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 2gnk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLVTVIIKP FKLEDVREAL SSIGIQGLTV TEVKGFGXXX XXXXXXXXXX DATA SEQUENCE XXXXFLPKVK IDVAIADDQL DEVIDIVSKA AYTGKIGDGK IFVAELQRVI DATA SEQUENCE RIRTGEADEA AL 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 1.714 122.120 120.400 0.011 0.000 2.482 2 K HA 0.695 5.015 4.320 0.001 0.000 0.257 2 K C -1.547 175.064 176.600 0.018 0.000 0.969 2 K CA -0.828 55.468 56.287 0.015 0.000 0.842 2 K CB 3.223 35.733 32.500 0.016 0.000 1.359 2 K HN 0.756 nan 8.250 nan 0.000 0.441 3 L N 2.307 123.545 121.223 0.024 0.000 2.319 3 L HA 0.394 4.734 4.340 0.001 0.000 0.281 3 L C -1.255 175.640 176.870 0.041 0.000 1.005 3 L CA -0.884 53.973 54.840 0.027 0.000 0.828 3 L CB 1.467 43.541 42.059 0.025 0.000 1.227 3 L HN 0.267 nan 8.230 nan 0.000 0.415 4 V N 3.606 123.545 119.914 0.041 0.000 2.370 4 V HA 0.407 4.527 4.120 0.001 0.000 0.283 4 V C 0.120 176.255 176.094 0.070 0.000 1.023 4 V CA -0.376 61.957 62.300 0.055 0.000 0.857 4 V CB 1.722 33.566 31.823 0.037 0.000 0.985 4 V HN 0.750 nan 8.190 nan 0.000 0.443 5 T N 4.774 119.399 114.554 0.118 0.000 2.772 5 T HA 0.538 4.889 4.350 0.001 0.000 0.288 5 T C -0.276 174.547 174.700 0.205 0.000 0.994 5 T CA -0.338 61.848 62.100 0.143 0.000 0.951 5 T CB 1.381 70.335 68.868 0.144 0.000 0.933 5 T HN 0.349 nan 8.240 nan 0.000 0.447 6 V N 5.350 125.343 119.914 0.132 0.000 2.435 6 V HA 0.538 4.658 4.120 0.001 0.000 0.290 6 V C -0.138 176.031 176.094 0.125 0.000 1.030 6 V CA -0.829 61.541 62.300 0.116 0.000 0.881 6 V CB 1.380 33.233 31.823 0.050 0.000 0.983 6 V HN 0.800 nan 8.190 nan 0.000 0.445 7 I N 6.680 127.347 120.570 0.162 0.000 2.410 7 I HA 0.616 4.786 4.170 0.001 0.000 0.286 7 I C -0.344 175.825 176.117 0.086 0.000 1.009 7 I CA -0.334 61.047 61.300 0.136 0.000 1.111 7 I CB 1.337 39.458 38.000 0.200 0.000 1.262 7 I HN 0.638 nan 8.210 nan 0.000 0.443 8 I N 1.951 122.548 120.570 0.044 0.000 3.354 8 I HA 0.525 4.696 4.170 0.001 0.000 0.316 8 I C -0.697 175.427 176.117 0.012 0.000 1.182 8 I CA -1.339 59.967 61.300 0.009 0.000 0.942 8 I CB 1.685 39.658 38.000 -0.044 0.000 1.299 8 I HN 0.250 nan 8.210 nan 0.000 0.473 9 K N 1.640 122.043 120.400 0.006 0.000 2.448 9 K HA 0.168 4.488 4.320 0.001 0.000 0.278 9 K C -1.942 174.686 176.600 0.045 0.000 1.009 9 K CA -1.124 55.212 56.287 0.081 0.000 0.995 9 K CB 0.695 33.331 32.500 0.226 0.000 0.917 9 K HN 0.371 nan 8.250 nan 0.000 0.481 10 P HA -0.183 nan 4.420 nan 0.000 0.218 10 P C 1.028 178.389 177.300 0.102 0.000 1.146 10 P CA 1.151 64.298 63.100 0.078 0.000 0.813 10 P CB -0.049 31.702 31.700 0.085 0.000 0.778 11 F N -0.700 119.250 119.950 -0.001 0.000 2.407 11 F HA 0.074 4.602 4.527 0.002 0.000 0.299 11 F C 1.308 177.109 175.800 0.002 0.000 1.097 11 F CA 0.954 58.954 58.000 -0.001 0.000 1.422 11 F CB -0.781 38.217 39.000 -0.004 0.000 1.067 11 F HN -0.281 nan 8.300 nan 0.000 0.539 12 K N 1.349 121.342 120.400 -0.677 0.000 2.444 12 K HA 0.118 4.439 4.320 0.001 0.000 0.193 12 K C 2.013 178.472 176.600 -0.235 0.000 1.024 12 K CA 0.060 56.000 56.287 -0.577 0.000 1.077 12 K CB -0.267 31.865 32.500 -0.615 0.000 0.833 12 K HN 0.458 nan 8.250 nan 