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 1lng_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIWPSYIDK KKSRREGRKV PEELAIEKPS LKDIEKALKK LGLEPKIYRD DATA SEQUENCE KRYPRQHWEI CGCVEVDYKG NKLQLLKEIC KIIKGKN 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.668 32.600 0.114 0.000 1.302 2 I N 4.564 125.128 120.570 -0.010 0.000 2.460 2 I HA 0.519 4.689 4.170 -0.000 0.000 0.298 2 I C -0.766 175.291 176.117 -0.099 0.000 0.989 2 I CA -0.905 60.298 61.300 -0.161 0.000 1.173 2 I CB 1.893 39.698 38.000 -0.326 0.000 1.338 2 I HN 0.610 nan 8.210 nan 0.000 0.456 3 I N 4.415 124.830 120.570 -0.257 0.000 2.410 3 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 3 I C -1.114 174.715 176.117 -0.482 0.000 1.009 3 I CA -0.470 60.739 61.300 -0.152 0.000 1.111 3 I CB 1.212 39.176 38.000 -0.058 0.000 1.262 3 I HN 0.471 nan 8.210 nan 0.000 0.443 4 W N 7.786 128.629 121.300 -0.761 0.000 2.365 4 W HA 0.351 5.012 4.660 0.001 0.000 0.316 4 W C -1.567 174.534 176.519 -0.696 0.000 1.164 4 W CA -1.435 55.387 57.345 -0.872 0.000 1.204 4 W CB 0.655 29.277 29.460 -1.397 0.000 1.213 4 W HN 0.326 nan 8.180 nan 0.000 0.539 5 P HA -0.207 nan 4.420 nan 0.000 0.216 5 P C 1.464 178.680 177.300 -0.139 0.000 1.150 5 P CA 1.825 64.854 63.100 -0.119 0.000 0.837 5 P CB 0.111 31.769 31.700 -0.070 0.000 0.786 6 S N -1.485 114.062 115.700 -0.255 0.000 2.420 6 S HA -0.204 4.265 4.470 -0.000 0.000 0.237 6 S C 1.649 176.220 174.600 -0.048 0.000 1.023 6 S CA 1.081 59.157 58.200 -0.207 0.000 0.991 6 S CB -1.142 61.841 63.200 -0.363 0.000 0.792 6 S HN 0.124 nan 8.310 nan 0.000 0.488 7 Y N 1.384 121.621 120.300 -0.106 0.000 2.256 7 Y HA -0.042 4.507 4.550 -0.001 0.000 0.288 7 Y C 1.901 177.787 175.900 -0.024 0.000 1.155 7 Y CA 0.225 58.298 58.100 -0.045 0.000 1.203 7 Y CB -0.630 37.821 38.460 -0.015 0.000 0.980 7 Y HN 0.446 nan 8.280 nan 0.000 0.530 8 I N -4.000 116.642 120.570 0.120 0.000 4.147 8 I HA 0.269 4.439 4.170 -0.000 0.000 0.329 8 I C -0.126 176.011 176.117 0.033 0.000 1.424 8 I CA -0.310 61.029 61.300 0.066 0.000 1.127 8 I CB 0.246 38.276 38.000 0.051 0.000 1.128 8 I HN -0.288 nan 8.210 nan 0.000 0.417 9 D N 3.187 123.600 120.400 0.023 0.000 2.363 9 D HA 0.016 4.656 4.640 -0.000 0.000 0.263 9 D C 1.152 177.465 176.300 0.021 0.000 1.258 9 D CA 0.434 54.441 54.000 0.012 0.000 0.907 9 D CB 1.239 42.037 40.800 -0.003 0.000 1.107 9 D HN 0.207 nan 8.370 nan 0.000 0.495 10 K N 2.868 123.279 120.400 0.018 0.000 2.211 10 K HA -0.145 4.174 4.320 -0.000 0.000 0.204 10 K C 1.410 178.022 176.600 0.021 0.000 1.047 10 K CA 1.051 57.350 56.287 0.019 0.000 0.935 10 K CB 0.274 32.783 32.500 0.015 0.000 0.728 10 K HN 0.334 nan 8.250 nan 0.000 0.452 11 K N 0.459 120.871 120.400 0.020 0.000 2.288 11 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 11 K C 0.242 176.862 176.600 0.033 0.000 1.048 11 K CA 0.783 57.085 56.287 0.025 0.000 0.956 11 K CB 0.103 32.617 32.500 0.024 0.000 0.746 11 K HN 0.050 nan 8.250 nan 0.000 0.461 12 K N 1.521 121.941 120.400 0.034 0.000 