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 1o7h_1_B DATA FIRST_RESID 502 DATA SEQUENCE MINIQEDKLV SAHDAEEILR FFNCHDSALQ QEATTLLTQE AHLLDIQAYR DATA SEQUENCE AWLEHCVGSE VQYQVISREL RAASERRYKL NEAMNVYNEN FQQLKVRVEH DATA SEQUENCE QLDPQNWGNS PKLRFTRFIT NVQAAMDVND KELLHIRSNV ILHRARRGNQ DATA SEQUENCE VDVFYAARED KWKRGEGGVR KLVQRFVDYP ERILQTHNLM VFL 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 502 M HA 0.000 nan 4.480 nan 0.000 0.227 502 M C 0.000 176.202 176.300 -0.163 0.000 1.140 502 M CA 0.000 55.180 55.300 -0.199 0.000 0.988 502 M CB 0.000 32.354 32.600 -0.410 0.000 1.302 503 I N 2.483 122.967 120.570 -0.143 0.000 2.354 503 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 503 I C -0.570 175.510 176.117 -0.063 0.000 0.989 503 I CA -0.706 60.535 61.300 -0.098 0.000 1.188 503 I CB 1.467 39.411 38.000 -0.093 0.000 1.342 503 I HN 0.318 nan 8.210 nan 0.000 0.457 504 N N 7.400 126.072 118.700 -0.047 0.000 2.501 504 N HA 0.156 4.896 4.740 -0.000 0.000 0.245 504 N C 0.770 176.267 175.510 -0.021 0.000 0.974 504 N CA -0.527 52.504 53.050 -0.031 0.000 0.941 504 N CB 1.119 39.590 38.487 -0.026 0.000 1.122 504 N HN 0.556 nan 8.380 nan 0.000 0.507 505 I N 1.459 122.019 120.570 -0.016 0.000 2.756 505 I HA -0.134 4.036 4.170 -0.000 0.000 0.262 505 I C 1.128 177.244 176.117 -0.002 0.000 1.225 505 I CA 1.077 62.373 61.300 -0.006 0.000 1.472 505 I CB -0.929 37.071 38.000 -0.000 0.000 1.094 505 I HN 0.523 nan 8.210 nan 0.000 0.454 506 Q N 1.231 121.028 119.800 -0.005 0.000 2.245 506 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 506 Q C 1.763 177.761 176.000 -0.003 0.000 0.955 506 Q CA 1.170 56.971 55.803 -0.002 0.000 0.870 506 Q CB 0.119 28.855 28.738 -0.003 0.000 0.945 506 Q HN 0.670 nan 8.270 nan 0.000 0.461 507 E N 0.751 120.947 120.200 -0.007 0.000 2.079 507 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 507 E C 0.214 176.811 176.600 -0.005 0.000 0.961 507 E CA 0.216 56.612 56.400 -0.007 0.000 0.823 507 E CB 0.335 30.029 29.700 -0.011 0.000 0.789 507 E HN 0.082 nan 8.360 nan 0.000 0.459 508 D N 1.434 121.829 120.400 -0.008 0.000 2.551 508 D HA 0.037 4.677 4.640 -0.000 0.000 0.223 508 D C 0.268 176.569 176.300 0.002 0.000 1.144 508 D CA 0.251 54.248 54.000 -0.005 0.000 1.025 508 D CB 0.388 41.181 40.800 -0.011 0.000 1.085 508 D HN 0.018 nan 8.370 nan 0.000 0.506 509 K N 0.643 121.046 120.400 0.004 0.000 2.280 509 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 509 K C 1.530 178.138 176.600 0.013 0.000 1.047 509 K CA 0.714 57.006 56.287 0.008 0.000 0.942 509 K CB 0.338 32.842 32.500 0.007 0.000 0.739 509 K HN 0.362 nan 8.250 nan 0.000 0.457 510 L N 0.675 121.907 121.223 0.014 0.000 2.567 510 L HA 0.064 4.404 4.340 -0.000 0.000 0.225 510 L C 0.166 177.052 176.870 0.027 0.000 1.119 510 L CA -0.194 54.658 54.840 0.020 0.000 0.871 510 L CB 0.305 42.375 42.059 0.018 0.000 1.036 510 L HN -0.141 nan 8.230 nan 0.000 0.459 511 V N 0.533 120.462 119.914 0.024 0.000 2.498 511 V HA 0.133 4.253 4.120 -0.000 0.000 0.279 511 V C 0.752 176.870 176.094 0.040 0.000 1.048 511 V CA -0.568 61.751 62.300 0.032 0.000 0.967 511 V CB 1.284 33.118 31.823 0.018 0.000 0.988 511 V HN 0.338 nan 8.190 nan 0.000 0.473 512 S N 4.381 120.117 115.700 0.061 0.000 2.592 512 S HA 0.439 4.909 4.470 -0.000 0.000 0.271 512 S C 1.346 175.989 174.600 0.071 0.000 1.326 512 S CA 0.040 58.286 58.200 0.077 0.000 1.024 512 S CB 1.544 64.814 63.200 0.118 0.000 0.921 512 S HN 1.064 nan 8.310 nan 0.000 0.527 513 A N 1.980 124.840 122.820 0.068 0.000 1.908 513 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 513 A C 2.199 179.819 177.584 0.059 0.000 1.181 513 A CA 1.835 53.901 52.037 0.048 0.000 0.627 513 A CB -1.565 17.462 19.000 0.044 0.000 0.818 513 A HN 1.086 nan 8.150 nan 0.000 0.445 514 H N -0.059 119.019 119.070 0.013 0.000 2.319 514 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 514 H C 1.451 176.800 175.328 0.035 0.000 1.092 514 H CA 2.043 58.099 56.048 0.013 0.000 1.302 514 H CB -0.133 29.637 29.762 0.014 0.000 1.373 514 H HN 0.400 nan 8.280 nan 0.000 0.497 515 D N 0.536 120.980 120.400 0.073 0.000 2.104 515 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 515 D C 2.304 178.593 176.300 -0.018 0.000 0.994 515 D CA 1.341 55.366 54.000 0.040 0.000 0.830 515 D CB -0.588 40.278 40.800 0.110 0.000 0.959 515 D HN 0.492 nan 8.370 nan 0.000 0.452 516 A N 0.953 123.763 122.820 -0.017 0.000 1.908 516 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 516 A C 2.076 179.620 177.584 -0.068 0.000 1.181 516 A CA 1.657 53.673 52.037 -0.036 0.000 0.627 516 A CB -0.572 18.410 19.000 -0.031 0.000 0.818 516 A HN 0.230 nan 8.150 nan 0.000 0.445 517 E N -0.480 119.657 120.200 -0.104 0.000 2.058 517 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 517 E C 2.049 178.546 176.600 -0.172 0.000 0.997 517 E CA 1.274 57.588 56.400 -0.143 0.000 0.801 517 E CB -0.142 29.452 29.700 -0.176 0.000 0.746 517 E HN 0.510 nan 8.360 nan 0.000 0.450 518 E N 0.600 120.678 120.200 -0.203 0.000 2.110 518 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 518 E C 2.095 178.721 176.600 0.042 0.000 0.988 518 E CA 0.591 56.915 56.400 -0.126 0.000 0.804 518 E CB -0.185 29.479 29.700 -0.060 0.000 0.745 518 E HN 0.323 nan 8.360 nan 0.000 0.458 519 I N 0.637 121.270 120.570 0.106 0.000 2.546 519 I HA -0.211 3.958 4.170 -0.000 0.000 0.255 519 I C 2.150 178.411 176.117 0.241 0.000 1.163 519 I CA 0.276 61.741 61.300 0.274 0.000 1.457 519 I CB 0.142 38.264 38.000 0.204 0.000 1.092 519 I HN 0.050 nan 8.210 nan 0.000 0.434 520 L N 1.695 122.941 121.223 0.038 0.000 2.093 520 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 520 L C 2.659 179.516 176.870 -0.021 0.000 1.085 520 L CA 1.748 56.593 54.840 0.008 0.000 0.755 520 L CB -0.736 41.287 42.059 -0.060 0.000 0.904 520 L HN 0.268 nan 8.230 nan 0.000 0.435 521 R N -1.774 118.603 120.500 -0.206 0.000 2.189 521 R HA -0.130 4.210 4.340 -0.000 0.000 0.223 521 R C 1.575 177.654 176.300 -0.369 0.000 1.092 521 R CA 1.652 57.525 56.100 -0.379 0.000 0.989 521 R CB -0.768 29.132 30.300 -0.668 0.000 0.876 521 R HN 0.335 nan 8.270 nan 0.000 0.457 522 F N -0.648 119.358 119.950 0.093 0.000 2.698 522 F HA 0.251 4.777 4.527 -0.000 0.000 0.295 522 F C 1.427 177.269 175.800 0.069 0.000 1.124 522 F CA -0.167 57.877 58.000 0.073 0.000 1.426 522 F CB -0.112 38.922 39.000 0.057 0.000 1.120 522 F HN -0.150 nan 8.300 nan 0.000 0.583 523 F N 0.611 120.657 119.950 0.161 0.000 2.367 523 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 523 F C 2.069 177.918 175.800 0.082 0.000 1.094 523 F CA 0.787 58.857 58.000 0.117 0.000 1.409 523 F CB -0.313 38.732 39.000 0.076 0.000 1.064 523 F HN -0.114 nan 8.300 nan 0.000 0.528 524 N N -0.520 118.307 118.700 0.213 0.000 2.081 524 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 524 N C 0.493 176.064 175.510 0.101 0.000 1.053 524 N CA 1.087 54.213 53.050 0.128 0.000 0.846 524 N CB -0.764 37.766 38.487 