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 1rld_1_S DATA FIRST_RESID 501 DATA SEQUENCE MQVWPPINKK KYETLSYLPD LSQEQLLSEV EYLLKNGWVP CLEFETEHGF DATA SEQUENCE VYRENNKSPG YYDGRYWTMW KLPMFGCTDA TQVLAEVEEA KKAYPQAWIR DATA SEQUENCE IIGFDNVRQV QCISFIAYKP EGY 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 501 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.322 176.300 0.036 0.000 1.140 501 M CA 0.000 55.316 55.300 0.027 0.000 0.988 501 M CB 0.000 32.613 32.600 0.022 0.000 1.302 502 Q N 2.188 122.018 119.800 0.050 0.000 2.204 502 Q HA 0.773 5.110 4.340 -0.004 0.000 0.254 502 Q C -0.975 175.078 176.000 0.088 0.000 0.981 502 Q CA -0.593 55.250 55.803 0.067 0.000 0.897 502 Q CB 2.407 31.196 28.738 0.085 0.000 1.273 502 Q HN 0.692 nan 8.270 nan 0.000 0.464 503 V N 0.812 120.781 119.914 0.092 0.000 2.547 503 V HA 0.398 4.515 4.120 -0.004 0.000 0.299 503 V C -0.549 175.648 176.094 0.173 0.000 1.040 503 V CA -1.008 61.358 62.300 0.110 0.000 0.913 503 V CB 1.966 33.823 31.823 0.056 0.000 0.992 503 V HN 0.659 nan 8.190 nan 0.000 0.449 504 W N 5.289 126.598 121.300 0.014 0.000 2.520 504 W HA 0.524 5.181 4.660 -0.004 0.000 0.323 504 W C -2.750 173.774 176.519 0.009 0.000 1.062 504 W CA -2.407 54.950 57.345 0.019 0.000 1.215 504 W CB 2.034 31.516 29.460 0.036 0.000 1.340 504 W HN 0.409 nan 8.180 nan 0.000 0.516 505 P HA 0.118 nan 4.420 nan 0.000 0.276 505 P C -1.684 175.378 177.300 -0.396 0.000 1.243 505 P CA -0.738 62.077 63.100 -0.475 0.000 0.768 505 P CB 0.820 32.209 31.700 -0.519 0.000 0.856 506 P HA -0.054 nan 4.420 nan 0.000 0.221 506 P C 0.248 177.467 177.300 -0.136 0.000 1.150 506 P CA 1.028 64.064 63.100 -0.107 0.000 0.800 506 P CB 0.225 31.892 31.700 -0.055 0.000 0.787 507 I N -3.631 116.841 120.570 -0.164 0.000 2.460 507 I HA 0.419 4.587 4.170 -0.004 0.000 0.298 507 I C -0.137 175.857 176.117 -0.204 0.000 0.989 507 I CA -0.985 60.222 61.300 -0.153 0.000 1.173 507 I CB 0.765 38.693 38.000 -0.120 0.000 1.338 507 I HN -0.283 nan 8.210 nan 0.000 0.456 508 N N 2.626 121.217 118.700 -0.181 0.000 2.747 508 N HA -0.156 4.581 4.740 -0.004 0.000 0.249 508 N C -0.414 174.971 175.510 -0.208 0.000 1.107 508 N CA 0.654 53.597 53.050 -0.178 0.000 0.707 508 N CB -0.878 37.509 38.487 -0.166 0.000 1.054 508 N HN 0.640 nan 8.380 nan 0.000 0.555 509 K N 0.526 120.778 120.400 -0.247 0.000 3.109 509 K HA 0.163 4.481 4.320 -0.004 0.000 0.214 509 K C 0.233 176.747 176.600 -0.143 0.000 1.196 509 K CA -0.267 55.876 56.287 -0.240 0.000 1.115 509 K CB 0.524 32.748 32.500 -0.459 0.000 1.103 509 K HN 0.074 nan 8.250 nan 0.000 0.467 510 K N 1.449 121.745 120.400 -0.174 0.000 2.448 510 K HA 0.100 4.418 4.320 -0.004 0.000 0.278 510 K C 0.423 176.828 176.600 -0.324 0.000 1.009 510 K CA 0.100 56.204 56.287 -0.305 0.000 0.995 510 K CB 0.740 32.966 32.500 -0.457 0.000 0.917 510 K HN -0.072 nan 8.250 nan 0.000 0.481 511 K N 2.244 122.448 120.400 -0.327 0.000 2.267 511 K HA 0.314 4.631 4.320 -0.004 0.000 0.246 511 K C -0.204 176.132 176.600 -0.439 0.000 0.954 511 K CA -0.692 55.401 56.287 -0.325 0.000 0.824 511 K CB 1.127 33.593 32.500 -0.057 0.000 1.167 511 K HN 0.431 nan 8.250 nan 0.000 0.431 512 Y N 0.944 121.353 120.300 0.182 0.000 2.669 512 Y HA 0.168 4.716 4.550 -0.004 0.000 0.302 512 Y C 0.625 176.561 175.900 0.061 0.000 1.000 512 Y CA -0.547 57.614 58.100 0.101 0.000 1.222 512 Y CB 0.208 38.735 38.460 0.112 0.000 1.209 512 Y HN 0.592 nan 8.280 nan 0.000 0.571 513 E N -0.836 119.456 120.200 0.152 0.000 3.259 513 E HA -0.240 4.108 4.350 -0.004 0.000 0.332 513 E C -0.144 176.552 176.600 0.160 0.000 1.477 513 E CA 1.363 57.835 56.400 0.120 0.000 1.742 513 E CB -1.056 28.657 29.700 0.022 0.000 1.842 513 E HN 0.346 nan 8.360 nan 0.000 0.499 514 T N 1.993 116.614 114.554 0.111 0.000 2.908 514 T HA 0.254 4.602 4.350 -0.004 0.000 0.301 514 T C 1.279 176.084 174.700 0.175 0.000 1.019 514 T CA 1.125 63.299 62.100 0.123 0.000 1.152 514 T CB -0.148 68.773 68.868 0.087 0.000 0.966 514 T HN 0.424 nan 8.240 nan 0.000 0.540 515 L N 1.850 123.160 121.223 0.145 0.000 4.937 515 L HA -0.249 4.089 4.340 -0.004 0.000 0.422 515 L C 1.793 178.765 176.870 0.169 0.000 1.059 515 L CA 0.881 55.794 54.840 0.121 0.000 1.111 515 L CB -2.216 39.873 42.059 0.050 0.000 2.033 515 L HN 0.796 nan 8.230 nan 0.000 0.708 516 S N -2.264 113.580 