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 2aoi_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.885 120.691 119.800 0.010 0.000 2.325 2 Q HA 0.666 5.006 4.340 -0.001 0.000 0.262 2 Q C -1.163 174.842 176.000 0.009 0.000 0.968 2 Q CA -0.544 55.264 55.803 0.007 0.000 0.877 2 Q CB 0.762 29.510 28.738 0.016 0.000 1.253 2 Q HN 0.390 nan 8.270 nan 0.000 0.448 3 I N 4.261 124.828 120.570 -0.005 0.000 2.355 3 I HA 0.248 4.418 4.170 -0.001 0.000 0.288 3 I C 0.572 176.674 176.117 -0.025 0.000 0.999 3 I CA -0.719 60.579 61.300 -0.004 0.000 1.163 3 I CB 1.663 39.655 38.000 -0.013 0.000 1.316 3 I HN 0.704 nan 8.210 nan 0.000 0.454 4 T N 3.694 118.240 114.554 -0.013 0.000 2.788 4 T HA 0.424 4.774 4.350 -0.001 0.000 0.287 4 T C 0.466 175.074 174.700 -0.153 0.000 1.007 4 T CA -0.496 61.545 62.100 -0.099 0.000 1.005 4 T CB 1.260 70.124 68.868 -0.006 0.000 1.012 4 T HN 0.496 nan 8.240 nan 0.000 0.530 5 L N -0.237 120.769 121.223 -0.360 0.000 3.066 5 L HA 0.329 4.668 4.340 -0.001 0.000 0.265 5 L C 1.146 177.869 176.870 -0.245 0.000 1.232 5 L CA -0.573 54.105 54.840 -0.270 0.000 1.031 5 L CB -0.166 41.732 42.059 -0.269 0.000 1.379 5 L HN 0.778 nan 8.230 nan 0.000 0.563 6 W N 1.119 122.413 121.300 -0.010 0.000 2.374 6 W HA -0.085 4.574 4.660 -0.001 0.000 0.288 6 W C 1.117 177.630 176.519 -0.010 0.000 1.218 6 W CA 0.343 57.682 57.345 -0.010 0.000 1.245 6 W CB 0.093 29.549 29.460 -0.007 0.000 1.126 6 W HN 0.007 nan 8.180 nan 0.000 0.545 7 K N -0.838 119.670 120.400 0.181 0.000 2.378 7 K HA 0.396 4.715 4.320 -0.001 0.000 0.244 7 K C -0.289 176.337 176.600 0.043 0.000 1.039 7 K CA -1.053 55.294 56.287 0.101 0.000 0.863 7 K CB 1.242 33.800 32.500 0.097 0.000 1.326 7 K HN -0.348 nan 8.250 nan 0.000 0.460 8 R N 2.071 122.588 120.500 0.028 0.000 2.538 8 R HA 0.046 4.386 4.340 -0.001 0.000 0.282 8 R C -1.984 174.320 176.300 0.007 0.000 1.009 8 R CA -1.007 55.098 56.100 0.008 0.000 1.063 8 R CB -0.032 30.272 30.300 0.006 0.000 0.945 8 R HN 0.298 nan 8.270 nan 0.000 0.414 9 P HA 0.063 nan 4.420 nan 0.000 0.238 9 P C -0.738 176.559 177.300 -0.004 0.000 1.794 9 P CA 0.140 63.236 63.100 -0.007 0.000 1.088 9 P CB 0.161 31.849 31.700 -0.021 0.000 1.923 10 L N 3.170 124.395 121.223 0.003 0.000 2.305 10 L HA 0.447 4.787 4.340 -0.001 0.000 0.281 10 L C 0.915 177.789 176.870 0.006 0.000 1.085 10 L CA -0.688 54.154 54.840 0.004 0.000 0.813 10 L CB 1.417 43.480 42.059 0.006 0.000 1.157 10 L HN 0.129 nan 8.230 nan 0.000 0.436 11 V N -0.583 119.334 119.914 0.005 0.000 3.102 11 V HA 0.610 4.730 4.120 -0.001 0.000 0.312 11 V C -0.119 175.980 176.094 0.009 0.000 1.135 11 V CA -0.665 61.641 62.300 0.009 0.000 1.022 11 V CB 1.944 33.772 31.823 0.009 0.000 1.056 11 V HN 0.618 nan 8.190 nan 0.000 0.436 12 T N 3.919 118.481 114.554 0.013 0.000 2.856 12 T HA 0.680 5.030 4.350 -0.001 0.000 0.292 12 T C -0.021 174.688 174.700 0.014 0.000 0.980 12 T CA 0.096 62.202 62.100 0.011 0.000 1.091 12 T CB 0.588 69.463 68.868 0.012 0.000 0.936 12 T HN 0.958 nan 8.240 nan 0.000 0.503 13 I N -0.252 120.323 120.570 0.009 0.000 2.846 13 I HA 0.791 4.961 4.170 -0.001 0.000 0.307 13 I C -0.649 175.470 176.117 0.003 0.000 1.053 13 I CA -1.285 60.020 61.300 0.009 0.000 1.050 13 I CB 2.097 40.101 38.000 0.006 0.000 1.239 13 I HN 0.326 nan 8.210 nan 0.000 0.439 14 K N 5.125 125.527 120.400 0.004 0.000 2.323 14 