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 1s32_1_E DATA FIRST_RESID 637 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 637 K HA 0.000 nan 4.320 nan 0.000 0.191 637 K C 0.000 176.593 176.600 -0.011 0.000 0.988 637 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 637 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 638 P HA -0.130 nan 4.420 nan 0.000 0.270 638 P C -0.318 176.978 177.300 -0.008 0.000 1.167 638 P CA 0.640 63.743 63.100 0.004 0.000 0.759 638 P CB 0.179 31.877 31.700 -0.003 0.000 0.777 639 H N 3.334 122.351 119.070 -0.088 0.000 2.511 639 H HA 0.478 5.034 4.556 0.000 0.000 0.346 639 H C 0.059 175.288 175.328 -0.164 0.000 1.128 639 H CA -0.313 55.648 56.048 -0.146 0.000 1.342 639 H CB 0.882 30.532 29.762 -0.186 0.000 1.470 639 H HN 0.394 nan 8.280 nan 0.000 0.546 640 R N 4.690 124.743 120.500 -0.745 0.000 2.522 640 R HA 0.145 4.486 4.340 0.000 0.000 0.273 640 R C -1.626 174.380 176.300 -0.490 0.000 1.133 640 R CA -0.558 55.307 56.100 -0.392 0.000 0.969 640 R CB 0.843 31.034 30.300 -0.182 0.000 1.235 640 R HN 0.511 nan 8.270 nan 0.000 0.433 641 Y N 2.571 122.818 120.300 -0.089 0.000 2.336 641 Y HA 0.265 4.815 4.550 0.000 0.000 0.331 641 Y C 0.980 176.853 175.900 -0.045 0.000 1.211 641 Y CA -0.065 58.014 58.100 -0.034 0.000 1.346 641 Y CB 0.821 39.314 38.460 0.056 0.000 1.271 641 Y HN 0.300 nan 8.280 nan 0.000 0.538 642 R N 3.754 124.336 120.500 0.136 0.000 2.641 642 R HA 0.153 4.493 4.340 0.000 0.000 0.269 642 R C -2.374 173.966 176.300 0.067 0.000 1.074 642 R CA -1.738 54.400 56.100 0.062 0.000 1.133 642 R CB -0.250 30.076 30.300 0.043 0.000 1.029 642 R HN 0.402 nan 8.270 nan 0.000 0.488 643 P HA -0.067 nan 4.420 nan 0.000 0.263 643 P C 0.442 177.754 177.300 0.021 0.000 1.195 643 P CA 0.742 63.858 63.100 0.028 0.000 0.762 643 P CB 0.891 32.601 31.700 0.016 0.000 0.799 644 G N 2.900 111.709 108.800 0.014 0.000 2.307 644 G HA2 -0.266 3.695 3.960 0.000 0.000 0.210 644 G HA3 -0.266 3.695 3.960 0.000 0.000 0.210 644 G C 1.168 176.063 174.900 -0.008 0.000 1.005 644 G CA 0.379 45.480 45.100 0.002 0.000 0.634 644 G HN 0.437 nan 8.290 nan 0.000 0.496 645 T N 1.167 115.721 114.554 -0.000 0.000 2.708 645 T HA -0.032 4.318 4.350 0.000 0.000 0.266 645 T C 2.471 177.108 174.700 -0.104 0.000 1.037 645 T CA 2.072 64.150 62.100 -0.037 0.000 1.146 645 T CB -0.266 68.605 68.868 0.005 0.000 0.865 645 T HN 0.323 nan 8.240 nan 0.000 0.435 646 V N 1.637 121.495 119.914 -0.092 0.000 2.515 646 V HA -0.083 4.037 4.120 0.000 0.000 0.250 646 V C 2.842 178.900 176.094 -0.060 0.000 1.058 646 V CA 1.376 63.610 62.300 -0.110 0.000 1.064 646 V CB -1.199 30.593 31.823 -0.051 0.000 0.675 646 V HN 0.504 nan 8.190 nan 0.000 0.461 647 A N 0.080 122.881 122.820 -0.032 0.000 1.883 647 A HA -0.180 4.140 4.320 0.000 0.000 0.217 647 A C 2.221 179.791 177.584 -0.023 0.000 1.186 647 A CA 1.854 53.880 52.037 -0.019 0.000 0.624 647 A CB -0.570 18.420 19.000 -0.017 0.000 0.822 647 A HN 0.490 nan 8.150 nan 0.000 0.444 648 L N -1.061 120.141 121.223 -0.035 0.000 2.083 648 L HA -0.173 4.168 4.340 0.000 0.000 0.209 648 L C 2.799 179.638 176.870 -0.052 0.000 1.083 648 L CA 1.638 56.456 54.840 -0.037 0.000 0.752 648 L CB -0.402 41.635 42.059 -0.037 0.000 0.899 648 L HN 0.493 nan 8.230 nan 0.000 0.433 649 R N 0.458 120.910 120.500 -0.079 0.000 2.075 649 R HA -0.180 4.161 4.340 0.000 0.000 0.232 649 R C 2.027 178.268 176.300 -0.098 0.000 1.126 649 R CA 1.542 57.579 56.100 -0.105 