115.700 0.241 0.000 2.593 516 S HA 0.102 4.570 4.470 -0.004 0.000 0.217 516 S C 0.905 175.609 174.600 0.172 0.000 0.966 516 S CA 0.140 58.486 58.200 0.244 0.000 0.914 516 S CB -0.112 63.281 63.200 0.321 0.000 0.776 516 S HN 0.504 nan 8.310 nan 0.000 0.523 517 Y N 1.461 121.827 120.300 0.109 0.000 2.524 517 Y HA 0.530 5.078 4.550 -0.004 0.000 0.266 517 Y C 0.543 176.483 175.900 0.067 0.000 1.180 517 Y CA -0.867 57.288 58.100 0.091 0.000 1.244 517 Y CB 0.007 38.468 38.460 0.001 0.000 1.125 517 Y HN 0.233 nan 8.280 nan 0.000 0.524 518 L N 0.371 121.702 121.223 0.180 0.000 2.400 518 L HA 0.448 4.786 4.340 -0.004 0.000 0.264 518 L C -1.875 175.054 176.870 0.099 0.000 1.061 518 L CA -2.202 52.705 54.840 0.112 0.000 0.799 518 L CB 0.543 42.647 42.059 0.075 0.000 1.240 518 L HN -0.074 nan 8.230 nan 0.000 0.461 519 P HA 0.009 nan 4.420 nan 0.000 0.270 519 P C -1.326 176.010 177.300 0.060 0.000 1.221 519 P CA -0.208 62.931 63.100 0.065 0.000 0.788 519 P CB 0.281 32.009 31.700 0.047 0.000 0.904 520 D N 0.101 120.538 120.400 0.062 0.000 2.424 520 D HA 0.115 4.753 4.640 -0.004 0.000 0.244 520 D C -0.076 176.242 176.300 0.030 0.000 1.134 520 D CA 0.120 54.155 54.000 0.059 0.000 0.881 520 D CB 0.025 40.865 40.800 0.068 0.000 1.191 520 D HN 0.181 nan 8.370 nan 0.000 0.445 521 L N 1.949 123.178 121.223 0.011 0.000 2.416 521 L HA 0.182 4.519 4.340 -0.004 0.000 0.272 521 L C 0.843 177.708 176.870 -0.008 0.000 1.161 521 L CA -0.520 54.306 54.840 -0.023 0.000 0.845 521 L CB 0.271 42.281 42.059 -0.081 0.000 1.119 521 L HN 0.408 nan 8.230 nan 0.000 0.464 522 S N 1.196 116.888 115.700 -0.012 0.000 2.617 522 S HA 0.138 4.606 4.470 -0.004 0.000 0.269 522 S C 0.646 175.240 174.600 -0.011 0.000 1.292 522 S CA -0.808 57.388 58.200 -0.006 0.000 1.010 522 S CB 1.437 64.634 63.200 -0.006 0.000 0.944 522 S HN 0.567 nan 8.310 nan 0.000 0.536 523 Q N 0.573 120.370 119.800 -0.005 0.000 2.376 523 Q HA -0.141 4.197 4.340 -0.004 0.000 0.211 523 Q C 1.935 177.933 176.000 -0.003 0.000 0.986 523 Q CA 1.650 57.452 55.803 -0.002 0.000 0.886 523 Q CB -0.344 28.392 28.738 -0.002 0.000 0.927 523 Q HN 0.874 nan 8.270 nan 0.000 0.457 524 E N 0.162 120.357 120.200 -0.008 0.000 2.016 524 E HA -0.195 4.153 4.350 -0.004 0.000 0.190 524 E C 1.598 178.185 176.600 -0.022 0.000 0.985 524 E CA 1.073 57.467 56.400 -0.009 0.000 0.802 524 E CB 0.079 29.774 29.700 -0.008 0.000 0.762 524 E HN 0.472 nan 8.360 nan 0.000 0.448 525 Q N 0.081 119.859 119.800 -0.037 0.000 2.084 525 Q HA -0.133 4.205 4.340 -0.004 0.000 0.202 525 Q C 2.432 178.367 176.000 -0.108 0.000 0.978 525 Q CA 1.277 57.040 55.803 -0.067 0.000 0.844 525 Q CB -0.058 28.638 28.738 -0.070 0.000 0.898 525 Q HN 0.192 nan 8.270 nan 0.000 0.426 526 L N -0.018 121.146 121.223 -0.099 0.000 2.042 526 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 526 L C 2.141 178.991 176.870 -0.033 0.000 1.076 526 L CA 1.269 56.041 54.840 -0.115 0.000 0.749 526 L CB -0.624 41.429 42.059 -0.010 0.000 0.893 526 L HN 0.236 nan 8.230 nan 0.000 0.432 527 L N -1.338 119.887 121.223 0.002 0.000 2.046 527 L HA -0.174 4.163 4.340 -0.004 0.000 0.208 527 L C 2.556 179.452 176.870 0.044 0.000 1.077 527 L CA 1.578 56.441 54.840 0.038 0.000 0.747 527 L CB -0.551 41.525 42.059 0.029 0.000 0.896 527 L HN 0.193 nan 8.230 nan 0.000 0.432 528 S N -0.553 115.155 115.700 0.013 0.000 2.368 528 S HA -0.166 4.301 4.470 -0.004 0.000 0.225 528 S C 1.770 176.404 174.600 0.056 0.000 1.030 528 S CA 1.207 59.421 58.200 0.024 0.000 0.999 528 S CB -0.342 62.853 63.200 -0.009 0.000 0.844 528 S HN 0.475 nan 8.310 nan 0.000 0.459 529 E N 1.112 121.311 120.200 -0.002 0.000 2.038 529 E HA -0.097 4.251 4.350 -0.004 0.000 0.195 529 E C 2.328 179.108 176.600 0.301 0.000 1.000 529 E CA 0.974 57.400 56.400 0.043 0.000 0.803 529 E CB -0.823 28.647 29.700 -0.385 0.000 0.750 529 E HN 0.380 nan 8.360 nan 0.000 0.448 530 V N 1.055 121.139 119.914 0.284 0.000 2.490 530 V HA -0.206 3.911 4.120 -0.004 0.000 0.250 530 V C 2.203 178.422 176.094 0.208 0.000 1.061 530 V CA 1.762 64.245 62.300 0.305 0.000 1.064 530 V CB -0.455 31.513 31.823 0.242 0.000 0.670 530 V HN 0.168 nan 8.190 nan 0.000 0.461 531 E N -1.057 119.241 120.200 0.164 0.000 2.216 531 E HA -0.151 4.197 4.350 -0.004 0.000 0.192 531 E C 1.919 178.600 176.600 0.135 0.000 0.988 531 E CA 0.650 57.120 