K HA 0.718 5.038 4.320 -0.001 0.000 0.259 14 K C -1.575 175.021 176.600 -0.007 0.000 0.947 14 K CA -0.671 55.614 56.287 -0.003 0.000 0.819 14 K CB 1.828 34.327 32.500 -0.002 0.000 1.109 14 K HN 0.783 nan 8.250 nan 0.000 0.429 15 I N 2.597 123.158 120.570 -0.016 0.000 2.649 15 I HA 0.340 4.509 4.170 -0.001 0.000 0.289 15 I C 0.143 176.237 176.117 -0.038 0.000 1.222 15 I CA 0.005 61.289 61.300 -0.026 0.000 1.046 15 I CB 1.742 39.724 38.000 -0.030 0.000 1.272 15 I HN 0.832 nan 8.210 nan 0.000 0.425 16 G N 4.650 113.423 108.800 -0.044 0.000 2.249 16 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.273 16 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.273 16 G C 1.054 175.931 174.900 -0.038 0.000 1.036 16 G CA 0.548 45.615 45.100 -0.054 0.000 0.824 16 G HN 2.129 nan 8.290 nan 0.000 0.504 17 G N -2.101 106.683 108.800 -0.027 0.000 2.168 17 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.263 17 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.263 17 G C 0.219 175.108 174.900 -0.019 0.000 0.977 17 G CA 1.290 46.378 45.100 -0.020 0.000 0.659 17 G HN 1.232 nan 8.290 nan 0.000 0.533 18 Q N -0.735 119.052 119.800 -0.023 0.000 2.345 18 Q HA 0.729 5.068 4.340 -0.001 0.000 0.268 18 Q C 0.001 175.991 176.000 -0.016 0.000 1.054 18 Q CA -0.871 54.920 55.803 -0.020 0.000 0.835 18 Q CB 1.974 30.697 28.738 -0.026 0.000 1.339 18 Q HN 0.303 nan 8.270 nan 0.000 0.447 19 L N 2.094 123.310 121.223 -0.012 0.000 2.292 19 L HA 0.503 4.842 4.340 -0.001 0.000 0.284 19 L C -0.185 176.679 176.870 -0.009 0.000 1.065 19 L CA -0.180 54.655 54.840 -0.008 0.000 0.806 19 L CB 0.628 42.684 42.059 -0.005 0.000 1.175 19 L HN 0.428 nan 8.230 nan 0.000 0.431 20 K N 2.167 122.562 120.400 -0.007 0.000 2.512 20 K HA 0.466 4.786 4.320 -0.001 0.000 0.263 20 K C -1.285 175.313 176.600 -0.004 0.000 0.966 20 K CA -1.057 55.225 56.287 -0.008 0.000 0.851 20 K CB 2.465 34.958 32.500 -0.012 0.000 1.395 20 K HN 0.336 nan 8.250 nan 0.000 0.440 21 E N 0.835 121.033 120.200 -0.003 0.000 2.216 21 E HA 0.577 4.927 4.350 -0.001 0.000 0.279 21 E C -1.030 175.569 176.600 -0.003 0.000 0.997 21 E CA -0.498 55.902 56.400 -0.001 0.000 0.817 21 E CB 1.918 31.618 29.700 -0.000 0.000 1.096 21 E HN 0.662 nan 8.360 nan 0.000 0.393 22 A N 2.402 125.221 122.820 -0.002 0.000 2.539 22 A HA 0.528 4.848 4.320 -0.001 0.000 0.296 22 A C -1.452 176.130 177.584 -0.004 0.000 1.073 22 A CA -0.729 51.306 52.037 -0.004 0.000 0.700 22 A CB 1.221 20.218 19.000 -0.003 0.000 1.296 22 A HN 0.422 nan 8.150 nan 0.000 0.405 23 L N 1.757 122.976 121.223 -0.007 0.000 2.276 23 L HA 0.512 4.851 4.340 -0.001 0.000 0.286 23 L C -0.609 176.254 176.870 -0.012 0.000 1.061 23 L CA -0.207 54.628 54.840 -0.009 0.000 0.807 23 L CB 0.563 42.615 42.059 -0.011 0.000 1.177 23 L HN 0.577 nan 8.230 nan 0.000 0.429 24 L N 5.080 126.294 121.223 -0.015 0.000 2.385 24 L HA 0.251 4.591 4.340 -0.001 0.000 0.281 24 L C -0.388 176.469 176.870 -0.022 0.000 1.106 24 L CA 0.004 54.833 54.840 -0.019 0.000 0.856 24 L CB 0.219 42.264 42.059 -0.023 0.000 1.186 24 L HN 0.586 nan 8.230 nan 0.000 0.453 25 D N 1.980 122.368 120.400 -0.020 0.000 2.446 25 D HA 0.100 4.740 4.640 -0.001 0.000 0.251 25 D C 1.177 177.465 176.300 -0.021 0.000 1.137 25 D CA -0.392 53.594 54.000 -0.022 0.000 0.890 25 D CB 1.403 42.191 40.800 -0.021 0.000 1.071 25 D HN 0.573 nan 8.370 nan 