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 1gxj_1_B DATA FIRST_RESID 496 DATA SEQUENCE YRGFSRAVRA VFEEKERFPG LVDVVSNLIE VDEKYSLAVS VLLGGTAQNI DATA SEQUENCE VVRNVDTAKA IVEFLKQNEA GRVTILPLDL IDGSFNRISG LENERGFVGY DATA SEQUENCE AVDLVKFPSD LEVLGGFLFG NSVVVETLDD AIRMKKKYRL NTRIATLDGE DATA SEQUENCE LISGRGAITG GR 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 496 Y HA 0.000 nan 4.550 nan 0.000 0.201 496 Y C 0.000 175.880 175.900 -0.033 0.000 1.272 496 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 496 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 497 R N 0.890 121.410 120.500 0.032 0.000 2.427 497 R HA 0.235 4.573 4.340 -0.003 0.000 0.262 497 R C 1.149 177.389 176.300 -0.099 0.000 0.943 497 R CA 0.012 56.098 56.100 -0.023 0.000 1.081 497 R CB 0.696 30.959 30.300 -0.063 0.000 1.166 497 R HN 0.584 nan 8.270 nan 0.000 0.534 498 G N 0.712 109.470 108.800 -0.070 0.000 2.554 498 G HA2 0.081 4.039 3.960 -0.003 0.000 0.238 498 G HA3 0.081 4.039 3.960 -0.003 0.000 0.238 498 G C -0.337 174.509 174.900 -0.091 0.000 1.259 498 G CA -0.454 44.547 45.100 -0.165 0.000 0.843 498 G HN 0.013 nan 8.290 nan 0.000 0.582 499 F N 0.870 120.826 119.950 0.010 0.000 2.572 499 F HA 0.198 4.723 4.527 -0.004 0.000 0.370 499 F C 1.700 177.517 175.800 0.029 0.000 1.103 499 F CA -0.608 57.398 58.000 0.009 0.000 1.286 499 F CB 0.344 39.332 39.000 -0.020 0.000 1.105 499 F HN 0.514 nan 8.300 nan 0.000 0.583 500 S N 3.957 119.805 115.700 0.247 0.000 2.572 500 S HA 0.069 4.537 4.470 -0.003 0.000 0.267 500 S C 1.354 176.040 174.600 0.145 0.000 1.361 500 S CA -0.373 57.915 58.200 0.147 0.000 1.009 500 S CB 0.505 63.775 63.200 0.116 0.000 0.888 500 S HN 0.758 nan 8.310 nan 0.000 0.553 501 R N 0.625 121.186 120.500 0.102 0.000 2.189 501 R HA 0.040 4.378 4.340 -0.003 0.000 0.223 501 R C 2.060 178.424 176.300 0.108 0.000 1.092 501 R CA 1.066 57.226 56.100 0.099 0.000 0.989 501 R CB -0.997 29.342 30.300 0.066 0.000 0.876 501 R HN 0.663 nan 8.270 nan 0.000 0.457 502 A N 1.635 124.513 122.820 0.096 0.000 1.855 502 A HA -0.036 4.282 4.320 -0.003 0.000 0.215 502 A C 2.388 180.050 177.584 0.129 0.000 1.191 502 A CA 1.363 53.458 52.037 0.096 0.000 0.613 502 A CB -0.563 18.477 19.000 0.067 0.000 0.829 502 A HN 0.142 nan 8.150 nan 0.000 0.442 503 V N 0.069 120.055 119.914 0.120 0.000 2.343 503 V HA -0.284 3.834 4.120 -0.003 0.000 0.247 503 V C 2.659 178.866 176.094 0.187 0.000 1.051 503 V CA 2.305 64.678 62.300 0.123 0.000 1.036 503 V CB -0.841 30.996 31.823 0.024 0.000 0.654 503 V HN 0.513 nan 8.190 nan 0.000 0.451 504 R N -0.078 120.526 120.500 0.173 0.000 2.083 504 R HA -0.174 4.164 4.340 -0.003 0.000 0.237 504 R C 2.444 178.877 176.300 0.222 0.000 1.137 504 R CA 1.621 57.837 56.100 0.193 0.000 0.951 504 R CB -0.644 29.763 30.300 0.179 0.000 0.851 504 R HN 0.544 nan 8.270 nan 0.000 0.434 505 A N 0.435 123.386 122.820 0.219 0.000 1.940 505 A HA -0.127 4.191 4.320 -0.003 0.000 0.219 505 A C 2.330 180.126 177.584 0.354 0.000 1.176 505 A CA 1.457 53.664 52.037 0.283 0.000 0.631 505 A CB -0.494 18.667 19.000 0.268 0.000 0.814 505 A HN 0.142 nan 8.150 nan 0.000 0.446 506 V N -1.477 118.595 119.914 0.263 0.000 2.307 506 V HA -0.219 3.899 4.120 -0.003 0.000 0.245 506 V C 2.248 178.295 176.094 -0.079 0.000 1.045 506 V CA 2.024 64.325 62.300 0.002 0.000 1.024 506 V CB -0.902 30.794 31.823 -0.212 0.000 0.651 506 V HN 0.577 nan 8.190 nan 0.000 0.449 507 F N 0.325 120.265 119.950 -0.016 0.000 2.407 507 F HA -0.027 4.498 4.527 -0.003 0.000 0.299 507 F C 2.341 178.160 175.800 0.031 0.000 1.097 507 F CA 0.942 58.936 58.000 -0.011 0.000 1.422 507 F CB -0.407 38.558 39.000 -0.058 0.000 1.067 507 F HN 0.211 nan 8.300 nan 0.000 0.539 508 E N 0.186 120.515 120.200 0.215 0.000 2.204 508 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 508 E C 0.532 177.191 176.600 0.098 0.000 0.990 508 E CA 1.129 57.622 56.400 0.156 0.000 0.821 508 E CB -0.164 29.634 29.700 0.162 0.000 0.750 508 E HN 0.528 nan 8.360 nan 0.000 0.477 509 E N 0.423 120.661 120.200 0.062 0.000 3.167 509 E HA 0.044 4.392 4.350 -0.003 0.000 0.210 509 E C 0.594 177.134 176.600 -0.100 0.000 1.004 509 E CA -0.136 56.238 56.400 -0.043 0.000 1.256 509 E CB 0.523 30.168 29.700 -0.092 0.000 1.193 509 E HN 0.190 nan 8.360 nan 0.000 0.448 510 K N 0.690 121.075 120.400 -0.024 0.000 2.211 510 K HA -0.174 4.144 4.320 -0.003 0.000 0.204 510 K C 1.157 177.713 176.600 -0.073 0.000 1.047 510 K CA 1.035 57.304 56.287 -0.030 0.000 0.935 510 K CB 0.065 32.544 32.500 -0.037 0.000 0.728 510 K HN 0.018 nan 8.250 nan 0.000 0.452 511 E N 1.676 121.808 120.200 -0.112 0.000 2.118 511 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 511 E C 1.994 178.443 176.600 -0.251 0.000 0.992 511 E CA 1.079 57.398 56.400 -0.134 0.000 0.804 511 E CB -0.353 29.283 29.700 -0.108 0.000 0.741 511 E HN 0.458 nan 8.360 nan 0.000 0.458 512 R N -0.008 120.216 120.500 -0.460 0.000 2.293 512 R HA -0.073 4.265 4.340 -0.003 0.000 0.219 512 R C -0.119 175.552 176.300 -1.047 0.000 1.091 512 R CA 0.549 56.157 56.100 -0.820 0.000 1.004 512 R CB 0.008 29.597 30.300 -1.185 0.000 0.865 512 R HN 0.014 nan 8.270 nan 0.000 0.469 513 F N 0.051 119.870 119.950 -0.218 0.000 2.691 513 F HA 0.351 4.876 4.527 -0.003 0.000 0.371 513 F C -1.592 174.109 175.800 -0.166 0.000 1.159 513 F CA -2.279 55.598 58.000 -0.205 0.000 1.174 513 F CB 1.913 40.746 39.000 -0.278 0.000 1.419 513 F HN -0.136 nan 8.300 nan 0.000 0.514 514 P HA -0.120 nan 4.420 nan 0.000 0.218 514 P C 1.491 178.784 177.300 -0.011 0.000 1.148 514 P CA 1.318 64.407 63.100 -0.019 0.000 0.822 514 P CB 0.301 31.983 31.700 -0.031 0.000 0.784 515 G N -0.256 108.542 108.800 -0.004 0.000 2.920 515 G HA2 0.059 4.017 3.960 -0.003 0.000 0.208 515 G HA3 0.059 4.017 3.960 -0.003 0.000 0.208 515 G C 0.459 