56.400 0.116 0.000 0.834 531 E CB -0.193 29.557 29.700 0.083 0.000 0.772 531 E HN 0.763 nan 8.360 nan 0.000 0.479 532 Y N 0.423 120.752 120.300 0.048 0.000 2.184 532 Y HA -0.133 4.415 4.550 -0.004 0.000 0.290 532 Y C 1.842 177.731 175.900 -0.018 0.000 1.129 532 Y CA 1.298 59.408 58.100 0.018 0.000 1.144 532 Y CB -0.268 38.232 38.460 0.066 0.000 0.995 532 Y HN 0.030 nan 8.280 nan 0.000 0.513 533 L N -0.110 121.237 121.223 0.206 0.000 1.978 533 L HA -0.314 4.024 4.340 -0.004 0.000 0.218 533 L C 2.415 179.231 176.870 -0.091 0.000 1.075 533 L CA 2.131 57.107 54.840 0.226 0.000 0.767 533 L CB -0.648 41.636 42.059 0.376 0.000 0.890 533 L HN 0.393 nan 8.230 nan 0.000 0.434 534 L N -0.041 121.175 121.223 -0.012 0.000 2.079 534 L HA -0.252 4.086 4.340 -0.004 0.000 0.210 534 L C 2.623 179.381 176.870 -0.187 0.000 1.081 534 L CA 1.801 56.606 54.840 -0.058 0.000 0.752 534 L CB -0.573 41.494 42.059 0.014 0.000 0.896 534 L HN 0.426 nan 8.230 nan 0.000 0.433 535 K N -0.864 119.391 120.400 -0.241 0.000 2.486 535 K HA -0.049 4.269 4.320 -0.004 0.000 0.194 535 K C 0.939 177.265 176.600 -0.456 0.000 1.033 535 K CA 1.062 57.191 56.287 -0.262 0.000 1.004 535 K CB -0.169 32.239 32.500 -0.153 0.000 0.798 535 K HN 0.275 nan 8.250 nan 0.000 0.495 536 N N 0.464 118.672 118.700 -0.821 0.000 2.325 536 N HA 0.078 4.816 4.740 -0.004 0.000 0.182 536 N C 0.545 175.480 175.510 -0.959 0.000 1.088 536 N CA 0.841 53.218 53.050 -1.122 0.000 0.879 536 N CB 1.205 38.367 38.487 -2.209 0.000 0.983 536 N HN 0.465 nan 8.380 nan 0.000 0.471 537 G N -1.119 107.299 108.800 -0.637 0.000 2.143 537 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.175 537 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.175 537 G C -0.985 173.902 174.900 -0.021 0.000 1.004 537 G CA -0.685 44.256 45.100 -0.266 0.000 0.671 537 G HN 0.073 nan 8.290 nan 0.000 0.512 538 W N 0.759 122.051 121.300 -0.013 0.000 2.391 538 W HA 0.645 5.303 4.660 -0.003 0.000 0.311 538 W C 0.374 176.907 176.519 0.023 0.000 1.087 538 W CA -1.741 55.611 57.345 0.012 0.000 1.209 538 W CB 1.111 30.557 29.460 -0.023 0.000 1.273 538 W HN 0.050 nan 8.180 nan 0.000 0.482 539 V N 6.736 126.822 119.914 0.285 0.000 2.450 539 V HA 0.019 4.137 4.120 -0.004 0.000 0.281 539 V C -1.411 174.721 176.094 0.063 0.000 1.019 539 V CA -1.043 61.349 62.300 0.153 0.000 1.062 539 V CB -0.091 31.807 31.823 0.124 0.000 0.979 539 V HN 0.219 nan 8.190 nan 0.000 0.477 540 P HA 0.387 nan 4.420 nan 0.000 0.277 540 P C -0.580 176.686 177.300 -0.058 0.000 1.240 540 P CA -0.350 62.729 63.100 -0.035 0.000 0.798 540 P CB 1.553 33.270 31.700 0.028 0.000 0.979 541 C N 2.292 121.533 119.300 -0.100 0.000 3.288 541 C HA 0.679 5.136 4.460 -0.004 0.000 0.318 541 C C -1.838 173.164 174.990 0.019 0.000 1.356 541 C CA -0.421 58.593 59.018 -0.006 0.000 1.359 541 C CB 0.907 28.655 27.740 0.014 0.000 1.688 541 C HN 0.401 nan 8.230 nan 0.000 0.467 542 L N 3.122 124.449 121.223 0.174 0.000 2.365 542 L HA 0.644 4.981 4.340 -0.004 0.000 0.273 542 L C -0.090 176.967 176.870 0.311 0.000 1.000 542 L CA 0.155 55.127 54.840 0.221 0.000 0.819 542 L CB 1.710 43.954 42.059 0.309 0.000 1.284 542 L HN 0.641 nan 8.230 nan 0.000 0.418 543 E N 2.630 122.998 120.200 0.280 0.000 2.195 543 E HA 0.618 4.965 4.350 -0.004 0.000 0.271 543 E C -1.525 175.411 176.600 0.560 0.000 0.923 543 E CA -0.598 56.012 56.400 0.350 0.000 0.790 543 E CB 2.637 32.474 29.700 0.228 0.000 1.155 543 E HN 0.385 nan 8.360 nan 0.000 0.402 544 F N -0.310 119.852 119.950 0.354 0.000 2.561 544 F HA 0.601 5.126 4.527 -0.003 0.000 0.313 544 F C -0.657 175.039 175.800 -0.174 0.000 1.126 544 F CA -1.174 56.911 58.000 0.143 0.000 0.918 544 F CB 1.530 40.545 39.000 0.025 0.000 1.199 544 F HN 0.125 nan 8.300 nan 0.000 0.444 545 E N 1.639 121.528 120.200 -0.517 0.000 2.176 545 E HA 0.385 4.733 4.350 -0.004 0.000 0.267 545 E C 0.229 176.714 176.600 -0.192 0.000 0.893 545 E CA -0.356 55.565 56.400 -0.799 0.000 0.761 545 E CB 1.935 30.375 29.700 -2.100 0.000 1.133 545 E HN 0.779 nan 8.360 nan 0.000 0.409 546 T N 0.893 115.362 114.554 -0.142 0.000 3.033 546 T HA 0.115 4.463 4.350 -0.004 0.000 0.248 546 T C 0.757 175.458 174.700 0.002 0.000 1.040 546 T CA 0.067 62.139 62.100 -0.046 0.000 1.133 546 T CB 0.006 68.849 68.868 -0.041 0.000 0.895 546 T HN 0.282 nan 8.240 nan 0.000 0.465 547 E