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 1x79_1_B DATA FIRST_RESID 552 DATA SEQUENCE ETRDQVKKLQ LMLRQANDQL EKTMKDKQEL EDFIKQSSED SSHQISALVL DATA SEQUENCE RAQASEILLE ELQQGLSQAK RDVQEQMAVL MQSREQVSEE 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 552 E HA 0.000 nan 4.350 nan 0.000 0.291 552 E C 0.000 176.600 176.600 -0.001 0.000 1.382 552 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 552 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 553 T N 1.948 116.502 114.554 -0.001 0.000 2.720 553 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 553 T C 1.800 176.499 174.700 -0.001 0.000 1.037 553 T CA 1.876 63.976 62.100 -0.001 0.000 1.144 553 T CB -0.181 68.687 68.868 -0.001 0.000 0.864 553 T HN 0.121 nan 8.240 nan 0.000 0.444 554 R N 0.691 121.190 120.500 -0.001 0.000 2.119 554 R HA -0.139 4.201 4.340 -0.000 0.000 0.246 554 R C 2.078 178.377 176.300 -0.001 0.000 1.146 554 R CA 1.909 58.009 56.100 -0.001 0.000 0.962 554 R CB -0.285 30.015 30.300 -0.001 0.000 0.863 554 R HN 0.344 nan 8.270 nan 0.000 0.442 555 D N -0.438 119.962 120.400 -0.001 0.000 2.213 555 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 555 D C 1.847 178.146 176.300 -0.001 0.000 0.961 555 D CA 0.630 54.630 54.000 -0.001 0.000 0.853 555 D CB 0.084 40.884 40.800 -0.001 0.000 0.967 555 D HN 0.022 nan 8.370 nan 0.000 0.496 556 Q N 0.127 119.926 119.800 -0.001 0.000 1.975 556 Q HA -0.123 4.217 4.340 -0.000 0.000 0.205 556 Q C 2.135 178.135 176.000 -0.001 0.000 0.990 556 Q CA 1.198 57.000 55.803 -0.001 0.000 0.845 556 Q CB -0.590 28.148 28.738 -0.001 0.000 0.913 556 Q HN 0.116 nan 8.270 nan 0.000 0.420 557 V N 0.744 120.657 119.914 -0.001 0.000 2.282 557 V HA -0.322 3.797 4.120 -0.000 0.000 0.249 557 V C 2.292 178.386 176.094 -0.001 0.000 1.057 557 V CA 2.229 64.528 62.300 -0.001 0.000 1.032 557 V CB -0.602 31.220 31.823 -0.001 0.000 0.645 557 V HN 0.409 nan 8.190 nan 0.000 0.447 558 K N -0.190 120.210 120.400 -0.001 0.000 2.074 558 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 558 K C 2.218 178.817 176.600 -0.001 0.000 1.048 558 K CA 1.880 58.166 56.287 -0.001 0.000 0.926 558 K CB -0.096 32.403 32.500 -0.001 0.000 0.713 558 K HN 0.438 nan 8.250 nan 0.000 0.444 559 K N 0.320 120.719 120.400 -0.001 0.000 2.116 559 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 559 K C 2.096 178.695 176.600 -0.001 0.000 1.052 559 K CA 0.835 57.121 56.287 -0.001 0.000 0.952 559 K CB -0.026 32.473 32.500 -0.001 0.000 0.729 559 K HN 0.085 nan 8.250 nan 0.000 0.446 560 L N 1.340 122.562 121.223 -0.001 0.000 2.013 560 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 560 L C 2.506 179.376 176.870 -0.001 0.000 1.073 560 L CA 1.545 56.384 54.840 -0.001 0.000 0.753 560 L CB -0.534 41.524 42.059 -0.001 0.000 0.890 560 L HN 0.301 nan 8.230 nan 0.000 0.432 561 Q N -0.516 119.283 119.800 -0.001 0.000 2.181 561 Q HA -0.231 4.109 4.340 -0.000 0.000 0.205 561 Q C 2.304 178.304 176.000 -0.001 0.000 0.980 561 Q CA 1.225 57.027 55.803 -0.001 0.000 0.862 561 Q CB -0.135 28.603 28.738 -0.001 0.000 0.905 561 Q HN 0.507 nan 8.270 nan 0.000 0.429 562 L N 0.142 121.365 121.223 -0.001 0.000 2.072 562 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 562 L C 2.138 179.007 176.870 -0.002 0.000 1.079 562 L CA 1.337 56.176 54.840 -0.001 0.000 0.752 562 