0.000 0.963 649 R CB -0.061 30.148 30.300 -0.151 0.000 0.858 649 R HN 0.411 nan 8.270 nan 0.000 0.435 650 E N 0.326 120.493 120.200 -0.055 0.000 2.106 650 E HA -0.173 4.177 4.350 0.000 0.000 0.192 650 E C 2.061 178.692 176.600 0.052 0.000 0.984 650 E CA 1.414 57.812 56.400 -0.004 0.000 0.806 650 E CB -0.089 29.687 29.700 0.126 0.000 0.750 650 E HN 0.406 nan 8.360 nan 0.000 0.458 651 I N 0.929 121.521 120.570 0.037 0.000 2.163 651 I HA -0.314 3.856 4.170 0.000 0.000 0.243 651 I C 2.497 178.621 176.117 0.012 0.000 1.085 651 I CA 1.296 62.623 61.300 0.045 0.000 1.347 651 I CB -0.258 37.749 38.000 0.011 0.000 1.044 651 I HN 0.043 nan 8.210 nan 0.000 0.408 652 R N 0.156 120.636 120.500 -0.034 0.000 2.081 652 R HA -0.188 4.152 4.340 0.000 0.000 0.235 652 R C 2.454 178.699 176.300 -0.091 0.000 1.131 652 R CA 1.348 57.417 56.100 -0.053 0.000 0.960 652 R CB -0.459 29.804 30.300 -0.062 0.000 0.856 652 R HN 0.355 nan 8.270 nan 0.000 0.436 653 R N 0.369 120.766 120.500 -0.172 0.000 2.070 653 R HA -0.175 4.166 4.340 0.000 0.000 0.233 653 R C 1.794 177.901 176.300 -0.320 0.000 1.137 653 R CA 1.749 57.664 56.100 -0.308 0.000 0.945 653 R CB -0.280 29.710 30.300 -0.517 0.000 0.845 653 R HN 0.288 nan 8.270 nan 0.000 0.430 654 Y N 0.316 120.596 120.300 -0.033 0.000 2.373 654 Y HA -0.053 4.497 4.550 0.000 0.000 0.293 654 Y C 2.365 178.250 175.900 -0.024 0.000 1.129 654 Y CA 0.808 58.890 58.100 -0.030 0.000 1.226 654 Y CB 0.136 38.574 38.460 -0.036 0.000 1.000 654 Y HN 0.204 nan 8.280 nan 0.000 0.549 655 Q N 0.209 120.059 119.800 0.084 0.000 2.378 655 Q HA -0.144 4.196 4.340 0.000 0.000 0.205 655 Q C 1.950 177.963 176.000 0.021 0.000 0.954 655 Q CA 0.813 56.645 55.803 0.048 0.000 0.901 655 Q CB 0.078 28.833 28.738 0.029 0.000 0.981 655 Q HN 0.411 nan 8.270 nan 0.000 0.483 656 K N 0.620 121.019 120.400 -0.002 0.000 2.323 656 K HA 0.000 4.320 4.320 0.000 0.000 0.197 656 K C 0.629 177.224 176.600 -0.007 0.000 1.043 656 K CA 0.437 56.714 56.287 -0.016 0.000 0.997 656 K CB 0.455 32.929 32.500 -0.043 0.000 0.807 656 K HN 0.091 nan 8.250 nan 0.000 0.497 657 S N -0.947 114.757 115.700 0.008 0.000 2.745 657 S HA 0.203 4.673 4.470 0.000 0.000 0.292 657 S C 0.664 175.289 174.600 0.042 0.000 1.133 657 S CA -0.176 58.037 58.200 0.022 0.000 0.998 657 S CB 1.512 64.728 63.200 0.027 0.000 1.087 657 S HN 0.212 nan 8.310 nan 0.000 0.551 658 T N -3.094 111.480 114.554 0.034 0.000 3.058 658 T HA 0.185 4.535 4.350 0.000 0.000 0.278 658 T C 0.343 175.056 174.700 0.022 0.000 0.974 658 T CA -0.196 61.919 62.100 0.026 0.000 0.893 658 T CB -0.300 68.575 68.868 0.013 0.000 1.138 658 T HN 0.794 nan 8.240 nan 0.000 0.529 659 E N 2.773 122.992 120.200 0.032 0.000 2.415 659 E HA 0.118 4.469 4.350 0.000 0.000 0.262 659 E C -0.213 176.390 176.600 0.004 0.000 1.038 659 E CA -0.352 56.059 56.400 0.019 0.000 0.921 659 E CB 0.669 30.388 29.700 0.031 0.000 0.950 659 E HN 0.502 nan 8.360 nan 0.000 0.438 660 L N 2.846 124.053 121.223 -0.027 0.000 2.485 660 L HA -0.061 4.279 4.340 0.000 0.000 0.275 660 L C 1.385 178.220 176.870 -0.058 0.000 1.207 660 L CA -0.044 54.757 54.840 -0.064 0.000 0.855 660 L CB 0.094 42.091 42.059 -0.103 0.000 1.114 660 L HN 0.572 nan 8.230 nan 0.000 0.485 661 L N 3.560 124.731 121.223 -0.086 0.000 2.590 661 L HA 0.273 4.613 4.340 0.000 0.000 0.227 661 L C 0.473 177.289 176.870 -0.090 0.000 1.099 661 L CA 0.077 54.854 54.840 -0.106 0.000 0.872 661 L CB 0.196 42.150 42.059 -0.175 0.000 1.088 