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 2v49_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 0.000 176.440 176.300 0.234 0.000 1.140 1 M CA 0.000 55.377 55.300 0.128 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 F N 0.430 120.387 119.950 0.013 0.000 2.654 2 F HA 0.876 5.403 4.527 0.000 0.000 0.334 2 F C -0.939 174.873 175.800 0.018 0.000 1.078 2 F CA -0.406 57.603 58.000 0.015 0.000 0.986 2 F CB 2.106 41.113 39.000 0.013 0.000 1.362 2 F HN 0.583 nan 8.300 nan 0.000 0.498 3 A N 3.332 125.978 122.820 -0.289 0.000 2.458 3 A HA 0.518 4.838 4.320 0.000 0.000 0.304 3 A C -1.804 175.667 177.584 -0.189 0.000 1.026 3 A CA -0.358 51.595 52.037 -0.140 0.000 1.021 3 A CB -0.320 18.634 19.000 -0.077 0.000 1.479 3 A HN 0.554 nan 8.150 nan 0.000 0.385 4 I N 3.508 124.027 120.570 -0.085 0.000 2.460 4 I HA 0.369 4.539 4.170 0.000 0.000 0.277 4 I C 0.027 176.136 176.117 -0.014 0.000 1.057 4 I CA -0.730 60.534 61.300 -0.060 0.000 1.179 4 I CB 1.345 39.327 38.000 -0.031 0.000 1.329 4 I HN 0.479 nan 8.210 nan 0.000 0.478 5 V N 6.534 126.450 119.914 0.004 0.000 2.966 5 V HA 0.623 4.743 4.120 0.000 0.000 0.317 5 V C -0.647 175.457 176.094 0.018 0.000 1.070 5 V CA -0.381 61.931 62.300 0.021 0.000 1.008 5 V CB 2.174 34.021 31.823 0.040 0.000 1.070 5 V HN 0.784 nan 8.190 nan 0.000 0.457 6 K N 1.753 122.156 120.400 0.005 0.000 2.426 6 K HA 0.722 5.042 4.320 0.000 0.000 0.254 6 K C -0.902 175.708 176.600 0.015 0.000 0.936 6 K CA -0.300 55.966 56.287 -0.036 0.000 0.801 6 K CB 1.826 34.283 32.500 -0.072 0.000 1.139 6 K HN 0.677 nan 8.250 nan 0.000 0.424 7 T N 1.205 115.793 114.554 0.057 0.000 2.912 7 T HA 0.562 4.912 4.350 0.000 0.000 0.299 7 T C 0.167 174.929 174.700 0.104 0.000 1.052 7 T CA 0.209 62.368 62.100 0.099 0.000 0.996 7 T CB 0.986 69.944 68.868 0.150 0.000 1.070 7 T HN 1.355 nan 8.240 nan 0.000 0.465 8 G N 1.995 110.837 108.800 0.070 0.000 2.295 8 G HA2 0.072 4.032 3.960 0.000 0.000 0.287 8 G HA3 0.072 4.032 3.960 0.000 0.000 0.287 8 G C 1.368 176.283 174.900 0.026 0.000 1.055 8 G CA 0.938 46.081 45.100 0.072 0.000 0.922 8 G HN 2.196 nan 8.290 nan 0.000 0.503 9 G N -1.322 107.474 108.800 -0.006 0.000 2.284 9 G HA2 -0.350 3.610 3.960 0.000 0.000 0.268 9 G HA3 -0.350 3.610 3.960 0.000 0.000 0.268 9 G C 0.523 175.367 174.900 -0.093 0.000 0.980 9 G CA 1.668 46.746 45.100 -0.036 0.000 0.631 9 G HN 1.241 nan 8.290 nan 0.000 0.548 10 K N 1.035 121.345 120.400 -0.150 0.000 2.159 10 K HA 0.565 4.885 4.320 0.000 0.000 0.266 10 K C 0.387 176.609 176.600 -0.630 0.000 0.975 10 K CA -0.522 55.559 56.287 -0.343 0.000 0.865 10 K CB 1.214 33.506 32.500 -0.347 0.000 1.087 10 K HN 0.581 nan 8.250 nan 0.000 0.446 11 Q N 2.022 121.470 119.800 -0.587 0.000 2.222 11 Q HA 0.450 4.790 4.340 0.000 0.000 0.252 11 Q C -0.973 174.628 176.000 -0.664 0.000 0.926 11 Q CA -0.714 54.781 55.803 -0.514 0.000 0.899 11 Q CB 0.944 29.546 28.738 -0.226 0.000 1.250 11 Q HN 0.480 nan 8.270 nan 0.000 0.441 12 Y N -0.639 119.631 120.300 -0.049 0.000 2.669 12 Y HA 0.527 5.077 4.550 0.000 0.000 0.335 12 Y C -0.600 175.233 175.900 -0.112 0.000 1.116 12 Y CA -1.374 56.686 58.100 -0.068 0.000 1.081 12 Y CB 1.778 40.203 38.460 -0.058 0.000 1.297 12 Y HN 0.649 nan 8.280 nan 0.000 0.484 13 R N 1.060 121.585 120.500 0.042 0.000 2.338 13 R HA 0.798 5.138 4.340 0.000 0.000 0.317 13 R C -1.870 174.349 176.300 -0.134 0.000 0.968 13 R CA -0.410 55.594 