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 2qi0_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.865 120.680 119.800 0.023 0.000 2.241 2 Q HA 0.694 5.035 4.340 0.001 0.000 0.254 2 Q C -1.030 174.990 176.000 0.032 0.000 0.917 2 Q CA -0.641 55.177 55.803 0.025 0.000 0.919 2 Q CB 0.958 29.717 28.738 0.035 0.000 1.237 2 Q HN 0.408 nan 8.270 nan 0.000 0.434 3 I N 3.651 124.236 120.570 0.026 0.000 2.447 3 I HA 0.266 4.437 4.170 0.001 0.000 0.287 3 I C 0.231 176.366 176.117 0.030 0.000 1.023 3 I CA -0.739 60.579 61.300 0.031 0.000 1.083 3 I CB 1.992 39.999 38.000 0.012 0.000 1.245 3 I HN 0.726 nan 8.210 nan 0.000 0.434 4 T N 3.384 117.979 114.554 0.069 0.000 2.824 4 T HA 0.543 4.894 4.350 0.001 0.000 0.277 4 T C 0.414 175.113 174.700 -0.001 0.000 0.975 4 T CA -0.541 61.595 62.100 0.061 0.000 0.966 4 T CB 1.396 70.434 68.868 0.284 0.000 1.054 4 T HN 0.504 nan 8.240 nan 0.000 0.533 5 L N -0.649 120.473 121.223 -0.168 0.000 3.122 5 L HA 0.278 4.618 4.340 0.001 0.000 0.274 5 L C 1.540 178.279 176.870 -0.220 0.000 1.222 5 L CA -0.560 54.160 54.840 -0.200 0.000 1.028 5 L CB 0.103 42.000 42.059 -0.270 0.000 1.386 5 L HN 0.706 nan 8.230 nan 0.000 0.578 6 W N 2.150 123.444 121.300 -0.009 0.000 2.465 6 W HA -0.056 4.606 4.660 0.002 0.000 0.268 6 W C 1.211 177.724 176.519 -0.010 0.000 1.242 6 W CA 0.823 58.162 57.345 -0.010 0.000 1.248 6 W CB -0.167 29.289 29.460 -0.007 0.000 1.118 6 W HN 0.118 nan 8.180 nan 0.000 0.587 7 K N 0.699 121.197 120.400 0.164 0.000 2.340 7 K HA 0.526 4.846 4.320 0.001 0.000 0.244 7 K C 0.015 176.636 176.600 0.036 0.000 0.973 7 K CA -0.942 55.399 56.287 0.090 0.000 0.828 7 K CB 0.628 33.181 32.500 0.089 0.000 1.226 7 K HN -0.049 nan 8.250 nan 0.000 0.437 8 R N 2.150 122.662 120.500 0.020 0.000 2.538 8 R HA 0.068 4.408 4.340 0.001 0.000 0.282 8 R C -1.839 174.463 176.300 0.003 0.000 1.009 8 R CA -1.058 55.042 56.100 0.001 0.000 1.063 8 R CB 0.342 30.642 30.300 -0.001 0.000 0.945 8 R HN 0.507 nan 8.270 nan 0.000 0.414 9 P HA 0.046 nan 4.420 nan 0.000 0.237 9 P C -0.720 176.577 177.300 -0.005 0.000 1.788 9 P CA 0.214 63.311 63.100 -0.006 0.000 1.061 9 P CB 0.087 31.777 31.700 -0.017 0.000 1.967 10 L N 2.584 123.808 121.223 0.002 0.000 2.350 10 L HA 0.515 4.855 4.340 0.001 0.000 0.275 10 L C 0.810 177.683 176.870 0.004 0.000 1.099 10 L CA -0.742 54.098 54.840 0.001 0.000 0.808 10 L CB 1.509 43.569 42.059 0.002 0.000 1.149 10 L HN 0.108 nan 8.230 nan 0.000 0.442 11 V N -1.240 118.675 119.914 0.003 0.000 3.114 11 V HA 0.562 4.682 4.120 0.001 0.000 0.308 11 V C -0.231 175.867 176.094 0.007 0.000 1.168 11 V CA -0.731 61.574 62.300 0.007 0.000 1.015 11 V CB 1.805 33.633 31.823 0.008 0.000 1.050 11 V HN 0.645 nan 8.190 nan 0.000 0.433 12 T N 4.544 119.104 114.554 0.010 0.000 2.832 12 T HA 0.643 4.993 4.350 0.001 0.000 0.296 12 T C 0.066 174.772 174.700 0.011 0.000 0.968 12 T CA 0.165 62.270 62.100 0.008 0.000 1.107 12 T CB 0.396 69.269 68.868 0.008 0.000 0.916 12 T HN 0.980 nan 8.240 nan 0.000 0.517 13 I N 0.287 120.860 120.570 0.005 0.000 2.797 13 I HA 0.759 4.930 4.170 0.001 0.000 0.307 13 I C -0.336 175.781 176.117 0.000 0.000 1.033 13 I CA -1.431 59.873 61.300 0.005 0.000 1.071 13 I CB 2.050 40.050 38.000 0.001 0.000 1.255 13 I HN 0.376 nan 8.210 nan 0.000 0.445 14 R N 5.014 125.515 