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 1m2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEFKHVFVCV QDRPPGHPQG SCAQRGSREV FQAFMEKIQT DPQLFMTTVI DATA SEQUENCE TPTGCMNACM MGPVVVVYPD GVWYGQVKPE DVDEIVEKHL KGGEPVERLV DATA SEQUENCE ISK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.065 52.037 0.046 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 E N -1.410 118.833 120.200 0.072 0.000 3.722 2 E HA 0.723 5.071 4.350 -0.002 0.000 0.276 2 E C -0.646 176.066 176.600 0.185 0.000 0.942 2 E CA 0.029 56.493 56.400 0.107 0.000 1.088 2 E CB 0.727 30.489 29.700 0.103 0.000 2.828 2 E HN 0.884 nan 8.360 nan 0.000 0.539 3 F N 0.289 120.236 119.950 -0.004 0.000 2.639 3 F HA 0.518 5.043 4.527 -0.003 0.000 0.320 3 F C -1.937 173.858 175.800 -0.009 0.000 1.128 3 F CA -0.632 57.352 58.000 -0.026 0.000 1.037 3 F CB 1.461 40.445 39.000 -0.027 0.000 1.288 3 F HN 0.049 nan 8.300 nan 0.000 0.463 4 K N 4.074 123.959 120.400 -0.858 0.000 2.375 4 K HA 0.377 4.695 4.320 -0.002 0.000 0.249 4 K C -1.819 174.164 176.600 -1.029 0.000 0.942 4 K CA -0.970 54.880 56.287 -0.729 0.000 0.806 4 K CB 2.491 34.759 32.500 -0.386 0.000 1.227 4 K HN 0.814 nan 8.250 nan 0.000 0.430 5 H N 1.278 119.889 119.070 -0.765 0.000 2.727 5 H HA 0.351 4.905 4.556 -0.002 0.000 0.330 5 H C -1.328 173.686 175.328 -0.523 0.000 0.986 5 H CA -0.930 54.734 56.048 -0.641 0.000 1.251 5 H CB 1.096 30.656 29.762 -0.337 0.000 1.493 5 H HN 0.166 nan 8.280 nan 0.000 0.515 6 V N 6.681 126.367 119.914 -0.381 0.000 2.370 6 V HA 0.231 4.350 4.120 -0.002 0.000 0.279 6 V C -0.582 175.189 176.094 -0.538 0.000 1.029 6 V CA -0.366 61.661 62.300 -0.455 0.000 0.870 6 V CB 0.660 32.119 31.823 -0.606 0.000 0.984 6 V HN 0.569 nan 8.190 nan 0.000 0.451 7 F N 3.543 123.349 119.950 -0.240 0.000 2.458 7 F HA 0.630 5.157 4.527 -0.001 0.000 0.336 7 F C 0.032 175.732 175.800 -0.166 0.000 1.114 7 F CA -0.799 57.093 58.000 -0.181 0.000 0.987 7 F CB 1.988 40.855 39.000 -0.223 0.000 1.130 7 F HN 0.163 nan 8.300 nan 0.000 0.458 8 V N 3.023 122.991 119.914 0.090 0.000 2.378 8 V HA 0.180 4.299 4.120 -0.002 0.000 0.288 8 V C -0.331 175.801 176.094 0.062 0.000 1.016 8 V CA -1.085 61.273 62.300 0.097 0.000 0.840 8 V CB 1.547 33.516 31.823 0.243 0.000 0.994 8 V HN 0.963 nan 8.190 nan 0.000 0.431 9 C N 6.609 125.940 119.300 0.051 0.000 2.627 9 C HA 0.391 4.850 4.460 -0.002 0.000 0.404 9 C C 1.392 176.392 174.990 0.017 0.000 1.340 9 C CA 0.307 59.340 59.018 0.025 0.000 1.758 9 C CB -0.348 27.417 27.740 0.042 0.000 2.501 9 C HN 0.923 nan 8.230 nan 0.000 0.588 10 V N 3.641 123.535 119.914 -0.033 0.000 3.176 10 V HA 0.268 4.387 4.120 -0.002 0.000 0.332 10 V C 0.370 176.442 176.094 -0.036 0.000 1.414 10 V CA -0.071 62.203 62.300 -0.044 0.000 1.133 10 V CB -0.905 30.834 31.823 -0.140 0.000 1.088 10 V HN 0.913 nan 8.190 nan 0.000 0.473 11 Q N 1.809 121.593 119.800 -0.026 0.000 2.330 11 Q HA 0.262 4.600 4.340 -0.002 0.000 0.279 11 Q C -0.522 175.462 176.000 -0.027 0.000 1.024 11 Q CA 0.946 56.730 55.803 -0.032 0.000 0.900 11 Q CB 0.744 29.464 28.738 -0.030 0.000 1.221 11 Q HN 0.700 nan 8.270 nan 0.000 0.396 12 D N 2.306 122.685 120.400 -0.035 0.000 2.419 12 D HA 0.562 5.200 4.640 -0.002 0.000 0.234 12 D C -1.104 175.166 176.300 -0.051 0.000 1.014 12 D CA -0.504 53.480 54.000 -0.027 0.000 0.919 12 D CB 1.052 41.843 40.800 -0.015 0.000 1.366 12 D HN 0.612 nan 8.370 nan 0.000 0.490 13 R N 1.580 122.053 120.500 -0.045 0.000 2.774 13 R HA 0.502 4.841 4.340 -0.002 0.000 0.272 13 R C -2.406 173.888 176.300 -0.009 0.000 1.000 13 R CA -1.700 54.360 56.100 -0.066 0.000 0.906 13 R CB 1.793 32.004 30.300 -0.149 0.000 1.227 13 R HN 0.271 nan 8.270 nan 0.000 0.468 14 P HA 0.073 nan 4.420 nan 0.000 0.270 14 P C -1.966 175.364 177.300 0.049 0.000 1.223 14 P CA -1.003 62.112 63.100 0.025 0.000 0.785 14 P CB 0.315 32.031 31.700 0.027 0.000 0.923 15 P HA -0.154 nan 4.420 nan 0.000 0.218 15 P C 1.344 178.678 177.300 0.057 0.000 1.146 15 P CA 1.690 64.817 63.100 0.046 0.000 0.813 15 P CB -0.308 31.411 31.700 0.031 0.000 0.778 16 G N -2.117 106.720 108.800 0.062 0.000 2.650 16 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.214 16 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.214 16 G C 0.250 175.192 174.900 0.069 0.000 1.136 16 G CA -0.020 45.113 45.100 0.055 0.000 0.789 16 G HN 0.330 nan 8.290 nan 0.000 0.536 17 H N 1.593 120.668 119.070 0.010 0.000 3.046 17 H HA 0.194 4.748 4.556 -0.003 0.000 0.303 17 H C -0.994 174.341 175.328 0.011 0.000 1.002 17 H CA -1.200 54.854 56.048 0.010 0.000 1.460 17 H CB 1.294 31.063 29.762 0.012 0.000 1.493 17 H HN -0.029 nan 8.280 nan 0.000 0.559 18 P HA -0.214 nan 4.420 nan 0.000 0.216 18 P C 0.759 177.991 177.300 -0.113 0.000 1.157 18 P CA 1.502 64.483 63.100 -0.197 0.000 0.880 18 P CB 0.287 31.850 31.700 -0.229 0.000 0.791 19 Q N -1.201 118.511 119.800 -0.146 0.000 2.444 19 Q HA 0.254 4.592 4.340 -0.002 0.000 0.206 19 Q C 1.263 177.357 176.000 0.158 0.000 0.948 19 Q CA 0.697 56.528 55.803 0.046 0.000 0.946 19 Q CB -0.600 28.193 28.738 0.092 0.000 1.027 19 Q HN 0.242 nan 8.270 nan 0.000 0.513 20 G N 0.551 109.478 108.800 0.211 0.000 2.569 20 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.259 20 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.259 20 G C -0.134 174.860 174.900 0.157 0.000 1.263 20 G CA -0.001 45.196 45.100 0.162 0.000 0.928 20 G HN 0.842 nan 8.290 nan 0.000 0.572 21 S N -3.183 112.567 115.700 0.084 0.000 2.615 21 S HA 0.527 4.995 4.470 -0.002 0.000 0.269 21 S C 0.689 175.319 174.600 0.050 0.000 1.161 21 S CA 0.346 58.574 58.200 0.047 0.000 0.817 21 S CB 1.276 64.478 63.200 0.004 0.000 1.131 21 S HN 1.529 nan 8.310 nan 0.000 0.467 22 C N 0.896 120.223 119.300 0.045 0.000 2.450 22 C HA 0.230 4.689 4.460 -0.002 0.000 0.279 22 C C 3.071 178.091 174.990 0.049 0.000 1.335 22 C CA 1.114 60.165 59.018 0.056 0.000 1.749 22 C CB -1.804 25.974 27.740 0.063 0.000 1.963 22 C HN 0.970 nan 8.230 nan 0.000 0.501 23 A N 0.158 122.997 122.820 0.033 0.000 1.930 23 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 23 A C 2.063 179.668 177.584 0.034 0.000 1.175 23 A CA 1.405 53.461 52.037 0.032 0.000 0.627 23 A CB -0.572 18.438 19.000 0.016 0.000 0.815 23 A HN 0.722 nan 8.150 nan 0.000 0.443 24 Q N -0.707 119.113 119.800 0.033 0.000 2.226 24 Q HA -0.080 4.258 4.340 -0.002 0.000 0.204 24 Q C 1.532 177.555 176.000 0.038 0.000 0.975 24 Q CA 1.107 56.930 55.803 0.035 0.000 0.866 24 Q CB -0.076 28.685 28.738 0.039 0.000 0.915 24 Q HN 0.582 nan 8.270 nan 0.000 0.440 25 R N -0.715 119.811 120.500 0.044 0.000 2.391 25 R HA 0.123 4.462 4.340 -0.002 0.000 0.249 25 R C 0.526 176.854 176.300 0.046 0.000 0.957 25 R CA 0.477 56.605 56.100 0.046 0.000 1.093 25 R CB 0.552 30.884 30.300 0.053 0.000 1.156 25 R HN 0.304 nan 8.270 nan 0.000 0.526 26 G N 0.913 109.740 108.800 0.046 0.000 2.132 26 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.234 26 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.234 26 G C 0.857 175.796 174.900 0.065 0.000 