56.100 -0.159 0.000 0.849 13 R CB 0.895 31.050 30.300 -0.243 0.000 1.128 13 R HN 0.563 nan 8.270 nan 0.000 0.448 14 V N 2.336 122.144 119.914 -0.177 0.000 3.103 14 V HA 0.631 4.751 4.120 0.000 0.000 0.318 14 V C -0.062 175.971 176.094 -0.101 0.000 1.114 14 V CA -0.827 61.409 62.300 -0.107 0.000 1.020 14 V CB 1.983 33.771 31.823 -0.059 0.000 1.085 14 V HN 0.891 nan 8.190 nan 0.000 0.446 15 E N 0.410 120.581 120.200 -0.048 0.000 2.425 15 E HA 0.350 4.700 4.350 0.000 0.000 0.272 15 E C -2.926 173.671 176.600 -0.005 0.000 1.061 15 E CA -1.777 54.613 56.400 -0.016 0.000 0.877 15 E CB 2.478 32.174 29.700 -0.007 0.000 1.590 15 E HN 0.470 nan 8.360 nan 0.000 0.462 16 P HA 0.049 nan 4.420 nan 0.000 0.263 16 P C -0.046 177.255 177.300 0.002 0.000 1.276 16 P CA 0.609 63.714 63.100 0.007 0.000 0.986 16 P CB -0.517 31.190 31.700 0.012 0.000 1.105 17 G N 4.379 113.178 108.800 -0.001 0.000 2.505 17 G HA2 -0.098 3.862 3.960 0.000 0.000 0.191 17 G HA3 -0.098 3.862 3.960 0.000 0.000 0.191 17 G C 0.138 175.033 174.900 -0.009 0.000 0.542 17 G CA 0.028 45.126 45.100 -0.002 0.000 0.917 17 G HN 0.558 nan 8.290 nan 0.000 0.336 18 L N 0.118 121.331 121.223 -0.017 0.000 2.208 18 L HA 0.694 5.034 4.340 0.000 0.000 0.133 18 L C 0.754 177.602 176.870 -0.036 0.000 1.385 18 L CA 1.120 55.946 54.840 -0.024 0.000 1.030 18 L CB -1.473 40.569 42.059 -0.029 0.000 2.075 18 L HN 1.200 nan 8.230 nan 0.000 0.482 19 K N 0.251 120.617 120.400 -0.057 0.000 1.713 19 K HA -0.201 4.119 4.320 0.000 0.000 0.625 19 K C 0.043 176.593 176.600 -0.083 0.000 2.428 19 K CA 1.995 58.230 56.287 -0.087 0.000 1.796 19 K CB -0.275 32.181 32.500 -0.072 0.000 2.389 19 K HN 0.493 nan 8.250 nan 0.000 0.527 20 L N -0.327 120.826 121.223 -0.117 0.000 2.249 20 L HA 0.392 4.732 4.340 0.000 0.000 0.204 20 L C -0.111 176.702 176.870 -0.094 0.000 1.135 20 L CA 0.412 55.197 54.840 -0.092 0.000 1.070 20 L CB 0.056 42.058 42.059 -0.095 0.000 2.194 20 L HN 0.630 nan 8.230 nan 0.000 0.504 21 R N -1.585 118.821 120.500 -0.156 0.000 2.739 21 R HA 0.733 5.073 4.340 0.000 0.000 0.271 21 R C -0.473 175.711 176.300 -0.193 0.000 1.010 21 R CA -0.386 55.639 56.100 -0.125 0.000 0.897 21 R CB 2.805 33.056 30.300 -0.083 0.000 1.236 21 R HN -0.248 nan 8.270 nan 0.000 0.466 22 V N -0.129 119.730 119.914 -0.091 0.000 3.279 22 V HA 0.302 4.422 4.120 0.000 0.000 0.213 22 V C -0.741 175.383 176.094 0.050 0.000 1.335 22 V CA 0.027 62.289 62.300 -0.062 0.000 1.317 22 V CB 0.359 32.141 31.823 -0.068 0.000 1.209 22 V HN 0.765 nan 8.190 nan 0.000 0.525 23 E N 1.011 121.246 120.200 0.058 0.000 7.393 23 E HA -0.063 4.287 4.350 0.000 0.000 0.193 23 E C -0.372 176.257 176.600 0.048 0.000 0.911 23 E CA 0.014 56.477 56.400 0.105 0.000 1.673 23 E CB -0.561 29.224 29.700 0.142 0.000 0.894 23 E HN 0.605 nan 8.360 nan 0.000 0.273 24 K N 1.992 122.407 120.400 0.025 0.000 2.433 24 K HA -0.158 4.162 4.320 0.000 0.000 0.247 24 K C -0.595 175.998 176.600 -0.013 0.000 1.047 24 K CA 0.984 57.269 56.287 -0.005 0.000 1.122 24 K CB 0.224 32.715 32.500 -0.016 0.000 0.719 24 K HN 0.459 nan 8.250 nan 0.000 0.443 25 L N 2.330 123.535 121.223 -0.030 0.000 2.389 25 L HA 0.272 4.612 4.340 0.000 0.000 0.249 25 L C -0.436 176.421 176.870 -0.021 0.000 1.083 25 L CA -0.988 53.833 54.840 -0.032 0.000 0.876 25 L CB 1.916 43.940 42.059 -0.058 0.000 1.489 25 L HN 0.643 nan 8.230 nan 0.000 0.412 26 D N 1.462 121.855 120.400 -0.012 0.000 3.134 