2.118 12 K HA 0.121 4.441 4.320 -0.000 0.000 0.267 12 K C 0.194 176.822 176.600 0.048 0.000 0.991 12 K CA -0.453 55.861 56.287 0.045 0.000 0.916 12 K CB 1.589 34.116 32.500 0.046 0.000 1.041 12 K HN 0.005 nan 8.250 nan 0.000 0.455 13 S N 1.353 117.085 115.700 0.053 0.000 2.655 13 S HA 0.218 4.688 4.470 -0.000 0.000 0.265 13 S C 1.080 175.715 174.600 0.058 0.000 1.240 13 S CA -0.732 57.498 58.200 0.049 0.000 0.986 13 S CB 1.093 64.321 63.200 0.046 0.000 0.985 13 S HN 0.575 nan 8.310 nan 0.000 0.562 14 R N 0.297 120.828 120.500 0.051 0.000 2.073 14 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 14 R C 2.428 178.769 176.300 0.068 0.000 1.134 14 R CA 1.451 57.585 56.100 0.057 0.000 0.952 14 R CB -0.663 29.661 30.300 0.041 0.000 0.850 14 R HN 0.601 nan 8.270 nan 0.000 0.433 15 R N 1.864 122.398 120.500 0.057 0.000 2.133 15 R HA -0.159 4.181 4.340 -0.000 0.000 0.247 15 R C 1.402 177.747 176.300 0.075 0.000 1.151 15 R CA 1.715 57.849 56.100 0.057 0.000 0.971 15 R CB -0.222 30.104 30.300 0.045 0.000 0.866 15 R HN 0.382 nan 8.270 nan 0.000 0.447 16 E N -1.738 118.513 120.200 0.087 0.000 2.512 16 E HA 0.116 4.466 4.350 -0.000 0.000 0.195 16 E C 0.705 177.413 176.600 0.179 0.000 1.083 16 E CA 0.484 56.950 56.400 0.109 0.000 0.873 16 E CB 0.339 30.096 29.700 0.095 0.000 0.897 16 E HN 0.626 nan 8.360 nan 0.000 0.514 17 G N 2.040 110.953 108.800 0.188 0.000 2.229 17 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.189 17 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.189 17 G C 0.328 175.360 174.900 0.220 0.000 1.000 17 G CA -0.367 44.898 45.100 0.276 0.000 0.663 17 G HN 0.210 nan 8.290 nan 0.000 0.493 18 R N 1.063 121.645 120.500 0.137 0.000 2.489 18 R HA 0.479 4.819 4.340 -0.000 0.000 0.287 18 R C 0.977 177.328 176.300 0.084 0.000 1.053 18 R CA 0.389 56.556 56.100 0.111 0.000 1.036 18 R CB 0.213 30.556 30.300 0.071 0.000 0.966 18 R HN 0.266 nan 8.270 nan 0.000 0.432 19 K N 2.183 122.622 120.400 0.064 0.000 2.402 19 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 19 K C -0.490 176.106 176.600 -0.007 0.000 1.056 19 K CA -0.103 56.176 56.287 -0.012 0.000 1.069 19 K CB 1.340 33.750 32.500 -0.151 0.000 0.888 19 K HN 0.243 nan 8.250 nan 0.000 0.546 20 V N 3.311 123.236 119.914 0.019 0.000 2.628 20 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 20 V C -2.334 173.769 176.094 0.016 0.000 1.045 20 V CA -2.481 59.827 62.300 0.014 0.000 0.905 20 V CB 2.071 33.908 31.823 0.022 0.000 0.997 20 V HN 0.020 nan 8.190 nan 0.000 0.436 21 P HA 0.164 nan 4.420 nan 0.000 0.272 21 P C 0.583 177.891 177.300 0.013 0.000 1.240 21 P CA -0.079 63.028 63.100 0.012 0.000 0.791 21 P CB 0.806 32.510 31.700 0.008 0.000 0.978 22 E N 1.189 121.397 120.200 0.014 0.000 2.058 22 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 22 E C 1.522 178.129 176.600 0.011 0.000 0.997 22 E CA 1.422 57.830 56.400 0.014 0.000 0.801 22 E CB -0.243 29.465 29.700 0.013 0.000 0.746 22 E HN 0.597 nan 8.360 nan 0.000 0.450 23 E N 0.460 120.665 120.200 0.009 0.000 