661 L HN 0.483 nan 8.230 nan 0.000 0.479 662 I N 0.649 121.166 120.570 -0.089 0.000 2.385 662 I HA 0.199 4.369 4.170 0.000 0.000 0.294 662 I C 0.306 176.404 176.117 -0.031 0.000 0.988 662 I CA -0.819 60.451 61.300 -0.049 0.000 1.265 662 I CB 0.948 38.920 38.000 -0.046 0.000 1.388 662 I HN 0.030 nan 8.210 nan 0.000 0.480 663 R N 4.890 125.396 120.500 0.009 0.000 2.537 663 R HA -0.060 4.280 4.340 0.000 0.000 0.281 663 R C 1.087 177.415 176.300 0.046 0.000 0.988 663 R CA 0.220 56.333 56.100 0.022 0.000 1.077 663 R CB 0.222 30.540 30.300 0.030 0.000 0.932 663 R HN 0.650 nan 8.270 nan 0.000 0.409 664 K N 2.177 122.595 120.400 0.031 0.000 1.991 664 K HA -0.203 4.117 4.320 0.000 0.000 0.212 664 K C 1.873 178.525 176.600 0.087 0.000 1.049 664 K CA 1.305 57.622 56.287 0.049 0.000 0.932 664 K CB -0.091 32.422 32.500 0.022 0.000 0.717 664 K HN 0.331 nan 8.250 nan 0.000 0.441 665 L N 1.365 122.620 121.223 0.053 0.000 1.989 665 L HA -0.075 4.265 4.340 0.000 0.000 0.211 665 L C -1.251 175.644 176.870 0.042 0.000 1.071 665 L CA 1.750 56.613 54.840 0.039 0.000 0.749 665 L CB -1.127 40.945 42.059 0.022 0.000 0.890 665 L HN 0.129 nan 8.230 nan 0.000 0.431 666 P HA -0.217 nan 4.420 nan 0.000 0.215 666 P C 1.707 179.040 177.300 0.055 0.000 1.153 666 P CA 1.542 64.667 63.100 0.042 0.000 0.853 666 P CB -0.250 31.482 31.700 0.053 0.000 0.788 667 F N 0.487 120.413 119.950 -0.039 0.000 2.134 667 F HA -0.211 4.317 4.527 0.000 0.000 0.299 667 F C 2.489 178.237 175.800 -0.085 0.000 1.097 667 F CA 1.642 59.611 58.000 -0.052 0.000 1.264 667 F CB -0.739 38.234 39.000 -0.044 0.000 1.001 667 F HN -0.122 nan 8.300 nan 0.000 0.479 668 Q N 0.123 119.942 119.800 0.033 0.000 2.096 668 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 668 Q C 2.428 178.298 176.000 -0.216 0.000 0.982 668 Q CA 1.805 57.538 55.803 -0.116 0.000 0.850 668 Q CB -0.173 28.540 28.738 -0.042 0.000 0.901 668 Q HN 0.405 nan 8.270 nan 0.000 0.422 669 R N -0.201 120.214 120.500 -0.142 0.000 2.081 669 R HA -0.151 4.189 4.340 0.000 0.000 0.235 669 R C 2.402 178.595 176.300 -0.178 0.000 1.131 669 R CA 1.194 57.216 56.100 -0.130 0.000 0.960 669 R CB -0.353 29.903 30.300 -0.074 0.000 0.856 669 R HN 0.276 nan 8.270 nan 0.000 0.436 670 L N 0.717 121.800 121.223 -0.232 0.000 2.012 670 L HA -0.169 4.171 4.340 0.000 0.000 0.210 670 L C 2.052 178.723 176.870 -0.330 0.000 1.073 670 L CA 1.662 56.342 54.840 -0.267 0.000 0.748 670 L CB -0.505 41.354 42.059 -0.334 0.000 0.891 670 L HN -0.086 nan 8.230 nan 0.000 0.431 671 V N -0.002 119.614 119.914 -0.497 0.000 2.295 671 V HA -0.304 3.816 4.120 0.000 0.000 0.246 671 V C 2.761 178.641 176.094 -0.357 0.000 1.049 671 V CA 2.230 64.236 62.300 -0.490 0.000 1.024 671 V CB -0.631 30.803 31.823 -0.649 0.000 0.648 671 V HN 0.469 nan 8.190 nan 0.000 0.447 672 R N -0.382 119.912 120.500 -0.344 0.000 2.096 672 R HA -0.196 4.144 4.340 0.000 0.000 0.235 672 R C 2.395 178.667 176.300 -0.048 0.000 1.127 672 R CA 1.714 57.715 56.100 -0.165 0.000 0.968 672 R CB -0.306 29.919 30.300 -0.126 0.000 0.861 672 R HN 0.664 nan 8.270 nan 0.000 0.440 673 E N 1.079 121.231 120.200 -0.080 0.000 2.051 673 E HA -0.193 4.157 4.350 0.000 0.000 0.192 673 E C 1.940 178.531 176.600 -0.015 0.000 0.991 673 E CA 1.172 57.549 56.400 -0.039 0.000 0.799 673 E CB -0.016 29.651 29.700 -0.056 0.000 0.748 673 E HN 0.276 nan 8.360 nan 0.000 0.449 674 I N 1.017 121.560 120.570 -0.044 0.000 2.226 674 I HA -0.257 3.913 4.170 0.000 0.000 