0.000 0.528 26 T N -0.330 114.210 114.554 -0.023 0.000 3.051 26 T HA 0.023 4.373 4.350 -0.001 0.000 0.269 26 T C 1.592 176.281 174.700 -0.018 0.000 1.127 26 T CA 0.609 62.698 62.100 -0.018 0.000 1.107 26 T CB 0.071 68.930 68.868 -0.016 0.000 0.898 26 T HN 0.291 nan 8.240 nan 0.000 0.517 27 G N 0.431 109.217 108.800 -0.023 0.000 3.233 27 G HA2 0.545 4.504 3.960 -0.001 0.000 0.227 27 G HA3 0.545 4.504 3.960 -0.001 0.000 0.227 27 G C 0.282 175.167 174.900 -0.025 0.000 1.175 27 G CA -0.039 45.046 45.100 -0.025 0.000 0.781 27 G HN 0.804 nan 8.290 nan 0.000 0.542 28 A N 0.145 122.953 122.820 -0.021 0.000 2.318 28 A HA 0.559 4.878 4.320 -0.001 0.000 0.317 28 A C 0.561 178.138 177.584 -0.010 0.000 1.159 28 A CA -0.532 51.494 52.037 -0.019 0.000 0.799 28 A CB 1.112 20.101 19.000 -0.018 0.000 1.194 28 A HN 0.032 nan 8.150 nan 0.000 0.479 29 D N 0.820 121.215 120.400 -0.008 0.000 2.178 29 D HA -0.033 4.606 4.640 -0.001 0.000 0.202 29 D C -0.100 176.204 176.300 0.007 0.000 0.974 29 D CA 1.524 55.524 54.000 0.001 0.000 0.841 29 D CB 0.272 41.075 40.800 0.005 0.000 0.953 29 D HN 0.617 nan 8.370 nan 0.000 0.478 30 D N -0.548 119.856 120.400 0.007 0.000 2.423 30 D HA 0.254 4.894 4.640 -0.001 0.000 0.235 30 D C -0.376 175.932 176.300 0.012 0.000 1.011 30 D CA -0.339 53.670 54.000 0.015 0.000 0.963 30 D CB 1.691 42.504 40.800 0.022 0.000 1.349 30 D HN -0.284 nan 8.370 nan 0.000 0.508 31 T N 0.651 115.216 114.554 0.019 0.000 2.744 31 T HA 0.444 4.794 4.350 -0.001 0.000 0.291 31 T C -0.148 174.565 174.700 0.021 0.000 0.957 31 T CA -0.468 61.642 62.100 0.016 0.000 1.002 31 T CB 0.780 69.659 68.868 0.019 0.000 0.919 31 T HN 0.048 nan 8.240 nan 0.000 0.468 32 V N 5.510 125.432 119.914 0.013 0.000 2.483 32 V HA 0.533 4.652 4.120 -0.001 0.000 0.297 32 V C -0.585 175.512 176.094 0.005 0.000 1.027 32 V CA -0.958 61.350 62.300 0.013 0.000 0.855 32 V CB 1.615 33.443 31.823 0.007 0.000 0.995 32 V HN 0.707 nan 8.190 nan 0.000 0.424 33 I N 3.392 123.965 120.570 0.005 0.000 2.569 33 I HA 0.435 4.604 4.170 -0.001 0.000 0.296 33 I C 0.636 176.746 176.117 -0.012 0.000 1.028 33 I CA -0.664 60.632 61.300 -0.007 0.000 1.082 33 I CB 2.121 40.112 38.000 -0.014 0.000 1.264 33 I HN 0.901 nan 8.210 nan 0.000 0.429 34 E N 4.630 124.820 120.200 -0.016 0.000 2.447 34 E HA 0.024 4.374 4.350 -0.001 0.000 0.259 34 E C -0.543 176.039 176.600 -0.029 0.000 1.196 34 E CA -0.496 55.892 56.400 -0.020 0.000 0.995 34 E CB 0.606 30.295 29.700 -0.019 0.000 0.974 34 E HN 0.328 nan 8.360 nan 0.000 0.465 35 E N 1.242 121.423 120.200 -0.032 0.000 2.558 35 E HA 0.022 4.372 4.350 -0.001 0.000 0.255 35 E C 0.119 176.690 176.600 -0.049 0.000 0.968 35 E CA 0.760 57.134 56.400 -0.043 0.000 0.939 35 E CB 0.210 29.885 29.700 -0.041 0.000 0.921 35 E HN 0.514 nan 8.360 nan 0.000 0.477 36 M N -0.732 118.828 119.600 -0.067 0.000 2.732 36 M HA 0.389 4.869 4.480 -0.001 0.000 0.272 36 M C -0.994 175.236 176.300 -0.116 0.000 1.203 36 M CA -0.856 54.397 55.300 -0.080 0.000 0.841 36 M CB 1.634 34.185 32.600 -0.080 0.000 1.685 36 M HN -0.023 nan 8.290 nan 0.000 0.492 37 S N 1.549 117.181 115.700 -0.113 0.000 2.562 37 S HA 0.819 5.289 4.470 -0.001 0.000 0.275 37 S C -0.694 173.764 174.600 -0.236 0.000 1.281 37 S CA -0.645 57.471 58.200 -0.141 0.000 1.045 37 S CB 0.669 63.824 63.200 -0.077 0.000 0.962 37 S HN 0.504 nan 8.310 nan 0.000 