L CB -0.256 41.802 42.059 -0.001 0.000 0.906 562 L HN 0.407 nan 8.230 nan 0.000 0.436 563 M N -0.592 119.007 119.600 -0.002 0.000 2.080 563 M HA -0.289 4.191 4.480 -0.000 0.000 0.260 563 M C 2.204 178.503 176.300 -0.002 0.000 1.068 563 M CA 1.654 56.953 55.300 -0.002 0.000 1.109 563 M CB -0.391 32.208 32.600 -0.002 0.000 1.342 563 M HN 0.258 nan 8.290 nan 0.000 0.405 564 L N 0.435 121.657 121.223 -0.002 0.000 2.012 564 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 564 L C 2.548 179.417 176.870 -0.002 0.000 1.073 564 L CA 1.920 56.759 54.840 -0.001 0.000 0.748 564 L CB -0.613 41.445 42.059 -0.001 0.000 0.891 564 L HN 0.186 nan 8.230 nan 0.000 0.431 565 R N -0.503 119.996 120.500 -0.001 0.000 2.081 565 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 565 R C 2.166 178.465 176.300 -0.002 0.000 1.131 565 R CA 1.795 57.894 56.100 -0.002 0.000 0.960 565 R CB -0.550 29.749 30.300 -0.001 0.000 0.856 565 R HN 0.550 nan 8.270 nan 0.000 0.436 566 Q N -0.395 119.404 119.800 -0.002 0.000 2.084 566 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 566 Q C 2.147 178.145 176.000 -0.003 0.000 0.978 566 Q CA 1.829 57.631 55.803 -0.003 0.000 0.844 566 Q CB -0.254 28.482 28.738 -0.003 0.000 0.898 566 Q HN 0.511 nan 8.270 nan 0.000 0.426 567 A N 1.347 124.166 122.820 -0.002 0.000 1.902 567 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 567 A C 1.804 179.387 177.584 -0.002 0.000 1.181 567 A CA 1.795 53.831 52.037 -0.003 0.000 0.623 567 A CB -0.862 18.137 19.000 -0.002 0.000 0.818 567 A HN 0.454 nan 8.150 nan 0.000 0.443 568 N N 0.135 118.833 118.700 -0.002 0.000 2.036 568 N HA -0.202 4.538 4.740 -0.000 0.000 0.195 568 N C 1.190 176.698 175.510 -0.002 0.000 1.037 568 N CA 2.119 55.168 53.050 -0.002 0.000 0.855 568 N CB -0.281 38.206 38.487 -0.001 0.000 1.033 568 N HN 0.396 nan 8.380 nan 0.000 0.423 569 D N -0.211 120.187 120.400 -0.002 0.000 2.144 569 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 569 D C 1.748 178.046 176.300 -0.004 0.000 0.984 569 D CA 0.810 54.809 54.000 -0.003 0.000 0.834 569 D CB -0.361 40.437 40.800 -0.003 0.000 0.955 569 D HN 0.509 nan 8.370 nan 0.000 0.465 570 Q N -0.104 119.694 119.800 -0.004 0.000 2.123 570 Q HA -0.026 4.314 4.340 -0.000 0.000 0.199 570 Q C 2.236 178.233 176.000 -0.005 0.000 0.966 570 Q CA 0.317 56.117 55.803 -0.005 0.000 0.845 570 Q CB 0.008 28.743 28.738 -0.005 0.000 0.907 570 Q HN 0.243 nan 8.270 nan 0.000 0.439 571 L N 0.842 122.062 121.223 -0.004 0.000 2.083 571 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 571 L C 2.246 179.114 176.870 -0.003 0.000 1.083 571 L CA 1.819 56.657 54.840 -0.003 0.000 0.752 571 L CB -0.341 41.716 42.059 -0.002 0.000 0.899 571 L HN 0.416 nan 8.230 nan 0.000 0.433 572 E N 0.077 120.275 120.200 -0.003 0.000 2.047 572 E HA -0.295 4.055 4.350 -0.000 0.000 0.191 572 E C 2.252 178.850 176.600 -0.003 0.000 0.987 572 E CA 1.271 57.669 56.400 -0.002 0.000 0.799 572 E CB -0.020 29.679 29.700 -0.002 0.000 0.752 572 E HN 0.337 nan 8.360 nan 0.000 0.449 573 K N -0.301 120.096 120.400 -0.005 0.000 2.057 573 K HA -0.113 4.206 4.320 -0.000 0.000 0.207 573 K C 2.078 178.673 176.600 -0.008 0.000 1.049 573 K CA 1.758 58.041 56.287 -0.006 0.000 0.931 573 K CB -0.089 32.407 32.500 -0.007 0.000 0.714 573 K HN 0.106 nan 8.250 nan 0.000 0.440 574 T N 1.319 