120.500 0.001 0.000 2.393 14 R HA 0.721 5.061 4.340 0.001 0.000 0.315 14 R C -1.695 174.599 176.300 -0.010 0.000 0.952 14 R CA -0.677 55.420 56.100 -0.005 0.000 0.842 14 R CB 1.691 31.990 30.300 -0.001 0.000 1.163 14 R HN 0.892 nan 8.270 nan 0.000 0.450 15 I N 3.193 123.752 120.570 -0.019 0.000 2.548 15 I HA 0.333 4.504 4.170 0.001 0.000 0.287 15 I C 0.315 176.410 176.117 -0.036 0.000 1.103 15 I CA 0.066 61.348 61.300 -0.029 0.000 1.049 15 I CB 1.837 39.813 38.000 -0.040 0.000 1.232 15 I HN 0.889 nan 8.210 nan 0.000 0.429 16 G N 4.745 113.525 108.800 -0.033 0.000 2.305 16 G HA2 -0.141 3.820 3.960 0.001 0.000 0.287 16 G HA3 -0.141 3.820 3.960 0.001 0.000 0.287 16 G C 1.009 175.894 174.900 -0.025 0.000 1.036 16 G CA 0.439 45.519 45.100 -0.033 0.000 0.887 16 G HN 2.039 nan 8.290 nan 0.000 0.505 17 G N -2.290 106.500 108.800 -0.018 0.000 2.162 17 G HA2 -0.186 3.774 3.960 0.001 0.000 0.260 17 G HA3 -0.186 3.774 3.960 0.001 0.000 0.260 17 G C 0.177 175.068 174.900 -0.015 0.000 0.976 17 G CA 1.080 46.171 45.100 -0.014 0.000 0.655 17 G HN 1.258 nan 8.290 nan 0.000 0.533 18 Q N -0.264 119.525 119.800 -0.019 0.000 2.337 18 Q HA 0.663 5.003 4.340 0.001 0.000 0.266 18 Q C 0.215 176.204 176.000 -0.017 0.000 1.023 18 Q CA -0.609 55.182 55.803 -0.020 0.000 0.829 18 Q CB 1.995 30.717 28.738 -0.027 0.000 1.306 18 Q HN 0.389 nan 8.270 nan 0.000 0.449 19 L N 2.022 123.237 121.223 -0.013 0.000 2.292 19 L HA 0.477 4.818 4.340 0.001 0.000 0.284 19 L C 0.206 177.069 176.870 -0.012 0.000 1.065 19 L CA -0.190 54.644 54.840 -0.010 0.000 0.806 19 L CB 0.700 42.756 42.059 -0.006 0.000 1.175 19 L HN 0.344 nan 8.230 nan 0.000 0.431 20 K N 1.832 122.225 120.400 -0.011 0.000 2.482 20 K HA 0.496 4.816 4.320 0.001 0.000 0.257 20 K C -1.245 175.350 176.600 -0.008 0.000 0.969 20 K CA -0.977 55.303 56.287 -0.013 0.000 0.842 20 K CB 2.327 34.816 32.500 -0.019 0.000 1.359 20 K HN 0.253 nan 8.250 nan 0.000 0.441 21 E N 0.896 121.091 120.200 -0.008 0.000 2.175 21 E HA 0.579 4.929 4.350 0.001 0.000 0.278 21 E C -1.485 175.110 176.600 -0.008 0.000 0.969 21 E CA -0.238 56.158 56.400 -0.006 0.000 0.796 21 E CB 1.751 31.448 29.700 -0.004 0.000 1.104 21 E HN 0.601 nan 8.360 nan 0.000 0.395 22 A N 3.037 125.852 122.820 -0.007 0.000 2.498 22 A HA 0.663 4.984 4.320 0.001 0.000 0.298 22 A C -1.620 175.958 177.584 -0.009 0.000 1.075 22 A CA -0.754 51.277 52.037 -0.009 0.000 0.714 22 A CB 1.033 20.027 19.000 -0.010 0.000 1.299 22 A HN 0.515 nan 8.150 nan 0.000 0.407 23 L N 1.572 122.788 121.223 -0.012 0.000 2.275 23 L HA 0.521 4.862 4.340 0.001 0.000 0.288 23 L C -0.681 176.179 176.870 -0.017 0.000 1.046 23 L CA -0.243 54.589 54.840 -0.014 0.000 0.805 23 L CB 0.737 42.786 42.059 -0.017 0.000 1.193 23 L HN 0.583 nan 8.230 nan 0.000 0.426 24 L N 5.047 126.259 121.223 -0.018 0.000 2.385 24 L HA 0.261 4.601 4.340 0.001 0.000 0.281 24 L C -0.435 176.419 176.870 -0.026 0.000 1.106 24 L CA 0.019 54.846 54.840 -0.022 0.000 0.856 24 L CB 0.144 42.189 42.059 -0.024 0.000 1.186 24 L HN 0.584 nan 8.230 nan 0.000 0.453 25 D N 1.948 122.333 120.400 -0.026 0.000 2.420 25 D HA 0.100 4.741 4.640 0.001 0.000 0.255 25 D C 1.178 177.461 176.300 -0.028 0.000 1.185 25 D CA -0.401 53.582 54.000 -0.029 0.000 0.904 25 D CB 1.380 42.163 40.800 -0.028 0.000 1.102 25 D HN 0.564 nan 8.370 