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 1n49_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.321 177.300 0.035 0.000 1.155 1 P CA 0.000 63.127 63.100 0.044 0.000 0.800 1 P CB 0.000 31.734 31.700 0.057 0.000 0.726 2 Q N 2.405 122.223 119.800 0.029 0.000 2.368 2 Q HA 0.375 4.633 4.340 -0.137 0.000 0.263 2 Q C -0.309 175.710 176.000 0.031 0.000 1.009 2 Q CA -0.580 55.242 55.803 0.030 0.000 0.818 2 Q CB 1.812 30.567 28.738 0.027 0.000 1.239 2 Q HN 0.426 nan 8.270 nan 0.000 0.464 3 I N 3.355 123.946 120.570 0.035 0.000 2.312 3 I HA 0.152 4.240 4.170 -0.137 0.000 0.291 3 I C 1.092 177.244 176.117 0.059 0.000 1.031 3 I CA -0.371 60.953 61.300 0.039 0.000 1.293 3 I CB 0.171 38.190 38.000 0.032 0.000 1.403 3 I HN 0.397 nan 8.210 nan 0.000 0.484 4 T N 3.878 118.475 114.554 0.073 0.000 2.868 4 T HA 0.503 4.771 4.350 -0.137 0.000 0.292 4 T C 0.819 175.615 174.700 0.160 0.000 1.028 4 T CA -0.583 61.599 62.100 0.137 0.000 1.059 4 T CB 1.648 70.594 68.868 0.129 0.000 0.991 4 T HN 0.503 nan 8.240 nan 0.000 0.531 5 L N -0.246 121.108 121.223 0.219 0.000 2.857 5 L HA 0.300 4.558 4.340 -0.137 0.000 0.249 5 L C 1.138 178.083 176.870 0.124 0.000 1.172 5 L CA -0.489 54.419 54.840 0.114 0.000 0.980 5 L CB -0.176 41.893 42.059 0.018 0.000 1.299 5 L HN 0.724 nan 8.230 nan 0.000 0.535 6 W N 1.115 122.404 121.300 -0.017 0.000 2.421 6 W HA -0.085 4.492 4.660 -0.138 0.000 0.270 6 W C 1.373 177.883 176.519 -0.014 0.000 1.233 6 W CA 0.643 57.979 57.345 -0.015 0.000 1.226 6 W CB -0.003 29.451 29.460 -0.010 0.000 1.121 6 W HN -0.046 nan 8.180 nan 0.000 0.579 7 K N -0.473 120.042 120.400 0.192 0.000 2.466 7 K HA 0.378 4.616 4.320 -0.137 0.000 0.260 7 K C -0.437 176.199 176.600 0.059 0.000 1.011 7 K CA -1.005 55.344 56.287 0.104 0.000 0.871 7 K CB 0.923 33.481 32.500 0.095 0.000 1.404 7 K HN -0.246 nan 8.250 nan 0.000 0.450 8 R N 2.422 122.943 120.500 0.035 0.000 2.486 8 R HA 0.055 4.313 4.340 -0.137 0.000 0.303 8 R C -1.754 174.558 176.300 0.021 0.000 0.958 8 R CA -0.833 55.278 56.100 0.018 0.000 1.077 8 R CB -0.081 30.225 30.300 0.010 0.000 0.921 8 R HN 0.408 nan 8.270 nan 0.000 0.406 9 P HA 0.026 nan 4.420 nan 0.000 0.230 9 P C -0.664 176.642 177.300 0.011 0.000 1.791 9 P CA 0.190 63.300 63.100 0.017 0.000 1.020 9 P CB 0.087 31.794 31.700 0.012 0.000 1.977 10 L N 2.144 123.374 121.223 0.012 0.000 2.350 10 L HA 0.491 4.749 4.340 -0.137 0.000 0.275 10 L C 0.820 177.696 176.870 0.011 0.000 1.099 10 L CA -0.662 54.182 54.840 0.008 0.000 0.808 10 L CB 1.414 43.477 42.059 0.007 0.000 1.149 10 L HN 0.093 nan 8.230 nan 0.000 0.442 11 V N -1.316 118.604 119.914 0.009 0.000 3.087 11 V HA 0.512 4.550 4.120 -0.137 0.000 0.306 11 V C -0.253 175.847 176.094 0.010 0.000 1.187 11 V CA -0.682 61.626 62.300 0.013 0.000 0.999 11 V CB 1.746 33.581 31.823 0.019 0.000 1.049 11 V HN 0.624 nan 8.190 nan 0.000 0.431 12 T N 4.766 119.327 114.554 0.011 0.000 2.832 12 T HA 0.634 4.902 4.350 -0.137 0.000 0.296 12 T C -0.021 174.685 174.700 0.010 0.000 0.968 12 T CA 0.258 62.362 62.100 0.007 0.000 1.107 12 T CB 0.204 69.075 68.868 0.006 0.000 0.916 12 T HN 0.986 nan 8.240 nan 0.000 0.517 13 I N -0.881 119.691 120.570 0.004 0.000 2.569 13 I HA 0.913 5.001 4.170 -0.137 0.000 0.296 13 I C -0.124 175.992 176.117 -0.002 0.000 1.028 13 I CA -1.451 59.852 61.300 0.005 0.000 1.082 13 I CB 1.719 39.720 38.000 