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 3mhx_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMTLSELPLH TSAVVESVQD LHANDAIARR LRELGFVKGE EVRMVAKGXX DATA SEQUENCE XXEPLLVQVG FTRFALRISE AKRVVVDAAS QERRA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.578 177.584 -0.010 0.000 1.274 0 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 0 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 1 M N 2.698 122.293 119.600 -0.008 0.000 2.211 1 M HA 0.544 5.024 4.480 -0.000 0.000 0.356 1 M C 0.487 176.780 176.300 -0.012 0.000 1.216 1 M CA 0.361 55.656 55.300 -0.008 0.000 1.134 1 M CB 0.914 33.512 32.600 -0.003 0.000 1.564 1 M HN 1.029 nan 8.290 nan 0.000 0.463 2 T N 1.534 116.078 114.554 -0.017 0.000 2.942 2 T HA 0.317 4.666 4.350 -0.000 0.000 0.289 2 T C 0.504 175.189 174.700 -0.025 0.000 1.044 2 T CA -1.082 61.002 62.100 -0.027 0.000 1.023 2 T CB 1.386 70.232 68.868 -0.038 0.000 1.123 2 T HN 0.712 nan 8.240 nan 0.000 0.512 3 L N 1.981 123.182 121.223 -0.037 0.000 2.127 3 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 3 L C 2.592 179.445 176.870 -0.029 0.000 1.089 3 L CA 2.552 57.375 54.840 -0.029 0.000 0.757 3 L CB -1.092 40.933 42.059 -0.057 0.000 0.899 3 L HN 0.949 nan 8.230 nan 0.000 0.434 4 S N -1.701 113.974 115.700 -0.042 0.000 2.469 4 S HA -0.148 4.322 4.470 -0.000 0.000 0.238 4 S C 1.505 176.092 174.600 -0.022 0.000 0.998 4 S CA 1.211 59.391 58.200 -0.034 0.000 0.957 4 S CB -0.540 62.637 63.200 -0.038 0.000 0.764 4 S HN 0.709 nan 8.310 nan 0.000 0.514 5 E N 0.058 120.248 120.200 -0.018 0.000 2.481 5 E HA 0.277 4.627 4.350 -0.000 0.000 0.198 5 E C -0.368 176.229 176.600 -0.006 0.000 1.027 5 E CA -0.409 55.984 56.400 -0.011 0.000 0.900 5 E CB 0.188 29.882 29.700 -0.010 0.000 0.993 5 E HN 0.344 nan 8.360 nan 0.000 0.482 6 L N 2.875 124.096 121.223 -0.004 0.000 2.477 6 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 6 L C -2.472 174.396 176.870 -0.002 0.000 1.157 6 L CA -1.878 52.964 54.840 0.003 0.000 0.889 6 L CB 0.227 42.294 42.059 0.012 0.000 1.158 6 L HN -0.222 nan 8.230 nan 0.000 0.473 7 P HA 0.034 nan 4.420 nan 0.000 0.269 7 P C -0.854 176.437 177.300 -0.015 0.000 1.215 7 P CA -0.556 62.543 63.100 -0.002 0.000 0.780 7 P CB 0.422 32.129 31.700 0.012 0.000 0.898 8 L N 4.569 125.766 121.223 -0.043 0.000 2.559 8 L HA -0.023 4.317 4.340 -0.000 0.000 0.282 8 L C 0.488 177.317 176.870 -0.068 0.000 1.232 8 L CA 0.717 55.473 54.840 -0.140 0.000 0.885 8 L CB -1.166 40.792 42.059 -0.170 0.000 1.131 8 L HN 0.504 nan 8.230 nan 0.000 0.498 9 H N 1.881 120.964 119.070 0.021 0.000 2.770 9 H HA -0.145 4.411 4.556 -0.000 0.000 0.309 9 H C -0.267 175.072 175.328 0.018 0.000 1.206 9 H CA 0.936 56.996 56.048 0.020 0.000 1.147 9 H CB -2.088 27.684 29.762 0.016 