0.245 674 I C 2.626 178.776 176.117 0.055 0.000 1.100 674 I CA 1.042 62.334 61.300 -0.012 0.000 1.374 674 I CB -0.351 37.612 38.000 -0.061 0.000 1.057 674 I HN 0.199 nan 8.210 nan 0.000 0.413 675 A N -0.034 122.834 122.820 0.080 0.000 1.902 675 A HA -0.290 4.030 4.320 0.000 0.000 0.217 675 A C 2.311 180.013 177.584 0.197 0.000 1.181 675 A CA 1.802 53.948 52.037 0.183 0.000 0.623 675 A CB -0.719 18.506 19.000 0.375 0.000 0.818 675 A HN 0.505 nan 8.150 nan 0.000 0.443 676 Q N -0.549 119.336 119.800 0.142 0.000 2.124 676 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 676 Q C 1.079 177.137 176.000 0.095 0.000 0.977 676 Q CA 1.743 57.611 55.803 0.109 0.000 0.850 676 Q CB -0.148 28.632 28.738 0.070 0.000 0.901 676 Q HN 0.595 nan 8.270 nan 0.000 0.429 677 D N -0.552 119.906 120.400 0.095 0.000 2.219 677 D HA -0.127 4.513 4.640 0.000 0.000 0.205 677 D C 1.311 177.677 176.300 0.110 0.000 0.970 677 D CA 0.695 54.742 54.000 0.079 0.000 0.851 677 D CB -0.089 40.750 40.800 0.065 0.000 0.943 677 D HN 0.276 nan 8.370 nan 0.000 0.488 678 F N 0.263 120.218 119.950 0.007 0.000 2.262 678 F HA 0.100 4.627 4.527 0.000 0.000 0.292 678 F C 0.670 176.470 175.800 0.001 0.000 1.081 678 F CA 0.673 58.675 58.000 0.004 0.000 1.355 678 F CB 0.608 39.612 39.000 0.007 0.000 1.069 678 F HN -0.355 nan 8.300 nan 0.000 0.506 679 K N 0.800 121.314 120.400 0.191 0.000 2.571 679 K HA 0.179 4.499 4.320 0.000 0.000 0.252 679 K C -0.803 175.844 176.600 0.078 0.000 0.956 679 K CA -0.215 56.121 56.287 0.083 0.000 0.822 679 K CB 1.390 33.993 32.500 0.171 0.000 1.286 679 K HN 0.172 nan 8.250 nan 0.000 0.439 680 T N -0.426 114.147 114.554 0.032 0.000 2.828 680 T HA 0.255 4.605 4.350 0.000 0.000 0.290 680 T C 0.158 174.875 174.700 0.029 0.000 1.019 680 T CA -0.035 62.085 62.100 0.032 0.000 1.031 680 T CB 0.481 69.357 68.868 0.013 0.000 1.001 680 T HN 0.653 nan 8.240 nan 0.000 0.531 681 D N -0.368 120.051 120.400 0.031 0.000 2.870 681 D HA -0.136 4.504 4.640 0.000 0.000 0.228 681 D C -0.381 175.930 176.300 0.017 0.000 1.147 681 D CA 0.421 54.435 54.000 0.023 0.000 0.757 681 D CB -1.414 39.392 40.800 0.010 0.000 1.091 681 D HN 0.549 nan 8.370 nan 0.000 0.429 682 L N 0.165 121.406 121.223 0.029 0.000 2.357 682 L HA 0.417 4.757 4.340 0.000 0.000 0.273 682 L C 1.272 178.147 176.870 0.007 0.000 1.080 682 L CA -0.421 54.406 54.840 -0.022 0.000 0.803 682 L CB 1.160 43.185 42.059 -0.056 0.000 1.174 682 L HN -0.204 nan 8.230 nan 0.000 0.443 683 R N 1.677 122.136 120.500 -0.068 0.000 2.828 683 R HA 0.660 5.000 4.340 0.000 0.000 0.264 683 R C -1.514 174.725 176.300 -0.102 0.000 1.022 683 R CA -0.752 55.355 56.100 0.013 0.000 1.021 683 R CB 1.839 32.141 30.300 0.003 0.000 1.163 683 R HN 0.278 nan 8.270 nan 0.000 0.494 684 F N 0.413 120.368 119.950 0.008 0.000 2.561 684 F HA 0.257 4.784 4.527 0.000 0.000 0.313 684 F C 0.140 175.947 175.800 0.012 0.000 1.126 684 F CA -0.713 57.292 58.000 0.008 0.000 0.918 684 F CB 2.231 41.236 39.000 0.008 0.000 1.199 684 F HN 0.217 nan 8.300 nan 0.000 0.444 685 Q N 1.083 120.987 119.800 0.174 0.000 2.373 685 Q HA 0.140 4.480 4.340 0.000 0.000 0.255 685 Q C 1.162 177.250 176.000 0.147 0.000 0.980 685 Q CA 0.248 56.122 55.803 0.117 0.000 0.882 685 Q CB 1.328 30.110 28.738 0.073 0.000 1.249 685 Q HN 0.875 nan 8.270 nan 0.000 0.438 686 S N 0.166 115.926 115.700 0.100 0.000 2.399 686 S HA -0.199 4.271 4.470 0.000 0.000 0.231 686 S C 1.837 176.485 174.600 0.080 0.000 1.022 686 S CA 1.489 