0.001 0.000 1.264 13 I HN 0.524 nan 8.210 nan 0.000 0.429 14 R N 6.168 126.668 120.500 -0.001 0.000 2.343 14 R HA 0.794 5.052 4.340 -0.137 0.000 0.320 14 R C -1.305 174.988 176.300 -0.011 0.000 0.956 14 R CA -0.548 55.548 56.100 -0.007 0.000 0.836 14 R CB 1.356 31.653 30.300 -0.005 0.000 1.151 14 R HN 0.752 nan 8.270 nan 0.000 0.450 15 I N 2.147 122.704 120.570 -0.021 0.000 2.533 15 I HA 0.631 4.719 4.170 -0.137 0.000 0.290 15 I C 1.074 177.167 176.117 -0.040 0.000 1.056 15 I CA 0.603 61.884 61.300 -0.031 0.000 1.057 15 I CB 1.370 39.346 38.000 -0.041 0.000 1.240 15 I HN 1.067 nan 8.210 nan 0.000 0.423 16 G N 5.311 114.087 108.800 -0.040 0.000 2.205 16 G HA2 -0.250 3.628 3.960 -0.137 0.000 0.269 16 G HA3 -0.250 3.628 3.960 -0.137 0.000 0.269 16 G C 1.076 175.959 174.900 -0.029 0.000 0.977 16 G CA 0.802 45.877 45.100 -0.041 0.000 0.652 16 G HN 2.066 nan 8.290 nan 0.000 0.539 17 G N -2.376 106.410 108.800 -0.024 0.000 2.192 17 G HA2 -0.101 3.777 3.960 -0.137 0.000 0.193 17 G HA3 -0.101 3.777 3.960 -0.137 0.000 0.193 17 G C 0.013 174.901 174.900 -0.019 0.000 0.999 17 G CA 0.690 45.779 45.100 -0.018 0.000 0.659 17 G HN 0.902 nan 8.290 nan 0.000 0.503 18 Q N -0.109 119.676 119.800 -0.024 0.000 2.230 18 Q HA 0.702 4.960 4.340 -0.137 0.000 0.253 18 Q C -0.336 175.652 176.000 -0.020 0.000 0.919 18 Q CA -0.498 55.290 55.803 -0.024 0.000 0.908 18 Q CB 1.845 30.563 28.738 -0.033 0.000 1.245 18 Q HN 0.241 nan 8.270 nan 0.000 0.437 19 L N 2.283 123.496 121.223 -0.016 0.000 2.307 19 L HA 0.487 4.745 4.340 -0.137 0.000 0.282 19 L C -0.046 176.815 176.870 -0.014 0.000 1.051 19 L CA 0.246 55.078 54.840 -0.013 0.000 0.804 19 L CB 0.977 43.030 42.059 -0.010 0.000 1.197 19 L HN 0.408 nan 8.230 nan 0.000 0.431 20 K N 2.121 122.514 120.400 -0.012 0.000 2.578 20 K HA 0.350 4.588 4.320 -0.137 0.000 0.269 20 K C -1.329 175.266 176.600 -0.008 0.000 0.941 20 K CA -0.825 55.455 56.287 -0.012 0.000 0.847 20 K CB 2.405 34.894 32.500 -0.017 0.000 1.397 20 K HN 0.482 nan 8.250 nan 0.000 0.422 21 E N 1.027 121.223 120.200 -0.007 0.000 2.249 21 E HA 0.549 4.817 4.350 -0.137 0.000 0.280 21 E C -0.952 175.645 176.600 -0.006 0.000 1.016 21 E CA -0.554 55.843 56.400 -0.004 0.000 0.830 21 E CB 1.670 31.368 29.700 -0.003 0.000 1.081 21 E HN 0.556 nan 8.360 nan 0.000 0.395 22 A N 2.861 125.679 122.820 -0.003 0.000 2.556 22 A HA 0.517 4.755 4.320 -0.137 0.000 0.294 22 A C -1.561 176.021 177.584 -0.003 0.000 1.091 22 A CA -0.721 51.313 52.037 -0.005 0.000 0.704 22 A CB 1.115 20.111 19.000 -0.006 0.000 1.300 22 A HN 0.464 nan 8.150 nan 0.000 0.406 23 L N 1.239 122.458 121.223 -0.006 0.000 2.276 23 L HA 0.435 4.693 4.340 -0.137 0.000 0.286 23 L C -0.416 176.449 176.870 -0.008 0.000 1.061 23 L CA -0.110 54.726 54.840 -0.006 0.000 0.807 23 L CB 0.894 42.947 42.059 -0.010 0.000 1.177 23 L HN 0.601 nan 8.230 nan 0.000 0.429 24 L N 5.328 126.547 121.223 -0.005 0.000 2.433 24 L HA 0.197 4.455 4.340 -0.137 0.000 0.284 24 L C 0.261 177.124 176.870 -0.012 0.000 1.120 24 L CA 0.295 55.130 54.840 -0.008 0.000 0.879 24 L CB -0.335 41.721 42.059 -0.006 0.000 1.232 24 L HN 0.658 nan 8.230 nan 0.000 0.454 25 N N 1.563 120.253 118.700 -0.015 0.000 2.564 25 N HA 0.114 4.772 4.740 -0.137 0.000 0.248 25 N C 0.995 176.493 175.510 -0.021 0.000 0.986 25 N CA -0.294 52.744 53.050 -0.020 0.000 0.921 25 N CB 1.104 39.579 38.487 -0.021 0.000 1.136 25 N HN 0.588 nan 8.380 nan 0.000 0.509 26 T N -0.285 114.256 114.554 -0.023 0.000 3.160 26 T HA 0.070 4.338 4.350 -0.137 0.000 0.257 26 T C 1.413 176.099 174.700 -0.023 0.000 1.147 26 T CA 0.244 62.331 62.100 -0.020 0.000 1.064 26 T CB 0.102 68.958 68.868 -0.020 0.000 0.949 26 T HN 0.420 nan 8.240 nan 0.000 0.526 27 G N 0.329 109.112 108.800 -0.029 0.000 3.189 27 G HA2 0.566 4.444 3.960 -0.137 0.000 0.225 27 G HA3 0.566 4.444 3.960 -0.137 0.000 0.225 27 G C 0.278 175.158 174.900 -0.033 0.000 1.159 27 G CA -0.023 45.058 45.100 -0.033 0.000 0.763 27 G HN 0.787 nan 8.290 nan 0.000 0.549 28 A N -0.020 122.784 122.820 -0.028 0.000 2.343 28 A HA 0.584 4.822 4.320 -0.137 0.000 0.316 28 A C 0.288 177.862 177.584 -0.018 0.000 1.104 28 A CA -0.461 51.560 52.037 -0.027 0.000 0.768 28 A CB 1.346 20.330 19.000 -0.027 0.000 1.213 28 A HN -0.009 nan 8.150 nan 0.000 0.456 29 D N 0.657 121.048 120.400 -0.016 0.000 2.149 29 D HA -0.007 4.551 4.640 -0.137 0.000 0.201 29 D C 0.063 176.363 176.300 0.000 0.000 0.972 29 D CA 1.614 55.611 54.000 -0.005 0.000 0.835 29 D CB 0.319 41.119 40.800 -0.001 0.000 0.966 29 D HN 0.641 nan 8.370 nan 0.000 0.476 30 D N -1.112 119.287 120.400 -0.002 0.000 2.414 30 D HA 0.262 4.820 4.640 -0.137 0.000 0.241 30 D C -0.466 175.835 176.300 0.002 0.000 1.008 30 D CA -0.332 53.671 54.000 0.006 0.000 1.001 30 D CB 1.618 42.426 40.800 0.014 0.000 1.277 30 D HN -0.243 nan 8.370 nan 0.000 0.538 31 T N 0.636 115.196 114.554 0.009 0.000 2.767 31 T HA 0.447 4.716 4.350 -0.137 0.000 0.288 31 T C -0.177 174.527 174.700 0.008 0.000 0.963 31 T CA -0.466 61.637 62.100 0.006 0.000 1.019 31 T CB 0.815 69.688 68.868 0.009 0.000 0.923 31 T HN 0.043 nan 8.240 nan 0.000 0.468 32 V N 5.033 124.946 119.914 -0.001 0.000 2.588 32 V HA 0.589 4.627 4.120 -0.137 0.000 0.304 32 V C -0.800 175.289 176.094 -0.009 0.000 1.042 32 V CA -0.960 61.339 62.300 -0.002 0.000 0.877 32 V CB 1.634 33.452 31.823 -0.009 0.000 0.996 32 V HN 0.575 nan 8.190 nan 0.000 0.425 33 L N 2.548 123.764 121.223 -0.011 0.000 2.341 33 L HA 0.736 4.994 4.340 -0.137 0.000 0.267 33 L C 0.571 177.427 176.870 -0.023 0.000 1.009 33 L CA -0.350 54.478 54.840 -0.020 0.000 0.819 33 L CB 1.633 43.674 42.059 -0.030 0.000 1.323 33 L HN 0.904 nan 8.230 nan 0.000 0.425 34 E N 0.792 120.977 120.200 -0.025 0.000 2.392 34 E HA 0.476 4.744 4.350 -0.137 0.000 0.264 34 E C 0.427 177.007 176.600 -0.033 0.000 1.024 34 E CA 0.147 56.532 56.400 -0.025 0.000 0.903 34 E CB -0.445 29.241 29.700 -0.022 0.000 0.963 34 E HN 0.774 nan 8.360 nan 0.000 0.432 35 E N 0.659 120.838 120.200 -0.034 0.000 2.570 35 E HA 0.363 4.631 4.350 -0.137 0.000 0.274 35 E C 0.733 177.304 176.600 -0.048 0.000 1.073 35 E CA 1.570 57.945 56.400 -0.043 0.000 1.005 35 E CB -0.331 29.345 29.700 -0.039 0.000 1.008 35 E HN 1.544 nan 8.360 nan 0.000 0.460 36 M N -1.822 117.742 119.600 -0.060 0.000 1.855 36 M HA 0.378 4.776 4.480 -0.137 0.000 0.561 36 M C -1.117 175.138 176.300 -0.074 0.000 2.212 36 M CA -0.618 54.644 55.300 -0.064 0.000 0.570 36 M CB 1.025 33.579 32.600 -0.077 0.000 4.266 36 M HN 0.409 nan 8.290 nan 0.000 0.462 37 N N 0.281 118.923 118.700 -0.096 0.000 2.571 37 N HA 0.687 5.345 4.740 -0.137 0.000 0.286 37 N C -2.181 173.239 175.510 -0.151 0.000 1.138 37 N CA -0.424 52.572 53.050 -0.090 0.000 0.859 37 N CB 2.159 40.624 38.487 -0.037 0.000 1.414 37 N HN 0.396 nan 8.380 nan 0.000 0.529 38 L N 3.146 124.208 121.223 -0.270 0.000 2.334 38 L HA 0.697 4.955 4.340 -0.137 0.000 0.273 38 L C -1.926 174.887 176.870 -0.095 0.000 1.013 38 L CA -1.672 52.936 54.840 -0.387 0.000 0.816 38 L CB 1.718 43.144 42.059 -1.056 0.000 1.278 38 L HN 0.323 nan 8.230 nan 0.000 0.431 39 P HA 0.534 nan 4.420 nan 0.000 0.281 39 P C -0.076 177.387 177.300 0.271 0.000 1.264 39 P CA 0.072 63.258 63.100 0.142 0.000 0.824 39 P CB 1.745 33.489 31.700 0.074 0.000 1.092 40 G N -1.327 107.634 108.800 0.268 0.000 2.548 40 G HA2 0.279 4.157 3.960 -0.137 0.000 0.208 40 G HA3 0.279 4.157 3.960 -0.137 0.000 0.208 40 G C -0.457 174.605 174.900 0.270 0.000 1.308 40 G CA -0.144 45.108 45.100 0.253 0.000 0.924 40 G HN 0.742 nan 8.290 nan 0.000 0.540 41 K N -0.394 120.094 120.400 0.147 0.000 2.090 41 K HA 0.852 5.090 4.320 -0.137 0.000 0.249 41 K C 0.138 176.751 176.600 0.021 0.000 0.995 41 K CA 0.509 56.761 56.287 -0.058 0.000 0.914 41 K CB 1.007 33.456 32.500 -0.086 0.000 1.057 41 K HN 2.121 nan 8.250 nan 0.000 0.462 42 W N -2.752 118.434 121.300 -0.191 0.000 3.499 42 W HA 0.590 5.176 4.660 -0.123 0.000 0.288 42 W C -0.720 175.670 176.519 -0.215 0.000 1.258 42 W CA -0.812 56.337 57.345 -0.327 0.000 1.203 42 W CB 0.036 28.984 29.460 -0.853 0.000 1.325 42 W HN 0.934 nan 8.180 nan 0.000 0.564 43 K N 1.880 122.366 120.400 0.144 0.000 2.203 43 K HA 0.797 5.035 4.320 -0.137 0.000 0.251 43 K C -3.035 173.711 176.600 0.244 0.000 0.944 43 K CA -1.621 54.721 56.287 0.091 0.000 0.829 43 K CB 1.099 33.612 32.500 0.022 0.000 1.125 43 K HN 0.244 nan 8.250 nan 0.000 0.430 44 P HA 0.411 nan 4.420 nan 0.000 0.276 44 P C -0.563 176.801 177.300 0.107 0.000 1.230 44 P CA -0.078 63.144 63.100 0.203 0.000 0.776 44 P CB 1.066 32.874 31.700 0.179 0.000 0.888 45 K N 2.371 122.823 120.400 0.087 0.000 2.508 45 K HA 0.743 4.981 4.320 -0.137 0.000 0.260 45 K C -0.972 175.677 176.600 0.082 0.000 0.949 45 K CA -0.656 55.675 56.287 0.074 0.000 0.834 45 K CB 1.474 34.017 32.500 0.072 0.000 1.365 45 K HN 0.359 nan 8.250 nan 0.000 0.437 46 M N 3.347 123.010 119.600 0.104 0.000 2.114 46 M HA 0.498 4.896 4.480 -0.137 0.000 0.332 46 M C -0.236 176.241 176.300 0.296 0.000 1.014 46 M CA -0.941 54.461 55.300 0.170 0.000 0.956 46 M CB 0.417 33.084 32.600 0.112 0.000 1.551 46 M HN 0.792 nan 8.290 nan 0.000 0.427 47 I N -0.131 120.583 120.570 0.240 0.000 2.525 47 I HA 1.054 5.142 4.170 -0.137 0.000 0.301 47 I C 0.012 176.078 176.117 -0.086 0.000 0.992 47 I CA -0.584 60.793 61.300 0.129 0.000 1.162 47 I CB 2.145 40.160 38.000 0.025 0.000 1.332 47 I HN 0.623 nan 8.210 nan 0.000 0.458 48 G N 1.961 110.393 108.800 -0.614 0.000 2.798 48 G HA2 0.846 4.724 3.960 -0.137 0.000 0.286 48 G HA3 0.846 4.724 3.960 -0.137 0.000 0.286 48 G C -0.844 173.646 174.900 -0.683 0.000 1.389 48 G CA -0.492 43.868 45.100 -1.234 0.000 0.894 48 G HN 1.163 nan 8.290 nan 0.000 0.488 49 G N -1.403 107.071 108.800 -0.543 0.000 2.474 49 G HA2 0.389 4.267 3.960 -0.137 0.000 0.234 49 G HA3 0.389 4.267 3.960 -0.137 0.000 0.234 49 G C -0.984 173.805 174.900 -0.184 0.000 1.204 49 G CA -0.842 44.088 45.100 -0.282 0.000 0.939 49 G HN 0.732 nan 8.290 nan 0.000 0.491 50 I N 2.067 122.569 120.570 -0.113 0.000 2.668 50 I HA 0.305 4.393 4.170 -0.137 0.000 0.285 50 I C 1.593 177.675 176.117 -0.058 0.000 1.168 50 I CA 