175.332 174.900 -0.045 0.000 1.159 515 G CA -0.231 44.856 45.100 -0.022 0.000 0.784 515 G HN 0.228 nan 8.290 nan 0.000 0.535 516 L N 1.025 122.213 121.223 -0.059 0.000 2.410 516 L HA 0.358 4.696 4.340 -0.003 0.000 0.273 516 L C 1.022 177.855 176.870 -0.062 0.000 1.152 516 L CA 0.295 55.059 54.840 -0.126 0.000 0.855 516 L CB 1.439 43.356 42.059 -0.237 0.000 1.129 516 L HN -0.071 nan 8.230 nan 0.000 0.463 517 V N 3.039 122.934 119.914 -0.032 0.000 2.785 517 V HA 0.378 4.496 4.120 -0.003 0.000 0.226 517 V C 0.262 176.430 176.094 0.124 0.000 1.127 517 V CA 0.615 62.937 62.300 0.035 0.000 1.193 517 V CB -0.023 31.817 31.823 0.027 0.000 0.926 517 V HN 0.944 nan 8.190 nan 0.000 0.507 518 D N -2.102 118.400 120.400 0.170 0.000 2.804 518 D HA 0.214 4.852 4.640 -0.003 0.000 0.309 518 D C -1.333 175.099 176.300 0.219 0.000 1.311 518 D CA 0.094 54.265 54.000 0.284 0.000 0.765 518 D CB 1.862 42.755 40.800 0.155 0.000 1.293 518 D HN 0.177 nan 8.370 nan 0.000 0.434 519 V N -0.025 119.934 119.914 0.074 0.000 2.732 519 V HA 0.350 4.468 4.120 -0.003 0.000 0.297 519 V C 1.788 177.930 176.094 0.080 0.000 1.060 519 V CA -0.580 61.726 62.300 0.009 0.000 1.038 519 V CB 0.951 32.638 31.823 -0.226 0.000 1.003 519 V HN 0.468 nan 8.190 nan 0.000 0.481 520 V N 3.275 123.253 119.914 0.106 0.000 2.278 520 V HA -0.261 3.857 4.120 -0.003 0.000 0.251 520 V C 2.879 179.081 176.094 0.181 0.000 1.062 520 V CA 2.960 65.356 62.300 0.159 0.000 1.038 520 V CB -0.986 30.924 31.823 0.145 0.000 0.646 520 V HN 1.244 nan 8.190 nan 0.000 0.447 521 S N 0.170 115.968 115.700 0.163 0.000 2.419 521 S HA -0.271 4.197 4.470 -0.003 0.000 0.235 521 S C 1.539 176.216 174.600 0.127 0.000 1.019 521 S CA 2.129 60.420 58.200 0.152 0.000 0.982 521 S CB -0.923 62.377 63.200 0.168 0.000 0.789 521 S HN 0.780 nan 8.310 nan 0.000 0.490 522 N N 0.505 119.282 118.700 0.128 0.000 2.412 522 N HA 0.295 5.033 4.740 -0.003 0.000 0.184 522 N C 1.115 176.683 175.510 0.098 0.000 1.101 522 N CA 0.349 53.458 53.050 0.098 0.000 0.881 522 N CB -0.003 38.530 38.487 0.077 0.000 0.969 522 N HN 0.387 nan 8.380 nan 0.000 0.459 523 L N 0.088 121.394 121.223 0.140 0.000 2.609 523 L HA 0.315 4.653 4.340 -0.003 0.000 0.230 523 L C 0.574 177.511 176.870 0.111 0.000 1.087 523 L CA -0.100 54.850 54.840 0.183 0.000 0.874 523 L CB 0.558 42.794 42.059 0.294 0.000 1.114 523 L HN 0.158 nan 8.230 nan 0.000 0.488 524 I N 1.091 121.682 120.570 0.035 0.000 2.474 524 I HA 0.074 4.242 4.170 -0.003 0.000 0.287 524 I C -0.431 175.577 176.117 -0.181 0.000 1.048 524 I CA -0.016 61.150 61.300 -0.223 0.000 1.383 524 I CB 0.912 38.885 38.000 -0.045 0.000 1.412 524 I HN 0.137 nan 8.210 nan 0.000 0.531 525 E N 6.637 126.668 120.200 -0.282 0.000 2.220 525 E HA 0.510 4.858 4.350 -0.003 0.000 0.256 525 E C -1.339 175.177 176.600 -0.139 0.000 0.881 525 E CA -0.449 55.859 56.400 -0.153 0.000 0.766 525 E CB 2.524 32.148 29.700 -0.126 0.000 1.187 525 E HN 0.357 nan 8.360 nan 0.000 0.419 526 V N 2.188 122.059 119.914 -0.072 0.000 3.012 526 V HA 0.311 4.430 4.120 -0.003 0.000 0.307 526 V C -1.414 174.686 176.094 0.009 0.000 1.166 526 V CA -0.866 61.418 62.300 -0.027 0.000 0.974 526 V CB 2.349 34.157 31.823 -0.024 0.000 1.040 526 V HN 0.564 nan 8.190 nan 0.000 0.428 527 D N 3.088 123.528 120.400 0.066 0.000 2.414 527 D HA 0.163 4.801 4.640 -0.003 0.000 0.242 527 D C 0.954 177.198 176.300 -0.094 0.000 1.129 527 D CA 0.353 54.343 54.000 -0.016 0.000 0.885 527 D CB 1.557 42.336 40.800 -0.035 0.000 1.198 527 D HN 0.798 nan 8.370 nan 0.000 0.437 528 E N 2.164 122.295 120.200 -0.115 0.000 2.187 528 E HA -0.265 4.084 4.350 -0.003 0.000 0.199 528 E C 1.580 178.066 176.600 -0.191 0.000 1.004 528 E CA 1.485 57.814 56.400 -0.119 0.000 0.813 528 E CB 0.066 29.705 29.700 -0.102 0.000 0.736 528 E HN 0.461 nan 8.360 nan 0.000 0.468 529 K N -0.941 119.250 120.400 -0.348 0.000 2.152 529 K HA -0.187 4.131 4.320 -0.003 0.000 0.206 529 K C 0.984 177.269 176.600 -0.525 0.000 1.048 529 K CA 1.553 57.530 56.287 -0.518 0.000 0.933 529 K CB -0.146 31.866 32.500 -0.812 0.000 0.721 529 K HN 0.354 nan 8.250 nan 0.000 0.447 530 Y N -0.659 119.591 120.300 -0.083 0.000 2.467 530 Y HA 0.128 4.677 4.550 -0.003 0.000 0.250 530 Y C 2.304 178.150 175.900 -0.089 0.000 1.155 530 Y CA -0.193 57.845 58.100 -0.102 0.000 1.249 530 Y CB 0.476 38.856 38.460 -0.133 0.000 1.146 530 Y HN 0.063 nan 8.280 nan 0.000 0.524 531 S N 0.910 116.616 115.700 0.010 0.000 2.374 531 S HA -0.193 4.275 4.470 -0.003 0.000 0.227 531 S C 1.890 176.495 174.600 0.008 0.000 1.037 531 S CA 1.551 59.753 58.200 0.004 0.000 1.024 531 S CB -0.324 62.861 63.200 -0.025 0.000 0.861 531 S HN 0.524 nan 8.310 nan 0.000 0.456 532 L N 0.704 121.924 121.223 -0.005 0.000 2.056 532 L HA -0.045 4.293 4.340 -0.003 0.000 0.207 532 L C 2.986 179.862 176.870 0.010 0.000 1.078 532 L CA 1.236 56.075 54.840 -0.003 0.000 0.749 532 L CB -0.794 41.255 42.059 -0.016 0.000 0.901 532 L HN 0.428 nan 8.230 nan 0.000 0.433 533 A N -0.295 122.533 122.820 0.013 0.000 1.873 533 A HA -0.142 4.176 4.320 -0.003 0.000 0.215 533 A C 2.314 179.906 177.584 0.012 0.000 1.186 533 A CA 1.667 53.707 52.037 0.004 0.000 0.616 533 A CB -0.824 18.171 19.000 -0.009 0.000 0.823 533 A HN 0.180 nan 8.150 nan 0.000 0.442 534 V N -0.369 119.550 119.914 0.009 0.000 2.343 534 V HA -0.210 3.908 4.120 -0.003 0.000 0.247 534 V C 2.816 178.998 176.094 0.148 0.000 1.051 534 V CA 2.291 64.615 62.300 0.040 0.000 1.036 534 V CB -0.698 31.121 31.823 -0.007 0.000 0.654 534 V HN 0.663 nan 8.190 nan 0.000 0.451 535 S N 0.187 115.941 115.700 0.090 0.000 2.368 535 S HA -0.166 4.302 4.470 -0.003 0.000 0.225 535 S C 2.068 176.713 174.600 0.076 0.000 1.030 535 S CA 1.954 60.204 58.200 0.083 0.000 0.999 535 S CB -0.264 62.962 63.200 0.044 0.000 0.844 535 S HN 0.562 nan 8.310 