0.000 0.517 13 L N 1.208 122.350 121.223 -0.135 0.000 1.997 13 L HA -0.299 4.041 4.340 0.001 0.000 0.216 13 L C 2.391 179.231 176.870 -0.049 0.000 1.074 13 L CA 1.836 56.639 54.840 -0.062 0.000 0.763 13 L CB -0.125 41.921 42.059 -0.022 0.000 0.890 13 L HN 0.153 nan 8.230 nan 0.000 0.434 14 E N 0.408 120.584 120.200 -0.040 0.000 2.038 14 E HA -0.260 4.090 4.350 0.001 0.000 0.195 14 E C 1.745 178.327 176.600 -0.031 0.000 1.000 14 E CA 2.059 58.446 56.400 -0.022 0.000 0.803 14 E CB -0.200 29.498 29.700 -0.002 0.000 0.750 14 E HN 0.483 nan 8.360 nan 0.000 0.448 15 D N -0.460 119.907 120.400 -0.055 0.000 2.104 15 D HA -0.143 4.498 4.640 0.001 0.000 0.194 15 D C 2.063 178.337 176.300 -0.043 0.000 0.994 15 D CA 1.481 55.450 54.000 -0.051 0.000 0.830 15 D CB -0.377 40.373 40.800 -0.084 0.000 0.959 15 D HN 0.153 nan 8.370 nan 0.000 0.452 16 V N 0.636 120.517 119.914 -0.054 0.000 2.453 16 V HA -0.148 3.973 4.120 0.001 0.000 0.247 16 V C 2.533 178.614 176.094 -0.022 0.000 1.048 16 V CA 1.188 63.466 62.300 -0.036 0.000 1.049 16 V CB -0.344 31.455 31.823 -0.041 0.000 0.672 16 V HN 0.100 nan 8.190 nan 0.000 0.457 17 R N 0.285 120.772 120.500 -0.021 0.000 2.092 17 R HA -0.182 4.159 4.340 0.001 0.000 0.231 17 R C 2.390 178.685 176.300 -0.008 0.000 1.119 17 R CA 1.763 57.856 56.100 -0.012 0.000 0.970 17 R CB -0.040 30.255 30.300 -0.010 0.000 0.864 17 R HN 0.840 nan 8.270 nan 0.000 0.440 18 E N -0.557 119.637 120.200 -0.010 0.000 2.112 18 E HA -0.067 4.283 4.350 0.001 0.000 0.190 18 E C 1.859 178.455 176.600 -0.006 0.000 0.979 18 E CA 0.848 57.245 56.400 -0.006 0.000 0.814 18 E CB -0.216 29.481 29.700 -0.004 0.000 0.762 18 E HN 0.257 nan 8.360 nan 0.000 0.460 19 A N 1.661 124.477 122.820 -0.008 0.000 1.883 19 A HA -0.159 4.161 4.320 0.001 0.000 0.217 19 A C 2.237 179.818 177.584 -0.005 0.000 1.186 19 A CA 1.299 53.332 52.037 -0.007 0.000 0.624 19 A CB -0.639 18.355 19.000 -0.009 0.000 0.822 19 A HN 0.235 nan 8.150 nan 0.000 0.444 20 L N 0.347 121.567 121.223 -0.005 0.000 2.012 20 L HA -0.157 4.183 4.340 0.001 0.000 0.210 20 L C 2.780 179.649 176.870 -0.002 0.000 1.073 20 L CA 2.356 57.194 54.840 -0.003 0.000 0.748 20 L CB -1.075 40.983 42.059 -0.002 0.000 0.891 20 L HN 0.378 nan 8.230 nan 0.000 0.431 21 S N -1.158 114.541 115.700 -0.002 0.000 2.419 21 S HA -0.156 4.314 4.470 0.001 0.000 0.233 21 S C 2.088 176.688 174.600 -0.001 0.000 1.016 21 S CA 1.125 59.324 58.200 -0.001 0.000 0.974 21 S CB -0.267 62.933 63.200 -0.001 0.000 0.786 21 S HN 0.460 nan 8.310 nan 0.000 0.492 22 S N 2.442 118.141 115.700 -0.002 0.000 2.359 22 S HA -0.120 4.350 4.470 0.001 0.000 0.223 22 S C 1.681 176.280 174.600 -0.002 0.000 1.039 22 S CA 1.592 59.791 58.200 -0.002 0.000 1.042 22 S CB -0.604 62.594 63.200 -0.003 0.000 0.915 22 S HN 0.794 nan 8.310 nan 0.000 0.439 23 I N -0.801 119.768 120.570 -0.002 0.000 3.752 23 I HA 0.443 4.614 4.170 0.001 0.000 0.313 23 I C 1.016 177.133 176.117 -0.001 0.000 1.304 23 I CA 0.180 61.479 61.300 -0.002 0.000 1.171 23 I CB -1.014 36.985 38.000 -0.002 0.000 1.038 23 I HN 0.312 nan 8.210 nan 0.000 0.427 24 G N 2.321 111.121 108.800 -0.001 0.000 2.198 24 G HA2 -0.252 3.708 3.960 0.001 0.000 0.257 24 G HA3 -0.252 3.708 3.960 0.001 0.000 0.257 24 G C -0.149 174.751 174.900 0.001 0.000 1.042 24 G CA 0.046 45.146 45.100 0.000 0.000 0.791 24 G HN 0.548 nan 8.290 nan 0.000 0.502 25 I N 0.286 120.856 120.570 0.001 0.000 2.359 25 I HA 0.279 4.450 4.170 0.001 0.000 0.284 25 I C 1.095 177.213 176.117 0.002 0.000 1.018 25 I CA -0.571 60.730 61.300 0.002 0.000 1.173 25 I CB 1.473 39.475 38.000 0.002 0.000 1.326 25 I HN 0.085 nan 8.210 nan 0.000 0.462 26 Q N 3.737 123.538 119.800 0.002 0.000 2.402 26 Q HA 0.181 4.521 4.340 0.001 0.000 0.231 26 Q C 1.059 177.061 176.000 0.003 0.000 0.888 26 Q CA -0.026 55.779 55.803 0.002 0.000 0.938 26 Q CB 1.204 29.943 28.738 0.002 0.000 1.086 26 Q HN 0.786 nan 8.270 nan 0.000 0.543 27 G N 2.224 111.026 108.800 0.003 0.000 2.358 27 G HA2 0.429 4.389 3.960 0.001 0.000 0.273 27 G HA3 0.429 4.389 3.960 0.001 0.000 0.273 27 G C -0.454 174.449 174.900 0.005 0.000 1.215 27 G CA -0.018 45.084 45.100 0.004 0.000 0.910 27 G HN 0.119 nan 8.290 nan 0.000 0.467 28 L N -0.260 120.966 121.223 0.005 0.000 2.775 28 L HA 0.825 5.166 4.340 0.001 0.000 0.263 28 L C -0.497 176.377 176.870 0.006 0.000 1.017 28 L CA -1.004 53.840 54.840 0.006 0.000 0.891 28 L CB 1.303 43.365 42.059 0.006 0.000 1.482 28 L HN 0.248 nan 8.230 nan 0.000 0.410 29 T N 0.607 115.165 114.554 0.007 0.000 2.861 29 T HA 0.825 5.176 4.350 0.001 0.000 0.287 29 T C -0.991 173.713 174.700 0.008 0.000 1.003 29 T CA -0.579 61.525 62.100 0.007 0.000 0.977 29 T CB 2.012 70.883 68.868 0.006 0.000 0.996 29 T HN 0.582 nan 8.240 nan 0.000 0.448 30 V N 3.083 123.002 119.914 0.007 0.000 2.531 30 V HA 0.600 4.721 4.120 0.001 0.000 0.301 30 V C -0.179 175.920 176.094 0.009 0.000 1.034 30 V CA -0.692 61.613 62.300 0.009 0.000 0.865 30 V CB 2.131 33.958 31.823 0.008 0.000 0.995 30 V HN 1.025 nan 8.190 nan 0.000 0.424 31 T N 3.642 118.202 114.554 0.010 0.000 2.807 31 T HA 0.420 4.770 4.350 0.001 0.000 0.279 31 T C -0.425 174.283 174.700 0.014 0.000 0.993 31 T CA -0.620 61.485 62.100 0.010 0.000 0.970 31 T CB 1.525 70.396 68.868 0.006 0.000 0.950 31 T HN 0.673 nan 8.240 nan 0.000 0.441 32 E N 2.105 122.314 120.200 0.015 0.000 2.223 32 E HA 0.442 4.792 4.350 0.001 0.000 0.282 32 E C 0.136 176.749 176.600 0.021 0.000 1.046 32 E CA -0.504 55.907 56.400 0.018 0.000 0.857 32 E CB 0.836 30.546 29.700 0.016 0.000 1.055 32 E HN 0.492 nan 8.360 nan 0.000 0.409 33 V N -1.007 118.923 119.914 0.027 0.000 3.105 33 V HA 0.924 5.045 4.120 0.001 0.000 0.311 33 V C -0.785 175.335 176.094 0.044 0.000 1.287 33 V CA -0.994 61.329 62.300 0.038 0.000 1.066 33 V CB 1.475 33.321 31.823 0.038 0.000 1.105 33 V HN 0.511 nan 8.190 nan 0.000 0.462 34 K N -0.033 120.413 120.400 0.076 0.000 2.426 34 K HA 0.883 5.204 4.320 0.001 0.000 0.254 34 K C -0.229 176.457 176.600 0.144 0.000 0.936 34 K CA -0.243 56.079 56.287 0.058 0.000 0.801 34 K CB 1.440 33.965 32.500 0.042 0.000 1.139 34 K HN 2.098 nan 8.250 nan 0.000 0.424 35 G N 0.860 109.701 108.800 0.068 0.000 2.416 35 G HA2 0.608 4.569 3.960 0.001 0.000 0.324 35 G HA3 0.608 4.569 3.960 0.001 0.000 0.324 35 G C -0.862 174.104 174.900 0.111 0.000 1.194 35 G CA -0.422 44.782 45.100 0.174 0.000 0.922 35 G HN 0.450 nan 8.290 nan 0.000 