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 1nkp_1_E DATA FIRST_RESID 704 DATA SEQUENCE RAHHNALERK RRDHIKDSFH SLRDSVPSLQ GEKASRAQIL DKATEYIQYM DATA SEQUENCE RRKNHTHQQD IDDLKRQNAL LEQQVRALGG C 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 704 R HA 0.000 nan 4.340 nan 0.000 0.208 704 R C 0.000 176.377 176.300 0.128 0.000 0.893 704 R CA 0.000 56.166 56.100 0.110 0.000 0.921 704 R CB 0.000 30.352 30.300 0.087 0.000 0.687 705 A N 1.565 124.442 122.820 0.095 0.000 1.927 705 A HA -0.273 4.047 4.320 0.000 0.000 0.220 705 A C 1.885 179.525 177.584 0.094 0.000 1.185 705 A CA 2.020 54.099 52.037 0.071 0.000 0.639 705 A CB -0.838 18.192 19.000 0.050 0.000 0.820 705 A HN 0.396 nan 8.150 nan 0.000 0.451 706 H N -1.093 118.005 119.070 0.047 0.000 2.293 706 H HA -0.214 4.342 4.556 0.000 0.000 0.300 706 H C 2.110 177.487 175.328 0.081 0.000 1.082 706 H CA 2.388 58.467 56.048 0.052 0.000 1.308 706 H CB -0.538 29.256 29.762 0.053 0.000 1.375 706 H HN 0.720 nan 8.280 nan 0.000 0.495 707 H N 0.737 119.944 119.070 0.230 0.000 2.387 707 H HA -0.081 4.475 4.556 0.000 0.000 0.299 707 H C 1.956 177.329 175.328 0.074 0.000 1.099 707 H CA 2.149 58.284 56.048 0.145 0.000 1.315 707 H CB -0.339 29.473 29.762 0.082 0.000 1.380 707 H HN 0.482 nan 8.280 nan 0.000 0.513 708 N N -0.288 118.382 118.700 -0.050 0.000 2.058 708 N HA -0.159 4.582 4.740 0.000 0.000 0.191 708 N C 2.121 177.557 175.510 -0.123 0.000 1.037 708 N CA 0.914 53.879 53.050 -0.141 0.000 0.848 708 N CB -0.216 38.241 38.487 -0.050 0.000 1.021 708 N HN 0.446 nan 8.380 nan 0.000 0.422 709 A N 1.641 124.410 122.820 -0.086 0.000 1.883 709 A HA -0.137 4.183 4.320 0.000 0.000 0.217 709 A C 2.199 179.719 177.584 -0.106 0.000 1.186 709 A CA 1.215 53.188 52.037 -0.106 0.000 0.624 709 A CB -0.844 18.069 19.000 -0.146 0.000 0.822 709 A HN 0.189 nan 8.150 nan 0.000 0.444 710 L N -1.078 120.096 121.223 -0.082 0.000 2.093 710 L HA -0.183 4.157 4.340 0.000 0.000 0.208 710 L C 2.682 179.522 176.870 -0.050 0.000 1.085 710 L CA 1.711 56.532 54.840 -0.031 0.000 0.755 710 L CB -0.458 41.650 42.059 0.080 0.000 0.904 710 L HN 0.517 nan 8.230 nan 0.000 0.435 711 E N 0.742 120.867 120.200 -0.126 0.000 2.106 711 E HA -0.250 4.100 4.350 0.000 0.000 0.192 711 E C 2.224 178.768 176.600 -0.092 0.000 0.984 711 E CA 1.258 57.580 56.400 -0.131 0.000 0.806 711 E CB -0.101 29.442 29.700 -0.263 0.000 0.750 711 E HN 0.192 nan 8.360 nan 0.000 0.458 712 R N 0.109 120.547 120.500 -0.105 0.000 2.083 712 R HA -0.206 4.134 4.340 0.000 0.000 0.237 712 R C 2.117 178.351 176.300 -0.110 0.000 1.137 712 R CA 1.980 58.024 56.100 -0.093 0.000 0.951 712 R CB -0.210 30.035 30.300 -0.091 0.000 0.851 712 R HN 0.008 nan 8.270 nan 0.000 0.434 713 K N 0.765 121.090 120.400 -0.125 0.000 2.057 713 K HA -0.124 4.196 4.320 0.000 0.000 0.206 713 K C 2.149 178.607 176.600 -0.237 0.000 1.050 713 K CA 1.516 57.679 56.287 -0.207 0.000 0.935 713 K CB -0.258 32.150 32.500 -0.155 0.000 0.715 713 K HN 0.104 nan 8.250 nan 0.000 0.439 714 R N 0.328 120.791 120.500 -0.061 0.000 2.081 714 R HA -0.073 4.268 4.340 0.000 0.000 0.235 714 R C 2.099 178.417 176.300 0.030 0.000 1.131 714 R CA 1.568 57.700 56.100 0.053 0.000 0.960 714 R CB -0.087 30.252 30.300 0.066 0.000 0.856 714 R HN 0.164 nan 8.270 nan 0.000 0.436 715 R N 0.037 120.529 120.500 -0.013 0.000 2.096 715 R HA -0.140 4.200 4.340 0.000 0.000 0.235 715 R C 1.939 178.232 176.300 -0.011 0.000 1.127 715 R CA 1.661 57.764 56.100 0.005 0.000 0.968 715 R CB -0.382 29.909 30.300 -0.014 0.000 0.861 715 R HN 0.296 nan 8.270 nan 0.000 0.440 716 D N -0.144 120.199 120.400 -0.096 0.000 2.144 716 D HA -0.154 4.486 4.640 0.000 0.000 0.199 716 D C 1.753 177.997 176.300 -0.092 0.000 0.984 716 D CA 1.119 55.038 54.000 -0.135 0.000 0.834 716 D CB 0.109 40.775 40.800 -0.224 0.000 0.955 716 D HN 0.251 nan 8.370 nan 0.000 0.465 717 H N -0.367 118.701 119.070 -0.003 0.000 2.389 717 H HA 0.014 4.570 4.556 0.000 0.000 0.299 717 H C 2.266 177.604 175.328 0.017 0.000 1.081 717 H CA 0.744 56.792 56.048 -0.001 0.000 1.345 717 H CB -0.189 29.573 29.762 -0.000 0.000 1.393 717 H HN 0.302 nan 8.280 nan 0.000 0.520 718 I N 0.606 121.272 120.570 0.160 0.000 2.315 718 I HA -0.214 3.956 4.170 0.000 0.000 0.248 718 I C 2.651 178.912 176.117 0.241 0.000 1.117 718 I CA 0.972 62.368 61.300 0.161 0.000 1.404 718 I CB -0.079 38.026 38.000 0.175 0.000 1.071 718 I HN 0.104 nan 8.210 nan 0.000 0.419 719 K N 0.859 121.357 120.400 0.164 0.000 2.057 719 K HA -0.223 4.097 4.320 0.000 0.000 0.207 719 K C 1.628 178.237 176.600 0.016 0.000 1.049 719 K CA 1.825 58.182 56.287 0.117 0.000 0.931 719 K CB -0.026 32.446 32.500 -0.046 0.000 0.714 719 K HN 0.223 nan 8.250 nan 0.000 0.440 720 D N 0.141 120.528 120.400 -0.020 0.000 2.117 720 D HA -0.103 4.537 4.640 0.000 0.000 0.197 720 D C 1.972 178.321 176.300 0.081 0.000 0.987 720 D CA 1.107 55.091 54.000 -0.026 0.000 0.829 720 D CB -0.203 40.611 40.800 0.023 0.000 0.961 720 D HN 0.127 nan 8.370 nan 0.000 0.460 721 S N -0.102 115.653 115.700 0.092 0.000 2.382 721 S HA -0.086 4.384 4.470 0.000 0.000 0.228 721 S C 1.807 176.450 174.600 0.072 0.000 1.027 721 S CA 0.405 58.634 58.200 0.048 0.000 0.991 721 S CB -0.324 62.863 63.200 -0.023 0.000 0.823 721 S HN 0.229 nan 8.310 nan 0.000 0.469 722 F N 1.115 121.137 119.950 0.120 0.000 2.134 722 F HA -0.140 4.387 4.527 0.000 0.000 0.299 722 F C 2.480 178.399 175.800 0.199 0.000 1.097 722 F CA 1.461 59.553 58.000 0.153 0.000 1.264 722 F CB -0.174 38.938 39.000 0.187 0.000 1.001 722 F HN 0.241 nan 8.300 nan 0.000 0.479 723 H N -1.409 117.788 119.070 0.212 0.000 2.428 723 H HA -0.061 4.495 4.556 0.000 0.000 0.296 723 H C 2.391 177.766 175.328 0.079 0.000 1.062 723 H CA 1.268 57.388 56.048 0.120 0.000 1.350 723 H CB -0.679 29.133 29.762 0.084 0.000 