nan 0.000 0.459 536 V N 0.175 120.124 119.914 0.058 0.000 2.548 536 V HA 0.019 4.137 4.120 -0.003 0.000 0.249 536 V C 2.223 178.357 176.094 0.066 0.000 1.055 536 V CA 1.565 63.894 62.300 0.047 0.000 1.065 536 V CB -1.012 30.828 31.823 0.027 0.000 0.681 536 V HN 0.485 nan 8.190 nan 0.000 0.462 537 L N -0.530 120.756 121.223 0.105 0.000 2.093 537 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 537 L C 2.695 179.639 176.870 0.124 0.000 1.085 537 L CA 1.649 56.576 54.840 0.145 0.000 0.755 537 L CB -0.438 41.776 42.059 0.260 0.000 0.904 537 L HN 0.308 nan 8.230 nan 0.000 0.435 538 L N -0.967 120.347 121.223 0.152 0.000 2.072 538 L HA -0.015 4.323 4.340 -0.003 0.000 0.205 538 L C 1.764 178.651 176.870 0.029 0.000 1.079 538 L CA 0.784 55.657 54.840 0.055 0.000 0.752 538 L CB -1.029 41.095 42.059 0.107 0.000 0.906 538 L HN 0.472 nan 8.230 nan 0.000 0.436 539 G N 0.043 108.871 108.800 0.048 0.000 2.596 539 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.295 539 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.295 539 G C 0.877 175.802 174.900 0.041 0.000 1.240 539 G CA 0.112 45.234 45.100 0.036 0.000 0.985 539 G HN 0.413 nan 8.290 nan 0.000 0.555 540 G N -0.621 108.202 108.800 0.038 0.000 2.509 540 G HA2 0.163 4.121 3.960 -0.003 0.000 0.218 540 G HA3 0.163 4.121 3.960 -0.003 0.000 0.218 540 G C 1.882 176.816 174.900 0.057 0.000 1.124 540 G CA 2.208 47.339 45.100 0.051 0.000 0.776 540 G HN 1.936 nan 8.290 nan 0.000 0.547 541 T N -1.422 113.157 114.554 0.041 0.000 3.098 541 T HA 0.233 4.581 4.350 -0.003 0.000 0.266 541 T C 2.365 177.106 174.700 0.070 0.000 1.145 541 T CA 1.228 63.357 62.100 0.049 0.000 1.092 541 T CB -0.097 68.778 68.868 0.011 0.000 0.908 541 T HN 0.269 nan 8.240 nan 0.000 0.526 542 A N 1.362 124.229 122.820 0.079 0.000 2.019 542 A HA -0.063 4.256 4.320 -0.003 0.000 0.219 542 A C 2.239 179.907 177.584 0.141 0.000 1.164 542 A CA 1.138 53.241 52.037 0.110 0.000 0.644 542 A CB -0.525 18.539 19.000 0.106 0.000 0.805 542 A HN 0.643 nan 8.150 nan 0.000 0.449 543 Q N -0.012 119.869 119.800 0.135 0.000 2.246 543 Q HA 0.075 4.413 4.340 -0.003 0.000 0.202 543 Q C -0.623 175.427 176.000 0.083 0.000 0.883 543 Q CA -0.538 55.354 55.803 0.149 0.000 0.952 543 Q CB 0.142 28.993 28.738 0.188 0.000 1.078 543 Q HN 0.530 nan 8.270 nan 0.000 0.493 544 N N 0.993 119.739 118.700 0.077 0.000 2.479 544 N HA 0.116 4.854 4.740 -0.003 0.000 0.257 544 N C -0.451 175.083 175.510 0.040 0.000 1.232 544 N CA 0.401 53.483 53.050 0.055 0.000 0.920 544 N CB 0.673 39.201 38.487 0.068 0.000 1.105 544 N HN 0.123 nan 8.380 nan 0.000 0.444 545 I N 1.515 122.094 120.570 0.015 0.000 2.304 545 I HA 0.141 4.309 4.170 -0.003 0.000 0.291 545 I C -0.151 175.944 176.117 -0.037 0.000 1.018 545 I CA -0.795 60.513 61.300 0.014 0.000 1.260 545 I CB 0.866 38.846 38.000 -0.033 0.000 1.390 545 I HN 0.001 nan 8.210 nan 0.000 0.475 546 V N 7.665 127.573 119.914 -0.011 0.000 2.461 546 V HA 0.309 4.427 4.120 -0.003 0.000 0.275 546 V C 0.265 176.319 176.094 -0.068 0.000 1.047 546 V CA -0.387 61.882 62.300 -0.051 0.000 0.955 546 V CB 1.286 33.099 31.823 -0.017 0.000 0.988 546 V HN 0.571 nan 8.190 nan 0.000 0.471 547 V N 3.876 123.731 119.914 -0.099 0.000 3.001 547 V HA 0.662 4.780 4.120 -0.003 0.000 0.314 547 V C 0.861 176.906 176.094 -0.082 0.000 1.099 547 V CA -0.924 61.318 62.300 -0.098 0.000 0.989 547 V CB 2.244 33.993 31.823 -0.124 0.000 1.040 547 V HN 0.586 nan 8.190 nan 0.000 0.434 548 R N 1.792 122.254 120.500 -0.063 0.000 2.073 548 R HA 0.082 4.420 4.340 -0.003 0.000 0.229 548 R C 0.311 176.577 176.300 -0.056 0.000 1.120 548 R CA 1.690 57.759 56.100 -0.051 0.000 0.967 548 R CB -0.736 29.543 30.300 -0.035 0.000 0.862 548 R HN 1.032 nan 8.270 nan 0.000 0.436 549 N N -3.024 115.643 118.700 -0.055 0.000 2.647 549 N HA 0.122 4.860 4.740 -0.003 0.000 0.266 549 N C 0.442 175.919 175.510 -0.055 0.000 1.373 549 N CA -0.629 52.390 53.050 -0.052 0.000 0.807 549 N CB 0.898 39.364 38.487 -0.036 0.000 1.513 549 N HN -0.350 nan 8.380 nan 0.000 0.505 550 V N -0.001 119.884 119.914 -0.049 0.000 2.594 550 V HA -0.193 3.925 4.120 -0.003 0.000 0.253 550 V C 0.954 177.029 176.094 -0.033 0.000 1.069 550 V CA 1.819 64.091 62.300 -0.046 0.000 1.082 550 V CB -0.755 31.045 31.823 -0.039 0.000 0.680 550 V HN 0.673 nan 8.190 nan 0.000 0.469 551 D N -0.085 120.302 120.400 -0.023 0.000 2.144 551 D HA -0.119 4.519 4.640 -0.003 0.000 0.200 551 D C 2.299 178.600 176.300 0.002 0.000 0.978 551 D CA 1.720 55.715 54.000 -0.007 0.000 0.833 551 D CB -0.328 40.469 40.800 -0.005 0.000 0.961 551 D HN 0.394 nan 8.370 nan 0.000 0.470 552 T N 0.543 115.090 114.554 -0.011 0.000 2.777 552 T HA -0.068 4.280 4.350 -0.003 0.000 0.266 552 T C 2.019 176.683 174.700 -0.060 0.000 1.040 552 T CA 1.299 63.395 62.100 -0.007 0.000 1.141 552 T CB -0.223 68.622 68.868 -0.038 0.000 0.868 552 T HN 0.176 nan 8.240 nan 0.000 0.444 553 A N 2.071 124.845 122.820 -0.076 0.000 1.877 553 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 553 A C 2.260 179.808 177.584 -0.061 0.000 1.186 553 A CA 1.668 53.648 52.037 -0.096 0.000 0.620 553 A CB -0.479 18.472 19.000 -0.083 0.000 0.822 553 A HN 0.460 nan 8.150 nan 0.000 0.443 554 K N -0.319 120.066 120.400 -0.025 0.000 2.063 554 K HA -0.098 4.221 4.320 -0.003 0.000 0.208 554 K C 2.293 178.917 176.600 0.040 0.000 1.048 554 K CA 1.216 57.505 56.287 0.004 0.000 0.928 554 K CB -0.364 32.142 32.500 0.009 0.000 0.713 554 K HN 0.449 nan 8.250 nan 0.000 0.442 555 A N 1.368 124.230 122.820 0.069 0.000 1.933 555 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 555 A C 2.117 179.846 177.584 0.242 0.000 1.175 555 A CA 1.282 53.427 52.037 0.181 0.000 0.628 555 A CB -0.549 18.601 19.000 0.250 0.000 0.814 555 A HN 0.181 nan 8.150 nan 0.000 0.444 556 I N -0.613 119.934 