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 1z4r_1_A DATA FIRST_RESID 496 DATA SEQUENCE SGIIEFHVIG NSLTPKANRR VLLWLVGLQN VFSHQLPRMP KEYIARLVFD DATA SEQUENCE PKHKTLALIK DGRVIGGICF RMFPTQGFTE IVFCAVTSNE QVKGYGTHLM DATA SEQUENCE NHLKEYHIKH NILYFLTYAD EYAIGYFKKQ GFSKDIKVPK SRYLGYIKDY DATA SEQUENCE EGATLMECEL NPR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 496 S C 0.000 174.613 174.600 0.022 0.000 1.055 496 S CA 0.000 58.222 58.200 0.036 0.000 1.107 496 S CB 0.000 63.227 63.200 0.046 0.000 0.593 497 G N 2.260 111.069 108.800 0.015 0.000 2.179 497 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.260 497 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.260 497 G C 0.119 175.019 174.900 0.001 0.000 0.977 497 G CA 0.820 45.925 45.100 0.008 0.000 0.641 497 G HN 1.748 nan 8.290 nan 0.000 0.533 498 I N -1.548 119.019 120.570 -0.005 0.000 3.145 498 I HA 0.815 4.982 4.170 -0.006 0.000 0.313 498 I C 0.716 176.798 176.117 -0.058 0.000 1.122 498 I CA -2.206 59.085 61.300 -0.014 0.000 0.987 498 I CB 1.707 39.710 38.000 0.004 0.000 1.236 498 I HN 0.237 nan 8.210 nan 0.000 0.453 499 I N 0.099 120.616 120.570 -0.089 0.000 2.754 499 I HA 0.428 4.594 4.170 -0.006 0.000 0.285 499 I C -0.597 175.366 176.117 -0.257 0.000 1.166 499 I CA 0.202 61.373 61.300 -0.216 0.000 1.417 499 I CB 0.496 38.335 38.000 -0.268 0.000 1.382 499 I HN 0.661 nan 8.210 nan 0.000 0.588 500 E N 4.134 124.117 120.200 -0.363 0.000 2.340 500 E HA 0.514 4.860 4.350 -0.006 0.000 0.273 500 E C -1.707 174.575 176.600 -0.529 0.000 0.891 500 E CA -0.650 55.552 56.400 -0.330 0.000 0.757 500 E CB 2.414 32.069 29.700 -0.075 0.000 1.231 500 E HN 0.442 nan 8.360 nan 0.000 0.439 501 F N 1.159 120.891 119.950 -0.363 0.000 2.436 501 F HA 0.385 4.903 4.527 -0.015 0.000 0.340 501 F C -0.187 175.345 175.800 -0.448 0.000 1.113 501 F CA -0.382 57.366 58.000 -0.419 0.000 1.022 501 F CB 1.138 39.659 39.000 -0.799 0.000 1.128 501 F HN 0.392 nan 8.300 nan 0.000 0.466 502 H N 0.962 120.007 119.070 -0.041 0.000 2.782 502 H HA 0.508 5.057 4.556 -0.011 0.000 0.347 502 H C -1.084 174.247 175.328 0.005 0.000 1.038 502 H CA -0.772 55.258 56.048 -0.029 0.000 1.255 502 H CB 1.816 31.483 29.762 -0.158 0.000 1.623 502 H HN 0.296 nan 8.280 nan 0.000 0.525 503 V N 5.825 125.822 119.914 0.138 0.000 2.368 503 V HA 0.291 4.407 4.120 -0.006 0.000 0.266 503 V C 0.377 176.533 176.094 0.103 0.000 1.045 503 V CA -0.139 62.203 62.300 0.070 0.000 0.899 503 V CB -0.486 31.309 31.823 -0.047 0.000 1.006 503 V HN 0.619 nan 8.190 nan 0.000 0.470 504 I N 2.352 122.967 120.570 0.076 0.000 3.445 504 I HA 1.134 5.300 4.170 -0.006 0.000 0.303 504 I C 0.256 176.373 176.117 0.000 0.000 1.129 504 I CA -0.851 60.495 61.300 0.076 0.000 0.989 504 I CB 2.413 40.495 38.000 0.138 0.000 1.314 504 I HN 0.678 nan 8.210 nan 0.000 0.488 505 G N 1.417 110.216 108.800 -0.002 0.000 2.327 505 G HA2 0.144 4.100 3.960 -0.006 0.000 0.291 505 G HA3 0.144 4.100 3.960 -0.006 0.000 0.291 505 G C -2.326 172.568 174.900 -0.011 0.000 1.290 505 G CA -0.769 44.299 45.100 -0.053 0.000 0.857 505 G HN 0.947 nan 8.290 nan 0.000 0.520 506 N N -0.449 118.254 118.700 0.004 0.000 2.469 506 N HA 0.465 5.201 4.740 -0.006 0.000 0.253 506 N C 1.307 176.850 175.510 0.054 0.000 0.970 506 N CA 0.370 53.464 53.050 0.072 0.000 0.940 506 N CB 1.846 40.433 38.487 0.167 0.000 1.128 506 N HN 0.712 nan 8.380 nan 0.000 0.503 507 S N 2.971 118.701 115.700 0.049 0.000 2.436 507 S HA 0.013 4.479 4.470 -0.006 0.000 0.228 507 S C 0.959 175.583 174.600 0.040 0.000 1.014 507 S CA 0.580 58.803 58.200 0.038 0.000 0.950 507 S CB 0.004 63.226 63.200 0.037 0.000 0.784 507 S HN 0.550 nan 8.310 nan 0.000 0.504 508 L N -0.790 120.461 121.223 0.048 0.000 1.665 508 L HA 0.413 4.749 4.340 -0.006 0.000 0.152 508 L C -0.300 176.599 176.870 0.048 0.000 1.320 508 L CA 1.130 55.996 54.840 0.042 0.000 1.147 508 L CB 0.761 42.839 42.059 0.032 0.000 2.398 508 L HN 0.305 nan 8.230 nan 0.000 0.483 509 T N 1.305 115.888 114.554 0.049 0.000 2.916 509 T HA 0.561 4.908 4.350 -0.006 0.000 0.298 509 T C -2.467 172.273 174.700 0.067 0.000 1.031 509 T CA -1.363 60.766 62.100 0.048 0.000 0.993 509 T CB 1.916 70.799 68.868 0.024 0.000 1.045 509 T HN 0.184 nan 8.240 nan 0.000 0.454 510 P HA 0.089 nan 4.420 nan 0.000 0.245 510 P C 0.731 178.072 177.300 0.068 0.000 1.212 510 P CA 0.187 63.368 63.100 0.134 0.000 0.774 510 P CB 0.033 31.901 31.700 0.280 0.000 0.999 511 K N -0.451 119.965 120.400 0.027 0.000 2.365 511 K HA 0.155 4.472 4.320 -0.006 0.000 0.197 511 K C 1.983 178.582 176.600 -0.001 0.000 1.042 511 K CA 0.709 56.998 56.287 0.004 0.000 0.987 511 K CB -0.576 31.918 32.500 -0.010 0.000 0.779 511 K HN -0.126 nan 8.250 nan 0.000 0.484 512 A N 2.050 124.875 122.820 0.008 0.000 1.902 512 A HA -0.139 4.177 4.320 -0.006 0.000 0.217 512 A C 1.098 178.676 177.584 -0.010 0.000 1.181 512 A CA 1.323 53.361 52.037 0.002 0.000 0.623 512 A CB -0.398 18.609 19.000 0.011 0.000 0.818 512 A HN 0.438 nan 8.150 nan 0.000 0.443 513 N N -0.427 118.266 118.700 -0.012 0.000 2.564 513 N HA 0.189 4.926 4.740 -0.006 0.000 0.248 513 N C 0.445 175.912 175.510 -0.071 0.000 0.986 513 N CA -0.509 52.516 53.050 -0.041 0.000 0.921 513 N CB 0.709 39.178 38.487 -0.030 0.000 1.136 513 N HN 0.113 nan 8.380 nan 0.000 0.509 514 R N 2.105 122.548 120.500 -0.095 0.000 2.115 514 R HA -0.074 4.263 4.340 -0.006 0.000 0.230 514 R C 1.579 177.750 176.300 -0.215 0.000 1.111 514 R CA 0.721 56.752 56.100 -0.117 0.000 0.976 514 R CB -0.429 29.809 30.300 -0.103 0.000 0.870 514 R HN 0.483 nan 8.270 nan 0.000 0.445 515 R N 1.052 121.363 120.500 -0.317 0.000 2.073 515 R HA -0.049 4.288 4.340 -0.006 0.000 0.234 515 R C 2.064 177.909 176.300 -0.759 0.000 1.134 515 R CA 1.410 57.134 56.100 -0.625 0.000 0.952 515 