N 2.405 122.520 120.200 -0.142 0.000 2.359 547 E HA 0.140 4.488 4.350 -0.004 0.000 0.187 547 E C -0.751 175.506 176.600 -0.573 0.000 1.081 547 E CA 0.083 56.292 56.400 -0.318 0.000 0.929 547 E CB -0.532 28.901 29.700 -0.445 0.000 1.086 547 E HN 0.949 nan 8.360 nan 0.000 0.462 548 H N -4.560 114.498 119.070 -0.020 0.000 6.325 548 H HA 0.001 4.555 4.556 -0.003 0.000 0.893 548 H C 0.190 175.158 175.328 -0.600 0.000 1.980 548 H CA -0.194 55.772 56.048 -0.136 0.000 1.393 548 H CB -1.506 28.159 29.762 -0.162 0.000 4.719 548 H HN 0.051 nan 8.280 nan 0.000 0.695 549 G N 1.609 109.706 108.800 -1.170 0.000 3.814 549 G HA2 0.509 4.466 3.960 -0.004 0.000 0.293 549 G HA3 0.509 4.466 3.960 -0.004 0.000 0.293 549 G C -0.935 173.023 174.900 -1.570 0.000 1.243 549 G CA -0.203 43.808 45.100 -1.814 0.000 1.053 549 G HN 0.316 nan 8.290 nan 0.000 0.562 550 F N -1.289 118.589 119.950 -0.119 0.000 2.601 550 F HA 0.424 4.949 4.527 -0.004 0.000 0.309 550 F C 0.201 176.045 175.800 0.073 0.000 1.089 550 F CA -1.078 56.900 58.000 -0.036 0.000 0.940 550 F CB 1.707 40.667 39.000 -0.067 0.000 1.273 550 F HN -0.116 nan 8.300 nan 0.000 0.450 551 V N 3.191 123.213 119.914 0.180 0.000 3.287 551 V HA 0.243 4.361 4.120 -0.004 0.000 0.306 551 V C -0.804 175.451 176.094 0.269 0.000 1.103 551 V CA 0.481 62.865 62.300 0.139 0.000 1.159 551 V CB 0.986 32.792 31.823 -0.029 0.000 1.036 551 V HN 0.761 nan 8.190 nan 0.000 0.487 552 Y N 2.094 122.407 120.300 0.022 0.000 2.930 552 Y HA 0.788 5.337 4.550 -0.003 0.000 0.336 552 Y C -1.043 174.915 175.900 0.097 0.000 1.416 552 Y CA -2.241 55.880 58.100 0.036 0.000 1.091 552 Y CB 1.108 39.526 38.460 -0.069 0.000 1.631 552 Y HN 0.501 nan 8.280 nan 0.000 0.436 553 R N 0.501 120.975 120.500 -0.043 0.000 2.508 553 R HA 0.413 4.751 4.340 -0.004 0.000 0.283 553 R C -0.570 175.750 176.300 0.034 0.000 1.120 553 R CA -0.648 55.425 56.100 -0.046 0.000 0.958 553 R CB 2.580 32.899 30.300 0.032 0.000 1.215 553 R HN 0.962 nan 8.270 nan 0.000 0.427 554 E N 1.981 122.201 120.200 0.034 0.000 2.940 554 E HA 0.063 4.411 4.350 -0.004 0.000 0.203 554 E C 0.470 177.100 176.600 0.050 0.000 0.995 554 E CA 0.150 56.619 56.400 0.116 0.000 1.396 554 E CB 0.411 30.265 29.700 0.257 0.000 1.310 554 E HN 0.574 nan 8.360 nan 0.000 0.613 555 N N 1.109 119.839 118.700 0.049 0.000 2.289 555 N HA -0.076 4.662 4.740 -0.004 0.000 0.184 555 N C 0.012 175.392 175.510 -0.217 0.000 1.016 555 N CA 1.090 54.120 53.050 -0.034 0.000 0.872 555 N CB 0.215 38.716 38.487 0.024 0.000 0.973 555 N HN 0.087 nan 8.380 nan 0.000 0.433 556 N N -0.635 117.873 118.700 -0.321 0.000 3.217 556 N HA 0.017 4.755 4.740 -0.004 0.000 0.236 556 N C -1.715 173.600 175.510 -0.325 0.000 1.136 556 N CA -0.333 52.435 53.050 -0.471 0.000 0.997 556 N CB 0.749 38.706 38.487 -0.884 0.000 1.658 556 N HN -0.167 nan 8.380 nan 0.000 0.527 557 K N 1.348 121.626 120.400 -0.202 0.000 2.832 557 K HA 0.271 4.589 4.320 -0.004 0.000 0.211 557 K C -0.275 176.245 176.600 -0.132 0.000 1.112 557 K CA -0.348 55.866 56.287 -0.122 0.000 1.108 557 K CB 0.463 32.917 32.500 -0.077 0.000 0.899 557 K HN 0.387 nan 8.250 nan 0.000 0.464 558 S N 1.959 117.571 115.700 -0.146 0.000 2.632 558 S HA 0.247 4.715 4.470 -0.004 0.000 0.267 558 S C -2.451 172.091 174.600 -0.097 0.000 1.276 558 S CA -1.229 56.910 58.200 -0.101 0.000 0.998 558 S CB 0.601 63.750 63.200 -0.084 0.000 0.953 558 S HN 0.064 nan 8.310 nan 0.000 0.547 559 P HA 0.090 nan 4.420 nan 0.000 0.251 559 P C 0.691 177.962 177.300 -0.049 0.000 1.154 559 P CA 1.369 64.437 63.100 -0.053 0.000 0.805 559 P CB -0.474 31.213 31.700 -0.022 0.000 0.759 560 G N 2.360 111.095 108.800 -0.108 0.000 2.147 560 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.244 560 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.244 560 G C -0.395 174.453 174.900 -0.088 0.000 1.005 560 G CA -0.442 44.655 45.100 -0.004 0.000 0.713 560 G HN 0.548 nan 8.290 nan 0.000 0.515 561 Y N 0.622 120.660 120.300 -0.437 0.000 2.342 561 Y HA 0.683 5.232 4.550 -0.003 0.000 0.338 561 Y C -0.530 174.979 175.900 -0.651 0.000 0.965 561 Y CA -1.488 56.395 58.100 -0.361 0.000 1.159 561 Y CB 0.861 39.167 38.460 -0.257 0.000 1.157 561 Y HN 0.176 nan 8.280 nan 0.000 0.486 562 Y N 3.465 123.336 120.300 -0.714 0.000 2.504 562 Y HA 0.299 4.848 4.550 -0.002 0.000 0.344 562 Y C -0.457 