0.000 1.422 9 H HN 0.695 nan 8.280 nan 0.000 0.420 10 T N 0.344 114.951 114.554 0.089 0.000 2.900 10 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 10 T C 0.147 174.877 174.700 0.051 0.000 1.044 10 T CA -0.201 61.937 62.100 0.063 0.000 0.995 10 T CB 2.682 71.576 68.868 0.043 0.000 1.072 10 T HN 0.365 nan 8.240 nan 0.000 0.473 11 S N 0.799 116.525 115.700 0.043 0.000 2.607 11 S HA 0.972 5.442 4.470 -0.000 0.000 0.303 11 S C -0.707 173.912 174.600 0.031 0.000 1.086 11 S CA -0.848 57.375 58.200 0.038 0.000 0.995 11 S CB 1.938 65.157 63.200 0.032 0.000 1.084 11 S HN 1.163 nan 8.310 nan 0.000 0.507 12 A N 0.736 123.575 122.820 0.033 0.000 2.610 12 A HA 0.716 5.035 4.320 -0.000 0.000 0.291 12 A C -1.301 176.301 177.584 0.029 0.000 1.086 12 A CA -0.776 51.278 52.037 0.028 0.000 0.677 12 A CB 1.111 20.129 19.000 0.029 0.000 1.278 12 A HN 0.996 nan 8.150 nan 0.000 0.414 13 V N 1.214 121.141 119.914 0.023 0.000 2.439 13 V HA 0.373 4.493 4.120 -0.000 0.000 0.282 13 V C 0.292 176.404 176.094 0.030 0.000 1.039 13 V CA -0.541 61.772 62.300 0.021 0.000 0.913 13 V CB 1.383 33.212 31.823 0.011 0.000 0.983 13 V HN 0.665 nan 8.190 nan 0.000 0.460 14 V N 4.398 124.337 119.914 0.042 0.000 2.740 14 V HA 0.068 4.188 4.120 -0.000 0.000 0.303 14 V C 1.168 177.281 176.094 0.032 0.000 1.054 14 V CA 0.462 62.795 62.300 0.055 0.000 1.106 14 V CB 1.172 33.052 31.823 0.095 0.000 0.957 14 V HN 1.092 nan 8.190 nan 0.000 0.486 15 E N 2.828 123.043 120.200 0.025 0.000 2.152 15 E HA 0.122 4.472 4.350 -0.000 0.000 0.195 15 E C 0.676 177.283 176.600 0.012 0.000 0.934 15 E CA 0.866 57.274 56.400 0.013 0.000 0.869 15 E CB 0.716 30.419 29.700 0.006 0.000 0.842 15 E HN 0.885 nan 8.360 nan 0.000 0.472 16 S N -1.281 114.426 115.700 0.011 0.000 2.656 16 S HA 0.397 4.867 4.470 -0.000 0.000 0.265 16 S C -1.366 173.231 174.600 -0.006 0.000 1.132 16 S CA -0.920 57.283 58.200 0.005 0.000 0.819 16 S CB 1.673 64.870 63.200 -0.005 0.000 1.119 16 S HN -0.024 nan 8.310 nan 0.000 0.476 17 V N 2.399 122.302 119.914 -0.018 0.000 2.409 17 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 17 V C -0.433 175.628 176.094 -0.056 0.000 1.020 17 V CA -0.557 61.714 62.300 -0.048 0.000 0.848 17 V CB 1.159 32.953 31.823 -0.049 0.000 0.990 17 V HN 0.926 nan 8.190 nan 0.000 0.430 18 Q N 2.430 122.189 119.800 -0.067 0.000 2.257 18 Q HA 0.548 4.887 4.340 -0.000 0.000 0.255 18 Q C -1.039 174.909 176.000 -0.088 0.000 0.920 18 Q CA -0.896 54.868 55.803 -0.065 0.000 0.927 18 Q CB 1.647 30.354 28.738 -0.053 0.000 1.229 18 Q HN 0.548 nan 8.270 nan 0.000 0.433 19 D N 2.438 122.782 120.400 -0.092 0.000 2.414 19 D HA -0.042 4.598 4.640 -0.000 0.000 0.242 19 D C 0.437 176.660 176.300 -0.129 0.000 1.129 19 D CA -0.216 53.700 54.000 -0.139 0.000 0.885 19 