0.503 38 L N 3.385 124.374 121.223 -0.391 0.000 2.409 38 L HA 0.547 4.886 4.340 -0.001 0.000 0.262 38 L C -2.246 174.452 176.870 -0.286 0.000 0.992 38 L CA -2.107 52.437 54.840 -0.493 0.000 0.817 38 L CB 2.300 43.777 42.059 -0.971 0.000 1.350 38 L HN 0.438 nan 8.230 nan 0.000 0.411 39 P HA 0.429 nan 4.420 nan 0.000 0.276 39 P C -0.031 177.378 177.300 0.183 0.000 1.244 39 P CA 0.246 63.372 63.100 0.043 0.000 0.801 39 P CB 1.338 33.053 31.700 0.024 0.000 1.006 40 G N 1.281 110.210 108.800 0.216 0.000 2.685 40 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.387 40 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.387 40 G C -0.518 174.553 174.900 0.286 0.000 1.324 40 G CA -0.375 44.859 45.100 0.223 0.000 0.878 40 G HN 0.960 nan 8.290 nan 0.000 0.527 41 R N -0.334 120.257 120.500 0.152 0.000 2.615 41 R HA 0.716 5.056 4.340 -0.001 0.000 0.270 41 R C 0.558 176.869 176.300 0.019 0.000 1.081 41 R CA 0.039 56.160 56.100 0.036 0.000 1.154 41 R CB 0.757 31.012 30.300 -0.076 0.000 1.063 41 R HN 1.268 nan 8.270 nan 0.000 0.519 42 W N -0.186 120.973 121.300 -0.236 0.000 3.047 42 W HA 0.564 5.224 4.660 0.001 0.000 0.341 42 W C -1.666 174.705 176.519 -0.247 0.000 1.225 42 W CA -1.288 55.788 57.345 -0.449 0.000 1.150 42 W CB 1.013 29.896 29.460 -0.961 0.000 1.470 42 W HN 0.775 nan 8.180 nan 0.000 0.578 43 K N 0.977 121.438 120.400 0.101 0.000 2.508 43 K HA 0.589 4.909 4.320 -0.001 0.000 0.260 43 K C -2.987 173.798 176.600 0.310 0.000 0.949 43 K CA -1.868 54.434 56.287 0.025 0.000 0.834 43 K CB 2.556 35.018 32.500 -0.063 0.000 1.365 43 K HN 0.010 nan 8.250 nan 0.000 0.437 44 P HA 0.170 nan 4.420 nan 0.000 0.275 44 P C -1.305 176.069 177.300 0.123 0.000 1.228 44 P CA -0.252 63.000 63.100 0.252 0.000 0.786 44 P CB 1.047 32.888 31.700 0.234 0.000 0.927 45 K N 1.920 122.381 120.400 0.102 0.000 2.532 45 K HA 0.511 4.830 4.320 -0.001 0.000 0.265 45 K C -0.995 175.656 176.600 0.085 0.000 0.948 45 K CA -0.780 55.555 56.287 0.080 0.000 0.842 45 K CB 1.548 34.095 32.500 0.077 0.000 1.392 45 K HN 0.321 nan 8.250 nan 0.000 0.436 46 M N 5.155 124.812 119.600 0.095 0.000 2.205 46 M HA 0.418 4.898 4.480 -0.001 0.000 0.344 46 M C -0.233 176.223 176.300 0.260 0.000 1.085 46 M CA -0.687 54.708 55.300 0.159 0.000 1.001 46 M CB 0.668 33.319 32.600 0.084 0.000 1.626 46 M HN 0.579 nan 8.290 nan 0.000 0.442 47 I N -0.376 120.354 120.570 0.266 0.000 2.740 47 I HA 1.019 5.188 4.170 -0.001 0.000 0.303 47 I C -0.073 176.031 176.117 -0.021 0.000 1.044 47 I CA -0.806 60.594 61.300 0.166 0.000 1.064 47 I CB 2.363 40.399 38.000 0.060 0.000 1.249 47 I HN 0.618 nan 8.210 nan 0.000 0.433 48 G N 1.714 110.291 108.800 -0.371 0.000 2.498 48 G HA2 0.830 4.790 3.960 -0.001 0.000 0.312 48 G HA3 0.830 4.790 3.960 -0.001 0.000 0.312 48 G C -0.706 173.925 174.900 -0.449 0.000 1.230 48 G CA -0.489 44.057 45.100 -0.924 0.000 0.968 48 G HN 1.151 nan 8.290 nan 0.000 0.481 49 G N -0.934 107.627 108.800 -0.398 0.000 2.604 49 G HA2 0.434 4.394 3.960 -0.001 0.000 0.242 49 G HA3 0.434 4.394 3.960 -0.001 0.000 0.242 49 G C -0.917 173.877 174.900 -0.175 0.000 1.208 49 G CA -0.857 44.110 45.100 -0.222 0.000 0.912 49 G HN 0.690 nan 8.290 nan 0.000 0.502 50 I N 1.535 122.040 120.570 -0.108 0.000 2.634 50 I HA 0.355 4.524 4.170 -0.001 0.000 0.284 50 I C 1.598 177.674 176.117 -0.068 0.000 1.124 50 I CA 1.837 63.090 