175.008 175.900 -0.725 0.000 1.023 562 Y CA -1.411 56.392 58.100 -0.496 0.000 1.020 562 Y CB 1.492 39.781 38.460 -0.286 0.000 1.282 562 Y HN 0.520 nan 8.280 nan 0.000 0.454 563 D N 1.108 121.230 120.400 -0.464 0.000 2.264 563 D HA 0.410 5.048 4.640 -0.004 0.000 0.249 563 D C 0.786 176.802 176.300 -0.473 0.000 1.070 563 D CA 1.037 54.684 54.000 -0.588 0.000 0.912 563 D CB 1.683 41.821 40.800 -1.104 0.000 1.193 563 D HN 0.956 nan 8.370 nan 0.000 0.427 564 G N 2.001 110.720 108.800 -0.134 0.000 2.144 564 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.218 564 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.218 564 G C 1.081 176.033 174.900 0.087 0.000 0.988 564 G CA 0.035 45.229 45.100 0.157 0.000 0.659 564 G HN 0.471 nan 8.290 nan 0.000 0.522 565 R N -1.069 119.378 120.500 -0.088 0.000 2.080 565 R HA 0.222 4.560 4.340 -0.004 0.000 0.222 565 R C 0.586 176.757 176.300 -0.217 0.000 1.107 565 R CA 0.573 56.537 56.100 -0.227 0.000 0.980 565 R CB -0.057 30.019 30.300 -0.373 0.000 0.879 565 R HN 0.378 nan 8.270 nan 0.000 0.439 566 Y N 0.306 120.604 120.300 -0.003 0.000 2.537 566 Y HA -0.029 4.518 4.550 -0.004 0.000 0.339 566 Y C 0.171 176.221 175.900 0.249 0.000 1.066 566 Y CA -0.629 57.500 58.100 0.048 0.000 1.357 566 Y CB 0.087 38.574 38.460 0.046 0.000 1.175 566 Y HN -0.015 nan 8.280 nan 0.000 0.525 567 W N 0.941 122.293 121.300 0.086 0.000 2.492 567 W HA 0.408 5.065 4.660 -0.004 0.000 0.373 567 W C -0.023 176.429 176.519 -0.112 0.000 1.323 567 W CA -1.574 55.743 57.345 -0.047 0.000 1.406 567 W CB 0.228 29.630 29.460 -0.095 0.000 1.398 567 W HN 0.164 nan 8.180 nan 0.000 0.671 568 T N 2.983 117.475 114.554 -0.104 0.000 2.901 568 T HA 0.260 4.608 4.350 -0.004 0.000 0.301 568 T C 0.401 174.975 174.700 -0.209 0.000 1.012 568 T CA -0.236 61.686 62.100 -0.296 0.000 1.135 568 T CB 0.068 68.519 68.868 -0.696 0.000 0.936 568 T HN -0.033 nan 8.240 nan 0.000 0.539 569 M N 2.864 122.452 119.600 -0.020 0.000 2.235 569 M HA 0.220 4.697 4.480 -0.004 0.000 0.351 569 M C -0.021 176.455 176.300 0.295 0.000 1.178 569 M CA -0.317 55.067 55.300 0.139 0.000 1.143 569 M CB 0.918 33.597 32.600 0.131 0.000 1.530 569 M HN 0.614 nan 8.290 nan 0.000 0.461 570 W N 5.881 127.375 121.300 0.323 0.000 2.311 570 W HA 0.236 4.894 4.660 -0.004 0.000 0.317 570 W C -0.181 176.466 176.519 0.213 0.000 1.065 570 W CA -0.244 57.349 57.345 0.413 0.000 1.364 570 W CB 0.536 30.247 29.460 0.419 0.000 1.233 570 W HN 0.834 nan 8.180 nan 0.000 0.409 571 K N 1.417 121.632 120.400 -0.308 0.000 1.795 571 K HA -0.315 4.002 4.320 -0.004 0.000 0.138 571 K C 0.037 176.607 176.600 -0.050 0.000 1.027 571 K CA 1.914 58.033 56.287 -0.279 0.000 0.303 571 K CB -1.376 30.860 32.500 -0.440 0.000 0.699 571 K HN 0.513 nan 8.250 nan 0.000 0.789 572 L N -0.012 121.207 121.223 -0.008 0.000 2.170 572 L HA 0.524 4.862 4.340 -0.004 0.000 0.247 572 L C -2.465 174.393 176.870 -0.021 0.000 1.078 572 L CA -2.109 52.747 54.840 0.027 0.000 0.936 572 L CB 1.796 43.895 42.059 0.066 0.000 1.528 572 L HN 0.294 nan 8.230 nan 0.000 0.455 573 P HA 0.264 nan 4.420 nan 0.000 0.279 573 P C -0.818 176.176 177.300 -0.510 0.000 1.239 573 P CA -0.108 62.736 63.100 -0.427 0.000 0.789 573 P CB 0.501 31.755 31.700 -0.744 0.000 0.933 574 M N 2.969 122.437 119.600 -0.219 0.000 3.422 574 M HA 0.226 4.704 4.480 -0.004 0.000 0.248 574 M C -0.516 175.782 176.300 -0.003 0.000 1.433 574 M CA -0.270 55.001 55.300 -0.048 0.000 1.592 574 M CB -0.833 31.785 32.600 0.030 0.000 1.078 574 M HN 0.211 nan 8.290 nan 0.000 0.578 575 F N 1.131 121.140 119.950 0.098 0.000 2.608 575 F HA 0.175 4.699 4.527 -0.004 0.000 0.380 575 F C 1.666 177.505 175.800 0.065 0.000 1.083 575 F CA 0.943 58.992 58.000 0.082 0.000 1.266 575 F CB -0.120 38.914 39.000 0.058 0.000 1.076 575 F HN 0.774 nan 8.300 nan 0.000 0.574 576 G N 1.892 110.836 108.800 0.240 0.000 2.258 576 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.274 576 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.274 576 G C 0.128 175.093 174.900 0.108 0.000 1.021 576 G CA -0.084 45.103 45.100 0.144 0.000 0.798 576 G HN 0.918 nan 8.290 nan 0.000 0.507 577 C N 0.712 120.074 119.300 0.102 0.000 2.593 577 C HA 0.683 5.141 4.460 -0.004 0.000 0.409 577 C C 2.035 177.062 174.990 0.062 0.000 1.304 577 C CA 0.829 59.894 59.018 0.078 0.000 2.007 577 C