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 1is7_1_L DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 P HA 0.033 nan 4.420 nan 0.000 0.221 2 P C -0.210 177.086 177.300 -0.007 0.000 1.155 2 P CA 1.171 64.206 63.100 -0.109 0.000 0.812 2 P CB 0.367 31.971 31.700 -0.159 0.000 0.801 3 Y N -0.173 120.298 120.300 0.285 0.000 2.352 3 Y HA 0.494 5.043 4.550 -0.002 0.000 0.326 3 Y C 0.356 176.367 175.900 0.186 0.000 1.166 3 Y CA -1.045 57.219 58.100 0.273 0.000 1.182 3 Y CB 1.312 39.887 38.460 0.192 0.000 1.216 3 Y HN -0.216 nan 8.280 nan 0.000 0.474 4 L N 3.477 124.890 121.223 0.317 0.000 2.445 4 L HA 0.616 4.955 4.340 -0.002 0.000 0.262 4 L C -1.839 175.092 176.870 0.101 0.000 0.974 4 L CA -0.580 54.310 54.840 0.082 0.000 0.822 4 L CB 1.924 43.830 42.059 -0.254 0.000 1.339 4 L HN 0.533 nan 8.230 nan 0.000 0.409 5 L N 5.853 127.120 121.223 0.073 0.000 2.381 5 L HA 0.683 5.022 4.340 -0.002 0.000 0.274 5 L C -0.542 176.387 176.870 0.099 0.000 0.988 5 L CA -0.619 54.281 54.840 0.099 0.000 0.824 5 L CB 1.791 43.901 42.059 0.084 0.000 1.263 5 L HN 0.632 nan 8.230 nan 0.000 0.410 6 I N 0.548 121.212 120.570 0.157 0.000 3.002 6 I HA 0.950 5.119 4.170 -0.002 0.000 0.310 6 I C -0.368 175.926 176.117 0.296 0.000 1.087 6 I CA -0.446 60.956 61.300 0.169 0.000 1.017 6 I CB 2.449 40.501 38.000 0.086 0.000 1.226 6 I HN 0.640 nan 8.210 nan 0.000 0.443 7 S N 1.607 117.469 115.700 0.270 0.000 2.587 7 S HA 0.715 5.184 4.470 -0.002 0.000 0.269 7 S C -0.842 173.917 174.600 0.264 0.000 1.154 7 S CA -0.536 57.852 58.200 0.314 0.000 0.824 7 S CB 1.856 65.160 63.200 0.172 0.000 1.118 7 S HN 1.045 nan 8.310 nan 0.000 0.462 8 T N 0.164 114.885 114.554 0.277 0.000 2.841 8 T HA 0.647 4.997 4.350 -0.002 0.000 0.296 8 T C -1.884 172.893 174.700 0.128 0.000 1.166 8 T CA -0.420 61.797 62.100 0.195 0.000 1.007 8 T CB 1.974 70.981 68.868 0.232 0.000 1.253 8 T HN 0.760 nan 8.240 nan 0.000 0.511 9 Q N 1.319 121.171 119.800 0.087 0.000 2.433 9 Q HA 0.617 4.956 4.340 -0.002 0.000 0.279 9 Q C 0.644 176.670 176.000 0.043 0.000 1.105 9 Q CA -0.841 54.994 55.803 0.053 0.000 0.815 9 Q CB 2.528 31.287 28.738 0.035 0.000 1.403 9 Q HN 0.803 nan 8.270 nan 0.000 0.435 10 I N -1.532 119.055 120.570 0.028 0.000 4.473 10 I HA -0.430 3.739 4.170 -0.002 0.000 0.062 10 I C 0.229 176.364 176.117 0.030 0.000 0.603 10 I CA 1.611 62.925 61.300 0.023 0.000 0.966 10 I CB -0.709 37.302 38.000 0.018 0.000 0.870 10 I HN 0.552 nan 8.210 nan 0.000 0.168 11 R N 0.664 121.190 120.500 0.044 0.000 2.725 11 R HA 0.524 4.863 4.340 -0.002 0.000 0.277 11 R C 0.423 176.771 176.300 0.080 0.000 0.987 11 R CA -0.315 55.816 56.100 0.052 0.000 0.901 11 R CB 1.691 32.014 30.300 0.040 0.000 1.207 11 R HN 0.459 nan 8.270 nan 0.000 0.463 12 M N 0.255 119.913 119.600 0.098 0.000 2.435 12 M HA 0.108 4.587 4.480 -0.002 0.000 0.265 12 M C 0.833 177.193 