1.403 723 H HN 0.049 nan 8.280 nan 0.000 0.533 724 S N 0.152 115.970 115.700 0.195 0.000 2.383 724 S HA -0.092 4.378 4.470 0.000 0.000 0.227 724 S C 2.090 176.736 174.600 0.077 0.000 1.026 724 S CA 0.895 59.158 58.200 0.106 0.000 0.981 724 S CB -0.216 63.027 63.200 0.071 0.000 0.818 724 S HN 0.218 nan 8.310 nan 0.000 0.472 725 L N 2.132 123.400 121.223 0.076 0.000 2.044 725 L HA 0.106 4.446 4.340 0.000 0.000 0.205 725 L C 2.289 179.194 176.870 0.058 0.000 1.075 725 L CA 1.630 56.501 54.840 0.051 0.000 0.747 725 L CB -0.637 41.431 42.059 0.014 0.000 0.903 725 L HN 0.119 nan 8.230 nan 0.000 0.435 726 R N -0.314 120.235 120.500 0.081 0.000 2.094 726 R HA -0.205 4.135 4.340 0.000 0.000 0.239 726 R C 1.546 177.844 176.300 -0.004 0.000 1.137 726 R CA 2.139 58.260 56.100 0.035 0.000 0.943 726 R CB -0.459 29.842 30.300 0.000 0.000 0.850 726 R HN 0.438 nan 8.270 nan 0.000 0.433 727 D N -0.356 120.051 120.400 0.011 0.000 2.371 727 D HA -0.078 4.562 4.640 0.000 0.000 0.221 727 D C 1.536 177.830 176.300 -0.009 0.000 0.986 727 D CA 1.188 55.187 54.000 -0.002 0.000 0.899 727 D CB 0.220 41.032 40.800 0.020 0.000 0.902 727 D HN 0.374 nan 8.370 nan 0.000 0.530 728 S N -0.768 114.932 115.700 -0.001 0.000 2.517 728 S HA 0.058 4.528 4.470 0.000 0.000 0.214 728 S C 0.776 175.337 174.600 -0.064 0.000 0.991 728 S CA -0.362 57.841 58.200 0.005 0.000 0.906 728 S CB 0.305 63.536 63.200 0.052 0.000 0.789 728 S HN -0.097 nan 8.310 nan 0.000 0.513 729 V N 3.904 123.741 119.914 -0.129 0.000 2.348 729 V HA 0.321 4.441 4.120 0.000 0.000 0.270 729 V C -1.570 174.315 176.094 -0.349 0.000 1.037 729 V CA -1.665 60.438 62.300 -0.330 0.000 0.872 729 V CB 0.988 32.702 31.823 -0.181 0.000 1.002 729 V HN 0.156 nan 8.190 nan 0.000 0.464 730 P HA -0.189 nan 4.420 nan 0.000 0.216 730 P C 1.800 178.972 177.300 -0.214 0.000 1.153 730 P CA 1.790 64.708 63.100 -0.304 0.000 0.858 730 P CB 0.140 31.650 31.700 -0.316 0.000 0.789 731 S N -1.527 114.031 115.700 -0.236 0.000 2.507 731 S HA -0.039 4.431 4.470 0.000 0.000 0.235 731 S C 1.612 176.148 174.600 -0.105 0.000 0.988 731 S CA 0.803 58.917 58.200 -0.142 0.000 0.944 731 S CB -1.269 61.857 63.200 -0.123 0.000 0.762 731 S HN 0.113 nan 8.310 nan 0.000 0.526 732 L N 0.276 121.431 121.223 -0.113 0.000 2.585 732 L HA 0.238 4.578 4.340 0.000 0.000 0.226 732 L C 0.731 177.557 176.870 -0.073 0.000 1.113 732 L CA -0.117 54.675 54.840 -0.080 0.000 0.876 732 L CB -0.206 41.812 42.059 -0.069 0.000 1.072 732 L HN 0.285 nan 8.230 nan 0.000 0.468 733 Q N 0.771 120.524 119.800 -0.079 0.000 2.330 733 Q HA 0.194 4.534 4.340 0.000 0.000 0.279 733 Q C 1.022 176.991 176.000 -0.050 0.000 1.024 733 Q CA 0.669 56.436 55.803 -0.061 0.000 0.900 733 Q CB 0.474 29.176 28.738 -0.060 0.000 1.221 733 Q HN 0.343 nan 8.270 nan 0.000 0.396 734 G N 0.689 109.464 108.800 -0.042 0.000 2.323 734 G HA2 -0.175 3.785 3.960 0.000 0.000 0.292 734 G