0.989 26 G CA 0.519 45.647 45.100 0.048 0.000 0.676 26 G HN 0.440 nan 8.290 nan 0.000 0.522 27 S N -0.431 115.314 115.700 0.075 0.000 2.453 27 S HA 0.020 4.488 4.470 -0.002 0.000 0.231 27 S C 2.076 176.761 174.600 0.141 0.000 1.005 27 S CA 1.266 59.530 58.200 0.106 0.000 0.949 27 S CB -0.186 63.074 63.200 0.099 0.000 0.774 27 S HN 0.618 nan 8.310 nan 0.000 0.510 28 R N 0.802 121.369 120.500 0.112 0.000 2.148 28 R HA 0.061 4.399 4.340 -0.002 0.000 0.227 28 R C 2.008 178.414 176.300 0.177 0.000 1.103 28 R CA 1.421 57.610 56.100 0.149 0.000 0.983 28 R CB -0.189 30.166 30.300 0.092 0.000 0.874 28 R HN 0.447 nan 8.270 nan 0.000 0.451 29 E N -0.067 120.200 120.200 0.113 0.000 2.216 29 E HA -0.071 4.277 4.350 -0.002 0.000 0.192 29 E C 1.877 178.522 176.600 0.076 0.000 0.988 29 E CA 0.544 56.992 56.400 0.079 0.000 0.834 29 E CB 0.057 29.782 29.700 0.041 0.000 0.772 29 E HN 0.013 nan 8.360 nan 0.000 0.479 30 V N 0.626 120.606 119.914 0.110 0.000 2.307 30 V HA -0.227 3.891 4.120 -0.002 0.000 0.245 30 V C 1.924 178.157 176.094 0.232 0.000 1.045 30 V CA 1.723 64.092 62.300 0.114 0.000 1.024 30 V CB -0.480 31.443 31.823 0.165 0.000 0.651 30 V HN 0.260 nan 8.190 nan 0.000 0.449 31 F N 0.926 120.976 119.950 0.167 0.000 2.091 31 F HA -0.290 4.235 4.527 -0.002 0.000 0.299 31 F C 2.633 178.520 175.800 0.145 0.000 1.103 31 F CA 2.474 60.583 58.000 0.180 0.000 1.228 31 F CB -0.471 38.586 39.000 0.095 0.000 0.984 31 F HN 0.181 nan 8.300 nan 0.000 0.477 32 Q N 0.196 120.022 119.800 0.043 0.000 2.096 32 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 32 Q C 2.274 178.207 176.000 -0.112 0.000 0.982 32 Q CA 1.718 57.483 55.803 -0.064 0.000 0.850 32 Q CB -0.438 28.327 28.738 0.044 0.000 0.901 32 Q HN 0.502 nan 8.270 nan 0.000 0.422 33 A N 0.018 122.787 122.820 -0.085 0.000 1.902 33 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 33 A C 1.788 179.257 177.584 -0.192 0.000 1.181 33 A CA 1.210 53.156 52.037 -0.150 0.000 0.623 33 A CB -0.940 17.939 19.000 -0.201 0.000 0.818 33 A HN 0.522 nan 8.150 nan 0.000 0.443 34 F N -0.636 119.205 119.950 -0.183 0.000 2.134 34 F HA -0.217 4.308 4.527 -0.002 0.000 0.299 34 F C 2.672 178.328 175.800 -0.241 0.000 1.097 34 F CA 1.370 59.249 58.000 -0.201 0.000 1.264 34 F CB -0.197 38.674 39.000 -0.215 0.000 1.001 34 F HN 0.109 nan 8.300 nan 0.000 0.479 35 M N 0.002 119.498 119.600 -0.173 0.000 2.067 35 M HA -0.211 4.267 4.480 -0.002 0.000 0.260 35 M C 2.098 178.349 176.300 -0.082 0.000 1.069 35 M CA 1.688 56.870 55.300 -0.198 0.000 1.117 35 M CB -1.358 31.037 32.600 -0.342 0.000 1.334 35 M HN 0.211 nan 8.290 nan 0.000 0.407 36 E N 0.061 120.209 120.200 -0.086 0.000 2.070 36 E HA -0.218 4.130 4.350 -0.002 0.000 0.197 36 E C 2.131 178.705 176.600 -0.044 0.000 1.004 36 E CA 1.143 57.508 56.400 -0.058 0.000 0.805 36 E CB -0.114 29.547 29.700 -0.065 0.000 0.744 36 E HN 0.400 nan 8.360 nan 0.000 0.451 37 K N 0.626 120.995 120.400 -0.052 0.000 1.984 37 K HA -0.108 4.211 4.320 -0.002 0.000 0.209 37 K C 2.128 178.738 176.600 0.016 0.000 1.046 37 K CA 0.728 56.996 56.287 -0.032 0.000 0.934 37 K CB -0.509 31.956 32.500 -0.059 0.000 0.717 37 K HN 0.142 nan 8.250 nan 0.000 0.438 38 I N 0.929 121.526 120.570 0.045 0.000 2.479 38 I HA -0.224 3.945 4.170 -0.002 0.000 0.258 38 I C 0.747 176.959 176.117 0.159 0.000 1.165 38 I CA 1.317 62.667 61.300 0.084 0.000 1.422 38 I CB -0.762 37.267 38.000 0.049 0.000 1.087 38 I HN 0.223 nan 8.210 nan 0.000 0.441 39 Q N 0.215 120.076 119.800 0.102 0.000 3.429 39 