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 1m8v_1_N DATA FIRST_RESID 703 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 703 E HA 0.000 nan 4.350 nan 0.000 0.000 703 E C 0.000 176.593 176.600 -0.011 0.000 0.000 703 E CA 0.000 56.396 56.400 -0.007 0.000 0.000 703 E CB 0.000 29.697 29.700 -0.006 0.000 0.000 704 R N 1.755 122.246 120.500 -0.014 0.000 2.679 704 R HA 0.238 4.578 4.340 -0.001 0.000 0.269 704 R C -1.847 174.436 176.300 -0.028 0.000 1.076 704 R CA -1.389 54.700 56.100 -0.019 0.000 1.160 704 R CB 0.259 30.547 30.300 -0.019 0.000 1.054 704 R HN -0.083 nan 8.270 nan 0.000 0.507 705 P HA -0.216 nan 4.420 nan 0.000 0.217 705 P C 1.023 178.277 177.300 -0.076 0.000 1.162 705 P CA 1.536 64.608 63.100 -0.048 0.000 0.901 705 P CB 0.118 31.793 31.700 -0.041 0.000 0.793 706 L N -1.284 119.895 121.223 -0.073 0.000 2.291 706 L HA -0.109 4.230 4.340 -0.001 0.000 0.214 706 L C 1.871 178.703 176.870 -0.063 0.000 1.120 706 L CA 1.108 55.883 54.840 -0.109 0.000 0.799 706 L CB -0.801 41.223 42.059 -0.058 0.000 0.925 706 L HN 0.003 nan 8.230 nan 0.000 0.446 707 D N 0.037 120.420 120.400 -0.027 0.000 2.097 707 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 707 D C 2.323 178.635 176.300 0.021 0.000 0.989 707 D CA 1.180 55.186 54.000 0.009 0.000 0.827 707 D CB -0.197 40.603 40.800 -0.000 0.000 0.966 707 D HN 0.098 nan 8.370 nan 0.000 0.456 708 V N 1.580 121.484 119.914 -0.017 0.000 2.287 708 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 708 V C 2.590 178.655 176.094 -0.049 0.000 1.053 708 V CA 1.193 63.479 62.300 -0.023 0.000 1.027 708 V CB -0.441 31.363 31.823 -0.032 0.000 0.646 708 V HN 0.180 nan 8.190 nan 0.000 0.447 709 I N -0.314 120.185 120.570 -0.120 0.000 2.179 709 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 709 I C 2.541 178.541 176.117 -0.196 0.000 1.088 709 I CA 2.234 63.395 61.300 -0.232 0.000 1.357 709 I CB -0.555 37.163 38.000 -0.471 0.000 1.051 709 I HN 0.394 nan 8.210 nan 0.000 0.409 710 H N 1.444 120.397 119.070 -0.194 0.000 2.423 710 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 710 H C 2.164 177.530 175.328 0.063 0.000 1.075 710 H CA 1.278 57.360 56.048 0.057 0.000 1.342 710 H CB 0.089 29.917 29.762 0.111 0.000 1.395 710 H HN 0.211 nan 8.280 nan 0.000 0.530 711 R N -0.577 119.981 120.500 0.096 0.000 2.320 711 R HA 0.160 4.499 4.340 -0.001 0.000 0.211 711 R C 0.422 176.720 176.300 -0.004 0.000 0.931 711 R CA 0.707 56.841 56.100 0.057 0.000 1.071 711 R CB 0.283 30.636 30.300 0.088 0.000 1.025 711 R HN 0.063 nan 8.270 nan 0.000 0.495 712 S N 0.403 116.086 115.700 -0.030 0.000 2.539 712 S HA 0.254 4.724 4.470 -0.001 0.000 0.221 712 S C 0.383 174.967 174.600 -0.027 0.000 0.987 712 S CA -0.539 57.646 58.200 -0.025 0.000 0.929 712 S CB 0.227 63.410 63.200 -0.028 0.000 0.832 712 S HN 0.222 nan 8.310 nan 0.000 0.492 713 L N 3.060 124.251 121.223 -0.054 