115.868 114.554 -0.007 0.000 2.788 574 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 574 T C 1.786 176.482 174.700 -0.007 0.000 1.044 574 T CA 1.471 63.566 62.100 -0.009 0.000 1.139 574 T CB -0.058 68.805 68.868 -0.008 0.000 0.867 574 T HN 0.247 nan 8.240 nan 0.000 0.454 575 M N 0.486 120.084 119.600 -0.004 0.000 2.200 575 M HA -0.017 4.463 4.480 -0.000 0.000 0.265 575 M C 2.404 178.703 176.300 -0.002 0.000 1.066 575 M CA 1.296 56.594 55.300 -0.002 0.000 1.127 575 M CB -0.236 32.363 32.600 -0.001 0.000 1.379 575 M HN 0.096 nan 8.290 nan 0.000 0.420 576 K N 0.715 121.114 120.400 -0.002 0.000 2.009 576 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 576 K C 1.318 177.916 176.600 -0.004 0.000 1.049 576 K CA 2.059 58.345 56.287 -0.002 0.000 0.929 576 K CB -0.113 32.385 32.500 -0.002 0.000 0.714 576 K HN 0.194 nan 8.250 nan 0.000 0.440 577 D N 0.770 121.165 120.400 -0.009 0.000 2.104 577 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 577 D C 1.802 178.093 176.300 -0.015 0.000 0.994 577 D CA 1.176 55.166 54.000 -0.017 0.000 0.830 577 D CB -0.200 40.586 40.800 -0.023 0.000 0.959 577 D HN 0.290 nan 8.370 nan 0.000 0.452 578 K N 0.247 120.642 120.400 -0.010 0.000 2.113 578 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 578 K C 2.077 178.680 176.600 0.004 0.000 1.047 578 K CA 1.473 57.757 56.287 -0.005 0.000 0.928 578 K CB 0.044 32.543 32.500 -0.002 0.000 0.716 578 K HN -0.040 nan 8.250 nan 0.000 0.446 579 Q N 1.119 120.923 119.800 0.006 0.000 2.049 579 Q HA -0.128 4.212 4.340 -0.000 0.000 0.198 579 Q C 1.548 177.563 176.000 0.024 0.000 0.971 579 Q CA 1.839 57.651 55.803 0.015 0.000 0.833 579 Q CB 0.015 28.760 28.738 0.012 0.000 0.896 579 Q HN 0.347 nan 8.270 nan 0.000 0.434 580 E N -0.046 120.164 120.200 0.018 0.000 2.070 580 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 580 E C 2.044 178.672 176.600 0.047 0.000 1.004 580 E CA 1.522 57.940 56.400 0.029 0.000 0.805 580 E CB -0.277 29.426 29.700 0.006 0.000 0.744 580 E HN 0.375 nan 8.360 nan 0.000 0.451 581 L N 0.898 122.128 121.223 0.012 0.000 2.012 581 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 581 L C 2.388 179.317 176.870 0.099 0.000 1.073 581 L CA 1.387 56.237 54.840 0.017 0.000 0.748 581 L CB -0.462 41.583 42.059 -0.023 0.000 0.891 581 L HN 0.130 nan 8.230 nan 0.000 0.431 582 E N -0.078 120.161 120.200 0.065 0.000 2.160 582 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 582 E C 1.680 178.327 176.600 0.079 0.000 0.991 582 E CA 1.256 57.695 56.400 0.065 0.000 0.810 582 E CB -0.112 29.610 29.700 0.037 0.000 0.742 582 E HN 0.500 nan 8.360 nan 0.000 0.466 583 D N 0.378 120.829 120.400 0.086 0.000 2.084 583 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 583 D C 1.651 178.024 176.300 0.123 0.000 0.985 583 D CA 0.738 54.787 54.000 0.081 0.000 0.826 583 D CB -0.382 40.462 40.800 0.072 0.000 0.978 583 D HN 0.123 nan 8.370 nan 0.000 0.456 584 F N 1.427 121.370 119.950 -0.011 0.000 2.216 584 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 584 F C 1.994 177.784 175.800 -0.016 0.000 1.085 584 F CA 0.840 58.832 58.000 -0.013 0.000 1.326 584 F CB -0.286 38.707 39.000 -0.011 0.000 1.027 584 F HN -0.118 nan 8.300 nan 0.000 0.497 585 I N 0.480 121.234 120.570 0.308 0.000 2.142 585 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 