120.570 -0.038 0.000 2.202 556 I HA -0.191 3.977 4.170 -0.003 0.000 0.242 556 I C 2.341 178.478 176.117 0.033 0.000 1.091 556 I CA 1.005 62.142 61.300 -0.272 0.000 1.368 556 I CB -0.306 37.369 38.000 -0.541 0.000 1.058 556 I HN 0.148 nan 8.210 nan 0.000 0.410 557 V N 0.716 120.637 119.914 0.011 0.000 2.295 557 V HA -0.293 3.825 4.120 -0.003 0.000 0.246 557 V C 2.522 178.660 176.094 0.073 0.000 1.049 557 V CA 2.144 64.463 62.300 0.032 0.000 1.024 557 V CB -0.624 31.203 31.823 0.007 0.000 0.648 557 V HN 0.406 nan 8.190 nan 0.000 0.447 558 E N 0.120 120.381 120.200 0.102 0.000 2.085 558 E HA -0.250 4.098 4.350 -0.003 0.000 0.194 558 E C 1.893 178.580 176.600 0.146 0.000 0.994 558 E CA 1.662 58.124 56.400 0.104 0.000 0.801 558 E CB -0.497 29.269 29.700 0.111 0.000 0.743 558 E HN 0.532 nan 8.360 nan 0.000 0.453 559 F N 0.704 120.708 119.950 0.090 0.000 2.065 559 F HA -0.193 4.332 4.527 -0.003 0.000 0.298 559 F C 1.868 177.711 175.800 0.071 0.000 1.112 559 F CA 1.786 59.863 58.000 0.129 0.000 1.212 559 F CB -0.471 38.714 39.000 0.308 0.000 0.975 559 F HN 0.055 nan 8.300 nan 0.000 0.476 560 L N -0.006 121.209 121.223 -0.014 0.000 2.083 560 L HA -0.223 4.115 4.340 -0.003 0.000 0.209 560 L C 2.562 179.351 176.870 -0.136 0.000 1.083 560 L CA 1.524 56.273 54.840 -0.150 0.000 0.752 560 L CB -0.738 41.326 42.059 0.009 0.000 0.899 560 L HN 0.148 nan 8.230 nan 0.000 0.433 561 K N 0.208 120.571 120.400 -0.062 0.000 2.002 561 K HA -0.226 4.092 4.320 -0.003 0.000 0.209 561 K C 2.091 178.648 176.600 -0.071 0.000 1.048 561 K CA 1.853 58.111 56.287 -0.048 0.000 0.930 561 K CB -0.108 32.384 32.500 -0.014 0.000 0.714 561 K HN 0.466 nan 8.250 nan 0.000 0.438 562 Q N -0.287 119.464 119.800 -0.081 0.000 2.488 562 Q HA -0.064 4.274 4.340 -0.003 0.000 0.211 562 Q C 0.512 176.434 176.000 -0.130 0.000 0.967 562 Q CA 1.188 56.942 55.803 -0.082 0.000 0.926 562 Q CB -0.072 28.637 28.738 -0.048 0.000 0.992 562 Q HN 0.379 nan 8.270 nan 0.000 0.506 563 N N 0.623 119.196 118.700 -0.212 0.000 2.171 563 N HA 0.053 4.791 4.740 -0.003 0.000 0.212 563 N C -0.826 174.588 175.510 -0.160 0.000 1.184 563 N CA -0.135 52.776 53.050 -0.232 0.000 0.888 563 N CB 0.617 38.839 38.487 -0.443 0.000 1.038 563 N HN 0.188 nan 8.380 nan 0.000 0.517 564 E N 0.178 120.303 120.200 -0.125 0.000 2.365 564 E HA -0.255 4.093 4.350 -0.003 0.000 0.237 564 E C 0.389 176.946 176.600 -0.071 0.000 1.238 564 E CA 0.141 56.494 56.400 -0.078 0.000 0.718 564 E CB -0.877 28.790 29.700 -0.054 0.000 1.218 564 E HN 0.487 nan 8.360 nan 0.000 0.387 565 A N 0.262 123.022 122.820 -0.099 0.000 2.259 565 A HA 0.434 4.752 4.320 -0.003 0.000 0.208 565 A C 1.136 178.711 177.584 -0.014 0.000 1.201 565 A CA 1.126 53.128 52.037 -0.059 0.000 0.824 565 A CB 0.137 19.088 19.000 -0.083 0.000 0.838 565 A HN 0.817 nan 8.150 nan 0.000 0.485 566 G N -1.126 107.663 108.800 -0.018 0.000 2.422 566 G HA2 0.017 3.975 3.960 -0.003 0.000 0.607 566 G HA3 0.017 3.975 3.960 -0.003 0.000 0.607 566 G C -0.670 174.234 174.900 0.007 0.000 1.270 566 G CA -0.724 44.377 45.100 0.003 0.000 0.992 566 G HN 0.529 nan 8.290 nan 0.000 0.499 567 R N -1.087 119.423 120.500 0.016 0.000 2.778 567 R HA 0.818 5.156 4.340 -0.003 0.000 0.277 567 R C 0.106 176.420 176.300 0.024 0.000 0.977 567 R CA -0.359 55.750 56.100 0.016 0.000 0.950 567 R CB 2.216 32.524 30.300 0.013 0.000 1.165 567 R HN 1.404 nan 8.270 nan 0.000 0.474 568 V N -2.376 117.548 119.914 0.016 0.000 3.181 568 V HA 0.662 4.780 4.120 -0.003 0.000 0.308 568 V C -0.766 175.332 176.094 0.006 0.000 1.214 568 V CA -0.754 61.556 62.300 0.017 0.000 1.053 568 V CB 2.310 34.137 31.823 0.006 0.000 1.069 568 V HN 0.667 nan 8.190 nan 0.000 0.441 569 T N 2.644 117.204 114.554 0.010 0.000 2.807 569 T HA 0.773 5.122 4.350 -0.003 0.000 0.279 569 T C -0.509 174.181 174.700 -0.017 0.000 0.993 569 T CA -0.079 62.025 62.100 0.006 0.000 0.970 569 T CB 0.996 69.884 68.868 0.033 0.000 0.950 569 T HN 0.649 nan 8.240 nan 0.000 0.441 570 I N 3.346 123.888 120.570 -0.047 0.000 2.474 570 I HA 0.446 4.615 4.170 -0.003 0.000 0.294 570 I C -0.634 175.407 176.117 -0.127 0.000 1.005 570 I CA -0.956 60.292 61.300 -0.087 0.000 1.113 570 I CB 1.863 39.799 38.000 -0.107 0.000 1.289 570 I HN 0.344 nan 8.210 nan 0.000 0.436 571 L N 7.494 128.617 121.223 -0.167 0.000 2.313 571 L HA 0.425 4.764 4.340 -0.003 0.000 0.273 571 L C -2.430 174.293 176.870 -0.244 0.000 1.028 571 L CA -1.726 52.940 54.840 -0.291 0.000 0.871 571 L CB 0.784 42.622 42.059 -0.369 0.000 1.242 571 L HN 0.259 nan 8.230 nan 0.000 0.434 572 P HA 0.143 nan 4.420 nan 0.000 0.281 572 P C 0.933 178.130 177.300 -0.173 0.000 1.286 572 P CA -0.346 62.658 63.100 -0.161 0.000 0.772 572 P CB 1.521 33.146 31.700 -0.125 0.000 0.862 573 L N 2.396 123.533 121.223 -0.143 0.000 2.189 573 L HA -0.200 4.138 4.340 -0.003 0.000 0.214 573 L C 1.873 178.683 176.870 -0.100 0.000 1.097 573 L CA 1.742 56.506 54.840 -0.127 0.000 0.764 573 L CB -0.709 41.296 42.059 -0.090 0.000 0.900 573 L HN 0.420 nan 8.230 nan 0.000 0.436 574 D N -1.040 119.309 120.400 -0.086 0.000 2.349 574 D HA -0.100 4.538 4.640 -0.003 0.000 0.215 574 D C 1.879 178.139 176.300 -0.066 0.000 1.016 574 D CA 0.449 54.411 54.000 -0.064 0.000 0.870 574 D CB 0.283 41.053 40.800 -0.050 0.000 0.917 574 D HN 0.335 nan 8.370 nan 0.000 0.524 575 L N 0.612 121.780 121.223 -0.092 0.000 2.624 575 L HA 0.272 4.610 4.340 -0.003 0.000 0.222 575 L C 0.936 177.747 176.870 -0.097 0.000 1.046 575 L CA -0.064 54.725 54.840 -0.084 0.000 0.872 575 L CB 0.434 42.440 42.059 -0.088 0.000 1.190 575 L HN -0.066 nan 8.230 nan 0.000 0.487 576 I N -0.612 119.854 120.570 -0.174 0.000 2.752 576 I HA 0.066 4.234 4.170 -0.003 0.000 0.287 576 I C -0.295 175.799 176.117 -0.039 0.000 1.188 576 I CA -0.104 61.069 61.300 -0.211 0.000 1.427 576 I