26 D HA 0.199 4.839 4.640 0.000 0.000 0.248 26 D C 0.358 176.671 176.300 0.021 0.000 1.273 26 D CA 0.135 54.138 54.000 0.005 0.000 0.904 26 D CB 0.797 41.600 40.800 0.005 0.000 1.089 26 D HN 0.485 nan 8.370 nan 0.000 0.478 27 A N 0.598 123.439 122.820 0.035 0.000 2.577 27 A HA 0.113 4.433 4.320 0.000 0.000 0.280 27 A C 1.440 179.123 177.584 0.165 0.000 1.331 27 A CA -0.301 51.807 52.037 0.118 0.000 0.935 27 A CB -0.082 18.989 19.000 0.118 0.000 1.082 27 A HN 0.193 nan 8.150 nan 0.000 0.525 28 E N 0.082 120.333 120.200 0.085 0.000 3.019 28 E HA -0.274 4.076 4.350 0.000 0.000 0.199 28 E C -1.457 175.185 176.600 0.070 0.000 0.940 28 E CA 2.101 58.538 56.400 0.062 0.000 1.749 28 E CB -2.489 27.233 29.700 0.037 0.000 1.685 28 E HN 0.542 nan 8.360 nan 0.000 0.404 29 P HA 0.092 nan 4.420 nan 0.000 0.274 29 P C 0.192 177.462 177.300 -0.049 0.000 1.237 29 P CA 0.561 63.662 63.100 0.001 0.000 0.793 29 P CB 0.713 32.395 31.700 -0.029 0.000 0.977 30 G N 0.401 109.144 108.800 -0.095 0.000 3.379 30 G HA2 0.281 4.241 3.960 0.000 0.000 0.253 30 G HA3 0.281 4.241 3.960 0.000 0.000 0.253 30 G C 0.673 175.355 174.900 -0.364 0.000 1.262 30 G CA 0.442 45.436 45.100 -0.176 0.000 0.959 30 G HN 0.570 nan 8.290 nan 0.000 0.524 31 A N -0.958 121.618 122.820 -0.407 0.000 2.530 31 A HA 0.382 4.702 4.320 0.000 0.000 0.214 31 A C 1.281 178.696 177.584 -0.282 0.000 1.352 31 A CA 0.289 52.137 52.037 -0.315 0.000 1.035 31 A CB 0.219 19.131 19.000 -0.148 0.000 1.296 31 A HN 0.231 nan 8.150 nan 0.000 0.563 32 T N 0.421 114.827 114.554 -0.247 0.000 2.589 32 T HA 0.397 4.747 4.350 0.000 0.000 0.342 32 T C -0.026 174.753 174.700 0.131 0.000 1.044 32 T CA 0.707 62.809 62.100 0.004 0.000 1.020 32 T CB 0.572 69.525 68.868 0.141 0.000 1.070 32 T HN 0.457 nan 8.240 nan 0.000 0.524 33 V N 0.160 120.170 119.914 0.160 0.000 2.891 33 V HA 0.586 4.706 4.120 0.000 0.000 0.304 33 V C -0.406 175.745 176.094 0.094 0.000 1.171 33 V CA -0.887 61.500 62.300 0.145 0.000 0.943 33 V CB 2.002 33.868 31.823 0.072 0.000 1.037 33 V HN 0.932 nan 8.190 nan 0.000 0.427 34 E N 2.739 122.980 120.200 0.067 0.000 2.433 34 E HA 0.720 5.070 4.350 0.000 0.000 0.273 34 E C -1.857 174.755 176.600 0.021 0.000 0.950 34 E CA -0.933 55.485 56.400 0.030 0.000 0.796 34 E CB 2.539 32.243 29.700 0.006 0.000 1.330 34 E HN 0.656 nan 8.360 nan 0.000 0.455 35 L N 3.850 125.082 121.223 0.015 0.000 2.295 35 L HA 0.405 4.745 4.340 0.000 0.000 0.281 35 L C -1.849 175.028 176.870 0.011 0.000 1.018 35 L CA -1.544 53.304 54.840 0.014 0.000 0.841 35 L CB 1.193 43.261 42.059 0.015 0.000 1.218 35 L HN 0.512 nan 8.230 nan 0.000 0.424 36 P HA 0.358 nan 4.420 nan 0.000 0.320 36 P C -0.289 177.019 177.300 0.014 0.000 1.421 36 P CA -0.022 63.086 63.100 0.013 0.000 0.868 36 P CB 0.971 32.683 31.700 0.018 0.000 2.140 37 V N -1.837 118.086 119.914 0.016 0.000 3.130 37 V HA 0.538 4.658 4.120 0.000 0.000 0.308 37 V C -0.506 175.597 176.094 0.015 0.000 1.413 37 V CA -0.762 61.546 62.300 0.014 0.000 1.053 37 V CB 2.003 33.832 31.823 0.009 0.000 1.075 37 V HN 0.357 nan 8.190 nan 0.000 0.465 38 L N 0.112 121.344 121.223 0.015 0.000 2.518 38 L HA 0.507 4.847 4.340 0.000 0.000 0.257 38 L C -1.161 175.722 176.870 0.020 0.000 0.980 38 L CA -0.487 54.364 54.840 0.019 0.000 0.837 38 L CB 2.264 44.339 42.059 0.026 0.000 1.410 38 L HN 0.481 nan 8.230 nan 0.000 0.410 39 L N 4.335 125.574 121.223 0.026 0.000 3.016 39 L HA 