176.300 0.100 0.000 1.104 12 M CA 1.026 56.414 55.300 0.147 0.000 1.140 12 M CB 0.083 32.801 32.600 0.197 0.000 1.372 12 M HN 0.290 nan 8.290 nan 0.000 0.456 13 E N 1.784 122.025 120.200 0.069 0.000 2.526 13 E HA 0.125 4.474 4.350 -0.002 0.000 0.198 13 E C 0.281 176.902 176.600 0.035 0.000 1.091 13 E CA 0.204 56.631 56.400 0.045 0.000 0.880 13 E CB -0.110 29.612 29.700 0.037 0.000 0.873 13 E HN 0.414 nan 8.360 nan 0.000 0.527 14 V N -0.786 119.153 119.914 0.042 0.000 3.120 14 V HA 0.621 4.741 4.120 -0.002 0.000 0.303 14 V C -0.049 176.070 176.094 0.043 0.000 1.238 14 V CA -0.284 62.036 62.300 0.034 0.000 1.008 14 V CB 1.963 33.804 31.823 0.030 0.000 1.064 14 V HN 0.173 nan 8.190 nan 0.000 0.434 15 G N 3.466 112.290 108.800 0.040 0.000 2.510 15 G HA2 0.631 4.590 3.960 -0.002 0.000 0.280 15 G HA3 0.631 4.590 3.960 -0.002 0.000 0.280 15 G C -2.395 172.533 174.900 0.046 0.000 1.386 15 G CA -0.898 44.233 45.100 0.052 0.000 1.047 15 G HN 0.737 nan 8.290 nan 0.000 0.527 16 P HA 0.251 nan 4.420 nan 0.000 0.273 16 P C -0.714 176.644 177.300 0.096 0.000 1.250 16 P CA 0.106 63.257 63.100 0.086 0.000 0.793 16 P CB 0.866 32.600 31.700 0.058 0.000 1.011 17 T N 1.894 116.523 114.554 0.125 0.000 2.848 17 T HA 0.386 4.735 4.350 -0.002 0.000 0.285 17 T C 0.100 174.893 174.700 0.154 0.000 0.995 17 T CA -0.473 61.695 62.100 0.114 0.000 0.970 17 T CB 0.612 69.512 68.868 0.054 0.000 0.976 17 T HN 0.229 nan 8.240 nan 0.000 0.441 18 M N 3.750 123.444 119.600 0.157 0.000 2.146 18 M HA 0.238 4.717 4.480 -0.002 0.000 0.357 18 M C 1.167 177.556 176.300 0.147 0.000 1.261 18 M CA -0.290 55.118 55.300 0.182 0.000 1.106 18 M CB 0.896 33.596 32.600 0.167 0.000 1.612 18 M HN 0.574 nan 8.290 nan 0.000 0.470 19 V N 0.191 120.196 119.914 0.151 0.000 3.556 19 V HA 0.672 4.791 4.120 -0.002 0.000 0.287 19 V C 0.485 176.630 176.094 0.084 0.000 1.422 19 V CA 0.375 62.722 62.300 0.078 0.000 1.038 19 V CB 0.311 32.147 31.823 0.021 0.000 0.850 19 V HN 0.897 nan 8.190 nan 0.000 0.437 20 G N 0.501 109.417 108.800 0.192 0.000 2.547 20 G HA2 0.492 4.451 3.960 -0.002 0.000 0.291 20 G HA3 0.492 4.451 3.960 -0.002 0.000 0.291 20 G C -1.978 173.129 174.900 0.346 0.000 1.471 20 G CA 0.001 45.235 45.100 0.223 0.000 0.798 20 G HN 0.308 nan 8.290 nan 0.000 0.504 21 D N -0.973 119.604 120.400 0.294 0.000 2.569 21 D HA 0.274 4.913 4.640 -0.002 0.000 0.266 21 D C 0.837 177.300 176.300 0.272 0.000 1.164 21 D CA -0.559 53.593 54.000 0.253 0.000 1.071 21 D CB 2.098 42.988 40.800 0.150 0.000 1.183 21 D HN 0.484 nan 8.370 nan 0.000 0.613 22 E N -0.999 119.259 120.200 0.097 0.000 2.160 22 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 22 E C 0.587 177.135 176.600 -0.087 0.000 0.991 22 E CA 1.099 57.467 56.400 -0.053 0.000 0.810 22 E CB 0.026 29.594 29.700 -0.220 0.000 0.742 22 E HN 0.364 nan 8.360 nan 0.000 0.466 23 H N -0.061 119.110 