61.300 -0.077 0.000 1.417 50 I CB 1.138 39.107 38.000 -0.052 0.000 1.396 50 I HN 1.292 nan 8.210 nan 0.000 0.571 51 G N 3.468 112.240 108.800 -0.047 0.000 2.268 51 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.240 51 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.240 51 G C 0.566 175.452 174.900 -0.023 0.000 1.010 51 G CA -0.100 44.983 45.100 -0.028 0.000 0.618 51 G HN 1.577 nan 8.290 nan 0.000 0.516 52 G N -1.179 107.580 108.800 -0.068 0.000 2.341 52 G HA2 0.372 4.332 3.960 -0.001 0.000 0.196 52 G HA3 0.372 4.332 3.960 -0.001 0.000 0.196 52 G C -0.505 174.302 174.900 -0.154 0.000 1.231 52 G CA -0.083 45.005 45.100 -0.021 0.000 1.155 52 G HN 1.158 nan 8.290 nan 0.000 0.529 53 F N 0.945 120.896 119.950 0.003 0.000 2.507 53 F HA 0.825 5.352 4.527 -0.001 0.000 0.327 53 F C 0.943 176.745 175.800 0.003 0.000 1.068 53 F CA -0.416 57.586 58.000 0.004 0.000 0.965 53 F CB 1.889 40.892 39.000 0.006 0.000 1.192 53 F HN 0.660 nan 8.300 nan 0.000 0.476 54 I N -0.702 119.976 120.570 0.180 0.000 2.785 54 I HA 0.578 4.748 4.170 -0.001 0.000 0.302 54 I C -1.153 175.033 176.117 0.115 0.000 1.069 54 I CA -1.132 60.235 61.300 0.110 0.000 1.045 54 I CB 2.237 40.268 38.000 0.051 0.000 1.236 54 I HN 0.488 nan 8.210 nan 0.000 0.429 55 K N 4.274 124.719 120.400 0.075 0.000 2.201 55 K HA 0.667 4.987 4.320 -0.001 0.000 0.278 55 K C -0.829 175.791 176.600 0.033 0.000 1.027 55 K CA -0.567 55.756 56.287 0.060 0.000 0.909 55 K CB 1.495 34.023 32.500 0.046 0.000 1.062 55 K HN 0.693 nan 8.250 nan 0.000 0.465 56 V N 0.714 120.648 119.914 0.034 0.000 3.141 56 V HA 0.636 4.756 4.120 -0.001 0.000 0.312 56 V C -1.012 175.075 176.094 -0.012 0.000 1.157 56 V CA -1.268 61.036 62.300 0.007 0.000 1.041 56 V CB 1.785 33.626 31.823 0.029 0.000 1.071 56 V HN 0.787 nan 8.190 nan 0.000 0.441 57 R N 1.426 121.881 120.500 -0.076 0.000 2.338 57 R HA 0.491 4.831 4.340 -0.001 0.000 0.317 57 R C -0.710 175.571 176.300 -0.031 0.000 0.968 57 R CA -0.455 55.559 56.100 -0.143 0.000 0.849 57 R CB 1.829 31.783 30.300 -0.577 0.000 1.128 57 R HN 0.887 nan 8.270 nan 0.000 0.448 58 Q N 3.401 123.208 119.800 0.012 0.000 2.303 58 Q HA 0.212 4.552 4.340 -0.001 0.000 0.257 58 Q C -1.436 174.524 176.000 -0.067 0.000 0.941 58 Q CA -0.415 55.409 55.803 0.035 0.000 0.931 58 Q CB 0.737 29.511 28.738 0.059 0.000 1.215 58 Q HN 0.513 nan 8.270 nan 0.000 0.437 59 Y N 2.211 122.581 120.300 0.118 0.000 2.377 59 Y HA 0.348 4.898 4.550 -0.001 0.000 0.339 59 Y C -0.195 175.750 175.900 0.075 0.000 1.011 59 Y CA -0.761 57.407 58.100 0.113 0.000 1.093 59 Y CB 1.625 40.136 38.460 0.085 0.000 1.201 59 Y HN 0.597 nan 8.280 nan 0.000 0.455 60 D N 1.874 122.399 120.400 0.209 0.000 2.326 60 D HA 0.209 4.848 4.640 -0.001 0.000 0.248 60 D C -0.459 175.910 176.300 0.116 0.000 1.001 60 D CA -0.259 53.818 54.000 0.129 0.000 0.961 60 D CB 1.214 42.064 40.800 0.084 0.000 1.183 60 D HN 0.474 nan 8.370 nan 0.000 0.502 61 Q N -0.009 119.839 119.800 0.080 0.000 2.463 61 Q HA -0.163 4.177 4.340 -0.001 0.000 0.299 61 Q C -0.548 175.487 176.000 0.059 0.000 1.353 61 Q CA 0.634 56.473 55.803 0.061 0.000 0.828 61 Q CB -1.399 27.372 28.738 0.054 0.000 1.157 61 Q HN 0.397 nan 8.270 nan 0.000 0.436 62 I N 1.180 121.785 120.570 0.059 0.000 2.331 62 I HA 0.361 4.530 4.170 -0.001 0.000 0.292 62 I C 1.122 177.253 176.117 0.024 0.000 0.998 62 I CA -0.875 