Q HA 0.265 4.604 4.340 -0.002 0.000 0.237 39 Q C 0.088 176.070 176.000 -0.029 0.000 0.932 39 Q CA 0.079 55.927 55.803 0.074 0.000 0.731 39 Q CB 0.462 29.287 28.738 0.146 0.000 1.383 39 Q HN 0.430 nan 8.270 nan 0.000 0.446 40 T N -2.322 112.211 114.554 -0.034 0.000 3.664 40 T HA 0.152 4.501 4.350 -0.002 0.000 0.301 40 T C -0.350 174.330 174.700 -0.033 0.000 0.877 40 T CA -0.322 61.749 62.100 -0.048 0.000 0.864 40 T CB -0.073 68.772 68.868 -0.039 0.000 1.209 40 T HN 0.238 nan 8.240 nan 0.000 0.764 41 D N 1.839 122.235 120.400 -0.006 0.000 2.440 41 D HA 0.424 5.063 4.640 -0.002 0.000 0.252 41 D C -2.213 174.117 176.300 0.050 0.000 1.180 41 D CA -2.027 51.982 54.000 0.015 0.000 0.894 41 D CB 2.514 43.328 40.800 0.023 0.000 1.111 41 D HN -0.109 nan 8.370 nan 0.000 0.544 42 P HA -0.171 nan 4.420 nan 0.000 0.214 42 P C 1.397 178.764 177.300 0.111 0.000 1.163 42 P CA 1.261 64.397 63.100 0.060 0.000 0.883 42 P CB 0.315 32.025 31.700 0.017 0.000 0.788 43 Q N -0.643 119.199 119.800 0.070 0.000 2.152 43 Q HA -0.196 4.143 4.340 -0.002 0.000 0.206 43 Q C 2.013 178.057 176.000 0.073 0.000 0.985 43 Q CA 1.446 57.288 55.803 0.064 0.000 0.863 43 Q CB -0.589 28.174 28.738 0.041 0.000 0.904 43 Q HN 0.213 nan 8.270 nan 0.000 0.422 44 L N -0.544 120.726 121.223 0.079 0.000 2.049 44 L HA -0.104 4.235 4.340 -0.002 0.000 0.203 44 L C 2.337 179.257 176.870 0.083 0.000 1.074 44 L CA 0.930 55.807 54.840 0.061 0.000 0.749 44 L CB -0.482 41.612 42.059 0.058 0.000 0.907 44 L HN 0.328 nan 8.230 nan 0.000 0.439 45 F N 0.363 120.303 119.950 -0.016 0.000 2.147 45 F HA -0.348 4.178 4.527 -0.002 0.000 0.301 45 F C 2.365 178.163 175.800 -0.004 0.000 1.084 45 F CA 1.840 59.831 58.000 -0.016 0.000 1.268 45 F CB -0.049 38.942 39.000 -0.015 0.000 1.009 45 F HN 0.054 nan 8.300 nan 0.000 0.486 46 M N -0.921 118.748 119.600 0.116 0.000 2.492 46 M HA -0.014 4.464 4.480 -0.002 0.000 0.262 46 M C 1.721 178.002 176.300 -0.032 0.000 1.090 46 M CA 1.288 56.599 55.300 0.018 0.000 1.110 46 M CB -0.308 32.366 32.600 0.123 0.000 1.407 46 M HN 0.112 nan 8.290 nan 0.000 0.470 47 T N -0.551 113.994 114.554 -0.015 0.000 3.145 47 T HA 0.256 4.605 4.350 -0.002 0.000 0.281 47 T C -0.390 174.296 174.700 -0.023 0.000 1.003 47 T CA 0.031 62.151 62.100 0.034 0.000 0.901 47 T CB 0.003 68.891 68.868 0.034 0.000 1.112 47 T HN 0.212 nan 8.240 nan 0.000 0.535 48 T N 0.863 115.349 114.554 -0.113 0.000 2.933 48 T HA 0.658 5.006 4.350 -0.002 0.000 0.305 48 T C -1.305 173.242 174.700 -0.256 0.000 1.092 48 T CA -0.512 61.443 62.100 -0.241 0.000 1.008 48 T CB 2.191 70.950 68.868 -0.182 0.000 1.102 48 T HN -0.073 nan 8.240 nan 0.000 0.469 49 V N 3.642 123.341 119.914 -0.359 0.000 2.604 49 V HA 0.562 4.680 4.120 -0.002 0.000 0.305 49 V C -0.888 175.012 176.094 -0.323 0.000 1.043 49 V CA -0.912 61.181 62.300 -0.345 0.000 0.888 49 V CB 1.813 33.328 31.823 -0.513 0.000 0.995 49 V HN 0.721 nan 8.190 nan 0.000 0.429 50 I N 3.439 123.883 120.570 -0.209 0.000 2.389 50 I HA 0.528 4.697 4.170 -0.002 0.000 0.288 50 I C 0.036 176.174 176.117 0.035 0.000 0.999 50 I CA -0.131 61.071 61.300 -0.163 0.000 1.129 50 I CB 1.567 39.457 38.000 -0.183 0.000 1.288 50 I HN 0.531 nan 8.210 nan 0.000 0.444 51 T N 7.825 122.376 114.554 -0.005 0.000 2.848 51 T HA 0.484 4.833 4.350 -0.002 0.000 0.285 51 T C -2.620 172.136 174.700 0.093 0.000 0.995 51 T CA -1.254 60.894 62.100 0.080 0.000 0.970 51 T CB 2.580 71.426 68.868 -0.036 0.000 0.976 51 T HN 0.369 nan 8.240 nan 0.000 0.441 52 P HA 0.432 nan 4.420 