119.070 0.169 0.000 2.605 23 H HA 0.290 4.845 4.556 -0.001 0.000 0.308 23 H C -0.293 175.099 175.328 0.107 0.000 1.080 23 H CA -0.130 55.989 56.048 0.120 0.000 1.119 23 H CB 0.199 30.015 29.762 0.091 0.000 1.479 23 H HN -0.068 nan 8.280 nan 0.000 0.537 24 S N 0.939 116.756 115.700 0.194 0.000 2.610 24 S HA -0.006 4.463 4.470 -0.002 0.000 0.273 24 S C 0.430 175.027 174.600 -0.006 0.000 1.274 24 S CA -0.716 57.527 58.200 0.072 0.000 1.023 24 S CB 1.596 64.786 63.200 -0.017 0.000 0.962 24 S HN 0.391 nan 8.310 nan 0.000 0.523 25 D N 1.938 122.320 120.400 -0.029 0.000 2.389 25 D HA 0.062 4.701 4.640 -0.002 0.000 0.263 25 D C -1.707 174.522 176.300 -0.119 0.000 1.255 25 D CA -1.448 52.531 54.000 -0.035 0.000 0.914 25 D CB 0.973 41.773 40.800 -0.001 0.000 1.116 25 D HN 0.088 nan 8.370 nan 0.000 0.502 26 P HA -0.133 nan 4.420 nan 0.000 0.218 26 P C 0.881 178.117 177.300 -0.106 0.000 1.148 26 P CA 1.125 64.158 63.100 -0.111 0.000 0.822 26 P CB 0.325 32.010 31.700 -0.025 0.000 0.784 27 E N -0.785 119.377 120.200 -0.065 0.000 2.047 27 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 27 E C 1.918 178.481 176.600 -0.062 0.000 0.987 27 E CA 0.758 57.129 56.400 -0.048 0.000 0.799 27 E CB -0.835 28.851 29.700 -0.023 0.000 0.752 27 E HN 0.112 nan 8.360 nan 0.000 0.449 28 L N 1.009 122.195 121.223 -0.062 0.000 2.042 28 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 28 L C 2.169 178.964 176.870 -0.126 0.000 1.076 28 L CA 1.674 56.478 54.840 -0.060 0.000 0.749 28 L CB -0.328 41.711 42.059 -0.032 0.000 0.893 28 L HN 0.124 nan 8.230 nan 0.000 0.432 29 M N -0.991 118.475 119.600 -0.223 0.000 2.117 29 M HA -0.247 4.232 4.480 -0.002 0.000 0.262 29 M C 2.313 178.507 176.300 -0.176 0.000 1.065 29 M CA 1.706 56.818 55.300 -0.313 0.000 1.114 29 M CB -1.354 30.817 32.600 -0.715 0.000 1.361 29 M HN 0.497 nan 8.290 nan 0.000 0.408 30 Q N 0.145 119.868 119.800 -0.129 0.000 2.119 30 Q HA -0.193 4.146 4.340 -0.002 0.000 0.201 30 Q C 1.983 177.949 176.000 -0.056 0.000 0.972 30 Q CA 1.361 57.121 55.803 -0.070 0.000 0.847 30 Q CB 0.062 28.771 28.738 -0.049 0.000 0.903 30 Q HN 0.585 nan 8.270 nan 0.000 0.433 31 Q N -0.132 119.635 119.800 -0.055 0.000 2.170 31 Q HA -0.128 4.211 4.340 -0.002 0.000 0.203 31 Q C 1.919 177.894 176.000 -0.042 0.000 0.976 31 Q CA 1.041 56.821 55.803 -0.038 0.000 0.858 31 Q CB 0.058 28.781 28.738 -0.025 0.000 0.907 31 Q HN 0.420 nan 8.270 nan 0.000 0.433 32 L N -0.990 120.198 121.223 -0.059 0.000 2.492 32 L HA 0.117 4.456 4.340 -0.002 0.000 0.223 32 L C 1.045 177.884 176.870 -0.052 0.000 1.132 32 L CA 0.358 55.163 54.840 -0.058 0.000 0.850 32 L CB -0.039 41.975 42.059 -0.075 0.000 0.966 32 L HN 0.384 nan 8.230 nan 0.000 0.454 33 G N 0.789 109.556 108.800 -0.054 0.000 2.198 33 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.257 33 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.257 