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 1i85_1_D DATA FIRST_RESID 3 DATA SEQUENCE MHVAQPAVVL ASSRGIASFV cEYAXXXXAT EVRVTVLRQX XXQVTEVcAA DATA SEQUENCE TYMMGNELTF LDDSIcTGTS SGNQVNLTIQ GLRAMDTGLY IcKVELMYPP DATA SEQUENCE PYYLGIGNGT QIYVIDPE 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.328 176.300 0.047 0.000 1.140 3 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 3 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 4 H N 0.282 119.333 119.070 -0.032 0.000 3.273 4 H HA 0.557 5.113 4.556 0.000 0.000 0.312 4 H C -2.388 172.964 175.328 0.040 0.000 1.301 4 H CA -0.354 55.693 56.048 -0.001 0.000 1.578 4 H CB 0.993 30.747 29.762 -0.013 0.000 2.161 4 H HN 0.263 nan 8.280 nan 0.000 0.399 5 V N 3.943 123.572 119.914 -0.475 0.000 2.427 5 V HA 0.899 5.019 4.120 0.000 0.000 0.286 5 V C 0.275 176.039 176.094 -0.550 0.000 1.034 5 V CA 0.162 62.263 62.300 -0.332 0.000 0.893 5 V CB 1.074 32.842 31.823 -0.092 0.000 0.982 5 V HN 0.961 nan 8.190 nan 0.000 0.452 6 A N 4.812 127.433 122.820 -0.331 0.000 2.498 6 A HA 0.929 5.249 4.320 0.000 0.000 0.298 6 A C -0.764 176.795 177.584 -0.041 0.000 1.075 6 A CA -0.641 51.296 52.037 -0.167 0.000 0.714 6 A CB 2.159 21.158 19.000 -0.001 0.000 1.299 6 A HN 0.833 nan 8.150 nan 0.000 0.407 7 Q N -0.120 119.670 119.800 -0.018 0.000 2.893 7 Q HA 0.637 4.977 4.340 0.000 0.000 0.331 7 Q C -2.833 173.173 176.000 0.010 0.000 0.893 7 Q CA -1.973 53.838 55.803 0.014 0.000 0.783 7 Q CB -0.010 28.714 28.738 -0.024 0.000 1.440 7 Q HN 0.379 nan 8.270 nan 0.000 0.508 8 P HA 0.093 nan 4.420 nan 0.000 0.268 8 P C -0.110 177.180 177.300 -0.017 0.000 1.205 8 P CA 0.623 63.739 63.100 0.026 0.000 0.771 8 P CB 0.714 32.457 31.700 0.072 0.000 0.858 9 A N 2.922 125.742 122.820 0.001 0.000 1.859 9 A HA -0.052 4.268 4.320 0.000 0.000 0.217 9 A C 0.906 178.480 177.584 -0.017 0.000 1.198 9 A CA 1.875 53.910 52.037 -0.004 0.000 0.629 9 A CB -0.602 18.406 19.000 0.014 0.000 0.830 9 A HN 0.459 nan 8.150 nan 0.000 0.446 10 V N -2.211 117.704 119.914 0.002 0.000 3.120 10 V HA 0.590 4.710 4.120 0.000 0.000 0.303 10 V C -1.657 174.452 176.094 0.026 0.000 1.238 10 V CA -0.541 61.761 62.300 0.004 0.000 1.008 10 V CB 2.350 34.208 31.823 0.058 0.000 1.064 10 V HN 0.316 nan 8.190 nan 0.000 0.434 11 V N 5.040 124.968 119.914 0.022 0.000 3.087 11 V HA 0.617 4.737 4.120 0.000 0.000 0.306 11 V C -1.518 174.611 176.094 0.059 0.000 1.187 11 V CA -0.688 61.641 62.300 0.048 0.000 0.999 11 V CB 2.064 33.931 31.823 0.073 0.000 1.049 11 V HN 0.675 nan 8.190 nan 0.000 0.431 12 L N 2.892 124.153 121.223 0.063 0.000 2.342 12 L HA 0.787 5.127 4.340 0.000 0.000 0.276 12 L C 0.549 177.439 176.870 0.035 0.000 0.997 12 L CA -0.096 54.786 54.840 0.071 0.000 0.838 12 L CB 1.273 43.377 42.059 0.074 0.000 1.224 12 L HN 0.879 nan 8.230 nan 0.000 0.416 13 A N 2.544 125.376 122.820 0.020 0.000 2.507 13 A HA 0.383 4.703 4.320 0.000 0.000 0.235 13 A C 0.802 178.386 177.584 0.000 0.000 1.070 13 A CA 0.354 52.388 52.037 -0.005 0.000 0.768 13 A CB 0.192 19.178 19.000 -0.023 0.000 1.011 13 A HN 0.694 nan 8.150 nan 0.000 0.502 14 S N -0.204 115.490 115.700 -0.011 0.000 2.633 14 S HA 0.208 4.678 4.470 0.000 0.000 0.257 14 S C 1.698 176.294 174.600 -0.006 0.000 1.265 14 S CA 0.139 58.334 58.200 -0.008 0.000 0.980 14 S CB 0.233 63.424 63.200 -0.016 0.000 1.017 14 S HN 1.384 nan 8.310 nan 0.000 0.577 15 S N 1.009 116.706 115.700 -0.005 0.000 2.474 15 S HA -0.018 4.452 4.470 0.000 0.000 0.235 15 S C 1.371 175.968 174.600 -0.006 0.000 0.997 15 S CA 0.604 58.802 58.200 -0.004 0.000 0.949 15 S CB -0.319 62.879 63.200 -0.004 0.000 0.766 15 S HN 0.680 nan 8.310 nan 0.000 0.517 16 R N 0.725 121.219 120.500 -0.010 0.000 2.290 16 R HA 0.409 4.749 4.340 0.000 0.000 0.197 16 R C 1.402 177.693 176.300 -0.015 0.000 0.913 16 R CA 0.609 56.701 56.100 -0.012 0.000 1.040 16 R CB 0.086 30.377 30.300 -0.016 0.000 0.992 16 R HN 0.491 nan 8.270 nan 0.000 0.500 17 G N 0.655 109.444 108.800 -0.018 0.000 2.141 17 G HA2 -0.168 3.792 3.960 0.000 0.000 0.164 17 G HA3 -0.168 3.792 3.960 0.000 0.000 0.164 17 G C -0.214 174.661 174.900 -0.041 0.000 1.009 17 G CA -0.618 44.468 45.100 -0.023 0.000 0.677 17 G HN 0.164 nan 8.290 nan 0.000 0.508 18 I N 1.460 122.004 120.570 -0.044 0.000 2.337 18 I HA 0.611 4.781 4.170 0.000 0.000 0.285 18 I C 0.566 176.643 176.117 -0.067 0.000 1.041 18 I CA -0.514 60.748 61.300 -0.062 0.000 1.199 18 I CB 1.498 39.463 38.000 -0.058 0.000 1.370 18 I HN 0.281 nan 8.210 nan 0.000 0.470 19 A N 4.531 127.297 122.820 -0.089 0.000 2.303 19 A HA 0.717 5.037 4.320 0.000 0.000 0.320 19 A C -0.239 177.264 177.584 -0.135 0.000 1.192 19 A CA -0.465 51.526 52.037 -0.077 0.000 0.821 19 A CB 1.354 20.310 19.000 -0.073 0.000 1.188 19 A HN 0.567 nan 8.150 nan 0.000 0.492 20 S N 2.876 118.501 115.700 -0.124 0.000 2.707 20 S HA 0.765 5.235 4.470 0.000 0.000 0.303 20 S C -0.588 173.912 174.600 -0.167 0.000 1.132 20 S CA -0.657 57.388 58.200 -0.260 0.000 1.046 20 S CB -0.049 63.031 63.200 -0.201 0.000 1.004 20 S HN 0.946 nan 8.310 nan 0.000 0.483 21 F N 2.426 122.337 119.950 -0.065 0.000 2.585 21 F HA 0.911 5.438 4.527 0.000 0.000 0.350 21 F C -0.726 175.055 175.800 -0.031 0.000 1.074 21 F CA -1.373 56.601 58.000 -0.044 0.000 1.032 21 F CB 0.641 39.616 39.000 -0.042 0.000 1.330 21 F HN 0.180 nan 8.300 nan 0.000 0.495 22 V N 1.188 121.254 119.914 0.255 0.000 2.376 22 V HA 0.263 4.383 4.120 0.000 0.000 0.287 22 V C -0.905 175.317 176.094 0.212 0.000 1.015 22 V CA -0.777 61.607 62.300 0.141 0.000 0.834 22 V CB 0.949 32.812 31.823 0.067 0.000 1.001 22 V HN 1.026 nan 8.190 nan 0.000 0.428 23 c N 6.524 125.263 118.600 0.233 0.000 2.255 23 c HA 0.699 5.269 4.570 0.000 0.000 0.326 23 c C 0.283 174.462 174.090 0.149 0.000 1.258 23 c CA -0.366 56.096 56.329 0.222 0.000 1.676 23 c CB -0.497 42.204 42.510 0.318 0.000 2.314 23 c HN 1.028 nan 8.230 nan 0.000 0.509 24 E N 5.499 125.743 120.200 0.074 0.000 2.222 24 E HA 0.670 5.020 4.350 0.000 0.000 0.267 24 E C -1.486 175.105 176.600 -0.015 0.000 0.884 24 E CA -0.567 55.806 56.400 -0.045 0.000 0.764 24 E CB 1.304 30.957 29.700 -0.079 0.000 1.169 24 E HN 0.719 nan 8.360 nan 0.000 0.413 25 Y N 0.671 120.979 120.300 0.014 0.000 2.562 25 Y HA 0.860 5.410 4.550 -0.000 0.000 0.343 25 Y C -0.476 175.423 175.900 -0.001 0.000 1.025 25 Y CA -1.254 56.837 58.100 -0.015 0.000 1.082 25 Y CB 1.101 39.554 38.460 -0.012 0.000 1.264 25 Y HN 0.703 nan 8.280 nan 0.000 0.478 32 T N -3.506 111.042 114.554 -0.010 0.000 3.265 32 T HA 0.291 4.641 4.350 0.000 0.000 0.263 32 T C 0.229 174.875 174.700 -0.090 0.000 0.862 32 T CA 0.733 62.820 62.100 -0.023 0.000 0.900 32 T CB 0.020 68.893 68.868 0.008 0.000 1.260 32 T HN 0.242 nan 8.240 nan 0.000 0.547 33 E N 2.133 122.282 120.200 -0.084 0.000 2.173 33 E HA 0.555 4.905 4.350 0.000 0.000 0.249 33 E C -0.933 175.538 176.600 -0.215 0.000 0.923 33 E CA -0.452 55.858 56.400 -0.150 0.000 0.754 33 E CB 1.101 30.786 29.700 -0.026 0.000 1.177 33 E HN 0.294 nan 8.360 nan 0.000 0.430 34 V N 3.509 123.156 119.914 -0.446 0.000 2.997 34 V HA 0.487 4.607 4.120 0.000 0.000 0.311 34 V C 0.203 176.152 176.094 -0.242 0.000 1.066 34 V CA -0.700 61.353 62.300 -0.411 0.000 1.039 34 V CB 1.628 33.137 31.823 -0.524 0.000 1.081 34 V HN 0.588 nan 8.190 nan 0.000 0.467 35 R N 1.447 121.901 120.500 -0.076 0.000 2.575 35 R HA 0.554 4.894 4.340 0.000 0.000 