0.317 4.657 4.340 0.000 0.000 0.267 39 L C -0.998 175.900 176.870 0.047 0.000 1.182 39 L CA 0.235 55.092 54.840 0.028 0.000 0.997 39 L CB 0.558 42.627 42.059 0.017 0.000 1.354 39 L HN 0.495 nan 8.230 nan 0.000 0.569 40 L N -3.158 118.106 121.223 0.068 0.000 2.511 40 L HA 0.521 4.861 4.340 0.000 0.000 0.247 40 L C 0.570 177.509 176.870 0.115 0.000 1.180 40 L CA -0.139 54.754 54.840 0.087 0.000 0.919 40 L CB -0.813 41.312 42.059 0.110 0.000 1.095 40 L HN 0.071 nan 8.230 nan 0.000 0.534 41 G N 2.053 110.901 108.800 0.080 0.000 2.808 41 G HA2 -0.004 3.956 3.960 0.000 0.000 0.470 41 G HA3 -0.004 3.956 3.960 0.000 0.000 0.470 41 G C 0.808 175.791 174.900 0.139 0.000 1.041 41 G CA 2.143 47.292 45.100 0.081 0.000 0.839 41 G HN 1.957 nan 8.290 nan 0.000 0.825 42 G N -2.275 106.607 108.800 0.137 0.000 4.275 42 G HA2 0.373 4.333 3.960 0.000 0.000 0.153 42 G HA3 0.373 4.333 3.960 0.000 0.000 0.153 42 G C 0.520 175.459 174.900 0.065 0.000 0.977 42 G CA 1.182 46.419 45.100 0.229 0.000 0.809 42 G HN 1.381 nan 8.290 nan 0.000 0.528 43 E N -0.186 120.020 120.200 0.010 0.000 4.490 43 E HA -0.424 3.926 4.350 0.000 0.000 0.236 43 E C 1.789 178.367 176.600 -0.037 0.000 0.798 43 E CA 2.087 58.462 56.400 -0.042 0.000 1.295 43 E CB -0.777 28.857 29.700 -0.110 0.000 1.683 43 E HN 0.488 nan 8.360 nan 0.000 0.383 44 K N -0.310 120.076 120.400 -0.023 0.000 1.975 44 K HA -0.160 4.160 4.320 0.000 0.000 0.230 44 K C 0.942 177.543 176.600 0.001 0.000 1.044 44 K CA 2.385 58.668 56.287 -0.008 0.000 1.022 44 K CB -0.335 32.186 32.500 0.034 0.000 0.739 44 K HN 0.185 nan 8.250 nan 0.000 0.446 45 T N 0.637 115.201 114.554 0.017 0.000 3.264 45 T HA 0.224 4.574 4.350 0.000 0.000 0.257 45 T C 0.339 175.048 174.700 0.014 0.000 0.976 45 T CA -0.401 61.707 62.100 0.014 0.000 0.908 45 T CB 0.417 69.296 68.868 0.018 0.000 1.082 45 T HN 0.105 nan 8.240 nan 0.000 0.567 46 V N -0.635 119.286 119.914 0.011 0.000 5.619 46 V HA 0.442 4.562 4.120 0.000 0.000 0.099 46 V C 0.837 176.933 176.094 0.003 0.000 0.898 46 V CA -0.386 61.921 62.300 0.012 0.000 1.288 46 V CB 0.993 32.830 31.823 0.024 0.000 2.171 46 V HN 0.136 nan 8.190 nan 0.000 0.497 47 V N -0.925 118.990 119.914 0.001 0.000 3.310 47 V HA 0.517 4.637 4.120 0.000 0.000 0.253 47 V C 0.414 176.500 176.094 -0.014 0.000 1.782 47 V CA 1.301 63.596 62.300 -0.008 0.000 1.024 47 V CB 0.550 32.372 31.823 -0.002 0.000 0.927 47 V HN 2.027 nan 8.190 nan 0.000 0.360 48 G N 2.333 111.132 108.800 -0.001 0.000 2.883 48 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 48 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 48 G C -0.230 174.675 174.900 0.007 0.000 0.908 48 G CA 0.474 45.575 45.100 0.002 0.000 0.978 48 G HN 1.008 nan 8.290 nan 0.000 0.365 49 T N 5.501 120.070 114.554 0.025 0.000 2.906 49 T HA 0.631 4.981 4.350 0.000 0.000 0.302 49 T C -0.891 173.826 174.700 0.029 0.000 1.002 49 T CA -0.410 61.702 62.100 0.020 0.000 0.988 49 T CB 3.053 71.930 68.868 0.016 0.000 0.972 49 T HN 0.447 nan 8.240 nan 0.000 0.447 50 P HA 0.145 nan 4.420 nan 0.000 0.206 50 P C -0.264 177.049 177.300 0.020 0.000 1.093 50 P CA 0.292 63.408 63.100 0.027 0.000 0.703 50 P CB 0.050 31.764 31.700 0.023 0.000 0.622 51 V N -3.004 116.918 119.914 0.015 0.000 3.643 51 V HA -0.185 3.935 4.120 0.000 0.000 0.520 51 V C 0.398 176.498 176.094 0.010 0.000 0.682 51 V CA -0.023 62.284 62.300 0.011 0.000 2.076 51 V CB -1.939 29.890 31.823 0.010 