R CB -0.803 29.082 30.300 -0.692 0.000 0.850 515 R HN 0.035 nan 8.270 nan 0.000 0.433 516 V N 0.918 120.597 119.914 -0.393 0.000 2.427 516 V HA -0.173 3.943 4.120 -0.006 0.000 0.248 516 V C 2.217 178.304 176.094 -0.013 0.000 1.051 516 V CA 1.562 63.800 62.300 -0.103 0.000 1.048 516 V CB -0.612 31.224 31.823 0.021 0.000 0.666 516 V HN 0.329 nan 8.190 nan 0.000 0.456 517 L N -0.177 121.030 121.223 -0.025 0.000 2.046 517 L HA -0.144 4.192 4.340 -0.006 0.000 0.208 517 L C 2.180 179.091 176.870 0.069 0.000 1.077 517 L CA 1.907 56.799 54.840 0.086 0.000 0.747 517 L CB -0.603 41.493 42.059 0.061 0.000 0.896 517 L HN 0.204 nan 8.230 nan 0.000 0.432 518 L N -2.064 119.121 121.223 -0.063 0.000 2.083 518 L HA -0.232 4.104 4.340 -0.006 0.000 0.209 518 L C 2.449 179.356 176.870 0.062 0.000 1.083 518 L CA 1.086 55.892 54.840 -0.056 0.000 0.752 518 L CB -0.719 41.229 42.059 -0.186 0.000 0.899 518 L HN 0.434 nan 8.230 nan 0.000 0.433 519 W N 0.086 121.347 121.300 -0.065 0.000 2.418 519 W HA -0.059 4.607 4.660 0.010 0.000 0.292 519 W C 2.341 178.786 176.519 -0.124 0.000 1.213 519 W CA 0.532 57.812 57.345 -0.108 0.000 1.283 519 W CB -0.808 28.572 29.460 -0.134 0.000 1.119 519 W HN 0.126 nan 8.180 nan 0.000 0.542 520 L N -0.563 120.725 121.223 0.108 0.000 2.056 520 L HA -0.204 4.133 4.340 -0.006 0.000 0.207 520 L C 2.243 179.099 176.870 -0.023 0.000 1.078 520 L CA 0.842 55.616 54.840 -0.109 0.000 0.749 520 L CB -1.188 40.639 42.059 -0.387 0.000 0.901 520 L HN -0.263 nan 8.230 nan 0.000 0.433 521 V N 0.104 120.111 119.914 0.154 0.000 2.427 521 V HA -0.179 3.937 4.120 -0.006 0.000 0.248 521 V C 2.608 178.721 176.094 0.031 0.000 1.051 521 V CA 1.905 64.303 62.300 0.164 0.000 1.048 521 V CB -1.147 30.761 31.823 0.141 0.000 0.666 521 V HN 0.564 nan 8.190 nan 0.000 0.456 522 G N -0.287 108.522 108.800 0.015 0.000 2.418 522 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.217 522 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.217 522 G C 1.600 176.397 174.900 -0.172 0.000 1.158 522 G CA 0.857 45.927 45.100 -0.049 0.000 0.771 522 G HN 0.458 nan 8.290 nan 0.000 0.545 523 L N -0.102 120.993 121.223 -0.213 0.000 2.056 523 L HA -0.108 4.228 4.340 -0.006 0.000 0.207 523 L C 2.991 179.600 176.870 -0.435 0.000 1.078 523 L CA 1.569 56.127 54.840 -0.470 0.000 0.749 523 L CB -0.463 41.364 42.059 -0.387 0.000 0.901 523 L HN 0.330 nan 8.230 nan 0.000 0.433 524 Q N 0.276 119.998 119.800 -0.131 0.000 2.061 524 Q HA -0.250 4.086 4.340 -0.006 0.000 0.204 524 Q C 1.928 177.864 176.000 -0.107 0.000 0.984 524 Q CA 1.958 57.762 55.803 0.001 0.000 0.846 524 Q CB 0.015 28.813 28.738 0.100 0.000 0.902 524 Q HN 0.497 nan 8.270 nan 0.000 0.421 525 N N -0.158 118.427 118.700 -0.192 0.000 2.142 525 N HA -0.119 4.617 4.740 -0.006 0.000 0.186 525 N C 1.876 177.072 175.510 -0.524 0.000 1.023 525 N CA 1.347 54.168 53.050 -0.383 0.000 0.852 525 N CB -0.364 37.925 38.487 -0.330 0.000 0.998 525 N HN 0.104 nan 8.380 nan 0.000 0.424 526 V N 1.105 120.802 119.914 -0.361 0.000 2.295 526 V HA -0.192 3.925 4.120 -0.006 0.000 0.246 526 V C 1.975 177.981 176.094 -0.147 0.000 1.049 526 V CA 1.309 63.448 62.300 -0.267 0.000 1.024 526 V CB -0.644 30.981 31.823 -0.331 0.000 0.648 526 V HN 0.069 nan 8.190 nan 0.000 0.447 527 F N 0.473 120.322 119.950 -0.169 0.000 2.095 527 F HA -0.175 4.346 4.527 -0.009 0.000 0.298 527 F C 2.862 178.543 175.800 -0.199 0.000 1.104 527 F CA 1.673 59.550 58.000 -0.205 0.000 1.232 527 F CB -1.320 37.469 39.000 -0.353 0.000 0.987 527 F HN 0.131 nan 8.300 nan 0.000 0.475 528 S N -1.079 114.613 115.700 -0.014 0.000 2.368 528 S HA -0.213 4.254 4.470 -0.006 0.000 0.225 528 S C 1.978 176.633 174.600 0.091 0.000 1.030 528 S CA 1.572 59.762 58.200 -0.018 0.000 0.999 528 S CB -0.540 62.624 63.200 -0.060 0.000 0.844 528 S HN 0.551 nan 8.310 nan 0.000 0.459 529 H N -0.271 118.804 119.070 0.008 0.000 2.357 529 H HA 0.038 4.582 4.556 -0.020 0.000 0.301 529 H C 2.019 177.354 175.328 0.012 0.000 1.082 529 H CA 1.242 57.293 56.048 0.004 0.000 1.342 529 H CB 0.131 29.887 29.762 -0.010 0.000 1.389 529 H HN 0.382 nan 8.280 nan 0.000 0.511 530 Q N 0.355 120.245 119.800 0.149 0.000 2.425 530 Q HA 0.128 4.465 4.340 -0.006 0.000 0.204 530 Q C 0.315 176.363 176.000 0.081 0.000 0.933 530 Q CA 0.456 56.317 55.803 0.096 0.000 0.939 530 Q CB 0.842 29.630 28.738 0.083 0.000 1.044 530 Q HN 0.463 nan 8.270 nan 0.000 0.513 531 L N 2.598 123.867 121.223 0.076 0.000 2.732 531 L HA 0.220 4.556 4.340 -0.006 0.000 0.246 531 L C -1.553 175.346 176.870 0.049 0.000 1.407 531 L CA -1.064 53.806 54.840 0.049 0.000 0.861 531 L CB 1.148 43.210 42.059 0.006 0.000 1.161 531 L HN -0.111 nan 8.230 nan 0.000 0.510 532 P HA -0.181 nan 4.420 nan 0.000 0.221 532 P C 1.057 178.387 177.300 0.050 0.000 1.145 532 P CA 1.210 64.346 63.100 0.059 0.000 0.795 532 P CB 0.200 31.932 31.700 0.054 0.000 0.775 533 R N -1.682 118.845 120.500 0.046 0.000 2.310 533 R HA 0.215 4.552 4.340 -0.006 0.000 0.202 533 R C 0.914 177.244 176.300 0.050 0.000 0.933 533 R CA 0.101 56.225 56.100 0.041 0.000 1.054 533 R CB -0.065 30.254 30.300 0.032 0.000 0.985 533 R HN 0.240 nan 8.270 nan 0.000 0.489 534 M N 1.662 121.300 119.600 0.063 0.000 2.157 534 M HA 0.293 4.769 4.480 -0.006 0.000 0.354 534 M C -2.315 174.045 176.300 0.101 0.000 1.170 534 M CA -2.431 52.930 55.300 0.103 0.000 1.060 534 M CB 1.230 33.900 32.600 0.116 0.000 1.615 534 M HN -0.325 nan 8.290 nan 0.000 0.460 535 P HA 0.033 nan 4.420 nan 0.000 0.264 535 P C 0.516 177.900 177.300 0.140 0.000 1.193 535 P CA 0.208 63.379 63.100 0.118 0.000 0.763 535 P CB 0.643 32.415 31.700 0.120 0.000 0.810 536 K N 3.147 123.600 120.400 0.088 0.000 2.097 536 K HA -0.224 4.093 4.320 -0.006 0.000 0.206 536 K C 1.693 178.343 176.600 0.083 0.000 1.049 536 K