nan 0.000 0.534 26 T N -0.359 114.177 114.554 -0.030 0.000 3.007 26 T HA 0.010 4.361 4.350 0.001 0.000 0.270 26 T C 1.719 176.403 174.700 -0.027 0.000 1.107 26 T CA 0.756 62.840 62.100 -0.026 0.000 1.118 26 T CB 0.038 68.890 68.868 -0.026 0.000 0.889 26 T HN 0.289 nan 8.240 nan 0.000 0.506 27 G N 0.647 109.427 108.800 -0.033 0.000 2.920 27 G HA2 0.484 4.445 3.960 0.001 0.000 0.208 27 G HA3 0.484 4.445 3.960 0.001 0.000 0.208 27 G C 0.441 175.320 174.900 -0.035 0.000 1.159 27 G CA 0.026 45.105 45.100 -0.035 0.000 0.784 27 G HN 0.818 nan 8.290 nan 0.000 0.535 28 A N 0.529 123.331 122.820 -0.031 0.000 2.260 28 A HA 0.517 4.837 4.320 0.001 0.000 0.314 28 A C 0.743 178.315 177.584 -0.021 0.000 1.257 28 A CA -0.514 51.505 52.037 -0.030 0.000 0.871 28 A CB 0.807 19.790 19.000 -0.028 0.000 1.166 28 A HN 0.078 nan 8.150 nan 0.000 0.522 29 D N 1.119 121.507 120.400 -0.020 0.000 2.144 29 D HA -0.061 4.579 4.640 0.001 0.000 0.200 29 D C -0.034 176.264 176.300 -0.003 0.000 0.978 29 D CA 1.432 55.426 54.000 -0.010 0.000 0.833 29 D CB 0.247 41.043 40.800 -0.007 0.000 0.961 29 D HN 0.612 nan 8.370 nan 0.000 0.470 30 D N -0.196 120.201 120.400 -0.005 0.000 2.414 30 D HA 0.261 4.901 4.640 0.001 0.000 0.241 30 D C -0.303 175.998 176.300 0.001 0.000 1.008 30 D CA -0.289 53.714 54.000 0.004 0.000 1.001 30 D CB 1.622 42.428 40.800 0.009 0.000 1.277 30 D HN -0.272 nan 8.370 nan 0.000 0.538 31 T N 0.615 115.175 114.554 0.010 0.000 2.749 31 T HA 0.455 4.806 4.350 0.001 0.000 0.287 31 T C -0.269 174.438 174.700 0.012 0.000 0.970 31 T CA -0.482 61.623 62.100 0.008 0.000 0.980 31 T CB 0.801 69.676 68.868 0.013 0.000 0.924 31 T HN 0.049 nan 8.240 nan 0.000 0.456 32 V N 5.549 125.464 119.914 0.001 0.000 2.525 32 V HA 0.506 4.627 4.120 0.001 0.000 0.299 32 V C -0.418 175.670 176.094 -0.009 0.000 1.034 32 V CA -0.904 61.396 62.300 0.000 0.000 0.863 32 V CB 1.564 33.382 31.823 -0.008 0.000 0.999 32 V HN 0.729 nan 8.190 nan 0.000 0.423 33 L N 2.901 124.117 121.223 -0.012 0.000 2.334 33 L HA 0.599 4.939 4.340 0.001 0.000 0.273 33 L C 0.525 177.378 176.870 -0.029 0.000 1.013 33 L CA -0.769 54.056 54.840 -0.024 0.000 0.816 33 L CB 1.896 43.933 42.059 -0.036 0.000 1.278 33 L HN 0.611 nan 8.230 nan 0.000 0.431 34 E N 0.612 120.793 120.200 -0.031 0.000 2.442 34 E HA -0.047 4.304 4.350 0.001 0.000 0.260 34 E C -0.337 176.237 176.600 -0.043 0.000 1.148 34 E CA -0.243 56.137 56.400 -0.033 0.000 0.976 34 E CB 0.400 30.082 29.700 -0.029 0.000 0.967 34 E HN 0.375 nan 8.360 nan 0.000 0.454 35 E N 2.233 122.407 120.200 -0.044 0.000 2.585 35 E HA -0.040 4.311 4.350 0.001 0.000 0.252 35 E C -0.732 175.832 176.600 -0.059 0.000 0.981 35 E CA 0.803 57.170 56.400 -0.055 0.000 0.943 35 E CB -0.030 29.642 29.700 -0.048 0.000 0.923 35 E HN 0.449 nan 8.360 nan 0.000 0.486 36 M N 1.913 121.466 119.600 -0.079 0.000 2.773 36 M HA 0.466 4.947 4.480 0.001 0.000 0.270 36 M C -1.330 174.903 176.300 -0.112 0.000 1.238 36 M CA -0.951 54.297 55.300 -0.087 0.000 0.832 36 M CB 1.538 34.081 32.600 -0.094 0.000 1.672 36 M HN 0.161 nan 8.290 nan 0.000 0.480 37 N N 0.790 119.429 118.700 -0.101 0.000 2.434 37 N HA 0.714 5.455 4.740 0.001 0.000 0.272 37 N C -1.586 173.816 175.510 -0.180 0.000 1.040 37 N CA -0.452 52.535 53.050 -0.104 0.000 0.956 37 N CB 1.501 39.960 38.487 -0.047 