.826 5.176 4.340 0.017 0.000 0.262 657 R C 0.334 176.632 176.300 -0.004 0.000 1.057 657 R CA 0.002 56.101 56.100 -0.002 0.000 0.981 657 R CB 1.418 31.717 30.300 -0.001 0.000 1.201 657 R HN 0.990 nan 8.270 nan 0.000 0.484 658 E N -0.172 120.025 120.200 -0.004 0.000 2.368 658 E HA 0.285 4.644 4.350 0.017 0.000 0.257 658 E C -0.606 175.992 176.600 -0.004 0.000 1.022 658 E CA -0.771 55.626 56.400 -0.005 0.000 0.886 658 E CB 0.871 30.566 29.700 -0.008 0.000 1.740 658 E HN 0.443 nan 8.360 nan 0.000 0.456 659 E N -0.075 120.123 120.200 -0.004 0.000 2.206 659 E HA 0.105 4.465 4.350 0.017 0.000 0.195 659 E C 1.773 178.371 176.600 -0.003 0.000 0.935 659 E CA 0.455 56.853 56.400 -0.003 0.000 0.875 659 E CB -0.012 29.687 29.700 -0.002 0.000 0.841 659 E HN 0.451 nan 8.360 nan 0.000 0.477 660 R N 1.339 121.835 120.500 -0.007 0.000 2.355 660 R HA -0.199 4.151 4.340 0.017 0.000 0.219 660 R C 0.918 177.212 176.300 -0.009 0.000 1.107 660 R CA 1.384 57.478 56.100 -0.009 0.000 1.021 660 R CB -0.218 30.072 30.300 -0.016 0.000 0.852 660 R HN 0.243 nan 8.270 nan 0.000 0.475 661 S N -2.215 113.481 115.700 -0.006 0.000 1.891 661 S HA -0.333 4.147 4.470 0.017 0.000 0.224 661 S C 0.607 175.202 174.600 -0.008 0.000 0.993 661 S CA 1.641 59.840 58.200 -0.002 0.000 1.595 661 S CB -1.922 61.281 63.200 0.005 0.000 2.103 661 S HN 0.589 nan 8.310 nan 0.000 0.555 662 S N 1.847 117.535 115.700 -0.020 0.000 3.524 662 S HA -0.147 4.333 4.470 0.017 0.000 0.377 662 S C -0.340 174.240 174.600 -0.033 0.000 0.949 662 S CA 0.887 59.065 58.200 -0.038 0.000 1.264 662 S CB -1.842 61.334 63.200 -0.040 0.000 0.918 662 S HN 1.059 nan 8.310 nan 0.000 0.517 663 N N 1.217 119.905 118.700 -0.019 0.000 2.699 663 N HA 0.328 5.078 4.740 0.017 0.000 0.232 663 N C 1.099 176.591 175.510 -0.030 0.000 1.027 663 N CA -0.332 52.722 53.050 0.006 0.000 0.920 663 N CB 0.797 39.314 38.487 0.050 0.000 1.148 663 N HN 0.092 nan 8.380 nan 0.000 0.509 664 V N 2.772 122.606 119.914 -0.133 0.000 2.277 664 V HA -0.325 3.805 4.120 0.017 0.000 0.255 664 V C 1.382 177.353 176.094 -0.206 0.000 1.074 664 V CA 1.905 64.046 62.300 -0.264 0.000 1.058 664 V CB -0.797 30.733 31.823 -0.489 0.000 0.656 664 V HN 0.544 nan 8.190 nan 0.000 0.449 665 F N 0.069 120.030 119.950 0.018 0.000 2.802 665 F HA 0.088 4.624 4.527 0.015 0.000 0.300 665 F C 2.037 177.830 175.800 -0.012 0.000 1.168 665 F CA 0.720 58.725 58.000 0.010 0.000 1.433 665 F CB -0.687 38.316 39.000 0.004 0.000 1.115 665 F HN 0.223 nan 8.300 nan 0.000 0.582 666 E N 1.281 121.564 120.200 0.139 0.000 2.013 666 E HA -0.278 4.082 4.350 0.017 0.000 0.202 666 E C 2.533 179.164 176.600 0.051 0.000 1.018 666 E CA 1.676 58.122 56.400 0.076 0.000 0.834 666 E CB -0.158 29.569 29.700 0.045 0.000 0.770 666 E HN 0.229 nan 8.360 nan 0.000 0.459 667 R N 0.134 120.661 120.500 0.045 0.000 2.140 667 R HA -0.250 4.099 4.340 0.017 0.000 0.250 667 R C 2.430 178.746 176.300 0.028 0.000 1.150 667 R CA 2.115 58.235 56.100 0.034 0.000 0.966 667 R CB -0.140 30.182 30.300 0.037 0.000 0.869 667 R HN 0.157 nan 8.270 nan 0.000 0.445 668 R N -0.349 120.181 120.500 0.050 0.000 2.062 668 R HA -0.020 4.330 4.340 0.017 0.000 0.229 668 R C 2.329 178.609 176.300 -0.033 0.000 