CB 0.434 28.219 27.740 0.075 0.000 2.614 577 C HN 0.804 nan 8.230 nan 0.000 0.585 578 T N -0.280 114.304 114.554 0.050 0.000 2.959 578 T HA 0.189 4.537 4.350 -0.004 0.000 0.254 578 T C -0.228 174.493 174.700 0.035 0.000 1.003 578 T CA 0.064 62.186 62.100 0.036 0.000 0.950 578 T CB -0.084 68.802 68.868 0.030 0.000 1.090 578 T HN 0.703 nan 8.240 nan 0.000 0.503 579 D N 0.735 121.161 120.400 0.043 0.000 2.453 579 D HA 0.681 5.319 4.640 -0.004 0.000 0.238 579 D C 1.161 177.493 176.300 0.053 0.000 1.088 579 D CA -0.292 53.733 54.000 0.042 0.000 0.854 579 D CB 1.396 42.219 40.800 0.038 0.000 1.076 579 D HN 0.106 nan 8.370 nan 0.000 0.533 580 A N 2.531 125.385 122.820 0.057 0.000 2.076 580 A HA -0.148 4.169 4.320 -0.004 0.000 0.220 580 A C 1.917 179.543 177.584 0.069 0.000 1.160 580 A CA 1.885 53.965 52.037 0.072 0.000 0.653 580 A CB -0.665 18.382 19.000 0.079 0.000 0.801 580 A HN 0.658 nan 8.150 nan 0.000 0.455 581 T N -1.815 112.771 114.554 0.054 0.000 2.951 581 T HA -0.118 4.230 4.350 -0.004 0.000 0.268 581 T C 1.847 176.577 174.700 0.050 0.000 1.073 581 T CA 1.346 63.474 62.100 0.047 0.000 1.134 581 T CB -0.219 68.670 68.868 0.036 0.000 0.884 581 T HN 0.499 nan 8.240 nan 0.000 0.479 582 Q N 0.876 120.709 119.800 0.055 0.000 2.061 582 Q HA -0.081 4.257 4.340 -0.004 0.000 0.204 582 Q C 2.505 178.550 176.000 0.075 0.000 0.984 582 Q CA 1.596 57.436 55.803 0.061 0.000 0.846 582 Q CB -0.738 28.038 28.738 0.064 0.000 0.902 582 Q HN 0.447 nan 8.270 nan 0.000 0.421 583 V N 0.183 120.146 119.914 0.081 0.000 2.255 583 V HA -0.260 3.858 4.120 -0.004 0.000 0.247 583 V C 2.090 178.237 176.094 0.088 0.000 1.051 583 V CA 1.623 63.980 62.300 0.095 0.000 1.018 583 V CB -0.577 31.306 31.823 0.100 0.000 0.641 583 V HN 0.330 nan 8.190 nan 0.000 0.445 584 L N 0.344 121.611 121.223 0.073 0.000 2.261 584 L HA -0.142 4.195 4.340 -0.004 0.000 0.216 584 L C 2.453 179.341 176.870 0.030 0.000 1.114 584 L CA 1.711 56.583 54.840 0.053 0.000 0.777 584 L CB -0.633 41.453 42.059 0.044 0.000 0.910 584 L HN 0.297 nan 8.230 nan 0.000 0.440 585 A N -1.138 121.707 122.820 0.042 0.000 1.972 585 A HA -0.171 4.147 4.320 -0.004 0.000 0.219 585 A C 2.202 179.814 177.584 0.047 0.000 1.169 585 A CA 1.522 53.582 52.037 0.038 0.000 0.635 585 A CB -0.324 18.709 19.000 0.055 0.000 0.810 585 A HN 0.415 nan 8.150 nan 0.000 0.446 586 E N -0.201 120.051 120.200 0.087 0.000 2.046 586 E HA -0.080 4.267 4.350 -0.004 0.000 0.190 586 E C 2.260 178.798 176.600 -0.104 0.000 0.982 586 E CA 1.138 57.619 56.400 0.134 0.000 0.800 586 E CB -0.780 29.093 29.700 0.289 0.000 0.756 586 E HN 0.330 nan 8.360 nan 0.000 0.449 587 V N 1.601 121.465 119.914 -0.084 0.000 2.278 587 V HA -0.287 3.831 4.120 -0.004 0.000 0.251 587 V C 2.177 178.143 176.094 -0.212 0.000 1.062 587 V CA 2.214 64.430 62.300 -0.139 0.000 1.038 587 V CB -0.449 31.359 31.823 -0.025 0.000 0.646 587 V HN 0.193 nan 8.190 nan 0.000 0.447 588 E N -0.707 119.404 120.200 -0.149 0.000 2.208 588 E HA -0.167 4.180 4.350 -0.004 0.000 0.193 588 E C 2.258 178.752 176.600 -0.178 0.000 0.988 588 E CA 0.971 57.274 56.400 -0.162 0.000 0.828 588 E CB -0.107 29.536 29.700 -0.095 0.000 0.763 588 E HN 0.665 nan 8.360 nan 0.000 0.478 589 E N -0.213 119.895 120.200 -0.154 0.000 2.076 589 E HA -0.105 4.243 4.350 -0.004 0.000 0.190 589 E C 1.975 178.382 176.600 -0.322 0.000 0.979 589 E CA 0.734 57.061 56.400 -0.120 0.000 0.807 589 E CB -0.034 29.716 29.700 0.085 0.000 0.761 589 E HN 0.240 nan 8.360 nan 0.000 0.454 590 A N 1.802 124.182 122.820 -0.733 0.000 1.908 590 A HA -0.251 4.066 4.320 -0.004 0.000 0.218 590 A C 2.098 179.386 177.584 -0.493 0.000 1.181 590 A CA 1.944 53.278 52.037 -1.171 0.000 0.627 590 A CB -0.529 17.537 19.000 -1.556 0.000 0.818 590 A HN 0.192 nan 8.150 nan 0.000 0.445 591 K N -0.717 119.457 120.400 -0.376 0.000 2.280 591 K HA -0.160 4.158 4.320 -0.004 0.000 0.202 591 K C 2.103 178.551 176.600 -0.254 0.000 1.047 591 K CA 1.401 57.513 56.287 -0.292 0.000 0.942 591 K CB -0.032 32.197 32.500 -0.451 0.000 0.739 591 K HN 0.263 nan 8.250 nan 0.000 0.457 592 K N 0.497 120.747 120.400 -0.251 0.000 2.044 592 K HA -0.008 4.310 4.320 -0.004 0.000 0.204 592 K C 1.911 178.366 176.600 -0.242 0.000 1.049 592 K CA 1.287 57.452 56.287 -0.203 0.000 0.945 592 K CB -0.185 32.220 32.500 -0.158 0.000 0.724 592 K HN 0.206 