0.000 2.540 713 L HA 0.002 4.342 4.340 -0.001 0.000 0.276 713 L C 0.321 177.171 176.870 -0.033 0.000 1.212 713 L CA 0.456 55.268 54.840 -0.045 0.000 0.893 713 L CB 0.070 42.059 42.059 -0.117 0.000 1.138 713 L HN 0.290 nan 8.230 nan 0.000 0.491 714 D N 0.678 121.070 120.400 -0.014 0.000 3.006 714 D HA -0.160 4.480 4.640 -0.001 0.000 0.205 714 D C 0.038 176.337 176.300 -0.001 0.000 1.075 714 D CA 1.128 55.123 54.000 -0.007 0.000 1.000 714 D CB -0.593 40.200 40.800 -0.012 0.000 1.097 714 D HN 0.567 nan 8.370 nan 0.000 0.426 715 K N 0.328 120.729 120.400 0.001 0.000 2.238 715 K HA 0.391 4.711 4.320 -0.001 0.000 0.239 715 K C -0.482 176.126 176.600 0.013 0.000 0.987 715 K CA -0.814 55.476 56.287 0.006 0.000 0.857 715 K CB 1.301 33.802 32.500 0.002 0.000 1.154 715 K HN -0.200 nan 8.250 nan 0.000 0.439 716 D N 1.764 122.174 120.400 0.017 0.000 2.308 716 D HA 0.213 4.853 4.640 -0.001 0.000 0.251 716 D C -0.557 175.759 176.300 0.026 0.000 1.127 716 D CA -0.135 53.880 54.000 0.025 0.000 0.876 716 D CB 1.279 42.096 40.800 0.028 0.000 1.176 716 D HN 0.277 nan 8.370 nan 0.000 0.446 717 V N -0.069 119.865 119.914 0.034 0.000 3.074 717 V HA 0.672 4.791 4.120 -0.001 0.000 0.314 717 V C -0.952 175.174 176.094 0.052 0.000 1.117 717 V CA -1.167 61.153 62.300 0.033 0.000 1.014 717 V CB 1.997 33.834 31.823 0.023 0.000 1.057 717 V HN 0.286 nan 8.190 nan 0.000 0.438 718 L N 2.945 124.197 121.223 0.050 0.000 2.298 718 L HA 0.762 5.101 4.340 -0.001 0.000 0.284 718 L C -0.671 176.242 176.870 0.073 0.000 1.013 718 L CA -0.140 54.740 54.840 0.067 0.000 0.824 718 L CB 1.475 43.564 42.059 0.050 0.000 1.221 718 L HN 0.619 nan 8.230 nan 0.000 0.418 719 V N 7.174 127.157 119.914 0.116 0.000 2.311 719 V HA 0.384 4.504 4.120 -0.001 0.000 0.275 719 V C 0.303 176.474 176.094 0.129 0.000 1.022 719 V CA -0.331 62.038 62.300 0.116 0.000 0.830 719 V CB 1.000 32.906 31.823 0.138 0.000 1.012 719 V HN 0.618 nan 8.190 nan 0.000 0.452 720 I N 6.371 126.981 120.570 0.067 0.000 2.301 720 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 720 I C 0.108 176.226 176.117 0.001 0.000 1.046 720 I CA -0.084 61.239 61.300 0.037 0.000 1.282 720 I CB 0.748 38.757 38.000 0.015 0.000 1.409 720 I HN 0.379 nan 8.210 nan 0.000 0.484 721 L N 6.610 127.807 121.223 -0.044 0.000 2.456 721 L HA 0.261 4.601 4.340 -0.001 0.000 0.257 721 L C 1.571 178.345 176.870 -0.160 0.000 1.162 721 L CA -0.604 54.158 54.840 -0.129 0.000 0.808 721 L CB 0.813 42.699 42.059 -0.289 0.000 1.136 721 L HN 0.640 nan 8.230 nan 0.000 0.466 722 K N -0.165 120.149 120.400 -0.143 0.000 2.167 722 K HA -0.049 4.270 4.320 -0.001 0.000 0.203 722 K C 1.610 178.120 176.600 -0.149 0.000 1.052 722 K CA 0.400 56.619 56.287 -0.113 0.000 0.956 722 K CB -0.016 32.439 32.500 -0.075 0.000 0.735 722 K HN 0.288 nan 8.250 nan 0.000 0.451 723 K N 0.504 120.762 120.400 -0.237 0.000 2.074 723 K HA -0.129 