0.467 36 F N 2.470 122.432 119.950 0.021 0.000 2.560 36 F HA 0.565 5.092 4.527 0.000 0.000 0.338 36 F C 1.048 176.862 175.800 0.024 0.000 1.201 36 F CA -0.695 57.316 58.000 0.019 0.000 1.291 36 F CB 0.855 39.863 39.000 0.013 0.000 1.627 36 F HN 0.636 nan 8.300 nan 0.000 0.588 56 L N 2.764 123.787 121.223 -0.334 0.000 2.409 56 L HA 0.739 5.080 4.340 0.001 0.000 0.262 56 L C -2.824 173.990 176.870 -0.093 0.000 0.992 56 L CA -2.566 52.178 54.840 -0.160 0.000 0.817 56 L CB 1.921 43.924 42.059 -0.094 0.000 1.350 56 L HN 0.436 nan 8.230 nan 0.000 0.411 57 P HA 0.264 nan 4.420 nan 0.000 0.265 57 P C -0.677 176.629 177.300 0.010 0.000 1.193 57 P CA 0.264 63.356 63.100 -0.014 0.000 0.765 57 P CB 0.743 32.440 31.700 -0.005 0.000 0.823 58 K N 1.488 121.901 120.400 0.022 0.000 2.466 58 K HA 0.674 4.995 4.320 0.001 0.000 0.260 58 K C -1.520 175.100 176.600 0.033 0.000 1.011 58 K CA -0.851 55.458 56.287 0.036 0.000 0.871 58 K CB 1.764 34.292 32.500 0.046 0.000 1.404 58 K HN 0.021 nan 8.250 nan 0.000 0.450 59 V N 1.944 121.878 119.914 0.032 0.000 2.444 59 V HA 0.431 4.551 4.120 0.001 0.000 0.294 59 V C -0.822 175.289 176.094 0.029 0.000 1.022 59 V CA -0.786 61.529 62.300 0.024 0.000 0.850 59 V CB 1.588 33.419 31.823 0.014 0.000 0.992 59 V HN 0.592 nan 8.190 nan 0.000 0.426 60 K N 5.883 126.300 120.400 0.027 0.000 2.240 60 K HA 0.675 4.995 4.320 0.001 0.000 0.271 60 K C -1.258 175.357 176.600 0.025 0.000 1.018 60 K CA -0.501 55.804 56.287 0.031 0.000 0.874 60 K CB 1.041 33.551 32.500 0.018 0.000 1.098 60 K HN 0.634 nan 8.250 nan 0.000 0.458 61 I N 4.155 124.744 120.570 0.033 0.000 2.382 61 I HA 0.211 4.381 4.170 0.001 0.000 0.286 61 I C -0.738 175.398 176.117 0.032 0.000 1.002 61 I CA -0.831 60.484 61.300 0.025 0.000 1.135 61 I CB 1.682 39.693 38.000 0.018 0.000 1.288 61 I HN 0.514 nan 8.210 nan 0.000 0.448 62 D N 6.067 126.481 120.400 0.023 0.000 2.168 62 D HA 0.483 5.124 4.640 0.001 0.000 0.246 62 D C -0.799 175.513 176.300 0.020 0.000 1.050 62 D CA -0.217 53.797 54.000 0.024 0.000 0.857 62 D CB 3.133 43.942 40.800 0.015 0.000 1.169 62 D HN 0.169 nan 8.370 nan 0.000 0.453 63 V N 1.112 121.040 119.914 0.022 0.000 2.610 63 V HA 0.549 4.670 4.120 0.001 0.000 0.298 63 V C -1.101 175.003 176.094 0.017 0.000 1.067 63 V CA -0.577 61.733 62.300 0.017 0.000 0.894 63 V CB 1.494 33.326 31.823 0.015 0.000 1.015 63 V HN 0.684 nan 8.190 nan 0.000 0.432 64 A N 8.088 130.916 122.820 0.013 0.000 2.366 64 A HA 0.875 5.195 4.320 0.001 0.000 0.272 64 A C -0.228 177.362 177.584 0.010 0.000 1.135 64 A CA -0.092 51.952 52.037 0.012 0.000 0.804 64 A CB 0.233 19.239 19.000 0.009 0.000 1.064 64 A HN 1.572 nan 8.150 nan 0.000 0.499 65 I N -1.538 119.038 120.570 0.010 0.000 3.191 65 I HA 0.846 5.016 4.170 0.001 0.000 0.313 65 I C 0.050 176.171 176.117 0.007 0.000 1.193 65 I CA -1.370 59.935 61.300 0.008 0.000 0.968 65 I CB 1.788 39.793 38.000 0.008 0.000 1.262 65 I HN 0.654 nan 8.210 nan 0.000 0.456 66 A N 1.457 124.280 122.820 0.005 0.000 2.332 66 A HA 0.284 4.605 4.320 0.001 0.000 0.258 66 A C 0.515 178.102 177.584 0.005 0.000 1.087 66 A CA -0.091 51.949 52.037 0.004 0.000 0.802 66 A CB 0.142 19.144 19.000 0.003 0.000 1.042 66 A HN 0.870 nan 