33 G C 0.259 175.117 174.900 -0.070 0.000 1.042 33 G CA 0.086 45.156 45.100 -0.050 0.000 0.791 33 G HN 0.477 nan 8.290 nan 0.000 0.502 34 A N -0.005 122.773 122.820 -0.069 0.000 2.366 34 A HA 0.793 5.112 4.320 -0.002 0.000 0.272 34 A C 0.858 178.402 177.584 -0.068 0.000 1.135 34 A CA 0.699 52.692 52.037 -0.075 0.000 0.804 34 A CB 0.652 19.647 19.000 -0.009 0.000 1.064 34 A HN 0.974 nan 8.150 nan 0.000 0.499 35 S N 0.885 116.387 115.700 -0.330 0.000 2.669 35 S HA 0.513 4.982 4.470 -0.002 0.000 0.270 35 S C 0.101 174.556 174.600 -0.243 0.000 1.225 35 S CA -0.603 57.383 58.200 -0.356 0.000 0.991 35 S CB 1.056 63.849 63.200 -0.678 0.000 0.987 35 S HN 0.729 nan 8.310 nan 0.000 0.552 36 K N 0.769 121.077 120.400 -0.154 0.000 2.375 36 K HA 0.635 4.954 4.320 -0.002 0.000 0.249 36 K C -0.848 175.749 176.600 -0.004 0.000 0.942 36 K CA -0.812 55.330 56.287 -0.241 0.000 0.806 36 K CB 1.178 33.407 32.500 -0.451 0.000 1.227 36 K HN 0.845 nan 8.250 nan 0.000 0.430 37 R N 1.452 121.987 120.500 0.057 0.000 2.741 37 R HA 0.376 4.715 4.340 -0.002 0.000 0.276 37 R C -1.817 174.447 176.300 -0.060 0.000 1.028 37 R CA -1.153 54.997 56.100 0.083 0.000 0.865 37 R CB 1.205 31.580 30.300 0.125 0.000 1.268 37 R HN 0.567 nan 8.270 nan 0.000 0.475 38 R N 2.108 122.460 120.500 -0.245 0.000 2.468 38 R HA 0.318 4.657 4.340 -0.002 0.000 0.302 38 R C -1.146 174.921 176.300 -0.389 0.000 1.041 38 R CA -0.614 55.157 56.100 -0.548 0.000 0.899 38 R CB 1.968 31.662 30.300 -1.010 0.000 1.167 38 R HN 0.462 nan 8.270 nan 0.000 0.483 39 V N 5.424 125.110 119.914 -0.380 0.000 2.673 39 V HA -0.013 4.106 4.120 -0.002 0.000 0.303 39 V C 1.237 177.173 176.094 -0.263 0.000 1.046 39 V CA -0.031 62.104 62.300 -0.275 0.000 1.126 39 V CB 0.831 32.506 31.823 -0.247 0.000 0.934 39 V HN 0.747 nan 8.190 nan 0.000 0.487 40 L N 4.634 125.749 121.223 -0.180 0.000 2.615 40 L HA 0.192 4.531 4.340 -0.002 0.000 0.284 40 L C 1.434 178.220 176.870 -0.141 0.000 1.237 40 L CA 1.523 56.276 54.840 -0.145 0.000 0.905 40 L CB 0.051 42.050 42.059 -0.100 0.000 1.149 40 L HN 1.065 nan 8.230 nan 0.000 0.499 41 G N 2.921 111.644 108.800 -0.129 0.000 2.299 41 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.237 41 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.237 41 G C 0.341 175.173 174.900 -0.114 0.000 1.027 41 G CA 0.242 45.283 45.100 -0.098 0.000 0.619 41 G HN 0.690 nan 8.290 nan 0.000 0.513 42 N N 0.973 119.545 118.700 -0.214 0.000 2.518 42 N HA 0.391 5.130 4.740 -0.002 0.000 0.283 42 N C 0.449 175.789 175.510 -0.283 0.000 1.119 42 N CA 0.212 53.088 53.050 -0.290 0.000 0.983 42 N CB 0.284 38.325 38.487 -0.743 0.000 1.139 42 N HN 0.651 nan 8.380 nan 0.000 0.465 43 N N 1.609 120.282 118.700 -0.045 0.000 2.575 43 N HA 0.159 4.898 4.740 -0.002 0.000 0.275 43 N C -1.237 174.360 175.510 0.143 0.000 1.202 43 N CA -0.465 