D CB 1.164 41.884 40.800 -0.134 0.000 1.198 19 D HN 0.548 nan 8.370 nan 0.000 0.437 20 L N 2.722 123.834 121.223 -0.185 0.000 2.354 20 L HA 0.038 4.378 4.340 -0.000 0.000 0.212 20 L C -0.012 176.853 176.870 -0.008 0.000 1.091 20 L CA 1.476 56.265 54.840 -0.085 0.000 0.828 20 L CB -0.402 41.631 42.059 -0.043 0.000 0.973 20 L HN 0.650 nan 8.230 nan 0.000 0.461 21 H N -2.900 116.157 119.070 -0.021 0.000 2.948 21 H HA 0.672 5.228 4.556 -0.000 0.000 0.315 21 H C -0.530 174.789 175.328 -0.015 0.000 1.360 21 H CA -0.501 55.537 56.048 -0.017 0.000 1.125 21 H CB 0.456 30.209 29.762 -0.015 0.000 1.844 21 H HN 0.001 nan 8.280 nan 0.000 0.529 22 A N 0.537 123.473 122.820 0.193 0.000 2.462 22 A HA 0.231 4.551 4.320 -0.000 0.000 0.243 22 A C 0.514 178.206 177.584 0.180 0.000 1.076 22 A CA 0.433 52.538 52.037 0.114 0.000 0.773 22 A CB -0.942 18.110 19.000 0.087 0.000 1.010 22 A HN 1.040 nan 8.150 nan 0.000 0.493 23 N N 0.183 118.916 118.700 0.055 0.000 2.708 23 N HA -0.160 4.580 4.740 -0.000 0.000 0.255 23 N C -0.899 174.639 175.510 0.045 0.000 1.046 23 N CA 0.658 53.742 53.050 0.057 0.000 0.715 23 N CB -0.554 37.987 38.487 0.090 0.000 0.895 23 N HN 0.782 nan 8.380 nan 0.000 0.545 24 D N 0.409 120.720 120.400 -0.149 0.000 2.422 24 D HA 0.341 4.981 4.640 -0.000 0.000 0.227 24 D C 1.074 177.305 176.300 -0.116 0.000 1.190 24 D CA 0.406 54.219 54.000 -0.312 0.000 0.905 24 D CB 0.794 41.312 40.800 -0.469 0.000 1.034 24 D HN 0.431 nan 8.370 nan 0.000 0.507 25 A N 4.491 127.296 122.820 -0.025 0.000 1.969 25 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 25 A C 2.242 179.809 177.584 -0.028 0.000 1.169 25 A CA 0.712 52.743 52.037 -0.010 0.000 0.635 25 A CB -0.310 18.703 19.000 0.022 0.000 0.810 25 A HN 0.720 nan 8.150 nan 0.000 0.445 26 I N -0.292 120.255 120.570 -0.039 0.000 2.226 26 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 26 I C 2.943 179.010 176.117 -0.084 0.000 1.100 26 I CA 1.015 62.283 61.300 -0.053 0.000 1.374 26 I CB -0.341 37.629 38.000 -0.051 0.000 1.057 26 I HN 0.355 nan 8.210 nan 0.000 0.413 27 A N 0.901 123.657 122.820 -0.107 0.000 1.933 27 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 27 A C 2.402 179.943 177.584 -0.072 0.000 1.175 27 A CA 1.353 53.325 52.037 -0.109 0.000 0.628 27 A CB -0.513 18.410 19.000 -0.128 0.000 0.814 27 A HN 0.314 nan 8.150 nan 0.000 0.444 28 R N -1.166 119.300 120.500 -0.057 0.000 2.092 28 R HA -0.062 4.277 4.340 -0.000 0.000 0.231 28 R C 2.273 178.562 176.300 -0.019 0.000 1.119 28 R CA 1.104 57.185 56.100 -0.031 0.000 0.970 28 R CB -0.256 30.030 30.300 -0.023 0.000 0.864 28 R HN 0.256 nan 8.270 nan 0.000 0.440 29 R N 0.947 121.433 120.500 -0.023 0.000 2.096 29 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 29 R C 2.245 178.539 