8.150 nan 0.000 0.489 67 D N 0.519 120.921 120.400 0.004 0.000 2.123 67 D HA -0.168 4.473 4.640 0.001 0.000 0.196 67 D C 1.337 177.639 176.300 0.003 0.000 0.992 67 D CA 2.109 56.112 54.000 0.004 0.000 0.833 67 D CB -0.434 40.368 40.800 0.004 0.000 0.954 67 D HN 0.820 nan 8.370 nan 0.000 0.455 68 D N 0.022 120.423 120.400 0.002 0.000 2.354 68 D HA -0.165 4.475 4.640 0.001 0.000 0.216 68 D C 1.306 177.607 176.300 0.000 0.000 0.970 68 D CA 0.779 54.780 54.000 0.001 0.000 0.905 68 D CB -0.375 40.425 40.800 0.001 0.000 0.903 68 D HN 0.285 nan 8.370 nan 0.000 0.508 69 Q N -0.418 119.383 119.800 0.001 0.000 2.282 69 Q HA 0.183 4.524 4.340 0.001 0.000 0.206 69 Q C 1.755 177.755 176.000 0.001 0.000 0.878 69 Q CA -0.435 55.369 55.803 0.001 0.000 0.944 69 Q CB 0.371 29.110 28.738 0.002 0.000 1.100 69 Q HN 0.253 nan 8.270 nan 0.000 0.509 70 L N 1.842 123.066 121.223 0.002 0.000 1.971 70 L HA -0.265 4.076 4.340 0.001 0.000 0.215 70 L C 1.358 178.227 176.870 -0.001 0.000 1.072 70 L CA 2.160 57.001 54.840 0.002 0.000 0.758 70 L CB -0.471 41.590 42.059 0.003 0.000 0.889 70 L HN 0.339 nan 8.230 nan 0.000 0.433 71 D N -0.688 119.710 120.400 -0.003 0.000 2.178 71 D HA -0.230 4.411 4.640 0.001 0.000 0.201 71 D C 1.969 178.264 176.300 -0.008 0.000 0.980 71 D CA 1.220 55.216 54.000 -0.007 0.000 0.842 71 D CB 0.100 40.895 40.800 -0.008 0.000 0.948 71 D HN 0.555 nan 8.370 nan 0.000 0.472 72 E N 0.821 121.017 120.200 -0.006 0.000 2.106 72 E HA -0.130 4.221 4.350 0.001 0.000 0.192 72 E C 2.105 178.702 176.600 -0.005 0.000 0.984 72 E CA 0.655 57.052 56.400 -0.006 0.000 0.806 72 E CB 0.259 29.956 29.700 -0.004 0.000 0.750 72 E HN -0.009 nan 8.360 nan 0.000 0.458 73 V N 1.431 121.344 119.914 -0.003 0.000 2.346 73 V HA -0.201 3.919 4.120 0.001 0.000 0.244 73 V C 2.504 178.596 176.094 -0.003 0.000 1.037 73 V CA 1.570 63.869 62.300 -0.001 0.000 1.029 73 V CB -0.387 31.438 31.823 0.003 0.000 0.663 73 V HN 0.487 nan 8.190 nan 0.000 0.454 74 I N 0.173 120.740 120.570 -0.005 0.000 2.614 74 I HA -0.168 4.003 4.170 0.001 0.000 0.258 74 I C 1.893 178.003 176.117 -0.011 0.000 1.189 74 I CA 2.190 63.485 61.300 -0.009 0.000 1.462 74 I CB -0.531 37.461 38.000 -0.013 0.000 1.092 74 I HN 0.379 nan 8.210 nan 0.000 0.442 75 D N 0.857 121.249 120.400 -0.012 0.000 2.077 75 D HA -0.224 4.416 4.640 0.001 0.000 0.196 75 D C 1.993 178.285 176.300 -0.014 0.000 0.986 75 D CA 1.668 55.658 54.000 -0.016 0.000 0.829 75 D CB -0.173 40.617 40.800 -0.017 0.000 0.983 75 D HN 0.343 nan 8.370 nan 0.000 0.453 76 I N -0.034 120.530 120.570 -0.010 0.000 2.286 76 I HA -0.166 4.004 4.170 0.001 0.000 0.248 76 I C 2.203 178.317 176.117 -0.005 0.000 1.115 76 I CA 0.802 62.097 61.300 -0.008 0.000 1.392 76 I CB -0.245 37.751 38.000 -0.007 0.000 1.065 76 I HN 0.017 nan 8.210 nan 0.000 0.418 77 V N -0.425 119.487 119.914 -0.004 0.000 2.307 77 V HA -0.251 3.869 4.120 0.001 0.000 0.245 77 V C 2.536 178.633 176.094 0.005 0.000 1.045 77 V CA 1.988 64.287 62.300 -0.003 0.000 1.024 77 V CB -0.768 31.054 31.823 -0.002 0.000 0.651 77 V HN 0.399 nan 8.190 nan 0.000 0.449 78 S N -0.227 115.478 115.700 0.008 0.000 2.353 78 S HA -0.213 4.258 4.470 0.001 0.000 0.222 78 S C 2.067 176.702 