CA 1.491 57.816 56.287 0.064 0.000 0.933 536 K CB 0.009 32.538 32.500 0.047 0.000 0.717 536 K HN 0.452 nan 8.250 nan 0.000 0.442 537 E N -0.648 119.612 120.200 0.101 0.000 2.110 537 E HA -0.233 4.113 4.350 -0.006 0.000 0.193 537 E C 1.802 178.491 176.600 0.148 0.000 0.988 537 E CA 1.030 57.491 56.400 0.102 0.000 0.804 537 E CB -0.146 29.609 29.700 0.091 0.000 0.745 537 E HN 0.383 nan 8.360 nan 0.000 0.458 538 Y N 0.976 121.316 120.300 0.067 0.000 2.163 538 Y HA -0.172 4.373 4.550 -0.009 0.000 0.288 538 Y C 1.879 177.871 175.900 0.153 0.000 1.136 538 Y CA 1.632 59.797 58.100 0.109 0.000 1.147 538 Y CB -0.183 38.355 38.460 0.131 0.000 0.987 538 Y HN 0.026 nan 8.280 nan 0.000 0.509 539 I N -0.102 120.498 120.570 0.051 0.000 2.179 539 I HA -0.342 3.824 4.170 -0.006 0.000 0.242 539 I C 2.658 178.777 176.117 0.003 0.000 1.088 539 I CA 1.268 62.483 61.300 -0.142 0.000 1.357 539 I CB -0.787 37.037 38.000 -0.293 0.000 1.051 539 I HN 0.314 nan 8.210 nan 0.000 0.409 540 A N 0.835 123.699 122.820 0.074 0.000 1.908 540 A HA -0.276 4.041 4.320 -0.006 0.000 0.218 540 A C 2.394 180.107 177.584 0.216 0.000 1.181 540 A CA 2.060 54.220 52.037 0.205 0.000 0.627 540 A CB -0.691 18.396 19.000 0.145 0.000 0.818 540 A HN 0.372 nan 8.150 nan 0.000 0.445 541 R N -0.372 120.172 120.500 0.072 0.000 2.091 541 R HA -0.079 4.257 4.340 -0.006 0.000 0.238 541 R C 1.936 178.204 176.300 -0.052 0.000 1.136 541 R CA 1.775 57.888 56.100 0.023 0.000 0.959 541 R CB -0.401 29.890 30.300 -0.015 0.000 0.856 541 R HN 0.520 nan 8.270 nan 0.000 0.437 542 L N -0.377 120.738 121.223 -0.180 0.000 2.095 542 L HA -0.080 4.257 4.340 -0.006 0.000 0.204 542 L C 2.354 179.084 176.870 -0.232 0.000 1.080 542 L CA 0.605 55.214 54.840 -0.385 0.000 0.759 542 L CB -0.269 41.492 42.059 -0.497 0.000 0.914 542 L HN 0.080 nan 8.230 nan 0.000 0.439 543 V N -0.616 119.287 119.914 -0.018 0.000 2.469 543 V HA -0.269 3.847 4.120 -0.006 0.000 0.251 543 V C 1.769 177.711 176.094 -0.253 0.000 1.064 543 V CA 1.810 64.069 62.300 -0.070 0.000 1.066 543 V CB -0.509 31.284 31.823 -0.049 0.000 0.667 543 V HN 0.284 nan 8.190 nan 0.000 0.461 544 F N -0.410 119.538 119.950 -0.004 0.000 2.693 544 F HA 0.255 4.781 4.527 -0.002 0.000 0.303 544 F C 0.852 176.648 175.800 -0.007 0.000 1.097 544 F CA -0.640 57.361 58.000 0.001 0.000 1.330 544 F CB -0.017 38.983 39.000 -0.000 0.000 1.067 544 F HN 0.127 nan 8.300 nan 0.000 0.565 545 D N 0.713 121.161 120.400 0.080 0.000 2.348 545 D HA 0.106 4.743 4.640 -0.006 0.000 0.253 545 D C -1.779 174.583 176.300 0.102 0.000 1.161 545 D CA -1.833 52.217 54.000 0.083 0.000 0.876 545 D CB 1.319 42.142 40.800 0.039 0.000 1.160 545 D HN -0.102 nan 8.370 nan 0.000 0.459 546 P HA -0.158 nan 4.420 nan 0.000 0.220 546 P C 0.336 177.647 177.300 0.019 0.000 1.144 546 P CA 1.314 64.444 63.100 0.050 0.000 0.800 546 P CB 0.188 31.915 31.700 0.046 0.000 0.772 547 K N -2.500 117.925 120.400 0.041 0.000 2.426 547 K HA 0.032 4.349 4.320 -0.006 0.000 0.193 547 K C 0.104 176.566 176.600 -0.230 0.000 1.028 547 K CA 0.213 56.453 56.287 -0.078 0.000 1.047 547 K CB -0.134 32.316 32.500 -0.083 0.000 0.821 547 K HN 0.360 nan 8.250 nan 0.000 0.513 548 H N 0.324 119.295 119.070 -0.165 0.000 2.492 548 H HA 0.339 4.890 4.556 -0.008 0.000 0.345 548 H C -0.576 174.561 175.328 -0.318 0.000 1.136 548 H CA -0.451 55.449 56.048 -0.247 0.000 1.202 548 H CB 1.328 30.980 29.762 -0.184 0.000 1.524 548 H HN -0.181 nan 8.280 nan 0.000 0.506 549 K N 1.075 121.182 120.400 -0.488 0.000 2.350 549 K HA 0.639 4.955 4.320 -0.006 0.000 0.241 549 K C -0.890 175.375 176.600 -0.558 0.000 0.994 549 K CA -0.989 54.964 56.287 -0.557 0.000 0.839 549 K CB 2.171 34.198 32.500 -0.788 0.000 1.244 549 K HN 0.487 nan 8.250 nan 0.000 0.443 550 T N 1.579 116.005 114.554 -0.213 0.000 2.928 550 T HA 0.231 4.577 4.350 -0.006 0.000 0.296 550 T C -1.349 173.451 174.700 0.167 0.000 1.000 550 T CA -0.705 61.432 62.100 0.060 0.000 0.989 550 T CB 1.057 70.005 68.868 0.133 0.000 1.005 550 T HN 0.307 nan 8.240 nan 0.000 0.442 551 L N 4.081 125.504 121.223 0.334 0.000 2.283 551 L HA 0.738 5.074 4.340 -0.006 0.000 0.287 551 L C 0.043 177.007 176.870 0.158 0.000 1.073 551 L CA -0.268 54.712 54.840 0.233 0.000 0.822 551 L CB -0.421 41.769 42.059 0.219 0.000 1.186 551 L HN 0.774 nan 8.230 nan 0.000 0.436 552 A N 5.299 128.155 122.820 0.061 0.000 2.305 552 A HA 0.622 4.938 4.320 -0.006 0.000 0.322 552 A C -0.990 176.511 177.584 -0.139 0.000 1.187 552 A CA -0.621 51.367 52.037 -0.082 0.000 0.825 552 A CB 0.883 19.747 19.000 -0.226 0.000 1.164 552 A HN 0.739 nan 8.150 nan 0.000 0.498 553 L N 4.510 125.596 121.223 -0.228 0.000 2.276 553 L HA 0.537 4.874 4.340 -0.006 0.000 0.286 553 L C -1.043 175.556 176.870 -0.452 0.000 1.024 553 L CA -0.223 54.376 54.840 -0.402 0.000 0.826 553 L CB 0.577 42.430 42.059 -0.344 0.000 1.211 553 L HN 0.510 nan 8.230 nan 0.000 0.422 554 I N 5.392 125.669 120.570 -0.488 0.000 2.433 554 I HA 0.444 4.611 4.170 -0.006 0.000 0.292 554 I C -0.345 175.571 176.117 -0.335 0.000 1.001 554 I CA -0.602 60.425 61.300 -0.455 0.000 1.119 554 I CB 1.706 39.328 38.000 -0.630 0.000 1.289 554 I HN 0.661 nan 8.210 nan 0.000 0.438 555 K N 4.304 124.550 120.400 -0.256 0.000 2.545 555 K HA 0.430 4.746 4.320 -0.006 0.000 0.252 555 K C -0.899 175.644 176.600 -0.095 0.000 0.948 555 K CA -0.534 55.647 56.287 -0.177 0.000 0.827 555 K CB 1.790 34.169 32.500 -0.202 0.000 1.128 555 K HN 0.470 nan 8.250 nan 0.000 0.429 556 D N 2.812 123.183 120.400 -0.047 0.000 2.716 556 D HA -0.180 4.457 4.640 -0.006 0.000 0.239 556 D C 0.866 177.183 176.300 0.027 0.000 1.125 556 D CA 1.812 55.808 54.000 -0.005 0.000 0.681 556 D CB -1.126 39.666 40.800 -0.012 0.000 1.070 556 D HN 1.203 nan 8.370 nan 0.000 0.432 557 G N 0.222 109.061 108.800 