60.447 61.300 0.037 0.000 1.267 62 I CB 0.969 38.988 38.000 0.033 0.000 1.386 62 I HN 0.109 nan 8.210 nan 0.000 0.476 63 I N 6.983 127.561 120.570 0.014 0.000 2.396 63 I HA 0.412 4.582 4.170 -0.001 0.000 0.292 63 I C 0.015 176.136 176.117 0.007 0.000 0.999 63 I CA -0.268 61.040 61.300 0.013 0.000 1.310 63 I CB 1.654 39.661 38.000 0.011 0.000 1.404 63 I HN 0.433 nan 8.210 nan 0.000 0.496 64 I N 4.915 125.492 120.570 0.012 0.000 2.730 64 I HA 0.334 4.504 4.170 -0.001 0.000 0.298 64 I C -0.819 175.310 176.117 0.020 0.000 1.089 64 I CA -0.416 60.890 61.300 0.011 0.000 1.041 64 I CB 2.246 40.253 38.000 0.012 0.000 1.235 64 I HN 0.612 nan 8.210 nan 0.000 0.423 65 E N 7.224 127.436 120.200 0.019 0.000 2.129 65 E HA 0.473 4.822 4.350 -0.001 0.000 0.268 65 E C -1.523 175.100 176.600 0.039 0.000 0.900 65 E CA -0.596 55.823 56.400 0.031 0.000 0.755 65 E CB 1.266 30.977 29.700 0.018 0.000 1.117 65 E HN 0.471 nan 8.360 nan 0.000 0.410 66 I N 3.961 124.569 120.570 0.063 0.000 2.354 66 I HA 0.300 4.469 4.170 -0.001 0.000 0.286 66 I C 0.495 176.667 176.117 0.091 0.000 1.007 66 I CA -0.356 60.977 61.300 0.056 0.000 1.167 66 I CB 1.586 39.608 38.000 0.036 0.000 1.320 66 I HN 0.800 nan 8.210 nan 0.000 0.458 67 A N 4.965 127.827 122.820 0.071 0.000 2.704 67 A HA -0.120 4.200 4.320 -0.001 0.000 0.299 67 A C 1.498 179.182 177.584 0.167 0.000 1.507 67 A CA 1.020 53.114 52.037 0.095 0.000 0.776 67 A CB -1.822 17.223 19.000 0.076 0.000 1.027 67 A HN 1.759 nan 8.150 nan 0.000 0.475 68 G N -2.449 106.414 108.800 0.106 0.000 2.175 68 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.244 68 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.244 68 G C -0.097 174.779 174.900 -0.040 0.000 0.982 68 G CA 0.531 45.651 45.100 0.034 0.000 0.641 68 G HN 1.515 nan 8.290 nan 0.000 0.527 69 H N 0.985 120.056 119.070 0.002 0.000 2.511 69 H HA 0.371 4.926 4.556 -0.001 0.000 0.328 69 H C 0.072 175.401 175.328 0.002 0.000 1.044 69 H CA -0.538 55.511 56.048 0.002 0.000 1.212 69 H CB 1.111 30.875 29.762 0.003 0.000 1.428 69 H HN 0.234 nan 8.280 nan 0.000 0.483 70 K N 1.800 122.244 120.400 0.074 0.000 2.218 70 K HA 0.601 4.920 4.320 -0.001 0.000 0.276 70 K C -0.411 176.222 176.600 0.055 0.000 1.022 70 K CA -0.409 55.906 56.287 0.048 0.000 0.946 70 K CB 1.240 33.751 32.500 0.019 0.000 1.000 70 K HN 0.608 nan 8.250 nan 0.000 0.468 71 A N 2.578 125.422 122.820 0.041 0.000 2.606 71 A HA 0.664 4.984 4.320 -0.001 0.000 0.293 71 A C -1.654 175.946 177.584 0.028 0.000 1.082 71 A CA -0.746 51.313 52.037 0.036 0.000 0.685 71 A CB 1.121 20.143 19.000 0.036 0.000 1.284 71 A HN 0.740 nan 8.150 nan 0.000 0.408 72 I N 0.457 121.043 120.570 0.027 0.000 2.608 72 I HA 0.807 4.977 4.170 -0.001 0.000 0.295 72 I C 0.183 176.318 176.117 0.030 0.000 1.049 72 I CA 0.215 61.532 61.300 0.027 0.000 1.063 72 I CB 2.178 40.193 38.000 0.026 0.000 1.248 72 I HN 1.263 nan 8.210 nan 0.000 0.424 73 G N 3.441 112.262 108.800 0.035 0.000 2.341 73 G HA2 0.219 4.179 3.960 -0.001 0.000 0.299 73 G HA3 0.219 4.179 3.960 -0.001 0.000 0.299 73 G C -1.359 173.573 174.900 0.053 0.000 1.274 73 G CA -0.602 44.522 45.100 0.039 0.000 0.853 73 G HN 0.467 nan 8.290 nan 0.000 0.493 74 T N 0.245 114.833 114.554 0.057 0.000 2.884 74 T HA 0.510 4.860 4.350 -0.001 0.000 0.298 74 T C -0.157 174.589 174.700 0.077 0.000 0.998 74 T CA 0.059 62.205 