585 I C 2.593 178.683 176.117 -0.045 0.000 1.078 585 I CA 1.757 63.126 61.300 0.115 0.000 1.343 585 I CB -0.622 37.460 38.000 0.137 0.000 1.046 585 I HN 0.110 nan 8.210 nan 0.000 0.405 586 K N 0.621 121.011 120.400 -0.016 0.000 2.009 586 K HA -0.309 4.011 4.320 -0.000 0.000 0.210 586 K C 2.242 178.781 176.600 -0.101 0.000 1.049 586 K CA 1.915 58.174 56.287 -0.046 0.000 0.929 586 K CB -0.105 32.384 32.500 -0.019 0.000 0.714 586 K HN 0.066 nan 8.250 nan 0.000 0.440 587 Q N 0.872 120.602 119.800 -0.117 0.000 1.985 587 Q HA -0.193 4.147 4.340 -0.000 0.000 0.207 587 Q C 2.096 177.958 176.000 -0.229 0.000 0.996 587 Q CA 2.834 58.543 55.803 -0.157 0.000 0.851 587 Q CB -0.673 27.975 28.738 -0.151 0.000 0.921 587 Q HN 0.427 nan 8.270 nan 0.000 0.418 588 S N -0.921 114.565 115.700 -0.357 0.000 2.382 588 S HA -0.181 4.288 4.470 -0.000 0.000 0.228 588 S C 2.158 176.611 174.600 -0.245 0.000 1.027 588 S CA 1.657 59.628 58.200 -0.382 0.000 0.991 588 S CB -0.820 61.977 63.200 -0.671 0.000 0.823 588 S HN 0.439 nan 8.310 nan 0.000 0.469 589 S N 1.393 116.974 115.700 -0.198 0.000 2.365 589 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 589 S C 1.914 176.413 174.600 -0.167 0.000 1.039 589 S CA 1.762 59.879 58.200 -0.138 0.000 1.033 589 S CB -0.706 62.437 63.200 -0.095 0.000 0.887 589 S HN 0.760 nan 8.310 nan 0.000 0.447 590 E N 0.269 120.346 120.200 -0.205 0.000 2.077 590 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 590 E C 1.833 178.142 176.600 -0.485 0.000 0.989 590 E CA 1.332 57.539 56.400 -0.321 0.000 0.800 590 E CB -0.168 29.367 29.700 -0.275 0.000 0.746 590 E HN 0.540 nan 8.360 nan 0.000 0.452 591 D N 0.288 120.496 120.400 -0.320 0.000 2.137 591 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 591 D C 2.177 178.372 176.300 -0.176 0.000 0.993 591 D CA 1.976 55.832 54.000 -0.240 0.000 0.846 591 D CB -0.825 39.880 40.800 -0.157 0.000 0.990 591 D HN 0.143 nan 8.370 nan 0.000 0.448 592 S N 0.272 115.892 115.700 -0.133 0.000 2.392 592 S HA -0.245 4.225 4.470 -0.000 0.000 0.232 592 S C 2.077 176.651 174.600 -0.044 0.000 1.041 592 S CA 2.201 60.358 58.200 -0.072 0.000 1.026 592 S CB -0.606 62.553 63.200 -0.068 0.000 0.845 592 S HN 0.223 nan 8.310 nan 0.000 0.465 593 S N 1.481 117.134 115.700 -0.078 0.000 2.365 593 S HA -0.252 4.218 4.470 -0.000 0.000 0.225 593 S C 1.901 176.575 174.600 0.124 0.000 1.039 593 S CA 1.681 59.876 58.200 -0.009 0.000 1.033 593 S CB -0.823 62.350 63.200 -0.044 0.000 0.887 593 S HN 0.782 nan 8.310 nan 0.000 0.447 594 H N 1.296 120.352 119.070 -0.023 0.000 2.276 594 H HA 0.080 4.636 4.556 -0.000 0.000 0.301 594 H C 2.580 177.898 175.328 -0.017 0.000 1.073 594 H CA 1.642 57.678 56.048 -0.019 0.000 1.311 594 H CB -1.055 28.695 29.762 -0.021 0.000 1.379 594 H HN 0.423 nan 8.280 nan 0.000 0.494 595 Q N 0.362 120.233 119.800 0.119 0.000 2.103 595 Q HA -0.196 4.144 4.340 -0.000 0.000 0.213 595 Q C 2.638 178.660 176.000 0.037 0.000 1.008 595 Q CA 1.736 57.570 55.803 0.052 0.000 0.879 595 Q CB -0.643 28.108 28.738 0.021 0.000 0.946 595 Q HN 0.487 nan 8.270 nan 0.000 0.413 596 I N 0.213 120.803 120.570 0.035 0.000 2.226 596 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 596 I C 2.445 178.577 176.117 0.026 0.000 1.100 596 I CA 0.942 62.257 61.300 0.024 0.000 1.374 596 I CB -0.292 37.719 38.000 0.018 