174.600 0.059 0.000 1.035 78 S CA 1.359 59.578 58.200 0.031 0.000 1.025 78 S CB -0.329 62.880 63.200 0.016 0.000 0.902 78 S HN 0.420 nan 8.310 nan 0.000 0.440 79 K N 1.835 122.248 120.400 0.022 0.000 2.097 79 K HA 0.100 4.421 4.320 0.001 0.000 0.206 79 K C 2.190 178.819 176.600 0.048 0.000 1.049 79 K CA 1.246 57.547 56.287 0.023 0.000 0.933 79 K CB -0.935 31.556 32.500 -0.014 0.000 0.717 79 K HN 0.387 nan 8.250 nan 0.000 0.442 80 A N 0.874 123.707 122.820 0.023 0.000 1.969 80 A HA 0.006 4.327 4.320 0.001 0.000 0.218 80 A C 2.252 179.832 177.584 -0.005 0.000 1.169 80 A CA 1.859 53.899 52.037 0.005 0.000 0.635 80 A CB -0.319 18.674 19.000 -0.012 0.000 0.810 80 A HN 0.284 nan 8.150 nan 0.000 0.445 81 A N -2.150 120.674 122.820 0.007 0.000 2.044 81 A HA 0.276 4.597 4.320 0.001 0.000 0.213 81 A C 0.884 178.474 177.584 0.009 0.000 1.169 81 A CA -0.185 51.836 52.037 -0.028 0.000 0.724 81 A CB -0.458 18.522 19.000 -0.034 0.000 0.840 81 A HN 0.496 nan 8.150 nan 0.000 0.463 82 Y N 1.552 121.831 120.300 -0.035 0.000 2.805 82 Y HA 0.125 4.675 4.550 0.000 0.000 0.337 82 Y C 1.615 177.515 175.900 0.000 0.000 1.252 82 Y CA 1.518 59.608 58.100 -0.016 0.000 1.515 82 Y CB 0.818 39.270 38.460 -0.014 0.000 1.305 82 Y HN 0.237 nan 8.280 nan 0.000 0.600 83 T N -0.146 114.020 114.554 -0.647 0.000 3.123 83 T HA 0.281 4.632 4.350 0.001 0.000 0.259 83 T C 1.168 175.504 174.700 -0.606 0.000 0.871 83 T CA 0.440 62.328 62.100 -0.353 0.000 0.857 83 T CB -0.207 68.576 68.868 -0.142 0.000 1.267 83 T HN 1.385 nan 8.240 nan 0.000 0.556 84 G N 1.428 109.472 108.800 -1.260 0.000 2.217 84 G HA2 0.082 4.042 3.960 0.001 0.000 0.246 84 G HA3 0.082 4.042 3.960 0.001 0.000 0.246 84 G C 0.278 175.011 174.900 -0.279 0.000 0.990 84 G CA 0.641 45.338 45.100 -0.671 0.000 0.627 84 G HN 1.191 nan 8.290 nan 0.000 0.522 85 K N -0.234 120.023 120.400 -0.238 0.000 2.110 85 K HA 0.969 5.289 4.320 0.001 0.000 0.263 85 K C 0.832 177.375 176.600 -0.095 0.000 0.975 85 K CA 0.166 56.385 56.287 -0.114 0.000 0.895 85 K CB 0.420 32.880 32.500 -0.068 0.000 1.060 85 K HN 1.988 nan 8.250 nan 0.000 0.448 86 I N 0.451 120.990 120.570 -0.053 0.000 2.919 86 I HA 0.415 4.586 4.170 0.001 0.000 0.299 86 I C 1.491 177.596 176.117 -0.020 0.000 1.221 86 I CA 1.131 62.412 61.300 -0.032 0.000 1.424 86 I CB -1.020 36.971 38.000 -0.015 0.000 1.358 86 I HN 1.983 nan 8.210 nan 0.000 0.551 87 G N 3.205 111.996 108.800 -0.015 0.000 2.141 87 G HA2 -0.136 3.824 3.960 0.001 0.000 0.164 87 G HA3 -0.136 3.824 3.960 0.001 0.000 0.164 87 G C 0.296 175.195 174.900 -0.001 0.000 1.009 87 G CA 0.368 45.472 45.100 0.006 0.000 0.677 87 G HN 0.863 nan 8.290 nan 0.000 0.508 88 D N 0.515 120.891 120.400 -0.039 0.000 2.269 88 D HA 0.392 5.033 4.640 0.001 0.000 0.208 88 D C 1.735 178.015 176.300 -0.033 0.000 0.963 88 D CA 2.364 56.327 54.000 -0.061 0.000 0.864 88 D CB 0.135 40.863 40.800 -0.120 0.000 0.936 88 D HN 1.686 nan 8.370 nan 0.000 0.505 89 G N -0.332 108.460 108.800 -0.013 0.000 2.525 89 G HA2 -0.087 3.874 3.960 0.001 0.000 0.685 89 G HA3 -0.087 3.874 3.960 0.001 0.000 0.685 89 G C -1.029 173.855 174.900 -0.027 0.000 1.290 89 G CA -0.890 44.212 45.100 0.002 0.000 0.915 89 G HN 0.109 nan 