2.472 23 E HA -0.123 4.227 4.350 -0.000 0.000 0.200 23 E C 1.950 178.554 176.600 0.006 0.000 1.046 23 E CA 0.541 56.945 56.400 0.007 0.000 0.871 23 E CB -0.210 29.494 29.700 0.006 0.000 0.806 23 E HN 0.329 nan 8.360 nan 0.000 0.533 24 L N 0.136 121.364 121.223 0.007 0.000 2.642 24 L HA 0.292 4.632 4.340 -0.000 0.000 0.233 24 L C 1.175 178.050 176.870 0.008 0.000 1.077 24 L CA -0.019 54.824 54.840 0.006 0.000 0.879 24 L CB 0.167 42.229 42.059 0.005 0.000 1.151 24 L HN -0.040 nan 8.230 nan 0.000 0.495 25 A N 1.075 123.902 122.820 0.011 0.000 2.483 25 A HA 0.291 4.611 4.320 -0.000 0.000 0.238 25 A C -0.058 177.533 177.584 0.010 0.000 1.070 25 A CA 0.190 52.236 52.037 0.015 0.000 0.770 25 A CB 0.080 19.092 19.000 0.019 0.000 1.008 25 A HN 0.079 nan 8.150 nan 0.000 0.497 26 I N 1.614 122.189 120.570 0.010 0.000 2.354 26 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 26 I C 0.586 176.706 176.117 0.005 0.000 0.989 26 I CA -0.178 61.125 61.300 0.005 0.000 1.188 26 I CB 1.268 39.269 38.000 0.001 0.000 1.342 26 I HN 0.748 nan 8.210 nan 0.000 0.457 27 E N 6.276 126.479 120.200 0.005 0.000 2.324 27 E HA 0.036 4.386 4.350 -0.000 0.000 0.271 27 E C -0.289 176.312 176.600 0.002 0.000 1.028 27 E CA -0.189 56.214 56.400 0.005 0.000 0.890 27 E CB 0.454 30.158 29.700 0.006 0.000 1.004 27 E HN 0.346 nan 8.360 nan 0.000 0.431 28 K N 2.662 123.062 120.400 0.001 0.000 4.418 28 K HA -0.152 4.168 4.320 -0.000 0.000 0.285 28 K C -2.279 174.316 176.600 -0.008 0.000 0.874 28 K CA 0.052 56.336 56.287 -0.004 0.000 0.844 28 K CB -1.054 31.445 32.500 -0.001 0.000 1.691 28 K HN 0.423 nan 8.250 nan 0.000 0.433 29 P HA 0.015 nan 4.420 nan 0.000 0.275 29 P C -0.234 177.054 177.300 -0.019 0.000 1.228 29 P CA -0.270 62.822 63.100 -0.014 0.000 0.786 29 P CB 1.386 33.078 31.700 -0.015 0.000 0.927 30 S N 2.354 118.042 115.700 -0.020 0.000 2.489 30 S HA 0.256 4.725 4.470 -0.000 0.000 0.291 30 S C 1.403 175.985 174.600 -0.030 0.000 1.151 30 S CA -0.857 57.329 58.200 -0.023 0.000 1.082 30 S CB 0.585 63.773 63.200 -0.020 0.000 1.019 30 S HN 0.329 nan 8.310 nan 0.000 0.492 31 L N 2.080 123.282 121.223 -0.034 0.000 2.131 31 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 31 L C 2.701 179.544 176.870 -0.044 0.000 1.092 31 L CA 1.316 56.129 54.840 -0.045 0.000 0.759 31 L CB -0.627 41.404 42.059 -0.048 0.000 0.903 31 L HN 0.804 nan 8.230 nan 0.000 0.435 32 K N 0.229 120.606 120.400 -0.038 0.000 2.063 32 K HA -0.200 4.119 4.320 -0.000 0.000 0.208 32 K C 1.723 178.303 176.600 -0.033 0.000 1.048 32 K CA 1.753 58.018 56.287 -0.036 0.000 0.928 32 K CB 0.055 32.537 32.500 -0.029 0.000 0.713 32 K HN 0.249 nan 8.250 nan 0.000 0.442 33 D N 0.427 120.810 120.400 -0.029 0.000 2.117 33 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 33 D C 1.899 178.179 176.300 -0.033 0.000 0.982 33 D CA 0.960 54.944 54.000 -0.027 0.000 0.828 33 D CB -0.077 40.710 40.800 -0.022 0.000 0.967 33 D HN 0.238 nan 8.370 nan 0.000 0.464 34 I N 1.166 121.714 120.570 -0.037 0.000 2.226 34 