52.600 53.050 0.024 0.000 0.945 43 N CB -0.137 38.412 38.487 0.104 0.000 1.247 43 N HN 0.372 nan 8.380 nan 0.000 0.510 44 F N -3.306 116.558 119.950 -0.142 0.000 2.744 44 F HA 0.471 4.997 4.527 -0.001 0.000 0.311 44 F C -1.850 173.832 175.800 -0.196 0.000 1.144 44 F CA -1.704 56.242 58.000 -0.090 0.000 0.938 44 F CB 0.640 39.627 39.000 -0.022 0.000 1.292 44 F HN -0.259 nan 8.300 nan 0.000 0.444 45 Y N 1.068 121.388 120.300 0.033 0.000 2.376 45 Y HA 0.573 5.123 4.550 -0.001 0.000 0.325 45 Y C -0.006 175.913 175.900 0.031 0.000 1.199 45 Y CA -0.577 57.470 58.100 -0.088 0.000 1.206 45 Y CB 1.606 39.975 38.460 -0.151 0.000 1.229 45 Y HN 0.705 nan 8.280 nan 0.000 0.480 46 E N 0.836 121.095 120.200 0.099 0.000 2.340 46 E HA 0.406 4.755 4.350 -0.002 0.000 0.273 46 E C -2.171 174.458 176.600 0.048 0.000 0.891 46 E CA -1.003 55.487 56.400 0.150 0.000 0.757 46 E CB 1.743 31.576 29.700 0.222 0.000 1.231 46 E HN 0.580 nan 8.360 nan 0.000 0.439 47 Y N 1.733 122.143 120.300 0.184 0.000 2.331 47 Y HA 0.330 4.879 4.550 -0.001 0.000 0.338 47 Y C -0.567 175.431 175.900 0.163 0.000 0.976 47 Y CA -0.577 57.592 58.100 0.114 0.000 1.137 47 Y CB 1.146 39.631 38.460 0.042 0.000 1.172 47 Y HN 0.535 nan 8.280 nan 0.000 0.478 48 Y N 0.395 120.799 120.300 0.173 0.000 2.633 48 Y HA 0.920 5.469 4.550 -0.002 0.000 0.339 48 Y C -1.746 174.206 175.900 0.087 0.000 1.045 48 Y CA -1.622 56.544 58.100 0.110 0.000 1.098 48 Y CB 1.137 39.640 38.460 0.070 0.000 1.296 48 Y HN 0.266 nan 8.280 nan 0.000 0.494 49 V N 1.277 121.326 119.914 0.225 0.000 2.888 49 V HA 0.214 4.333 4.120 -0.002 0.000 0.309 49 V C -0.613 175.589 176.094 0.180 0.000 1.114 49 V CA -0.951 61.405 62.300 0.094 0.000 0.940 49 V CB 2.204 34.047 31.823 0.033 0.000 1.021 49 V HN 0.894 nan 8.190 nan 0.000 0.426 50 N N 1.500 120.279 118.700 0.132 0.000 2.461 50 N HA 0.047 4.786 4.740 -0.002 0.000 0.188 50 N C 0.111 175.659 175.510 0.064 0.000 1.134 50 N CA 0.285 53.406 53.050 0.118 0.000 0.878 50 N CB 0.056 38.603 38.487 0.100 0.000 0.972 50 N HN 0.632 nan 8.380 nan 0.000 0.456 51 D N 0.530 120.955 120.400 0.041 0.000 2.329 51 D HA 0.192 4.831 4.640 -0.002 0.000 0.246 51 D C -2.322 173.981 176.300 0.004 0.000 1.111 51 D CA -1.326 52.681 54.000 0.012 0.000 0.941 51 D CB 0.595 41.389 40.800 -0.011 0.000 1.169 51 D HN -0.017 nan 8.370 nan 0.000 0.441 52 P HA 0.082 nan 4.420 nan 0.000 0.275 52 P C -1.673 175.580 177.300 -0.078 0.000 1.228 52 P CA -1.004 62.084 63.100 -0.019 0.000 0.786 52 P CB 0.379 32.070 31.700 -0.014 0.000 0.927 53 P HA -0.221 nan 4.420 nan 0.000 0.217 53 P C 1.466 178.532 177.300 -0.391 0.000 1.148 53 P CA 1.610 64.518 63.100 -0.319 0.000 0.834 53 P CB 0.173 31.575 31.700 -0.495 0.000 0.783 54 R N -0.452 119.896 120.500 -0.254 0.000 2.081 54 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 54 R C 2.324 178.531 176.300 -0.155 0.000 