0.072 0.000 1.032 524 N HN 0.152 nan 8.380 nan 0.000 0.431 525 C N 2.901 122.252 119.300 0.085 0.000 2.251 525 C HA 0.253 4.712 4.460 -0.000 0.000 0.323 525 C C -0.226 174.826 174.990 0.103 0.000 1.241 525 C CA -0.868 58.197 59.018 0.078 0.000 1.601 525 C CB -1.247 26.518 27.740 0.042 0.000 2.251 525 C HN 0.361 nan 8.230 nan 0.000 0.488 526 H N 4.956 124.042 119.070 0.028 0.000 2.741 526 H HA 0.228 4.784 4.556 -0.000 0.000 0.282 526 H C -0.611 174.730 175.328 0.020 0.000 1.122 526 H CA 0.354 56.415 56.048 0.022 0.000 1.293 526 H CB 0.743 30.499 29.762 -0.009 0.000 1.415 526 H HN 0.755 nan 8.280 nan 0.000 0.472 527 D N 3.463 123.743 120.400 -0.200 0.000 2.456 527 D HA -0.018 4.622 4.640 -0.000 0.000 0.219 527 D C 1.041 177.221 176.300 -0.201 0.000 1.126 527 D CA 0.043 53.974 54.000 -0.116 0.000 0.890 527 D CB 1.102 41.860 40.800 -0.071 0.000 1.025 527 D HN 0.541 nan 8.370 nan 0.000 0.511 528 S N 2.724 118.387 115.700 -0.062 0.000 2.402 528 S HA -0.205 4.265 4.470 -0.000 0.000 0.233 528 S C 1.781 176.360 174.600 -0.035 0.000 1.030 528 S CA 1.608 59.805 58.200 -0.004 0.000 1.003 528 S CB 0.144 63.409 63.200 0.109 0.000 0.813 528 S HN 0.608 nan 8.310 nan 0.000 0.477 529 A N 0.116 122.915 122.820 -0.034 0.000 2.072 529 A HA 0.217 4.536 4.320 -0.000 0.000 0.216 529 A C 1.938 179.493 177.584 -0.048 0.000 1.156 529 A CA 0.649 52.668 52.037 -0.029 0.000 0.701 529 A CB -0.402 18.588 19.000 -0.017 0.000 0.816 529 A HN 0.496 nan 8.150 nan 0.000 0.458 530 L N -0.575 120.607 121.223 -0.069 0.000 2.109 530 L HA -0.096 4.243 4.340 -0.000 0.000 0.207 530 L C 2.466 179.282 176.870 -0.089 0.000 1.086 530 L CA 1.856 56.654 54.840 -0.071 0.000 0.760 530 L CB -0.529 41.491 42.059 -0.065 0.000 0.910 530 L HN 0.494 nan 8.230 nan 0.000 0.437 531 Q N -0.937 118.791 119.800 -0.121 0.000 2.170 531 Q HA -0.248 4.092 4.340 -0.000 0.000 0.203 531 Q C 2.111 178.066 176.000 -0.075 0.000 0.976 531 Q CA 1.550 57.286 55.803 -0.111 0.000 0.858 531 Q CB 0.195 28.851 28.738 -0.137 0.000 0.907 531 Q HN 0.488 nan 8.270 nan 0.000 0.433 532 Q N 0.497 120.261 119.800 -0.059 0.000 2.083 532 Q HA -0.105 4.234 4.340 -0.000 0.000 0.198 532 Q C 1.711 177.675 176.000 -0.059 0.000 0.969 532 Q CA 1.536 57.313 55.803 -0.044 0.000 0.838 532 Q CB -0.054 28.669 28.738 -0.025 0.000 0.900 532 Q HN 0.444 nan 8.270 nan 0.000 0.436 533 E N -0.408 119.751 120.200 -0.069 0.000 2.038 533 E HA -0.251 4.098 4.350 -0.000 0.000 0.195 533 E C 1.762 178.276 176.600 -0.143 0.000 1.000 533 E CA 1.197 57.545 56.400 -0.087 0.000 0.803 533 E CB -0.168 29.484 29.700 -0.081 0.000 0.750 533 E HN 0.354 nan 8.360 nan 0.000 0.448 534 A N 0.392 123.115 122.820 -0.160 0.000 1.892 534 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 534 A C 2.436 179.900 177.584 -0.200 0.000 1.188 534 A CA 2.289 54.185 52.037 -0.234 0.000 0.631 534 A CB -1.172 17.726 19.000 -0.170 0.000 0.822 534 A HN 0.397 nan 8.150 nan 0.000 0.447 535 T N -0.192 114.291 114.554 -0.118 0.000 2.652 535 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 535 T C 2.046 176.705 174.700 -0.070 0.000 1.039 535 T CA 2.063 64.118 62.100 -0.076 0.000 1.153 535 T CB -0.639 68.202 68.868 -0.045 0.000 0.863 535 T HN 0.600 nan 8.240 nan 0.000 0.428 536 T N 2.511 117.023 114.554 -0.070 0.000 2.684 536 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 536 T C 2.012 176.675 174.700 -0.061 0.000 1.036 536 T CA 0.964 63.037 62.100 -0.046 0.000 1.148 536 T CB -0.544 68.302 68.868 -0.037 0.000 0.863 536 T HN 0.229 nan 8.240 nan 0.000 0.436 537 L N 0.357 121.487 121.223 -0.154 0.000 2.012 537 L HA -0.089 4.250 4.340 -0.000 0.000 0.210 537 L C 2.536 179.316 176.870 -0.150 0.000 1.073 537 L CA 1.322 56.021 54.840 -0.236 0.000 0.748 537 L CB -0.601 41.071 42.059 -0.644 0.000 0.891 537 L HN 0.266 nan 8.230 nan 0.000 0.431 538 L N -1.196 119.930 121.223 -0.162 0.000 2.093 538 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 538 L C 2.568 179.474 176.870 0.060 0.000 1.085 538 L CA 1.230 56.070 54.840 -0.001 0.000 0.755 538 L CB -0.842 41.211 42.059 -0.009 0.000 0.904 538 L HN 0.274 nan 8.230 nan 0.000 0.435 539 T N -0.898 113.672 114.554 0.026 0.000 2.777 539 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 539 T C 1.921 176.676 174.700 0.091 0.000 1.040 539 T CA 1.159 63.285 62.100 0.043 0.000 1.141 539 T CB -0.114 68.766 68.868 0.019 0.000 0.868 539 T HN 0.371 nan 8.240 nan 0.000 0.444 540 Q N 0.535 120.392 119.800 0.096 0.000 2.084 540 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 540 Q C 2.429 178.526 176.000 0.162 0.000 0.978 540 Q CA 1.151 57.024 55.803 0.117 0.000 0.844 540 Q CB -0.148 28.642 28.738 0.086 0.000 0.898 540 Q HN 0.609 nan 8.270 nan 0.000 0.426 541 E N 0.606 120.940 120.200 0.223 0.000 2.077 541 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 541 E C 1.884 178.606 176.600 0.203 0.000 0.989 541 E CA 0.983 57.583 56.400 0.334 0.000 0.800 541 E CB -0.019 29.983 29.700 0.503 0.000 0.746 541 E HN 0.311 nan 8.360 nan 0.000 0.452 542 A N 0.394 123.299 122.820 0.142 0.000 1.930 542 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 542 A C 1.998 179.611 177.584 0.050 0.000 1.175 542 A CA 1.668 53.739 52.037 0.057 0.000 0.627 542 A CB -0.862 18.157 19.000 0.032 0.000 0.815 542 A HN 0.538 nan 8.150 nan 0.000 0.443 543 H N -0.465 118.587 119.070 -0.031 0.000 2.321 543 H HA -0.040 4.516 4.556 -0.000 0.000 0.300 543 H C 1.960 177.245 175.328 -0.073 0.000 1.087 543 H CA 1.386 57.402 56.048 -0.054 0.000 1.319 543 H CB -0.077 29.661 29.762 -0.039 0.000 1.379 543 H HN 0.400 nan 8.280 nan 0.000 0.501 544 L N 0.379 121.628 121.223 0.042 0.000 2.012 544 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 544 L C 2.634 179.410 176.870 -0.158 0.000 1.073 544 L CA 0.937 55.742 54.840 -0.058 0.000 0.748 544 L CB -0.357 41.723 42.059 0.034 0.000 0.891 544 L HN 0.361 nan 8.230 nan 0.000 0.431 545 L N -0.601 120.504 121.223 -0.197 0.000 2.046 545 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 545 L C 2.206 178.845 176.870 -0.385 0.000 1.077 545 L CA 1.075 55.668 54.840 -0.412 0.000 0.747 545 L CB -0.596 41.211 42.059 -0.419 0.000 0.896 545 L HN 0.262 nan 8.230 nan 0.000 0.432 546 D N 0.318 120.617 120.400 -0.169 0.000 2.178 546 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 546 D C 1.909 178.192 176.300 -0.028 0.000 0.980 546 D CA 1.313 55.279 54.000 -0.057 0.000 0.842 546 D CB -0.030 40.763 40.800 -0.013 0.000 0.948 546 D HN 0.520 nan 8.370 nan 0.000 0.472 547 I N -2.418 118.116 120.570 -0.061 0.000 3.793 547 I HA 0.149 4.319 4.170 -0.000 0.000 0.315 547 I C -0.222 175.794 176.117 -0.168 0.000 1.275 547 I CA 0.010 61.282 61.300 -0.048 0.000 1.214 547 I CB -0.153 37.846 38.000 -0.003 0.000 1.018 547 I HN -0.177 nan 8.210 nan 0.000 0.439 548 Q N 0.670 120.233 119.800 -0.394 0.000 2.502 548 Q HA -0.181 4.159 4.340 -0.000 0.000 0.273 548 Q C 0.540 176.127 176.000 -0.687 0.000 1.127 548 Q CA 0.512 55.840 55.803 -0.790 