4.190 4.320 -0.001 0.000 0.209 723 K C 1.696 178.174 176.600 -0.203 0.000 1.048 723 K CA 1.998 58.141 56.287 -0.240 0.000 0.926 723 K CB -0.216 32.063 32.500 -0.368 0.000 0.713 723 K HN 0.631 nan 8.250 nan 0.000 0.444 724 G N -0.933 107.694 108.800 -0.289 0.000 3.465 724 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.219 724 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.219 724 G C 0.384 175.267 174.900 -0.030 0.000 0.984 724 G CA 0.093 45.132 45.100 -0.102 0.000 0.864 724 G HN 0.236 nan 8.290 nan 0.000 0.485 725 F N 1.402 121.341 119.950 -0.019 0.000 2.476 725 F HA 0.930 5.456 4.527 -0.001 0.000 0.358 725 F C 0.142 175.917 175.800 -0.041 0.000 1.091 725 F CA -0.932 57.036 58.000 -0.055 0.000 1.131 725 F CB 0.431 39.361 39.000 -0.116 0.000 1.653 725 F HN 0.249 nan 8.300 nan 0.000 0.518 726 E N -0.549 119.811 120.200 0.266 0.000 2.375 726 E HA 0.461 4.811 4.350 -0.001 0.000 0.280 726 E C -2.204 174.453 176.600 0.095 0.000 0.972 726 E CA -0.742 55.761 56.400 0.172 0.000 0.782 726 E CB 2.164 31.928 29.700 0.107 0.000 1.229 726 E HN 0.444 nan 8.360 nan 0.000 0.439 727 F N 0.699 120.745 119.950 0.160 0.000 2.480 727 F HA 0.565 5.092 4.527 -0.000 0.000 0.329 727 F C 0.381 176.234 175.800 0.088 0.000 1.091 727 F CA -0.766 57.314 58.000 0.133 0.000 0.972 727 F CB 2.213 41.286 39.000 0.123 0.000 1.150 727 F HN 0.286 nan 8.300 nan 0.000 0.467 728 R N 1.143 121.809 120.500 0.277 0.000 2.670 728 R HA 0.836 5.176 4.340 -0.001 0.000 0.289 728 R C -0.682 175.715 176.300 0.162 0.000 0.965 728 R CA -0.575 55.626 56.100 0.169 0.000 0.899 728 R CB 1.966 32.331 30.300 0.109 0.000 1.173 728 R HN 0.915 nan 8.270 nan 0.000 0.456 729 G N 2.024 110.891 108.800 0.112 0.000 2.315 729 G HA2 0.107 4.067 3.960 -0.001 0.000 0.294 729 G HA3 0.107 4.067 3.960 -0.001 0.000 0.294 729 G C -1.851 173.085 174.900 0.060 0.000 1.300 729 G CA -0.957 44.198 45.100 0.090 0.000 0.843 729 G HN 0.511 nan 8.290 nan 0.000 0.527 730 R N -0.038 120.491 120.500 0.047 0.000 2.265 730 R HA 0.438 4.777 4.340 -0.001 0.000 0.314 730 R C -0.432 175.884 176.300 0.026 0.000 1.053 730 R CA -0.713 55.406 56.100 0.032 0.000 0.931 730 R CB 0.865 31.181 30.300 0.026 0.000 1.024 730 R HN 0.463 nan 8.270 nan 0.000 0.457 731 L N 7.886 129.122 121.223 0.023 0.000 2.485 731 L HA 0.139 4.478 4.340 -0.001 0.000 0.279 731 L C 0.476 177.360 176.870 0.024 0.000 1.124 731 L CA 0.595 55.451 54.840 0.027 0.000 0.888 731 L CB 0.357 42.433 42.059 0.028 0.000 1.217 731 L HN 0.718 nan 8.230 nan 0.000 0.464 732 I N 2.350 122.931 120.570 0.019 0.000 3.877 732 I HA 0.730 4.900 4.170 -0.001 0.000 0.332 732 I C 0.435 176.550 176.117 -0.002 0.000 1.525 732 I CA -0.023 61.280 61.300 0.005 0.000 1.146 732 I CB -0.271 37.728 38.000 -0.002 0.000 1.137 732 I HN 0.642 nan 8.210 nan 0.000 0.424 733 G N 1.366 110.185 108.800 0.032 0.000 2.347 733 G HA2 0.392 4.351 3.960 -0.001 0.000 0.303 733 G HA3 0.392 4.351 3.960 -0.001 0.000 0.303 733 G C -1.652 173.308 174.900 0.101 0.000 1.481 733 G CA -0.232 44.864 45.100 -0.007 0.000 0.914 733 G HN 0.527 nan 8.290 nan 0.000 0.638 734 Y N -1.146 119.147 120.300 -0.010 0.000 2.925 734 Y HA 0.786 5.336 4.550 -0.001 0.000 0.349 734 Y C -1.451 174.453 175.900 0.007 0.000 1.342 734 Y CA -0.629 57.470 58.100 -0.001 0.000 1.093 734 Y CB 0.768 39.229 38.460 0.002 0.000 1.571 734 Y HN 1.110 nan 8.280 nan 0.000 0.438 735 D N -0.262 120.310 120.400 0.287 0.000 2.677 735 D HA 0.319 4.959 4.640 -0.001 0.000 0.298 735 D C 0.248 176.667 176.300 0.198 0.000 1.250 735 D CA -0.270 53.812 54.000 0.138 0.000 0.888 735 D CB 0.537 41.358 40.800 0.035 0.000 1.397 735 D HN 0.760 nan 8.370 nan 0.000 0.461 736 I N -1.980 118.586 120.570 -0.006 0.000 2.850 736 I HA -0.036 4.133 4.170 -0.001 0.000 0.266 736 I C 1.188 177.234 176.117 -0.119 0.000 1.257 736 I CA 1.058 62.311 61.300 -0.078 0.000 1.465 736 I CB -1.102 36.799 38.000 -0.165 0.000 1.091 736 I HN 0.340 nan 8.210 nan 0.000 0.467 737 H N 1.315 120.422 119.070 0.061 0.000 2.539 737 H HA 0.343 4.899 4.556 -0.001 0.000 0.267 737 H C 1.220 176.567 175.328 0.032 0.000 0.982 737 H CA 0.253 56.322 56.048 0.034 0.000 1.146 737 H CB 0.298 30.074 29.762 0.023 0.000 1.382 737 H HN 0.317 nan 8.280 nan 0.000 0.577 738 L N 0.692 121.998 121.223 0.138 0.000 4.140 738 L HA -0.222 4.117 4.340 -0.001 0.000 0.406 738 L C -0.374 176.552 176.870 0.093 0.000 1.175 738 L CA -0.008 54.885 54.840 0.089 0.000 0.939 738 L CB -1.276 40.808 42.059 0.041 0.000 2.105 738 L HN 0.295 nan 8.230 nan 0.000 0.803 739 N N 0.498 119.275 118.700 0.129 0.000 2.467 739 N HA 0.601 5.341 4.740 -0.001 0.000 0.262 739 N C 0.134 175.700 175.510 0.093 0.000 1.234 739 N CA 0.364 53.464 53.050 0.082 0.000 0.952 739 N CB 1.728 40.264 38.487 0.081 0.000 1.158 739 N HN 0.196 nan 8.380 nan 0.000 0.463 740 V N -2.327 117.613 119.914 0.043 0.000 3.159 740 V HA 0.723 4.843 4.120 -0.001 0.000 0.308 740 V C -0.691 175.403 176.094 -0.000 0.000 1.190 740 V CA -0.879 61.455 62.300 0.057 0.000 1.037 740 V CB 1.925 33.771 31.823 0.038 0.000 1.060 740 V HN 0.222 nan 8.190 nan 0.000 0.437 741 V N 3.071 122.992 119.914 0.011 0.000 2.531 741 V HA 0.612 4.732 4.120 -0.001 0.000 0.301 741 V C -0.408 175.676 176.094 -0.017 0.000 1.034 741 V CA -0.358 61.928 62.300 -0.024 0.000 0.865 741 V CB 1.422 33.234 31.823 -0.018 0.000 0.995 741 V HN 0.834 nan 8.190 nan 0.000 0.424 742 L N 3.545 124.744 121.223 -0.040 0.000 2.354 742 L HA 0.966 5.305 4.340 -0.001 0.000 0.269 742 L C 0.076 176.949 176.870 0.005 0.000 1.005 742 L CA -0.710 54.123 54.840 -0.011 0.000 0.819 742 L CB 2.123 44.174 42.059 -0.013 0.000 1.311 742 L HN 0.727 nan 8.230 nan 0.000 0.423 743 A N 0.334 123.170 122.820 0.026 0.000 2.356 743 A HA 0.647 4.967 4.320 -0.001 0.000 0.323 743 A C -0.842 176.777 