nan 0.000 0.286 52 P C -0.693 176.548 177.300 -0.098 0.000 1.261 52 P CA -0.346 62.552 63.100 -0.336 0.000 0.821 52 P CB 1.189 32.351 31.700 -0.897 0.000 1.013 53 T N -1.355 113.164 114.554 -0.059 0.000 2.865 53 T HA 0.698 5.046 4.350 -0.002 0.000 0.294 53 T C 0.349 175.027 174.700 -0.037 0.000 1.119 53 T CA -0.779 61.314 62.100 -0.011 0.000 1.007 53 T CB 1.175 70.057 68.868 0.023 0.000 1.225 53 T HN 0.398 nan 8.240 nan 0.000 0.515 54 G N -0.974 107.809 108.800 -0.029 0.000 2.588 54 G HA2 0.410 4.369 3.960 -0.002 0.000 0.278 54 G HA3 0.410 4.369 3.960 -0.002 0.000 0.278 54 G C 0.309 175.202 174.900 -0.012 0.000 1.307 54 G CA -0.521 44.563 45.100 -0.027 0.000 1.016 54 G HN 1.155 nan 8.290 nan 0.000 0.503 55 C N 0.111 119.407 119.300 -0.006 0.000 2.538 55 C HA 0.182 4.640 4.460 -0.002 0.000 0.408 55 C C 1.568 176.584 174.990 0.043 0.000 1.421 55 C CA 0.130 59.160 59.018 0.019 0.000 1.642 55 C CB -1.303 26.443 27.740 0.009 0.000 2.553 55 C HN 0.586 nan 8.230 nan 0.000 0.604 56 M N 4.427 124.080 119.600 0.088 0.000 2.560 56 M HA 0.174 4.652 4.480 -0.002 0.000 0.297 56 M C 0.692 177.125 176.300 0.222 0.000 1.201 56 M CA 0.217 55.614 55.300 0.161 0.000 0.973 56 M CB -0.597 32.101 32.600 0.163 0.000 1.401 56 M HN 0.908 nan 8.290 nan 0.000 0.497 57 N N 0.523 119.304 118.700 0.135 0.000 2.754 57 N HA -0.177 4.561 4.740 -0.002 0.000 0.248 57 N C -0.126 175.441 175.510 0.095 0.000 1.093 57 N CA 0.479 53.589 53.050 0.100 0.000 0.699 57 N CB -1.090 37.440 38.487 0.071 0.000 1.016 57 N HN 0.524 nan 8.380 nan 0.000 0.552 58 A N -0.996 121.902 122.820 0.129 0.000 3.045 58 A HA 0.449 4.767 4.320 -0.002 0.000 0.244 58 A C 1.354 179.003 177.584 0.110 0.000 0.917 58 A CA -0.376 51.724 52.037 0.105 0.000 1.075 58 A CB -0.303 18.780 19.000 0.139 0.000 1.202 58 A HN 0.457 nan 8.150 nan 0.000 0.486 59 C N -0.366 118.994 119.300 0.100 0.000 2.401 59 C HA -0.185 4.274 4.460 -0.002 0.000 0.276 59 C C 2.563 177.606 174.990 0.087 0.000 1.233 59 C CA 1.085 60.163 59.018 0.100 0.000 1.753 59 C CB -0.816 26.994 27.740 0.117 0.000 2.029 59 C HN 0.694 nan 8.230 nan 0.000 0.478 60 M N -0.272 119.370 119.600 0.071 0.000 2.630 60 M HA 0.056 4.535 4.480 -0.002 0.000 0.254 60 M C 1.355 177.691 176.300 0.060 0.000 1.092 60 M CA 1.278 56.613 55.300 0.057 0.000 1.087 60 M CB -0.759 31.864 32.600 0.039 0.000 1.453 60 M HN 0.470 nan 8.290 nan 0.000 0.509 61 M N -0.595 119.050 119.600 0.074 0.000 2.576 61 M HA 0.234 4.713 4.480 -0.002 0.000 0.322 61 M C 0.855 177.218 176.300 0.105 0.000 1.184 61 M CA -0.340 55.010 55.300 0.083 0.000 0.967 61 M CB 0.390 33.041 32.600 0.084 0.000 1.372 61 M HN 0.054 nan 8.290 nan 0.000 0.509 62 G N 1.246 110.106 108.800 0.099 0.000 2.580 62 G HA2 0.442 4.401 3.960 -0.002 0.000 0.278 62 G HA3 0.442 4.401 3.960 -0.002 0.000 0.278 62 G C -2.888 172.067 174.900 0.092 0.000 1.212 62 G CA -1.173 43.990 45.100 0.106 0.000 0.939 62 G HN 0.026 nan 8.290 nan 0.000 0.513 63 P HA 0.188 nan 4.420 nan 0.000 0.268 63 P C -0.383 177.000 177.300 0.137 0.000 1.204 63 P CA -0.200 62.965 63.100 0.108 0.000 0.768 63 P CB 1.080 32.844 31.700 0.106 0.000 0.842 64 V N 5.191 125.188 119.914 0.139 0.000 2.407 64 V HA 0.304 4.422 4.120 -0.002 0.000 0.278 64 V C 0.262 176.425 176.094 0.115 0.000 1.037 64 V CA -0.310 62.088 62.300 0.162 0.000 0.900 64 V CB 1.688 33.618 31.823 0.179 0.000 0.983 64 V HN 0.228 nan 8.190 nan 0.000 0.459 65 V N 5.521 125.514 119.914 0.132 0.000 2.588 65 V HA 0.579 4.697 4.120 -0.002 0.000 0.304 65 V C -0.486 