176.300 -0.010 0.000 1.127 29 R CA 1.072 57.165 56.100 -0.012 0.000 0.968 29 R CB -0.826 29.465 30.300 -0.014 0.000 0.861 29 R HN 0.274 nan 8.270 nan 0.000 0.440 30 L N 0.169 121.373 121.223 -0.031 0.000 2.056 30 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 30 L C 2.537 179.487 176.870 0.133 0.000 1.078 30 L CA 1.307 56.161 54.840 0.022 0.000 0.749 30 L CB -0.339 41.620 42.059 -0.167 0.000 0.901 30 L HN 0.132 nan 8.230 nan 0.000 0.433 31 R N 0.042 120.571 120.500 0.049 0.000 2.081 31 R HA -0.170 4.169 4.340 -0.000 0.000 0.235 31 R C 2.075 178.395 176.300 0.033 0.000 1.131 31 R CA 1.347 57.476 56.100 0.048 0.000 0.960 31 R CB -0.313 29.995 30.300 0.013 0.000 0.856 31 R HN 0.463 nan 8.270 nan 0.000 0.436 32 E N 0.664 120.876 120.200 0.021 0.000 2.208 32 E HA -0.084 4.265 4.350 -0.000 0.000 0.193 32 E C 1.788 178.395 176.600 0.011 0.000 0.988 32 E CA 0.570 56.979 56.400 0.014 0.000 0.828 32 E CB 0.064 29.774 29.700 0.015 0.000 0.763 32 E HN 0.302 nan 8.360 nan 0.000 0.478 33 L N -0.591 120.637 121.223 0.008 0.000 2.552 33 L HA 0.026 4.366 4.340 -0.000 0.000 0.227 33 L C 1.426 178.212 176.870 -0.140 0.000 1.146 33 L CA 0.647 55.464 54.840 -0.038 0.000 0.858 33 L CB 0.090 42.060 42.059 -0.148 0.000 0.969 33 L HN 0.327 nan 8.230 nan 0.000 0.451 34 G N -1.086 107.639 108.800 -0.125 0.000 2.192 34 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.193 34 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.193 34 G C 0.059 174.794 174.900 -0.276 0.000 0.999 34 G CA -0.694 44.289 45.100 -0.195 0.000 0.659 34 G HN 0.134 nan 8.290 nan 0.000 0.503 35 F N 1.990 121.892 119.950 -0.079 0.000 2.619 35 F HA 0.510 5.037 4.527 -0.001 0.000 0.350 35 F C 1.026 176.794 175.800 -0.054 0.000 1.259 35 F CA -0.022 57.934 58.000 -0.074 0.000 1.204 35 F CB 0.479 39.412 39.000 -0.113 0.000 1.556 35 F HN 0.301 nan 8.300 nan 0.000 0.650 36 V N -0.701 119.243 119.914 0.050 0.000 3.074 36 V HA 0.506 4.626 4.120 -0.000 0.000 0.314 36 V C -0.131 175.977 176.094 0.022 0.000 1.117 36 V CA -1.710 60.609 62.300 0.031 0.000 1.014 36 V CB 1.745 33.568 31.823 0.001 0.000 1.057 36 V HN 0.350 nan 8.190 nan 0.000 0.438 37 K N 0.852 121.262 120.400 0.016 0.000 2.472 37 K HA 0.376 4.696 4.320 -0.000 0.000 0.280 37 K C 1.168 177.769 176.600 0.002 0.000 1.028 37 K CA 1.388 57.681 56.287 0.010 0.000 1.045 37 K CB -0.104 32.399 32.500 0.005 0.000 0.902 37 K HN 1.793 nan 8.250 nan 0.000 0.478 38 G N 2.805 111.607 108.800 0.002 0.000 2.258 38 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.233 38 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.233 38 G C -0.051 174.841 174.900 -0.013 0.000 1.006 38 G CA 0.252 45.348 45.100 -0.005 0.000 0.620 38 G HN 0.657 nan 8.290 nan 0.000 0.511 39 E N 1.442 121.632 120.200 -0.016 0.000 2.354 39 E HA 0.535 4.885 4.350 -0.000 0.000 0.269 39 E C 0.275 176.863 176.600 -0.021 0.000 1.036 39 E CA -0.304 56.075 56.400 -0.036 0.000 0.876 39 E CB 0.598 30.259 29.700 -0.065 0.000 1.009 39 E HN 0.432 nan 8.360 nan 0.000 0.416 40 E N 2.781 122.961 120.200 -0.034 0.000 2.249 40 E HA 0.411 4.761 4.350 -0.000 0.000 0.280 40 E C -1.427 175.169 176.600 -0.007 0.000 1.016 40 E CA -0.786 55.605 56.400 -0.015 0.000 0.830 40 E CB 1.372 31.057 29.700 -0.025 0.000 1.081 40 E HN 0.311 nan 8.360 nan 0.000 0.395 41 V N 4.740 124.675 119.914 0.036 0.000 2.735 41 V HA 0.591 4.710 4.120 -0.000 0.000 0.310 41 V C -1.343 174.794 176.094 0.072 0.000 1.061 41 V CA -0.643 61.704 62.300 0.078 0.000 0.913 41 V CB 1.770 33.700 31.823 0.178 0.000 1.005 41 V HN 0.757 nan 8.190 nan 0.000 0.428 42 R N 5.116 125.663 120.500 0.078 0.000 2.561 42 R HA 0.558 4.898 4.340 -0.000 0.000 0.297 42 R C -0.937 175.405 176.300 0.071 0.000 0.969 42 R CA -0.833 55.307 56.100 0.066 0.000 0.879 42 R CB 1.927 32.262 30.300 0.057 0.000 1.178 42 R HN 0.701 nan 8.270 nan 0.000 0.445 43 M N 3.664 123.291 119.600 0.045 0.000 2.264 43 M HA 0.123 4.603 4.480 -0.000 0.000 0.340 43 M C -0.335 175.943 176.300 -0.037 0.000 1.420 43 M CA 0.052 55.358 55.300 0.009 0.000 1.254 43 M CB 1.023 33.613 32.600 -0.017 0.000 1.575 43 M HN 0.595 nan 8.290 nan 0.000 0.452 44 V N 4.382 124.287 119.914 -0.015 0.000 3.125 44 V HA 0.179 4.299 4.120 -0.000 0.000 0.249 44 V C 1.416 177.455 176.094 -0.092 0.000 1.113 44 V CA 1.392 63.682 62.300 -0.016 0.000 1.106 44 V CB -0.571 31.288 31.823 0.059 0.000 0.768 44 V HN 0.947 nan 8.190 nan 0.000 0.468 45 A N -0.029 122.746 122.820 -0.076 0.000 2.265 45 A HA 0.351 4.671 4.320 -0.000 0.000 0.226 45 A C 1.347 178.870 177.584 -0.103 0.000 1.937 45 A CA 0.452 52.450 52.037 -0.065 0.000 0.771 45 A CB -0.105 18.887 19.000 -0.012 0.000 1.421 45 A HN 0.338 nan 8.150 nan 0.000 0.570 46 K N -1.016 119.345 120.400 -0.064 0.000 2.836 46 K HA 0.600 4.919 4.320 -0.000 0.000 0.300 46 K C 0.445 177.002 176.600 -0.072 0.000 1.004 46 K CA 0.447 56.699 56.287 -0.058 0.000 1.140 46 K CB 0.061 32.545 32.500 -0.026 0.000 1.458 46 K HN 0.546 nan 8.250 nan 0.000 0.550 53 P HA 0.280 nan 4.420 nan 0.000 0.276 53 P C -0.734 176.573 177.300 0.012 0.000 1.244 53 P CA -0.413 62.695 63.100 0.013 0.000 0.801 53 P CB 0.750 32.464 31.700 0.024 0.000 1.006 54 L N 1.902 123.134 121.223 0.015 0.000 2.261 54 L HA 0.255 4.594 4.340 -0.000 0.000 0.289 54 L C 0.368 177.265 176.870 0.044 0.000 1.059 54 L CA -0.927 53.922 54.840 0.015 0.000 0.816 54 L CB 0.584 42.646 42.059 0.005 0.000 1.191 54 L HN 0.261 nan 8.230 nan 0.000 0.431 55 L N 6.490 127.737 121.223 0.040 0.000 2.268 55 L HA 0.379 4.718 4.340 -0.000 0.000 0.289 55 L C -0.064 