HA3 -0.175 3.785 3.960 0.000 0.000 0.292 734 G C -0.149 174.728 174.900 -0.038 0.000 1.040 734 G CA 0.517 45.596 45.100 -0.036 0.000 0.942 734 G HN 0.867 nan 8.290 nan 0.000 0.506 735 E N -2.044 118.129 120.200 -0.045 0.000 2.363 735 E HA 0.950 5.300 4.350 0.000 0.000 0.281 735 E C -0.339 176.230 176.600 -0.053 0.000 0.953 735 E CA 0.249 56.623 56.400 -0.045 0.000 0.778 735 E CB 0.429 30.102 29.700 -0.045 0.000 1.220 735 E HN 1.748 nan 8.360 nan 0.000 0.431 736 K N 0.165 120.535 120.400 -0.049 0.000 2.349 736 K HA 0.770 5.090 4.320 0.000 0.000 0.288 736 K C 0.198 176.762 176.600 -0.059 0.000 1.058 736 K CA 0.148 56.401 56.287 -0.057 0.000 0.953 736 K CB 0.815 33.287 32.500 -0.047 0.000 0.997 736 K HN 1.892 nan 8.250 nan 0.000 0.477 737 A N 2.356 125.131 122.820 -0.075 0.000 2.356 737 A HA 0.676 4.997 4.320 0.000 0.000 0.310 737 A C 0.474 178.007 177.584 -0.085 0.000 1.075 737 A CA -0.037 51.960 52.037 -0.066 0.000 0.746 737 A CB 0.742 19.709 19.000 -0.055 0.000 1.221 737 A HN 1.319 nan 8.150 nan 0.000 0.443 738 S N 2.297 117.953 115.700 -0.074 0.000 2.626 738 S HA 0.245 4.715 4.470 0.000 0.000 0.257 738 S C 1.083 175.606 174.600 -0.129 0.000 1.288 738 S CA -0.210 57.930 58.200 -0.099 0.000 0.980 738 S CB 0.434 63.592 63.200 -0.070 0.000 0.975 738 S HN 0.715 nan 8.310 nan 0.000 0.577 739 R N 0.247 120.620 120.500 -0.213 0.000 2.075 739 R HA -0.027 4.313 4.340 0.000 0.000 0.232 739 R C 2.661 178.955 176.300 -0.011 0.000 1.126 739 R CA 1.228 57.134 56.100 -0.324 0.000 0.963 739 R CB -1.042 28.902 30.300 -0.593 0.000 0.858 739 R HN 0.804 nan 8.270 nan 0.000 0.435 740 A N 1.283 124.099 122.820 -0.007 0.000 1.902 740 A HA -0.227 4.093 4.320 0.000 0.000 0.217 740 A C 2.043 179.658 177.584 0.052 0.000 1.181 740 A CA 1.301 53.365 52.037 0.045 0.000 0.623 740 A CB -0.377 18.634 19.000 0.018 0.000 0.818 740 A HN 0.344 nan 8.150 nan 0.000 0.443 741 Q N -0.631 119.182 119.800 0.022 0.000 2.119 741 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 741 Q C 2.034 178.062 176.000 0.047 0.000 0.972 741 Q CA 1.405 57.221 55.803 0.021 0.000 0.847 741 Q CB -0.302 28.432 28.738 -0.007 0.000 0.903 741 Q HN 0.747 nan 8.270 nan 0.000 0.433 742 I N 0.607 121.224 120.570 0.078 0.000 2.179 742 I HA -0.298 3.872 4.170 0.000 0.000 0.242 742 I C 2.142 178.347 176.117 0.147 0.000 1.088 742 I CA 1.133 62.510 61.300 0.128 0.000 1.357 742 I CB -0.237 37.909 38.000 0.244 0.000 1.051 742 I HN 0.198 nan 8.210 nan 0.000 0.409 743 L N 0.132 121.469 121.223 0.190 0.000 2.056 743 L HA -0.219 4.122 4.340 0.000 0.000 0.207 743 L C 2.136 179.059 176.870 0.088 0.000 1.078 743 L CA 1.251 56.173 54.840 0.137 0.000 0.749 743 L CB -0.721 41.431 42.059 0.156 0.000 0.901 743 L HN 0.241 nan 8.230 nan 0.000 0.433 744 D N -0.134 120.311 120.400 0.076 0.000 2.144 744 D HA -0.127 4.513 4.640 0.000 0.000 0.200 744 D C 2.217 178.550 176.300 0.056 0.000 0.978 