62.100 0.077 0.000 1.124 74 T CB 1.268 70.176 68.868 0.067 0.000 0.931 74 T HN 0.613 nan 8.240 nan 0.000 0.531 75 V N 5.050 125.029 119.914 0.109 0.000 2.531 75 V HA 0.421 4.541 4.120 -0.001 0.000 0.301 75 V C -0.228 175.956 176.094 0.151 0.000 1.034 75 V CA -0.883 61.477 62.300 0.100 0.000 0.865 75 V CB 1.601 33.464 31.823 0.067 0.000 0.995 75 V HN 0.705 nan 8.190 nan 0.000 0.424 76 L N 5.061 126.347 121.223 0.104 0.000 2.307 76 L HA 0.695 5.035 4.340 -0.001 0.000 0.282 76 L C -0.616 176.304 176.870 0.084 0.000 1.051 76 L CA -0.766 54.135 54.840 0.103 0.000 0.804 76 L CB 1.757 43.855 42.059 0.065 0.000 1.197 76 L HN 0.331 nan 8.230 nan 0.000 0.431 77 V N 2.033 122.002 119.914 0.093 0.000 2.487 77 V HA 0.938 5.058 4.120 -0.001 0.000 0.298 77 V C 0.344 176.438 176.094 -0.001 0.000 1.028 77 V CA -0.204 62.123 62.300 0.044 0.000 0.860 77 V CB 1.329 33.190 31.823 0.063 0.000 0.991 77 V HN 1.033 nan 8.190 nan 0.000 0.427 78 G N 5.199 113.992 108.800 -0.012 0.000 2.325 78 G HA2 0.398 4.357 3.960 -0.001 0.000 0.295 78 G HA3 0.398 4.357 3.960 -0.001 0.000 0.295 78 G C -3.127 171.765 174.900 -0.014 0.000 1.274 78 G CA -0.447 44.641 45.100 -0.021 0.000 0.857 78 G HN 0.390 nan 8.290 nan 0.000 0.499 79 P HA 0.198 nan 4.420 nan 0.000 0.218 79 P C 0.218 177.515 177.300 -0.005 0.000 1.793 79 P CA 0.253 63.349 63.100 -0.007 0.000 0.941 79 P CB -0.108 31.590 31.700 -0.004 0.000 1.919 80 T N 2.048 116.598 114.554 -0.007 0.000 2.884 80 T HA 0.241 4.591 4.350 -0.001 0.000 0.298 80 T C -1.105 173.590 174.700 -0.009 0.000 0.998 80 T CA -1.563 60.532 62.100 -0.008 0.000 1.124 80 T CB 0.511 69.374 68.868 -0.008 0.000 0.931 80 T HN 0.058 nan 8.240 nan 0.000 0.531 81 P HA 0.134 nan 4.420 nan 0.000 0.229 81 P C -0.368 176.926 177.300 -0.010 0.000 1.160 81 P CA 0.385 63.480 63.100 -0.010 0.000 0.777 81 P CB 0.218 31.912 31.700 -0.010 0.000 0.814 82 V N 0.471 120.379 119.914 -0.011 0.000 2.760 82 V HA 0.233 4.353 4.120 -0.001 0.000 0.309 82 V C -0.349 175.739 176.094 -0.010 0.000 1.077 82 V CA -1.102 61.192 62.300 -0.010 0.000 0.910 82 V CB 2.045 33.861 31.823 -0.011 0.000 1.008 82 V HN -0.114 nan 8.190 nan 0.000 0.424 83 N N 4.813 123.508 118.700 -0.009 0.000 2.468 83 N HA 0.370 5.110 4.740 -0.001 0.000 0.265 83 N C -0.445 175.060 175.510 -0.008 0.000 1.199 83 N CA 0.147 53.192 53.050 -0.008 0.000 0.928 83 N CB 0.959 39.441 38.487 -0.008 0.000 1.059 83 N HN 0.786 nan 8.380 nan 0.000 0.467 84 I N -0.953 119.613 120.570 -0.007 0.000 2.498 84 I HA 0.476 4.646 4.170 -0.001 0.000 0.290 84 I C -0.775 175.340 176.117 -0.004 0.000 1.032 84 I CA -0.992 60.304 61.300 -0.008 0.000 1.073 84 I CB 1.695 39.688 38.000 -0.011 0.000 1.251 84 I HN 0.046 nan 8.210 nan 0.000 0.426 85 I N 5.431 125.998 120.570 -0.006 0.000 2.297 85 I HA 0.474 4.644 4.170 -0.001 0.000 0.291 85 I C 0.928 177.041 176.117 -0.006 0.000 1.033 85 I CA 0.083 61.381 61.300 -0.004 0.000 1.253 85 I CB 0.509 38.506 38.000 -0.005 0.000 1.396 85 I HN 0.886 nan 8.210 nan 0.000 0.476 86 G N 5.747 114.546 108.800 -0.002 0.000 2.557 86 G HA2 0.403 4.363 3.960 -0.001 0.000 0.302 86 G HA3 0.403 4.363 3.960 -0.001 0.000 0.302 86 G C 0.846 175.745 174.900 -0.002 0.000 1.311 86 G CA -0.537 44.561 45.100 -0.003 0.000 1.030 86 G HN 0.553 nan 8.290 nan 0.000 0.509 87 R N 0.129 120.628 120.500 -0.002 0.000 2.152 87 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 