176.858 176.870 0.086 0.000 1.064 55 L CA -0.184 54.696 54.840 0.067 0.000 0.824 55 L CB 1.215 43.298 42.059 0.039 0.000 1.202 55 L HN 0.369 nan 8.230 nan 0.000 0.433 56 V N 2.568 122.579 119.914 0.161 0.000 2.581 56 V HA 0.634 4.754 4.120 -0.000 0.000 0.303 56 V C -0.502 175.728 176.094 0.226 0.000 1.041 56 V CA -0.732 61.686 62.300 0.197 0.000 0.907 56 V CB 1.559 33.545 31.823 0.271 0.000 0.994 56 V HN 0.847 nan 8.190 nan 0.000 0.442 57 Q N 2.483 122.374 119.800 0.151 0.000 2.316 57 Q HA 0.736 5.076 4.340 -0.000 0.000 0.264 57 Q C -1.737 174.301 176.000 0.064 0.000 0.987 57 Q CA -0.667 55.191 55.803 0.092 0.000 0.852 57 Q CB 2.230 30.994 28.738 0.044 0.000 1.287 57 Q HN 0.832 nan 8.270 nan 0.000 0.448 58 V N 4.581 124.512 119.914 0.027 0.000 2.409 58 V HA 0.595 4.715 4.120 -0.000 0.000 0.290 58 V C 0.732 176.757 176.094 -0.116 0.000 1.017 58 V CA 0.328 62.588 62.300 -0.067 0.000 0.841 58 V CB 0.564 32.291 31.823 -0.159 0.000 1.003 58 V HN 1.121 nan 8.190 nan 0.000 0.426 59 G N 4.955 113.633 108.800 -0.203 0.000 2.561 59 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.289 59 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.289 59 G C -0.018 174.628 174.900 -0.424 0.000 1.169 59 G CA 0.911 45.781 45.100 -0.384 0.000 0.980 59 G HN 0.633 nan 8.290 nan 0.000 0.550 60 F N 2.926 122.848 119.950 -0.048 0.000 2.750 60 F HA 0.473 5.000 4.527 0.000 0.000 0.297 60 F C 1.052 176.791 175.800 -0.103 0.000 1.138 60 F CA 0.305 58.270 58.000 -0.059 0.000 1.346 60 F CB 0.697 39.670 39.000 -0.046 0.000 0.965 60 F HN 0.306 nan 8.300 nan 0.000 0.514 61 T N 1.034 115.568 114.554 -0.033 0.000 2.824 61 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 61 T C 0.001 174.486 174.700 -0.358 0.000 0.993 61 T CA -0.683 61.273 62.100 -0.239 0.000 0.967 61 T CB 1.683 70.345 68.868 -0.344 0.000 0.960 61 T HN 0.026 nan 8.240 nan 0.000 0.441 62 R N 2.132 122.400 120.500 -0.386 0.000 2.295 62 R HA 0.488 4.828 4.340 -0.000 0.000 0.324 62 R C -1.180 174.897 176.300 -0.372 0.000 0.968 62 R CA -0.556 55.390 56.100 -0.257 0.000 0.837 62 R CB 0.948 31.190 30.300 -0.096 0.000 1.133 62 R HN 0.454 nan 8.270 nan 0.000 0.450 63 F N 1.190 121.196 119.950 0.092 0.000 2.427 63 F HA 0.403 4.930 4.527 -0.000 0.000 0.346 63 F C 0.556 176.404 175.800 0.080 0.000 1.120 63 F CA -0.872 57.194 58.000 0.109 0.000 1.033 63 F CB 1.842 40.965 39.000 0.205 0.000 1.126 63 F HN 0.486 nan 8.300 nan 0.000 0.462 64 A N 6.055 129.008 122.820 0.221 0.000 2.391 64 A HA 0.683 5.003 4.320 -0.000 0.000 0.316 64 A C -0.651 177.005 177.584 0.119 0.000 1.381 64 A CA -0.421 51.694 52.037 0.130 0.000 0.998 64 A CB -0.341 18.708 19.000 0.081 0.000 1.147 64 A HN 0.786 nan 8.150 nan 0.000 0.545 65 L N 2.937 124.214 121.223 0.089 0.000 2.331 