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 34 I C 2.511 178.598 176.117 -0.049 0.000 1.100 34 I CA 1.039 62.314 61.300 -0.043 0.000 1.374 34 I CB -0.177 37.794 38.000 -0.048 0.000 1.057 34 I HN 0.036 nan 8.210 nan 0.000 0.413 35 E N 1.683 121.853 120.200 -0.050 0.000 2.051 35 E HA -0.290 4.060 4.350 -0.000 0.000 0.192 35 E C 2.162 178.736 176.600 -0.044 0.000 0.991 35 E CA 1.461 57.830 56.400 -0.052 0.000 0.799 35 E CB -0.035 29.632 29.700 -0.056 0.000 0.748 35 E HN 0.373 nan 8.360 nan 0.000 0.449 36 K N -0.032 120.345 120.400 -0.039 0.000 2.026 36 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 36 K C 2.157 178.737 176.600 -0.033 0.000 1.048 36 K CA 1.159 57.426 56.287 -0.033 0.000 0.929 36 K CB -0.186 32.298 32.500 -0.028 0.000 0.713 36 K HN 0.168 nan 8.250 nan 0.000 0.439 37 A N 1.125 123.924 122.820 -0.036 0.000 1.902 37 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 37 A C 2.078 179.633 177.584 -0.048 0.000 1.181 37 A CA 1.296 53.310 52.037 -0.038 0.000 0.623 37 A CB -0.553 18.424 19.000 -0.039 0.000 0.818 37 A HN 0.273 nan 8.150 nan 0.000 0.443 38 L N -1.037 120.152 121.223 -0.056 0.000 2.141 38 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 38 L C 2.537 179.378 176.870 -0.049 0.000 1.094 38 L CA 1.448 56.246 54.840 -0.068 0.000 0.763 38 L CB -0.279 41.735 42.059 -0.074 0.000 0.908 38 L HN 0.335 nan 8.230 nan 0.000 0.437 39 K N 0.140 120.518 120.400 -0.038 0.000 2.103 39 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 39 K C 2.107 178.693 176.600 -0.022 0.000 1.052 39 K CA 0.996 57.266 56.287 -0.027 0.000 0.945 39 K CB -0.037 32.447 32.500 -0.026 0.000 0.722 39 K HN 0.118 nan 8.250 nan 0.000 0.443 40 K N 1.315 121.700 120.400 -0.025 0.000 2.211 40 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 40 K C 1.424 178.014 176.600 -0.017 0.000 1.047 40 K CA 1.074 57.350 56.287 -0.019 0.000 0.935 40 K CB 0.034 32.522 32.500 -0.021 0.000 0.728 40 K HN 0.092 nan 8.250 nan 0.000 0.452 41 L N -0.234 120.974 121.223 -0.025 0.000 2.612 41 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 41 L C 1.039 177.908 176.870 -0.002 0.000 1.140 41 L CA 0.421 55.249 54.840 -0.021 0.000 0.896 41 L CB 0.271 42.300 42.059 -0.051 0.000 1.065 41 L HN 0.607 nan 8.230 nan 0.000 0.447 42 G N -0.025 108.774 108.800 -0.001 0.000 2.176 42 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 42 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 42 G C 0.165 175.076 174.900 0.018 0.000 0.979 42 G CA -0.106 45.001 45.100 0.011 0.000 0.641 42 G HN 0.217 nan 8.290 nan 0.000 0.530 43 L N 0.234 121.462 121.223 0.008 0.000 2.448 43 L HA 0.615 4.955 4.340 -0.000 0.000 0.258 43 L C 0.434 177.307 176.870 0.005 0.000 1.104 43 L CA -0.921 53.930 54.840 0.018 0.000 0.800 43 L CB 0.698 42.757 42.059 0.001 0.000 1.241 43 L HN 0.056 nan 8.230 nan 0.000 0.472 44 E N 2.023 122.231 120.200 0.012 0.000 2.546 44 E HA 0.278 4.628 4.350 -0.000 0.000 0.227 44 E C -2.497 174.101 176.600 -0.004 0.000 1.009 44 E CA -1.717 54.684 56.400 0.002 