0.292 35 R C -1.678 174.663 176.300 0.068 0.000 1.246 35 R CA -0.353 55.780 56.100 0.054 0.000 0.973 35 R CB 1.749 32.057 30.300 0.013 0.000 1.187 35 R HN 0.593 nan 8.270 nan 0.000 0.478 36 V N 4.622 124.630 119.914 0.157 0.000 2.432 36 V HA 0.404 4.524 4.120 0.000 0.000 0.271 36 V C -0.704 175.475 176.094 0.140 0.000 1.046 36 V CA 0.403 62.790 62.300 0.146 0.000 0.945 36 V CB 1.634 33.585 31.823 0.214 0.000 0.992 36 V HN 0.790 nan 8.190 nan 0.000 0.471 37 T N 6.510 121.138 114.554 0.123 0.000 2.770 37 T HA 0.421 4.771 4.350 0.000 0.000 0.283 37 T C -0.394 174.396 174.700 0.151 0.000 0.988 37 T CA -0.263 61.914 62.100 0.128 0.000 0.957 37 T CB 1.355 70.271 68.868 0.080 0.000 0.930 37 T HN 0.486 nan 8.240 nan 0.000 0.443 38 V N 6.149 126.181 119.914 0.197 0.000 2.368 38 V HA 0.330 4.450 4.120 0.000 0.000 0.266 38 V C 0.432 176.590 176.094 0.107 0.000 1.045 38 V CA -0.373 62.044 62.300 0.196 0.000 0.899 38 V CB 0.128 32.114 31.823 0.272 0.000 1.006 38 V HN 0.733 nan 8.190 nan 0.000 0.470 39 L N 4.677 125.927 121.223 0.045 0.000 2.751 39 L HA 0.748 5.088 4.340 0.000 0.000 0.241 39 L C 0.360 177.135 176.870 -0.159 0.000 1.146 39 L CA -0.989 53.830 54.840 -0.035 0.000 0.879 39 L CB 0.789 42.829 42.059 -0.031 0.000 1.687 39 L HN 0.557 nan 8.230 nan 0.000 0.527 40 R N 0.542 120.914 120.500 -0.214 0.000 2.725 40 R HA 0.234 4.574 4.340 0.000 0.000 0.276 40 R C -1.529 174.624 176.300 -0.245 0.000 1.189 40 R CA -0.389 55.475 56.100 -0.393 0.000 1.083 40 R CB 1.480 31.417 30.300 -0.606 0.000 1.262 40 R HN 0.667 nan 8.270 nan 0.000 0.415 46 V N 1.399 121.286 119.914 -0.046 0.000 2.624 46 V HA 0.616 4.736 4.120 0.000 0.000 0.294 46 V C -0.716 175.348 176.094 -0.050 0.000 1.077 46 V CA -0.252 62.014 62.300 -0.057 0.000 0.905 46 V CB 1.558 33.356 31.823 -0.042 0.000 1.025 46 V HN 0.881 nan 8.190 nan 0.000 0.440 47 T N 0.179 114.692 114.554 -0.068 0.000 2.901 47 T HA 0.693 5.043 4.350 0.000 0.000 0.293 47 T C -0.627 174.045 174.700 -0.047 0.000 1.084 47 T CA -0.804 61.267 62.100 -0.048 0.000 1.008 47 T CB 2.430 71.273 68.868 -0.042 0.000 1.170 47 T HN 0.594 nan 8.240 nan 0.000 0.509 48 E N 0.606 120.798 120.200 -0.014 0.000 2.180 48 E HA 0.379 4.729 4.350 0.000 0.000 0.283 48 E C 0.417 177.033 176.600 0.027 0.000 1.061 48 E CA -0.576 55.831 56.400 0.013 0.000 0.861 48 E CB 0.728 30.446 29.700 0.030 0.000 1.056 48 E HN 0.496 nan 8.360 nan 0.000 0.407 49 V N 4.389 124.331 119.914 0.047 0.000 2.331 49 V HA -0.029 4.091 4.120 0.000 0.000 0.242 49 V C 0.720 176.890 176.094 0.126 0.000 1.034 49 V CA 1.070 63.420 62.300 0.084 0.000 1.027 49 V CB -0.355 31.549 31.823 0.136 0.000 0.667 49 V HN 0.969 nan 8.190 nan 0.000 0.457 50 c N -2.126 116.582 118.600 0.181 0.000 3.275 50 c HA 0.897 5.467 4.570 0.000 0.000 0.340 50 c C -0.577 173.742 174.090 0.381 0.000 1.366 50 c CA -0.597 55.906 56.329 0.290 0.000 1.227 50 c CB 0.955 43.640 42.510 0.291 0.000 1.512 50 c HN 0.813 nan 8.230 nan 0.000 0.461 51 A N 0.284 123.334 122.820 0.384 0.000 2.601 51 A HA 1.134 5.454 4.320 0.000 0.000 0.291 51 A C -0.691 176.550 177.584 -0.571 0.000 1.075 51 A CA 0.132 52.200 52.037 0.053 0.000 0.671 51 A CB 0.864 19.886 19.000 0.037 0.000 1.277 51 A HN 3.030 nan 8.150 nan 0.000 0.417 52 A N -0.524 121.945 122.820 -0.585 0.000 2.566 52 A HA 0.855 5.175 4.320 0.000 0.000 0.290 52 A C -0.794 176.676 177.584 -0.191 0.000 1.071 52 A CA -0.022 51.639 52.037 -0.626 0.000 0.658 52 A CB 0.863 19.037 19.000 -1.376 0.000 1.285 52 A HN 1.445 nan 8.150 nan 0.000 0.427 53 T N 1.373 115.881 114.554 -0.076 0.000 2.848 53 T HA 0.704 5.054 4.350 0.000 0.000 0.285 53 T C -1.331 173.465 174.700 0.161 0.000 0.995 53 T CA -0.115 62.022 62.100 