0.000 1.108 37 N HN 0.426 nan 8.380 nan 0.000 0.481 38 L N 2.601 123.644 121.223 -0.300 0.000 2.354 38 L HA 0.643 4.984 4.340 0.001 0.000 0.264 38 L C -2.148 174.650 176.870 -0.120 0.000 1.008 38 L CA -1.960 52.650 54.840 -0.383 0.000 0.819 38 L CB 1.952 43.445 42.059 -0.943 0.000 1.339 38 L HN 0.359 nan 8.230 nan 0.000 0.420 39 P HA 0.461 nan 4.420 nan 0.000 0.276 39 P C -0.111 177.330 177.300 0.235 0.000 1.252 39 P CA 0.058 63.222 63.100 0.108 0.000 0.802 39 P CB 0.814 32.549 31.700 0.058 0.000 1.035 40 G N -1.621 107.310 108.800 0.219 0.000 2.828 40 G HA2 0.230 4.191 3.960 0.001 0.000 0.463 40 G HA3 0.230 4.191 3.960 0.001 0.000 0.463 40 G C -0.264 174.791 174.900 0.259 0.000 1.394 40 G CA -0.308 44.916 45.100 0.206 0.000 0.862 40 G HN 0.696 nan 8.290 nan 0.000 0.540 41 K N 0.154 120.623 120.400 0.116 0.000 2.355 41 K HA 0.602 4.923 4.320 0.001 0.000 0.270 41 K C 0.614 177.178 176.600 -0.060 0.000 1.003 41 K CA 0.923 57.192 56.287 -0.030 0.000 0.957 41 K CB 0.380 32.821 32.500 -0.098 0.000 0.939 41 K HN 1.790 nan 8.250 nan 0.000 0.482 42 W N -1.763 119.360 121.300 -0.295 0.000 2.975 42 W HA 0.765 5.425 4.660 0.001 0.000 0.342 42 W C -0.357 176.007 176.519 -0.258 0.000 1.168 42 W CA -0.786 56.258 57.345 -0.500 0.000 1.141 42 W CB 0.550 29.393 29.460 -1.029 0.000 1.445 42 W HN 0.797 nan 8.180 nan 0.000 0.560 43 K N 1.680 122.100 120.400 0.033 0.000 2.324 43 K HA 0.657 4.977 4.320 0.001 0.000 0.253 43 K C -3.027 173.726 176.600 0.255 0.000 0.932 43 K CA -1.749 54.536 56.287 -0.002 0.000 0.799 43 K CB 0.868 33.355 32.500 -0.021 0.000 1.154 43 K HN 0.292 nan 8.250 nan 0.000 0.425 44 P HA 0.402 nan 4.420 nan 0.000 0.268 44 P C -0.379 177.006 177.300 0.140 0.000 1.204 44 P CA -0.049 63.218 63.100 0.278 0.000 0.768 44 P CB 0.986 32.819 31.700 0.221 0.000 0.842 45 K N 1.833 122.307 120.400 0.124 0.000 2.522 45 K HA 0.806 5.127 4.320 0.001 0.000 0.275 45 K C -1.022 175.637 176.600 0.098 0.000 1.006 45 K CA -0.700 55.643 56.287 0.093 0.000 0.890 45 K CB 1.408 33.958 32.500 0.083 0.000 1.475 45 K HN 0.480 nan 8.250 nan 0.000 0.441 46 M N 1.731 121.400 119.600 0.115 0.000 2.395 46 M HA 0.673 5.153 4.480 0.001 0.000 0.307 46 M C -0.545 175.881 176.300 0.210 0.000 1.091 46 M CA -1.018 54.384 55.300 0.171 0.000 0.919 46 M CB 1.612 34.325 32.600 0.188 0.000 1.662 46 M HN 0.769 nan 8.290 nan 0.000 0.440 47 I N -0.945 119.723 120.570 0.164 0.000 2.892 47 I HA 1.039 5.210 4.170 0.001 0.000 0.306 47 I C -0.368 175.600 176.117 -0.249 0.000 1.078 47 I CA -0.868 60.450 61.300 0.030 0.000 1.032 47 I CB 2.289 40.275 38.000 -0.023 0.000 1.229 47 I HN 0.666 nan 8.210 nan 0.000 0.435 48 G N 1.548 109.966 108.800 -0.637 0.000 2.495 48 G HA2 0.735 4.696 3.960 0.001 0.000 0.318 48 G HA3 0.735 4.696 3.960 0.001 0.000 0.318 48 G C -0.696 173.878 174.900 -0.545 0.000 1.257 48 G CA -0.523 43.847 45.100 -1.216 0.000 0.962 48 G HN 1.093 nan 8.290 nan 0.000 0.483 49 G N 0.074 108.631 108.800 -0.404 0.000 3.183 49 G HA2 0.419 4.380 3.960 0.001 0.000 0.247 49 G HA3 0.419 4.380 3.960 0.001 0.000 0.247 49 G C 0.769 175.571 174.900 -0.162 0.000 1.211 49 G CA -0.466 44.504 45.100 -0.217 0.000 0.835 49 G HN 0.590 nan 8.290 nan 0.000 0.604 50 I N 0.318 120.828 120.570 -0.100 0.000 2.315 50 I HA 0.024 4.194 4.170 0.001 0.000 0.248 50 I C 2.280 