0.066 0.000 2.196 557 G HA2 -0.396 3.560 3.960 -0.006 0.000 0.268 557 G HA3 -0.396 3.560 3.960 -0.006 0.000 0.268 557 G C 0.418 175.451 174.900 0.221 0.000 0.975 557 G CA 0.975 46.193 45.100 0.196 0.000 0.648 557 G HN 0.653 nan 8.290 nan 0.000 0.538 558 R N -0.082 120.445 120.500 0.044 0.000 2.460 558 R HA 0.587 4.924 4.340 -0.006 0.000 0.303 558 R C 0.090 176.310 176.300 -0.133 0.000 0.968 558 R CA -0.693 55.409 56.100 0.003 0.000 0.889 558 R CB 1.377 31.666 30.300 -0.018 0.000 1.123 558 R HN 0.050 nan 8.270 nan 0.000 0.455 559 V N 7.021 126.850 119.914 -0.141 0.000 2.479 559 V HA 0.061 4.178 4.120 -0.006 0.000 0.281 559 V C 1.169 177.129 176.094 -0.223 0.000 1.031 559 V CA 0.286 62.435 62.300 -0.252 0.000 1.038 559 V CB 0.852 32.539 31.823 -0.227 0.000 0.981 559 V HN 0.786 nan 8.190 nan 0.000 0.478 560 I N 1.888 122.296 120.570 -0.269 0.000 4.154 560 I HA 0.748 4.915 4.170 -0.006 0.000 0.334 560 I C 0.639 176.617 176.117 -0.230 0.000 1.371 560 I CA 0.082 61.238 61.300 -0.240 0.000 1.110 560 I CB 0.644 38.470 38.000 -0.290 0.000 1.085 560 I HN 0.645 nan 8.210 nan 0.000 0.398 561 G N -0.104 108.547 108.800 -0.248 0.000 2.338 561 G HA2 0.550 4.507 3.960 -0.006 0.000 0.295 561 G HA3 0.550 4.507 3.960 -0.006 0.000 0.295 561 G C -1.158 173.644 174.900 -0.163 0.000 1.461 561 G CA -0.157 44.834 45.100 -0.182 0.000 0.817 561 G HN 0.516 nan 8.290 nan 0.000 0.556 562 G N -1.367 107.414 108.800 -0.032 0.000 2.368 562 G HA2 0.591 4.547 3.960 -0.006 0.000 0.293 562 G HA3 0.591 4.547 3.960 -0.006 0.000 0.293 562 G C -1.852 173.280 174.900 0.387 0.000 1.467 562 G CA -0.621 44.543 45.100 0.106 0.000 0.804 562 G HN 0.947 nan 8.290 nan 0.000 0.535 563 I N 0.462 121.277 120.570 0.409 0.000 2.468 563 I HA 0.344 4.510 4.170 -0.006 0.000 0.285 563 I C -0.207 176.197 176.117 0.478 0.000 1.039 563 I CA -0.676 60.870 61.300 0.410 0.000 1.074 563 I CB 1.935 40.087 38.000 0.254 0.000 1.228 563 I HN 0.602 nan 8.210 nan 0.000 0.436 564 C N 8.403 127.924 119.300 0.367 0.000 2.369 564 C HA 0.744 5.200 4.460 -0.006 0.000 0.358 564 C C -0.192 174.928 174.990 0.215 0.000 1.274 564 C CA -0.367 58.789 59.018 0.231 0.000 1.935 564 C CB -0.816 26.981 27.740 0.095 0.000 2.431 564 C HN 0.674 nan 8.230 nan 0.000 0.545 565 F N 3.574 123.550 119.950 0.043 0.000 2.664 565 F HA 0.757 5.276 4.527 -0.014 0.000 0.317 565 F C -0.778 174.997 175.800 -0.041 0.000 1.108 565 F CA -1.263 56.743 58.000 0.009 0.000 0.957 565 F CB 1.219 40.220 39.000 0.001 0.000 1.365 565 F HN 0.585 nan 8.300 nan 0.000 0.475 566 R N 2.506 123.032 120.500 0.045 0.000 2.502 566 R HA 0.585 4.921 4.340 -0.006 0.000 0.300 566 R C -1.700 174.506 176.300 -0.157 0.000 0.984 566 R CA -0.748 55.155 56.100 -0.327 0.000 0.882 566 R CB 1.691 31.578 30.300 -0.688 0.000 1.180 566 R HN 0.933 nan 8.270 nan 0.000 0.444 567 M N 4.672 124.174 119.600 -0.164 0.000 2.180 567 M HA 0.302 4.779 4.480 -0.006 0.000 0.358 567 M C -0.925 175.144 176.300 -0.384 0.000 1.233 567 M CA 0.062 55.347 55.300 -0.026 0.000 1.114 567 M CB 0.859 33.526 32.600 0.111 0.000 1.594 567 M HN 0.468 nan 8.290 nan 0.000 0.467 568 F N 3.828 123.727 119.950 -0.086 0.000 2.531 568 F HA 0.304 4.827 4.527 -0.007 0.000 0.333 568 F C -1.553 174.102 175.800 -0.243 0.000 1.292 568 F CA -1.779 56.061 58.000 -0.265 0.000 1.184 568 F CB 0.184 38.762 39.000 -0.704 0.000 1.426 568 F HN 0.439 nan 8.300 nan 0.000 0.559 569 P HA -0.250 nan 4.420 nan 0.000 0.216 569 P C 1.596 178.900 177.300 0.007 0.000 1.154 569 P CA 2.332 65.451 63.100 0.030 0.000 0.865 569 P CB -0.117 31.604 31.700 0.035 0.000 0.789 570 T N -2.888 111.667 114.554 0.001 0.000 2.821 570 T HA -0.110 4.236 4.350 -0.006 0.000 0.267 570 T C 1.941 176.599 174.700 -0.070 0.000 1.046 570 T CA 0.879 62.971 62.100 -0.013 0.000 1.139 570 T CB -0.848 68.028 68.868 0.013 0.000 0.871 570 T HN 0.022 nan 8.240 nan 0.000 0.454 571 Q N 1.158 120.851 119.800 -0.177 0.000 2.369 571 Q HA 0.196 4.532 4.340 -0.006 0.000 0.206 571 Q C 1.920 177.847 176.000 -0.122 0.000 0.963 571 Q CA 0.943 56.569 55.803 -0.294 0.000 0.894 571 Q CB -0.563 27.715 28.738 -0.766 0.000 0.965 571 Q HN 0.864 nan 8.270 nan 0.000 0.475 572 G N 1.013 109.772 108.800 -0.069 0.000 2.137 572 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.237 572 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.237 572 G C -0.107 174.954 174.900 0.270 0.000 1.002 572 G CA 0.555 45.714 45.100 0.098 0.000 0.702 572 G HN 0.376 nan 8.290 nan 0.000 0.515 573 F N -2.262 117.809 119.950 0.202 0.000 2.745 573 F HA 0.862 5.384 4.527 -0.008 0.000 0.316 573 F C -0.543 175.482 175.800 0.376 0.000 1.155 573 F CA -1.068 57.089 58.000 0.262 0.000 0.937 573 F CB 0.949 40.060 39.000 0.186 0.000 1.361 573 F HN 0.109 nan 8.300 nan 0.000 0.472 574 T N 0.709 115.713 114.554 0.750 0.000 2.861 574 T HA 0.328 4.674 4.350 -0.006 0.000 0.287 574 T C -1.520 173.571 174.700 0.651 0.000 1.003 574 T CA -0.587 61.891 62.100 0.630 0.000 0.977 574 T CB 1.738 70.855 68.868 0.415 0.000 0.996 574 T HN 0.797 nan 8.240 nan 0.000 0.448 575 E N 3.592 124.162 120.200 0.616 0.000 2.200 575 E HA 0.287 4.634 4.350 -0.006 0.000 0.283 575 E C -0.549 176.201 176.600 0.251 0.000 1.015 575 E CA -0.689 55.983 56.400 0.455 0.000 0.819 575 E CB 0.484 30.540 29.700 0.593 0.000 1.081 575 E HN 0.333 nan 8.360 nan 0.000 0.397 576 I N 6.425 127.073 120.570 0.131 0.000 2.301 576 I HA 0.021 4.187 4.170 -0.006 0.000 0.292 576 I C 1.000 177.127 176.117 0.017 0.000 1.046 576 I CA -0.084 61.249 61.300 0.056 0.000 1.282 576 I CB 0.913 38.930 38.000 0.028 0.000 1.409 576 I HN 0.564 nan 8.210 nan 0.000 0.484 577 V N 6.875 126.750 119.914 -0.065 0.000 2.374 577 V HA 0.089 4.205 4.120 -0.006 0.000 0.241 577 V C 0.200 175.934 176.094 -0.602 0.000 1.034 577 V CA 1.182 63.258 62.300 -0.374 