2.057 63.316 61.300 -0.069 0.000 1.424 50 I CB 0.630 38.599 38.000 -0.052 0.000 1.377 50 I HN 1.458 nan 8.210 nan 0.000 0.560 51 G N 3.665 112.446 108.800 -0.031 0.000 2.213 51 G HA2 -0.039 3.840 3.960 -0.137 0.000 0.236 51 G HA3 -0.039 3.840 3.960 -0.137 0.000 0.236 51 G C 0.490 175.398 174.900 0.013 0.000 0.991 51 G CA -0.177 44.917 45.100 -0.010 0.000 0.629 51 G HN 1.520 nan 8.290 nan 0.000 0.517 52 G N -1.314 107.486 108.800 0.000 0.000 2.297 52 G HA2 0.427 4.305 3.960 -0.137 0.000 0.209 52 G HA3 0.427 4.305 3.960 -0.137 0.000 0.209 52 G C -0.607 174.292 174.900 -0.002 0.000 1.267 52 G CA -0.078 45.085 45.100 0.105 0.000 1.127 52 G HN 1.093 nan 8.290 nan 0.000 0.498 53 F N 0.543 120.493 119.950 -0.001 0.000 2.594 53 F HA 0.877 5.321 4.527 -0.138 0.000 0.335 53 F C 0.896 176.695 175.800 -0.000 0.000 1.058 53 F CA -0.429 57.571 58.000 0.000 0.000 0.981 53 F CB 1.902 40.903 39.000 0.002 0.000 1.289 53 F HN 0.691 nan 8.300 nan 0.000 0.490 54 I N -2.065 118.617 120.570 0.186 0.000 2.865 54 I HA 0.831 4.919 4.170 -0.137 0.000 0.302 54 I C -0.822 175.356 176.117 0.101 0.000 1.140 54 I CA -1.247 60.115 61.300 0.103 0.000 1.021 54 I CB 1.576 39.602 38.000 0.044 0.000 1.233 54 I HN 0.523 nan 8.210 nan 0.000 0.427 55 K N 3.734 124.172 120.400 0.064 0.000 2.205 55 K HA 0.791 5.029 4.320 -0.137 0.000 0.279 55 K C -0.546 176.068 176.600 0.022 0.000 1.027 55 K CA -0.031 56.286 56.287 0.050 0.000 0.932 55 K CB 1.043 33.566 32.500 0.038 0.000 1.032 55 K HN 1.168 nan 8.250 nan 0.000 0.466 56 V N -1.491 118.433 119.914 0.016 0.000 3.114 56 V HA 0.681 4.719 4.120 -0.137 0.000 0.308 56 V C -0.597 175.460 176.094 -0.061 0.000 1.168 56 V CA -1.481 60.806 62.300 -0.022 0.000 1.015 56 V CB 2.006 33.830 31.823 0.002 0.000 1.050 56 V HN 0.839 nan 8.190 nan 0.000 0.433 57 R N 1.729 122.124 120.500 -0.175 0.000 2.297 57 R HA 0.463 4.721 4.340 -0.137 0.000 0.308 57 R C -0.517 175.671 176.300 -0.186 0.000 1.029 57 R CA -0.406 55.468 56.100 -0.376 0.000 0.929 57 R CB 1.538 31.226 30.300 -1.021 0.000 1.046 57 R HN 0.875 nan 8.270 nan 0.000 0.461 58 Q N 3.470 123.225 119.800 -0.076 0.000 2.331 58 Q HA 0.208 4.466 4.340 -0.137 0.000 0.257 58 Q C -1.455 174.547 176.000 0.002 0.000 0.957 58 Q CA -0.417 55.401 55.803 0.024 0.000 0.923 58 Q CB 0.710 29.490 28.738 0.070 0.000 1.212 58 Q HN 0.493 nan 8.270 nan 0.000 0.443 59 Y N 1.943 122.303 120.300 0.100 0.000 2.409 59 Y HA 0.376 4.922 4.550 -0.006 0.000 0.339 59 Y C 0.015 175.963 175.900 0.081 0.000 1.033 59 Y CA -0.682 57.490 58.100 0.122 0.000 1.094 59 Y CB 1.587 40.091 38.460 0.074 0.000 1.210 59 Y HN 0.542 nan 8.280 nan 0.000 0.456 60 D N 1.480 122.021 120.400 0.234 0.000 2.340 60 D HA 0.187 4.745 4.640 -0.137 0.000 0.243 60 D C -0.670 175.700 176.300 0.117 0.000 0.988 60 D CA -0.653 53.432 54.000 0.142 0.000 0.959 60 D CB 1.576 42.436 40.800 0.101 0.000 1.226 60 D HN 0.593 nan 8.370 nan 0.000 0.509 61 Q N 0.131 119.980 119.800 0.081 0.000 2.423 61 Q HA -0.174 4.084 4.340 -0.137 0.000 0.332 61 Q C -0.463 175.571 176.000 0.058 0.000 1.355 61 Q CA 0.442 56.282 55.803 0.061 0.000 0.947 61 Q CB -0.913 27.858 28.738 0.054 0.000 1.189 61 Q HN 0.358 nan 8.270 nan 0.000 0.418 62 I N 0.956 121.558 120.570 0.055 0.000 2.331 62 I HA 0.276 4.364 4.170 -0.137 0.000 0.292 62 I C -1.925 174.202 176.117 0.017 0.000 0.998 62 I CA -2.444 58.874 61.300 