0.000 1.057 596 I HN 0.092 nan 8.210 nan 0.000 0.413 597 S N 0.679 116.403 115.700 0.040 0.000 2.359 597 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 597 S C 2.245 176.850 174.600 0.008 0.000 1.035 597 S CA 1.473 59.687 58.200 0.023 0.000 1.018 597 S CB -0.423 62.791 63.200 0.022 0.000 0.876 597 S HN 0.557 nan 8.310 nan 0.000 0.448 598 A N 1.806 124.631 122.820 0.009 0.000 1.849 598 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 598 A C 2.123 179.709 177.584 0.003 0.000 1.202 598 A CA 1.634 53.672 52.037 0.002 0.000 0.629 598 A CB -1.140 17.863 19.000 0.005 0.000 0.834 598 A HN 0.452 nan 8.150 nan 0.000 0.447 599 L N -0.546 120.682 121.223 0.008 0.000 2.064 599 L HA -0.266 4.074 4.340 -0.000 0.000 0.216 599 L C 2.574 179.446 176.870 0.004 0.000 1.077 599 L CA 1.667 56.510 54.840 0.006 0.000 0.766 599 L CB -0.707 41.356 42.059 0.007 0.000 0.890 599 L HN 0.306 nan 8.230 nan 0.000 0.435 600 V N -0.197 119.720 119.914 0.005 0.000 2.358 600 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 600 V C 2.382 178.476 176.094 0.000 0.000 1.047 600 V CA 1.559 63.861 62.300 0.003 0.000 1.035 600 V CB -0.283 31.543 31.823 0.004 0.000 0.658 600 V HN 0.338 nan 8.190 nan 0.000 0.452 601 L N -0.669 120.553 121.223 -0.002 0.000 2.012 601 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 601 L C 2.929 179.797 176.870 -0.003 0.000 1.073 601 L CA 1.497 56.335 54.840 -0.004 0.000 0.748 601 L CB -0.594 41.460 42.059 -0.008 0.000 0.891 601 L HN 0.256 nan 8.230 nan 0.000 0.431 602 R N 0.059 120.557 120.500 -0.002 0.000 2.073 602 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 602 R C 2.313 178.613 176.300 -0.001 0.000 1.134 602 R CA 1.517 57.616 56.100 -0.002 0.000 0.952 602 R CB -1.064 29.235 30.300 -0.001 0.000 0.850 602 R HN 0.360 nan 8.270 nan 0.000 0.433 603 A N 1.595 124.415 122.820 -0.000 0.000 1.948 603 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 603 A C 2.190 179.774 177.584 -0.000 0.000 1.177 603 A CA 1.735 53.772 52.037 0.000 0.000 0.636 603 A CB -0.447 18.554 19.000 0.001 0.000 0.815 603 A HN 0.451 nan 8.150 nan 0.000 0.449 604 Q N -0.922 118.878 119.800 -0.001 0.000 2.083 604 Q HA 0.041 4.381 4.340 -0.000 0.000 0.198 604 Q C 2.446 178.445 176.000 -0.002 0.000 0.969 604 Q CA 1.062 56.864 55.803 -0.001 0.000 0.838 604 Q CB -0.393 28.344 28.738 -0.002 0.000 0.900 604 Q HN 0.663 nan 8.270 nan 0.000 0.436 605 A N 0.668 123.487 122.820 -0.002 0.000 1.948 605 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 605 A C 2.249 179.832 177.584 -0.002 0.000 1.177 605 A CA 1.881 53.917 52.037 -0.002 0.000 0.636 605 A CB -0.610 18.389 19.000 -0.003 0.000 0.815 605 A HN 0.237 nan 8.150 nan 0.000 0.449 606 S N -1.262 114.437 115.700 -0.001 0.000 2.371 606 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 606 S C 1.973 176.572 174.600 -0.001 0.000 1.029 606 S CA 1.247 59.446 58.200 -0.001 0.000 0.978 606 S CB -0.200 63.000 63.200 -0.000 0.000 0.833 606 S HN 0.761 nan 8.310 nan 0.000 0.466 607 E N 0.792 120.991 120.200 -0.001 0.000 2.058 607 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 607 E C 1.936 178.536 176.600 -0.001 0.000 0.997 607 E CA 1.188 57.588 56.400 -0.001 0.000 0.801 607 E CB -0.186 29.514 29.700 -0.001 0.000 0.746 607 E HN 0.466 nan 8.360 nan 0.000 0.450 608 I N 0.587 121.156 120.570 -0.001 0.000 2.127 608 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 608 I C 2.539 178.655 176.117 -0.001 0.000 1.075 608 I CA 0.685 61.985 61.300 -0.001 0.000 1.334 608 I CB -0.276 37.722 38.000 -0.002 0.000 1.040 608 I HN 0.281 nan 8.210 nan 0.000 0.405 609 L N 0.483 121.705 121.223 -0.001 0.000 2.013 609 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 609 L C 2.244 179.113 176.870 -0.001 0.000 1.073 609 L CA 1.958 56.798 54.840 -0.001 0.000 0.753 609 L CB -0.722 41.336 42.059 -0.001 0.000 0.890 609 L HN 0.099 nan 8.230 nan 0.000 0.432 610 L N -0.171 121.052 121.223 -0.001 0.000 2.079 610 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 610 L C 2.569 179.439 176.870 -0.001 0.000 1.081 610 L CA 1.771 56.611 54.840 -0.000 0.000 0.752 610 L CB -0.918 41.141 42.059 -0.000 0.000 0.896 610 L HN 0.436 nan 8.230 nan 0.000 0.433 611 E N -0.932 119.268 120.200 -0.001 0.000 2.150 611 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 611 E C 1.920 178.520 176.600 -0.001 0.000 0.985 611 E CA 0.998 57.397 56.400 -0.001 0.000 0.814 611 E CB -0.050 29.650 29.700 -0.001 0.000 0.752 611 E HN 0.593 nan 8.360 nan 0.000 0.466 612 E N 0.533 120.732 120.200 -0.001 0.000 2.208 612 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 612 E C 1.993 178.593 176.600 -0.001 0.000 0.988 612 E CA 0.445 56.845 56.400 -0.001 0.000 0.828 612 E CB 0.122 29.822 29.700 -0.001 0.000 0.763 612 E HN 0.247 nan 8.360 nan 0.000 0.478 613 L N 0.604 121.826 121.223 -0.001 0.000 2.240 613 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 613 L C 2.323 179.193 176.870 -0.000 0.000 1.106 613 L CA 0.793 55.632 54.840 -0.000 0.000 0.793 613 L CB -0.248 41.810 42.059 -0.000 0.000 0.927 613 L HN 0.155 nan 8.230 nan 0.000 0.446 614 Q N -0.236 119.563 119.800 -0.000 0.000 2.119 614 Q HA -0.227 4.113 4.340 -0.000 0.000 0.201 614 Q C 2.188 178.188 176.000 -0.000 0.000 0.972 614 Q CA 1.339 57.142 55.803 -0.000 0.000 0.847 614 Q CB -0.001 28.737 28.738 -0.000 0.000 0.903 614 Q HN 0.562 nan 8.270 nan 0.000 0.433 615 Q N -0.417 119.383 119.800 -0.000 0.000 2.046 615 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 615 Q C 2.170 178.170 176.000 -0.000 0.000 0.975 615 Q CA 1.251 57.054 55.803 -0.000 0.000 0.836 615 Q CB -0.290 28.447 28.738 -0.001 0.000 0.896 615 Q HN 0.482 nan 8.270 nan 0.000 0.428 616 G N 1.216 110.016 108.800 -0.000 0.000 2.491 616 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 616 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 616 G C 1.357 176.257 174.900 -0.000 0.000 1.180 616 G CA 0.918 46.018 45.100 -0.000 0.000 0.774 616 G HN 0.266 nan 8.290 nan 0.000 0.562 617 L N 0.955 122.178 121.223 -0.000 0.000 2.083 617 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 617 L C 2.942 179.812 176.870 -0.000 0.000 1.083 617 L CA 2.243 57.083 54.840 -0.000 0.000 0.752 617 L CB -0.589 41.470 42.059 -0.000 0.000 0.899 617 L HN 0.178 nan 8.230 nan 0.000 0.433 618 S N -0.914 114.786 115.700 -0.000 0.000 2.370 618 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 618 S C 1.867 176.467 174.600 -0.000 0.000 1.033 618 S CA 1.454 59.654 58.200 -0.000 0.000 1.011 618 S CB -0.273 62.926 63.200 -0.000 0.000 0.852 618 S HN 0.589 nan 8.310 nan 0.000 0.457 619 Q N 1.420 121.219 119.800 -0.000 0.000 2.172 619 Q HA 0.148 4.487 4.340 -0.000 