177.584 0.058 0.000 1.119 743 A CA -0.444 51.616 52.037 0.037 0.000 0.790 743 A CB 0.877 19.893 19.000 0.026 0.000 1.273 743 A HN 0.847 nan 8.150 nan 0.000 0.452 744 D N -0.724 119.717 120.400 0.068 0.000 2.803 744 D HA -0.111 4.529 4.640 -0.001 0.000 0.233 744 D C 0.183 176.545 176.300 0.103 0.000 1.182 744 D CA 1.583 55.627 54.000 0.073 0.000 0.726 744 D CB -1.439 39.391 40.800 0.050 0.000 0.987 744 D HN 1.042 nan 8.370 nan 0.000 0.412 745 A N 0.950 123.865 122.820 0.158 0.000 2.295 745 A HA 0.641 4.960 4.320 -0.001 0.000 0.318 745 A C 0.306 178.061 177.584 0.285 0.000 1.134 745 A CA -0.550 51.627 52.037 0.233 0.000 0.827 745 A CB 1.227 20.385 19.000 0.263 0.000 1.136 745 A HN 0.155 nan 8.150 nan 0.000 0.493 746 E N 1.694 122.068 120.200 0.290 0.000 2.244 746 E HA 0.306 4.656 4.350 -0.001 0.000 0.260 746 E C -1.052 175.649 176.600 0.167 0.000 0.884 746 E CA -0.390 56.126 56.400 0.194 0.000 0.777 746 E CB 2.002 31.755 29.700 0.089 0.000 1.197 746 E HN 0.735 nan 8.360 nan 0.000 0.416 747 M N 4.690 124.317 119.600 0.045 0.000 2.188 747 M HA 0.313 4.793 4.480 -0.001 0.000 0.354 747 M C -1.243 174.898 176.300 -0.264 0.000 1.342 747 M CA 0.068 55.121 55.300 -0.411 0.000 1.117 747 M CB 0.318 32.638 32.600 -0.467 0.000 1.670 747 M HN 0.555 nan 8.290 nan 0.000 0.466 748 I N 4.586 125.012 120.570 -0.241 0.000 2.406 748 I HA 0.283 4.453 4.170 -0.001 0.000 0.290 748 I C -0.827 175.237 176.117 -0.089 0.000 0.999 748 I CA -0.699 60.531 61.300 -0.117 0.000 1.124 748 I CB 2.056 40.035 38.000 -0.036 0.000 1.289 748 I HN 0.638 nan 8.210 nan 0.000 0.441 749 Q N 5.797 125.546 119.800 -0.086 0.000 2.363 749 Q HA 0.228 4.568 4.340 -0.001 0.000 0.265 749 Q C -1.191 174.795 176.000 -0.023 0.000 1.032 749 Q CA -0.276 55.498 55.803 -0.049 0.000 0.746 749 Q CB 0.728 29.410 28.738 -0.094 0.000 1.237 749 Q HN 0.498 nan 8.270 nan 0.000 0.475 750 D N 3.994 124.396 120.400 0.002 0.000 2.927 750 D HA -0.192 4.447 4.640 -0.001 0.000 0.236 750 D C 0.478 176.775 176.300 -0.005 0.000 1.163 750 D CA 1.407 55.408 54.000 0.002 0.000 0.801 750 D CB -0.916 39.884 40.800 0.000 0.000 0.975 750 D HN 1.128 nan 8.370 nan 0.000 0.413 751 G N 0.388 109.186 108.800 -0.003 0.000 2.233 751 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.270 751 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.270 751 G C 0.028 174.921 174.900 -0.013 0.000 1.011 751 G CA 0.797 45.894 45.100 -0.005 0.000 0.762 751 G HN 0.492 nan 8.290 nan 0.000 0.511 752 E N -0.557 119.628 120.200 -0.024 0.000 2.234 752 E HA 0.415 4.765 4.350 -0.001 0.000 0.266 752 E C -0.042 176.529 176.600 -0.049 0.000 0.877 752 E CA -0.848 55.532 56.400 -0.033 0.000 0.758 752 E CB 2.169 31.847 29.700 -0.036 0.000 1.170 752 E HN 0.042 nan 8.360 nan 0.000 0.415 753 V N 3.907 123.794 119.914 -0.044 0.000 2.390 753 V HA -0.042 4.077 4.120 -0.001 0.000 0.260 753 V C 1.566 177.614 176.094 -0.078 0.000 1.043 753 V CA 0.317 62.585 62.300 -0.054 0.000 1.047 753 V CB 0.259 32.060 31.823 -0.037 0.000 1.066 753 V HN 0.601 nan 8.190 nan 0.000 0.481 754 V N 2.680 122.527 119.914 -0.111 0.000 3.174 754 V HA 0.361 4.481 4.120 -0.001 0.000 0.254 754 V C 0.665 176.675 176.094 -0.141 0.000 1.120 754 V CA 0.888 63.112 62.300 -0.126 0.000 1.114 754 V CB -0.152 31.575 31.823 -0.161 0.000 0.756 754 V HN 0.692 nan 8.190 nan 0.000 0.467 755 K N -0.301 120.007 120.400 -0.153 0.000 2.575 755 K HA 0.644 4.964 4.320 -0.001 0.000 0.279 755 K C -1.255 175.202 176.600 -0.239 0.000 0.969 755 K CA -0.716 55.435 56.287 -0.227 0.000 0.868 755 K CB 2.230 34.577 32.500 -0.255 0.000 1.457 755 K HN 0.235 nan 8.250 nan 0.000 0.426 756 R N 1.981 122.239 120.500 -0.403 0.000 2.628 756 R HA 0.417 4.756 4.340 -0.001 0.000 0.288 756 R C -1.541 174.494 176.300 -0.441 0.000 0.980 756 R CA -0.854 55.089 56.100 -0.262 0.000 0.891 756 R CB 1.567 31.795 30.300 -0.121 0.000 1.188 756 R HN 0.486 nan 8.270 nan 0.000 0.450 757 Y N -0.630 119.719 120.300 0.082 0.000 2.373 757 Y HA 0.277 4.827 4.550 -0.000 0.000 0.336 757 Y C 1.207 177.132 175.900 0.042 0.000 0.979 757 Y CA -0.809 57.328 58.100 0.061 0.000 1.080 757 Y CB 2.161 40.664 38.460 0.073 0.000 1.190 757 Y HN 0.857 nan 8.280 nan 0.000 0.446 758 G N 1.948 110.843 108.800 0.157 0.000 2.408 758 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.217 758 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.217 758 G C 0.147 175.100 174.900 0.089 0.000 1.150 758 G CA 0.573 45.730 45.100 0.095 0.000 0.776 758 G HN 0.423 nan 8.290 nan 0.000 0.542 759 K N -0.657 119.801 120.400 0.098 0.000 2.535 759 K HA 0.600 4.919 4.320 -0.001 0.000 0.251 759 K C -2.065 174.541 176.600 0.011 0.000 0.942 759 K CA -0.713 55.601 56.287 0.045 0.000 0.798 759 K CB 1.978 34.492 32.500 0.024 0.000 1.267 759 K HN 0.035 nan 8.250 nan 0.000 0.434 760 I N 3.913 124.442 120.570 -0.068 0.000 2.722 760 I HA 0.403 4.573 4.170 -0.001 0.000 0.295 760 I C -1.573 174.428 176.117 -0.193 0.000 1.161 760 I CA -0.950 60.230 61.300 -0.200 0.000 1.032 760 I CB 2.108 39.864 38.000 -0.406 0.000 1.244 760 I HN 0.351 nan 8.210 nan 0.000 0.421 761 V N 7.863 127.665 119.914 -0.187 0.000 2.384 761 V HA 0.486 4.606 4.120 -0.001 0.000 0.287 761 V C -0.096 175.892 176.094 -0.177 0.000 1.020 761 V CA -0.404 61.812 62.300 -0.140 0.000 0.850 761 V CB 1.666 33.440 31.823 -0.083 0.000 0.987 761 V HN 0.432 nan 8.190 nan 0.000 0.436 762 I N 5.070 125.541 120.570 -0.166 0.000 2.378 762 I HA 0.488 4.657 4.170 -0.001 0.000 0.291 762 I C 0.458 176.531 176.117 -0.073 0.000 0.992 762 I CA -0.686 60.520 61.300 -0.157 0.000 1.154 762 I CB 1.450 39.326 38.000 -0.207 0.000 1.315 762 I HN 0.423 nan 8.210 nan 0.000 0.448 763 R N 4.174 124.642 120.500 -0.054 0.000 2.404 763 R HA 0.079 4.419 4.340 -0.001 0.000 0.315 763 R C 1.359 177.650 176.300 -0.014 