nan 8.250 nan 0.000 0.440 593 A N -0.035 122.576 122.820 -0.348 0.000 1.898 593 A HA -0.113 4.205 4.320 -0.004 0.000 0.216 593 A C 0.260 177.364 177.584 -0.800 0.000 1.181 593 A CA 1.108 52.760 52.037 -0.641 0.000 0.620 593 A CB -0.283 18.244 19.000 -0.789 0.000 0.819 593 A HN 0.289 nan 8.150 nan 0.000 0.442 594 Y N -1.498 118.711 120.300 -0.152 0.000 2.749 594 Y HA 0.385 4.933 4.550 -0.003 0.000 0.343 594 Y C -2.213 173.668 175.900 -0.032 0.000 1.015 594 Y CA -2.556 55.483 58.100 -0.102 0.000 1.270 594 Y CB 0.991 39.349 38.460 -0.171 0.000 1.097 594 Y HN 0.158 nan 8.280 nan 0.000 0.571 595 P HA -0.157 nan 4.420 nan 0.000 0.226 595 P C 1.256 178.615 177.300 0.098 0.000 1.153 595 P CA 1.217 64.387 63.100 0.116 0.000 0.777 595 P CB 0.445 32.156 31.700 0.017 0.000 0.794 596 Q N 0.518 120.341 119.800 0.038 0.000 1.941 596 Q HA -0.066 4.272 4.340 -0.004 0.000 0.201 596 Q C 1.228 177.028 176.000 -0.334 0.000 0.982 596 Q CA 1.041 56.784 55.803 -0.099 0.000 0.839 596 Q CB -1.851 26.890 28.738 0.005 0.000 0.904 596 Q HN 0.079 nan 8.270 nan 0.000 0.427 597 A N 1.389 124.110 122.820 -0.164 0.000 2.615 597 A HA 0.004 4.321 4.320 -0.004 0.000 0.230 597 A C -0.270 177.012 177.584 -0.505 0.000 1.062 597 A CA 0.124 52.027 52.037 -0.224 0.000 0.758 597 A CB -0.219 18.814 19.000 0.056 0.000 0.995 597 A HN 0.460 nan 8.150 nan 0.000 0.511 598 W N 1.458 122.516 121.300 -0.404 0.000 2.361 598 W HA 0.503 5.162 4.660 -0.003 0.000 0.309 598 W C -0.492 176.004 176.519 -0.038 0.000 1.122 598 W CA -0.293 56.826 57.345 -0.376 0.000 1.208 598 W CB 0.829 30.066 29.460 -0.373 0.000 1.246 598 W HN 0.412 nan 8.180 nan 0.000 0.490 599 I N 3.855 124.589 120.570 0.274 0.000 2.525 599 I HA 0.537 4.705 4.170 -0.004 0.000 0.301 599 I C 0.001 176.321 176.117 0.338 0.000 0.992 599 I CA -1.087 60.423 61.300 0.350 0.000 1.162 599 I CB 1.787 39.928 38.000 0.235 0.000 1.332 599 I HN 0.349 nan 8.210 nan 0.000 0.458 600 R N 4.455 125.119 120.500 0.273 0.000 2.698 600 R HA 0.694 5.032 4.340 -0.004 0.000 0.275 600 R C -1.770 174.497 176.300 -0.056 0.000 1.001 600 R CA -0.901 55.240 56.100 0.068 0.000 0.896 600 R CB 1.583 31.811 30.300 -0.119 0.000 1.218 600 R HN 0.258 nan 8.270 nan 0.000 0.462 601 I N 4.066 124.480 120.570 -0.260 0.000 2.354 601 I HA 0.419 4.587 4.170 -0.004 0.000 0.292 601 I C 0.480 176.219 176.117 -0.630 0.000 0.989 601 I CA -1.331 59.707 61.300 -0.436 0.000 1.188 601 I CB 0.927 38.545 38.000 -0.637 0.000 1.342 601 I HN 0.741 nan 8.210 nan 0.000 0.457 602 I N 2.345 122.647 120.570 -0.446 0.000 3.067 602 I HA 1.047 5.215 4.170 -0.004 0.000 0.312 602 I C -0.086 175.729 176.117 -0.503 0.000 1.073 602 I CA -0.720 60.284 61.300 -0.493 0.000 1.016 602 I CB 2.584 40.287 38.000 -0.494 0.000 1.227 602 I HN 0.531 nan 8.210 nan 0.000 0.456 603 G N 1.947 110.398 108.800 -0.581 0.000 2.706 603 G HA2 0.690 4.648 3.960 -0.004 0.000 0.297 603 G HA3 0.690 4.648 3.960 -0.004 0.000 0.297 603 G C -1.970 172.553 174.900 -0.628 0.000 1.403 603 G CA -0.473 44.343 45.100 -0.473 0.000 0.954 603 G HN 0.435 nan 8.290 nan 0.000 0.500 604 F N 0.718 120.619 119.950 -0.081 0.000 2.495 604 F HA 0.448 4.972 4.527 -0.004 0.000 0.327 604 F C -0.275 175.510 175.800 -0.025 0.000 1.103 604 F CA -1.240 56.716 58.000 -0.074 0.000 0.949 604 F CB 2.632 41.621 39.000 -0.018 0.000 1.142 604 F HN 0.285 nan 8.300 nan 0.000 0.457 605 D N 2.702 123.168 120.400 0.110 0.000 2.472 605 D HA 0.073 4.711 4.640 -0.004 0.000 0.234 605 D C 0.733 177.128 176.300 0.158 0.000 1.088 605 D CA -0.213 53.849 54.000 0.103 0.000 0.882 605 D CB 0.439 41.133 40.800 -0.176 0.000 1.037 605 D HN 0.587 nan 8.370 nan 0.000 0.520 606 N N 3.391 122.210 118.700 0.197 0.000 2.459 606 N HA -0.120 4.618 4.740 -0.004 0.000 0.181 606 N C 1.360 176.932 175.510 0.104 0.000 1.046 606 N CA 0.263 53.393 53.050 0.133 0.000 0.904 606 N CB -0.021 38.547 38.487 0.135 0.000 0.964 606 N HN 0.221 nan 8.380 nan 0.000 0.444 607 V N 1.087 121.076 119.914 0.124 0.000 2.343 607 V HA -0.089 4.028 4.120 -0.004 0.000 0.247 607 V C 2.345 178.482 176.094 0.073 0.000 1.051 607 V CA 1.637 63.995 62.300 0.097 0.000 1.036 607 V CB -0.458 31.438 31.823 0.122 0.000 0.654 607 V HN 0.322 nan 8.190 nan 0.000 0.451 608 R N -0.897 119.646 120.500 0.072 0.000 2.334 608 R HA 0.118 4.455 4.340 -0.004 0.000 0.216 608 R C 1.120 177.439 