175.575 176.094 -0.055 0.000 1.042 65 V CA -0.560 61.783 62.300 0.072 0.000 0.877 65 V CB 2.250 34.187 31.823 0.191 0.000 0.996 65 V HN 0.597 nan 8.190 nan 0.000 0.425 66 V N 4.855 124.607 119.914 -0.269 0.000 2.588 66 V HA 0.561 4.679 4.120 -0.002 0.000 0.304 66 V C -0.474 175.369 176.094 -0.418 0.000 1.042 66 V CA -0.696 61.232 62.300 -0.620 0.000 0.877 66 V CB 2.174 33.278 31.823 -1.198 0.000 0.996 66 V HN 0.584 nan 8.190 nan 0.000 0.425 67 V N 5.098 124.738 119.914 -0.456 0.000 2.384 67 V HA 0.521 4.640 4.120 -0.002 0.000 0.287 67 V C -0.944 174.909 176.094 -0.401 0.000 1.020 67 V CA -0.574 61.532 62.300 -0.323 0.000 0.850 67 V CB 1.279 32.972 31.823 -0.216 0.000 0.987 67 V HN 0.759 nan 8.190 nan 0.000 0.436 68 Y N 5.506 125.793 120.300 -0.020 0.000 2.587 68 Y HA 0.440 4.988 4.550 -0.002 0.000 0.337 68 Y C -1.403 174.495 175.900 -0.004 0.000 1.065 68 Y CA -2.120 55.999 58.100 0.031 0.000 1.126 68 Y CB 2.619 41.142 38.460 0.106 0.000 1.279 68 Y HN 0.393 nan 8.280 nan 0.000 0.489 69 P HA -0.053 nan 4.420 nan 0.000 0.237 69 P C -0.005 177.480 177.300 0.308 0.000 1.178 69 P CA 1.031 64.340 63.100 0.348 0.000 0.766 69 P CB 0.316 32.154 31.700 0.231 0.000 0.876 70 D N 1.147 121.651 120.400 0.172 0.000 2.172 70 D HA -0.103 4.536 4.640 -0.002 0.000 0.196 70 D C 1.698 178.058 176.300 0.099 0.000 0.999 70 D CA 2.075 56.149 54.000 0.123 0.000 0.856 70 D CB -1.012 39.867 40.800 0.133 0.000 0.934 70 D HN 0.274 nan 8.370 nan 0.000 0.453 71 G N -0.775 108.022 108.800 -0.005 0.000 2.160 71 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.244 71 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.244 71 G C 0.046 174.932 174.900 -0.022 0.000 1.022 71 G CA 0.191 45.266 45.100 -0.043 0.000 0.741 71 G HN 0.345 nan 8.290 nan 0.000 0.508 72 V N 0.306 120.123 119.914 -0.161 0.000 2.406 72 V HA 0.562 4.680 4.120 -0.002 0.000 0.272 72 V C 0.181 176.111 176.094 -0.274 0.000 1.043 72 V CA -0.470 61.728 62.300 -0.171 0.000 0.915 72 V CB 0.555 32.244 31.823 -0.223 0.000 0.988 72 V HN 0.302 nan 8.190 nan 0.000 0.466 73 W N 4.712 125.810 121.300 -0.336 0.000 2.391 73 W HA 0.615 5.274 4.660 -0.002 0.000 0.311 73 W C -0.359 176.025 176.519 -0.226 0.000 1.087 73 W CA -0.693 56.518 57.345 -0.224 0.000 1.209 73 W CB 0.660 30.049 29.460 -0.118 0.000 1.273 73 W HN 0.457 nan 8.180 nan 0.000 0.482 74 Y N 1.442 121.851 120.300 0.182 0.000 2.446 74 Y HA 0.765 5.314 4.550 -0.002 0.000 0.338 74 Y C 0.861 176.854 175.900 0.155 0.000 1.055 74 Y CA -1.033 57.157 58.100 0.150 0.000 1.101 74 Y CB 2.077 40.613 38.460 0.126 0.000 1.221 74 Y HN 0.480 nan 8.280 nan 0.000 0.460 75 G N -0.183 108.807 108.800 0.317 0.000 2.605 75 G HA2 0.443 4.401 3.960 -0.002 0.000 0.296 75 G HA3 0.443 4.401 3.960 -0.002 0.000 0.296 75 G C -1.155 173.842 174.900 0.161 0.000 1.304 75 G CA -1.026 44.201 45.100 0.213 0.000 0.941 75 G HN 0.746 nan 8.290 nan 0.000 0.475 76 Q N -1.764 118.109 119.800 0.122 0.000 2.461 76 Q HA -0.181 4.158 4.340 -0.002 0.000 0.273 76 Q C 0.194 176.237 176.000 0.072 0.000 1.163 76 Q CA 0.251 56.105 55.803 0.086 0.000 0.929 76 Q CB -1.855 26.925 28.738 0.070 0.000 1.334 76 Q HN 0.354 nan 8.270 nan 0.000 0.499 77 V N 0.994 120.959 119.914 0.085 0.000 2.572 77 V HA 0.078 4.196 4.120 -0.002 0.000 0.291 77 V C 0.764 176.875 176.094 0.028 0.000 1.039 77 V CA 0.496 62.823 62.300 0.046 0.000 1.055 77 V CB 0.966 32.832 31.823 0.071 0.000 0.969 77 V HN 0.151 nan 8.190 nan 0.000 0.482 78 K N 5.381 125.776 120.400 -0.010 0.000 2.166 78 K HA 