0.000 0.813 44 E CB 0.747 30.452 29.700 0.008 0.000 1.269 44 E HN 0.275 nan 8.360 nan 0.000 0.432 45 P HA 0.184 nan 4.420 nan 0.000 0.274 45 P C -0.672 176.604 177.300 -0.040 0.000 1.237 45 P CA -0.453 62.630 63.100 -0.028 0.000 0.793 45 P CB 1.095 32.768 31.700 -0.045 0.000 0.977 46 K N 1.677 122.053 120.400 -0.040 0.000 2.565 46 K HA 0.487 4.807 4.320 -0.000 0.000 0.249 46 K C -0.422 176.058 176.600 -0.199 0.000 0.958 46 K CA -0.445 55.768 56.287 -0.123 0.000 0.806 46 K CB 1.661 34.120 32.500 -0.067 0.000 1.194 46 K HN 0.373 nan 8.250 nan 0.000 0.434 47 I N 3.010 123.397 120.570 -0.304 0.000 2.472 47 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 47 I C -0.711 175.115 176.117 -0.484 0.000 1.016 47 I CA -0.546 60.603 61.300 -0.251 0.000 1.348 47 I CB 0.535 38.434 38.000 -0.168 0.000 1.417 47 I HN 0.501 nan 8.210 nan 0.000 0.521 48 Y N 5.095 125.341 120.300 -0.090 0.000 2.426 48 Y HA 0.356 4.906 4.550 -0.001 0.000 0.325 48 Y C 0.907 176.776 175.900 -0.050 0.000 0.989 48 Y CA -0.785 57.274 58.100 -0.068 0.000 1.284 48 Y CB 1.085 39.495 38.460 -0.084 0.000 1.104 48 Y HN 0.425 nan 8.280 nan 0.000 0.481 49 R N 0.722 121.253 120.500 0.052 0.000 2.236 49 R HA -0.059 4.281 4.340 -0.000 0.000 0.208 49 R C 0.110 176.454 176.300 0.072 0.000 1.036 49 R CA 1.299 57.425 56.100 0.042 0.000 1.001 49 R CB -0.015 30.289 30.300 0.006 0.000 0.896 49 R HN 0.756 nan 8.270 nan 0.000 0.464 50 D N 0.644 121.103 120.400 0.099 0.000 2.224 50 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 50 D C 0.245 176.617 176.300 0.119 0.000 0.965 50 D CA 0.714 54.772 54.000 0.097 0.000 0.852 50 D CB 0.096 40.957 40.800 0.101 0.000 0.947 50 D HN -0.149 nan 8.370 nan 0.000 0.494 51 K N 1.200 121.695 120.400 0.158 0.000 2.326 51 K HA 0.357 4.676 4.320 -0.000 0.000 0.275 51 K C 0.029 176.812 176.600 0.304 0.000 1.018 51 K CA -0.071 56.359 56.287 0.240 0.000 0.962 51 K CB 1.079 33.734 32.500 0.258 0.000 0.953 51 K HN 0.085 nan 8.250 nan 0.000 0.475 52 R N 1.290 121.943 120.500 0.255 0.000 2.670 52 R HA 0.217 4.557 4.340 -0.000 0.000 0.289 52 R C -0.912 175.298 176.300 -0.149 0.000 0.965 52 R CA -0.848 55.306 56.100 0.091 0.000 0.899 52 R CB 1.030 31.339 30.300 0.014 0.000 1.173 52 R HN 0.429 nan 8.270 nan 0.000 0.456 53 Y N 4.185 124.139 120.300 -0.576 0.000 2.365 53 Y HA 0.248 4.798 4.550 -0.000 0.000 0.340 53 Y C -1.861 173.722 175.900 -0.530 0.000 1.016 53 Y CA -2.470 55.028 58.100 -1.004 0.000 1.196 53 Y CB 1.271 39.131 38.460 -1.000 0.000 1.167 53 Y HN 0.513 nan 8.280 nan 0.000 0.509 54 P HA -0.171 nan 4.420 nan 0.000 0.217 54 P C 1.056 178.111 177.300 -0.408 0.000 1.148 54 P CA 1.955 64.794 63.100 -0.434 0.000 0.828 54 P CB 0.225 31.678 31.700 -0.412 0.000 0.783 55 R N -1.006 119.032 120.500 -0.769 0.000 2.193 55 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 55 R C 0.447 176.604 176.300 -0.239 0.000 1.110 55 R CA 1.035 56.875 56.100 -0.432 0.000 0.988 55 R CB -0.283 29.741 30.300 -0.460 0.000 0.871 55 R HN 0.304 nan 8.270 nan 0.000 0.458 56 