0.030 0.000 1.267 62 I CB 0.779 38.786 38.000 0.012 0.000 1.386 62 I HN -0.083 nan 8.210 nan 0.000 0.476 63 P HA 0.222 nan 4.420 nan 0.000 0.276 63 P C -0.702 176.599 177.300 0.002 0.000 1.235 63 P CA -0.029 63.076 63.100 0.009 0.000 0.772 63 P CB 0.906 32.610 31.700 0.007 0.000 0.871 64 V N 1.767 121.687 119.914 0.009 0.000 2.760 64 V HA 0.608 4.646 4.120 -0.137 0.000 0.309 64 V C 0.158 176.263 176.094 0.018 0.000 1.077 64 V CA -0.689 61.615 62.300 0.007 0.000 0.910 64 V CB 1.837 33.664 31.823 0.007 0.000 1.008 64 V HN 0.499 nan 8.190 nan 0.000 0.424 65 E N 2.451 122.660 120.200 0.015 0.000 2.133 65 E HA 0.800 5.068 4.350 -0.137 0.000 0.274 65 E C -0.550 176.070 176.600 0.032 0.000 0.930 65 E CA 0.106 56.520 56.400 0.024 0.000 0.770 65 E CB 1.680 31.386 29.700 0.011 0.000 1.104 65 E HN 1.636 nan 8.360 nan 0.000 0.403 66 I N -0.011 120.596 120.570 0.061 0.000 2.517 66 I HA 0.490 4.578 4.170 -0.137 0.000 0.280 66 I C 0.648 176.835 176.117 0.116 0.000 1.061 66 I CA -0.903 60.437 61.300 0.067 0.000 1.091 66 I CB -0.180 37.853 38.000 0.054 0.000 1.205 66 I HN 1.155 nan 8.210 nan 0.000 0.459 67 C N 5.053 124.401 119.300 0.080 0.000 3.630 67 C HA 0.054 4.432 4.460 -0.137 0.000 0.297 67 C C 1.874 176.892 174.990 0.048 0.000 1.219 67 C CA 1.035 60.106 59.018 0.088 0.000 2.284 67 C CB -2.119 25.706 27.740 0.143 0.000 1.430 67 C HN 2.930 nan 8.230 nan 0.000 0.573 68 G N 0.736 109.521 108.800 -0.024 0.000 2.244 68 G HA2 -0.281 3.597 3.960 -0.137 0.000 0.274 68 G HA3 -0.281 3.597 3.960 -0.137 0.000 0.274 68 G C -0.029 174.729 174.900 -0.237 0.000 1.002 68 G CA 0.990 46.017 45.100 -0.122 0.000 0.740 68 G HN 0.979 nan 8.290 nan 0.000 0.516 69 H N 0.184 119.255 119.070 0.002 0.000 2.481 69 H HA 0.631 5.103 4.556 -0.141 0.000 0.333 69 H C 0.538 175.868 175.328 0.002 0.000 1.066 69 H CA 0.253 56.303 56.048 0.003 0.000 1.209 69 H CB 1.525 31.289 29.762 0.004 0.000 1.445 69 H HN 0.534 nan 8.280 nan 0.000 0.488 70 K N 1.515 121.978 120.400 0.106 0.000 2.183 70 K HA 0.764 5.002 4.320 -0.137 0.000 0.274 70 K C -0.554 176.087 176.600 0.068 0.000 1.009 70 K CA -0.346 55.979 56.287 0.064 0.000 0.888 70 K CB 1.322 33.843 32.500 0.035 0.000 1.078 70 K HN 0.764 nan 8.250 nan 0.000 0.459 71 A N 1.572 124.421 122.820 0.048 0.000 2.498 71 A HA 0.877 5.115 4.320 -0.137 0.000 0.298 71 A C -1.095 176.506 177.584 0.028 0.000 1.075 71 A CA -0.629 51.430 52.037 0.037 0.000 0.714 71 A CB 1.092 20.111 19.000 0.032 0.000 1.299 71 A HN 0.703 nan 8.150 nan 0.000 0.407 72 I N 1.653 122.239 120.570 0.027 0.000 2.468 72 I HA 0.622 4.710 4.170 -0.137 0.000 0.284 72 I C 0.436 176.571 176.117 0.030 0.000 1.038 72 I CA -0.118 61.199 61.300 0.027 0.000 1.083 72 I CB 1.947 39.963 38.000 0.027 0.000 1.223 72 I HN 0.942 nan 8.210 nan 0.000 0.443 73 G N 3.351 112.172 108.800 0.034 0.000 2.561 73 G HA2 0.376 4.254 3.960 -0.137 0.000 0.310 73 G HA3 0.376 4.254 3.960 -0.137 0.000 0.310 73 G C -1.159 173.772 174.900 0.052 0.000 1.292 73 G CA -0.415 44.709 45.100 0.039 0.000 0.811 73 G HN 0.275 nan 8.290 nan 0.000 0.482 74 T N 0.333 114.921 114.554 0.055 0.000 2.851 74 T HA 0.486 4.754 4.350 -0.137 0.000 0.298 74 T C -0.359 174.383 174.700 0.071 0.000 0.977 74 T CA 0.109 62.253 62.100 0.074 0.000 1.126 74 T CB 1.295 70.202 68.868 0.065 0.000 0.916 74 T HN 0.521 nan 8.240 nan 0.000 0.529 75 V N 5.120 125.095 119.914 