0.000 0.952 548 Q CB -1.677 26.851 28.738 -0.351 0.000 1.333 548 Q HN 0.782 nan 8.270 nan 0.000 0.494 549 A N -0.038 122.512 122.820 -0.449 0.000 3.118 549 A HA 0.294 4.614 4.320 -0.000 0.000 0.256 549 A C 0.491 178.010 177.584 -0.108 0.000 1.667 549 A CA -0.245 51.671 52.037 -0.202 0.000 1.338 549 A CB -0.582 18.346 19.000 -0.120 0.000 1.127 549 A HN 0.466 nan 8.150 nan 0.000 0.634 550 Y N 0.055 120.381 120.300 0.044 0.000 2.256 550 Y HA -0.261 4.288 4.550 -0.000 0.000 0.288 550 Y C 2.593 178.592 175.900 0.165 0.000 1.155 550 Y CA 1.801 59.970 58.100 0.115 0.000 1.203 550 Y CB -0.108 38.408 38.460 0.093 0.000 0.980 550 Y HN 0.477 nan 8.280 nan 0.000 0.530 551 R N -0.166 120.470 120.500 0.226 0.000 2.073 551 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 551 R C 2.600 178.975 176.300 0.126 0.000 1.120 551 R CA 0.967 57.154 56.100 0.146 0.000 0.967 551 R CB -0.571 29.787 30.300 0.097 0.000 0.862 551 R HN 0.309 nan 8.270 nan 0.000 0.436 552 A N 0.792 123.677 122.820 0.109 0.000 1.908 552 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 552 A C 1.861 179.542 177.584 0.161 0.000 1.181 552 A CA 1.326 53.419 52.037 0.093 0.000 0.627 552 A CB -0.862 18.157 19.000 0.031 0.000 0.818 552 A HN 0.591 nan 8.150 nan 0.000 0.445 553 W N 0.413 121.706 121.300 -0.011 0.000 2.315 553 W HA -0.220 4.440 4.660 -0.000 0.000 0.323 553 W C 1.679 178.192 176.519 -0.010 0.000 1.233 553 W CA 1.953 59.290 57.345 -0.012 0.000 1.267 553 W CB -0.739 28.684 29.460 -0.062 0.000 1.160 553 W HN 0.248 nan 8.180 nan 0.000 0.474 554 L N 1.192 122.350 121.223 -0.108 0.000 2.042 554 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 554 L C 2.377 179.186 176.870 -0.102 0.000 1.076 554 L CA 2.343 56.968 54.840 -0.359 0.000 0.749 554 L CB -1.486 40.443 42.059 -0.217 0.000 0.893 554 L HN 0.181 nan 8.230 nan 0.000 0.432 555 E N -2.163 118.049 120.200 0.020 0.000 2.072 555 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 555 E C 1.785 178.411 176.600 0.044 0.000 0.985 555 E CA 1.366 57.801 56.400 0.059 0.000 0.801 555 E CB -0.056 29.690 29.700 0.077 0.000 0.750 555 E HN 0.598 nan 8.360 nan 0.000 0.452 556 H N -1.929 117.117 119.070 -0.041 0.000 2.750 556 H HA 0.171 4.727 4.556 -0.000 0.000 0.263 556 H C 1.210 176.531 175.328 -0.012 0.000 0.964 556 H CA 0.538 56.578 56.048 -0.014 0.000 1.205 556 H CB 0.458 30.233 29.762 0.020 0.000 1.454 556 H HN 0.087 nan 8.280 nan 0.000 0.503 557 C N 0.008 119.272 119.300 -0.061 0.000 3.364 557 C HA 0.411 4.871 4.460 -0.000 0.000 0.340 557 C C 0.045 174.788 174.990 -0.412 0.000 1.336 557 C CA -0.467 58.494 59.018 -0.096 0.000 1.778 557 C CB 0.519 28.258 27.740 -0.002 0.000 2.398 557 C HN 0.158 nan 8.230 nan 0.000 0.667 558 V N 1.814 121.434 119.914 -0.490 0.000 2.417 558 V HA 0.664 4.784 4.120 -0.000 0.000 0.291 558 V C 0.639 176.610 176.094 -0.205 0.000 1.024 558 V CA -0.113 61.893 62.300 -0.490 0.000 0.861 558 V CB 1.069 32.448 31.823 -0.740 0.000 0.985 558 V HN 0.434 nan 8.190 nan 0.000 0.436 559 G N 2.276 110.941 108.800 -0.226 0.000 2.503 559 G HA2 0.354 4.314 3.960 -0.000 0.000 0.257 559 G HA3 0.354 4.314 3.960 -0.000 0.000 0.257 559 G C 1.082 175.887 174.900 -0.159 0.000 1.214 559 G CA 0.306 45.294 45.100 -0.186 0.000 0.839 559 G HN 0.939 nan 8.290 nan 0.000 0.559 560 S N 0.214 115.724 115.700 -0.318 0.000 2.442 560 S HA -0.063 4.407 4.470 -0.000 0.000 0.236 560 S C 1.165 175.667 174.600 -0.164 0.000 1.007 560 S CA 1.147 59.075 58.200 -0.453 0.000 0.965 560 S CB 0.097 63.011 63.200 -0.476 0.000 0.773 560 S HN 0.533 nan 8.310 nan 0.000 0.504 561 E N 1.242 121.376 120.200 -0.109 0.000 2.451 561 E HA 0.295 4.644 4.350 -0.000 0.000 0.194 561 E C 0.159 176.745 176.600 -0.023 0.000 1.027 561 E CA -0.215 56.153 56.400 -0.053 0.000 0.914 561 E CB 0.550 30.213 29.700 -0.061 0.000 1.054 561 E HN 0.411 nan 8.360 nan 0.000 0.461 562 V N 1.672 121.580 119.914 -0.010 0.000 2.901 562 V HA -0.100 4.020 4.120 -0.000 0.000 0.307 562 V C 0.093 176.209 176.094 0.036 0.000 1.084 562 V CA 0.655 62.947 62.300 -0.013 0.000 1.184 562 V CB 1.008 32.811 31.823 -0.033 0.000 0.941 562 V HN 0.234 nan 8.190 nan 0.000 0.493 563 Q N 5.564 125.391 119.800 0.044 0.000 2.341 563 Q HA 0.319 4.659 4.340 -0.000 0.000 0.268 563 Q C -1.754 174.328 176.000 0.137 0.000 1.013 563 Q CA -0.698 55.160 55.803 0.092 0.000 0.798 563 Q CB 1.350 30.134 28.738 0.077 0.000 1.253 563 Q HN 0.858 nan 8.270 nan 0.000 0.457 564 Y N 3.752 124.079 120.300 0.046 0.000 2.491 564 Y HA 0.306 4.855 4.550 -0.000 0.000 0.334 564 Y C -1.094 174.878 175.900 0.119 0.000 0.969 564 Y CA -0.328 57.804 58.100 0.052 0.000 1.241 564 Y CB 1.205 39.676 38.460 0.018 0.000 1.105 564 Y HN 0.635 nan 8.280 nan 0.000 0.503 565 Q N 5.074 124.821 119.800 -0.088 0.000 2.340 565 Q HA 0.696 5.036 4.340 -0.000 0.000 0.268 565 Q C -2.000 173.934 176.000 -0.109 0.000 1.031 565 Q CA -0.874 54.954 55.803 0.041 0.000 0.804 565 Q CB 1.874 30.734 28.738 0.203 0.000 1.286 565 Q HN 0.566 nan 8.270 nan 0.000 0.448 566 V N 6.116 126.041 119.914 0.019 0.000 2.482 566 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 566 V C -0.170 175.953 176.094 0.050 0.000 1.026 566 V CA -0.633 61.659 62.300 -0.013 0.000 0.856 566 V CB 1.280 33.193 31.823 0.150 0.000 1.001 566 V HN 0.752 nan 8.190 nan 0.000 0.424 567 I N 1.473 122.031 120.570 -0.020 0.000 2.822 567 I HA 0.888 5.058 4.170 -0.000 0.000 0.312 567 I C -0.065 176.102 176.117 0.083 0.000 1.011 567 I CA -0.379 60.956 61.300 0.058 0.000 1.105 567 I CB 2.301 40.368 38.000 0.112 0.000 1.291 567 I HN 0.524 nan 8.210 nan 0.000 0.474 568 S N 3.225 118.980 115.700 0.093 0.000 2.774 568 S HA 0.440 4.910 4.470 -0.000 0.000 0.297 568 S C -0.578 174.077 174.600 0.092 0.000 1.143 568 S CA -0.769 57.495 58.200 0.107 0.000 1.090 568 S CB 0.661 63.918 63.200 0.095 0.000 1.019 568 S HN 0.751 nan 8.310 nan 0.000 0.482 569 R N 2.932 123.488 120.500 0.093 0.000 2.340 569 R HA 0.222 4.562 4.340 -0.000 0.000 0.300 569 R C 0.160 176.505 176.300 0.076 0.000 1.069 569 R CA -0.328 55.823 56.100 0.085 0.000 0.984 569 R CB 0.616 30.967 30.300 0.085 0.000 1.003 569 R HN 0.750 nan 8.270 nan 0.000 0.459 570 E N 3.330 123.575 120.200 0.076 0.000 2.384 570 E HA -0.018 4.331 4.350 -0.000 0.000 0.266 570 E C -0.648 175.988 176.600 0.059 0.000 1.012 570 E CA -0.580 55.861 56.400 0.069 0.000 0.901 570 E CB 0.584 30.337 29.700 0.087 0.000 0.967 570 E HN 0.253 nan 8.360 nan 0.000 0.435 571 L N 5.490 126.737 121.223 0.041 0.000 2.418 571 L HA 0.195 4.535 4.340 -0.000 0.000 0.274 571 L C 0.273 177.153 176.870 0.017 0.000 1.135 571 L CA 0.799 55.656 54.840 0.028 0.000 0.870 571 L CB 0.036 42.105 42.059 0.016 0.000 1.154 571 L HN 0.545 nan 8.230 nan 0.000 0.462 572 R N 2.259 122.773 120.500 0.023 0.000 2.808 572 R HA 0.701 5.041 4.340 -0.000 0.000 0.272 572 R C -0.646 175.662 176.300 0.012 0.000 0.995 572 R CA -1.075 55.034 56.100 0.014 0.000 0.917 572 R CB 1.497 31.829 30.300 0.054 0.000 1.217 572 