744 D CA 0.912 54.946 54.000 0.056 0.000 0.833 744 D CB -0.046 40.780 40.800 0.042 0.000 0.961 744 D HN 0.112 nan 8.370 nan 0.000 0.470 745 K N 0.742 121.173 120.400 0.053 0.000 2.155 745 K HA 0.099 4.419 4.320 0.000 0.000 0.203 745 K C 1.963 178.616 176.600 0.088 0.000 1.052 745 K CA 0.586 56.902 56.287 0.048 0.000 0.948 745 K CB -0.296 32.213 32.500 0.015 0.000 0.728 745 K HN 0.057 nan 8.250 nan 0.000 0.448 746 A N 0.949 123.825 122.820 0.093 0.000 1.873 746 A HA -0.123 4.197 4.320 0.000 0.000 0.215 746 A C 2.312 179.980 177.584 0.139 0.000 1.186 746 A CA 2.103 54.219 52.037 0.131 0.000 0.616 746 A CB -0.964 18.093 19.000 0.095 0.000 0.823 746 A HN 0.284 nan 8.150 nan 0.000 0.442 747 T N -0.274 114.335 114.554 0.092 0.000 2.684 747 T HA -0.184 4.166 4.350 0.000 0.000 0.267 747 T C 1.883 176.632 174.700 0.082 0.000 1.036 747 T CA 1.598 63.741 62.100 0.070 0.000 1.148 747 T CB -0.282 68.617 68.868 0.051 0.000 0.863 747 T HN 0.738 nan 8.240 nan 0.000 0.436 748 E N -0.119 120.138 120.200 0.094 0.000 2.051 748 E HA -0.216 4.134 4.350 0.000 0.000 0.192 748 E C 2.109 178.805 176.600 0.159 0.000 0.991 748 E CA 1.130 57.590 56.400 0.101 0.000 0.799 748 E CB -0.312 29.434 29.700 0.077 0.000 0.748 748 E HN 0.592 nan 8.360 nan 0.000 0.449 749 Y N 1.141 121.468 120.300 0.045 0.000 2.224 749 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 749 Y C 1.992 177.965 175.900 0.122 0.000 1.146 749 Y CA 1.532 59.678 58.100 0.076 0.000 1.182 749 Y CB -0.198 38.286 38.460 0.040 0.000 0.983 749 Y HN 0.062 nan 8.280 nan 0.000 0.524 750 I N 0.043 120.624 120.570 0.018 0.000 2.179 750 I HA -0.355 3.815 4.170 0.000 0.000 0.242 750 I C 2.613 178.683 176.117 -0.078 0.000 1.088 750 I CA 1.920 63.170 61.300 -0.084 0.000 1.357 750 I CB -0.457 37.542 38.000 -0.001 0.000 1.051 750 I HN 0.286 nan 8.210 nan 0.000 0.409 751 Q N 0.143 119.938 119.800 -0.007 0.000 2.084 751 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 751 Q C 2.313 178.304 176.000 -0.014 0.000 0.978 751 Q CA 1.859 57.657 55.803 -0.010 0.000 0.844 751 Q CB -0.277 28.473 28.738 0.020 0.000 0.898 751 Q HN 0.536 nan 8.270 nan 0.000 0.426 752 Y N 0.274 120.515 120.300 -0.098 0.000 2.097 752 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 752 Y C 1.997 177.802 175.900 -0.159 0.000 1.152 752 Y CA 1.912 59.954 58.100 -0.098 0.000 1.136 752 Y CB -0.096 38.334 38.460 -0.050 0.000 0.975 752 Y HN 0.167 nan 8.280 nan 0.000 0.498 753 M N 0.077 119.532 119.600 -0.241 0.000 2.175 753 M HA -0.173 4.307 4.480 0.000 0.000 0.264 753 M C 2.351 178.497 176.300 -0.257 0.000 1.063 753 M CA 1.697 56.796 55.300 -0.335 0.000 1.119 753 M CB -1.232 31.111 32.600 -0.428 0.000 1.377 753 M HN 0.337 nan 8.290 nan 0.000 0.415 754 R N 0.399 120.786 120.500 -0.190 0.000 2.081 754 R HA -0.132 4.208 4.340 0.000 0.000 0.235 754 R C 2.276 178.503 176.300 -0.121 0.000 1.131 754 R CA 1.540 57.565 56.100 -0.126 0.000 0.960 754 R CB -0.008 30.234 30.300 -0.097 0.000 0.856 754 R HN 0.311 nan 8.270 nan 0.000 0.436 755 R N 0.156 120.556 120.500 -0.167 0.000 2.090 755 R HA -0.086 4.254 4.340 0.000 0.000 0.228 755 R C 2.403 178.591 176.300 -0.186 0.000 1.110 755 R CA 1.342 57.358 56.100 -0.138 0.000 0.973 755 R CB -0.211 29.996 30.300 -0.156 0.000 0.869 755 R HN 0.196 nan 8.270 nan 0.000 0.440 756 K N 0.763 120.931 120.400 -0.387 0.000 2.026 756 K HA -0.139 4.181 4.320 0.000 0.000 0.208 756 K C 1.635 177.960 176.600 -0.458 0.000 1.048 756 K CA 1.506 57.491 56.287 -0.503 0.000 0.929 756 K CB 0.032 32.142 32.500 -0.651 0.000 0.713 756 K HN 0.080 nan 8.250 nan 0.000 0.439 757 N N 0.180 118.719 118.700 -0.269 0.000 2.244 757 N HA -0.168 4.572 4.740 0.000 0.000 0.183 757 N C 1.655 177.143 175.510 -0.038 0.000 1.016 757 N CA 1.118 54.103 53.050 -0.108 0.000 0.866 757 N CB -0.473 37.999 38.487 -0.025 0.000 0.980 757 N HN 0.392 nan 8.380 nan 0.000 0.430 758 H N 0.681 119.677 119.070 -0.124 0.000 2.290 758 H HA -0.039 4.517 4.556 0.000 0.000 0.298 758 H C 1.642 176.930 175.328 -0.067 0.000 1.087 758 H CA 2.338 58.337 56.048 -0.081 0.000 1.291 758 H CB -0.404 29.304 29.762 -0.091 0.000 1.369 758 H HN 0.014 nan 8.280 nan 0.000 0.492 759 T N -0.347 114.094 114.554 -0.188 0.000 2.746 759 T HA -0.153 4.197 4.350 0.000 0.000 0.267 759 T C 1.675 176.315 174.700 -0.099 0.000 1.039 759 T CA 1.621 63.600 62.100 -0.202 0.000 1.142 759 T CB -0.435 68.345 68.868 -0.146 0.000 0.866 759 T HN 0.592 nan 8.240 nan 0.000 0.444 760 H N 0.250 119.254 119.070 -0.110 0.000 2.319 760 H HA -0.123 4.433 4.556 0.000 0.000 0.299 760 H C 2.686 177.958 175.328 -0.093 0.000 1.092 760 H CA 1.352 57.350 56.048 -0.082 0.000 1.302 760 H CB 0.048 29.774 29.762 -0.060 0.000 1.373 760 H HN 0.185 nan 8.280 nan 0.000 0.497 761 Q N 0.811 120.627 119.800 0.026 0.000 2.135 761 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 761 Q C 2.297 178.250 176.000 -0.080 0.000 0.981 761 Q CA 1.769 57.551 55.803 -0.035 0.000 0.856 761 Q CB -0.068 28.640 28.738 -0.050 0.000 0.902 761 Q HN 0.313 nan 8.270 nan 0.000 0.425 762 Q N 0.130 119.838 119.800 -0.152 0.000 2.119 762 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 762 Q C 1.151 177.107 176.000 -0.073 0.000 0.972 762 Q CA 2.017 57.736 55.803 -0.140 0.000 0.847 762 Q CB -0.296 28.314 28.738 -0.212 0.000 0.903 762 Q HN 0.456 nan 8.270 nan 0.000 0.433 763 D N -0.270 120.101 120.400 -0.047 0.000 2.144 763 D HA -0.105 4.535 4.640 0.000 0.000 0.200 763 D C 1.814 178.099 176.300 -0.025 0.000 0.978 763 D CA 1.018 55.004 54.000 -0.022 0.000 0.833 763 D CB -0.049 40.755 40.800 0.007 0.000 0.961 763 D HN 0.371 nan 8.370 nan 0.000 0.470 764 I N 1.124 121.678 120.570 -0.027 0.000 2.286 764 I HA -0.208 3.962 4.170 0.000 0.000 0.245 764 I C 1.703 177.803 176.117 -0.028 0.000 1.104 764 I CA 0.939 62.221 61.300 -0.030 0.000 