0.000 2.490 51 V HN 0.289 nan 8.190 nan 0.000 0.513 52 V N 3.055 122.973 119.914 0.007 0.000 2.625 52 V HA 0.137 4.257 4.120 0.000 0.000 0.305 52 V C 1.354 177.451 176.094 0.005 0.000 1.055 52 V CA 1.618 63.921 62.300 0.004 0.000 1.209 52 V CB 0.065 31.889 31.823 0.003 0.000 0.877 52 V HN 1.474 nan 8.190 nan 0.000 0.489 53 E N 3.498 123.700 120.200 0.004 0.000 3.811 53 E HA -0.310 4.040 4.350 0.000 0.000 0.301 53 E C 1.273 177.878 176.600 0.009 0.000 0.657 53 E CA 2.221 58.623 56.400 0.004 0.000 1.066 53 E CB -1.414 28.288 29.700 0.003 0.000 1.589 53 E HN 2.027 nan 8.360 nan 0.000 0.431 54 G N -0.520 108.287 108.800 0.011 0.000 2.321 54 G HA2 -0.177 3.783 3.960 0.000 0.000 0.287 54 G HA3 -0.177 3.783 3.960 0.000 0.000 0.287 54 G C 0.393 175.302 174.900 0.015 0.000 1.018 54 G CA 0.832 45.941 45.100 0.016 0.000 0.855 54 G HN 1.387 nan 8.290 nan 0.000 0.507 55 A N 0.027 122.853 122.820 0.011 0.000 2.524 55 A HA 0.522 4.842 4.320 0.000 0.000 0.271 55 A C 1.452 179.043 177.584 0.011 0.000 1.097 55 A CA 1.468 53.511 52.037 0.010 0.000 0.791 55 A CB -0.083 18.922 19.000 0.008 0.000 1.028 55 A HN 1.917 nan 8.150 nan 0.000 0.518 56 S N 0.698 116.406 115.700 0.013 0.000 2.733 56 S HA 0.214 4.684 4.470 0.000 0.000 0.270 56 S C 0.692 175.300 174.600 0.013 0.000 1.062 56 S CA 0.654 58.862 58.200 0.013 0.000 1.256 56 S CB -0.203 63.007 63.200 0.016 0.000 1.187 56 S HN 1.595 nan 8.310 nan 0.000 0.666 57 V N 0.543 120.465 119.914 0.013 0.000 1.829 57 V HA -0.264 3.856 4.120 0.000 0.000 0.077 57 V C 0.916 177.018 176.094 0.014 0.000 0.722 57 V CA 1.312 63.619 62.300 0.012 0.000 1.573 57 V CB -2.380 29.449 31.823 0.011 0.000 1.665 57 V HN 0.617 nan 8.190 nan 0.000 0.866 58 V N 0.878 120.801 119.914 0.016 0.000 2.588 58 V HA 0.435 4.555 4.120 0.000 0.000 0.329 58 V C 1.587 177.692 176.094 0.019 0.000 1.688 58 V CA 0.659 62.970 62.300 0.018 0.000 1.686 58 V CB -0.856 30.979 31.823 0.020 0.000 1.383 58 V HN 0.735 nan 8.190 nan 0.000 0.492 59 A N 2.275 125.105 122.820 0.017 0.000 2.550 59 A HA 0.382 4.702 4.320 0.000 0.000 0.238 59 A C 0.538 178.133 177.584 0.018 0.000 1.783 59 A CA 0.395 52.442 52.037 0.017 0.000 0.940 59 A CB 0.096 19.105 19.000 0.015 0.000 1.597 59 A HN 0.661 nan 8.150 nan 0.000 0.713 60 E N -2.859 117.351 120.200 0.017 0.000 2.433 60 E HA 0.530 4.880 4.350 0.000 0.000 0.278 60 E C -0.735 175.876 176.600 0.019 0.000 0.976 60 E CA -0.870 55.540 56.400 0.017 0.000 0.793 60 E CB 0.973 30.682 29.700 0.014 0.000 1.311 60 E HN 0.357 nan 8.360 nan 0.000 0.460 61 V N 0.899 120.826 119.914 0.022 0.000 3.566 61 V HA 0.138 4.259 4.120 0.000 0.000 0.301 61 V C 0.350 176.467 176.094 0.038 0.000 1.105 61 V CA 0.108 62.426 62.300 0.029 0.000 1.142 61 V CB -0.069 31.770 31.823 0.028 0.000 1.107 61 V HN 0.523 nan 8.190 nan 0.000 0.481 62 L N 1.236 122.499 121.223 0.065 0.000 2.439 62 L HA 0.356 4.696 4.340 0.000 0.000 0.264 62 L C 0.387 177.420 176.870 0.271 0.000 1.531 62 L CA -0.242 54.660 54.840 0.103 0.000 0.727 62 L CB 0.642 42.729 42.059 0.047 0.000 0.952 62 L HN 0.827 nan 8.230 nan 0.000 0.521 63 G N -0.175 108.741 108.800 0.193 0.000 2.562 63 G HA2 0.584 4.544 3.960 0.000 0.000 0.275 63 G HA3 0.584 4.544 3.960 0.000 0.000 0.275 63 G C -0.527 174.520 174.900 0.244 0.000 1.196 63 G CA 0.026 45.203 45.100 0.129 0.000 0.908 63 G HN 0.614 nan 8.290 nan 0.000 0.524 64 H N -1.571 117.493 119.070 -0.009 0.000 4.908 64 H HA 