CB 0.373 38.021 38.000 -0.588 0.000 1.365 576 I HN 0.037 nan 8.210 nan 0.000 0.585 577 D N 4.623 125.080 120.400 0.097 0.000 2.317 577 D HA 0.361 5.000 4.640 -0.003 0.000 0.234 577 D C 0.657 177.094 176.300 0.228 0.000 1.112 577 D CA -0.468 53.611 54.000 0.132 0.000 0.840 577 D CB 1.565 42.439 40.800 0.123 0.000 1.078 577 D HN 0.785 nan 8.370 nan 0.000 0.486 578 G N 2.310 111.213 108.800 0.172 0.000 3.393 578 G HA2 0.096 4.054 3.960 -0.003 0.000 0.255 578 G HA3 0.096 4.054 3.960 -0.003 0.000 0.255 578 G C 0.474 175.528 174.900 0.258 0.000 1.097 578 G CA -0.081 45.155 45.100 0.226 0.000 0.780 578 G HN 0.508 nan 8.290 nan 0.000 0.540 579 S N 0.500 116.299 115.700 0.166 0.000 2.576 579 S HA 0.721 5.190 4.470 -0.003 0.000 0.276 579 S C -0.389 174.332 174.600 0.201 0.000 1.339 579 S CA -0.482 57.769 58.200 0.085 0.000 1.039 579 S CB 0.809 64.018 63.200 0.014 0.000 0.902 579 S HN 0.884 nan 8.310 nan 0.000 0.516 580 F N -1.098 118.851 119.950 -0.002 0.000 2.744 580 F HA 0.661 5.184 4.527 -0.005 0.000 0.311 580 F C -1.784 173.996 175.800 -0.033 0.000 1.144 580 F CA -1.335 56.659 58.000 -0.010 0.000 0.938 580 F CB 0.655 39.654 39.000 -0.002 0.000 1.292 580 F HN 0.525 nan 8.300 nan 0.000 0.444 581 N N 1.383 120.144 118.700 0.101 0.000 2.342 581 N HA 0.564 5.302 4.740 -0.003 0.000 0.293 581 N C -1.266 174.304 175.510 0.100 0.000 1.026 581 N CA -1.038 52.007 53.050 -0.008 0.000 0.857 581 N CB 1.967 40.452 38.487 -0.003 0.000 1.256 581 N HN 0.515 nan 8.380 nan 0.000 0.484 582 R N 1.076 121.569 120.500 -0.012 0.000 2.679 582 R HA 0.354 4.692 4.340 -0.003 0.000 0.269 582 R C -0.391 175.952 176.300 0.072 0.000 1.076 582 R CA -0.341 55.712 56.100 -0.079 0.000 1.160 582 R CB 0.490 30.588 30.300 -0.336 0.000 1.054 582 R HN 0.439 nan 8.270 nan 0.000 0.507 583 I N 1.165 121.856 120.570 0.200 0.000 2.307 583 I HA 0.078 4.246 4.170 -0.003 0.000 0.289 583 I C 0.004 176.155 176.117 0.056 0.000 1.021 583 I CA 0.259 61.627 61.300 0.113 0.000 1.224 583 I CB 1.512 39.559 38.000 0.077 0.000 1.376 583 I HN 0.475 nan 8.210 nan 0.000 0.470 584 S N 5.008 120.736 115.700 0.048 0.000 2.575 584 S HA 0.286 4.754 4.470 -0.003 0.000 0.295 584 S C 1.345 175.966 174.600 0.036 0.000 1.267 584 S CA 0.799 59.020 58.200 0.035 0.000 1.074 584 S CB 0.084 63.312 63.200 0.046 0.000 0.829 584 S HN 1.131 nan 8.310 nan 0.000 0.497 585 G N 2.238 111.029 108.800 -0.014 0.000 2.241 585 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.244 585 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.244 585 G C 0.727 175.512 174.900 -0.191 0.000 0.998 585 G CA 0.217 45.317 45.100 0.001 0.000 0.621 585 G HN 0.591 nan 8.290 nan 0.000 0.519 586 L N 1.529 122.489 121.223 -0.439 0.000 2.079 586 L HA -0.089 4.249 4.340 -0.003 0.000 0.210 586 L C 3.016 179.362 176.870 -0.873 0.000 1.081 586 L CA 2.072 56.502 54.840 -0.682 0.000 0.752 586 L CB -0.440 41.272 42.059 -0.578 0.000 0.896 586 L HN 0.633 nan 8.230 nan 0.000 0.433 587 E N 0.064 119.683 120.200 -0.969 0.000 2.331 587 E HA -0.231 4.117 4.350 -0.003 0.000 0.199 587 E C 1.063 177.347 176.600 -0.526 0.000 1.008 587 E CA 1.160 56.837 56.400 -1.205 0.000 0.843 587 E CB -0.508 28.847 29.700 -0.576 0.000 0.761 587 E HN 0.567 nan 8.360 nan 0.000 0.507 588 N N 0.985 119.509 118.700 -0.294 0.000 2.422 588 N HA -0.010 4.728 4.740 -0.003 0.000 0.181 588 N C 0.190 175.678 175.510 -0.037 0.000 1.080 588 N CA 0.273 53.262 53.050 -0.102 0.000 0.893 588 N CB 0.166 38.636 38.487 -0.029 0.000 0.973 588 N HN 0.193 nan 8.380 nan 0.000 0.456 589 E N 1.491 121.654 120.200 -0.061 0.000 2.398 589 E HA 0.066 4.414 4.350 -0.003 0.000 0.263 589 E C 0.447 177.098 176.600 0.085 0.000 1.046 589 E CA -0.062 56.366 56.400 0.046 0.000 0.908 589 E CB 0.967 30.701 29.700 0.057 0.000 0.963 589 E HN -0.029 nan 8.360 nan 0.000 0.431 590 R N 0.452 121.001 120.500 0.080 0.000 2.401 590 R HA 0.197 4.535 4.340 -0.003 0.000 0.299 590 R C 1.073 177.421 176.300 0.081 0.000 1.064 590 R CA 0.684 56.827 56.100 0.072 0.000 1.000 590 R CB 0.215 30.546 30.300 0.052 0.000 0.973 590 R HN 0.868 nan 8.270 nan 0.000 0.438 591 G N 2.672 111.519 108.800 0.078 0.000 2.195 591 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.246 591 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.246 591 G C 0.067 175.001 174.900 0.055 0.000 0.984 591 G CA -0.122 45.010 45.100 0.053 0.000 0.633 591 G HN 0.566 nan 8.290 nan 0.000 0.525 592 F N 1.757 121.676 119.950 -0.052 0.000 2.571 592 F HA 0.430 4.961 4.527 0.008 0.000 0.384 592 F C 1.347 177.098 175.800 -0.083 0.000 1.058 592 F CA 0.797 58.740 58.000 -0.094 0.000 1.200 592 F CB 1.021 39.957 39.000 -0.107 0.000 1.077 592 F HN -0.078 nan 8.300 nan 0.000 0.558 593 V N 4.947 124.434 119.914 -0.712 0.000 2.581 593 V HA 0.459 4.577 4.120 -0.003 0.000 0.240 593 V C 1.132 176.709 176.094 -0.863 0.000 1.054 593 V CA 0.907 62.883 62.300 -0.538 0.000 1.076 593 V CB -0.357 31.261 31.823 -0.342 0.000 0.748 593 V HN 1.094 nan 8.190 nan 0.000 0.474 594 G N -1.999 105.965 108.800 -1.394 0.000 2.336 594 G HA2 0.263 4.221 3.960 -0.003 0.000 0.300 594 G HA3 0.263 4.221 3.960 -0.003 0.000 0.300 594 G C -1.774 172.676 174.900 -0.751 0.000 1.375 594 G CA -0.896 43.550 45.100 -1.089 0.000 0.885 594 G HN -0.049 nan 8.290 nan 0.000 0.599 595 Y N 1.093 121.244 120.300 -0.249 0.000 2.442 595 Y HA 0.378 4.924 4.550 -0.006 0.000 0.330 595 Y C 1.907 177.628 175.900 -0.299 0.000 1.129 595 Y CA 0.943 58.940 58.100 -0.172 0.000 1.365 595 Y CB 1.589 40.025 38.460 -0.039 0.000 1.233 595 Y HN 0.822 nan 8.280 nan 0.000 0.529 596 A N 2.697 125.379 122.820 -0.230 0.000 1.948 596 A HA -0.222 4.096 4.320 -0.003 0.000 0.220 596 A C 2.216 179.496 177.584 -0.506 0.000 1.177 596 A CA 2.246 53.998 52.037 -0.476 0.000 0.636 596 A CB -1.285 17.354 19.000 -0.602 0.000 0.815 596 