65 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 65 L C 0.847 177.721 176.870 0.007 0.000 1.022 65 L CA -0.958 53.901 54.840 0.032 0.000 0.812 65 L CB 1.564 43.614 42.059 -0.015 0.000 1.257 65 L HN 0.916 nan 8.230 nan 0.000 0.435 66 R N 1.659 122.154 120.500 -0.008 0.000 2.543 66 R HA 0.423 4.763 4.340 -0.000 0.000 0.268 66 R C 0.646 176.930 176.300 -0.027 0.000 1.067 66 R CA -0.692 55.401 56.100 -0.011 0.000 1.142 66 R CB 0.953 31.248 30.300 -0.008 0.000 1.110 66 R HN 0.554 nan 8.270 nan 0.000 0.549 67 I N 1.084 121.641 120.570 -0.023 0.000 2.264 67 I HA -0.307 3.862 4.170 -0.000 0.000 0.248 67 I C 2.335 178.429 176.117 -0.040 0.000 1.111 67 I CA 2.088 63.370 61.300 -0.030 0.000 1.382 67 I CB -0.288 37.700 38.000 -0.021 0.000 1.060 67 I HN 0.885 nan 8.210 nan 0.000 0.418 68 S N 0.086 115.766 115.700 -0.033 0.000 2.447 68 S HA -0.160 4.309 4.470 -0.000 0.000 0.233 68 S C 1.664 176.230 174.600 -0.057 0.000 1.006 68 S CA 0.991 59.170 58.200 -0.034 0.000 0.957 68 S CB -0.375 62.815 63.200 -0.017 0.000 0.773 68 S HN 0.533 nan 8.310 nan 0.000 0.507 69 E N 1.614 121.772 120.200 -0.071 0.000 2.086 69 E HA 0.172 4.522 4.350 -0.000 0.000 0.190 69 E C 2.404 178.904 176.600 -0.167 0.000 0.975 69 E CA 0.751 57.083 56.400 -0.114 0.000 0.813 69 E CB -0.336 29.300 29.700 -0.108 0.000 0.768 69 E HN 0.654 nan 8.360 nan 0.000 0.457 70 A N 1.644 124.378 122.820 -0.143 0.000 2.015 70 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 70 A C 2.009 179.514 177.584 -0.132 0.000 1.163 70 A CA 1.187 53.127 52.037 -0.163 0.000 0.646 70 A CB -0.299 18.640 19.000 -0.102 0.000 0.806 70 A HN 0.015 nan 8.150 nan 0.000 0.448 71 K N -0.327 120.015 120.400 -0.096 0.000 2.362 71 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 71 K C 2.014 178.562 176.600 -0.087 0.000 1.046 71 K CA 0.839 57.081 56.287 -0.074 0.000 0.952 71 K CB -0.094 32.374 32.500 -0.052 0.000 0.753 71 K HN 0.462 nan 8.250 nan 0.000 0.466 72 R N -0.193 120.237 120.500 -0.118 0.000 2.153 72 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 72 R C 0.138 176.360 176.300 -0.131 0.000 1.072 72 R CA 0.377 56.403 56.100 -0.123 0.000 0.990 72 R CB 0.230 30.441 30.300 -0.149 0.000 0.889 72 R HN -0.051 nan 8.270 nan 0.000 0.452 73 V N 2.485 122.298 119.914 -0.168 0.000 2.427 73 V HA 0.095 4.215 4.120 -0.000 0.000 0.268 73 V C 0.158 176.207 176.094 -0.074 0.000 1.046 73 V CA -0.231 61.980 62.300 -0.149 0.000 0.970 73 V CB 1.386 33.059 31.823 -0.251 0.000 1.001 73 V HN -0.108 nan 8.190 nan 0.000 0.476 74 V N 6.681 126.570 119.914 -0.042 0.000 2.465 74 V HA 0.515 4.635 4.120 -0.000 0.000 0.279 74 V C 0.135 176.228 176.094 -0.001 0.000 1.045 74 V CA -0.304 61.983 62.300 -0.022 0.000 0.938 74 V CB 1.670 33.481 31.823 -0.019 0.000 0.986 74 V HN 