0.000 0.200 619 Q C 1.897 177.897 176.000 -0.000 0.000 0.964 619 Q CA 1.471 57.274 55.803 -0.000 0.000 0.855 619 Q CB -0.532 28.206 28.738 -0.000 0.000 0.918 619 Q HN 0.459 nan 8.270 nan 0.000 0.444 620 A N 0.331 123.151 122.820 -0.000 0.000 1.969 620 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 620 A C 2.036 179.620 177.584 -0.000 0.000 1.169 620 A CA 1.488 53.525 52.037 -0.000 0.000 0.635 620 A CB -0.448 18.552 19.000 -0.000 0.000 0.810 620 A HN 0.364 nan 8.150 nan 0.000 0.445 621 K N -0.667 119.733 120.400 -0.000 0.000 2.103 621 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 621 K C 2.244 178.844 176.600 -0.000 0.000 1.052 621 K CA 0.903 57.190 56.287 -0.000 0.000 0.945 621 K CB -0.084 32.416 32.500 -0.000 0.000 0.722 621 K HN 0.354 nan 8.250 nan 0.000 0.443 622 R N 0.994 121.494 120.500 -0.000 0.000 2.080 622 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 622 R C 1.861 178.161 176.300 -0.000 0.000 1.137 622 R CA 2.080 58.179 56.100 -0.000 0.000 0.943 622 R CB -0.339 29.961 30.300 -0.000 0.000 0.846 622 R HN 0.242 nan 8.270 nan 0.000 0.431 623 D N -0.214 120.186 120.400 -0.000 0.000 2.160 623 D HA -0.193 4.447 4.640 -0.000 0.000 0.189 623 D C 1.876 178.176 176.300 -0.000 0.000 1.003 623 D CA 1.505 55.505 54.000 -0.000 0.000 0.846 623 D CB -0.485 40.315 40.800 -0.000 0.000 0.949 623 D HN 0.010 nan 8.370 nan 0.000 0.446 624 V N 0.548 120.462 119.914 -0.000 0.000 2.392 624 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 624 V C 2.437 178.531 176.094 -0.000 0.000 1.059 624 V CA 1.734 64.034 62.300 -0.000 0.000 1.051 624 V CB -0.458 31.365 31.823 -0.000 0.000 0.658 624 V HN 0.269 nan 8.190 nan 0.000 0.455 625 Q N -0.915 118.885 119.800 -0.000 0.000 2.119 625 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 625 Q C 2.347 178.347 176.000 -0.000 0.000 0.972 625 Q CA 1.244 57.047 55.803 -0.000 0.000 0.847 625 Q CB -0.151 28.587 28.738 -0.000 0.000 0.903 625 Q HN 0.575 nan 8.270 nan 0.000 0.433 626 E N 0.795 120.995 120.200 -0.000 0.000 2.077 626 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 626 E C 1.930 178.530 176.600 -0.000 0.000 0.989 626 E CA 1.101 57.501 56.400 -0.000 0.000 0.800 626 E CB -0.056 29.644 29.700 -0.000 0.000 0.746 626 E HN 0.273 nan 8.360 nan 0.000 0.452 627 Q N 0.367 120.167 119.800 -0.000 0.000 2.084 627 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 627 Q C 2.156 178.156 176.000 -0.000 0.000 0.978 627 Q CA 1.506 57.308 55.803 -0.000 0.000 0.844 627 Q CB -0.197 28.541 28.738 -0.000 0.000 0.898 627 Q HN 0.238 nan 8.270 nan 0.000 0.426 628 M N -0.986 118.614 119.600 -0.000 0.000 2.132 628 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 628 M C 1.884 178.184 176.300 -0.000 0.000 1.065 628 M CA 1.760 57.060 55.300 -0.000 0.000 1.122 628 M CB -0.158 32.442 32.600 -0.000 0.000 1.365 628 M HN 0.290 nan 8.290 nan 0.000 0.411 629 A N -0.623 122.196 122.820 -0.000 0.000 1.933 629 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 629 A C 2.028 179.612 177.584 -0.000 0.000 1.175 629 A CA 1.801 53.838 52.037 -0.000 0.000 0.628 629 A CB -1.061 17.939 19.000 -0.000 0.000 0.814 629 A HN 0.411 nan 8.150 nan 0.000 0.444 630 V N 0.106 120.020 119.914 -0.000 0.000 2.229 630 V HA -0.264 3.856 4.120 -0.000 0.000 0.243 630 V C 2.536 178.630 176.094 -0.000 0.000 1.042 630 