87 R C 2.353 178.655 176.300 0.004 0.000 1.117 87 R CA 1.328 57.428 56.100 -0.001 0.000 0.981 87 R CB -0.151 30.149 30.300 -0.000 0.000 0.870 87 R HN 0.698 nan 8.270 nan 0.000 0.451 88 N N 1.207 119.912 118.700 0.008 0.000 2.272 88 N HA -0.190 4.550 4.740 -0.001 0.000 0.185 88 N C 1.432 176.949 175.510 0.013 0.000 1.014 88 N CA 1.414 54.472 53.050 0.013 0.000 0.870 88 N CB -0.128 38.370 38.487 0.019 0.000 0.975 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 L N -0.394 120.835 121.223 0.010 0.000 2.537 89 L HA 0.241 4.581 4.340 -0.001 0.000 0.224 89 L C 2.360 179.231 176.870 0.002 0.000 1.065 89 L CA -0.077 54.769 54.840 0.010 0.000 0.860 89 L CB -0.064 42.003 42.059 0.013 0.000 1.086 89 L HN -0.042 nan 8.230 nan 0.000 0.482 90 L N 0.352 121.572 121.223 -0.005 0.000 2.042 90 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 90 L C 2.854 179.714 176.870 -0.016 0.000 1.076 90 L CA 2.099 56.929 54.840 -0.017 0.000 0.749 90 L CB -1.019 41.029 42.059 -0.018 0.000 0.893 90 L HN 0.461 nan 8.230 nan 0.000 0.432 91 T N -3.410 111.140 114.554 -0.007 0.000 2.720 91 T HA -0.236 4.114 4.350 -0.001 0.000 0.268 91 T C 1.828 176.527 174.700 -0.001 0.000 1.037 91 T CA 1.000 63.098 62.100 -0.004 0.000 1.144 91 T CB -0.276 68.593 68.868 0.001 0.000 0.864 91 T HN 0.259 nan 8.240 nan 0.000 0.444 92 Q N 1.335 121.138 119.800 0.005 0.000 2.230 92 Q HA 0.128 4.468 4.340 -0.001 0.000 0.202 92 Q C 2.462 178.475 176.000 0.022 0.000 0.963 92 Q CA 1.106 56.919 55.803 0.016 0.000 0.866 92 Q CB -0.463 28.288 28.738 0.021 0.000 0.931 92 Q HN 0.914 nan 8.270 nan 0.000 0.452 93 I N -3.948 116.625 120.570 0.005 0.000 3.793 93 I HA 0.334 4.504 4.170 -0.001 0.000 0.315 93 I C 0.845 176.928 176.117 -0.056 0.000 1.275 93 I CA 0.671 61.965 61.300 -0.010 0.000 1.214 93 I CB -0.124 37.837 38.000 -0.065 0.000 1.018 93 I HN 0.128 nan 8.210 nan 0.000 0.439 94 G N 1.659 110.440 108.800 -0.031 0.000 2.137 94 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.237 94 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.237 94 G C 0.315 175.184 174.900 -0.051 0.000 1.002 94 G CA -0.028 45.053 45.100 -0.031 0.000 0.702 94 G HN 0.932 nan 8.290 nan 0.000 0.515 95 A N 0.355 123.140 122.820 -0.058 0.000 2.409 95 A HA 0.800 5.120 4.320 -0.001 0.000 0.262 95 A C 0.785 178.349 177.584 -0.032 0.000 1.113 95 A CA 1.087 53.090 52.037 -0.057 0.000 0.790 95 A CB 0.458 19.422 19.000 -0.060 0.000 1.046 95 A HN 1.817 nan 8.150 nan 0.000 0.496 96 T N 0.001 114.538 114.554 -0.027 0.000 2.906 96 T HA 0.606 4.956 4.350 -0.001 0.000 0.295 96 T C -0.732 173.967 174.700 -0.002 0.000 1.075 96 T CA -0.768 61.324 62.100 -0.014 0.000 1.005 96 T CB 1.079 69.937 68.868 -0.017 0.000 1.136 96 T HN 0.497 nan 8.240 nan 0.000 0.498 97 L N 2.331 123.566 121.223 0.020 0.000 2.289 97 L HA 0.550 4.890 4.340 -0.001 0.000 0.285 97 L C -0.524 176.394 176.870 0.080 0.000 1.049 97 L CA -0.326 54.551 54.840 0.062 0.000 0.804 97 L CB 0.633 42.749 42.059 0.094 0.000 1.195 97 L HN 0.721 nan 8.230 nan 0.000 0.428 98 N N 5.241 124.001 118.700 0.101 0.000 2.295 98 N HA 0.633 5.373 4.740 -0.001 0.000 0.293 98 N C -1.265 174.353 175.510 0.179 0.000 1.040 98 N CA -0.186 52.892 53.050 0.047 0.000 0.840 98 N CB 2.387 40.874 38.487 0.001 0.000 1.468 98 N HN 0.482 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574