0.000 1.037 577 V CB -0.150 31.335 31.823 -0.563 0.000 0.682 577 V HN 0.437 nan 8.190 nan 0.000 0.463 578 F N -0.812 119.022 119.950 -0.195 0.000 2.565 578 F HA 0.680 5.201 4.527 -0.010 0.000 0.313 578 F C -0.475 175.196 175.800 -0.214 0.000 1.091 578 F CA -1.380 56.365 58.000 -0.425 0.000 0.915 578 F CB 1.423 39.688 39.000 -1.226 0.000 1.208 578 F HN -0.116 nan 8.300 nan 0.000 0.453 579 C N 2.881 122.280 119.300 0.165 0.000 2.516 579 C HA 0.963 5.419 4.460 -0.006 0.000 0.338 579 C C -1.005 174.109 174.990 0.208 0.000 1.132 579 C CA -0.121 59.036 59.018 0.231 0.000 1.310 579 C CB -0.238 27.616 27.740 0.190 0.000 1.898 579 C HN 1.163 nan 8.230 nan 0.000 0.452 580 A N 4.516 127.502 122.820 0.278 0.000 2.599 580 A HA 0.790 5.106 4.320 -0.006 0.000 0.294 580 A C -1.966 175.649 177.584 0.051 0.000 1.055 580 A CA -0.382 51.742 52.037 0.145 0.000 0.683 580 A CB 1.155 20.317 19.000 0.269 0.000 1.278 580 A HN 1.091 nan 8.150 nan 0.000 0.412 581 V N 0.751 120.660 119.914 -0.009 0.000 2.709 581 V HA 0.609 4.725 4.120 -0.006 0.000 0.308 581 V C 0.665 176.744 176.094 -0.024 0.000 1.062 581 V CA -0.336 61.950 62.300 -0.024 0.000 0.901 581 V CB 1.959 33.789 31.823 0.013 0.000 1.003 581 V HN 1.130 nan 8.190 nan 0.000 0.425 582 T N 2.674 117.200 114.554 -0.047 0.000 2.946 582 T HA 0.028 4.375 4.350 -0.006 0.000 0.311 582 T C 1.526 176.226 174.700 -0.001 0.000 1.063 582 T CA 0.725 62.811 62.100 -0.023 0.000 1.139 582 T CB 0.722 69.566 68.868 -0.040 0.000 0.994 582 T HN 0.843 nan 8.240 nan 0.000 0.547 583 S N 3.718 119.424 115.700 0.009 0.000 2.372 583 S HA -0.209 4.257 4.470 -0.006 0.000 0.227 583 S C 2.087 176.693 174.600 0.011 0.000 1.044 583 S CA 1.777 59.981 58.200 0.007 0.000 1.050 583 S CB -0.446 62.756 63.200 0.003 0.000 0.901 583 S HN 0.945 nan 8.310 nan 0.000 0.447 584 N N 0.658 119.363 118.700 0.009 0.000 2.520 584 N HA -0.123 4.614 4.740 -0.006 0.000 0.185 584 N C 0.713 176.244 175.510 0.034 0.000 1.068 584 N CA 0.800 53.858 53.050 0.014 0.000 0.911 584 N CB -0.084 38.406 38.487 0.006 0.000 0.961 584 N HN 0.369 nan 8.380 nan 0.000 0.446 585 E N 0.196 120.425 120.200 0.049 0.000 2.498 585 E HA 0.135 4.482 4.350 -0.006 0.000 0.203 585 E C 0.094 176.798 176.600 0.172 0.000 1.013 585 E CA -0.097 56.379 56.400 0.125 0.000 0.927 585 E CB 0.577 30.323 29.700 0.077 0.000 1.012 585 E HN 0.547 nan 8.360 nan 0.000 0.482 586 Q N 0.088 119.938 119.800 0.083 0.000 2.471 586 Q HA 0.148 4.484 4.340 -0.006 0.000 0.223 586 Q C 0.641 176.658 176.000 0.030 0.000 1.045 586 Q CA -0.081 55.756 55.803 0.058 0.000 0.956 586 Q CB 1.359 30.106 28.738 0.016 0.000 1.249 586 Q HN -0.148 nan 8.270 nan 0.000 0.549 587 V N 0.109 120.028 119.914 0.009 0.000 4.654 587 V HA -0.316 3.800 4.120 -0.006 0.000 0.261 587 V C 0.408 176.476 176.094 -0.045 0.000 0.471 587 V CA 1.914 64.207 62.300 -0.012 0.000 0.802 587 V CB -1.849 29.968 31.823 -0.009 0.000 0.768 587 V HN 0.881 nan 8.190 nan 0.000 1.286 588 K N -0.542 119.805 120.400 -0.088 0.000 2.491 588 K HA 0.499 4.816 4.320 -0.006 0.000 0.211 588 K C 1.442 177.854 176.600 -0.313 0.000 1.210 588 K CA 0.518 56.680 56.287 -0.208 0.000 1.003 588 K CB 1.558 33.887 32.500 -0.284 0.000 1.009 588 K HN 0.916 nan 8.250 nan 0.000 0.577 589 G N 0.689 109.366 108.800 -0.205 0.000 2.192 589 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.193 589 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.193 589 G C 0.488 175.357 174.900 -0.051 0.000 0.999 589 G CA -0.192 44.819 45.100 -0.147 0.000 0.659 589 G HN 0.132 nan 8.290 nan 0.000 0.503 590 Y N 1.106 121.448 120.300 0.069 0.000 2.224 590 Y HA 0.096 4.618 4.550 -0.047 0.000 0.289 590 Y C 2.898 178.911 175.900 0.188 0.000 1.146 590 Y CA 1.932 60.115 58.100 0.138 0.000 1.182 590 Y CB -0.760 37.738 38.460 0.064 0.000 0.983 590 Y HN 0.276 nan 8.280 nan 0.000 0.524 591 G N -1.164 107.801 108.800 0.275 0.000 2.418 591 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.217 591 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.217 591 G C 1.750 176.869 174.900 0.364 0.000 1.158 591 G CA 1.662 46.896 45.100 0.224 0.000 0.771 591 G HN 0.351 nan 8.290 nan 0.000 0.545 592 T N -0.361 114.388 114.554 0.325 0.000 2.857 592 T HA -0.047 4.299 4.350 -0.006 0.000 0.266 592 T C 2.087 176.962 174.700 0.291 0.000 1.048 592 T CA 1.306 63.563 62.100 0.261 0.000 1.139 592 T CB -0.267 68.701 68.868 0.167 0.000 0.874 592 T HN 0.371 nan 8.240 nan 0.000 0.455 593 H N 0.984 120.182 119.070 0.213 0.000 2.353 593 H HA 0.106 4.651 4.556 -0.018 0.000 0.300 593 H C 2.033 177.516 175.328 0.258 0.000 1.090 593 H CA 1.171 57.373 56.048 0.257 0.000 1.327 593 H CB -0.575 29.412 29.762 0.374 0.000 1.383 593 H HN 0.233 nan 8.280 nan 0.000 0.508 594 L N -1.008 120.438 121.223 0.372 0.000 2.017 594 L HA -0.197 4.139 4.340 -0.006 0.000 0.208 594 L C 2.454 179.415 176.870 0.152 0.000 1.073 594 L CA 1.477 56.476 54.840 0.265 0.000 0.745 594 L CB -0.268 41.971 42.059 0.300 0.000 0.894 594 L HN 0.325 nan 8.230 nan 0.000 0.432 595 M N -0.135 119.588 119.600 0.206 0.000 2.175 595 M HA -0.166 4.310 4.480 -0.006 0.000 0.264 595 M C 1.906 178.304 176.300 0.164 0.000 1.063 595 M CA 1.658 57.077 55.300 0.198 0.000 1.119 595 M CB -0.466 32.269 32.600 0.225 0.000 1.377 595 M HN 0.137 nan 8.290 nan 0.000 0.415 596 N N -0.835 117.937 118.700 0.121 0.000 2.120 596 N HA -0.206 4.531 4.740 -0.006 0.000 0.188 596 N C 1.791 177.295 175.510 -0.009 0.000 1.024 596 N CA 1.594 54.685 53.050 0.068 0.000 0.852 596 N CB -0.687 37.848 38.487 0.079 0.000 1.003 596 N HN 0.584 nan 8.380 nan 0.000 0.424 597 H N 0.256 119.184 119.070 -0.237 0.000 2.387 597 H HA 0.013 4.568 4.556 -0.002 0.000 0.299 597 H C 1.945 177.180 175.328 -0.154 0.000 1.090 597 H CA 1.028 56.840 56.048 -0.394 0.000 1.332 597 H CB -0.212 