R HN 0.593 nan 8.270 nan 0.000 0.471 573 A N 0.909 123.730 122.820 0.001 0.000 2.565 573 A HA 0.269 4.589 4.320 -0.000 0.000 0.237 573 A C 1.354 178.948 177.584 0.018 0.000 1.053 573 A CA 0.748 52.788 52.037 0.005 0.000 0.755 573 A CB 0.124 19.123 19.000 -0.001 0.000 0.980 573 A HN 0.879 nan 8.150 nan 0.000 0.506 574 A N 2.048 124.877 122.820 0.016 0.000 1.978 574 A HA -0.039 4.280 4.320 -0.000 0.000 0.220 574 A C 1.982 179.579 177.584 0.022 0.000 1.170 574 A CA 2.089 54.138 52.037 0.020 0.000 0.636 574 A CB -0.567 18.442 19.000 0.016 0.000 0.810 574 A HN 1.820 nan 8.150 nan 0.000 0.448 575 S N -0.591 115.120 115.700 0.018 0.000 2.573 575 S HA 0.314 4.783 4.470 -0.000 0.000 0.244 575 S C -0.055 174.560 174.600 0.024 0.000 0.984 575 S CA -0.054 58.157 58.200 0.019 0.000 1.001 575 S CB -0.133 63.075 63.200 0.014 0.000 0.788 575 S HN 0.392 nan 8.310 nan 0.000 0.456 576 E N 2.619 122.838 120.200 0.032 0.000 2.229 576 E HA 0.371 4.720 4.350 -0.000 0.000 0.283 576 E C 0.896 177.530 176.600 0.056 0.000 1.030 576 E CA -0.382 56.046 56.400 0.046 0.000 0.836 576 E CB 0.580 30.314 29.700 0.056 0.000 1.068 576 E HN 0.378 nan 8.360 nan 0.000 0.401 577 R N 4.562 125.097 120.500 0.058 0.000 2.519 577 R HA 0.283 4.623 4.340 -0.000 0.000 0.375 577 R C 0.345 176.678 176.300 0.054 0.000 0.926 577 R CA -0.040 56.090 56.100 0.051 0.000 1.166 577 R CB 0.027 30.348 30.300 0.035 0.000 1.626 577 R HN 0.454 nan 8.270 nan 0.000 0.529 578 R N -0.539 120.008 120.500 0.078 0.000 2.164 578 R HA 0.200 4.540 4.340 -0.000 0.000 0.198 578 R C -0.237 176.125 176.300 0.103 0.000 1.028 578 R CA 0.101 56.248 56.100 0.077 0.000 1.083 578 R CB 0.124 30.471 30.300 0.078 0.000 1.026 578 R HN -0.025 nan 8.270 nan 0.000 0.514 579 Y N 2.772 123.078 120.300 0.010 0.000 2.587 579 Y HA 0.004 4.554 4.550 -0.000 0.000 0.344 579 Y C -0.047 175.860 175.900 0.012 0.000 1.061 579 Y CA 0.529 58.635 58.100 0.010 0.000 1.370 579 Y CB 0.356 38.823 38.460 0.011 0.000 1.163 579 Y HN -0.178 nan 8.280 nan 0.000 0.527 580 K N 5.869 126.086 120.400 -0.304 0.000 2.934 580 K HA 0.206 4.526 4.320 -0.000 0.000 0.210 580 K C -1.212 175.222 176.600 -0.276 0.000 1.122 580 K CA -0.357 55.809 56.287 -0.202 0.000 1.033 580 K CB 0.396 32.837 32.500 -0.098 0.000 0.779 580 K HN 0.381 nan 8.250 nan 0.000 0.459 581 L N 0.986 121.918 121.223 -0.486 0.000 2.416 581 L HA 0.213 4.553 4.340 -0.000 0.000 0.262 581 L C 0.118 176.914 176.870 -0.123 0.000 1.093 581 L CA -0.454 54.201 54.840 -0.308 0.000 0.801 581 L CB 0.418 42.245 42.059 -0.386 0.000 1.191 581 L HN 0.226 nan 8.230 nan 0.000 0.459 582 N N 1.093 119.759 118.700 -0.055 0.000 1.923 582 N HA -0.145 4.595 4.740 -0.000 0.000 0.305 582 N C 0.491 176.023 175.510 0.036 0.000 1.339 582 N CA 0.393 53.442 53.050 -0.001 0.000 0.825 582 N CB 0.170 38.664 38.487 0.012 0.000 1.095 582 N HN 0.566 nan 8.380 nan 0.000 0.498 583 E N 1.150 121.376 120.200 0.044 0.000 2.152 583 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 583 E C 0.241 176.887 176.600 0.078 0.000 0.983 583 E CA 0.655 57.099 56.400 0.072 0.000 0.818 583 E CB 0.260 29.997 29.700 0.063 0.000 0.758 583 E HN 0.667 nan 8.360 nan 0.000 0.467 584 A N 0.525 123.387 122.820 0.070 0.000 2.515 584 A HA 0.634 4.954 4.320 -0.000 0.000 0.296 584 A C -0.819 176.806 177.584 0.067 0.000 1.094 584 A CA -0.918 51.165 52.037 0.077 0.000 0.718 584 A CB 1.090 20.147 19.000 0.096 0.000 1.307 584 A HN 0.086 nan 8.150 nan 0.000 0.408 585 M N 0.046 119.685 119.600 0.065 0.000 2.705 585 M HA 0.597 5.077 4.480 -0.000 0.000 0.311 585 M C -0.871 175.465 176.300 0.060 0.000 1.214 585 M CA -0.633 54.699 55.300 0.052 0.000 0.920 585 M CB 0.817 33.440 32.600 0.037 0.000 1.687 585 M HN 0.341 nan 8.290 nan 0.000 0.481 586 N N 0.770 119.501 118.700 0.052 0.000 2.439 586 N HA 0.282 5.022 4.740 -0.000 0.000 0.249 586 N C 0.489 176.013 175.510 0.024 0.000 1.003 586 N CA -0.225 52.864 53.050 0.064 0.000 0.942 586 N CB 1.734 40.268 38.487 0.078 0.000 1.115 586 N HN 0.635 nan 8.380 nan 0.000 0.505 587 V N 2.282 122.210 119.914 0.022 0.000 2.427 587 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 587 V C -0.071 175.915 176.094 -0.180 0.000 1.051 587 V CA 1.459 63.713 62.300 -0.078 0.000 1.048 587 V CB -0.469 31.333 31.823 -0.034 0.000 0.666 587 V HN 0.553 nan 8.190 nan 0.000 0.456 588 Y N -0.884 119.448 120.300 0.054 0.000 2.492 588 Y HA 0.594 5.144 4.550 -0.000 0.000 0.346 588 Y C -0.050 175.919 175.900 0.115 0.000 0.997 588 Y CA -0.964 57.208 58.100 0.121 0.000 1.025 588 Y CB 1.781 40.388 38.460 0.246 0.000 1.263 588 Y HN -0.028 nan 8.280 nan 0.000 0.454 589 N N 2.002 120.876 118.700 0.291 0.000 2.884 589 N HA 0.095 4.835 4.740 -0.000 0.000 0.211 589 N C -1.991 173.639 175.510 0.199 0.000 1.442 589 N CA -0.290 52.888 53.050 0.214 0.000 0.757 589 N CB 0.413 38.984 38.487 0.140 0.000 1.461 589 N HN 0.515 nan 8.380 nan 0.000 0.557 590 E N 0.443 120.802 120.200 0.265 0.000 2.191 590 E HA 0.333 4.682 4.350 -0.000 0.000 0.274 590 E C 0.051 176.739 176.600 0.147 0.000 0.948 590 E CA -0.631 55.892 56.400 0.205 0.000 0.802 590 E CB 1.327 31.175 29.700 0.248 0.000 1.137 590 E HN 0.627 nan 8.360 nan 0.000 0.397 591 N N 0.550 119.309 118.700 0.098 0.000 2.491 591 N HA 0.104 4.844 4.740 -0.000 0.000 0.279 591 N C 0.538 176.089 175.510 0.068 0.000 1.236 591 N CA -0.708 52.396 53.050 0.089 0.000 0.982 591 N CB 0.372 38.908 38.487 0.082 0.000 1.194 591 N HN 0.395 nan 8.380 nan 0.000 0.582 592 F N -0.333 119.585 119.950 -0.053 0.000 2.120 592 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 592 F C 2.297 178.057 175.800 -0.066 0.000 1.095 592 F CA 1.746 59.687 58.000 -0.097 0.000 1.249 592 F CB 0.024 38.955 39.000 -0.116 0.000 0.995 592 F HN 0.491 nan 8.300 nan 0.000 0.480 593 Q N 0.265 120.150 119.800 0.142 0.000 2.167 593 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 593 Q C 2.159 178.147 176.000 -0.019 0.000 0.970 593 Q CA 1.640 57.485 55.803 0.070 0.000 0.855 593 Q CB -0.184 28.611 28.738 0.095 0.000 0.911 593 Q HN 0.599 nan 8.270 nan 0.000 0.438 594 Q N -0.230 119.566 119.800 -0.007 0.000 2.079 594 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 594 Q C 2.284 178.275 176.000 -0.014 0.000 0.974 594 Q CA 0.962 56.769 55.803 0.006 0.000 0.840 594 Q CB 0.018 28.785 28.738 0.048 0.000 0.898 594 Q HN 0.328 nan 8.270 nan 0.000 0.430 595 L N 0.535 121.702 121.223 -0.094 0.000 2.042 595 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 595 L C 2.423 179.206 176.870 -0.145 0.000 1.076 595 L CA 1.247 56.005 54.840 -0.137 0.000 0.749 595 L CB -0.395 41.419 42.059 -0.409 0.000 0.893 595 L HN 0.135 nan 8.230 nan 0.000 0.432 596 K N 0.214 120.457 120.400 -0.262 0.000 2.097 596 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 596 K C 1.847 178.416 176.600 -0.052 0.000 1.049 596 K CA 1.205 57.382 56.287 -0.184 0.000 0.933 596 K CB -0.255 32.141 32.500 -0.174 0.000 0.717 596 K HN 0.021 nan 8.250 nan 0.000 0.442 597 V N 1.252 