0.083 4.639 4.556 0.000 0.000 0.713 64 H C -0.045 175.277 175.328 -0.009 0.000 1.958 64 H CA -0.538 55.503 56.048 -0.012 0.000 1.608 64 H CB -0.354 29.401 29.762 -0.012 0.000 3.539 64 H HN 0.849 nan 8.280 nan 0.000 0.498 65 G N 3.800 112.592 108.800 -0.014 0.000 3.197 65 G HA2 0.223 4.183 3.960 0.000 0.000 0.257 65 G HA3 0.223 4.183 3.960 0.000 0.000 0.257 65 G C 0.749 175.665 174.900 0.027 0.000 0.835 65 G CA -0.333 44.753 45.100 -0.024 0.000 2.001 65 G HN 0.778 nan 8.290 nan 0.000 0.625 66 R N -0.250 120.297 120.500 0.080 0.000 2.747 66 R HA 0.618 4.958 4.340 0.000 0.000 0.278 66 R C 0.818 177.146 176.300 0.047 0.000 1.153 66 R CA 0.318 56.465 56.100 0.079 0.000 1.206 66 R CB 0.774 31.145 30.300 0.118 0.000 1.161 66 R HN 0.052 nan 8.270 nan 0.000 0.589 67 G N -0.404 108.419 108.800 0.038 0.000 5.070 67 G HA2 0.020 3.980 3.960 0.000 0.000 0.249 67 G HA3 0.020 3.980 3.960 0.000 0.000 0.249 67 G C -0.747 174.167 174.900 0.023 0.000 0.931 67 G CA -0.190 44.926 45.100 0.026 0.000 0.753 67 G HN 0.835 nan 8.290 nan 0.000 0.320 68 K N 0.092 120.508 120.400 0.026 0.000 2.884 68 K HA -0.315 4.005 4.320 0.000 0.000 0.247 68 K C 0.569 177.183 176.600 0.024 0.000 0.951 68 K CA 1.336 57.636 56.287 0.021 0.000 0.706 68 K CB -1.388 31.117 32.500 0.008 0.000 1.240 68 K HN 0.247 nan 8.250 nan 0.000 0.484 69 K N 1.221 121.638 120.400 0.028 0.000 2.584 69 K HA 0.014 4.334 4.320 0.000 0.000 0.277 69 K C 1.053 177.680 176.600 0.045 0.000 0.960 69 K CA 0.932 57.237 56.287 0.031 0.000 0.975 69 K CB 0.233 32.750 32.500 0.029 0.000 0.885 69 K HN 0.473 nan 8.250 nan 0.000 0.515 70 I N -1.962 118.635 120.570 0.044 0.000 4.317 70 I HA 0.596 4.766 4.170 0.000 0.000 0.230 70 I C -0.566 175.589 176.117 0.063 0.000 1.377 70 I CA -1.003 60.333 61.300 0.061 0.000 1.268 70 I CB 0.839 38.868 38.000 0.048 0.000 1.507 70 I HN 0.284 nan 8.210 nan 0.000 0.552 71 L N 0.134 121.396 121.223 0.065 0.000 3.028 71 L HA 0.281 4.621 4.340 0.000 0.000 0.244 71 L C -0.250 176.648 176.870 0.047 0.000 0.986 71 L CA -0.403 54.466 54.840 0.049 0.000 1.031 71 L CB 1.662 43.751 42.059 0.051 0.000 1.502 71 L HN 0.586 nan 8.230 nan 0.000 0.414 72 V N 1.210 121.137 119.914 0.023 0.000 3.930 72 V HA 0.526 4.646 4.120 0.000 0.000 0.279 72 V C 1.141 177.231 176.094 -0.006 0.000 1.009 72 V CA 1.069 63.374 62.300 0.008 0.000 1.018 72 V CB 0.917 32.734 31.823 -0.010 0.000 1.220 72 V HN 1.171 nan 8.190 nan 0.000 0.448 73 S N -2.270 113.397 115.700 -0.056 0.000 7.331 73 S HA 0.066 4.536 4.470 0.000 0.000 0.044 73 S C -0.334 174.095 174.600 -0.285 0.000 1.512 73 S CA -0.081 58.022 58.200 -0.161 0.000 0.983 73 S CB -0.340 62.799 63.200 -0.101 0.000 0.974 73 S HN 0.820 nan 8.310 nan 0.000 0.540 74 K N 0.683 120.934 120.400 -0.249 0.000 7.055 74 K HA -0.106 4.215 4.320 0.000 0.000 0.623 74 K C -1.912 174.375 176.600 -0.521 0.000 2.571 74 K CA 0.955 57.124 56.287 -0.197 0.000 1.982 74 K CB -1.086 31.348 32.500 -0.109 0.000 2.344 74 K HN 0.455 nan 8.250 nan 0.000 0.202 75 F N 2.236 122.229 119.950 0.071 0.000 2.564 75 F HA 0.224 4.751 4.527 0.000 0.000 0.361 75 F C 0.572 176.399 175.800 0.046 0.000 1.161 75 F CA -0.711 57.319 58.000 0.051 0.000 1.198 75 F CB 1.170 40.200 39.000 0.050 0.000 1.424 75 F HN 0.204 nan 8.300 nan 0.000 0.517 76 K N 1.941 122.397 120.400 0.093 0.000 3.000 76 K HA 0.347 4.667 4.320 0.000 0.000 0.265 76 K C 0.567 177.213 176.600 0.076 0.000 1.260 76 K CA -0.308 56.022 56.287 0.073 0.000 1.209 76 K CB 0.011 32.523 32.500 0.021 0.000 1.484 76 K HN 0.523 nan 8.250 nan 0.000 0.283 77 A N 2.143 125.033 122.820 0.116 0.000 2.524 77 A HA 0.057 4.377 4.320 0.000 0.000 0.250 77 A C 0.202 177.821 177.584 0.057 0.000 1.078 77 A CA 0.332 52.421 52.037 0.086 0.000 0.761 77 A CB 0.232 19.285 19.000 0.089 0.000 1.012 77 A HN 0.271 nan 8.150 nan 0.000 0.500 78 K N 2.567 122.990 120.400 0.039 0.000 2.477 78 K HA 0.712 5.032 4.320 0.000 0.000 0.255 78 K C -0.853 175.762 176.600 0.025 0.000 0.952 78 K CA -0.420 55.884 56.287 0.027 0.000 0.826 78 K CB 1.964 34.474 32.500 0.015 0.000 1.331 78 K HN 0.444 nan 8.250 nan 0.000 0.437 79 V N 0.610 120.539 119.914 0.025 0.000 5.713 79 V HA 0.371 4.491 4.120 0.000 0.000 0.090 79 V C -1.252 174.864 176.094 0.035 0.000 0.847 79 V CA -0.273 62.044 62.300 0.029 0.000 1.307 79 V CB 0.594 32.436 31.823 0.031 0.000 2.300 79 V HN 0.794 nan 8.190 nan 0.000 0.453 80 Q N -0.731 119.098 119.800 0.049 0.000 3.155 80 Q HA 0.245 4.585 4.340 0.000 0.000 0.186 80 Q C -1.769 174.278 176.000 0.078 0.000 0.949 80 Q CA -0.428 55.417 55.803 0.071 0.000 1.252 80 Q CB -0.520 28.252 28.738 0.056 0.000 1.715 80 Q HN 0.451 nan 8.270 nan 0.000 0.608 81 Y N 3.157 123.463 120.300 0.010 0.000 2.523 81 Y HA -0.006 4.544 4.550 0.000 0.000 0.415 81 Y C 0.411 176.318 175.900 0.013 0.000 1.141 81 Y CA 1.945 60.052 58.100 0.011 0.000 1.596 81 Y CB 0.204 38.670 38.460 0.009 0.000 1.095 81 Y HN 0.522 nan 8.280 nan 0.000 0.465 82 R N 3.782 124.337 120.500 0.092 0.000 3.270 82 R HA 0.195 4.535 4.340 0.000 0.000 0.299 82 R C -1.516 174.800 176.300 0.028 0.000 1.188 82 R CA -0.428 55.709 56.100 0.063 0.000 1.090 82 R CB 0.538 30.877 30.300 0.066 0.000 1.329 82 R HN 0.765 nan 8.270 nan 0.000 0.381 83 R N 2.205 122.717 120.500 0.019 0.000 2.873 83 R HA 0.571 4.911 4.340 0.000 0.000 0.264 83 R C -0.446 175.876 176.300 0.038 0.000 1.026 83 R CA -1.161 54.948 56.100 0.016 0.000 1.002 83 R CB 1.510 31.805 30.300 -0.008 0.000 1.174 83 R HN 0.225 nan 8.270 nan 0.000 0.488 84 K N 0.885 121.318 120.400 0.055 0.000 3.446 84 K HA 0.089 4.409 4.320 0.000 0.000 0.168 84 K C 0.160 176.831 176.600 0.117 0.000 1.108 84 K CA -0.043 56.294 56.287 0.082 0.000 0.738 84 K CB 0.406 32.964 32.500 0.095 0.000 0.912 84 K HN 0.549 nan 8.250 nan 0.000 0.541 85 K N -0.025 120.429 120.400 0.089 0.000 2.362 85 K HA -0.005 4.315 4.320 0.000 0.000 0.200 85 K C 0.839 177.520 176.600 0.135 0.000 1.046 85 K CA 1.128 57.477 56.287 0.103 0.000 0.952 85 K CB 0.007 32.540 32.500 0.056 0.000 0.753 85 K HN 0.436 nan 8.250 nan 0.000 0.466 86 G N 1.769 110.627 108.800 0.098 0.000 2.899 86 G HA2 -0.134 3.826 3.960 0.000 0.000 0.258 86 G HA3 -0.134 3.826 3.960 0.000 0.000 0.258 86 G C -0.792 174.117 174.900 0.016 0.000 0.765 86 G CA 0.261 45.386 45.100 0.041 0.000 2.018 86 G HN 0.392 nan 8.290 nan 0.000 0.587 87 H N -0.339 118.823 119.070 0.154 0.000 3.235 87 H HA 0.241 4.797 4.556 0.000 0.000 0.324 87 H C -0.833 174.764 175.328 0.449 0.000 1.059 87 H CA -0.669 55.521 56.048 0.237 0.000 1.497 87 H CB 1.436 31.287 29.762 0.148 0.000 1.986 87 H HN 0.473 nan 8.280 nan 0.000 0.444 88 R N 3.264 124.000 120.500 0.393 0.000 2.360 88 R HA 0.325 4.665 4.340 0.000 0.000 0.318 88 R C -1.120 175.402 176.300 0.371 0.000 0.950 88 R CA -0.732 55.562 56.100 0.324 0.000 0.837 88 R CB 1.356 31.746 30.300 0.149 0.000 1.165 88 R HN 0.359 nan 