0.102 0.000 2.482 75 V HA 0.343 4.381 4.120 -0.137 0.000 0.295 75 V C -0.264 175.907 176.094 0.129 0.000 1.026 75 V CA -0.832 61.517 62.300 0.082 0.000 0.856 75 V CB 1.487 33.335 31.823 0.041 0.000 1.001 75 V HN 0.734 nan 8.190 nan 0.000 0.424 76 L N 5.368 126.641 121.223 0.082 0.000 2.292 76 L HA 0.622 4.880 4.340 -0.137 0.000 0.284 76 L C -0.428 176.476 176.870 0.056 0.000 1.065 76 L CA -0.605 54.281 54.840 0.077 0.000 0.806 76 L CB 1.542 43.628 42.059 0.044 0.000 1.175 76 L HN 0.325 nan 8.230 nan 0.000 0.431 77 V N 2.545 122.497 119.914 0.063 0.000 2.448 77 V HA 0.928 4.966 4.120 -0.137 0.000 0.295 77 V C 0.418 176.498 176.094 -0.024 0.000 1.025 77 V CA -0.158 62.153 62.300 0.017 0.000 0.859 77 V CB 1.254 33.103 31.823 0.044 0.000 0.988 77 V HN 1.018 nan 8.190 nan 0.000 0.431 78 G N 5.019 113.803 108.800 -0.027 0.000 2.341 78 G HA2 0.351 4.229 3.960 -0.137 0.000 0.299 78 G HA3 0.351 4.229 3.960 -0.137 0.000 0.299 78 G C -2.839 172.048 174.900 -0.021 0.000 1.274 78 G CA -0.341 44.741 45.100 -0.031 0.000 0.853 78 G HN 0.368 nan 8.290 nan 0.000 0.493 79 P HA 0.064 nan 4.420 nan 0.000 0.310 79 P C 0.509 177.804 177.300 -0.009 0.000 1.512 79 P CA 0.735 63.830 63.100 -0.009 0.000 0.753 79 P CB -0.572 31.127 31.700 -0.001 0.000 1.608 80 T N 1.906 116.452 114.554 -0.013 0.000 2.794 80 T HA 0.212 4.480 4.350 -0.137 0.000 0.296 80 T C -0.868 173.823 174.700 -0.016 0.000 0.949 80 T CA -1.793 60.298 62.100 -0.016 0.000 1.101 80 T CB 0.689 69.546 68.868 -0.018 0.000 0.905 80 T HN 0.040 nan 8.240 nan 0.000 0.516 81 P HA 0.079 nan 4.420 nan 0.000 0.214 81 P C 0.235 177.526 177.300 -0.015 0.000 1.162 81 P CA 0.534 63.625 63.100 -0.014 0.000 0.879 81 P CB -0.033 31.658 31.700 -0.014 0.000 0.786 82 A N 0.574 123.384 122.820 -0.017 0.000 2.309 82 A HA 0.312 4.550 4.320 -0.137 0.000 0.298 82 A C 0.133 177.707 177.584 -0.017 0.000 1.165 82 A CA -0.492 51.536 52.037 -0.016 0.000 0.821 82 A CB -0.198 18.791 19.000 -0.017 0.000 1.102 82 A HN 0.038 nan 8.150 nan 0.000 0.500 83 N N 1.283 119.974 118.700 -0.015 0.000 2.452 83 N HA 0.285 4.943 4.740 -0.137 0.000 0.266 83 N C -0.761 174.741 175.510 -0.014 0.000 1.175 83 N CA 0.531 53.572 53.050 -0.015 0.000 0.945 83 N CB 0.435 38.913 38.487 -0.014 0.000 1.063 83 N HN 0.542 nan 8.380 nan 0.000 0.472 84 I N 3.136 123.698 120.570 -0.014 0.000 2.433 84 I HA 0.309 4.397 4.170 -0.137 0.000 0.292 84 I C -0.248 175.862 176.117 -0.011 0.000 1.001 84 I CA -0.758 60.534 61.300 -0.014 0.000 1.119 84 I CB 1.761 39.750 38.000 -0.018 0.000 1.289 84 I HN 0.144 nan 8.210 nan 0.000 0.438 85 I N 5.414 125.978 120.570 -0.010 0.000 2.330 85 I HA 0.344 4.432 4.170 -0.137 0.000 0.286 85 I C 0.797 176.909 176.117 -0.009 0.000 1.025 85 I CA 0.016 61.311 61.300 -0.007 0.000 1.197 85 I CB 0.667 38.664 38.000 -0.006 0.000 1.358 85 I HN 0.615 nan 8.210 nan 0.000 0.467 86 G N 5.571 114.367 108.800 -0.007 0.000 2.535 86 G HA2 0.348 4.226 3.960 -0.137 0.000 0.303 86 G HA3 0.348 4.226 3.960 -0.137 0.000 0.303 86 G C 0.941 175.837 174.900 -0.006 0.000 1.237 86 G CA -0.508 44.587 45.100 -0.008 0.000 0.986 86 G HN 0.576 nan 8.290 nan 0.000 0.494 87 R N 0.132 120.628 120.500 -0.006 0.000 2.139 87 R HA -0.170 4.088 4.340 -0.137 0.000 0.243 87 R C 2.431 178.731 176.300 -0.001 0.000 1.145 87 R CA 1.574 57.672 56.100 -0.005 0.000 0.976 87 R CB -0.193 30.105 30.300 -0.003 0.000 