121.149 119.914 -0.030 0.000 2.287 597 V HA -0.260 3.859 4.120 -0.000 0.000 0.248 597 V C 2.372 178.477 176.094 0.018 0.000 1.053 597 V CA 2.197 64.495 62.300 -0.003 0.000 1.027 597 V CB -0.470 31.348 31.823 -0.009 0.000 0.646 597 V HN 0.354 nan 8.190 nan 0.000 0.447 598 R N -0.632 119.885 120.500 0.029 0.000 2.096 598 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 598 R C 2.215 178.540 176.300 0.043 0.000 1.127 598 R CA 1.344 57.471 56.100 0.046 0.000 0.968 598 R CB -0.523 29.854 30.300 0.128 0.000 0.861 598 R HN 0.406 nan 8.270 nan 0.000 0.440 599 V N 1.412 121.358 119.914 0.054 0.000 2.307 599 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 599 V C 2.231 178.328 176.094 0.004 0.000 1.045 599 V CA 1.699 64.008 62.300 0.014 0.000 1.024 599 V CB -0.372 31.493 31.823 0.071 0.000 0.651 599 V HN 0.284 nan 8.190 nan 0.000 0.449 600 E N -0.433 119.779 120.200 0.020 0.000 2.077 600 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 600 E C 2.165 178.767 176.600 0.004 0.000 0.989 600 E CA 1.394 57.803 56.400 0.014 0.000 0.800 600 E CB -0.534 29.175 29.700 0.015 0.000 0.746 600 E HN 0.742 nan 8.360 nan 0.000 0.452 601 H N 0.930 119.953 119.070 -0.078 0.000 2.387 601 H HA -0.101 4.454 4.556 -0.000 0.000 0.299 601 H C 1.805 177.061 175.328 -0.120 0.000 1.099 601 H CA 1.310 57.297 56.048 -0.102 0.000 1.315 601 H CB 0.474 30.174 29.762 -0.102 0.000 1.380 601 H HN 0.076 nan 8.280 nan 0.000 0.513 602 Q N 0.432 120.142 119.800 -0.149 0.000 2.119 602 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 602 Q C 2.614 178.548 176.000 -0.111 0.000 0.972 602 Q CA 0.639 56.324 55.803 -0.197 0.000 0.847 602 Q CB 0.063 28.614 28.738 -0.312 0.000 0.903 602 Q HN 0.539 nan 8.270 nan 0.000 0.433 603 L N 0.623 121.811 121.223 -0.058 0.000 2.509 603 L HA 0.066 4.406 4.340 -0.000 0.000 0.222 603 L C 0.918 177.741 176.870 -0.078 0.000 1.123 603 L CA 0.082 54.910 54.840 -0.020 0.000 0.856 603 L CB -0.302 41.773 42.059 0.027 0.000 0.985 603 L HN 0.139 nan 8.230 nan 0.000 0.456 604 D N 2.539 122.854 120.400 -0.141 0.000 2.531 604 D HA -0.031 4.609 4.640 -0.000 0.000 0.239 604 D C -1.330 174.838 176.300 -0.219 0.000 1.144 604 D CA -1.042 52.852 54.000 -0.177 0.000 0.869 604 D CB 1.626 42.286 40.800 -0.234 0.000 1.160 604 D HN 0.030 nan 8.370 nan 0.000 0.484 605 P HA -0.126 nan 4.420 nan 0.000 0.225 605 P C 0.451 177.534 177.300 -0.362 0.000 1.148 605 P CA 0.982 63.973 63.100 -0.182 0.000 0.779 605 P CB 0.291 31.931 31.700 -0.099 0.000 0.780 606 Q N -0.765 118.695 119.800 -0.566 0.000 2.246 606 Q HA 0.076 4.416 4.340 -0.000 0.000 0.202 606 Q C 0.515 175.635 176.000 -1.468 0.000 0.883 606 Q CA -0.304 54.730 55.803 -1.283 0.000 0.952 606 Q CB -0.194 27.965 28.738 -0.966 0.000 1.078 606 Q HN 0.099 nan 8.270 nan 0.000 0.493 607 N N 0.519 118.745 118.700 -0.790 0.000 2.466 607 N HA -0.047 4.693 4.740 -0.000 0.000 0.263 607 N C -0.110 175.151 175.510 -0.416 0.000 1.178 607 N CA 0.045 52.727 53.050 -0.614 0.000 0.983 607 N CB 0.079 38.266 38.487 -0.500 0.000 1.331 607 N HN 0.276 nan 8.380 nan 0.000 0.500 608 W N 2.203 123.471 121.300 -0.053 0.000 2.374 608 W HA 0.032 4.692 4.660 -0.000 0.000 0.288 608 W C 2.195 178.694 176.519 -0.033 0.000 1.218 608 W CA 0.262 57.587 57.345 -0.034 0.000 1.245 608 W CB -0.165 29.283 29.460 -0.021 0.000 1.126 608 W HN 0.551 nan 8.180 nan 0.000 0.545 609 G N 0.337 109.212 108.800 0.125 0.000 2.559 609 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.216 609 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.216 609 G C 1.179 176.098 174.900 0.032 0.000 1.126 609 G CA 0.606 45.748 45.100 0.071 0.000 0.778 609 G HN 0.121 nan 8.290 nan 0.000 0.543 610 N N 0.026 118.731 118.700 0.009 0.000 2.314 610 N HA 0.118 4.858 4.740 -0.000 0.000 0.200 610 N C -0.202 175.329 175.510 0.034 0.000 1.135 610 N CA 0.130 53.187 53.050 0.012 0.000 0.835 610 N CB 0.608 39.084 38.487 -0.019 0.000 0.989 610 N HN 0.122 nan 8.380 nan 0.000 0.478 611 S N 1.133 116.867 115.700 0.057 0.000 2.647 611 S HA 0.441 4.911 4.470 -0.000 0.000 0.300 611 S C -2.599 172.034 174.600 0.054 0.000 1.129 611 S CA -1.259 56.980 58.200 0.064 0.000 1.029 611 S CB 1.173 64.435 63.200 0.103 0.000 1.007 611 S HN -0.022 nan 8.310 nan 0.000 0.484 612 P HA 0.159 nan 4.420 nan 0.000 0.273 612 P C -0.647 176.666 177.300 0.021 0.000 1.250 612 P CA -0.539 62.576 63.100 0.025 0.000 0.793 612 P CB 0.449 32.157 31.700 0.013 0.000 1.011 613 K N 0.799 121.214 120.400 0.025 0.000 2.489 613 K HA 0.041 4.361 4.320 -0.000 0.000 0.278 613 K C -0.037 176.570 176.600 0.011 0.000 1.000 613 K CA -0.327 55.979 56.287 0.032 0.000 1.012 613 K CB -0.039 32.485 32.500 0.040 0.000 0.903 613 K HN 0.209 nan 8.250 nan 0.000 0.485 614 L N 3.790 125.023 121.223 0.017 0.000 2.464 614 L HA 0.209 4.549 4.340 -0.000 0.000 0.264 614 L C 0.368 177.193 176.870 -0.076 0.000 1.199 614 L CA 0.500 55.294 54.840 -0.075 0.000 0.818 614 L CB 0.667 42.674 42.059 -0.087 0.000 1.102 614 L HN 0.568 nan 8.230 nan 0.000 0.473 615 R N 2.018 122.388 120.500 -0.216 0.000 2.451 615 R HA 0.450 4.790 4.340 -0.000 0.000 0.307 615 R C -1.469 174.680 176.300 -0.252 0.000 0.965 615 R CA -0.445 55.592 56.100 -0.105 0.000 0.865 615 R CB 1.085 31.371 30.300 -0.022 0.000 1.174 615 R HN 0.292 nan 8.270 nan 0.000 0.455 616 F N 0.370 120.349 119.950 0.048 0.000 2.480 616 F HA 0.507 5.034 4.527 -0.000 0.000 0.329 616 F C 0.443 176.263 175.800 0.033 0.000 1.091 616 F CA -0.425 57.608 58.000 0.056 0.000 0.972 616 F CB 2.421 41.424 39.000 0.005 0.000 1.150 616 F HN 0.169 nan 8.300 nan 0.000 0.467 617 T N 2.899 117.597 114.554 0.240 0.000 3.031 617 T HA 0.460 4.809 4.350 -0.000 0.000 0.305 617 T C -0.509 174.118 174.700 -0.122 0.000 0.985 617 T CA -0.852 61.237 62.100 -0.018 0.000 1.008 617 T CB 1.119 69.974 68.868 -0.022 0.000 1.005 617 T HN 0.429 nan 8.240 nan 0.000 0.444 618 R N 1.728 122.051 120.500 -0.296 0.000 2.604 618 R HA 0.707 5.047 4.340 -0.000 0.000 0.287 618 R C -1.141 174.859 176.300 -0.500 0.000 0.970 618 R CA -0.731 55.247 56.100 -0.202 0.000 0.946 618 R CB 1.344 31.617 30.300 -0.044 0.000 1.127 618 R HN 0.494 nan 8.270 nan 0.000 0.473 619 F N 3.178 123.157 119.950 0.047 0.000 2.500 619 F HA 0.405 4.931 4.527 -0.000 0.000 0.349 619 F C -0.241 175.585 175.800 0.043 0.000 1.127 619 F CA -0.933 57.086 58.000 0.032 0.000 0.998 619 F CB 1.133 40.147 39.000 0.022 0.000 1.237 619 F HN 0.089 nan 8.300 nan 0.000 0.439 620 I N 3.074 123.733 120.570 0.149 0.000 2.331 620 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 620 I C 0.339 176.517 176.117 0.101 0.000 0.998 620 I CA -0.189 61.181 61.300 0.117 0.000 1.267 620 I CB 1.339 39.386 38.000 0.079 0.000 1.386 620 I HN 0.673 nan 8.210 nan 0.000 0.476 621 T N 1.477 116.085 114.554 0.091 0.000 2.778 621 T HA 0.444 4.794 4.350 -0.000 0.000 0.293 621 T C -0.014 174.707 174.700 0.035 0.000 1.144 621 T CA -0.722 61.415 62.100 0.063 0.000 1.010 621 T CB 1.403 70.314 68.868 0.073 0.000 