1.397 764 I CB -0.037 37.945 38.000 -0.031 0.000 1.072 764 I HN -0.152 nan 8.210 nan 0.000 0.417 765 D N 0.589 120.970 120.400 -0.031 0.000 2.178 765 D HA -0.210 4.430 4.640 0.000 0.000 0.201 765 D C 1.787 178.073 176.300 -0.024 0.000 0.980 765 D CA 1.086 55.070 54.000 -0.027 0.000 0.842 765 D CB -0.395 40.385 40.800 -0.032 0.000 0.948 765 D HN 0.308 nan 8.370 nan 0.000 0.472 766 D N 0.468 120.853 120.400 -0.026 0.000 2.104 766 D HA -0.104 4.536 4.640 0.000 0.000 0.194 766 D C 2.325 178.614 176.300 -0.017 0.000 0.994 766 D CA 0.539 54.526 54.000 -0.021 0.000 0.830 766 D CB 0.016 40.803 40.800 -0.022 0.000 0.959 766 D HN 0.190 nan 8.370 nan 0.000 0.452 767 L N 0.446 121.658 121.223 -0.019 0.000 2.046 767 L HA -0.149 4.191 4.340 0.000 0.000 0.208 767 L C 2.659 179.520 176.870 -0.015 0.000 1.077 767 L CA 1.048 55.878 54.840 -0.017 0.000 0.747 767 L CB -0.259 41.789 42.059 -0.020 0.000 0.896 767 L HN -0.055 nan 8.230 nan 0.000 0.432 768 K N -0.169 120.222 120.400 -0.016 0.000 2.097 768 K HA -0.164 4.156 4.320 0.000 0.000 0.206 768 K C 2.254 178.847 176.600 -0.012 0.000 1.049 768 K CA 1.258 57.536 56.287 -0.014 0.000 0.933 768 K CB -0.119 32.372 32.500 -0.014 0.000 0.717 768 K HN 0.258 nan 8.250 nan 0.000 0.442 769 R N 0.640 121.133 120.500 -0.012 0.000 2.148 769 R HA -0.064 4.276 4.340 0.000 0.000 0.223 769 R C 2.274 178.569 176.300 -0.009 0.000 1.088 769 R CA 0.984 57.078 56.100 -0.010 0.000 0.985 769 R CB 0.048 30.342 30.300 -0.010 0.000 0.880 769 R HN 0.292 nan 8.270 nan 0.000 0.451 770 Q N -0.036 119.758 119.800 -0.010 0.000 2.083 770 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 770 Q C 1.599 177.595 176.000 -0.008 0.000 0.969 770 Q CA 0.954 56.752 55.803 -0.008 0.000 0.838 770 Q CB 0.084 28.816 28.738 -0.009 0.000 0.900 770 Q HN 0.273 nan 8.270 nan 0.000 0.436 771 N N 0.616 119.311 118.700 -0.009 0.000 2.244 771 N HA -0.102 4.638 4.740 0.000 0.000 0.183 771 N C 1.543 177.049 175.510 -0.007 0.000 1.016 771 N CA 1.202 54.247 53.050 -0.008 0.000 0.866 771 N CB -0.197 38.284 38.487 -0.009 0.000 0.980 771 N HN 0.210 nan 8.380 nan 0.000 0.430 772 A N 1.002 123.818 122.820 -0.007 0.000 1.930 772 A HA -0.019 4.301 4.320 0.000 0.000 0.217 772 A C 2.310 179.890 177.584 -0.005 0.000 1.175 772 A CA 0.822 52.855 52.037 -0.006 0.000 0.627 772 A CB -0.511 18.485 19.000 -0.006 0.000 0.815 772 A HN 0.197 nan 8.150 nan 0.000 0.443 773 L N -1.287 119.932 121.223 -0.005 0.000 2.131 773 L HA -0.074 4.266 4.340 0.000 0.000 0.206 773 L C 2.343 179.210 176.870 -0.004 0.000 1.087 773 L CA 0.331 55.168 54.840 -0.005 0.000 0.767 773 L CB -0.493 41.563 42.059 -0.005 0.000 0.917 773 L HN 0.259 nan 8.230 nan 0.000 0.441 774 L N 0.243 121.463 121.223 -0.005 0.000 2.083 774 L HA -0.197 4.143 4.340 0.000 0.000 0.209 774 L C 2.451 179.319 176.870 -0.004 0.000 1.083 774 L CA 1.721 56.558 54.840 -0.005 0.000 0.752 774 L CB -0.693 41.362 