0.060 0.000 0.970 53 T CB 0.894 69.758 68.868 -0.006 0.000 0.976 53 T HN 1.177 nan 8.240 nan 0.000 0.441 54 Y N 0.972 121.249 120.300 -0.038 0.000 2.562 54 Y HA 0.783 5.333 4.550 0.000 0.000 0.345 54 Y C -0.335 175.580 175.900 0.026 0.000 1.045 54 Y CA -1.979 56.119 58.100 -0.003 0.000 1.028 54 Y CB 0.532 39.003 38.460 0.018 0.000 1.297 54 Y HN 0.306 nan 8.280 nan 0.000 0.463 55 M N 1.916 121.525 119.600 0.016 0.000 1.675 55 M HA 0.074 4.554 4.480 0.000 0.000 0.143 55 M C 1.513 177.768 176.300 -0.076 0.000 1.189 55 M CA -0.084 55.191 55.300 -0.043 0.000 0.675 55 M CB -0.021 32.596 32.600 0.029 0.000 0.986 55 M HN 1.121 nan 8.290 nan 0.000 0.353 56 M N 0.738 120.332 119.600 -0.009 0.000 2.059 56 M HA -0.019 4.461 4.480 0.000 0.000 0.259 56 M C 0.922 177.295 176.300 0.121 0.000 1.072 56 M CA 1.967 57.284 55.300 0.028 0.000 1.117 56 M CB -0.626 31.995 32.600 0.035 0.000 1.320 56 M HN 0.641 nan 8.290 nan 0.000 0.408 57 G N 0.780 109.652 108.800 0.119 0.000 4.956 57 G HA2 0.432 4.392 3.960 0.000 0.000 0.290 57 G HA3 0.432 4.392 3.960 0.000 0.000 0.290 57 G C -1.148 173.828 174.900 0.126 0.000 1.352 57 G CA -0.605 44.576 45.100 0.135 0.000 0.983 57 G HN 0.429 nan 8.290 nan 0.000 0.581 58 N N -0.138 118.667 118.700 0.176 0.000 2.577 58 N HA 0.394 5.134 4.740 0.000 0.000 0.285 58 N C -0.456 175.128 175.510 0.122 0.000 1.309 58 N CA -0.857 52.270 53.050 0.129 0.000 0.798 58 N CB 1.278 39.835 38.487 0.118 0.000 1.463 58 N HN 0.154 nan 8.380 nan 0.000 0.518 59 E N 0.564 120.811 120.200 0.078 0.000 2.373 59 E HA 0.107 4.457 4.350 0.000 0.000 0.267 59 E C -0.004 176.636 176.600 0.066 0.000 1.032 59 E CA -0.295 56.137 56.400 0.052 0.000 0.889 59 E CB 0.651 30.376 29.700 0.042 0.000 0.984 59 E HN 0.207 nan 8.360 nan 0.000 0.425 60 L N 1.621 122.871 121.223 0.044 0.000 2.470 60 L HA 0.044 4.384 4.340 0.000 0.000 0.243 60 L C 1.623 178.575 176.870 0.137 0.000 1.227 60 L CA 0.731 55.615 54.840 0.073 0.000 0.824 60 L CB 0.352 42.547 42.059 0.226 0.000 1.175 60 L HN 0.826 nan 8.230 nan 0.000 0.503 61 T N -4.121 110.496 114.554 0.104 0.000 3.330 61 T HA 0.183 4.533 4.350 0.000 0.000 0.240 61 T C 0.159 175.016 174.700 0.261 0.000 0.988 61 T CA -0.156 62.013 62.100 0.115 0.000 1.253 61 T CB -0.081 68.793 68.868 0.009 0.000 1.163 61 T HN 0.234 nan 8.240 nan 0.000 0.382 62 F N 3.558 123.514 119.950 0.010 0.000 2.460 62 F HA -0.082 4.445 4.527 0.000 0.000 0.328 62 F C 0.783 176.589 175.800 0.010 0.000 1.081 62 F CA -0.266 57.740 58.000 0.010 0.000 1.136 62 F CB -2.401 36.599 39.000 -0.001 0.000 1.527 62 F HN 0.396 nan 8.300 nan 0.000 0.806 63 L N -0.528 120.753 121.223 0.097 0.000 4.500 63 L HA -0.434 3.906 4.340 0.000 0.000 0.053 63 L C 1.754 178.669 176.870 0.075 0.000 3.487 63 L CA 2.587 57.470 54.840 0.071 0.000 1.381 63 L CB -1.165 40.938 42.059 0.074 0.000 3.068 63 L HN 0.787 nan 8.230 nan 0.000 0.850 64 D N -4.094 116.350 120.400 0.074 0.000 1.865 64 D HA -0.024 4.616 4.640 0.000 0.000 0.724 64 D C 0.661 176.988 176.300 0.045 0.000 0.664 64 D CA 0.665 54.699 54.000 0.057 0.000 1.254 64 D CB -0.642 40.181 40.800 0.039 0.000 1.302 64 D HN 0.659 nan 8.370 nan 0.000 0.400 65 D N 1.005 121.432 120.400 0.047 0.000 2.402 65 D HA 0.194 4.834 4.640 0.000 0.000 0.216 65 D C 0.501 176.825 176.300 0.039 0.000 1.128 65 D CA -0.180 53.841 54.000 0.035 0.000 0.833 65 D CB 0.586 41.404 40.800 0.030 0.000 0.971 65 D HN 0.057 nan 8.370 nan 0.000 0.503 66 S N 0.170 115.905 115.700 0.059 0.000 2.617 66 S HA 0.333 4.803 4.470 0.000 0.000 0.259 66 S C 1.117 175.723 174.600 0.009 0.000 1.301 66 S CA -0.645 57.593 58.200 0.062 0.000 0.984 66 S CB 0.323 63.608 63.200 0.140 0.000 0.954 66 S HN 0.342 nan 8.310 nan 