59.739 58.200 0.084 0.000 0.983 686 S CB -0.279 62.955 63.200 0.056 0.000 0.803 686 S HN 0.699 nan 8.310 nan 0.000 0.480 687 S N 2.103 117.848 115.700 0.073 0.000 2.453 687 S HA 0.250 4.720 4.470 0.000 0.000 0.231 687 S C 1.993 176.645 174.600 0.085 0.000 1.005 687 S CA 0.532 58.770 58.200 0.063 0.000 0.949 687 S CB -0.693 62.535 63.200 0.047 0.000 0.774 687 S HN 0.761 nan 8.310 nan 0.000 0.510 688 A N 1.607 124.504 122.820 0.127 0.000 1.898 688 A HA 0.118 4.438 4.320 0.000 0.000 0.216 688 A C 2.352 180.046 177.584 0.183 0.000 1.181 688 A CA 1.489 53.630 52.037 0.174 0.000 0.620 688 A CB -0.993 18.167 19.000 0.267 0.000 0.819 688 A HN 0.443 nan 8.150 nan 0.000 0.442 689 V N 0.051 120.058 119.914 0.156 0.000 2.427 689 V HA -0.293 3.827 4.120 0.000 0.000 0.248 689 V C 2.616 178.789 176.094 0.132 0.000 1.051 689 V CA 2.131 64.491 62.300 0.100 0.000 1.048 689 V CB -0.755 31.080 31.823 0.020 0.000 0.666 689 V HN 0.561 nan 8.190 nan 0.000 0.456 690 M N -0.022 119.625 119.600 0.080 0.000 2.132 690 M HA -0.119 4.362 4.480 0.000 0.000 0.263 690 M C 2.430 178.744 176.300 0.023 0.000 1.065 690 M CA 2.032 57.350 55.300 0.030 0.000 1.122 690 M CB -0.618 31.993 32.600 0.018 0.000 1.365 690 M HN 0.387 nan 8.290 nan 0.000 0.411 691 A N 0.749 123.600 122.820 0.052 0.000 1.908 691 A HA -0.136 4.184 4.320 0.000 0.000 0.218 691 A C 2.131 179.751 177.584 0.059 0.000 1.181 691 A CA 1.463 53.528 52.037 0.045 0.000 0.627 691 A CB -0.967 18.066 19.000 0.054 0.000 0.818 691 A HN 0.446 nan 8.150 nan 0.000 0.445 692 L N -1.122 120.171 121.223 0.115 0.000 2.046 692 L HA -0.243 4.097 4.340 0.000 0.000 0.208 692 L C 2.908 179.881 176.870 0.172 0.000 1.077 692 L CA 1.855 56.803 54.840 0.180 0.000 0.747 692 L CB -0.434 41.777 42.059 0.254 0.000 0.896 692 L HN 0.572 nan 8.230 nan 0.000 0.432 693 Q N -0.316 119.485 119.800 0.003 0.000 2.079 693 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 693 Q C 2.149 177.974 176.000 -0.292 0.000 0.974 693 Q CA 1.197 56.658 55.803 -0.569 0.000 0.840 693 Q CB 0.185 28.446 28.738 -0.795 0.000 0.898 693 Q HN 0.395 nan 8.270 nan 0.000 0.430 694 E N 0.120 120.239 120.200 -0.135 0.000 2.077 694 E HA -0.194 4.157 4.350 0.000 0.000 0.193 694 E C 1.858 178.439 176.600 -0.032 0.000 0.989 694 E CA 1.158 57.513 56.400 -0.075 0.000 0.800 694 E CB -0.190 29.488 29.700 -0.036 0.000 0.746 694 E HN 0.455 nan 8.360 nan 0.000 0.452 695 A N 1.023 123.842 122.820 -0.002 0.000 1.898 695 A HA -0.126 4.194 4.320 0.000 0.000 0.216 695 A C 2.499 180.122 177.584 0.064 0.000 1.181 695 A CA 1.658 53.714 52.037 0.033 0.000 0.620 695 A CB -0.421 18.599 19.000 0.034 0.000 0.819 695 A HN 0.150 nan 8.150 nan 0.000 0.442 696 S N -0.201 115.535 115.700 0.060 0.000 2.368 696 S HA -0.151 4.320 4.470 0.000 0.000 0.225 696 S C 1.849 176.515 174.600 0.110 0.000 1.030 696 S CA 1.462 59.733 58.200 0.119 0.000 0.999 696 S CB -0.298 63.026 63.200 0.206 0.000 0.844 696 S HN 0.688 nan 8.310 nan 0.000 0.459 697 E N 1.209 121.408 120.200 -0.001 0.000 2.106 697 E HA -0.058 4.292 4.350 0.000 0.000 0.192 697 E C 2.360 178.981 176.600 0.034 0.000 0.984 697 E CA 0.910 57.309 56.400 -0.001 0.000 0.806 697 E CB -0.227 29.430 29.700 -0.072 0.000 0.750 697 E HN 0.501 nan 8.360 nan 0.000 0.458 698 A N 1.070 123.914 122.820 0.040 0.000 1.902 698 A HA -0.213 4.107 4.320 0.000 0.000 0.217 698 A C 2.053 179.673 177.584 0.060 0.000 1.181 698 A CA 1.356 53.419 52.037 0.043 0.000 0.623 698 A CB -0.776 18.250 19.000 