8.290 nan 0.000 0.548 90 K N -0.916 119.460 120.400 -0.040 0.000 2.482 90 K HA 0.725 5.046 4.320 0.001 0.000 0.257 90 K C -0.664 175.767 176.600 -0.281 0.000 0.969 90 K CA -0.903 55.253 56.287 -0.217 0.000 0.842 90 K CB 2.524 34.792 32.500 -0.386 0.000 1.359 90 K HN 0.471 nan 8.250 nan 0.000 0.441 91 I N 2.055 122.383 120.570 -0.404 0.000 2.433 91 I HA 0.400 4.571 4.170 0.001 0.000 0.292 91 I C -1.078 174.787 176.117 -0.419 0.000 1.001 91 I CA -0.768 60.383 61.300 -0.249 0.000 1.119 91 I CB 0.928 38.863 38.000 -0.109 0.000 1.289 91 I HN 0.364 nan 8.210 nan 0.000 0.438 92 F N 5.205 125.160 119.950 0.007 0.000 2.467 92 F HA 0.572 5.099 4.527 -0.000 0.000 0.336 92 F C -0.205 175.598 175.800 0.005 0.000 1.123 92 F CA -0.948 57.056 58.000 0.007 0.000 0.964 92 F CB 1.846 40.850 39.000 0.007 0.000 1.136 92 F HN -0.020 nan 8.300 nan 0.000 0.447 93 V N 2.804 122.812 119.914 0.157 0.000 2.495 93 V HA 0.900 5.020 4.120 0.001 0.000 0.298 93 V C -0.297 175.845 176.094 0.080 0.000 1.031 93 V CA -0.703 61.652 62.300 0.091 0.000 0.871 93 V CB 1.336 33.187 31.823 0.047 0.000 0.988 93 V HN 0.931 nan 8.190 nan 0.000 0.432 94 A N 3.205 126.061 122.820 0.060 0.000 2.515 94 A HA 0.840 5.161 4.320 0.001 0.000 0.296 94 A C -0.701 176.900 177.584 0.029 0.000 1.094 94 A CA -0.694 51.368 52.037 0.043 0.000 0.718 94 A CB 1.586 20.608 19.000 0.037 0.000 1.307 94 A HN 0.636 nan 8.150 nan 0.000 0.408 95 E N 0.457 120.670 120.200 0.022 0.000 2.331 95 E HA 0.387 4.738 4.350 0.001 0.000 0.272 95 E C -1.192 175.415 176.600 0.013 0.000 1.036 95 E CA -0.061 56.349 56.400 0.016 0.000 0.864 95 E CB 1.274 30.981 29.700 0.012 0.000 1.035 95 E HN 0.501 nan 8.360 nan 0.000 0.408 96 L N 3.076 124.305 121.223 0.011 0.000 2.316 96 L HA 0.144 4.485 4.340 0.001 0.000 0.280 96 L C 1.581 178.455 176.870 0.006 0.000 1.006 96 L CA -0.169 54.676 54.840 0.008 0.000 0.836 96 L CB 1.515 43.579 42.059 0.008 0.000 1.221 96 L HN 0.648 nan 8.230 nan 0.000 0.418 97 Q N 3.556 123.359 119.800 0.005 0.000 2.124 97 Q HA -0.085 4.255 4.340 0.001 0.000 0.202 97 Q C 1.078 177.080 176.000 0.003 0.000 0.977 97 Q CA 1.588 57.394 55.803 0.004 0.000 0.850 97 Q CB 0.129 28.868 28.738 0.003 0.000 0.901 97 Q HN 0.674 nan 8.270 nan 0.000 0.429 98 R N -2.835 117.667 120.500 0.003 0.000 2.690 98 R HA 0.589 4.929 4.340 0.001 0.000 0.269 98 R C -2.183 174.118 176.300 0.003 0.000 1.037 98 R CA -0.165 55.937 56.100 0.003 0.000 0.877 98 R CB 2.060 32.361 30.300 0.002 0.000 1.255 98 R HN 0.191 nan 8.270 nan 0.000 0.467 99 V N 3.872 123.787 119.914 0.003 0.000 2.841 99 V HA 0.637 4.757 4.120 0.001 0.000 0.310 99 V C -0.670 175.425 176.094 0.002 0.000 1.090 99 V CA -0.649 61.653 62.300 0.003 0.000 0.930 99 V CB 2.085 33.910 31.823 0.003 0.000 1.014 99 V HN 0.639 nan 8.190 nan 0.000 0.425 100 I N 3.043 123.614 120.570 0.002 0.000 2.619 100 I HA 0.535 4.706 4.170 0.001 0.000 0.292 100 I C -0.249 175.868 176.117 0.001 0.000 1.100 100 I CA -0.606 60.695 61.300 0.001 0.000 1.043 100 I CB 2.305 40.305 38.000 0.001 0.000 1.239 100 I HN 0.518 nan 8.210 nan 0.000 0.420 101 R N 5.816 126.317 120.500 0.001 0.000 2.204 101 R HA 0.429 4.770 4.340 0.001 0.000 0.341 101 R C 0.781 177.082 176.300 0.001 