V CA 1.973 64.273 62.300 -0.000 0.000 1.000 630 V CB -0.900 30.923 31.823 -0.000 0.000 0.637 630 V HN 0.593 nan 8.190 nan 0.000 0.446 631 L N -1.175 120.048 121.223 -0.000 0.000 2.103 631 L HA -0.324 4.016 4.340 -0.000 0.000 0.215 631 L C 2.514 179.384 176.870 -0.000 0.000 1.080 631 L CA 1.971 56.811 54.840 -0.000 0.000 0.764 631 L CB -0.469 41.590 42.059 -0.000 0.000 0.890 631 L HN 0.365 nan 8.230 nan 0.000 0.435 632 M N -1.551 118.049 119.600 -0.000 0.000 2.115 632 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 632 M C 2.387 178.687 176.300 -0.000 0.000 1.079 632 M CA 1.333 56.633 55.300 -0.000 0.000 1.143 632 M CB -0.510 32.090 32.600 -0.000 0.000 1.332 632 M HN 0.265 nan 8.290 nan 0.000 0.421 633 Q N 0.569 120.369 119.800 -0.000 0.000 2.103 633 Q HA -0.276 4.064 4.340 -0.000 0.000 0.213 633 Q C 1.870 177.870 176.000 -0.000 0.000 1.008 633 Q CA 2.813 58.616 55.803 -0.000 0.000 0.879 633 Q CB -0.455 28.283 28.738 -0.000 0.000 0.946 633 Q HN 0.512 nan 8.270 nan 0.000 0.413 634 S N -0.473 115.227 115.700 -0.000 0.000 2.507 634 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 634 S C 1.905 176.505 174.600 -0.000 0.000 0.988 634 S CA 0.959 59.159 58.200 -0.000 0.000 0.944 634 S CB -0.211 62.989 63.200 -0.000 0.000 0.762 634 S HN 0.483 nan 8.310 nan 0.000 0.526 635 R N 0.622 121.122 120.500 -0.000 0.000 2.112 635 R HA 0.053 4.393 4.340 -0.000 0.000 0.216 635 R C 1.825 178.125 176.300 -0.000 0.000 1.080 635 R CA 1.086 57.186 56.100 -0.000 0.000 0.996 635 R CB -0.145 30.155 30.300 -0.000 0.000 0.902 635 R HN 0.386 nan 8.270 nan 0.000 0.449 636 E N 0.952 121.152 120.200 -0.000 0.000 2.153 636 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 636 E C 1.724 178.324 176.600 -0.000 0.000 0.988 636 E CA 0.908 57.308 56.400 -0.000 0.000 0.811 636 E CB -0.249 29.451 29.700 -0.000 0.000 0.746 636 E HN 0.459 nan 8.360 nan 0.000 0.466 637 Q N 1.655 121.455 119.800 -0.000 0.000 2.389 637 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 637 Q C 2.097 178.097 176.000 -0.000 0.000 0.944 637 Q CA 1.037 56.840 55.803 -0.000 0.000 0.908 637 Q CB 0.182 28.920 28.738 -0.000 0.000 1.002 637 Q HN 0.283 nan 8.270 nan 0.000 0.493 638 V N -1.429 118.485 119.914 -0.000 0.000 2.719 638 V HA -0.041 4.079 4.120 -0.000 0.000 0.252 638 V C 2.325 178.419 176.094 -0.000 0.000 1.065 638 V CA 1.726 64.026 62.300 -0.000 0.000 1.086 638 V CB -0.709 31.114 31.823 -0.000 0.000 0.700 638 V HN 0.257 nan 8.190 nan 0.000 0.467 639 S N 1.147 116.847 115.700 -0.000 0.000 2.368 639 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 639 S C 1.494 176.094 174.600 -0.000 0.000 1.030 639 S CA 1.594 59.794 58.200 -0.000 0.000 0.999 639 S CB -0.618 62.582 63.200 -0.000 0.000 0.844 639 S HN 0.808 nan 8.310 nan 0.000 0.459 640 E N 1.541 121.741 120.200 -0.000 0.000 2.424 640 E HA 0.207 4.557 4.350 -0.000 0.000 0.237 640 E C -0.036 176.564 176.600 -0.000 0.000 1.381 640 E CA 0.054 56.454 56.400 -0.000 0.000 1.587 640 E CB 0.110 29.810 29.700 -0.000 0.000 1.398 640 E HN 0.584 nan 8.360 nan 0.000 0.439 641 E N 0.000 120.200 120.200 -0.000 0.000 2.725 641 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 641 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 641 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 641 E HN 0.000 nan 8.360 nan 0.000 0.440