0.760 nan 8.190 nan 0.000 0.467 75 V N 0.907 120.822 119.914 0.002 0.000 2.960 75 V HA 0.666 4.786 4.120 -0.000 0.000 0.315 75 V C -0.511 175.588 176.094 0.009 0.000 1.087 75 V CA -0.991 61.317 62.300 0.014 0.000 0.982 75 V CB 2.074 33.910 31.823 0.021 0.000 1.039 75 V HN 0.691 nan 8.190 nan 0.000 0.437 76 D N 1.671 122.078 120.400 0.011 0.000 2.343 76 D HA 0.540 5.179 4.640 -0.000 0.000 0.255 76 D C 1.001 177.306 176.300 0.008 0.000 1.187 76 D CA 0.562 54.567 54.000 0.007 0.000 0.875 76 D CB 1.766 42.571 40.800 0.008 0.000 1.136 76 D HN 0.871 nan 8.370 nan 0.000 0.469 77 A N 3.966 126.789 122.820 0.005 0.000 1.933 77 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 77 A C 1.993 179.581 177.584 0.006 0.000 1.175 77 A CA 1.668 53.708 52.037 0.005 0.000 0.628 77 A CB -0.452 18.549 19.000 0.003 0.000 0.814 77 A HN 0.626 nan 8.150 nan 0.000 0.444 78 A N 0.116 122.939 122.820 0.005 0.000 2.119 78 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 78 A C 2.239 179.827 177.584 0.006 0.000 1.153 78 A CA 1.660 53.700 52.037 0.005 0.000 0.692 78 A CB -0.647 18.356 19.000 0.004 0.000 0.799 78 A HN 0.935 nan 8.150 nan 0.000 0.458 79 S N -0.578 115.126 115.700 0.008 0.000 2.562 79 S HA 0.054 4.524 4.470 -0.000 0.000 0.221 79 S C 0.668 175.275 174.600 0.011 0.000 0.975 79 S CA -0.286 57.919 58.200 0.009 0.000 0.918 79 S CB -0.369 62.837 63.200 0.009 0.000 0.772 79 S HN 0.637 nan 8.310 nan 0.000 0.531 80 Q N 1.266 121.073 119.800 0.012 0.000 2.349 80 Q HA 0.232 4.571 4.340 -0.000 0.000 0.287 80 Q C -0.499 175.510 176.000 0.016 0.000 1.044 80 Q CA 0.792 56.605 55.803 0.016 0.000 0.918 80 Q CB 0.303 29.050 28.738 0.015 0.000 1.242 80 Q HN 0.552 nan 8.270 nan 0.000 0.405 81 E N 1.667 121.879 120.200 0.020 0.000 2.304 81 E HA 0.290 4.639 4.350 -0.000 0.000 0.277 81 E C -1.101 175.517 176.600 0.029 0.000 0.898 81 E CA -0.913 55.499 56.400 0.021 0.000 0.764 81 E CB 1.612 31.322 29.700 0.017 0.000 1.216 81 E HN 0.256 nan 8.360 nan 0.000 0.419 82 R N 2.618 123.135 120.500 0.028 0.000 2.389 82 R HA 0.358 4.698 4.340 -0.000 0.000 0.295 82 R C 0.094 176.415 176.300 0.035 0.000 1.075 82 R CA -0.201 55.921 56.100 0.037 0.000 1.005 82 R CB 0.430 30.748 30.300 0.030 0.000 0.987 82 R HN 0.413 nan 8.270 nan 0.000 0.452 83 R N 0.710 121.242 120.500 0.052 0.000 2.923 83 R HA 0.623 4.963 4.340 -0.000 0.000 0.252 83 R C -0.137 176.168 176.300 0.009 0.000 1.130 83 R CA -0.953 55.170 56.100 0.039 0.000 1.043 83 R CB 1.128 31.464 30.300 0.060 0.000 1.205 83 R HN 0.631 nan 8.270 nan 0.000 0.495 84 A N 0.000 122.805 122.820 -0.025 0.000 2.254 84 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 84 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 84 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486