Q N -0.975 118.581 119.800 -0.406 0.000 2.928 56 Q HA 0.070 4.410 4.340 -0.000 0.000 0.353 56 Q C -0.044 175.471 176.000 -0.809 0.000 0.870 56 Q CA -0.119 55.127 55.803 -0.928 0.000 0.963 56 Q CB 0.856 29.062 28.738 -0.887 0.000 1.419 56 Q HN 0.458 nan 8.270 nan 0.000 0.396 57 H N -2.006 116.863 119.070 -0.336 0.000 2.489 57 H HA -0.189 4.367 4.556 -0.000 0.000 0.295 57 H C 1.253 176.567 175.328 -0.024 0.000 1.082 57 H CA 1.664 57.635 56.048 -0.128 0.000 1.295 57 H CB -0.169 29.596 29.762 0.006 0.000 1.380 57 H HN 0.687 nan 8.280 nan 0.000 0.548 58 W N 2.070 122.977 121.300 -0.656 0.000 2.584 58 W HA 0.108 4.768 4.660 0.000 0.000 0.264 58 W C 0.384 176.812 176.519 -0.152 0.000 1.264 58 W CA 0.056 57.187 57.345 -0.357 0.000 1.306 58 W CB -0.013 29.225 29.460 -0.370 0.000 1.110 58 W HN 0.284 nan 8.180 nan 0.000 0.606 59 E N 2.287 122.070 120.200 -0.695 0.000 2.044 59 E HA 0.195 4.545 4.350 -0.000 0.000 0.282 59 E C -0.295 176.184 176.600 -0.201 0.000 1.031 59 E CA -0.652 55.487 56.400 -0.435 0.000 0.824 59 E CB 0.220 29.546 29.700 -0.624 0.000 1.076 59 E HN 0.330 nan 8.360 nan 0.000 0.395 60 I N 6.301 126.824 120.570 -0.078 0.000 2.532 60 I HA -0.064 4.106 4.170 -0.000 0.000 0.302 60 I C 1.417 177.535 176.117 0.002 0.000 1.176 60 I CA -0.436 60.856 61.300 -0.013 0.000 1.975 60 I CB -0.740 37.270 38.000 0.016 0.000 1.536 60 I HN 0.727 nan 8.210 nan 0.000 0.919 61 C N 1.734 121.040 119.300 0.009 0.000 2.485 61 C HA 0.482 4.942 4.460 -0.000 0.000 0.277 61 C C 1.364 176.392 174.990 0.064 0.000 1.376 61 C CA 0.124 59.156 59.018 0.023 0.000 1.759 61 C CB -1.348 26.398 27.740 0.008 0.000 1.970 61 C HN 0.862 nan 8.230 nan 0.000 0.509 62 G N 0.066 108.942 108.800 0.126 0.000 2.782 62 G HA2 0.102 4.061 3.960 -0.000 0.000 0.228 62 G HA3 0.102 4.061 3.960 -0.000 0.000 0.228 62 G C -0.407 174.539 174.900 0.077 0.000 1.372 62 G CA 0.032 45.198 45.100 0.110 0.000 0.862 62 G HN 2.246 nan 8.290 nan 0.000 0.547 63 C N -2.821 116.425 119.300 -0.089 0.000 3.321 63 C HA 0.843 5.303 4.460 -0.000 0.000 0.329 63 C C -0.358 174.515 174.990 -0.195 0.000 1.394 63 C CA -0.412 58.403 59.018 -0.339 0.000 1.291 63 C CB 1.301 28.399 27.740 -1.070 0.000 1.606 63 C HN 1.663 nan 8.230 nan 0.000 0.463 64 V N 1.409 121.180 119.914 -0.239 0.000 2.448 64 V HA 0.598 4.717 4.120 -0.000 0.000 0.295 64 V C -0.221 175.807 176.094 -0.112 0.000 1.025 64 V CA 0.064 62.297 62.300 -0.112 0.000 0.859 64 V CB 1.393 33.156 31.823 -0.101 0.000 0.988 64 V HN 0.962 nan 8.190 nan 0.000 0.431 65 E N 3.601 123.809 120.200 0.013 0.000 2.151 65 E HA 0.730 5.080 4.350 -0.000 0.000 0.275 65 E C -1.514 175.105 176.600 0.031 0.000 0.936 65 E CA -0.450 55.955 56.400 0.009 0.000 0.777 65 E CB 1.776 31.517 29.700 0.068 0.000 1.108 65 E HN 0.575 nan 8.360 nan 0.000 0.401 66 V N 2.161 122.086 119.914 0.018 0.000 2.851 66 V HA 0.232 4.352 4.120 -0.000 0.000 0.307 66 V C -0.724 175.413 176.094 0.070 0.000 1.129 66 V CA -1.237 61.084 62.300 0.034 0.000 0.932 66 V CB 1.817 33.648 31.823 0.013 0.000 