1.128 668 R CA 1.134 57.251 56.100 0.027 0.000 0.960 668 R CB -0.149 30.199 30.300 0.080 0.000 0.855 668 R HN 0.188 nan 8.270 nan 0.000 0.432 669 I N 1.432 121.971 120.570 -0.052 0.000 2.208 669 I HA -0.249 3.931 4.170 0.017 0.000 0.245 669 I C 2.058 178.012 176.117 -0.273 0.000 1.097 669 I CA 1.329 62.505 61.300 -0.206 0.000 1.363 669 I CB -0.928 36.966 38.000 -0.177 0.000 1.051 669 I HN 0.024 nan 8.210 nan 0.000 0.413 670 K N 1.148 121.496 120.400 -0.087 0.000 2.589 670 K HA -0.113 4.217 4.320 0.017 0.000 0.195 670 K C 1.549 178.160 176.600 0.019 0.000 1.040 670 K CA 1.175 57.467 56.287 0.009 0.000 0.950 670 K CB -0.284 32.239 32.500 0.039 0.000 0.781 670 K HN 0.322 nan 8.250 nan 0.000 0.486 671 L N -0.886 120.317 121.223 -0.033 0.000 2.685 671 L HA 0.241 4.591 4.340 0.017 0.000 0.235 671 L C 1.887 178.747 176.870 -0.016 0.000 1.070 671 L CA 0.084 54.921 54.840 -0.005 0.000 0.888 671 L CB -0.111 41.942 42.059 -0.011 0.000 1.203 671 L HN -0.000 nan 8.230 nan 0.000 0.499 672 K N -0.549 119.794 120.400 -0.096 0.000 2.515 672 K HA -0.113 4.216 4.320 0.017 0.000 0.196 672 K C 1.236 177.851 176.600 0.025 0.000 1.038 672 K CA 1.168 57.404 56.287 -0.084 0.000 0.967 672 K CB 0.085 32.482 32.500 -0.172 0.000 0.780 672 K HN 0.520 nan 8.250 nan 0.000 0.483 673 H N -0.555 118.513 119.070 -0.003 0.000 2.320 673 H HA 0.085 4.651 4.556 0.017 0.000 0.321 673 H C 1.960 177.288 175.328 0.000 0.000 1.141 673 H CA 0.286 56.332 56.048 -0.003 0.000 1.670 673 H CB -0.021 29.740 29.762 -0.002 0.000 1.515 673 H HN -0.069 nan 8.280 nan 0.000 0.638 674 L N 1.082 122.402 121.223 0.162 0.000 2.171 674 L HA -0.307 4.043 4.340 0.017 0.000 0.216 674 L C 2.323 179.228 176.870 0.059 0.000 1.084 674 L CA 1.335 56.226 54.840 0.084 0.000 0.771 674 L CB -0.235 41.865 42.059 0.068 0.000 0.890 674 L HN 0.402 nan 8.230 nan 0.000 0.437 675 E N 0.143 120.375 120.200 0.055 0.000 1.999 675 E HA -0.241 4.118 4.350 0.017 0.000 0.194 675 E C 1.968 178.589 176.600 0.035 0.000 0.995 675 E CA 1.629 58.050 56.400 0.036 0.000 0.825 675 E CB -0.076 29.638 29.700 0.023 0.000 0.777 675 E HN 0.555 nan 8.360 nan 0.000 0.459 676 Q N 0.519 120.344 119.800 0.042 0.000 2.435 676 Q HA -0.032 4.318 4.340 0.017 0.000 0.207 676 Q C 1.719 177.736 176.000 0.028 0.000 0.956 676 Q CA 1.091 56.913 55.803 0.033 0.000 0.917 676 Q CB -0.137 28.622 28.738 0.034 0.000 0.997 676 Q HN 0.236 nan 8.270 nan 0.000 0.497 677 E N 1.884 122.107 120.200 0.038 0.000 2.017 677 E HA -0.156 4.204 4.350 0.017 0.000 0.193 677 E C 0.783 177.388 176.600 0.009 0.000 0.997 677 E CA 1.337 57.746 56.400 0.015 0.000 0.804 677 E CB -0.104 29.608 29.700 0.021 0.000 0.757 677 E HN 0.713 nan 8.360 nan 0.000 0.448 678 M N 1.112 120.722 119.600 0.017 0.000 3.436 678 M HA 0.314 4.803 4.480 0.017 0.000 0.240 678 M C -0.168 176.139 176.300 0.012 0.000 1.469 678 M CA 0.244 55.551 55.300 0.013 0.000 1.622 678 M CB 0.463 33.075 32.600 0.019 0.000 1.098 678 M HN -0.134 nan 8.290 nan 0.000 0.568 679 E N 0.000 120.204 120.200 0.007 0.000 2.725 679 E HA 0.000 4.360 4.350 0.017 0.000 0.291 679 E CA 0.000 56.404 56.400 0.006 0.000 0.976 679 E CB 0.000 29.704 29.700 0.007 0.000 0.812 679 E HN 0.000 nan 8.360 nan 0.000 0.440