0.000 0.572 67 I N -0.515 120.045 120.570 -0.017 0.000 3.816 67 I HA 0.457 4.627 4.170 0.000 0.000 0.334 67 I C -0.607 175.425 176.117 -0.141 0.000 1.551 67 I CA -0.594 60.674 61.300 -0.054 0.000 1.153 67 I CB -0.337 37.653 38.000 -0.016 0.000 1.197 67 I HN 0.200 nan 8.210 nan 0.000 0.439 68 c N 0.654 119.095 118.600 -0.264 0.000 2.971 68 c HA 0.855 5.425 4.570 0.000 0.000 0.310 68 c C 0.292 174.075 174.090 -0.512 0.000 1.285 68 c CA -0.282 55.743 56.329 -0.508 0.000 1.593 68 c CB 2.005 43.942 42.510 -0.954 0.000 2.076 68 c HN 0.624 nan 8.230 nan 0.000 0.472 69 T N -0.775 113.487 114.554 -0.487 0.000 3.509 69 T HA 0.605 4.955 4.350 0.000 0.000 0.330 69 T C -0.588 173.966 174.700 -0.242 0.000 0.851 69 T CA -0.156 61.776 62.100 -0.281 0.000 1.057 69 T CB 0.508 69.280 68.868 -0.160 0.000 1.023 69 T HN 1.186 nan 8.240 nan 0.000 0.470 70 G N 1.745 110.455 108.800 -0.151 0.000 2.454 70 G HA2 0.818 4.778 3.960 0.000 0.000 0.329 70 G HA3 0.818 4.778 3.960 0.000 0.000 0.329 70 G C -0.399 174.465 174.900 -0.061 0.000 1.177 70 G CA -0.754 44.284 45.100 -0.104 0.000 0.951 70 G HN 1.048 nan 8.290 nan 0.000 0.485 71 T N -2.076 112.425 114.554 -0.087 0.000 2.916 71 T HA 0.825 5.175 4.350 0.000 0.000 0.292 71 T C -0.173 174.487 174.700 -0.065 0.000 1.064 71 T CA -0.460 61.607 62.100 -0.055 0.000 1.011 71 T CB 1.813 70.660 68.868 -0.035 0.000 1.152 71 T HN 1.417 nan 8.240 nan 0.000 0.510 72 S N -0.306 115.393 115.700 -0.002 0.000 2.570 72 S HA 0.783 5.253 4.470 0.000 0.000 0.270 72 S C -0.842 173.823 174.600 0.108 0.000 1.149 72 S CA -0.545 57.694 58.200 0.065 0.000 0.837 72 S CB 1.485 64.780 63.200 0.158 0.000 1.124 72 S HN 1.910 nan 8.310 nan 0.000 0.465 73 S N -0.353 115.405 115.700 0.097 0.000 2.769 73 S HA 0.603 5.073 4.470 0.000 0.000 0.150 73 S C 0.274 174.893 174.600 0.031 0.000 1.034 73 S CA -0.250 57.990 58.200 0.066 0.000 1.096 73 S CB -0.139 63.082 63.200 0.035 0.000 1.567 73 S HN 2.614 nan 8.310 nan 0.000 0.435 74 G N 3.184 112.007 108.800 0.039 0.000 3.000 74 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 74 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 74 G C 0.494 175.314 174.900 -0.134 0.000 1.114 74 G CA 0.035 45.119 45.100 -0.026 0.000 0.902 74 G HN 1.199 nan 8.290 nan 0.000 0.564 75 N N -1.133 117.401 118.700 -0.276 0.000 1.964 75 N HA -0.275 4.465 4.740 0.000 0.000 0.221 75 N C 1.042 176.154 175.510 -0.664 0.000 0.848 75 N CA 2.848 55.624 53.050 -0.457 0.000 3.585 75 N CB -0.963 37.396 38.487 -0.213 0.000 0.745 75 N HN 1.517 nan 8.380 nan 0.000 0.357 76 Q N 0.290 119.897 119.800 -0.321 0.000 2.496 76 Q HA 0.719 5.059 4.340 0.000 0.000 0.286 76 Q C -0.419 175.579 176.000 -0.003 0.000 1.103 76 Q CA -0.893 54.811 55.803 -0.165 0.000 0.813 76 Q CB 2.958 31.650 28.738 -0.076 0.000 1.444 76 Q HN 0.151 nan 8.270 nan 0.000 0.443 77 V N -1.385 118.563 119.914 0.056 0.000 2.711 77 V HA 0.517 4.638 4.120 0.000 0.000 0.304 77 V C -1.714 174.368 176.094 -0.020 0.000 1.097 77 V CA -0.954 61.364 62.300 0.030 0.000 0.906 77 V CB 1.517 33.360 31.823 0.033 0.000 1.015 77 V HN 0.815 nan 8.190 nan 0.000 0.427 78 N N 5.129 123.787 118.700 -0.070 0.000 2.408 78 N HA 0.652 5.392 4.740 0.000 0.000 0.257 78 N C -0.454 174.926 175.510 -0.216 0.000 1.064 78 N CA -0.329 52.645 53.050 -0.128 0.000 0.952 78 N CB 1.202 39.626 38.487 -0.105 0.000 1.093 78 N HN 0.758 nan 8.380 nan 0.000 0.490 79 L N 1.155 122.149 121.223 -0.381 0.000 2.387 79 L HA 0.630 4.970 4.340 0.000 0.000 0.266 79 L C 0.104 176.633 176.870 -0.569 0.000 1.059 79 L CA -0.593 53.941 54.840 -0.510 0.000 0.801 79 L CB 1.441 43.084 42.059 -0.693 0.000 1.223 79 L HN 0.422 nan 8.230 nan 0.000 0.456 80 T N 2.124 116.392 