A HN 0.850 nan 8.150 nan 0.000 0.449 597 V N -2.130 117.631 119.914 -0.254 0.000 2.568 597 V HA -0.199 3.919 4.120 -0.003 0.000 0.253 597 V C 1.337 177.399 176.094 -0.053 0.000 1.072 597 V CA 2.377 64.616 62.300 -0.102 0.000 1.084 597 V CB -0.773 30.944 31.823 -0.177 0.000 0.676 597 V HN 0.442 nan 8.190 nan 0.000 0.469 598 D N 0.182 120.539 120.400 -0.073 0.000 2.349 598 D HA 0.187 4.825 4.640 -0.003 0.000 0.215 598 D C 1.736 177.944 176.300 -0.152 0.000 1.016 598 D CA 0.693 54.663 54.000 -0.050 0.000 0.870 598 D CB 0.363 41.168 40.800 0.008 0.000 0.917 598 D HN 0.483 nan 8.370 nan 0.000 0.524 599 L N 0.013 121.070 121.223 -0.277 0.000 2.640 599 L HA 0.182 4.520 4.340 -0.003 0.000 0.230 599 L C 0.122 176.837 176.870 -0.257 0.000 1.123 599 L CA 0.055 54.669 54.840 -0.376 0.000 0.900 599 L CB 0.835 42.514 42.059 -0.634 0.000 1.146 599 L HN -0.256 nan 8.230 nan 0.000 0.484 600 V N 0.027 119.810 119.914 -0.219 0.000 2.735 600 V HA 0.378 4.496 4.120 -0.003 0.000 0.310 600 V C -0.417 175.584 176.094 -0.156 0.000 1.061 600 V CA -0.848 61.326 62.300 -0.211 0.000 0.913 600 V CB 2.715 34.398 31.823 -0.233 0.000 1.005 600 V HN 0.043 nan 8.190 nan 0.000 0.428 601 K N 2.632 122.868 120.400 -0.274 0.000 2.318 601 K HA 0.769 5.087 4.320 -0.003 0.000 0.249 601 K C -1.964 174.395 176.600 -0.401 0.000 0.942 601 K CA -0.413 55.776 56.287 -0.164 0.000 0.808 601 K CB 1.912 34.375 32.500 -0.062 0.000 1.189 601 K HN 0.461 nan 8.250 nan 0.000 0.428 602 F N 1.536 121.530 119.950 0.073 0.000 2.640 602 F HA 0.445 4.970 4.527 -0.004 0.000 0.324 602 F C -2.003 173.831 175.800 0.056 0.000 1.077 602 F CA -2.167 55.876 58.000 0.072 0.000 0.965 602 F CB 1.510 40.560 39.000 0.084 0.000 1.351 602 F HN 0.413 nan 8.300 nan 0.000 0.487 603 P HA 0.002 nan 4.420 nan 0.000 0.271 603 P C 0.582 177.964 177.300 0.137 0.000 1.226 603 P CA 0.413 63.601 63.100 0.147 0.000 0.765 603 P CB 1.533 33.304 31.700 0.118 0.000 0.835 604 S N 3.468 119.230 115.700 0.104 0.000 2.502 604 S HA -0.268 4.200 4.470 -0.003 0.000 0.288 604 S C 1.346 175.988 174.600 0.070 0.000 1.186 604 S CA 2.383 60.633 58.200 0.084 0.000 1.182 604 S CB -0.902 62.333 63.200 0.060 0.000 1.135 604 S HN 0.705 nan 8.310 nan 0.000 0.442 605 D N 0.467 120.902 120.400 0.058 0.000 2.378 605 D HA -0.050 4.588 4.640 -0.003 0.000 0.227 605 D C 1.060 177.376 176.300 0.025 0.000 1.012 605 D CA 0.458 54.479 54.000 0.036 0.000 0.905 605 D CB -0.347 40.470 40.800 0.029 0.000 0.895 605 D HN 0.547 nan 8.370 nan 0.000 0.532 606 L N 0.104 121.352 121.223 0.042 0.000 3.289 606 L HA 0.240 4.578 4.340 -0.003 0.000 0.291 606 L C 1.759 178.593 176.870 -0.060 0.000 1.279 606 L CA -0.291 54.541 54.840 -0.012 0.000 1.025 606 L CB 0.353 42.419 42.059 0.013 0.000 1.413 606 L HN -0.105 nan 8.230 nan 0.000 0.593 607 E N 1.031 121.242 120.200 0.017 0.000 2.160 607 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 607 E C 2.089 178.682 176.600 -0.013 0.000 0.991 607 E CA 1.243 57.672 56.400 0.048 0.000 0.810 607 E CB 0.301 30.053 29.700 0.086 0.000 0.742 607 E HN 0.337 nan 8.360 nan 0.000 0.466 608 V N 0.914 120.807 119.914 -0.034 0.000 2.568 608 V HA -0.229 3.889 4.120 -0.003 0.000 0.253 608 V C 2.082 178.141 176.094 -0.058 0.000 1.072 608 V CA 1.297 63.588 62.300 -0.014 0.000 1.084 608 V CB -0.267 31.540 31.823 -0.026 0.000 0.676 608 V HN 0.351 nan 8.190 nan 0.000 0.469 609 L N -0.027 121.043 121.223 -0.255 0.000 2.046 609 L HA -0.068 4.270 4.340 -0.003 0.000 0.208 609 L C 2.623 179.278 176.870 -0.358 0.000 1.077 609 L CA 1.729 56.326 54.840 -0.405 0.000 0.747 609 L CB -1.231 40.295 42.059 -0.888 0.000 0.896 609 L HN 0.490 nan 8.230 nan 0.000 0.432 610 G N -0.294 108.296 108.800 -0.350 0.000 2.459 610 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.217 610 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.217 610 G C 1.553 176.546 174.900 0.154 0.000 1.183 610 G CA 0.801 46.022 45.100 0.202 0.000 0.776 610 G HN 0.488 nan 8.290 nan 0.000 0.552 611 G N 0.310 109.193 108.800 0.137 0.000 2.440 611 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.218 611 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.218 611 G C 1.664 176.621 174.900 0.096 0.000 1.154 611 G CA 1.073 46.278 45.100 0.175 0.000 0.767 611 G HN 0.392 nan 8.290 nan 0.000 0.552 612 F N 1.100 121.029 119.950 -0.035 0.000 2.113 612 F HA 0.092 4.617 4.527 -0.002 0.000 0.297 612 F C 2.396 178.104 175.800 -0.154 0.000 1.103 612 F CA 1.171 59.126 58.000 -0.076 0.000 1.248 612 F CB -0.216 38.721 39.000 -0.105 0.000 0.999 612 F HN 0.048 nan 8.300 nan 0.000 0.475 613 L N -1.274 119.718 121.223 -0.386 0.000 2.109 613 L HA -0.145 4.194 4.340 -0.003 0.000 0.207 613 L C 1.842 178.213 176.870 -0.832 0.000 1.086 613 L CA 1.325 55.736 54.840 -0.714 0.000 0.760 613 L CB -0.538 41.053 42.059 -0.779 0.000 0.910 613 L HN 0.147 nan 8.230 nan 0.000 0.437 614 F N -1.443 118.414 119.950 -0.156 0.000 2.727 614 F HA 0.338 4.863 4.527 -0.003 0.000 0.302 614 F C 1.847 177.512 175.800 -0.226 0.000 1.107 614 F CA 0.218 58.121 58.000 -0.162 0.000 1.277 614 F CB -0.241 38.687 39.000 -0.122 0.000 1.079 614 F HN 0.096 nan 8.300 nan 0.000 0.594 615 G N 2.489 111.197 108.800 -0.154 0.000 2.627 615 G HA2 -0.421 3.537 3.960 -0.003 0.000 0.312 615 G HA3 -0.421 3.537 3.960 -0.003 0.000 0.312 615 G C 0.561 175.253 174.900 -0.346 0.000 1.299 615 G CA 0.631 45.622 45.100 -0.182 0.000 0.989 615 G HN 0.615 nan 8.290 nan 0.000 0.547 616 N N -0.056 118.622 118.700 -0.037 0.000 2.327 616 N HA 0.320 5.059 4.740 -0.003 0.000 0.231 616 N C 0.393 176.030 175.510 0.211 0.000 1.130 616 N CA 0.328 53.453 53.050 0.125 0.000 0.845 616 N CB 0.282 38.937 38.487 0.279 0.000 1.073 616 N HN 0.410 nan 8.380 nan 0.000 0.496 617 S N 0.753 116.507 115.700 0.091 0.000 2.563 617 S HA 0.084 4.552 4.470 -0.003 