0.000 1.035 101 R CA -0.284 55.817 56.100 0.001 0.000 0.887 101 R CB 0.598 30.899 30.300 0.001 0.000 1.114 101 R HN 0.742 nan 8.270 nan 0.000 0.473 102 I N 3.294 123.865 120.570 0.001 0.000 2.185 102 I HA -0.386 3.784 4.170 0.001 0.000 0.246 102 I C 2.522 178.640 176.117 0.001 0.000 1.088 102 I CA 1.553 62.854 61.300 0.001 0.000 1.347 102 I CB -0.228 37.773 38.000 0.001 0.000 1.041 102 I HN 0.675 nan 8.210 nan 0.000 0.415 103 R N 0.522 121.023 120.500 0.001 0.000 2.081 103 R HA -0.187 4.153 4.340 0.001 0.000 0.235 103 R C 2.258 178.558 176.300 0.001 0.000 1.131 103 R CA 2.296 58.396 56.100 0.001 0.000 0.960 103 R CB -0.155 30.146 30.300 0.001 0.000 0.856 103 R HN 0.532 nan 8.270 nan 0.000 0.436 104 T N -5.105 109.450 114.554 0.001 0.000 3.018 104 T HA 0.262 4.612 4.350 0.001 0.000 0.246 104 T C 1.317 176.017 174.700 0.001 0.000 1.026 104 T CA 0.485 62.586 62.100 0.001 0.000 1.081 104 T CB 0.793 69.662 68.868 0.001 0.000 0.970 104 T HN 0.387 nan 8.240 nan 0.000 0.475 105 G N 1.435 110.235 108.800 0.001 0.000 2.141 105 G HA2 -0.201 3.759 3.960 0.001 0.000 0.231 105 G HA3 -0.201 3.759 3.960 0.001 0.000 0.231 105 G C -0.269 174.632 174.900 0.001 0.000 0.984 105 G CA -0.029 45.072 45.100 0.001 0.000 0.660 105 G HN 0.664 nan 8.290 nan 0.000 0.525 106 E N 0.316 120.517 120.200 0.001 0.000 2.383 106 E HA 0.551 4.901 4.350 0.001 0.000 0.264 106 E C 0.587 177.188 176.600 0.001 0.000 1.050 106 E CA 0.471 56.872 56.400 0.001 0.000 0.896 106 E CB 1.004 30.705 29.700 0.001 0.000 0.982 106 E HN 0.737 nan 8.360 nan 0.000 0.424 107 A N 3.248 126.069 122.820 0.001 0.000 2.380 107 A HA 0.506 4.826 4.320 0.001 0.000 0.315 107 A C -0.328 177.257 177.584 0.002 0.000 1.101 107 A CA -0.643 51.395 52.037 0.002 0.000 0.771 107 A CB 0.899 19.899 19.000 0.001 0.000 1.287 107 A HN 0.726 nan 8.150 nan 0.000 0.436 108 D N 0.215 120.616 120.400 0.002 0.000 3.845 108 D HA -0.248 4.393 4.640 0.001 0.000 0.144 108 D C 1.104 177.406 176.300 0.003 0.000 0.889 108 D CA 1.951 55.953 54.000 0.003 0.000 1.096 108 D CB -0.887 39.915 40.800 0.003 0.000 0.515 108 D HN 0.768 nan 8.370 nan 0.000 0.525 109 E N 0.694 120.896 120.200 0.003 0.000 2.209 109 E HA -0.067 4.283 4.350 0.001 0.000 0.196 109 E C 1.878 178.479 176.600 0.002 0.000 0.993 109 E CA 1.383 57.784 56.400 0.002 0.000 0.819 109 E CB -0.185 29.516 29.700 0.002 0.000 0.745 109 E HN 0.447 nan 8.360 nan 0.000 0.477 110 A N 1.131 123.952 122.820 0.002 0.000 2.119 110 A HA 0.199 4.519 4.320 0.001 0.000 0.216 110 A C 2.182 179.767 177.584 0.002 0.000 1.152 110 A CA 0.919 52.956 52.037 0.002 0.000 0.708 110 A CB -0.024 18.977 19.000 0.001 0.000 0.805 110 A HN 0.235 nan 8.150 nan 0.000 0.460 111 A N -0.733 122.088 122.820 0.002 0.000 2.275 111 A HA 0.527 4.847 4.320 0.001 0.000 0.212 111 A C 0.814 178.399 177.584 0.002 0.000 1.201 111 A CA -0.111 51.927 52.037 0.002 0.000 0.843 111 A CB -0.225 18.777 19.000 0.002 0.000 0.873 111 A HN 0.419 nan 8.150 nan 0.000 0.492 112 L N 0.000 121.225 121.223 0.003 0.000 2.949 112 L HA 0.000 4.340 4.340 0.001 0.000 0.249 112 L CA 0.000 54.842 54.840 0.003 0.000 0.813 112 L CB 0.000 42.061 42.059 0.003 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502