1.325 621 T HN 0.472 nan 8.240 nan 0.000 0.515 622 N N -0.723 117.986 118.700 0.014 0.000 2.721 622 N HA -0.115 4.625 4.740 -0.000 0.000 0.249 622 N C -0.288 175.191 175.510 -0.052 0.000 1.072 622 N CA 0.744 53.785 53.050 -0.015 0.000 0.710 622 N CB -1.796 36.689 38.487 -0.003 0.000 0.993 622 N HN 0.676 nan 8.380 nan 0.000 0.547 623 V N 0.427 120.313 119.914 -0.045 0.000 2.529 623 V HA 0.051 4.171 4.120 -0.000 0.000 0.292 623 V C 0.754 176.765 176.094 -0.137 0.000 1.028 623 V CA 0.468 62.722 62.300 -0.075 0.000 1.074 623 V CB 1.035 32.826 31.823 -0.052 0.000 0.958 623 V HN 0.218 nan 8.190 nan 0.000 0.481 624 Q N 2.907 122.559 119.800 -0.246 0.000 2.372 624 Q HA 0.818 5.158 4.340 -0.000 0.000 0.273 624 Q C -0.785 175.096 176.000 -0.199 0.000 1.078 624 Q CA -0.734 54.846 55.803 -0.371 0.000 0.806 624 Q CB 2.721 30.897 28.738 -0.937 0.000 1.332 624 Q HN 0.848 nan 8.270 nan 0.000 0.435 625 A N 1.001 123.844 122.820 0.038 0.000 2.422 625 A HA 0.925 5.245 4.320 -0.000 0.000 0.302 625 A C -1.581 176.190 177.584 0.312 0.000 1.041 625 A CA -0.423 51.748 52.037 0.223 0.000 0.708 625 A CB 1.740 20.758 19.000 0.030 0.000 1.257 625 A HN 0.697 nan 8.150 nan 0.000 0.414 626 A N 2.743 125.759 122.820 0.327 0.000 2.488 626 A HA 0.647 4.967 4.320 -0.000 0.000 0.295 626 A C -0.597 177.066 177.584 0.132 0.000 1.045 626 A CA -0.596 51.521 52.037 0.134 0.000 0.703 626 A CB 0.832 19.805 19.000 -0.046 0.000 1.271 626 A HN 0.766 nan 8.150 nan 0.000 0.400 627 M N 1.629 121.278 119.600 0.082 0.000 2.248 627 M HA 0.121 4.601 4.480 -0.000 0.000 0.337 627 M C 0.315 176.695 176.300 0.134 0.000 1.121 627 M CA 0.004 55.356 55.300 0.086 0.000 1.155 627 M CB -0.232 32.394 32.600 0.043 0.000 1.514 627 M HN 0.895 nan 8.290 nan 0.000 0.452 628 D N 0.717 121.222 120.400 0.175 0.000 2.382 628 D HA 0.107 4.747 4.640 -0.000 0.000 0.240 628 D C 0.943 177.291 176.300 0.080 0.000 1.146 628 D CA -0.136 53.989 54.000 0.207 0.000 0.897 628 D CB 1.100 42.003 40.800 0.172 0.000 1.197 628 D HN 0.328 nan 8.370 nan 0.000 0.432 629 V N 2.872 122.814 119.914 0.047 0.000 2.379 629 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 629 V C 1.726 177.831 176.094 0.018 0.000 1.044 629 V CA 1.441 63.750 62.300 0.016 0.000 1.036 629 V CB -0.522 31.298 31.823 -0.005 0.000 0.664 629 V HN 0.555 nan 8.190 nan 0.000 0.453 630 N N -0.300 118.415 118.700 0.025 0.000 2.178 630 N HA -0.041 4.699 4.740 -0.000 0.000 0.189 630 N C 0.922 176.442 175.510 0.017 0.000 1.048 630 N CA 0.669 53.729 53.050 0.017 0.000 0.855 630 N CB -0.401 38.096 38.487 0.017 0.000 1.028 630 N HN 0.317 nan 8.380 nan 0.000 0.441 631 D N 2.181 122.593 120.400 0.021 0.000 2.383 631 D HA 0.045 4.684 4.640 -0.000 0.000 0.245 631 D C 0.484 176.790 176.300 0.010 0.000 1.263 631 D CA 0.077 54.083 54.000 0.010 0.000 0.936 631 D CB 0.412 41.213 40.800 0.001 0.000 1.053 631 D HN 0.070 nan 8.370 nan 0.000 0.507 632 K N 2.063 122.468 120.400 0.008 0.000 2.519 632 K HA -0.098 4.222 4.320 -0.000 0.000 0.196 632 K C 0.878 177.482 176.600 0.006 0.000 1.041 632 K CA 0.694 56.986 56.287 0.009 0.000 0.954 632 K CB 0.459 32.963 32.500 0.006 0.000 0.774 632 K HN 0.512 nan 8.250 nan 0.000 0.480 633 E N 0.215 120.415 120.200 0.000 0.000 2.498 633 E HA 0.130 4.480 4.350 -0.000 0.000 0.203 633 E C -0.261 176.336 176.600 -0.005 0.000 1.013 633 E CA -0.139 56.260 56.400 -0.001 0.000 0.927 633 E CB 0.556 30.252 29.700 -0.006 0.000 1.012 633 E HN 0.124 nan 8.360 nan 0.000 0.482 634 L N 2.576 123.788 121.223 -0.017 0.000 2.264 634 L HA 0.261 4.601 4.340 -0.000 0.000 0.287 634 L C -0.852 175.973 176.870 -0.076 0.000 1.039 634 L CA -0.664 54.140 54.840 -0.060 0.000 0.829 634 L CB 0.813 42.812 42.059 -0.099 0.000 1.211 634 L HN 0.048 nan 8.230 nan 0.000 0.427 635 L N 5.043 126.251 121.223 -0.025 0.000 2.265 635 L HA 0.305 4.644 4.340 -0.000 0.000 0.288 635 L C -0.107 176.773 176.870 0.016 0.000 1.058 635 L CA -0.019 54.838 54.840 0.027 0.000 0.809 635 L CB 0.528 42.632 42.059 0.076 0.000 1.179 635 L HN 0.373 nan 8.230 nan 0.000 0.429 636 H N 6.909 126.069 119.070 0.150 0.000 2.668 636 H HA 0.390 4.946 4.556 -0.000 0.000 0.303 636 H C -0.552 174.975 175.328 0.332 0.000 1.074 636 H CA 0.009 56.187 56.048 0.217 0.000 1.406 636 H CB 1.016 30.832 29.762 0.090 0.000 1.442 636 H HN 0.545 nan 8.280 nan 0.000 0.482 637 I N 3.490 124.331 120.570 0.451 0.000 2.465 637 I HA 0.314 4.483 4.170 -0.000 0.000 0.291 637 I C 0.209 176.509 176.117 0.306 0.000 1.014 637 I CA -0.587 60.900 61.300 0.313 0.000 1.093 637 I CB 2.270 40.334 38.000 0.107 0.000 1.267 637 I HN 0.298 nan 8.210 nan 0.000 0.431 638 R N 4.469 125.032 120.500 0.105 0.000 2.637 638 R HA 0.779 5.119 4.340 -0.000 0.000 0.291 638 R C -1.054 175.233 176.300 -0.022 0.000 0.963 638 R CA -0.243 55.879 56.100 0.038 0.000 0.901 638 R CB 1.875 32.092 30.300 -0.139 0.000 1.160 638 R HN 0.854 nan 8.270 nan 0.000 0.457 639 S N 2.288 118.020 115.700 0.053 0.000 2.567 639 S HA 0.465 4.935 4.470 -0.000 0.000 0.270 639 S C -1.605 173.044 174.600 0.082 0.000 1.152 639 S CA -1.202 57.027 58.200 0.049 0.000 0.835 639 S CB 1.598 64.839 63.200 0.068 0.000 1.115 639 S HN 0.612 nan 8.310 nan 0.000 0.459 640 N N 0.103 118.851 118.700 0.080 0.000 2.361 640 N HA 0.717 5.456 4.740 -0.000 0.000 0.302 640 N C -1.394 174.193 175.510 0.127 0.000 1.074 640 N CA -0.585 52.526 53.050 0.102 0.000 0.850 640 N CB 1.865 40.406 38.487 0.091 0.000 1.228 640 N HN 0.701 nan 8.380 nan 0.000 0.491 641 V N 2.390 122.393 119.914 0.149 0.000 2.656 641 V HA 0.592 4.711 4.120 -0.000 0.000 0.307 641 V C -1.006 175.192 176.094 0.174 0.000 1.051 641 V CA -0.718 61.683 62.300 0.169 0.000 0.893 641 V CB 1.365 33.286 31.823 0.164 0.000 0.999 641 V HN 0.546 nan 8.190 nan 0.000 0.426 642 I N 6.968 127.652 120.570 0.190 0.000 2.378 642 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 642 I C -0.712 175.558 176.117 0.255 0.000 0.992 642 I CA -0.525 60.821 61.300 0.077 0.000 1.154 642 I CB 1.756 39.757 38.000 0.002 0.000 1.315 642 I HN 0.491 nan 8.210 nan 0.000 0.448 643 L N 6.922 128.277 121.223 0.219 0.000 2.349 643 L HA 0.462 4.801 4.340 -0.000 0.000 0.278 643 L C -0.825 176.300 176.870 0.426 0.000 0.996 643 L CA -0.465 54.579 54.840 0.339 0.000 0.825 643 L CB 1.179 43.408 42.059 0.283 0.000 1.243 643 L HN 0.597 nan 8.230 nan 0.000 0.412 644 H N 6.121 125.374 119.070 0.305 0.000 2.481 644 H HA 0.426 4.982 4.556 -0.000 0.000 0.333 644 H C -1.493 173.925 175.328 0.150 0.000 1.066 644 H CA -0.717 55.468 56.048 0.227 0.000 1.209 644 H CB 1.486 31.395 29.762 0.244 0.000 1.445 644 H HN 0.671 nan 8.280 nan 0.000 0.488 645 R N 3.934 124.297 120.500 -0.229 0.000 2.439 645 R HA 0.614 4.954 4.340 -0.000 0.000 0.310 645 R C -1.700 174.317 176.300 -0.471 0.000 0.955 645 R CA -0.708 55.166 56.100 -0.376 0.000 0.853 645 R CB 1.078 31.259 30.300 -0.198 0.000 1.171 645 R HN 0.648 nan 8.270 nan 0.000 0.449 646 A N 4.976 127.563 122.820 -0.388 0.000 2.342 646 A HA 0.744 