0.000 0.284 617 S C 0.242 174.841 174.600 -0.002 0.000 1.331 617 S CA -0.298 57.936 58.200 0.058 0.000 1.047 617 S CB 1.438 64.685 63.200 0.078 0.000 0.859 617 S HN 0.130 nan 8.310 nan 0.000 0.514 618 V N 2.995 122.856 119.914 -0.089 0.000 2.769 618 V HA 0.519 4.637 4.120 -0.003 0.000 0.312 618 V C -0.284 175.669 176.094 -0.235 0.000 1.061 618 V CA -0.734 61.420 62.300 -0.243 0.000 0.931 618 V CB 2.075 33.751 31.823 -0.245 0.000 1.010 618 V HN 0.640 nan 8.190 nan 0.000 0.433 619 V N 4.035 123.733 119.914 -0.360 0.000 2.495 619 V HA 0.715 4.833 4.120 -0.003 0.000 0.298 619 V C -0.238 175.660 176.094 -0.327 0.000 1.031 619 V CA -0.437 61.687 62.300 -0.293 0.000 0.871 619 V CB 1.810 33.446 31.823 -0.313 0.000 0.988 619 V HN 0.791 nan 8.190 nan 0.000 0.432 620 V N 1.404 121.208 119.914 -0.183 0.000 3.102 620 V HA 0.598 4.716 4.120 -0.003 0.000 0.312 620 V C 0.745 176.795 176.094 -0.073 0.000 1.135 620 V CA -0.577 61.644 62.300 -0.132 0.000 1.022 620 V CB 2.007 33.794 31.823 -0.061 0.000 1.056 620 V HN 0.721 nan 8.190 nan 0.000 0.436 621 E N 0.931 121.105 120.200 -0.044 0.000 2.072 621 E HA 0.025 4.374 4.350 -0.003 0.000 0.191 621 E C 0.738 177.329 176.600 -0.016 0.000 0.985 621 E CA 1.819 58.206 56.400 -0.022 0.000 0.801 621 E CB 0.052 29.747 29.700 -0.009 0.000 0.750 621 E HN 0.991 nan 8.360 nan 0.000 0.452 622 T N -3.441 111.107 114.554 -0.011 0.000 2.841 622 T HA 0.267 4.615 4.350 -0.003 0.000 0.296 622 T C 0.697 175.395 174.700 -0.003 0.000 1.166 622 T CA -0.837 61.259 62.100 -0.007 0.000 1.007 622 T CB 1.244 70.111 68.868 -0.002 0.000 1.253 622 T HN -0.015 nan 8.240 nan 0.000 0.511 623 L N 0.440 121.662 121.223 -0.002 0.000 2.042 623 L HA -0.100 4.238 4.340 -0.003 0.000 0.210 623 L C 2.090 178.964 176.870 0.008 0.000 1.076 623 L CA 1.945 56.786 54.840 0.002 0.000 0.749 623 L CB -0.431 41.628 42.059 0.001 0.000 0.893 623 L HN 0.758 nan 8.230 nan 0.000 0.432 624 D N 0.002 120.407 120.400 0.009 0.000 2.123 624 D HA -0.212 4.426 4.640 -0.003 0.000 0.196 624 D C 1.685 177.997 176.300 0.021 0.000 0.992 624 D CA 1.479 55.487 54.000 0.014 0.000 0.833 624 D CB -0.163 40.644 40.800 0.012 0.000 0.954 624 D HN 0.443 nan 8.370 nan 0.000 0.455 625 D N 0.656 121.069 120.400 0.020 0.000 2.117 625 D HA -0.103 4.535 4.640 -0.003 0.000 0.197 625 D C 2.064 178.385 176.300 0.035 0.000 0.987 625 D CA 1.076 55.095 54.000 0.031 0.000 0.829 625 D CB -0.259 40.556 40.800 0.026 0.000 0.961 625 D HN 0.130 nan 8.370 nan 0.000 0.460 626 A N 1.067 123.900 122.820 0.020 0.000 1.858 626 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 626 A C 2.420 180.023 177.584 0.032 0.000 1.190 626 A CA 1.028 53.076 52.037 0.019 0.000 0.617 626 A CB -0.830 18.174 19.000 0.006 0.000 0.827 626 A HN 0.172 nan 8.150 nan 0.000 0.443 627 I N -0.919 119.668 120.570 0.028 0.000 2.163 627 I HA -0.275 3.894 4.170 -0.003 0.000 0.243 627 I C 2.783 178.926 176.117 0.042 0.000 1.085 627 I CA 1.682 63.001 61.300 0.031 0.000 1.347 627 I CB -0.382 37.631 38.000 0.022 0.000 1.044 627 I HN 0.384 nan 8.210 nan 0.000 0.408 628 R N 1.080 121.607 120.500 0.045 0.000 2.083 628 R HA -0.223 4.115 4.340 -0.003 0.000 0.237 628 R C 2.300 178.656 176.300 0.093 0.000 1.137 628 R CA 1.890 58.023 56.100 0.055 0.000 0.951 628 R CB -0.391 29.939 30.300 0.051 0.000 0.851 628 R HN 0.334 nan 8.270 nan 0.000 0.434 629 M N 0.711 120.380 119.600 0.114 0.000 2.117 629 M HA -0.186 4.292 4.480 -0.003 0.000 0.262 629 M C 2.350 178.777 176.300 0.211 0.000 1.065 629 M CA 1.828 57.242 55.300 0.191 0.000 1.114 629 M CB -0.172 32.492 32.600 0.107 0.000 1.361 629 M HN 0.034 nan 8.290 nan 0.000 0.408 630 K N 0.246 120.717 120.400 0.118 0.000 2.147 630 K HA -0.242 4.076 4.320 -0.003 0.000 0.205 630 K C 2.015 178.676 176.600 0.101 0.000 1.049 630 K CA 1.623 57.971 56.287 0.102 0.000 0.936 630 K CB -0.068 32.469 32.500 0.061 0.000 0.722 630 K HN 0.330 nan 8.250 nan 0.000 0.446 631 K N 0.969 121.418 120.400 0.082 0.000 2.021 631 K HA -0.134 4.184 4.320 -0.003 0.000 0.205 631 K C 2.150 178.765 176.600 0.026 0.000 1.047 631 K CA 1.215 57.530 56.287 0.047 0.000 0.943 631 K CB -0.039 32.478 32.500 0.028 0.000 0.725 631 K HN -0.017 nan 8.250 nan 0.000 0.439 632 K N -0.417 119.995 120.400 0.021 0.000 2.152 632 K HA -0.169 4.149 4.320 -0.003 0.000 0.206 632 K C 0.646 177.069 176.600 -0.295 0.000 1.048 632 K CA 1.527 57.727 56.287 -0.145 0.000 0.933 632 K CB 0.028 32.413 32.500 -0.192 0.000 0.721 632 K HN 0.235 nan 8.250 nan 0.000 0.447 633 Y N 0.673 120.979 120.300 0.010 0.000 2.584 633 Y HA 0.180 4.727 4.550 -0.006 0.000 0.254 633 Y C -0.299 175.612 175.900 0.018 0.000 1.177 633 Y CA -0.365 57.744 58.100 0.014 0.000 1.216 633 Y CB 0.408 38.879 38.460 0.018 0.000 1.172 633 Y HN 0.097 nan 8.280 nan 0.000 0.529 634 R N -0.788 119.784 120.500 0.119 0.000 3.266 634 R HA -0.252 4.086 4.340 -0.003 0.000 0.245 634 R C -1.397 174.961 176.300 0.096 0.000 0.941 634 R CA 0.490 56.640 56.100 0.082 0.000 0.638 634 R CB -3.057 27.274 30.300 0.050 0.000 1.019 634 R HN 0.421 nan 8.270 nan 0.000 0.462 635 L N 0.734 122.026 121.223 0.116 0.000 2.416 635 L HA 0.136 4.474 4.340 -0.003 0.000 0.272 635 L C 1.300 178.209 176.870 0.064 0.000 1.161 635 L CA 0.406 55.302 54.840 0.093 0.000 0.845 635 L CB 0.635 42.746 42.059 0.086 0.000 1.119 635 L HN 0.469 nan 8.230 nan 0.000 0.464 636 N N 0.183 118.917 118.700 0.057 0.000 2.205 636 N HA 0.049 4.787 4.740 -0.003 0.000 0.201 636 N C -0.142 175.392 175.510 0.041 0.000 1.128 636 N CA -0.216 52.860 53.050 0.044 0.000 0.867 636 N CB 0.617 39.128 38.487 0.041 0.000 0.996 636 N HN 0.609 nan 8.380 nan 0.000 0.503 637 T N 1.178 115.761 114.554 0.049 0.000 2.860 637 T HA 0.183 4.531 4.350 -0.003 0.000 0.299 637 T C 0.518 175.238 174.700 0.033 0.000 1.045 637 T CA -0.070 62.058 62.100 0.047 0.000 