178.368 176.117 -0.048 0.000 1.117 50 I CA 1.658 62.919 61.300 -0.065 0.000 1.404 50 I CB 0.125 38.097 38.000 -0.048 0.000 1.071 50 I HN 0.480 nan 8.210 nan 0.000 0.419 51 G N -0.228 108.543 108.800 -0.049 0.000 3.088 51 G HA2 0.462 4.423 3.960 0.001 0.000 0.217 51 G HA3 0.462 4.423 3.960 0.001 0.000 0.217 51 G C 0.542 175.440 174.900 -0.003 0.000 1.159 51 G CA 0.475 45.562 45.100 -0.021 0.000 0.760 51 G HN 0.667 nan 8.290 nan 0.000 0.550 52 G N -0.763 108.021 108.800 -0.026 0.000 2.306 52 G HA2 0.106 4.066 3.960 0.001 0.000 0.262 52 G HA3 0.106 4.066 3.960 0.001 0.000 0.262 52 G C -1.090 173.777 174.900 -0.055 0.000 1.263 52 G CA -1.055 44.076 45.100 0.053 0.000 1.088 52 G HN 0.163 nan 8.290 nan 0.000 0.489 53 F N 0.909 120.860 119.950 0.001 0.000 2.470 53 F HA 0.821 5.348 4.527 0.000 0.000 0.329 53 F C 1.058 176.859 175.800 0.003 0.000 1.072 53 F CA -0.319 57.683 58.000 0.003 0.000 0.989 53 F CB 1.774 40.776 39.000 0.005 0.000 1.193 53 F HN 0.642 nan 8.300 nan 0.000 0.481 54 I N -1.119 119.541 120.570 0.151 0.000 2.934 54 I HA 0.611 4.782 4.170 0.001 0.000 0.306 54 I C -1.361 174.819 176.117 0.104 0.000 1.110 54 I CA -1.237 60.120 61.300 0.096 0.000 1.019 54 I CB 2.345 40.364 38.000 0.033 0.000 1.227 54 I HN 0.387 nan 8.210 nan 0.000 0.434 55 K N 3.090 123.533 120.400 0.071 0.000 2.205 55 K HA 0.644 4.965 4.320 0.001 0.000 0.279 55 K C -0.596 176.023 176.600 0.032 0.000 1.027 55 K CA -0.618 55.707 56.287 0.062 0.000 0.932 55 K CB 1.923 34.455 32.500 0.054 0.000 1.032 55 K HN 0.575 nan 8.250 nan 0.000 0.466 56 V N -0.549 119.386 119.914 0.035 0.000 3.141 56 V HA 0.579 4.700 4.120 0.001 0.000 0.312 56 V C -0.873 175.214 176.094 -0.012 0.000 1.157 56 V CA -1.381 60.920 62.300 0.002 0.000 1.041 56 V CB 1.910 33.746 31.823 0.021 0.000 1.071 56 V HN 0.671 nan 8.190 nan 0.000 0.441 57 R N 1.415 121.861 120.500 -0.090 0.000 2.294 57 R HA 0.497 4.837 4.340 0.001 0.000 0.319 57 R C -0.730 175.567 176.300 -0.004 0.000 0.984 57 R CA -0.450 55.560 56.100 -0.150 0.000 0.861 57 R CB 1.804 31.696 30.300 -0.680 0.000 1.104 57 R HN 0.884 nan 8.270 nan 0.000 0.451 58 Q N 3.512 123.338 119.800 0.042 0.000 2.360 58 Q HA 0.198 4.539 4.340 0.001 0.000 0.254 58 Q C -1.422 174.562 176.000 -0.026 0.000 0.975 58 Q CA -0.489 55.350 55.803 0.061 0.000 0.912 58 Q CB 0.683 29.464 28.738 0.072 0.000 1.212 58 Q HN 0.510 nan 8.270 nan 0.000 0.452 59 Y N 2.439 122.810 120.300 0.118 0.000 2.328 59 Y HA 0.291 4.842 4.550 0.001 0.000 0.337 59 Y C -0.092 175.853 175.900 0.074 0.000 1.008 59 Y CA -0.740 57.428 58.100 0.114 0.000 1.129 59 Y CB 1.273 39.785 38.460 0.087 0.000 1.185 59 Y HN 0.562 nan 8.280 nan 0.000 0.476 60 D N 2.633 123.142 120.400 0.182 0.000 2.277 60 D HA 0.164 4.805 4.640 0.001 0.000 0.250 60 D C -0.237 176.128 176.300 0.110 0.000 1.032 60 D CA -0.192 53.879 54.000 0.117 0.000 0.947 60 D CB 1.045 41.889 40.800 0.074 0.000 1.159 60 D HN 0.444 nan 8.370 nan 0.000 0.460 61 Q N 0.283 120.130 119.800 0.078 0.000 2.452 61 Q HA -0.163 4.178 4.340 0.001 0.000 0.318 61 Q C -0.689 175.348 176.000 0.063 0.000 1.386 61 Q CA 0.654 56.494 55.803 0.061 0.000 0.872 61 Q CB -1.167 27.602 28.738 0.052 0.000 1.151 61 Q HN 0.415 nan 8.270 nan 0.000 0.417 62 I N 1.364 121.972 120.570 0.063 0.000 2.321 62 I HA 0.271 4.442 4.170 0.001 0.000 0.291 62 