114.554 -0.477 0.000 3.313 80 T HA 0.429 4.779 4.350 0.000 0.000 0.333 80 T C -0.371 174.143 174.700 -0.311 0.000 0.904 80 T CA -0.380 61.501 62.100 -0.365 0.000 1.079 80 T CB 0.521 69.239 68.868 -0.250 0.000 1.017 80 T HN 0.263 nan 8.240 nan 0.000 0.471 81 I N 3.143 123.549 120.570 -0.274 0.000 2.474 81 I HA 0.356 4.526 4.170 0.000 0.000 0.287 81 I C 0.657 176.691 176.117 -0.139 0.000 1.048 81 I CA -0.634 60.555 61.300 -0.186 0.000 1.383 81 I CB 0.844 38.765 38.000 -0.132 0.000 1.412 81 I HN 0.414 nan 8.210 nan 0.000 0.531 82 Q N 3.160 122.896 119.800 -0.108 0.000 2.385 82 Q HA 0.432 4.772 4.340 0.000 0.000 0.262 82 Q C 0.773 176.746 176.000 -0.045 0.000 1.050 82 Q CA -0.730 55.027 55.803 -0.077 0.000 0.903 82 Q CB 1.473 30.167 28.738 -0.073 0.000 1.325 82 Q HN 0.925 nan 8.270 nan 0.000 0.485 83 G N 0.790 109.570 108.800 -0.034 0.000 2.379 83 G HA2 -0.274 3.687 3.960 0.000 0.000 0.297 83 G HA3 -0.274 3.687 3.960 0.000 0.000 0.297 83 G C -0.124 174.772 174.900 -0.007 0.000 1.004 83 G CA 0.357 45.447 45.100 -0.016 0.000 0.921 83 G HN 0.309 nan 8.290 nan 0.000 0.511 84 L N -1.387 119.827 121.223 -0.014 0.000 2.453 84 L HA 0.645 4.985 4.340 0.000 0.000 0.261 84 L C 1.327 178.202 176.870 0.008 0.000 1.179 84 L CA -0.333 54.505 54.840 -0.003 0.000 0.813 84 L CB 0.680 42.720 42.059 -0.031 0.000 1.110 84 L HN 0.324 nan 8.230 nan 0.000 0.466 85 R N -0.021 120.493 120.500 0.024 0.000 3.121 85 R HA 0.556 4.896 4.340 0.000 0.000 0.242 85 R C 0.734 177.058 176.300 0.040 0.000 1.402 85 R CA -0.266 55.850 56.100 0.027 0.000 1.042 85 R CB 0.652 30.969 30.300 0.028 0.000 1.410 85 R HN 0.635 nan 8.270 nan 0.000 0.494 86 A N 1.073 123.917 122.820 0.040 0.000 1.845 86 A HA -0.187 4.133 4.320 0.000 0.000 0.215 86 A C 2.099 179.721 177.584 0.064 0.000 1.195 86 A CA 2.192 54.260 52.037 0.051 0.000 0.616 86 A CB -0.906 18.118 19.000 0.040 0.000 0.832 86 A HN 0.747 nan 8.150 nan 0.000 0.443 87 M N -1.217 118.417 119.600 0.057 0.000 2.358 87 M HA -0.124 4.356 4.480 0.000 0.000 0.264 87 M C 0.926 177.275 176.300 0.082 0.000 1.064 87 M CA 2.059 57.396 55.300 0.061 0.000 1.093 87 M CB -0.939 31.689 32.600 0.046 0.000 1.401 87 M HN 0.144 nan 8.290 nan 0.000 0.440 88 D N 1.349 121.807 120.400 0.097 0.000 2.123 88 D HA -0.064 4.576 4.640 0.000 0.000 0.196 88 D C 0.419 176.851 176.300 0.220 0.000 0.992 88 D CA 1.203 55.300 54.000 0.162 0.000 0.833 88 D CB -0.760 40.127 40.800 0.144 0.000 0.954 88 D HN 0.369 nan 8.370 nan 0.000 0.455 89 T N 0.695 115.333 114.554 0.141 0.000 2.781 89 T HA 0.317 4.667 4.350 0.000 0.000 0.270 89 T C 0.579 175.365 174.700 0.144 0.000 1.022 89 T CA 0.943 63.113 62.100 0.117 0.000 1.144 89 T CB 0.269 69.220 68.868 0.138 0.000 1.039 89 T HN 0.347 nan 8.240 nan 0.000 0.494 90 G N 1.659 110.548 108.800 0.148 0.000 2.328 90 G HA2 0.386 4.346 3.960 0.000 0.000 0.295 90 G HA3 0.386 4.346 3.960 0.000 0.000 0.295 90 G C -1.769 173.204 174.900 0.121 0.000 1.413 90 G CA -1.172 43.981 45.100 0.090 0.000 0.817 90 G HN 0.688 nan 8.290 nan 0.000 0.546 91 L N 1.270 122.489 121.223 -0.007 0.000 2.433 91 L HA 0.533 4.874 4.340 0.000 0.000 0.284 91 L C -0.887 175.969 176.870 -0.024 0.000 1.120 91 L CA -0.950 53.877 54.840 -0.022 0.000 0.879 91 L CB -0.795 41.225 42.059 -0.066 0.000 1.232 91 L HN 0.387 nan 8.230 nan 0.000 0.454 92 Y N 5.953 126.150 120.300 -0.172 0.000 2.535 92 Y HA 0.328 4.878 4.550 0.000 0.000 0.349 92 Y C 0.568 176.351 175.900 -0.195 0.000 0.992 92 Y CA -0.603 57.409 58.100 -0.147 0.000 1.248 92 Y CB 0.109 38.494 38.460 -0.126 0.000 1.124 92 Y HN 0.409 nan 8.280 nan 0.000 0.520 93 I N 3.294 123.834 120.570 -0.051 0.000 2.496 93 I HA 0.012 4.182 4.170 0.000 0.000 0.285 93 I C 