0.866 87 R HN 0.724 nan 8.270 nan 0.000 0.449 88 N N 1.195 119.898 118.700 0.004 0.000 2.149 88 N HA -0.201 4.457 4.740 -0.137 0.000 0.188 88 N C 1.554 177.068 175.510 0.006 0.000 1.019 88 N CA 1.566 54.621 53.050 0.009 0.000 0.857 88 N CB -0.310 38.186 38.487 0.015 0.000 0.997 88 N HN 0.306 nan 8.380 nan 0.000 0.426 89 L N -0.264 120.961 121.223 0.003 0.000 2.357 89 L HA 0.211 4.469 4.340 -0.137 0.000 0.211 89 L C 2.457 179.319 176.870 -0.013 0.000 1.075 89 L CA 0.036 54.876 54.840 -0.000 0.000 0.830 89 L CB -0.162 41.899 42.059 0.003 0.000 0.996 89 L HN 0.009 nan 8.230 nan 0.000 0.467 90 L N 0.222 121.434 121.223 -0.018 0.000 2.083 90 L HA -0.196 4.063 4.340 -0.137 0.000 0.209 90 L C 2.842 179.689 176.870 -0.039 0.000 1.083 90 L CA 1.983 56.803 54.840 -0.033 0.000 0.752 90 L CB -0.940 41.104 42.059 -0.026 0.000 0.899 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.439 111.102 114.554 -0.022 0.000 2.777 91 T HA -0.245 4.023 4.350 -0.137 0.000 0.266 91 T C 1.802 176.489 174.700 -0.022 0.000 1.040 91 T CA 1.037 63.126 62.100 -0.019 0.000 1.141 91 T CB -0.350 68.514 68.868 -0.006 0.000 0.868 91 T HN 0.333 nan 8.240 nan 0.000 0.444 92 Q N 1.018 120.809 119.800 -0.015 0.000 2.135 92 Q HA -0.035 4.223 4.340 -0.137 0.000 0.204 92 Q C 2.276 178.263 176.000 -0.021 0.000 0.981 92 Q CA 1.661 57.460 55.803 -0.006 0.000 0.856 92 Q CB -0.531 28.211 28.738 0.006 0.000 0.902 92 Q HN 0.872 nan 8.270 nan 0.000 0.425 93 I N -3.233 117.298 120.570 -0.064 0.000 3.749 93 I HA 0.303 4.391 4.170 -0.137 0.000 0.314 93 I C 0.594 176.577 176.117 -0.224 0.000 1.267 93 I CA 0.205 61.403 61.300 -0.168 0.000 1.169 93 I CB -0.538 37.308 38.000 -0.257 0.000 1.009 93 I HN 0.049 nan 8.210 nan 0.000 0.444 94 G N 1.908 110.645 108.800 -0.106 0.000 2.354 94 G HA2 -0.286 3.593 3.960 -0.137 0.000 0.278 94 G HA3 -0.286 3.593 3.960 -0.137 0.000 0.278 94 G C -0.278 174.565 174.900 -0.095 0.000 0.953 94 G CA 0.144 45.198 45.100 -0.077 0.000 1.346 94 G HN 0.644 nan 8.290 nan 0.000 0.467 95 C N 2.462 121.718 119.300 -0.073 0.000 2.455 95 C HA 0.992 5.370 4.460 -0.137 0.000 0.320 95 C C 0.618 175.595 174.990 -0.022 0.000 1.226 95 C CA 0.597 59.581 59.018 -0.058 0.000 1.569 95 C CB 1.079 28.779 27.740 -0.067 0.000 2.200 95 C HN 1.348 nan 8.230 nan 0.000 0.491 96 T N 3.450 118.002 114.554 -0.005 0.000 2.865 96 T HA 0.648 4.916 4.350 -0.137 0.000 0.294 96 T C -1.060 173.662 174.700 0.036 0.000 1.119 96 T CA -0.761 61.349 62.100 0.018 0.000 1.007 96 T CB 1.092 69.974 68.868 0.024 0.000 1.225 96 T HN 0.658 nan 8.240 nan 0.000 0.515 97 L N 1.669 122.929 121.223 0.062 0.000 2.317 97 L HA 0.626 4.884 4.340 -0.137 0.000 0.281 97 L C -0.549 176.429 176.870 0.179 0.000 1.024 97 L CA -0.914 53.982 54.840 0.093 0.000 0.810 97 L CB 1.329 43.432 42.059 0.073 0.000 1.240 97 L HN 0.664 nan 8.230 nan 0.000 0.427 98 N N 3.573 122.407 118.700 0.222 0.000 2.287 98 N HA 0.681 5.339 4.740 -0.137 0.000 0.289 98 N C -1.184 174.573 175.510 0.413 0.000 1.066 98 N CA -0.302 52.908 53.050 0.267 0.000 0.841 98 N CB 2.793 41.352 38.487 0.121 0.000 1.599 98 N HN 0.425 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.957 119.950 0.012 0.000 2.286 99 F HA 0.000 4.445 4.527 -0.137 0.000 0.279 99 F CA 0.000 58.009 58.000 0.015 0.000 1.383 99 F CB 0.000 39.008 39.000 0.013 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574