5.064 4.320 -0.000 0.000 0.323 646 A C -0.941 176.528 177.584 -0.192 0.000 1.125 646 A CA -0.853 51.036 52.037 -0.246 0.000 0.785 646 A CB 1.065 20.017 19.000 -0.081 0.000 1.221 646 A HN 0.943 nan 8.150 nan 0.000 0.463 647 R N 1.429 121.842 120.500 -0.145 0.000 2.692 647 R HA 0.632 4.972 4.340 -0.000 0.000 0.269 647 R C -0.730 175.521 176.300 -0.083 0.000 1.030 647 R CA -0.933 55.099 56.100 -0.113 0.000 0.882 647 R CB 0.792 31.015 30.300 -0.129 0.000 1.250 647 R HN 0.670 nan 8.270 nan 0.000 0.465 648 R N 0.699 121.165 120.500 -0.057 0.000 3.405 648 R HA -0.266 4.073 4.340 -0.000 0.000 0.258 648 R C 0.752 177.031 176.300 -0.035 0.000 1.030 648 R CA 1.115 57.190 56.100 -0.042 0.000 0.691 648 R CB -1.959 28.310 30.300 -0.051 0.000 1.093 648 R HN 1.273 nan 8.270 nan 0.000 0.448 649 G N 0.625 109.408 108.800 -0.027 0.000 3.444 649 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.222 649 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.222 649 G C 0.384 175.275 174.900 -0.014 0.000 1.358 649 G CA 0.709 45.800 45.100 -0.016 0.000 0.880 649 G HN 0.637 nan 8.290 nan 0.000 0.555 650 N N 0.370 119.057 118.700 -0.021 0.000 2.240 650 N HA 0.227 4.967 4.740 -0.000 0.000 0.240 650 N C 0.147 175.645 175.510 -0.021 0.000 1.277 650 N CA 0.577 53.620 53.050 -0.012 0.000 0.873 650 N CB 0.194 38.680 38.487 -0.003 0.000 1.222 650 N HN 0.690 nan 8.380 nan 0.000 0.507 651 Q N 1.026 120.796 119.800 -0.051 0.000 2.296 651 Q HA 0.511 4.850 4.340 -0.000 0.000 0.257 651 Q C -1.377 174.571 176.000 -0.087 0.000 0.942 651 Q CA -0.465 55.293 55.803 -0.074 0.000 0.939 651 Q CB 1.109 29.753 28.738 -0.156 0.000 1.198 651 Q HN 0.056 nan 8.270 nan 0.000 0.429 652 V N 4.688 124.564 119.914 -0.062 0.000 2.569 652 V HA 0.369 4.489 4.120 -0.000 0.000 0.301 652 V C -1.093 174.935 176.094 -0.109 0.000 1.044 652 V CA -0.873 61.351 62.300 -0.128 0.000 0.874 652 V CB 2.019 33.807 31.823 -0.059 0.000 1.002 652 V HN 0.801 nan 8.190 nan 0.000 0.424 653 D N 3.499 123.790 120.400 -0.181 0.000 2.649 653 D HA 0.600 5.239 4.640 -0.000 0.000 0.249 653 D C -0.913 175.219 176.300 -0.280 0.000 1.112 653 D CA -0.226 53.638 54.000 -0.227 0.000 0.850 653 D CB 2.938 43.627 40.800 -0.185 0.000 1.399 653 D HN 0.287 nan 8.370 nan 0.000 0.503 654 V N 2.404 122.119 119.914 -0.331 0.000 2.487 654 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 654 V C -0.599 175.291 176.094 -0.339 0.000 1.028 654 V CA -0.786 61.389 62.300 -0.208 0.000 0.860 654 V CB 0.919 32.686 31.823 -0.093 0.000 0.991 654 V HN 0.317 nan 8.190 nan 0.000 0.427 655 F N 3.486 123.402 119.950 -0.057 0.000 2.507 655 F HA 0.781 5.308 4.527 -0.000 0.000 0.327 655 F C -0.514 175.238 175.800 -0.079 0.000 1.068 655 F CA -0.960 57.135 58.000 0.159 0.000 0.965 655 F CB 1.586 40.742 39.000 0.261 0.000 1.192 655 F HN 0.337 nan 8.300 nan 0.000 0.476 656 Y N 0.715 121.224 120.300 0.349 0.000 2.421 656 Y HA 0.746 5.296 4.550 -0.000 0.000 0.339 656 Y C -0.224 175.664 175.900 -0.021 0.000 0.996 656 Y CA -1.175 57.001 58.100 0.126 0.000 1.046 656 Y CB 2.035 40.505 38.460 0.017 0.000 1.226 656 Y HN 0.826 nan 8.280 nan 0.000 0.445 657 A N 1.349 124.275 122.820 0.177 0.000 2.597 657 A HA 0.891 5.210 4.320 -0.000 0.000 0.292 657 A C -1.835 175.804 177.584 0.093 0.000 1.057 657 A CA -0.462 51.618 52.037 0.072 0.000 0.674 657 A CB 0.695 19.789 19.000 0.157 0.000 1.278 657 A HN 1.044 nan 8.150 nan 0.000 0.416 658 A N 0.875 123.732 122.820 0.061 0.000 2.304 658 A HA 0.768 5.088 4.320 -0.000 0.000 0.323 658 A C -0.127 177.511 177.584 0.091 0.000 1.195 658 A CA -0.564 51.523 52.037 0.083 0.000 0.826 658 A CB 0.551 19.601 19.000 0.084 0.000 1.184 658 A HN 0.722 nan 8.150 nan 0.000 0.496 659 R N 2.173 122.745 120.500 0.119 0.000 2.343 659 R HA 0.391 4.731 4.340 -0.000 0.000 0.320 659 R C -1.091 175.335 176.300 0.211 0.000 0.956 659 R CA -0.317 55.867 56.100 0.140 0.000 0.836 659 R CB 1.853 32.245 30.300 0.153 0.000 1.151 659 R HN 0.743 nan 8.270 nan 0.000 0.450 660 E N 2.787 123.150 120.200 0.271 0.000 2.035 660 E HA 0.143 4.493 4.350 -0.000 0.000 0.271 660 E C -0.918 175.892 176.600 0.350 0.000 0.953 660 E CA -0.465 56.153 56.400 0.363 0.000 0.777 660 E CB 1.062 31.047 29.700 0.475 0.000 1.104 660 E HN 0.348 nan 8.360 nan 0.000 0.408 661 D N 2.275 122.895 120.400 0.367 0.000 2.299 661 D HA 0.346 4.986 4.640 -0.000 0.000 0.243 661 D C -0.388 176.116 176.300 0.340 0.000 0.982 661 D CA -0.538 53.671 54.000 0.349 0.000 0.924 661 D CB 1.456 42.591 40.800 0.559 0.000 1.238 661 D HN 0.094 nan 8.370 nan 0.000 0.484 662 K N 0.832 121.338 120.400 0.177 0.000 2.463 662 K HA 0.420 4.740 4.320 -0.000 0.000 0.255 662 K C -1.161 175.461 176.600 0.037 0.000 0.942 662 K CA -0.743 55.587 56.287 0.071 0.000 0.814 662 K CB 1.758 34.227 32.500 -0.051 0.000 1.122 662 K HN 0.287 nan 8.250 nan 0.000 0.425 663 W N 2.226 123.497 121.300 -0.048 0.000 2.736 663 W HA 0.486 5.146 4.660 -0.000 0.000 0.335 663 W C -0.276 176.208 176.519 -0.059 0.000 1.059 663 W CA -0.546 56.778 57.345 -0.034 0.000 1.226 663 W CB 1.691 31.146 29.460 -0.008 0.000 1.416 663 W HN 0.318 nan 8.180 nan 0.000 0.505 664 K N 2.214 122.700 120.400 0.143 0.000 2.525 664 K HA 0.460 4.780 4.320 -0.000 0.000 0.254 664 K C -0.404 176.220 176.600 0.041 0.000 0.934 664 K CA -0.930 55.392 56.287 0.058 0.000 0.802 664 K CB 1.438 33.935 32.500 -0.006 0.000 1.295 664 K HN 0.496 nan 8.250 nan 0.000 0.433 665 R N 1.801 122.317 120.500 0.026 0.000 2.480 665 R HA 0.048 4.388 4.340 -0.000 0.000 0.303 665 R C 0.448 176.733 176.300 -0.025 0.000 0.985 665 R CA 0.528 56.630 56.100 0.003 0.000 1.051 665 R CB 0.556 30.855 30.300 -0.002 0.000 0.935 665 R HN 0.784 nan 8.270 nan 0.000 0.410 666 G N 2.262 111.037 108.800 -0.043 0.000 2.695 666 G HA2 0.120 4.080 3.960 -0.000 0.000 0.213 666 G HA3 0.120 4.080 3.960 -0.000 0.000 0.213 666 G C -0.756 174.105 174.900 -0.065 0.000 1.406 666 G CA -0.604 44.455 45.100 -0.069 0.000 1.049 666 G HN 0.546 nan 8.290 nan 0.000 0.573 667 E N -0.002 120.151 120.200 -0.078 0.000 2.290 667 E HA 0.404 4.754 4.350 -0.000 0.000 0.277 667 E C 0.685 177.252 176.600 -0.055 0.000 1.035 667 E CA 0.658 57.019 56.400 -0.065 0.000 0.873 667 E CB 0.881 30.537 29.700 -0.074 0.000 1.029 667 E HN 0.955 nan 8.360 nan 0.000 0.419 668 G N 2.627 111.403 108.800 -0.040 0.000 2.131 668 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.223 668 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.223 668 G C 0.879 175.762 174.900 -0.027 0.000 0.990 668 G CA 0.029 45.111 45.100 -0.030 0.000 0.671 668 G HN 1.137 nan 8.290 nan 0.000 0.521 669 G N -2.170 106.612 108.800 -0.030 0.000 2.189 669 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.267 669 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.267 669 G C 0.592 175.476 174.900 -0.028 0.000 0.975 669 G CA 0.775 45.861 45.100 -0.024 0.000 0.644 669 G HN 1.714 nan 8.290 nan 0.000 0.537 670 V N 1.874 121.757 119.914 -0.051 0.000 2.470 670 V HA 0.247 