I C -1.923 174.210 176.117 0.027 0.000 0.998 62 I CA -2.345 58.982 61.300 0.045 0.000 1.227 62 I CB 1.144 39.169 38.000 0.040 0.000 1.368 62 I HN -0.136 nan 8.210 nan 0.000 0.466 63 P HA 0.311 nan 4.420 nan 0.000 0.271 63 P C -0.531 176.773 177.300 0.007 0.000 1.226 63 P CA 0.208 63.317 63.100 0.014 0.000 0.765 63 P CB 0.580 32.287 31.700 0.011 0.000 0.835 64 I N 1.989 122.566 120.570 0.012 0.000 2.533 64 I HA 0.282 4.453 4.170 0.001 0.000 0.290 64 I C 0.343 176.472 176.117 0.019 0.000 1.056 64 I CA -0.838 60.467 61.300 0.009 0.000 1.057 64 I CB 2.480 40.485 38.000 0.007 0.000 1.240 64 I HN 0.251 nan 8.210 nan 0.000 0.423 65 E N 6.924 127.134 120.200 0.018 0.000 2.115 65 E HA 0.455 4.806 4.350 0.001 0.000 0.282 65 E C -1.170 175.452 176.600 0.038 0.000 0.987 65 E CA -0.528 55.891 56.400 0.031 0.000 0.797 65 E CB 1.063 30.774 29.700 0.019 0.000 1.086 65 E HN 0.464 nan 8.360 nan 0.000 0.397 66 I N 5.163 125.770 120.570 0.061 0.000 2.371 66 I HA 0.153 4.324 4.170 0.001 0.000 0.282 66 I C -0.094 176.078 176.117 0.092 0.000 1.031 66 I CA -0.559 60.773 61.300 0.055 0.000 1.180 66 I CB 1.138 39.159 38.000 0.035 0.000 1.336 66 I HN 0.755 nan 8.210 nan 0.000 0.467 67 C N 5.487 124.831 119.300 0.074 0.000 4.454 67 C HA -0.173 4.288 4.460 0.001 0.000 0.301 67 C C 1.581 176.671 174.990 0.166 0.000 1.366 67 C CA 0.608 59.684 59.018 0.097 0.000 2.016 67 C CB -2.163 25.626 27.740 0.082 0.000 1.253 67 C HN 1.292 nan 8.230 nan 0.000 0.770 68 G N -0.769 108.089 108.800 0.096 0.000 2.225 68 G HA2 -0.214 3.747 3.960 0.001 0.000 0.254 68 G HA3 -0.214 3.747 3.960 0.001 0.000 0.254 68 G C -0.095 174.773 174.900 -0.054 0.000 0.988 68 G CA 0.605 45.717 45.100 0.020 0.000 0.625 68 G HN 1.000 nan 8.290 nan 0.000 0.527 69 H N 1.180 120.251 119.070 0.002 0.000 2.459 69 H HA 0.606 5.163 4.556 0.001 0.000 0.332 69 H C 0.519 175.849 175.328 0.003 0.000 1.094 69 H CA 0.136 56.186 56.048 0.003 0.000 1.224 69 H CB 1.456 31.220 29.762 0.004 0.000 1.449 69 H HN 0.553 nan 8.280 nan 0.000 0.484 70 K N 1.703 122.154 120.400 0.085 0.000 2.234 70 K HA 0.648 4.969 4.320 0.001 0.000 0.282 70 K C -0.355 176.281 176.600 0.059 0.000 1.039 70 K CA -0.240 56.078 56.287 0.052 0.000 0.928 70 K CB 0.897 33.411 32.500 0.023 0.000 1.039 70 K HN 0.745 nan 8.250 nan 0.000 0.470 71 A N 1.588 124.435 122.820 0.045 0.000 2.384 71 A HA 0.911 5.232 4.320 0.001 0.000 0.312 71 A C -0.818 176.783 177.584 0.029 0.000 1.113 71 A CA -0.748 51.311 52.037 0.036 0.000 0.779 71 A CB 0.961 19.981 19.000 0.033 0.000 1.307 71 A HN 0.749 nan 8.150 nan 0.000 0.436 72 I N 1.144 121.731 120.570 0.028 0.000 2.497 72 I HA 0.628 4.799 4.170 0.001 0.000 0.284 72 I C 0.382 176.518 176.117 0.032 0.000 1.060 72 I CA -0.126 61.191 61.300 0.028 0.000 1.071 72 I CB 1.918 39.934 38.000 0.026 0.000 1.216 72 I HN 0.939 nan 8.210 nan 0.000 0.442 73 G N 3.201 112.023 108.800 0.037 0.000 2.494 73 G HA2 0.358 4.319 3.960 0.001 0.000 0.308 73 G HA3 0.358 4.319 3.960 0.001 0.000 0.308 73 G C -1.244 173.688 174.900 0.055 0.000 1.263 73 G CA -0.446 44.678 45.100 0.041 0.000 0.840 73 G HN 0.263 nan 8.290 nan 0.000 0.479 74 T N 0.573 115.160 114.554 0.056 0.000 2.814 74 T HA 0.499 4.850 4.350 0.001 0.000 0.297 74 T C -0.252 174.493 174.700 0.075 0.000 0.956 74 T CA 0.092 62.236 62.100 0.074 0.000 1.123 