0.043 0.000 0.818 698 A HN 0.405 nan 8.150 nan 0.000 0.443 699 Y N 0.562 120.850 120.300 -0.020 0.000 2.145 699 Y HA -0.179 4.372 4.550 0.000 0.000 0.286 699 Y C 1.931 177.794 175.900 -0.062 0.000 1.145 699 Y CA 1.946 60.026 58.100 -0.034 0.000 1.148 699 Y CB -0.333 38.109 38.460 -0.029 0.000 0.981 699 Y HN 0.203 nan 8.280 nan 0.000 0.507 700 L N -1.072 120.083 121.223 -0.113 0.000 2.056 700 L HA -0.205 4.135 4.340 0.000 0.000 0.207 700 L C 2.398 179.155 176.870 -0.189 0.000 1.078 700 L CA 1.117 55.791 54.840 -0.277 0.000 0.749 700 L CB -0.755 41.286 42.059 -0.030 0.000 0.901 700 L HN 0.151 nan 8.230 nan 0.000 0.433 701 V N 0.245 120.161 119.914 0.004 0.000 2.287 701 V HA -0.318 3.802 4.120 0.000 0.000 0.248 701 V C 2.752 178.856 176.094 0.016 0.000 1.053 701 V CA 1.962 64.318 62.300 0.093 0.000 1.027 701 V CB -0.890 30.967 31.823 0.057 0.000 0.646 701 V HN 0.496 nan 8.190 nan 0.000 0.447 702 A N -0.448 122.327 122.820 -0.075 0.000 1.969 702 A HA -0.164 4.156 4.320 0.000 0.000 0.218 702 A C 2.132 179.616 177.584 -0.167 0.000 1.169 702 A CA 1.909 53.890 52.037 -0.093 0.000 0.635 702 A CB -0.506 18.440 19.000 -0.090 0.000 0.810 702 A HN 0.460 nan 8.150 nan 0.000 0.445 703 L N -1.391 119.624 121.223 -0.347 0.000 2.093 703 L HA 0.023 4.363 4.340 0.000 0.000 0.208 703 L C 2.102 178.806 176.870 -0.276 0.000 1.085 703 L CA 1.708 56.291 54.840 -0.427 0.000 0.755 703 L CB -0.759 40.851 42.059 -0.749 0.000 0.904 703 L HN 0.405 nan 8.230 nan 0.000 0.435 704 F N 0.029 119.897 119.950 -0.138 0.000 2.234 704 F HA -0.166 4.361 4.527 0.000 0.000 0.299 704 F C 2.324 178.085 175.800 -0.064 0.000 1.087 704 F CA 1.102 59.051 58.000 -0.085 0.000 1.340 704 F CB -0.098 38.859 39.000 -0.071 0.000 1.031 704 F HN 0.203 nan 8.300 nan 0.000 0.500 705 E N 0.215 120.477 120.200 0.103 0.000 2.047 705 E HA -0.204 4.146 4.350 0.000 0.000 0.191 705 E C 1.661 178.275 176.600 0.025 0.000 0.987 705 E CA 1.409 57.840 56.400 0.052 0.000 0.799 705 E CB -0.182 29.531 29.700 0.022 0.000 0.752 705 E HN 0.312 nan 8.360 nan 0.000 0.449 706 D N 0.129 120.521 120.400 -0.013 0.000 2.144 706 D HA -0.116 4.524 4.640 0.000 0.000 0.199 706 D C 1.974 178.268 176.300 -0.010 0.000 0.984 706 D CA 1.291 55.275 54.000 -0.027 0.000 0.834 706 D CB -0.461 40.302 40.800 -0.062 0.000 0.955 706 D HN 0.089 nan 8.370 nan 0.000 0.465 707 T N 0.592 115.149 114.554 0.005 0.000 2.708 707 T HA -0.162 4.188 4.350 0.000 0.000 0.266 707 T C 1.739 176.475 174.700 0.061 0.000 1.037 707 T CA 1.252 63.374 62.100 0.036 0.000 1.146 707 T CB -0.317 68.600 68.868 0.083 0.000 0.865 707 T HN 0.058 nan 8.240 nan 0.000 0.435 708 N N 1.047 119.793 118.700 0.076 0.000 2.104 708 N HA -0.018 4.722 4.740 0.000 0.000 0.190 708 N C 1.743 177.281 175.510 0.047 0.000 1.024 708 N CA 1.082 54.167 53.050 0.059 0.000 0.853 708 N CB -0.526 37.991 38.487 0.051 0.000 1.008 708 N HN 0.340 nan 8.380 nan 0.000 0.424 709 L N -0.471 120.774 121.223 0.037 0.000 2.046 709 L HA -0.225 4.116 4.340 0.000 0.000 0.208 709 L C 2.364 179.266 176.870 0.053 0.000 1.077 709 L CA 0.966 55.828 54.840 0.035 0.000 0.747 709 L CB -0.499 41.568 42.059 0.012 0.000 0.896 709 L HN 0.321 nan 8.230 nan 0.000 0.432 710 C N -0.499 118.822 119.300 0.035 0.000 2.440 710 C HA -0.086 4.374 4.460 0.000 0.000 0.278 710 C C 3.117 178.164 174.990 0.096 0.000 1.295 710 C CA 0.537 59.585 59.018 0.050 0.000 1.738 710 C CB -1.063 26.686 27.740 0.016 0.000 1.987 710 C HN 0.610 nan 8.230 nan 0.000 