0.401 4.719 4.320 -0.002 0.000 0.245 78 K C -1.893 174.674 176.600 -0.055 0.000 0.967 78 K CA -1.776 54.501 56.287 -0.017 0.000 0.863 78 K CB 1.378 33.866 32.500 -0.020 0.000 1.107 78 K HN 0.204 nan 8.250 nan 0.000 0.436 79 P HA -0.174 nan 4.420 nan 0.000 0.217 79 P C 0.206 177.430 177.300 -0.126 0.000 1.148 79 P CA 1.331 64.377 63.100 -0.090 0.000 0.828 79 P CB 0.285 31.953 31.700 -0.053 0.000 0.783 80 E N -0.933 119.214 120.200 -0.090 0.000 2.338 80 E HA -0.125 4.223 4.350 -0.002 0.000 0.197 80 E C 1.315 177.847 176.600 -0.112 0.000 1.007 80 E CA 0.849 57.195 56.400 -0.090 0.000 0.849 80 E CB -0.757 28.909 29.700 -0.058 0.000 0.774 80 E HN 0.334 nan 8.360 nan 0.000 0.506 81 D N -0.679 119.643 120.400 -0.130 0.000 2.348 81 D HA -0.008 4.631 4.640 -0.002 0.000 0.211 81 D C 1.627 177.786 176.300 -0.236 0.000 0.998 81 D CA 0.211 54.122 54.000 -0.150 0.000 0.873 81 D CB 0.368 41.090 40.800 -0.130 0.000 0.925 81 D HN 0.054 nan 8.370 nan 0.000 0.524 82 V N 1.626 121.340 119.914 -0.334 0.000 2.343 82 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 82 V C 1.938 177.788 176.094 -0.406 0.000 1.051 82 V CA 1.599 63.552 62.300 -0.579 0.000 1.036 82 V CB -0.270 31.065 31.823 -0.813 0.000 0.654 82 V HN 0.075 nan 8.190 nan 0.000 0.451 83 D N -0.357 119.889 120.400 -0.256 0.000 2.117 83 D HA -0.196 4.443 4.640 -0.002 0.000 0.197 83 D C 2.170 178.401 176.300 -0.116 0.000 0.987 83 D CA 1.521 55.422 54.000 -0.164 0.000 0.829 83 D CB -0.106 40.627 40.800 -0.113 0.000 0.961 83 D HN 0.605 nan 8.370 nan 0.000 0.460 84 E N 0.315 120.448 120.200 -0.111 0.000 2.077 84 E HA -0.132 4.216 4.350 -0.002 0.000 0.193 84 E C 2.323 178.900 176.600 -0.038 0.000 0.989 84 E CA 0.542 56.904 56.400 -0.063 0.000 0.800 84 E CB -0.043 29.622 29.700 -0.059 0.000 0.746 84 E HN 0.223 nan 8.360 nan 0.000 0.452 85 I N 0.376 120.894 120.570 -0.085 0.000 2.179 85 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 85 I C 2.391 178.553 176.117 0.075 0.000 1.088 85 I CA 0.735 62.029 61.300 -0.011 0.000 1.357 85 I CB -0.200 37.747 38.000 -0.088 0.000 1.051 85 I HN 0.078 nan 8.210 nan 0.000 0.409 86 V N 0.558 120.479 119.914 0.012 0.000 2.295 86 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 86 V C 2.534 178.650 176.094 0.036 0.000 1.049 86 V CA 1.805 64.129 62.300 0.040 0.000 1.024 86 V CB -0.553 31.259 31.823 -0.019 0.000 0.648 86 V HN 0.394 nan 8.190 nan 0.000 0.447 87 E N -0.140 120.070 120.200 0.015 0.000 2.046 87 E HA -0.129 4.219 4.350 -0.002 0.000 0.190 87 E C 2.308 178.939 176.600 0.052 0.000 0.982 87 E CA 0.925 57.339 56.400 0.024 0.000 0.800 87 E CB -0.218 29.485 29.700 0.005 0.000 0.756 87 E HN 0.440 nan 8.360 nan 0.000 0.449 88 K N -0.353 120.089 120.400 0.070 0.000 2.098 88 K HA -0.039 4.279 4.320 -0.002 0.000 0.203 88 K C 2.143 178.838 176.600 0.159 0.000 1.051 88 K CA 0.976 57.318 56.287 0.091 0.000 0.957 88 K CB -0.320 32.226 32.500 0.076 0.000 0.738 88 K HN 0.377 nan 8.250 nan 0.000 0.447 89 H N -0.171 118.939 119.070 0.067 0.000 2.379 89 H HA 0.196 4.750 4.556 -0.003 0.000 0.308 89 H C 2.074 177.441 175.328 0.065 0.000 1.047 89 H CA 0.308 56.409 56.048 0.089 0.000 1.371 89 H CB 0.412 30.274 29.762 0.166 0.000 1.449 89 H HN -0.101 nan 8.280 nan 0.000 0.564 90 L N 0.580 121.849 121.223 0.077 0.000 2.093 90 L HA -0.112 4.226 4.340 -0.002 0.000 0.208 90 L C 2.194 179.074 176.870 0.016 0.000 1.085 90 L CA 1.304 56.117 54.840 -0.046 0.000 0.755 90 L CB -0.179 41.850 42.059 -0.050 0.000 0.904 90 L HN 0.254 nan 8.230 nan 0.000 