4.366 4.120 -0.000 0.000 0.276 670 V C 1.366 177.434 176.094 -0.043 0.000 1.040 670 V CA -0.307 61.945 62.300 -0.079 0.000 1.008 670 V CB 1.009 32.723 31.823 -0.182 0.000 0.990 670 V HN 0.374 nan 8.190 nan 0.000 0.477 671 R N 4.756 125.265 120.500 0.014 0.000 2.449 671 R HA 0.299 4.639 4.340 -0.000 0.000 0.296 671 R C -0.210 176.245 176.300 0.258 0.000 1.047 671 R CA 0.045 56.221 56.100 0.127 0.000 1.018 671 R CB 0.533 30.921 30.300 0.146 0.000 0.962 671 R HN 0.660 nan 8.270 nan 0.000 0.428 672 K N 2.229 122.741 120.400 0.187 0.000 2.340 672 K HA 0.299 4.619 4.320 -0.000 0.000 0.244 672 K C -0.813 175.574 176.600 -0.356 0.000 0.973 672 K CA -1.181 55.101 56.287 -0.008 0.000 0.828 672 K CB 1.727 34.136 32.500 -0.152 0.000 1.226 672 K HN 0.170 nan 8.250 nan 0.000 0.437 673 L N 2.516 123.107 121.223 -1.054 0.000 2.418 673 L HA 0.024 4.364 4.340 -0.000 0.000 0.274 673 L C 0.467 176.988 176.870 -0.582 0.000 1.135 673 L CA 0.387 54.423 54.840 -1.341 0.000 0.870 673 L CB 0.947 42.231 42.059 -1.292 0.000 1.154 673 L HN 0.612 nan 8.230 nan 0.000 0.462 674 V N 1.343 121.017 119.914 -0.399 0.000 3.645 674 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 674 V C 0.303 176.322 176.094 -0.125 0.000 1.356 674 V CA 0.033 62.214 62.300 -0.200 0.000 1.051 674 V CB -0.433 31.315 31.823 -0.125 0.000 0.828 674 V HN 0.852 nan 8.190 nan 0.000 0.441 675 Q N 0.905 120.624 119.800 -0.135 0.000 2.327 675 Q HA 0.524 4.864 4.340 -0.000 0.000 0.265 675 Q C -1.358 174.645 176.000 0.005 0.000 0.993 675 Q CA -0.519 55.270 55.803 -0.024 0.000 0.885 675 Q CB 2.701 31.456 28.738 0.028 0.000 1.379 675 Q HN 0.551 nan 8.270 nan 0.000 0.408 676 R N 3.704 124.223 120.500 0.031 0.000 2.513 676 R HA 0.567 4.907 4.340 -0.000 0.000 0.301 676 R C -2.114 174.217 176.300 0.052 0.000 0.968 676 R CA -0.360 55.754 56.100 0.024 0.000 0.872 676 R CB 1.186 31.428 30.300 -0.097 0.000 1.177 676 R HN 0.512 nan 8.270 nan 0.000 0.444 677 F N 5.156 125.099 119.950 -0.012 0.000 2.518 677 F HA 0.589 5.116 4.527 -0.000 0.000 0.323 677 F C -1.677 174.142 175.800 0.030 0.000 1.129 677 F CA -0.671 57.330 58.000 0.002 0.000 0.920 677 F CB 1.774 40.809 39.000 0.058 0.000 1.160 677 F HN 0.191 nan 8.300 nan 0.000 0.440 678 V N 5.268 124.643 119.914 -0.899 0.000 2.569 678 V HA 0.260 4.379 4.120 -0.000 0.000 0.301 678 V C -1.235 174.400 176.094 -0.764 0.000 1.044 678 V CA -0.791 61.152 62.300 -0.594 0.000 0.874 678 V CB 1.742 33.441 31.823 -0.206 0.000 1.002 678 V HN 0.668 nan 8.190 nan 0.000 0.424 679 D N 3.581 123.649 120.400 -0.554 0.000 2.456 679 D HA 0.143 4.783 4.640 -0.000 0.000 0.219 679 D C -0.520 175.757 176.300 -0.038 0.000 1.126 679 D CA -0.345 53.514 54.000 -0.234 0.000 0.890 679 D CB 0.438 41.212 40.800 -0.044 0.000 1.025 679 D HN 0.455 nan 8.370 nan 0.000 0.511 680 Y N 4.582 124.847 120.300 -0.059 0.000 2.650 680 Y HA 0.107 4.656 4.550 -0.000 0.000 0.331 680 Y C -1.307 174.621 175.900 0.048 0.000 1.165 680 Y CA -1.267 56.847 58.100 0.024 0.000 1.473 680 Y CB 0.989 39.489 38.460 0.066 0.000 1.224 680 Y HN 0.387 nan 8.280 nan 0.000 0.533 681 P HA -0.124 nan 4.420 nan 0.000 0.218 681 P C -0.761 176.486 177.300 -0.088 0.000 1.149 681 P CA 1.325 64.293 63.100 -0.221 0.000 0.817 681 P CB 0.291 31.818 31.700 -0.288 0.000 0.785 682 E N -0.377 119.809 120.200 -0.023 0.000 2.115 682 E HA 0.157 4.507 4.350 -0.000 0.000 0.282 682 E C 0.906 177.633 176.600 0.211 0.000 0.987 682 E CA -0.490 55.988 56.400 0.130 0.000 0.797 682 E CB 1.164 30.995 29.700 0.218 0.000 1.086 682 E HN -0.166 nan 8.360 nan 0.000 0.397 683 R N 3.588 124.159 120.500 0.118 0.000 2.070 683 R HA -0.026 4.314 4.340 -0.000 0.000 0.233 683 R C 0.359 176.716 176.300 0.095 0.000 1.137 683 R CA 1.474 57.636 56.100 0.103 0.000 0.945 683 R CB -0.018 30.320 30.300 0.062 0.000 0.845 683 R HN 0.529 nan 8.270 nan 0.000 0.430 684 I N 2.356 122.969 120.570 0.073 0.000 2.304 684 I HA 0.180 4.349 4.170 -0.000 0.000 0.291 684 I C -0.311 175.843 176.117 0.062 0.000 1.018 684 I CA -0.619 60.712 61.300 0.051 0.000 1.260 684 I CB 1.360 39.375 38.000 0.025 0.000 1.390 684 I HN 0.055 nan 8.210 nan 0.000 0.475 685 L N 6.885 128.142 121.223 0.057 0.000 2.416 685 L HA 0.132 4.471 4.340 -0.000 0.000 0.272 685 L C 0.729 177.595 176.870 -0.007 0.000 1.161 685 L CA -0.133 54.739 54.840 0.054 0.000 0.845 685 L CB 0.341 42.422 42.059 0.037 0.000 1.119 685 L HN 0.623 nan 8.230 nan 0.000 0.464 686 Q N 1.801 121.582 119.800 -0.032 0.000 2.182 686 Q HA 0.130 4.470 4.340 -0.000 0.000 0.270 686 Q C 0.634 176.535 176.000 -0.165 0.000 0.861 686 Q CA 0.038 55.782 55.803 -0.098 0.000 1.098 686 Q CB 0.719 29.416 28.738 -0.067 0.000 1.188 686 Q HN 0.805 nan 8.270 nan 0.000 0.464 687 T N -3.883 110.582 114.554 -0.148 0.000 3.200 687 T HA 0.193 4.543 4.350 -0.000 0.000 0.284 687 T C 0.620 175.375 174.700 0.091 0.000 1.009 687 T CA -0.250 61.772 62.100 -0.130 0.000 0.907 687 T CB 0.056 68.716 68.868 -0.346 0.000 1.120 687 T HN 0.329 nan 8.240 nan 0.000 0.534 688 H N 1.013 120.083 119.070 0.000 0.000 4.796 688 H HA -0.221 4.334 4.556 -0.000 0.000 0.086 688 H C 0.278 175.628 175.328 0.036 0.000 0.585 688 H CA 2.194 58.253 56.048 0.018 0.000 1.116 688 H CB -1.584 28.189 29.762 0.018 0.000 0.488 688 H HN 0.753 nan 8.280 nan 0.000 0.720 689 N N -0.337 118.480 118.700 0.195 0.000 3.356 689 N HA 0.289 5.029 4.740 -0.000 0.000 0.246 689 N C -1.025 174.607 175.510 0.203 0.000 1.480 689 N CA -0.463 52.665 53.050 0.130 0.000 0.877 689 N CB 0.614 39.154 38.487 0.088 0.000 1.431 689 N HN 0.117 nan 8.380 nan 0.000 0.500 690 L N 0.082 121.353 121.223 0.079 0.000 3.154 690 L HA 0.402 4.742 4.340 -0.000 0.000 0.266 690 L C 0.019 176.850 176.870 -0.065 0.000 1.300 690 L CA -0.341 54.518 54.840 0.032 0.000 1.028 690 L CB 0.005 42.024 42.059 -0.067 0.000 1.412 690 L HN 0.579 nan 8.230 nan 0.000 0.564 691 M N 1.988 121.558 119.600 -0.051 0.000 3.700 691 M HA 0.166 4.646 4.480 -0.000 0.000 0.190 691 M C -0.268 175.933 176.300 -0.165 0.000 1.422 691 M CA 0.169 55.412 55.300 -0.095 0.000 1.646 691 M CB -0.736 31.832 32.600 -0.053 0.000 1.154 691 M HN 0.099 nan 8.290 nan 0.000 0.506 692 V N -2.613 117.151 119.914 -0.251 0.000 3.007 692 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 692 V C -0.872 174.970 176.094 -0.421 0.000 1.120 692 V CA -1.101 60.990 62.300 -0.349 0.000 0.980 692 V CB 2.098 33.704 31.823 -0.360 0.000 1.033 692 V HN 0.245 nan 8.190 nan 0.000 0.429 693 F N 3.148 122.900 119.950 -0.329 0.000 2.405 693 F HA 0.531 5.058 4.527 -0.000 0.000 0.358 693 F C 0.665 176.347 175.800 -0.197 0.000 1.151 693 F CA -0.439 57.335 58.000 -0.377 0.000 1.161 693 F CB 0.802 39.364 39.000 -0.730 0.000 1.245 693 F HN 0.382 nan 8.300 nan 0.000 0.545 694 L N 0.000 121.287 121.223 0.107 0.000 2.949 694 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 694 L CA 0.000 54.900 54.840 0.100 0.000 0.813 694 L CB 0.000 42.104 42.059 0.075 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502