0.000 1.032 763 R CA 0.091 56.174 56.100 -0.028 0.000 0.992 763 R CB 0.636 30.916 30.300 -0.034 0.000 0.959 763 R HN 0.975 nan 8.270 nan 0.000 0.428 764 G N 3.256 112.064 108.800 0.013 0.000 2.517 764 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.222 764 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.222 764 G C 1.003 175.909 174.900 0.009 0.000 1.109 764 G CA 1.424 46.537 45.100 0.023 0.000 0.746 764 G HN 0.830 nan 8.290 nan 0.000 0.576 765 D N 0.278 120.677 120.400 -0.002 0.000 2.265 765 D HA -0.120 4.519 4.640 -0.001 0.000 0.208 765 D C 1.818 178.107 176.300 -0.018 0.000 0.977 765 D CA 1.154 55.147 54.000 -0.010 0.000 0.871 765 D CB -0.328 40.458 40.800 -0.023 0.000 0.925 765 D HN 0.283 nan 8.370 nan 0.000 0.485 766 N N -0.007 118.680 118.700 -0.021 0.000 2.412 766 N HA 0.019 4.759 4.740 -0.001 0.000 0.184 766 N C -0.225 175.263 175.510 -0.037 0.000 1.101 766 N CA 0.092 53.122 53.050 -0.032 0.000 0.881 766 N CB 0.793 39.264 38.487 -0.026 0.000 0.969 766 N HN 0.167 nan 8.380 nan 0.000 0.459 767 V N 2.221 122.122 119.914 -0.021 0.000 2.555 767 V HA 0.017 4.137 4.120 -0.001 0.000 0.286 767 V C 1.373 177.455 176.094 -0.020 0.000 1.044 767 V CA -0.084 62.206 62.300 -0.015 0.000 1.026 767 V CB 1.641 33.461 31.823 -0.004 0.000 0.981 767 V HN 0.076 nan 8.190 nan 0.000 0.480 768 L N 4.868 126.077 121.223 -0.022 0.000 2.269 768 L HA 0.726 5.065 4.340 -0.001 0.000 0.200 768 L C 0.712 177.574 176.870 -0.013 0.000 1.069 768 L CA 1.537 56.364 54.840 -0.022 0.000 0.804 768 L CB 0.187 42.228 42.059 -0.030 0.000 0.987 768 L HN 0.781 nan 8.230 nan 0.000 0.468 769 A N -0.810 122.006 122.820 -0.006 0.000 2.597 769 A HA 0.634 4.954 4.320 -0.001 0.000 0.292 769 A C -1.546 176.040 177.584 0.004 0.000 1.057 769 A CA -0.488 51.547 52.037 -0.004 0.000 0.674 769 A CB 0.674 19.672 19.000 -0.004 0.000 1.278 769 A HN 0.043 nan 8.150 nan 0.000 0.416 770 I N 0.717 121.285 120.570 -0.003 0.000 2.545 770 I HA 0.643 4.813 4.170 -0.001 0.000 0.292 770 I C -0.116 176.000 176.117 -0.001 0.000 1.040 770 I CA -0.643 60.658 61.300 0.002 0.000 1.068 770 I CB 2.286 40.278 38.000 -0.013 0.000 1.251 770 I HN 0.528 nan 8.210 nan 0.000 0.424 771 S N 6.133 121.838 115.700 0.008 0.000 2.614 771 S HA 0.594 5.064 4.470 -0.001 0.000 0.288 771 S C -2.693 171.912 174.600 0.009 0.000 1.137 771 S CA -1.326 56.877 58.200 0.006 0.000 0.992 771 S CB 1.851 65.057 63.200 0.011 0.000 1.026 771 S HN 0.205 nan 8.310 nan 0.000 0.486 772 P HA 0.235 nan 4.420 nan 0.000 0.272 772 P C -0.006 177.300 177.300 0.010 0.000 1.230 772 P CA 0.538 63.641 63.100 0.005 0.000 0.788 772 P CB 0.316 32.016 31.700 -0.000 0.000 0.949 773 T N 0.000 114.561 114.554 0.012 0.000 0.000 773 T HA 0.000 4.350 4.350 -0.001 0.000 0.000 773 T CA 0.000 62.108 62.100 0.014 0.000 0.000 773 T CB 0.000 68.874 68.868 0.011 0.000 0.000 773 T HN 0.000 nan 8.240 nan 0.000 0.000