0.435 91 K N -0.261 120.168 120.400 0.048 0.000 2.168 91 K HA 0.074 4.393 4.320 -0.002 0.000 0.201 91 K C 2.025 178.660 176.600 0.058 0.000 1.049 91 K CA 0.851 57.165 56.287 0.044 0.000 0.974 91 K CB -0.171 32.350 32.500 0.035 0.000 0.792 91 K HN 0.245 nan 8.250 nan 0.000 0.463 92 G N -0.172 108.674 108.800 0.077 0.000 2.777 92 G HA2 0.102 4.060 3.960 -0.002 0.000 0.211 92 G HA3 0.102 4.060 3.960 -0.002 0.000 0.211 92 G C 0.920 175.871 174.900 0.086 0.000 1.149 92 G CA 0.487 45.630 45.100 0.072 0.000 0.785 92 G HN 0.405 nan 8.290 nan 0.000 0.536 93 G N -0.366 108.516 108.800 0.136 0.000 2.179 93 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.260 93 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.260 93 G C 0.062 175.013 174.900 0.084 0.000 0.977 93 G CA 0.498 45.682 45.100 0.141 0.000 0.641 93 G HN 0.666 nan 8.290 nan 0.000 0.533 94 E N 1.010 121.245 120.200 0.059 0.000 2.145 94 E HA 0.515 4.864 4.350 -0.002 0.000 0.262 94 E C -2.587 173.929 176.600 -0.140 0.000 0.883 94 E CA -2.441 53.935 56.400 -0.040 0.000 0.748 94 E CB 1.807 31.510 29.700 0.006 0.000 1.140 94 E HN 0.132 nan 8.360 nan 0.000 0.417 95 P HA -0.056 nan 4.420 nan 0.000 0.267 95 P C -0.814 176.494 177.300 0.013 0.000 1.200 95 P CA -0.232 62.633 63.100 -0.392 0.000 0.772 95 P CB 0.654 32.096 31.700 -0.429 0.000 0.855 96 V N 3.546 123.620 119.914 0.267 0.000 2.352 96 V HA -0.006 4.113 4.120 -0.002 0.000 0.253 96 V C 1.769 178.002 176.094 0.230 0.000 1.083 96 V CA 0.477 62.904 62.300 0.211 0.000 0.993 96 V CB -0.331 31.576 31.823 0.139 0.000 1.111 96 V HN 0.697 nan 8.190 nan 0.000 0.490 97 E N 5.327 125.592 120.200 0.108 0.000 2.097 97 E HA -0.275 4.074 4.350 -0.002 0.000 0.196 97 E C 2.227 178.885 176.600 0.097 0.000 1.000 97 E CA 1.901 58.348 56.400 0.078 0.000 0.804 97 E CB 0.076 29.798 29.700 0.037 0.000 0.740 97 E HN 0.797 nan 8.360 nan 0.000 0.454 98 R N 0.172 120.725 120.500 0.089 0.000 2.241 98 R HA -0.111 4.227 4.340 -0.002 0.000 0.224 98 R C 1.712 178.077 176.300 0.108 0.000 1.101 98 R CA 1.323 57.470 56.100 0.078 0.000 0.995 98 R CB -0.281 30.050 30.300 0.052 0.000 0.870 98 R HN 0.258 nan 8.270 nan 0.000 0.463 99 L N 1.080 122.412 121.223 0.182 0.000 2.693 99 L HA 0.269 4.607 4.340 -0.002 0.000 0.235 99 L C -0.078 177.003 176.870 0.351 0.000 1.127 99 L CA -0.522 54.467 54.840 0.248 0.000 0.914 99 L CB 1.181 43.372 42.059 0.220 0.000 1.193 99 L HN -0.085 nan 8.230 nan 0.000 0.502 100 V N 2.373 122.437 119.914 0.249 0.000 2.508 100 V HA -0.002 4.116 4.120 -0.002 0.000 0.281 100 V C 1.342 177.482 176.094 0.077 0.000 1.041 100 V CA 0.277 62.635 62.300 0.096 0.000 1.016 100 V CB 1.225 33.038 31.823 -0.016 0.000 0.984 100 V HN 0.277 nan 8.190 nan 0.000 0.478 101 I N 1.513 122.133 120.570 0.083 0.000 3.708 101 I HA 0.417 4.585 4.170 -0.002 0.000 0.302 101 I C 0.746 176.859 176.117 -0.006 0.000 1.255 101 I CA 0.352 61.685 61.300 0.056 0.000 1.362 101 I CB 0.708 38.762 38.000 0.091 0.000 1.100 101 I HN 0.546 nan 8.210 nan 0.000 0.434 102 S N 0.362 116.063 115.700 0.001 0.000 2.543 102 S HA 0.528 4.996 4.470 -0.002 0.000 0.274 102 S C -1.186 173.413 174.600 -0.001 0.000 1.149 102 S CA -0.781 57.377 58.200 -0.071 0.000 0.866 102 S CB 1.749 64.775 63.200 -0.291 0.000 1.111 102 S HN 0.268 nan 8.310 nan 0.000 0.457 103 K N 0.000 120.389 120.400 -0.018 0.000 2.780 103 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 103 K CA 0.000 56.298 56.287 0.018 0.000 0.838 103 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543