176.300 0.032 0.000 0.905 608 R CA 0.220 56.346 56.100 0.044 0.000 1.064 608 R CB 0.163 30.481 30.300 0.030 0.000 1.046 608 R HN 0.525 nan 8.270 nan 0.000 0.508 609 Q N 0.042 119.867 119.800 0.042 0.000 2.481 609 Q HA -0.188 4.150 4.340 -0.004 0.000 0.258 609 Q C -1.486 174.538 176.000 0.040 0.000 0.961 609 Q CA 0.866 56.690 55.803 0.035 0.000 1.121 609 Q CB -1.253 27.497 28.738 0.021 0.000 1.503 609 Q HN 0.208 nan 8.270 nan 0.000 0.544 610 V N 0.602 120.543 119.914 0.045 0.000 3.040 610 V HA 0.457 4.575 4.120 -0.004 0.000 0.312 610 V C -0.620 175.507 176.094 0.055 0.000 1.115 610 V CA -0.366 61.957 62.300 0.037 0.000 0.998 610 V CB 2.009 33.822 31.823 -0.016 0.000 1.042 610 V HN 0.382 nan 8.190 nan 0.000 0.433 611 Q N 2.429 122.262 119.800 0.055 0.000 2.304 611 Q HA 0.248 4.586 4.340 -0.004 0.000 0.260 611 Q C 0.478 176.341 176.000 -0.228 0.000 0.965 611 Q CA 0.127 55.886 55.803 -0.073 0.000 0.898 611 Q CB 0.968 29.656 28.738 -0.084 0.000 1.196 611 Q HN 1.012 nan 8.270 nan 0.000 0.402 612 C N 3.709 122.779 119.300 -0.384 0.000 3.403 612 C HA 0.531 4.989 4.460 -0.004 0.000 0.317 612 C C 0.391 175.160 174.990 -0.369 0.000 1.346 612 C CA -0.744 58.002 59.018 -0.452 0.000 1.743 612 C CB -0.212 27.021 27.740 -0.844 0.000 2.308 612 C HN 0.595 nan 8.230 nan 0.000 0.675 613 I N 1.085 121.444 120.570 -0.352 0.000 2.740 613 I HA 0.589 4.757 4.170 -0.004 0.000 0.303 613 I C -0.409 175.528 176.117 -0.301 0.000 1.044 613 I CA 0.032 61.182 61.300 -0.250 0.000 1.064 613 I CB 1.660 39.529 38.000 -0.217 0.000 1.249 613 I HN 0.126 nan 8.210 nan 0.000 0.433 614 S N 4.340 119.894 115.700 -0.244 0.000 2.333 614 S HA 0.527 4.994 4.470 -0.004 0.000 0.250 614 S C -1.177 173.353 174.600 -0.118 0.000 0.959 614 S CA -0.532 57.502 58.200 -0.277 0.000 1.037 614 S CB 0.296 63.345 63.200 -0.252 0.000 1.215 614 S HN 0.426 nan 8.310 nan 0.000 0.410 615 F N 1.905 121.827 119.950 -0.046 0.000 2.551 615 F HA 0.772 5.297 4.527 -0.004 0.000 0.316 615 F C -0.585 175.225 175.800 0.017 0.000 1.089 615 F CA -1.676 56.326 58.000 0.003 0.000 0.915 615 F CB 0.515 39.531 39.000 0.027 0.000 1.186 615 F HN 0.316 nan 8.300 nan 0.000 0.456 616 I N 3.184 123.927 120.570 0.289 0.000 2.505 616 I HA 0.435 4.603 4.170 -0.004 0.000 0.287 616 I C 0.874 177.150 176.117 0.264 0.000 1.104 616 I CA 0.347 61.768 61.300 0.201 0.000 1.387 616 I CB 0.752 38.809 38.000 0.095 0.000 1.404 616 I HN 0.860 nan 8.210 nan 0.000 0.528 617 A N 7.027 130.006 122.820 0.264 0.000 1.984 617 A HA 0.035 4.352 4.320 -0.004 0.000 0.214 617 A C 0.175 177.900 177.584 0.235 0.000 1.173 617 A CA 0.739 52.938 52.037 0.268 0.000 0.673 617 A CB -0.102 19.047 19.000 0.249 0.000 0.830 617 A HN 0.718 nan 8.150 nan 0.000 0.453 618 Y N 0.694 121.026 120.300 0.053 0.000 2.330 618 Y HA 0.470 5.018 4.550 -0.004 0.000 0.324 618 Y C -1.322 174.551 175.900 -0.044 0.000 1.093 618 Y CA -1.907 56.190 58.100 -0.005 0.000 1.103 618 Y CB 0.730 39.170 38.460 -0.032 0.000 1.183 618 Y HN 0.050 nan 8.280 nan 0.000 0.433 619 K N 8.395 128.652 120.400 -0.238 0.000 2.276 619 K HA 0.350 4.668 4.320 -0.004 0.000 0.285 619 K C -2.579 173.627 176.600 -0.657 0.000 1.062 619 K CA -1.749 54.309 56.287 -0.383 0.000 0.918 619 K CB 0.801 33.246 32.500 -0.091 0.000 1.055 619 K HN 0.419 nan 8.250 nan 0.000 0.477 620 P HA -0.085 nan 4.420 nan 0.000 0.268 620 P C -0.431 176.806 177.300 -0.106 0.000 1.208 620 P CA -0.012 62.664 63.100 -0.707 0.000 0.777 620 P CB 0.519 31.658 31.700 -0.934 0.000 0.875 621 E N 1.088 121.281 120.200 -0.013 0.000 2.905 621 E HA 0.039 4.387 4.350 -0.004 0.000 0.240 621 E C 1.181 177.797 176.600 0.028 0.000 0.990 621 E CA 1.453 57.879 56.400 0.042 0.000 0.954 621 E CB -0.861 28.857 29.700 0.030 0.000 0.908 621 E HN 0.817 nan 8.360 nan 0.000 0.532 622 G N 3.145 111.947 108.800 0.003 0.000 2.452 622 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.275 622 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.275 622 G C -0.716 174.027 174.900 -0.262 0.000 1.131 622 G CA -0.130 44.907 45.100 -0.105 0.000 1.031 622 G HN 0.431 nan 8.290 nan 0.000 0.511 623 Y N 0.000 120.343 120.300 0.071 0.000 2.660 623 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 623 Y CA 0.000 58.225 58.100 0.209 0.000 1.940 623 Y CB 0.000 38.633 38.460 0.289 0.000 1.050 623 Y HN 0.000 nan 8.280 nan 0.000 0.758