1.131 54 R CA 1.238 57.217 56.100 -0.202 0.000 0.960 54 R CB -0.453 29.791 30.300 -0.094 0.000 0.856 54 R HN 0.088 nan 8.270 nan 0.000 0.436 55 I N 0.553 121.054 120.570 -0.114 0.000 2.179 55 I HA -0.208 3.961 4.170 -0.002 0.000 0.242 55 I C 2.346 178.403 176.117 -0.100 0.000 1.088 55 I CA 1.090 62.341 61.300 -0.083 0.000 1.357 55 I CB -0.934 37.033 38.000 -0.055 0.000 1.051 55 I HN 0.032 nan 8.210 nan 0.000 0.409 56 V N 0.868 120.704 119.914 -0.130 0.000 2.594 56 V HA -0.219 3.900 4.120 -0.002 0.000 0.253 56 V C 2.527 178.524 176.094 -0.162 0.000 1.069 56 V CA 1.161 63.380 62.300 -0.134 0.000 1.082 56 V CB -0.504 31.235 31.823 -0.141 0.000 0.680 56 V HN 0.338 nan 8.190 nan 0.000 0.469 57 L N -0.488 120.604 121.223 -0.218 0.000 2.109 57 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 57 L C 2.341 179.151 176.870 -0.100 0.000 1.086 57 L CA 1.276 55.995 54.840 -0.202 0.000 0.760 57 L CB -0.564 41.321 42.059 -0.290 0.000 0.910 57 L HN 0.324 nan 8.230 nan 0.000 0.437 58 D N 0.319 120.667 120.400 -0.085 0.000 2.097 58 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 58 D C 2.164 178.449 176.300 -0.027 0.000 0.984 58 D CA 1.141 55.115 54.000 -0.044 0.000 0.826 58 D CB -0.022 40.754 40.800 -0.041 0.000 0.973 58 D HN 0.229 nan 8.370 nan 0.000 0.460 59 K N 0.093 120.471 120.400 -0.037 0.000 2.063 59 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 59 K C 1.978 178.582 176.600 0.006 0.000 1.048 59 K CA 0.531 56.806 56.287 -0.020 0.000 0.928 59 K CB -0.127 32.352 32.500 -0.034 0.000 0.713 59 K HN 0.032 nan 8.250 nan 0.000 0.442 60 L N 1.530 122.749 121.223 -0.008 0.000 2.191 60 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 60 L C 2.271 179.241 176.870 0.167 0.000 1.103 60 L CA 1.600 56.471 54.840 0.053 0.000 0.769 60 L CB -0.586 41.434 42.059 -0.066 0.000 0.908 60 L HN 0.242 nan 8.230 nan 0.000 0.438 61 E N -1.529 118.720 120.200 0.082 0.000 2.107 61 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 61 E C 2.319 178.950 176.600 0.052 0.000 0.982 61 E CA 1.199 57.644 56.400 0.076 0.000 0.809 61 E CB -0.056 29.665 29.700 0.036 0.000 0.756 61 E HN 0.499 nan 8.360 nan 0.000 0.459 62 C N 0.796 120.120 119.300 0.039 0.000 2.411 62 C HA -0.025 4.434 4.460 -0.002 0.000 0.279 62 C C 2.195 177.199 174.990 0.023 0.000 1.288 62 C CA 0.625 59.655 59.018 0.020 0.000 1.764 62 C CB -1.024 26.723 27.740 0.013 0.000 1.974 62 C HN 0.320 nan 8.230 nan 0.000 0.498 63 R N 0.312 120.856 120.500 0.073 0.000 2.335 63 R HA 0.271 4.610 4.340 -0.002 0.000 0.223 63 R C 1.454 177.720 176.300 -0.056 0.000 0.940 63 R CA 0.660 56.801 56.100 0.068 0.000 1.086 63 R CB -0.529 29.890 30.300 0.198 0.000 1.073 63 R HN 0.538 nan 8.270 nan 0.000 0.504 64 G N -0.807 107.951 108.800 -0.069 0.000 2.141 64 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.242 64 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.242 