1.071 637 T CB 0.933 69.841 68.868 0.066 0.000 0.985 637 T HN 0.050 nan 8.240 nan 0.000 0.537 638 R N 1.443 121.960 120.500 0.028 0.000 2.390 638 R HA 0.513 4.851 4.340 -0.003 0.000 0.291 638 R C -0.447 175.857 176.300 0.007 0.000 1.070 638 R CA -0.220 55.891 56.100 0.018 0.000 1.014 638 R CB 0.490 30.801 30.300 0.020 0.000 1.007 638 R HN 0.520 nan 8.270 nan 0.000 0.466 639 I N 1.590 122.160 120.570 -0.001 0.000 2.499 639 I HA 0.420 4.588 4.170 -0.003 0.000 0.288 639 I C -0.451 175.653 176.117 -0.022 0.000 1.048 639 I CA -0.736 60.551 61.300 -0.022 0.000 1.062 639 I CB 2.128 40.118 38.000 -0.016 0.000 1.238 639 I HN 0.623 nan 8.210 nan 0.000 0.426 640 A N 3.723 126.519 122.820 -0.041 0.000 2.356 640 A HA 0.896 5.214 4.320 -0.003 0.000 0.323 640 A C -0.136 177.421 177.584 -0.046 0.000 1.119 640 A CA -0.542 51.476 52.037 -0.032 0.000 0.790 640 A CB 1.591 20.576 19.000 -0.024 0.000 1.273 640 A HN 0.703 nan 8.150 nan 0.000 0.452 641 T N -0.753 113.783 114.554 -0.029 0.000 2.952 641 T HA 0.513 4.861 4.350 -0.003 0.000 0.286 641 T C 0.939 175.626 174.700 -0.022 0.000 1.024 641 T CA -0.682 61.400 62.100 -0.029 0.000 1.029 641 T CB 0.625 69.482 68.868 -0.019 0.000 1.094 641 T HN 0.397 nan 8.240 nan 0.000 0.515 642 L N 0.213 121.425 121.223 -0.018 0.000 2.353 642 L HA -0.027 4.311 4.340 -0.003 0.000 0.220 642 L C 1.624 178.483 176.870 -0.018 0.000 1.133 642 L CA 0.990 55.826 54.840 -0.008 0.000 0.798 642 L CB -0.433 41.620 42.059 -0.010 0.000 0.922 642 L HN 0.677 nan 8.230 nan 0.000 0.445 643 D N -0.090 120.299 120.400 -0.018 0.000 2.355 643 D HA 0.058 4.696 4.640 -0.003 0.000 0.218 643 D C 1.628 177.919 176.300 -0.015 0.000 1.004 643 D CA 1.039 55.027 54.000 -0.019 0.000 0.880 643 D CB 0.530 41.320 40.800 -0.017 0.000 0.911 643 D HN 0.345 nan 8.370 nan 0.000 0.528 644 G N 1.038 109.832 108.800 -0.011 0.000 2.144 644 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.218 644 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.218 644 G C -0.067 174.831 174.900 -0.003 0.000 0.988 644 G CA -0.325 44.772 45.100 -0.006 0.000 0.659 644 G HN 0.346 nan 8.290 nan 0.000 0.522 645 E N -0.547 119.649 120.200 -0.006 0.000 2.277 645 E HA 0.769 5.117 4.350 -0.003 0.000 0.274 645 E C -0.119 176.480 176.600 -0.002 0.000 1.022 645 E CA -0.588 55.811 56.400 -0.003 0.000 0.853 645 E CB 2.278 31.976 29.700 -0.004 0.000 1.086 645 E HN 0.310 nan 8.360 nan 0.000 0.397 646 L N 3.475 124.700 121.223 0.002 0.000 2.445 646 L HA 0.596 4.934 4.340 -0.003 0.000 0.262 646 L C -1.445 175.429 176.870 0.006 0.000 0.974 646 L CA -0.680 54.163 54.840 0.004 0.000 0.822 646 L CB 1.270 43.335 42.059 0.010 0.000 1.339 646 L HN 0.657 nan 8.230 nan 0.000 0.409 647 I N 0.600 121.174 120.570 0.007 0.000 2.934 647 I HA 0.881 5.049 4.170 -0.003 0.000 0.306 647 I C -0.695 175.430 176.117 0.013 0.000 1.110 647 I CA -0.322 60.984 61.300 0.010 0.000 1.019 647 I CB 2.327 40.334 38.000 0.012 0.000 1.227 647 I HN 0.649 nan 8.210 nan 0.000 0.434 648 S N 1.627 117.336 115.700 0.015 0.000 2.819 648 S HA 0.544 5.012 4.470 -0.003 0.000 0.299 648 S C 0.756 175.368 174.600 0.021 0.000 1.192 648 S CA -0.258 57.952 58.200 0.018 0.000 0.847 648 S CB 0.807 64.015 63.200 0.014 0.000 1.224 648 S HN 1.037 nan 8.310 nan 0.000 0.537 649 G N -0.050 108.763 108.800 0.023 0.000 2.479 649 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.220 649 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.220 649 G C 0.543 175.455 174.900 0.020 0.000 1.115 649 G CA 0.748 45.862 45.100 0.024 0.000 0.757 649 G HN 1.070 nan 8.290 nan 0.000 0.560 650 R N -1.223 119.287 120.500 0.017 0.000 1.430 650 R HA -0.093 4.245 4.340 -0.003 0.000 0.404 650 R C 0.117 176.425 176.300 0.014 0.000 1.314 650 R CA 0.284 56.392 56.100 0.014 0.000 1.171 650 R CB -1.239 29.070 30.300 0.015 0.000 3.410 650 R HN 0.426 nan 8.270 nan 0.000 0.488 651 G N 3.384 112.191 108.800 0.012 0.000 2.393 651 G HA2 0.629 4.587 3.960 -0.003 0.000 0.311 651 G HA3 0.629 4.587 3.960 -0.003 0.000 0.311 651 G C 0.253 175.160 174.900 0.011 0.000 1.067 651 G CA 0.508 45.614 45.100 0.011 0.000 1.000 651 G HN 1.527 nan 8.290 nan 0.000 0.422 652 A N 2.061 124.888 122.820 0.011 0.000 6.325 652 A HA -0.174 4.144 4.320 -0.003 0.000 0.352 652 A C 0.152 177.742 177.584 0.010 0.000 1.933 652 A CA 0.255 52.298 52.037 0.010 0.000 0.613 652 A CB -1.126 17.880 19.000 0.009 0.000 1.856 652 A HN 1.942 nan 8.150 nan 0.000 0.410 653 I N 1.229 121.804 120.570 0.009 0.000 2.352 653 I HA 0.573 4.741 4.170 -0.003 0.000 0.290 653 I C 0.675 176.797 176.117 0.008 0.000 1.036 653 I CA 0.711 62.016 61.300 0.009 0.000 1.336 653 I CB 0.748 38.753 38.000 0.008 0.000 1.407 653 I HN 1.251 nan 8.210 nan 0.000 0.497 654 T N 2.963 117.522 114.554 0.008 0.000 2.924 654 T HA 0.969 5.317 4.350 -0.003 0.000 0.291 654 T C -0.061 174.644 174.700 0.008 0.000 1.045 654 T CA -0.085 62.020 62.100 0.008 0.000 1.015 654 T CB 1.931 70.804 68.868 0.009 0.000 1.103 654 T HN 1.132 nan 8.240 nan 0.000 0.496 655 G N -0.805 107.999 108.800 0.007 0.000 2.302 655 G HA2 0.502 4.460 3.960 -0.003 0.000 0.276 655 G HA3 0.502 4.460 3.960 -0.003 0.000 0.276 655 G C 0.140 175.044 174.900 0.006 0.000 1.316 655 G CA 0.387 45.492 45.100 0.007 0.000 0.988 655 G HN 2.249 nan 8.290 nan 0.000 0.479 656 G N -1.055 107.748 108.800 0.006 0.000 2.981 656 G HA2 0.131 4.090 3.960 -0.003 0.000 0.199 656 G HA3 0.131 4.090 3.960 -0.003 0.000 0.199 656 G C 0.678 175.581 174.900 0.005 0.000 1.586 656 G CA 0.974 46.077 45.100 0.005 0.000 1.162 656 G HN 1.851 nan 8.290 nan 0.000 0.538 657 R N 0.000 120.503 120.500 0.005 0.000 2.786 657 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 657 R CA 0.000 56.103 56.100 0.005 0.000 0.921 657 R CB 0.000 30.303 30.300 0.005 0.000 0.687 657 R HN 0.000 nan 8.270 nan 0.000 0.535