1.024 66 V HN 0.695 nan 8.190 nan 0.000 0.426 67 D N 2.387 122.834 120.400 0.079 0.000 2.339 67 D HA 0.371 5.010 4.640 -0.000 0.000 0.256 67 D C -1.242 175.161 176.300 0.172 0.000 1.214 67 D CA 0.529 54.583 54.000 0.091 0.000 0.877 67 D CB 0.408 41.242 40.800 0.058 0.000 1.111 67 D HN 0.575 nan 8.370 nan 0.000 0.478 68 Y N 2.393 122.693 120.300 0.000 0.000 2.457 68 Y HA 0.346 4.895 4.550 -0.001 0.000 0.343 68 Y C -0.075 175.825 175.900 0.001 0.000 0.994 68 Y CA -0.826 57.274 58.100 0.000 0.000 1.031 68 Y CB 1.853 40.314 38.460 0.000 0.000 1.246 68 Y HN 0.314 nan 8.280 nan 0.000 0.449 69 K N 3.122 123.127 120.400 -0.658 0.000 2.413 69 K HA 0.353 4.672 4.320 -0.000 0.000 0.204 69 K C 0.545 176.813 176.600 -0.554 0.000 1.041 69 K CA 0.107 56.135 56.287 -0.431 0.000 1.082 69 K CB 1.186 33.539 32.500 -0.245 0.000 0.871 69 K HN 0.732 nan 8.250 nan 0.000 0.535 70 G N 0.694 108.810 108.800 -1.141 0.000 2.583 70 G HA2 0.047 4.007 3.960 -0.000 0.000 0.280 70 G HA3 0.047 4.007 3.960 -0.000 0.000 0.280 70 G C -0.733 174.098 174.900 -0.115 0.000 1.376 70 G CA -0.566 44.189 45.100 -0.575 0.000 1.043 70 G HN 0.088 nan 8.290 nan 0.000 0.538 71 N N -0.083 118.663 118.700 0.076 0.000 2.468 71 N HA -0.021 4.718 4.740 -0.000 0.000 0.265 71 N C 1.156 176.790 175.510 0.207 0.000 1.199 71 N CA 0.006 53.121 53.050 0.109 0.000 0.928 71 N CB 1.400 39.929 38.487 0.071 0.000 1.059 71 N HN 0.597 nan 8.380 nan 0.000 0.467 72 K N 4.415 124.895 120.400 0.134 0.000 2.001 72 K HA -0.076 4.243 4.320 -0.000 0.000 0.208 72 K C 1.812 178.427 176.600 0.025 0.000 1.048 72 K CA 0.546 56.897 56.287 0.106 0.000 0.932 72 K CB -0.104 32.428 32.500 0.054 0.000 0.715 72 K HN 0.442 nan 8.250 nan 0.000 0.437 73 L N 1.494 122.713 121.223 -0.006 0.000 2.042 73 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 73 L C 2.276 179.140 176.870 -0.010 0.000 1.076 73 L CA 1.832 56.652 54.840 -0.034 0.000 0.749 73 L CB -1.011 41.030 42.059 -0.031 0.000 0.893 73 L HN 0.369 nan 8.230 nan 0.000 0.432 74 Q N -0.932 118.879 119.800 0.018 0.000 2.170 74 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 74 Q C 2.003 178.007 176.000 0.007 0.000 0.976 74 Q CA 1.142 56.959 55.803 0.023 0.000 0.858 74 Q CB -0.452 28.315 28.738 0.048 0.000 0.907 74 Q HN 0.414 nan 8.270 nan 0.000 0.433 75 L N -0.562 120.659 121.223 -0.003 0.000 2.093 75 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 75 L C 1.708 178.525 176.870 -0.089 0.000 1.085 75 L CA 1.505 56.275 54.840 -0.116 0.000 0.755 75 L CB -0.341 41.520 42.059 -0.330 0.000 0.904 75 L HN 0.247 nan 8.230 nan 0.000 0.435 76 L N -0.825 120.367 121.223 -0.050 0.000 2.093 76 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 76 L C 2.571 179.429 176.870 -0.019 0.000 1.085 76 L CA 1.271 56.096 54.840 -0.026 0.000 0.755 76 L CB -0.601 41.450 42.059 -0.014 0.000 0.904 76 L HN 0.242 nan 8.230 nan 0.000 0.435 77 K N -0.091 120.298 120.400 -0.018 0.000 2.097 77 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 77 K C 1.993 178.584 176.600 -0.016 