64 G C -0.107 174.606 174.900 -0.311 0.000 0.982 64 G CA -0.407 44.566 45.100 -0.212 0.000 0.662 64 G HN 0.238 nan 8.290 nan 0.000 0.527 65 F N 0.210 120.127 119.950 -0.055 0.000 2.397 65 F HA 0.775 5.301 4.527 -0.001 0.000 0.331 65 F C 0.866 176.659 175.800 -0.013 0.000 1.090 65 F CA -0.712 57.261 58.000 -0.046 0.000 1.065 65 F CB 1.385 40.370 39.000 -0.026 0.000 1.184 65 F HN 0.093 nan 8.300 nan 0.000 0.499 66 R N 1.138 121.763 120.500 0.209 0.000 2.750 66 R HA 0.638 4.977 4.340 -0.002 0.000 0.281 66 R C -1.757 174.662 176.300 0.199 0.000 0.972 66 R CA -0.803 55.391 56.100 0.157 0.000 0.912 66 R CB 1.955 32.320 30.300 0.108 0.000 1.187 66 R HN 0.521 nan 8.270 nan 0.000 0.464 67 V N 6.235 126.252 119.914 0.172 0.000 2.479 67 V HA 0.045 4.164 4.120 -0.002 0.000 0.281 67 V C 1.208 177.418 176.094 0.194 0.000 1.031 67 V CA 0.350 62.776 62.300 0.209 0.000 1.038 67 V CB 1.104 33.063 31.823 0.226 0.000 0.981 67 V HN 0.791 nan 8.190 nan 0.000 0.478 68 L N 3.397 124.746 121.223 0.210 0.000 2.316 68 L HA 0.254 4.593 4.340 -0.002 0.000 0.207 68 L C 0.987 177.931 176.870 0.123 0.000 1.070 68 L CA 0.763 55.703 54.840 0.167 0.000 0.820 68 L CB 0.436 42.612 42.059 0.196 0.000 0.992 68 L HN 0.674 nan 8.230 nan 0.000 0.466 69 S N -0.510 115.265 115.700 0.125 0.000 2.537 69 S HA 0.548 5.017 4.470 -0.002 0.000 0.270 69 S C -1.269 173.343 174.600 0.019 0.000 1.142 69 S CA -0.587 57.648 58.200 0.059 0.000 0.870 69 S CB 1.855 65.069 63.200 0.023 0.000 1.112 69 S HN 0.089 nan 8.310 nan 0.000 0.466 70 M N 3.601 123.152 119.600 -0.082 0.000 2.327 70 M HA 0.614 5.093 4.480 -0.002 0.000 0.298 70 M C -1.325 174.808 176.300 -0.278 0.000 1.065 70 M CA -0.078 55.033 55.300 -0.316 0.000 0.916 70 M CB 1.945 34.296 32.600 -0.414 0.000 1.630 70 M HN 0.713 nan 8.290 nan 0.000 0.442 71 T N 2.485 116.839 114.554 -0.333 0.000 2.868 71 T HA 0.775 5.124 4.350 -0.002 0.000 0.306 71 T C -0.798 173.759 174.700 -0.238 0.000 1.224 71 T CA -0.361 61.604 62.100 -0.226 0.000 1.012 71 T CB 1.809 70.593 68.868 -0.140 0.000 1.221 71 T HN 0.901 nan 8.240 nan 0.000 0.499 72 G N 0.409 109.109 108.800 -0.167 0.000 2.410 72 G HA2 0.685 4.644 3.960 -0.002 0.000 0.330 72 G HA3 0.685 4.644 3.960 -0.002 0.000 0.330 72 G C -1.231 173.612 174.900 -0.094 0.000 1.142 72 G CA -0.557 44.461 45.100 -0.137 0.000 0.902 72 G HN 1.016 nan 8.290 nan 0.000 0.491 73 V N 1.573 121.442 119.914 -0.075 0.000 2.739 73 V HA 0.620 4.739 4.120 -0.002 0.000 0.293 73 V C 0.661 176.732 176.094 -0.039 0.000 1.199 73 V CA 1.205 63.473 62.300 -0.053 0.000 0.931 73 V CB 0.931 32.722 31.823 -0.052 0.000 1.052 73 V HN 2.476 nan 8.190 nan 0.000 0.441 74 G N 6.209 114.991 108.800 -0.031 0.000 2.561 74 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.289 74 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.289 74 G C 0.301 175.188 174.900 -0.021 0.000 1.169 74 G CA 0.728 45.815 45.100 -0.022 0.000 0.980 74 G HN 1.038 nan 8.290 nan 0.000 0.550 75 Q N 1.335 121.126 119.800 -0.014 0.000 2.189 75 Q HA 0.297 4.636 4.340 -0.002 0.000 0.221 75 Q C 0.178 176.174 176.000 -0.007 0.000 0.848 75 Q CA 0.480 56.278 55.803 -0.010 0.000 1.007 75 Q CB 0.661 29.398 28.738 -0.003 0.000 1.116 75 Q HN 0.502 nan 8.270 nan 0.000 0.481 76 T N 1.177 115.721 114.554 -0.017 0.000 2.779 76 T HA 0.386 4.735 4.350 -0.002 0.000 0.280 76 T C -0.712 173.954 174.700 -0.057 0.000 0.987 76 T CA -0.466 61.627 62.100 -0.013 0.000 0.966 76 T CB 1.299 70.166 68.868 -0.002 0.000 0.933 76 T HN 0.010 nan 8.240 nan 0.000 0.442 77 L N 5.351 126.535 121.223 -0.064 0.000 2.275 77 L HA 0.657 4.996 4.340 -0.002 0.000 0.288 77 L C -0.875 175.834 176.870 -0.267 0.000 1.046 77 L CA -0.383 54.317 54.840 -0.234 0.000 0.805 77 L CB 0.962 42.876 42.059 -0.242 0.000 1.193 77 L HN 0.430 nan 8.230 nan 0.000 0.426 78 V N 4.710 124.391 119.914 -0.387 0.000 2.604 78 V HA 0.483 4.602 4.120 -0.002 0.000 0.305 78 V C -0.831 175.066 176.094 -0.329 0.000 1.043 78 V CA -0.766 61.414 62.300 -0.200 0.000 0.888 78 V CB 1.987 33.758 31.823 -0.087 0.000 0.995 78 V HN 0.663 nan 8.190 nan 0.000 0.429 79 W N 2.653 123.964 121.300 0.018 0.000 2.587 79 W HA 0.470 5.129 4.660 -0.002 0.000 0.324 79 W C -0.439 176.101 176.519 0.035 0.000 1.040 79 W CA -0.699 56.662 57.345 0.027 0.000 1.222 79 W CB 1.933 31.408 29.460 0.025 0.000 1.381 79 W HN 0.591 nan 8.180 nan 0.000 0.483 80 C N 6.421 125.863 119.300 0.238 0.000 2.251 80 C HA 0.690 5.149 4.460 -0.002 0.000 0.323 80 C C -0.316 174.834 174.990 0.267 0.000 1.241 80 C CA -0.288 58.849 59.018 0.199 0.000 1.601 80 C CB -1.297 26.510 27.740 0.112 0.000 2.251 80 C HN 0.487 nan 8.230 nan 0.000 0.488 81 L N 5.421 126.812 121.223 0.280 0.000 2.331 81 L HA 0.586 4.925 4.340 -0.002 0.000 0.275 81 L C -0.092 177.053 176.870 0.459 0.000 1.022 81 L CA -0.186 54.842 54.840 0.313 0.000 0.812 81 L CB 1.259 43.433 42.059 0.191 0.000 1.257 81 L HN 0.703 nan 8.230 nan 0.000 0.435 82 H N 1.164 120.406 119.070 0.287 0.000 2.600 82 H HA 0.438 4.993 4.556 -0.002 0.000 0.357 82 H C -0.178 175.195 175.328 0.074 0.000 1.106 82 H CA -0.633 55.477 56.048 0.103 0.000 1.193 82 H CB 1.688 31.432 29.762 -0.030 0.000 1.594 82 H HN 0.604 nan 8.280 nan 0.000 0.526 83 K N 2.427 122.473 120.400 -0.589 0.000 3.134 83 K HA 0.276 4.596 4.320 -0.002 0.000 0.164 83 K C -0.461 175.689 176.600 -0.749 0.000 1.133 83 K CA 0.208 56.022 56.287 -0.788 0.000 1.402 83 K CB 0.313 32.214 32.500 -0.999 0.000 1.945 83 K HN 0.625 nan 8.250 nan 0.000 0.482 84 E N 0.000 119.818 120.200 -0.637 0.000 2.725 84 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 84 E CA 0.000 56.162 56.400 -0.397 0.000 0.976 84 E CB 0.000 29.539 29.700 -0.269 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440