0.492 711 A N 0.772 123.634 122.820 0.071 0.000 1.873 711 A HA -0.104 4.216 4.320 0.000 0.000 0.215 711 A C 2.013 179.636 177.584 0.065 0.000 1.186 711 A CA 1.539 53.614 52.037 0.062 0.000 0.616 711 A CB -0.629 18.400 19.000 0.048 0.000 0.823 711 A HN 0.567 nan 8.150 nan 0.000 0.442 712 I N -1.134 119.475 120.570 0.066 0.000 2.264 712 I HA -0.296 3.874 4.170 0.000 0.000 0.248 712 I C 2.456 178.616 176.117 0.072 0.000 1.111 712 I CA 1.829 63.163 61.300 0.056 0.000 1.382 712 I CB -0.428 37.603 38.000 0.051 0.000 1.060 712 I HN 0.557 nan 8.210 nan 0.000 0.418 713 H N 1.078 120.152 119.070 0.007 0.000 2.421 713 H HA -0.052 4.504 4.556 0.000 0.000 0.298 713 H C 1.929 177.260 175.328 0.005 0.000 1.087 713 H CA 1.518 57.570 56.048 0.005 0.000 1.330 713 H CB 0.120 29.885 29.762 0.005 0.000 1.388 713 H HN 0.302 nan 8.280 nan 0.000 0.526 714 A N -0.002 122.843 122.820 0.041 0.000 2.302 714 A HA 0.164 4.484 4.320 0.000 0.000 0.219 714 A C 0.568 178.134 177.584 -0.029 0.000 1.243 714 A CA 0.292 52.322 52.037 -0.012 0.000 0.856 714 A CB -0.322 18.703 19.000 0.042 0.000 0.893 714 A HN 0.538 nan 8.150 nan 0.000 0.491 715 K N -1.065 119.314 120.400 -0.035 0.000 3.192 715 K HA -0.171 4.149 4.320 0.000 0.000 0.278 715 K C -0.165 176.431 176.600 -0.007 0.000 1.164 715 K CA 0.938 57.209 56.287 -0.026 0.000 0.816 715 K CB -1.224 31.253 32.500 -0.038 0.000 1.256 715 K HN 0.668 nan 8.250 nan 0.000 0.497 716 R N -0.458 120.045 120.500 0.006 0.000 2.919 716 R HA 0.468 4.808 4.340 0.000 0.000 0.260 716 R C 1.068 177.376 176.300 0.013 0.000 1.067 716 R CA -0.217 55.889 56.100 0.010 0.000 1.003 716 R CB 1.480 31.790 30.300 0.016 0.000 1.192 716 R HN 0.050 nan 8.270 nan 0.000 0.488 717 V N -3.334 116.586 119.914 0.011 0.000 3.432 717 V HA 0.262 4.383 4.120 0.000 0.000 0.298 717 V C 0.024 176.123 176.094 0.008 0.000 1.464 717 V CA -0.043 62.262 62.300 0.009 0.000 1.046 717 V CB 1.112 32.937 31.823 0.004 0.000 0.887 717 V HN 0.555 nan 8.190 nan 0.000 0.441 718 T N 4.596 119.157 114.554 0.011 0.000 2.758 718 T HA 0.687 5.037 4.350 0.000 0.000 0.285 718 T C -0.024 174.689 174.700 0.022 0.000 0.981 718 T CA -0.134 61.972 62.100 0.010 0.000 0.965 718 T CB 1.615 70.489 68.868 0.009 0.000 0.927 718 T HN 0.533 nan 8.240 nan 0.000 0.448 719 I N 1.349 121.935 120.570 0.026 0.000 2.519 719 I HA 0.632 4.802 4.170 0.000 0.000 0.287 719 I C -0.293 175.855 176.117 0.052 0.000 1.047 719 I CA -0.537 60.793 61.300 0.051 0.000 1.381 719 I CB 0.535 38.585 38.000 0.084 0.000 1.417 719 I HN 0.475 nan 8.210 nan 0.000 0.540 720 M N 4.958 124.590 119.600 0.053 0.000 2.658 720 M HA 0.423 4.904 4.480 0.000 0.000 0.295 720 M C -1.988 174.340 176.300 0.048 0.000 1.248 720 M CA -1.482 53.846 55.300 0.046 0.000 0.843 720 M CB 2.033 34.654 32.600 0.034 0.000 1.749 720 M HN 0.248 nan 8.290 nan 0.000 0.464 721 P HA -0.248 nan 4.420 nan 0.000 0.218 721 P C 0.710 178.025 177.300 0.026 0.000 1.154 721 P CA 1.739 64.860 63.100 0.035 0.000 0.872 721 P CB -0.116 31.601 31.700 0.029 0.000 0.790 722 K N -1.130 119.285 120.400 0.025 0.000 2.209 722 K HA -0.146 4.174 4.320 0.000 0.000 0.204 722 K C 1.339 177.951 176.600 0.021 0.000 1.048 722 K CA 1.593 57.892 56.287 0.021 0.000 0.940 722 K CB -0.726 31.788 32.500 0.023 0.000 0.729 722 K HN 0.101 nan 8.250 nan 0.000 0.451 723 D N 1.597 122.013 120.400 0.027 0.000 2.117 723 D HA -0.061 4.579 4.640 0.000 0.000 0.198 723 D C 2.091 178.397 176.300 0.009 0.000 0.982 723 D CA 1.045 55.061 