0.116 176.236 176.117 0.005 0.000 1.080 93 I CA -0.222 61.049 61.300 -0.050 0.000 1.404 93 I CB 0.582 38.555 38.000 -0.045 0.000 1.403 93 I HN 0.578 nan 8.210 nan 0.000 0.539 94 c N 8.424 127.024 118.600 0.001 0.000 2.206 94 c HA 0.311 4.881 4.570 0.000 0.000 0.324 94 c C 0.318 174.450 174.090 0.070 0.000 1.120 94 c CA -0.751 55.631 56.329 0.089 0.000 1.546 94 c CB -0.570 42.026 42.510 0.143 0.000 2.023 94 c HN 0.808 nan 8.230 nan 0.000 0.448 95 K N 4.197 124.639 120.400 0.070 0.000 2.144 95 K HA 0.680 5.000 4.320 0.000 0.000 0.270 95 K C -1.094 175.529 176.600 0.038 0.000 1.005 95 K CA -0.357 55.955 56.287 0.042 0.000 0.932 95 K CB 1.074 33.596 32.500 0.037 0.000 1.021 95 K HN 0.582 nan 8.250 nan 0.000 0.462 96 V N 3.702 123.606 119.914 -0.017 0.000 2.524 96 V HA 0.243 4.363 4.120 0.000 0.000 0.297 96 V C -1.012 174.977 176.094 -0.176 0.000 1.035 96 V CA -0.855 61.382 62.300 -0.107 0.000 0.867 96 V CB 1.566 33.279 31.823 -0.183 0.000 1.004 96 V HN 0.851 nan 8.190 nan 0.000 0.426 97 E N 3.423 123.519 120.200 -0.172 0.000 2.202 97 E HA 0.549 4.899 4.350 0.000 0.000 0.272 97 E C -1.171 175.264 176.600 -0.275 0.000 0.951 97 E CA -0.996 55.271 56.400 -0.221 0.000 0.813 97 E CB 2.530 32.206 29.700 -0.039 0.000 1.151 97 E HN 0.377 nan 8.360 nan 0.000 0.398 98 L N 4.360 125.372 121.223 -0.351 0.000 2.417 98 L HA 0.202 4.542 4.340 0.000 0.000 0.258 98 L C -0.338 176.465 176.870 -0.112 0.000 1.088 98 L CA -0.120 54.589 54.840 -0.218 0.000 0.975 98 L CB 0.113 42.109 42.059 -0.104 0.000 1.341 98 L HN 0.584 nan 8.230 nan 0.000 0.431 99 M N 0.833 120.422 119.600 -0.019 0.000 1.654 99 M HA -0.016 4.464 4.480 0.000 0.000 0.107 99 M C 0.435 176.782 176.300 0.078 0.000 1.086 99 M CA -0.091 55.271 55.300 0.103 0.000 0.505 99 M CB -0.549 32.108 32.600 0.095 0.000 0.792 99 M HN 0.318 nan 8.290 nan 0.000 0.272 100 Y N 3.336 123.642 120.300 0.010 0.000 2.993 100 Y HA -0.038 4.512 4.550 -0.000 0.000 0.340 100 Y C -1.859 174.030 175.900 -0.019 0.000 1.273 100 Y CA -0.450 57.646 58.100 -0.005 0.000 1.545 100 Y CB -0.198 38.254 38.460 -0.013 0.000 1.275 100 Y HN 0.228 nan 8.280 nan 0.000 0.617 101 P HA 0.193 nan 4.420 nan 0.000 0.284 101 P C -2.712 174.299 177.300 -0.481 0.000 1.258 101 P CA -1.699 60.752 63.100 -1.082 0.000 0.824 101 P CB 1.026 32.245 31.700 -0.803 0.000 1.038 102 P HA 0.134 nan 4.420 nan 0.000 0.271 102 P C -2.088 175.091 177.300 -0.201 0.000 1.238 102 P CA -0.761 62.208 63.100 -0.219 0.000 0.794 102 P CB -1.194 30.409 31.700 -0.161 0.000 0.959 103 P HA 0.145 nan 4.420 nan 0.000 0.278 103 P C -0.244 176.840 177.300 -0.361 0.000 1.258 103 P CA -0.285 62.647 63.100 -0.281 0.000 0.811 103 P CB 0.519 32.004 31.700 -0.359 0.000 1.063 104 Y N 1.411 121.472 120.300 -0.399 0.000 2.158 104 Y HA 0.198 4.748 4.550 -0.000 0.000 0.365 104 Y C -0.471 175.145 175.900 -0.473 0.000 1.301 104 Y CA 0.482 58.405 58.100 -0.295 0.000 1.735 104 Y CB 0.330 38.693 38.460 -0.163 0.000 1.509 104 Y HN 0.365 nan 8.280 nan 0.000 0.657 105 Y N 1.692 121.516 120.300 -0.793 0.000 2.232 105 Y HA 0.240 4.790 4.550 0.000 0.000 0.316 105 Y C -1.808 173.646 175.900 -0.744 0.000 1.345 105 Y CA -1.145 56.650 58.100 -0.508 0.000 1.315 105 Y CB 0.743 39.040 38.460 -0.271 0.000 1.295 105 Y HN 0.522 nan 8.280 nan 0.000 0.412 106 L N 4.093 125.190 121.223 -0.210 0.000 2.318 106 L HA 0.884 5.224 4.340 0.000 0.000 0.277 106 L C -0.333 176.512 176.870 -0.043 0.000 1.008 106 L CA 0.013 54.762 54.840 -0.152 0.000 0.846 106 L CB 1.136 43.226 42.059 0.051 0.000 1.220 106 L HN 0.623 nan 8.230 nan 0.000 0.423 107 G N 5.773 114.533 108.800 -0.066 0.000 2.416 107 G HA2 0.697 4.657 3.960 0.000 0.000 0.329 107 G HA3 0.697 4.657 3.960 