74 T CB 1.127 70.032 68.868 0.062 0.000 0.902 74 T HN 0.522 nan 8.240 nan 0.000 0.528 75 V N 5.537 125.517 119.914 0.109 0.000 2.531 75 V HA 0.426 4.547 4.120 0.001 0.000 0.301 75 V C -0.160 176.027 176.094 0.154 0.000 1.034 75 V CA -0.903 61.455 62.300 0.097 0.000 0.865 75 V CB 1.550 33.410 31.823 0.062 0.000 0.995 75 V HN 0.724 nan 8.190 nan 0.000 0.424 76 L N 4.977 126.262 121.223 0.102 0.000 2.325 76 L HA 0.722 5.063 4.340 0.001 0.000 0.279 76 L C -0.601 176.314 176.870 0.075 0.000 1.054 76 L CA -0.801 54.100 54.840 0.103 0.000 0.804 76 L CB 1.779 43.874 42.059 0.059 0.000 1.200 76 L HN 0.328 nan 8.230 nan 0.000 0.436 77 V N 1.695 121.658 119.914 0.080 0.000 2.487 77 V HA 0.935 5.056 4.120 0.001 0.000 0.298 77 V C 0.296 176.376 176.094 -0.023 0.000 1.028 77 V CA -0.209 62.103 62.300 0.021 0.000 0.860 77 V CB 1.354 33.195 31.823 0.030 0.000 0.991 77 V HN 1.024 nan 8.190 nan 0.000 0.427 78 G N 5.091 113.873 108.800 -0.030 0.000 2.341 78 G HA2 0.448 4.408 3.960 0.001 0.000 0.299 78 G HA3 0.448 4.408 3.960 0.001 0.000 0.299 78 G C -3.145 171.738 174.900 -0.028 0.000 1.274 78 G CA -0.479 44.600 45.100 -0.035 0.000 0.853 78 G HN 0.394 nan 8.290 nan 0.000 0.493 79 P HA 0.204 nan 4.420 nan 0.000 0.218 79 P C 0.265 177.555 177.300 -0.017 0.000 1.793 79 P CA 0.189 63.278 63.100 -0.018 0.000 0.941 79 P CB -0.069 31.624 31.700 -0.012 0.000 1.919 80 T N 1.877 116.419 114.554 -0.020 0.000 2.919 80 T HA 0.202 4.553 4.350 0.001 0.000 0.302 80 T C -1.149 173.538 174.700 -0.021 0.000 1.031 80 T CA -1.469 60.617 62.100 -0.022 0.000 1.127 80 T CB 0.394 69.249 68.868 -0.023 0.000 0.952 80 T HN 0.030 nan 8.240 nan 0.000 0.540 81 P HA 0.091 nan 4.420 nan 0.000 0.220 81 P C 0.007 177.296 177.300 -0.018 0.000 1.148 81 P CA 0.460 63.549 63.100 -0.018 0.000 0.803 81 P CB 0.181 31.870 31.700 -0.019 0.000 0.782 82 V N -0.883 119.020 119.914 -0.020 0.000 3.048 82 V HA 0.320 4.440 4.120 0.001 0.000 0.303 82 V C -1.375 174.708 176.094 -0.019 0.000 1.214 82 V CA -1.167 61.122 62.300 -0.018 0.000 0.984 82 V CB 2.148 33.961 31.823 -0.017 0.000 1.054 82 V HN -0.230 nan 8.190 nan 0.000 0.430 83 N N 4.551 123.240 118.700 -0.018 0.000 2.411 83 N HA 0.300 5.041 4.740 0.001 0.000 0.261 83 N C -0.458 175.042 175.510 -0.017 0.000 1.248 83 N CA 0.567 53.605 53.050 -0.018 0.000 0.885 83 N CB 0.399 38.876 38.487 -0.018 0.000 1.062 83 N HN 0.729 nan 8.380 nan 0.000 0.471 84 I N -0.796 119.764 120.570 -0.017 0.000 2.498 84 I HA 0.467 4.638 4.170 0.001 0.000 0.290 84 I C -0.646 175.464 176.117 -0.013 0.000 1.032 84 I CA -0.982 60.308 61.300 -0.016 0.000 1.073 84 I CB 1.579 39.567 38.000 -0.020 0.000 1.251 84 I HN 0.069 nan 8.210 nan 0.000 0.426 85 I N 5.348 125.910 120.570 -0.013 0.000 2.301 85 I HA 0.468 4.639 4.170 0.001 0.000 0.292 85 I C 0.994 177.103 176.117 -0.012 0.000 1.046 85 I CA 0.154 61.448 61.300 -0.010 0.000 1.282 85 I CB 0.255 38.249 38.000 -0.010 0.000 1.409 85 I HN 0.921 nan 8.210 nan 0.000 0.484 86 G N 5.896 114.691 108.800 -0.009 0.000 2.568 86 G HA2 0.372 4.333 3.960 0.001 0.000 0.293 86 G HA3 0.372 4.333 3.960 0.001 0.000 0.293 86 G C 0.896 175.791 174.900 -0.007 0.000 1.347 86 G CA -0.520 44.574 45.100 -0.010 0.000 1.039 86 G HN 0.556 nan 8.290 nan 0.000 0.523 87 R N 0.137 120.633 120.500 -0.007 0.000 2.120 87 R HA -0.126 4.215 