0.000 1.050 77 K CA 1.156 57.436 56.287 -0.011 0.000 0.938 77 K CB 0.009 32.505 32.500 -0.006 0.000 0.718 77 K HN 0.387 nan 8.250 nan 0.000 0.442 78 E N 0.734 120.919 120.200 -0.025 0.000 2.072 78 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 78 E C 2.115 178.695 176.600 -0.035 0.000 0.982 78 E CA 0.783 57.166 56.400 -0.029 0.000 0.803 78 E CB -0.097 29.582 29.700 -0.036 0.000 0.755 78 E HN 0.255 nan 8.360 nan 0.000 0.453 79 I N 1.004 121.546 120.570 -0.047 0.000 2.151 79 I HA -0.388 3.782 4.170 -0.000 0.000 0.243 79 I C 2.598 178.700 176.117 -0.026 0.000 1.080 79 I CA 1.038 62.312 61.300 -0.043 0.000 1.339 79 I CB -0.323 37.649 38.000 -0.046 0.000 1.039 79 I HN 0.242 nan 8.210 nan 0.000 0.409 80 C N 0.640 119.930 119.300 -0.016 0.000 2.432 80 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 80 C C 2.746 177.731 174.990 -0.009 0.000 1.249 80 C CA 0.925 59.938 59.018 -0.008 0.000 1.725 80 C CB -0.962 26.777 27.740 -0.002 0.000 2.028 80 C HN 0.432 nan 8.230 nan 0.000 0.477 81 K N 0.466 120.860 120.400 -0.010 0.000 2.057 81 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 81 K C 1.712 178.306 176.600 -0.011 0.000 1.049 81 K CA 1.333 57.615 56.287 -0.009 0.000 0.931 81 K CB -0.258 32.237 32.500 -0.008 0.000 0.714 81 K HN 0.496 nan 8.250 nan 0.000 0.440 82 I N 1.056 121.617 120.570 -0.015 0.000 2.099 82 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 82 I C 2.251 178.359 176.117 -0.015 0.000 1.066 82 I CA 1.401 62.691 61.300 -0.016 0.000 1.324 82 I CB -0.261 37.725 38.000 -0.022 0.000 1.037 82 I HN 0.109 nan 8.210 nan 0.000 0.401 83 I N 0.618 121.179 120.570 -0.016 0.000 2.151 83 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 83 I C 2.059 178.171 176.117 -0.010 0.000 1.080 83 I CA 1.673 62.965 61.300 -0.014 0.000 1.339 83 I CB -0.426 37.566 38.000 -0.014 0.000 1.039 83 I HN 0.168 nan 8.210 nan 0.000 0.409 84 K N 0.631 121.026 120.400 -0.008 0.000 2.574 84 K HA -0.008 4.312 4.320 -0.000 0.000 0.193 84 K C 1.434 178.031 176.600 -0.005 0.000 1.035 84 K CA 0.755 57.039 56.287 -0.005 0.000 0.982 84 K CB -0.112 32.386 32.500 -0.003 0.000 0.795 84 K HN 0.445 nan 8.250 nan 0.000 0.491 85 G N 0.657 109.453 108.800 -0.007 0.000 3.377 85 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.257 85 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.257 85 G C -0.198 174.698 174.900 -0.007 0.000 1.038 85 G CA -0.391 44.706 45.100 -0.006 0.000 0.809 85 G HN -0.037 nan 8.290 nan 0.000 0.526 86 K N 2.169 122.565 120.400 -0.008 0.000 2.402 86 K HA 0.063 4.383 4.320 -0.000 0.000 0.285 86 K C 0.476 177.072 176.600 -0.006 0.000 1.054 86 K CA -0.391 55.891 56.287 -0.008 0.000 1.001 86 K CB 0.664 33.158 32.500 -0.009 0.000 0.946 86 K HN 0.163 nan 8.250 nan 0.000 0.473 87 N N 0.000 118.697 118.700 -0.006 0.000 1.763 87 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 87 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 87 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 87 N HN 0.000 nan 8.380 nan 0.000 0.667