28.945 29.762 -1.007 0.000 1.386 597 H HN 0.041 nan 8.280 nan 0.000 0.516 598 L N 0.742 121.978 121.223 0.021 0.000 2.083 598 L HA -0.103 4.234 4.340 -0.006 0.000 0.209 598 L C 1.959 179.043 176.870 0.357 0.000 1.083 598 L CA 1.670 56.574 54.840 0.105 0.000 0.752 598 L CB -0.364 41.691 42.059 -0.007 0.000 0.899 598 L HN 0.155 nan 8.230 nan 0.000 0.433 599 K N -0.582 119.981 120.400 0.273 0.000 2.025 599 K HA -0.163 4.154 4.320 -0.006 0.000 0.207 599 K C 1.953 178.604 176.600 0.085 0.000 1.049 599 K CA 1.744 58.143 56.287 0.187 0.000 0.933 599 K CB -0.182 32.356 32.500 0.064 0.000 0.714 599 K HN 0.433 nan 8.250 nan 0.000 0.438 600 E N -0.046 120.152 120.200 -0.004 0.000 2.085 600 E HA -0.240 4.107 4.350 -0.006 0.000 0.194 600 E C 1.914 178.502 176.600 -0.021 0.000 0.994 600 E CA 1.282 57.643 56.400 -0.066 0.000 0.801 600 E CB -0.199 29.398 29.700 -0.172 0.000 0.743 600 E HN 0.326 nan 8.360 nan 0.000 0.453 601 Y N 1.232 121.445 120.300 -0.145 0.000 2.145 601 Y HA -0.255 4.295 4.550 0.001 0.000 0.286 601 Y C 2.217 178.104 175.900 -0.021 0.000 1.145 601 Y CA 1.827 59.865 58.100 -0.103 0.000 1.148 601 Y CB -0.128 38.225 38.460 -0.177 0.000 0.981 601 Y HN 0.132 nan 8.280 nan 0.000 0.507 602 H N -0.570 118.567 119.070 0.112 0.000 2.428 602 H HA -0.081 4.470 4.556 -0.008 0.000 0.296 602 H C 2.416 177.728 175.328 -0.026 0.000 1.062 602 H CA 1.746 57.822 56.048 0.047 0.000 1.350 602 H CB -0.069 29.773 29.762 0.133 0.000 1.403 602 H HN 0.402 nan 8.280 nan 0.000 0.533 603 I N 0.975 121.563 120.570 0.030 0.000 2.286 603 I HA -0.265 3.902 4.170 -0.006 0.000 0.248 603 I C 2.655 178.730 176.117 -0.070 0.000 1.115 603 I CA 1.198 62.471 61.300 -0.046 0.000 1.392 603 I CB -0.154 37.805 38.000 -0.069 0.000 1.065 603 I HN 0.119 nan 8.210 nan 0.000 0.418 604 K N 0.391 120.734 120.400 -0.096 0.000 2.148 604 K HA -0.192 4.125 4.320 -0.006 0.000 0.204 604 K C 1.465 177.890 176.600 -0.292 0.000 1.050 604 K CA 1.505 57.680 56.287 -0.186 0.000 0.942 604 K CB -0.025 32.341 32.500 -0.222 0.000 0.724 604 K HN 0.392 nan 8.250 nan 0.000 0.446 605 H N -0.397 118.515 119.070 -0.263 0.000 2.529 605 H HA 0.139 4.692 4.556 -0.005 0.000 0.277 605 H C -0.158 175.103 175.328 -0.111 0.000 1.004 605 H CA 0.343 56.255 56.048 -0.226 0.000 1.167 605 H CB 0.254 29.811 29.762 -0.342 0.000 1.445 605 H HN 0.285 nan 8.280 nan 0.000 0.554 606 N N 0.562 119.256 118.700 -0.011 0.000 2.740 606 N HA -0.184 4.552 4.740 -0.006 0.000 0.248 606 N C -1.244 174.293 175.510 0.044 0.000 1.062 606 N CA 0.333 53.382 53.050 -0.002 0.000 0.704 606 N CB -1.314 37.162 38.487 -0.017 0.000 0.968 606 N HN 0.417 nan 8.380 nan 0.000 0.547 607 I N 0.883 121.505 120.570 0.086 0.000 2.382 607 I HA 0.189 4.356 4.170 -0.006 0.000 0.285 607 I C 0.813 176.944 176.117 0.023 0.000 1.007 607 I CA -0.636 60.747 61.300 0.140 0.000 1.142 607 I CB 1.143 39.323 38.000 0.300 0.000 1.289 607 I HN 0.062 nan 8.210 nan 0.000 0.453 608 L N 6.991 128.183 121.223 -0.052 0.000 2.872 608 L HA 0.313 4.649 4.340 -0.006 0.000 0.245 608 L C -0.958 175.492 176.870 -0.701 0.000 1.211 608 L CA -0.074 54.553 54.840 -0.355 0.000 1.013 608 L CB -0.278 41.564 42.059 -0.361 0.000 1.326 608 L HN 0.490 nan 8.230 nan 0.000 0.525 609 Y N -0.960 119.221 120.300 -0.198 0.000 2.433 609 Y HA 0.532 5.078 4.550 -0.006 0.000 0.337 609 Y C -0.507 175.378 175.900 -0.025 0.000 1.026 609 Y CA -0.821 57.176 58.100 -0.172 0.000 1.037 609 Y CB 1.894 40.350 38.460 -0.007 0.000 1.245 609 Y HN -0.194 nan 8.280 nan 0.000 0.443 610 F N 3.691 123.610 119.950 -0.051 0.000 2.495 610 F HA 0.678 5.205 4.527 -0.000 0.000 0.327 610 F C -0.559 175.194 175.800 -0.078 0.000 1.103 610 F CA -1.663 56.301 58.000 -0.061 0.000 0.949 610 F CB 1.491 40.392 39.000 -0.164 0.000 1.142 610 F HN 0.218 nan 8.300 nan 0.000 0.457 611 L N 1.885 123.207 121.223 0.164 0.000 2.381 611 L HA 0.782 5.118 4.340 -0.006 0.000 0.268 611 L C -0.223 176.625 176.870 -0.038 0.000 0.997 611 L CA -0.433 54.350 54.840 -0.096 0.000 0.818 611 L CB 2.604 44.411 42.059 -0.421 0.000 1.310 611 L HN 0.651 nan 8.230 nan 0.000 0.416 612 T N 0.479 114.924 114.554 -0.183 0.000 2.830 612 T HA 0.446 4.792 4.350 -0.006 0.000 0.322 612 T C -1.889 172.563 174.700 -0.413 0.000 1.501 612 T CA -0.392 61.575 62.100 -0.222 0.000 1.036 612 T CB 0.978 69.674 68.868 -0.286 0.000 1.379 612 T HN 0.261 nan 8.240 nan 0.000 0.493 613 Y N 1.919 122.099 120.300 -0.200 0.000 2.417 613 Y HA 0.652 5.197 4.550 -0.009 0.000 0.336 613 Y C 0.612 176.358 175.900 -0.256 0.000 0.961 613 Y CA -0.526 57.476 58.100 -0.163 0.000 1.215 613 Y CB 1.263 39.729 38.460 0.010 0.000 1.120 613 Y HN 0.785 nan 8.280 nan 0.000 0.499 614 A N 3.814 126.537 122.820 -0.161 0.000 2.301 614 A HA 0.374 4.690 4.320 -0.006 0.000 0.312 614 A C -0.227 177.366 177.584 0.014 0.000 1.182 614 A CA -0.842 51.123 52.037 -0.120 0.000 0.826 614 A CB 0.320 19.205 19.000 -0.193 0.000 1.134 614 A HN 0.669 nan 8.150 nan 0.000 0.501 615 D N 1.125 121.552 120.400 0.046 0.000 2.382 615 D HA -0.012 4.624 4.640 -0.006 0.000 0.240 615 D C 1.110 177.411 176.300 0.002 0.000 1.146 615 D CA 0.182 54.179 54.000 -0.005 0.000 0.897 615 D CB 0.999 41.793 40.800 -0.010 0.000 1.197 615 D HN 0.825 nan 8.370 nan 0.000 0.432 616 E N 1.104 121.242 120.200 -0.105 0.000 2.118 616 E HA -0.238 4.108 4.350 -0.006 0.000 0.195 616 E C 0.760 177.439 176.600 0.132 0.000 0.992 616 E CA 1.253 57.628 56.400 -0.042 0.000 0.804 616 E CB 0.003 29.621 29.700 -0.137 0.000 0.741 616 E HN 0.464 nan 8.360 nan 0.000 0.458 617 Y N -0.843 119.500 120.300 0.072 0.000 2.578 617 Y HA 0.232 4.775 4.550 -0.012 0.000 0.297 617 Y C 1.488 177.434 175.900 0.078 0.000 1.176 617 Y CA 0.373 58.512 58.100 0.064 0.000 1.315 617 Y CB -0.270 38.218 38.460 0.046 0.000 1.031 617 Y HN 0.147 nan 8.280 nan 