8.270 nan 0.000 0.458 89 Q N 5.983 126.063 119.800 0.467 0.000 2.340 89 Q HA 0.341 4.681 4.340 0.000 0.000 0.259 89 Q C -2.059 174.092 176.000 0.251 0.000 0.964 89 Q CA -2.006 54.042 55.803 0.410 0.000 0.900 89 Q CB 1.884 30.978 28.738 0.593 0.000 1.228 89 Q HN 0.422 nan 8.270 nan 0.000 0.449 90 P HA 0.027 nan 4.420 nan 0.000 0.233 90 P C -0.967 176.458 177.300 0.208 0.000 1.157 90 P CA -0.030 63.158 63.100 0.147 0.000 0.876 90 P CB 0.569 32.322 31.700 0.089 0.000 0.947 91 Y N 1.129 121.468 120.300 0.066 0.000 2.543 91 Y HA -0.219 4.331 4.550 0.000 0.000 0.026 91 Y C 0.609 176.530 175.900 0.036 0.000 1.737 91 Y CA 0.528 58.660 58.100 0.053 0.000 1.393 91 Y CB -1.481 37.013 38.460 0.057 0.000 2.040 91 Y HN 0.097 nan 8.280 nan 0.000 0.260 92 T N 2.667 117.039 114.554 -0.302 0.000 2.906 92 T HA 0.355 4.705 4.350 0.000 0.000 0.320 92 T C -0.077 174.676 174.700 0.089 0.000 1.088 92 T CA 0.249 62.282 62.100 -0.111 0.000 1.120 92 T CB 1.735 70.479 68.868 -0.206 0.000 1.000 92 T HN 0.624 nan 8.240 nan 0.000 0.550 93 E N 0.707 120.943 120.200 0.059 0.000 2.416 93 E HA 0.637 4.987 4.350 0.000 0.000 0.273 93 E C -1.693 174.929 176.600 0.036 0.000 0.935 93 E CA -1.031 55.412 56.400 0.072 0.000 0.784 93 E CB 1.923 31.661 29.700 0.062 0.000 1.301 93 E HN 0.669 nan 8.360 nan 0.000 0.454 94 L N 3.908 125.144 121.223 0.022 0.000 2.611 94 L HA 0.256 4.596 4.340 0.000 0.000 0.263 94 L C -1.281 175.582 176.870 -0.011 0.000 0.969 94 L CA -0.620 54.219 54.840 -0.001 0.000 0.894 94 L CB 1.502 43.541 42.059 -0.032 0.000 1.229 94 L HN 0.495 nan 8.230 nan 0.000 0.416 95 L N 5.394 126.630 121.223 0.022 0.000 2.399 95 L HA 0.381 4.721 4.340 0.000 0.000 0.257 95 L C 0.190 177.099 176.870 0.064 0.000 1.236 95 L CA 0.468 55.322 54.840 0.023 0.000 1.144 95 L CB -0.037 42.040 42.059 0.030 0.000 1.379 95 L HN 0.411 nan 8.230 nan 0.000 0.414 96 I N 2.623 123.201 120.570 0.013 0.000 3.269 96 I HA 0.109 4.279 4.170 0.000 0.000 0.287 96 I C 0.503 176.646 176.117 0.044 0.000 1.152 96 I CA -0.209 61.115 61.300 0.040 0.000 1.263 96 I CB 0.651 38.613 38.000 -0.064 0.000 1.439 96 I HN 0.444 nan 8.210 nan 0.000 0.637 97 K N 2.466 122.903 120.400 0.061 0.000 3.446 97 K HA 0.081 4.401 4.320 0.000 0.000 0.168 97 K C -0.495 176.125 176.600 0.033 0.000 1.108 97 K CA -0.350 55.956 56.287 0.032 0.000 0.738 97 K CB -0.088 32.431 32.500 0.032 0.000 0.912 97 K HN 0.477 nan 8.250 nan 0.000 0.541 98 E N 1.366 121.579 120.200 0.023 0.000 2.533 98 E HA -0.111 4.239 4.350 0.000 0.000 0.269 98 E C 0.200 176.810 176.600 0.016 0.000 1.234 98 E CA 0.437 56.850 56.400 0.022 0.000 1.086 98 E CB 0.453 30.157 29.700 0.008 0.000 1.016 98 E HN 0.231 nan 8.360 nan 0.000 0.479 99 I N -0.952 119.628 120.570 0.016 0.000 3.489 99 I HA 0.059 4.229 4.170 0.000 0.000 0.273 99 I C 1.022 177.148 176.117 0.013 0.000 0.979 99 I CA 0.070 61.378 61.300 0.013 0.000 2.160 99 I CB -0.788 37.220 38.000 0.014 0.000 1.637 99 I HN 0.623 nan 8.210 nan 0.000 0.449 100 R N 1.646 122.156 120.500 0.015 0.000 2.543 100 R HA 0.629 4.969 4.340 0.000 0.000 0.268 100 R C -0.058 176.253 176.300 0.018 0.000 1.067 100 R CA -0.234 55.876 56.100 0.017 0.000 1.142 100 R CB 1.060 31.370 30.300 0.016 0.000 1.110 100 R HN 0.244 nan 8.270 nan 0.000 0.549 101 G N 0.000 108.812 108.800 0.021 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.114 45.100 0.023 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925