4.340 0.001 0.000 0.234 87 R C 2.439 178.739 176.300 0.000 0.000 1.123 87 R CA 1.408 57.505 56.100 -0.005 0.000 0.975 87 R CB -0.183 30.115 30.300 -0.004 0.000 0.866 87 R HN 0.702 nan 8.270 nan 0.000 0.446 88 N N 1.214 119.917 118.700 0.005 0.000 2.205 88 N HA -0.201 4.540 4.740 0.001 0.000 0.186 88 N C 1.525 177.042 175.510 0.011 0.000 1.015 88 N CA 1.506 54.562 53.050 0.010 0.000 0.862 88 N CB -0.235 38.261 38.487 0.016 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.245 120.983 121.223 0.008 0.000 2.425 89 L HA 0.209 4.550 4.340 0.001 0.000 0.215 89 L C 2.474 179.343 176.870 -0.000 0.000 1.065 89 L CA 0.014 54.859 54.840 0.008 0.000 0.842 89 L CB -0.175 41.890 42.059 0.009 0.000 1.033 89 L HN -0.011 nan 8.230 nan 0.000 0.474 90 L N 0.289 121.508 121.223 -0.008 0.000 2.042 90 L HA -0.214 4.127 4.340 0.001 0.000 0.210 90 L C 2.863 179.722 176.870 -0.019 0.000 1.076 90 L CA 2.068 56.896 54.840 -0.020 0.000 0.749 90 L CB -1.051 40.995 42.059 -0.021 0.000 0.893 90 L HN 0.460 nan 8.230 nan 0.000 0.432 91 T N -3.148 111.401 114.554 -0.008 0.000 2.746 91 T HA -0.251 4.100 4.350 0.001 0.000 0.267 91 T C 1.774 176.475 174.700 0.001 0.000 1.039 91 T CA 1.181 63.278 62.100 -0.004 0.000 1.142 91 T CB -0.387 68.483 68.868 0.002 0.000 0.866 91 T HN 0.385 nan 8.240 nan 0.000 0.444 92 Q N 1.066 120.870 119.800 0.007 0.000 2.124 92 Q HA 0.012 4.352 4.340 0.001 0.000 0.202 92 Q C 2.433 178.447 176.000 0.025 0.000 0.977 92 Q CA 1.589 57.403 55.803 0.018 0.000 0.850 92 Q CB -0.500 28.252 28.738 0.023 0.000 0.901 92 Q HN 0.857 nan 8.270 nan 0.000 0.429 93 I N -3.795 116.779 120.570 0.008 0.000 3.812 93 I HA 0.322 4.493 4.170 0.001 0.000 0.320 93 I C 0.751 176.834 176.117 -0.058 0.000 1.276 93 I CA 0.607 61.904 61.300 -0.005 0.000 1.164 93 I CB -0.105 37.860 38.000 -0.057 0.000 1.009 93 I HN 0.181 nan 8.210 nan 0.000 0.431 94 G N 1.499 110.281 108.800 -0.030 0.000 2.149 94 G HA2 -0.292 3.669 3.960 0.001 0.000 0.235 94 G HA3 -0.292 3.669 3.960 0.001 0.000 0.235 94 G C 0.161 175.031 174.900 -0.051 0.000 1.018 94 G CA 0.051 45.134 45.100 -0.028 0.000 0.728 94 G HN 0.579 nan 8.290 nan 0.000 0.508 95 C N 2.210 121.475 119.300 -0.058 0.000 2.499 95 C HA 0.804 5.265 4.460 0.001 0.000 0.386 95 C C 1.182 176.154 174.990 -0.030 0.000 1.293 95 C CA 0.720 59.703 59.018 -0.057 0.000 1.884 95 C CB -0.524 27.178 27.740 -0.063 0.000 2.509 95 C HN 1.011 nan 8.230 nan 0.000 0.566 96 T N 4.620 119.160 114.554 -0.022 0.000 2.916 96 T HA 0.638 4.989 4.350 0.001 0.000 0.292 96 T C -0.718 173.986 174.700 0.008 0.000 1.064 96 T CA -0.815 61.282 62.100 -0.005 0.000 1.011 96 T CB 1.035 69.900 68.868 -0.005 0.000 1.152 96 T HN 0.595 nan 8.240 nan 0.000 0.510 97 L N 1.857 123.098 121.223 0.030 0.000 2.325 97 L HA 0.578 4.918 4.340 0.001 0.000 0.279 97 L C 0.067 176.994 176.870 0.096 0.000 1.054 97 L CA -0.861 54.020 54.840 0.068 0.000 0.804 97 L CB 0.974 43.088 42.059 0.092 0.000 1.200 97 L HN 0.694 nan 8.230 nan 0.000 0.436 98 N N 3.203 121.985 118.700 0.138 0.000 2.369 98 N HA 0.590 5.331 4.740 0.001 0.000 0.287 98 N C -1.319 174.326 175.510 0.224 0.000 1.067 98 N CA -0.315 52.790 53.050 0.092 0.000 0.888 98 N CB 2.765 41.270 38.487 0.030 0.000 1.616 98 N HN 0.418 nan 8.380 nan 0.000 0.482 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574