42.059 -0.005 0.000 0.899 774 L HN 0.267 nan 8.230 nan 0.000 0.433 775 E N -1.464 118.733 120.200 -0.005 0.000 2.208 775 E HA -0.244 4.106 4.350 0.000 0.000 0.193 775 E C 2.012 178.609 176.600 -0.004 0.000 0.988 775 E CA 0.694 57.091 56.400 -0.004 0.000 0.828 775 E CB -0.002 29.695 29.700 -0.005 0.000 0.763 775 E HN 0.563 nan 8.360 nan 0.000 0.478 776 Q N 1.004 120.802 119.800 -0.004 0.000 2.079 776 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 776 Q C 2.036 178.035 176.000 -0.003 0.000 0.974 776 Q CA 1.293 57.094 55.803 -0.003 0.000 0.840 776 Q CB 0.173 28.909 28.738 -0.003 0.000 0.898 776 Q HN 0.287 nan 8.270 nan 0.000 0.430 777 Q N -0.535 119.263 119.800 -0.003 0.000 2.079 777 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 777 Q C 2.219 178.217 176.000 -0.003 0.000 0.974 777 Q CA 1.670 57.471 55.803 -0.003 0.000 0.840 777 Q CB 0.053 28.790 28.738 -0.003 0.000 0.898 777 Q HN 0.251 nan 8.270 nan 0.000 0.430 778 V N 1.008 120.920 119.914 -0.003 0.000 2.255 778 V HA -0.294 3.826 4.120 0.000 0.000 0.247 778 V C 2.115 178.208 176.094 -0.003 0.000 1.051 778 V CA 2.015 64.313 62.300 -0.003 0.000 1.018 778 V CB -0.526 31.295 31.823 -0.003 0.000 0.641 778 V HN 0.274 nan 8.190 nan 0.000 0.445 779 R N 0.263 120.762 120.500 -0.003 0.000 2.211 779 R HA -0.058 4.282 4.340 0.000 0.000 0.240 779 R C 1.093 177.391 176.300 -0.002 0.000 1.144 779 R CA 1.196 57.294 56.100 -0.002 0.000 0.992 779 R CB -0.294 30.005 30.300 -0.003 0.000 0.869 779 R HN 0.516 nan 8.270 nan 0.000 0.462 780 A N 0.675 123.493 122.820 -0.002 0.000 3.064 780 A HA 0.306 4.627 4.320 0.000 0.000 0.339 780 A C -0.586 176.997 177.584 -0.002 0.000 1.078 780 A CA -0.748 51.288 52.037 -0.002 0.000 0.869 780 A CB 0.094 19.093 19.000 -0.002 0.000 1.067 780 A HN -0.005 nan 8.150 nan 0.000 0.480 781 L N 0.060 121.282 121.223 -0.002 0.000 2.517 781 L HA 0.073 4.413 4.340 0.000 0.000 0.294 781 L C 1.935 178.804 176.870 -0.002 0.000 1.264 781 L CA 1.508 56.347 54.840 -0.002 0.000 0.839 781 L CB 0.143 42.202 42.059 -0.002 0.000 1.098 781 L HN 0.551 nan 8.230 nan 0.000 0.525 782 G N 0.024 108.823 108.800 -0.002 0.000 2.408 782 G HA2 0.271 4.231 3.960 0.000 0.000 0.217 782 G HA3 0.271 4.231 3.960 0.000 0.000 0.217 782 G C 0.817 175.716 174.900 -0.001 0.000 1.150 782 G CA 0.596 45.695 45.100 -0.001 0.000 0.776 782 G HN 1.194 nan 8.290 nan 0.000 0.542 783 G N -1.797 107.002 108.800 -0.001 0.000 2.334 783 G HA2 -0.022 3.938 3.960 0.000 0.000 0.222 783 G HA3 -0.022 3.938 3.960 0.000 0.000 0.222 783 G C 0.220 175.119 174.900 -0.001 0.000 1.077 783 G CA -0.070 45.029 45.100 -0.001 0.000 0.861 783 G HN 0.624 nan 8.290 nan 0.000 0.508 784 C N 0.000 119.299 119.300 -0.001 0.000 0.000 784 C HA 0.000 4.460 4.460 0.000 0.000 0.000 784 C CA 0.000 59.017 59.018 -0.001 0.000 0.000 784 C CB 0.000 27.739 27.740 -0.001 0.000 0.000 784 C HN 0.000 nan 8.230 nan 0.000 0.000