0.000 0.524 618 A N -1.187 121.779 122.820 0.244 0.000 2.419 618 A HA 0.220 4.537 4.320 -0.006 0.000 0.233 618 A C 1.920 179.687 177.584 0.305 0.000 1.217 618 A CA -0.159 52.015 52.037 0.229 0.000 0.944 618 A CB -0.431 18.716 19.000 0.245 0.000 1.025 618 A HN 0.321 nan 8.150 nan 0.000 0.524 619 I N 0.454 121.191 120.570 0.278 0.000 2.185 619 I HA -0.310 3.856 4.170 -0.006 0.000 0.246 619 I C 2.645 178.894 176.117 0.219 0.000 1.088 619 I CA 1.594 63.054 61.300 0.266 0.000 1.347 619 I CB -0.437 37.664 38.000 0.168 0.000 1.041 619 I HN 0.406 nan 8.210 nan 0.000 0.415 620 G N -0.242 108.655 108.800 0.162 0.000 2.450 620 G HA2 -0.333 3.624 3.960 -0.006 0.000 0.220 620 G HA3 -0.333 3.624 3.960 -0.006 0.000 0.220 620 G C 1.562 176.506 174.900 0.073 0.000 1.130 620 G CA 0.860 46.025 45.100 0.108 0.000 0.760 620 G HN 0.441 nan 8.290 nan 0.000 0.557 621 Y N 0.842 121.098 120.300 -0.072 0.000 2.163 621 Y HA -0.013 4.562 4.550 0.042 0.000 0.288 621 Y C 2.310 178.039 175.900 -0.284 0.000 1.136 621 Y CA 1.276 59.242 58.100 -0.224 0.000 1.147 621 Y CB -0.432 37.785 38.460 -0.404 0.000 0.987 621 Y HN 0.150 nan 8.280 nan 0.000 0.509 622 F N 0.912 120.686 119.950 -0.293 0.000 2.171 622 F HA -0.128 4.405 4.527 0.011 0.000 0.300 622 F C 2.307 178.010 175.800 -0.163 0.000 1.090 622 F CA 1.733 59.417 58.000 -0.526 0.000 1.293 622 F CB -0.540 38.124 39.000 -0.559 0.000 1.013 622 F HN -0.029 nan 8.300 nan 0.000 0.486 623 K N 0.304 120.766 120.400 0.103 0.000 2.057 623 K HA -0.226 4.090 4.320 -0.006 0.000 0.207 623 K C 2.090 178.721 176.600 0.051 0.000 1.049 623 K CA 1.486 57.841 56.287 0.114 0.000 0.931 623 K CB -0.259 32.295 32.500 0.090 0.000 0.714 623 K HN 0.168 nan 8.250 nan 0.000 0.440 624 K N 0.945 121.324 120.400 -0.034 0.000 2.147 624 K HA -0.138 4.178 4.320 -0.006 0.000 0.205 624 K C 1.497 178.069 176.600 -0.047 0.000 1.049 624 K CA 1.146 57.406 56.287 -0.046 0.000 0.936 624 K CB 0.256 32.715 32.500 -0.068 0.000 0.722 624 K HN 0.012 nan 8.250 nan 0.000 0.446 625 Q N -0.483 119.263 119.800 -0.089 0.000 2.373 625 Q HA 0.100 4.436 4.340 -0.006 0.000 0.206 625 Q C 0.794 176.920 176.000 0.210 0.000 0.942 625 Q CA 0.871 56.694 55.803 0.034 0.000 0.953 625 Q CB 0.834 29.549 28.738 -0.037 0.000 1.022 625 Q HN 0.588 nan 8.270 nan 0.000 0.502 626 G N 0.514 109.413 108.800 0.165 0.000 2.141 626 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.242 626 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.242 626 G C -0.119 174.853 174.900 0.120 0.000 0.982 626 G CA -0.322 44.839 45.100 0.101 0.000 0.662 626 G HN 0.326 nan 8.290 nan 0.000 0.527 627 F N 0.700 120.672 119.950 0.036 0.000 2.380 627 F HA 0.678 5.207 4.527 0.002 0.000 0.325 627 F C 0.964 176.778 175.800 0.023 0.000 1.136 627 F CA 0.468 58.497 58.000 0.049 0.000 1.171 627 F CB 1.797 40.865 39.000 0.115 0.000 1.230 627 F HN 0.157 nan 8.300 nan 0.000 0.554 628 S N 0.276 116.076 115.700 0.168 0.000 2.588 628 S HA 0.336 4.803 4.470 -0.006 0.000 0.275 628 S C 0.048 174.677 174.600 0.047 0.000 1.130 628 S CA -0.871 57.380 58.200 0.086 0.000 0.855 628 S CB 1.777 64.998 63.200 0.035 0.000 1.116 628 S HN 0.654 nan 8.310 nan 0.000 0.472 629 K N 0.567 120.984 120.400 0.028 0.000 2.418 629 K HA 0.100 4.416 4.320 -0.006 0.000 0.195 629 K C -0.607 175.982 176.600 -0.017 0.000 1.035 629 K CA 0.369 56.655 56.287 -0.002 0.000 1.003 629 K CB -0.059 32.447 32.500 0.010 0.000 0.793 629 K HN 0.487 nan 8.250 nan 0.000 0.494 630 D N 1.743 122.139 120.400 -0.008 0.000 2.336 630 D HA 0.086 4.723 4.640 -0.006 0.000 0.249 630 D C -0.222 176.061 176.300 -0.029 0.000 1.213 630 D CA 0.139 54.132 54.000 -0.012 0.000 0.870 630 D CB 0.710 41.509 40.800 -0.002 0.000 1.076 630 D HN -0.067 nan 8.370 nan 0.000 0.483 631 I N 2.519 123.065 120.570 -0.040 0.000 2.315 631 I HA 0.120 4.286 4.170 -0.006 0.000 0.291 631 I C 1.456 177.544 176.117 -0.048 0.000 1.006 631 I CA -0.331 60.931 61.300 -0.065 0.000 1.265 631 I CB 1.252 39.203 38.000 -0.082 0.000 1.387 631 I HN 0.170 nan 8.210 nan 0.000 0.475 632 K N 3.506 123.861 120.400 -0.075 0.000 2.284 632 K HA 0.163 4.479 4.320 -0.006 0.000 0.198 632 K C 0.389 176.877 176.600 -0.187 0.000 1.048 632 K CA 0.292 56.517 56.287 -0.103 0.000 0.987 632 K CB 0.443 32.903 32.500 -0.068 0.000 0.800 632 K HN 0.328 nan 8.250 nan 0.000 0.486 633 V N 4.460 124.224 119.914 -0.250 0.000 2.529 633 V HA 0.034 4.151 4.120 -0.006 0.000 0.292 633 V C -2.249 173.815 176.094 -0.050 0.000 1.028 633 V CA -1.358 60.803 62.300 -0.231 0.000 1.074 633 V CB 0.407 32.068 31.823 -0.270 0.000 0.958 633 V HN 0.072 nan 8.190 nan 0.000 0.481 634 P HA 0.058 nan 4.420 nan 0.000 0.266 634 P C 0.737 177.868 177.300 -0.283 0.000 1.195 634 P CA -0.134 62.893 63.100 -0.121 0.000 0.768 634 P CB 0.550 32.180 31.700 -0.117 0.000 0.838 635 K N 2.305 122.461 120.400 -0.406 0.000 2.103 635 K HA -0.175 4.142 4.320 -0.006 0.000 0.207 635 K C 1.712 177.877 176.600 -0.727 0.000 1.048 635 K CA 2.063 57.785 56.287 -0.941 0.000 0.930 635 K CB -0.329 31.898 32.500 -0.456 0.000 0.716 635 K HN 0.526 nan 8.250 nan 0.000 0.444 636 S N 0.190 115.681 115.700 -0.349 0.000 2.469 636 S HA -0.064 4.402 4.470 -0.006 0.000 0.238 636 S C 1.739 176.248 174.600 -0.153 0.000 0.998 636 S CA 0.453 58.536 58.200 -0.195 0.000 0.957 636 S CB -0.170 62.963 63.200 -0.112 0.000 0.764 636 S HN 0.305 nan 8.310 nan 0.000 0.514 637 R N 0.075 120.446 120.500 -0.214 0.000 2.210 637 R HA 0.099 4.435 4.340 -0.006 0.000 0.203 637 R C 1.737 177.980 176.300 -0.095 0.000 1.010 637 R CA 1.212 57.223 56.100 -0.149 0.000 1.008 637 R CB -0.227 30.036 30.300 -0.061 0.000 0.923 637 R HN 0.854 nan 8.270 nan 0.000 0.469 638 Y N -1.574 118.706 120.300 -0.034 0.000 2.483 638 Y HA 0.279 4.827 4.550 -0.003 0.000 0.258 638 Y C 0.495 176.498 175.900 