54.000 0.026 0.000 0.828 723 D CB -0.108 40.718 40.800 0.043 0.000 0.967 723 D HN 0.268 nan 8.370 nan 0.000 0.464 724 I N 0.916 121.491 120.570 0.007 0.000 2.226 724 I HA -0.283 3.887 4.170 0.000 0.000 0.245 724 I C 2.428 178.530 176.117 -0.026 0.000 1.100 724 I CA 1.116 62.400 61.300 -0.028 0.000 1.374 724 I CB -0.209 37.771 38.000 -0.033 0.000 1.057 724 I HN -0.029 nan 8.210 nan 0.000 0.413 725 Q N 0.160 119.955 119.800 -0.007 0.000 2.084 725 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 725 Q C 2.236 178.232 176.000 -0.007 0.000 0.978 725 Q CA 1.427 57.228 55.803 -0.004 0.000 0.844 725 Q CB -0.206 28.535 28.738 0.005 0.000 0.898 725 Q HN 0.374 nan 8.270 nan 0.000 0.426 726 L N 0.479 121.698 121.223 -0.006 0.000 2.056 726 L HA -0.081 4.259 4.340 0.000 0.000 0.207 726 L C 2.116 178.972 176.870 -0.024 0.000 1.078 726 L CA 2.031 56.864 54.840 -0.012 0.000 0.749 726 L CB -0.808 41.246 42.059 -0.009 0.000 0.901 726 L HN 0.126 nan 8.230 nan 0.000 0.433 727 A N -0.266 122.536 122.820 -0.030 0.000 1.902 727 A HA -0.207 4.113 4.320 0.000 0.000 0.217 727 A C 2.416 179.977 177.584 -0.037 0.000 1.181 727 A CA 1.791 53.803 52.037 -0.043 0.000 0.623 727 A CB -0.560 18.405 19.000 -0.058 0.000 0.818 727 A HN 0.511 nan 8.150 nan 0.000 0.443 728 R N -1.281 119.201 120.500 -0.030 0.000 2.115 728 R HA -0.066 4.274 4.340 0.000 0.000 0.230 728 R C 2.415 178.714 176.300 -0.002 0.000 1.111 728 R CA 1.002 57.096 56.100 -0.009 0.000 0.976 728 R CB -0.325 29.977 30.300 0.004 0.000 0.870 728 R HN 0.391 nan 8.270 nan 0.000 0.445 729 R N 1.751 122.248 120.500 -0.006 0.000 2.066 729 R HA -0.049 4.292 4.340 0.000 0.000 0.232 729 R C 2.013 178.308 176.300 -0.008 0.000 1.131 729 R CA 1.421 57.519 56.100 -0.004 0.000 0.955 729 R CB -0.495 29.802 30.300 -0.005 0.000 0.851 729 R HN 0.222 nan 8.270 nan 0.000 0.432 730 I N 0.551 121.112 120.570 -0.016 0.000 2.361 730 I HA -0.215 3.955 4.170 0.000 0.000 0.251 730 I C 2.296 178.404 176.117 -0.014 0.000 1.133 730 I CA 1.161 62.449 61.300 -0.020 0.000 1.413 730 I CB -0.195 37.785 38.000 -0.034 0.000 1.073 730 I HN 0.110 nan 8.210 nan 0.000 0.424 731 R N 0.748 121.242 120.500 -0.011 0.000 2.280 731 R HA 0.007 4.347 4.340 0.000 0.000 0.207 731 R C 1.432 177.737 176.300 0.007 0.000 1.043 731 R CA 0.755 56.855 56.100 -0.001 0.000 1.006 731 R CB -0.157 30.146 30.300 0.006 0.000 0.885 731 R HN 0.518 nan 8.270 nan 0.000 0.467 732 G N 0.879 109.682 108.800 0.005 0.000 2.136 732 G HA2 -0.292 3.668 3.960 0.000 0.000 0.242 732 G HA3 -0.292 3.668 3.960 0.000 0.000 0.242 732 G C 0.453 175.360 174.900 0.012 0.000 0.989 732 G CA 0.443 45.547 45.100 0.007 0.000 0.682 732 G HN 0.447 nan 8.290 nan 0.000 0.522 733 E N -1.027 119.184 120.200 0.019 0.000 2.190 733 E HA 0.091 4.441 4.350 0.000 0.000 0.191 733 E C 2.656 179.265 176.600 0.015 0.000 0.978 733 E CA 0.372 56.786 56.400 0.024 0.000 0.839 733 E CB 0.053 29.784 29.700 0.051 0.000 0.787 733 E HN 0.291 nan 8.360 nan 0.000 0.473 734 R N -0.151 120.356 120.500 0.013 0.000 2.102 734 R HA 0.344 4.685 4.340 0.000 0.000 0.208 734 R C 0.548 176.851 176.300 0.005 0.000 1.131 734 R CA 0.774 56.879 56.100 0.008 0.000 1.054 734 R CB 0.553 30.858 30.300 0.008 0.000 0.954 734 R HN 0.070 nan 8.270 nan 0.000 0.465 735 A N 0.000 122.822 122.820 0.004 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.038 52.037 0.002 0.000 0.836 735 A CB 0.000 19.002 19.000 0.002 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486