0.000 0.000 0.329 107 G C -1.098 173.785 174.900 -0.028 0.000 1.173 107 G CA -0.473 44.606 45.100 -0.035 0.000 0.929 107 G HN 0.545 nan 8.290 nan 0.000 0.475 108 I N 1.228 121.787 120.570 -0.019 0.000 2.545 108 I HA 0.480 4.650 4.170 0.000 0.000 0.292 108 I C 0.815 176.908 176.117 -0.039 0.000 1.040 108 I CA -0.931 60.359 61.300 -0.017 0.000 1.068 108 I CB 2.421 40.421 38.000 -0.000 0.000 1.251 108 I HN 0.594 nan 8.210 nan 0.000 0.424 109 G N 2.485 111.258 108.800 -0.044 0.000 2.547 109 G HA2 0.208 4.168 3.960 0.000 0.000 0.291 109 G HA3 0.208 4.168 3.960 0.000 0.000 0.291 109 G C 0.061 174.933 174.900 -0.046 0.000 1.211 109 G CA -0.485 44.575 45.100 -0.067 0.000 0.950 109 G HN 0.738 nan 8.290 nan 0.000 0.504 110 N N -0.295 118.378 118.700 -0.045 0.000 2.322 110 N HA 0.344 5.084 4.740 0.000 0.000 0.194 110 N C 0.859 176.333 175.510 -0.059 0.000 1.126 110 N CA 0.658 53.687 53.050 -0.035 0.000 0.845 110 N CB 0.551 39.028 38.487 -0.016 0.000 0.976 110 N HN 1.038 nan 8.380 nan 0.000 0.475 111 G N -0.614 108.133 108.800 -0.087 0.000 2.778 111 G HA2 0.018 3.978 3.960 0.000 0.000 0.686 111 G HA3 0.018 3.978 3.960 0.000 0.000 0.686 111 G C -0.118 174.679 174.900 -0.172 0.000 1.309 111 G CA -0.304 44.716 45.100 -0.133 0.000 0.904 111 G HN 0.435 nan 8.290 nan 0.000 0.593 112 T N 0.401 114.776 114.554 -0.299 0.000 2.799 112 T HA 0.694 5.044 4.350 0.000 0.000 0.286 112 T C 0.473 175.026 174.700 -0.245 0.000 0.973 112 T CA 0.256 62.175 62.100 -0.302 0.000 1.035 112 T CB 1.118 69.693 68.868 -0.489 0.000 0.932 112 T HN 1.074 nan 8.240 nan 0.000 0.469 113 Q N 3.190 122.870 119.800 -0.201 0.000 2.323 113 Q HA 0.424 4.764 4.340 0.000 0.000 0.257 113 Q C -0.912 174.888 176.000 -0.332 0.000 1.022 113 Q CA -0.156 55.484 55.803 -0.271 0.000 0.919 113 Q CB -0.301 28.245 28.738 -0.321 0.000 1.220 113 Q HN 0.626 nan 8.270 nan 0.000 0.427 114 I N 5.401 125.791 120.570 -0.300 0.000 2.297 114 I HA 0.176 4.346 4.170 0.000 0.000 0.291 114 I C -0.588 175.377 176.117 -0.254 0.000 1.033 114 I CA -0.735 60.410 61.300 -0.258 0.000 1.253 114 I CB 0.482 38.270 38.000 -0.353 0.000 1.396 114 I HN 0.608 nan 8.210 nan 0.000 0.476 115 Y N 5.583 125.871 120.300 -0.020 0.000 2.404 115 Y HA 0.258 4.808 4.550 0.000 0.000 0.344 115 Y C 0.909 176.802 175.900 -0.012 0.000 0.970 115 Y CA -0.546 57.551 58.100 -0.005 0.000 1.180 115 Y CB 1.153 39.613 38.460 -0.001 0.000 1.138 115 Y HN 0.425 nan 8.280 nan 0.000 0.510 116 V N 1.487 121.494 119.914 0.156 0.000 3.497 116 V HA 0.069 4.189 4.120 0.000 0.000 0.272 116 V C 0.781 176.924 176.094 0.081 0.000 1.474 116 V CA -0.368 61.982 62.300 0.083 0.000 1.025 116 V CB 0.024 31.868 31.823 0.035 0.000 0.820 116 V HN 0.645 nan 8.190 nan 0.000 0.437 117 I N 5.666 126.302 120.570 0.111 0.000 3.641 117 I HA -0.040 4.130 4.170 0.000 0.000 0.321 117 I C -0.142 176.003 176.117 0.046 0.000 1.145 117 I CA 1.261 62.608 61.300 0.078 0.000 2.239 117 I CB -1.081 36.974 38.000 0.091 0.000 1.737 117 I HN 0.627 nan 8.210 nan 0.000 1.081 118 D N 4.558 124.979 120.400 0.035 0.000 2.676 118 D HA 0.143 4.783 4.640 0.000 0.000 0.170 118 D C -2.868 173.442 176.300 0.016 0.000 1.202 118 D CA -0.840 53.173 54.000 0.020 0.000 1.364 118 D CB 0.258 41.067 40.800 0.015 0.000 1.411 118 D HN 0.074 nan 8.370 nan 0.000 0.664 119 P HA 0.251 nan 4.420 nan 0.000 0.293 119 P C 0.423 177.726 177.300 0.006 0.000 1.304 119 P CA -0.486 62.620 63.100 0.010 0.000 0.767 119 P CB 0.648 32.355 31.700 0.011 0.000 1.247 120 E N 0.000 120.202 120.200 0.004 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.401 56.400 0.002 0.000 0.976 120 E CB 0.000 29.701 29.700 0.001 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440