0.173 0.000 1.083 638 Y CA -1.327 56.779 58.100 0.011 0.000 1.283 638 Y CB -0.431 37.821 38.460 -0.346 0.000 1.178 638 Y HN -0.226 nan 8.280 nan 0.000 0.515 639 L N 3.112 124.335 121.223 -0.001 0.000 2.513 639 L HA 0.441 4.777 4.340 -0.006 0.000 0.272 639 L C 1.282 178.258 176.870 0.177 0.000 1.187 639 L CA 1.446 56.348 54.840 0.103 0.000 0.895 639 L CB 0.299 42.319 42.059 -0.066 0.000 1.147 639 L HN 0.748 nan 8.230 nan 0.000 0.483 640 G N 3.022 111.901 108.800 0.133 0.000 2.179 640 G HA2 -0.377 3.579 3.960 -0.006 0.000 0.260 640 G HA3 -0.377 3.579 3.960 -0.006 0.000 0.260 640 G C 0.631 175.472 174.900 -0.097 0.000 0.977 640 G CA 0.746 45.846 45.100 0.001 0.000 0.641 640 G HN 0.687 nan 8.290 nan 0.000 0.533 641 Y N 0.553 120.876 120.300 0.039 0.000 2.351 641 Y HA 0.427 4.973 4.550 -0.007 0.000 0.291 641 Y C 2.143 178.064 175.900 0.034 0.000 1.153 641 Y CA 0.679 58.727 58.100 -0.088 0.000 1.193 641 Y CB 0.063 38.318 38.460 -0.340 0.000 1.187 641 Y HN 0.479 nan 8.280 nan 0.000 0.524 642 I N -0.037 120.711 120.570 0.296 0.000 2.612 642 I HA 0.306 4.473 4.170 -0.006 0.000 0.295 642 I C -0.650 175.642 176.117 0.292 0.000 1.011 642 I CA -0.898 60.608 61.300 0.343 0.000 1.326 642 I CB 1.060 39.236 38.000 0.292 0.000 1.427 642 I HN -0.060 nan 8.210 nan 0.000 0.537 643 K N 3.465 124.037 120.400 0.287 0.000 2.234 643 K HA 0.257 4.574 4.320 -0.006 0.000 0.282 643 K C -0.983 175.573 176.600 -0.073 0.000 1.039 643 K CA -0.559 55.772 56.287 0.073 0.000 0.928 643 K CB 0.777 33.291 32.500 0.024 0.000 1.039 643 K HN 0.695 nan 8.250 nan 0.000 0.470 644 D N 1.170 121.368 120.400 -0.337 0.000 2.225 644 D HA 0.222 4.858 4.640 -0.006 0.000 0.249 644 D C -0.778 175.013 176.300 -0.849 0.000 1.052 644 D CA -0.323 53.203 54.000 -0.790 0.000 0.909 644 D CB 0.550 41.085 40.800 -0.440 0.000 1.186 644 D HN 0.252 nan 8.370 nan 0.000 0.431 645 Y N -0.741 119.069 120.300 -0.815 0.000 2.598 645 Y HA 0.371 4.922 4.550 0.001 0.000 0.340 645 Y C 0.200 175.940 175.900 -0.267 0.000 1.038 645 Y CA -1.438 56.434 58.100 -0.380 0.000 1.100 645 Y CB 1.407 39.731 38.460 -0.227 0.000 1.281 645 Y HN 0.385 nan 8.280 nan 0.000 0.488 646 E N 0.507 120.705 120.200 -0.003 0.000 2.324 646 E HA 0.385 4.731 4.350 -0.006 0.000 0.271 646 E C 0.865 177.470 176.600 0.008 0.000 1.028 646 E CA 0.981 57.370 56.400 -0.019 0.000 0.890 646 E CB 0.231 29.915 29.700 -0.026 0.000 1.004 646 E HN 0.768 nan 8.360 nan 0.000 0.431 647 G N 2.820 111.622 108.800 0.004 0.000 2.166 647 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.260 647 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.260 647 G C 0.311 175.224 174.900 0.023 0.000 0.986 647 G CA 0.373 45.477 45.100 0.006 0.000 0.683 647 G HN 0.831 nan 8.290 nan 0.000 0.527 648 A N -0.800 122.063 122.820 0.072 0.000 2.282 648 A HA 0.857 5.174 4.320 -0.006 0.000 0.319 648 A C 0.377 178.082 177.584 0.201 0.000 1.121 648 A CA 0.442 52.556 52.037 0.128 0.000 0.836 648 A CB 1.068 20.181 19.000 0.188 0.000 1.146 648 A HN 0.655 nan 8.150 nan 0.000 0.494 649 T N 1.939 116.573 114.554 0.133 0.000 2.758 649 T HA 0.403 4.749 4.350 -0.006 0.000 0.285 649 T C -0.235 174.421 174.700 -0.073 0.000 0.981 649 T CA -0.240 61.899 62.100 0.065 0.000 0.965 649 T CB 0.688 69.568 68.868 0.019 0.000 0.927 649 T HN 0.549 nan 8.240 nan 0.000 0.448 650 L N 5.067 126.167 121.223 -0.206 0.000 2.462 650 L HA 0.456 4.793 4.340 -0.006 0.000 0.272 650 L C -0.506 176.158 176.870 -0.344 0.000 1.166 650 L CA 0.768 55.245 54.840 -0.604 0.000 0.880 650 L CB -0.271 41.389 42.059 -0.665 0.000 1.142 650 L HN 0.658 nan 8.230 nan 0.000 0.473 651 M N 4.660 124.057 119.600 -0.337 0.000 2.572 651 M HA 0.486 4.962 4.480 -0.006 0.000 0.299 651 M C -0.900 175.369 176.300 -0.052 0.000 1.205 651 M CA -0.598 54.626 55.300 -0.127 0.000 0.876 651 M CB 2.427 34.993 32.600 -0.058 0.000 1.728 651 M HN 0.614 nan 8.290 nan 0.000 0.458 652 E N 0.738 120.936 120.200 -0.004 0.000 2.293 652 E HA 0.507 4.853 4.350 -0.006 0.000 0.270 652 E C -2.042 174.382 176.600 -0.292 0.000 0.879 652 E CA -0.687 55.648 56.400 -0.107 0.000 0.756 652 E CB 2.724 32.356 29.700 -0.114 0.000 1.208 652 E HN 0.822 nan 8.360 nan 0.000 0.428 653 C N 4.005 122.949 119.300 -0.593 0.000 2.340 653 C HA 0.432 4.888 4.460 -0.006 0.000 0.323 653 C C -0.496 174.181 174.990 -0.521 0.000 1.260 653 C CA -0.379 58.162 59.018 -0.795 0.000 1.464 653 C CB 0.445 27.278 27.740 -1.511 0.000 2.156 653 C HN 0.884 nan 8.230 nan 0.000 0.476 654 E N 4.854 124.802 120.200 -0.419 0.000 2.115 654 E HA 0.472 4.819 4.350 -0.006 0.000 0.282 654 E C -1.047 175.230 176.600 -0.539 0.000 0.987 654 E CA -0.515 55.544 56.400 -0.569 0.000 0.797 654 E CB 0.610 30.133 29.700 -0.295 0.000 1.086 654 E HN 0.653 nan 8.360 nan 0.000 0.397 655 L N 4.478 125.302 121.223 -0.664 0.000 2.349 655 L HA 0.211 4.547 4.340 -0.006 0.000 0.275 655 L C 0.455 177.115 176.870 -0.350 0.000 1.115 655 L CA -0.113 54.437 54.840 -0.485 0.000 0.820 655 L CB 0.714 42.450 42.059 -0.538 0.000 1.135 655 L HN 0.474 nan 8.230 nan 0.000 0.445 656 N N 3.861 122.418 118.700 -0.239 0.000 2.485 656 N HA 0.282 5.019 4.740 -0.006 0.000 0.243 656 N C -1.897 173.530 175.510 -0.138 0.000 0.987 656 N CA -1.526 51.423 53.050 -0.169 0.000 0.940 656 N CB 1.552 39.964 38.487 -0.124 0.000 1.122 656 N HN 0.317 nan 8.380 nan 0.000 0.509 657 P HA -0.091 nan 4.420 nan 0.000 0.226 657 P C -0.008 177.246 177.300 -0.077 0.000 1.146 657 P CA 0.595 63.633 63.100 -0.102 0.000 0.773 657 P CB 0.123 31.767 31.700 -0.093 0.000 0.772 658 R N 0.000 120.457 120.500 -0.072 0.000 2.786 658 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 658 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 658 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 658 R HN 0.000 nan 8.270 nan 0.000 0.535