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 2ane_1_E DATA FIRST_RESID 8 DATA SEQUENCE RIEIPVLPLR DVVVYPHMVI PLFVGREKSI RCLEAAMDHD KKIMLVAQKE DATA SEQUENCE ASTDEPGVND LFTVGTVASI LQMLKLPDGT VKVLVEGLQR ARISALSDNG DATA SEQUENCE EHFSAKAEYL 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.334 176.300 0.057 0.000 0.893 8 R CA 0.000 56.134 56.100 0.057 0.000 0.921 8 R CB 0.000 30.323 30.300 0.039 0.000 0.687 9 I N -1.593 118.994 120.570 0.029 0.000 3.145 9 I HA 0.616 4.786 4.170 0.000 0.000 0.313 9 I C -0.839 175.297 176.117 0.031 0.000 1.122 9 I CA -1.061 60.269 61.300 0.050 0.000 0.987 9 I CB 2.290 40.338 38.000 0.080 0.000 1.236 9 I HN 0.673 nan 8.210 nan 0.000 0.453 10 E N 2.668 122.908 120.200 0.067 0.000 2.175 10 E HA 0.714 5.064 4.350 0.000 0.000 0.278 10 E C -1.566 175.089 176.600 0.091 0.000 0.969 10 E CA -0.686 55.754 56.400 0.066 0.000 0.796 10 E CB 2.116 31.858 29.700 0.070 0.000 1.104 10 E HN 0.676 nan 8.360 nan 0.000 0.395 11 I N 4.505 125.119 120.570 0.072 0.000 2.841 11 I HA 0.412 4.582 4.170 0.000 0.000 0.298 11 I C -2.737 173.434 176.117 0.090 0.000 1.304 11 I CA -2.815 58.527 61.300 0.071 0.000 1.019 11 I CB 2.507 40.510 38.000 0.005 0.000 1.282 11 I HN 0.473 nan 8.210 nan 0.000 0.432 12 P HA 0.174 nan 4.420 nan 0.000 0.271 12 P C -1.303 176.043 177.300 0.078 0.000 1.218 12 P CA -0.173 62.985 63.100 0.096 0.000 0.780 12 P CB 0.792 32.424 31.700 -0.113 0.000 0.901 13 V N 4.283 124.293 119.914 0.161 0.000 2.409 13 V HA 0.291 4.411 4.120 0.000 0.000 0.291 13 V C -0.182 175.982 176.094 0.116 0.000 1.020 13 V CA -0.555 61.809 62.300 0.107 0.000 0.848 13 V CB 1.368 33.254 31.823 0.105 0.000 0.990 13 V HN 0.351 nan 8.190 nan 0.000 0.430 14 L N 9.352 130.589 121.223 0.023 0.000 2.280 14 L HA 0.677 5.017 4.340 0.000 0.000 0.287 14 L C -2.317 174.524 176.870 -0.048 0.000 1.023 14 L CA -1.632 53.215 54.840 0.012 0.000 0.819 14 L CB 1.737 43.784 42.059 -0.021 0.000 1.212 14 L HN 0.398 nan 8.230 nan 0.000 0.420 15 P HA 0.252 nan 4.420 nan 0.000 0.284 15 P C -1.336 175.907 177.300 -0.096 0.000 1.253 15 P CA -0.254 62.769 63.100 -0.130 0.000 0.800 15 P CB 1.321 32.913 31.700 -0.180 0.000 0.961 16 L N 3.575 124.722 121.223 -0.127 0.000 2.381 16 L HA 0.448 4.788 4.340 0.000 0.000 0.274 16 L C 1.731 178.528 176.870 -0.122 0.000 0.988 16 L CA -0.616 54.160 54.840 -0.106 0.000 0.824 16 L CB 2.793 44.785 42.059 -0.112 0.000 1.263 16 L HN 0.418 nan 8.230 nan 0.000 0.410 17 R N 0.994 121.447 120.500 -0.080 0.000 2.103 17 R HA 0.001 4.341 4.340 0.000 0.000 0.212 17 R C 0.721 176.985 176.300 -0.060 0.000 1.107 17 R CA 0.649 56.706 56.100 -0.072 0.000 1.025 17 R CB 0.422 30.701 30.300 -0.035 0.000 0.929 17 R HN 0.679 nan 8.270 nan 0.000 0.456 18 D N 0.616 120.995 120.400 -0.035 0.000 2.277 18 D HA -0.021 4.619 4.640 0.000 0.000 0.208 18 D C 0.751 177.035 176.300 -0.027 0.000 0.962 18 D CA 0.780 54.768 54.000 -0.021 0.000 0.865 18 D CB 0.441 41.244 40.800 0.004 0.000 0.939 18 D HN 0.165 nan 8.370 nan 0.000 0.510 19 V N -2.795 117.091 119.914 -0.046 0.000 3.160 19 V HA 0.677 4.797 4.120 0.000 0.000 0.310 19 V C -0.565 175.472 176.094 -0.096 0.000 1.181 19 V CA -1.066 61.207 62.300 -0.045 0.000 1.047 19 V CB 2.694 34.504 31.823 -0.021 0.000 1.068 19 V HN -0.283 nan 8.190 nan 0.000 0.441 20 V N 1.696 121.555 119.914 -0.092 0.000 2.443 20 V HA 0.503 4.623 4.120 0.000 0.000 0.293 20 V C -0.292 175.680 176.094 -0.203 0.000 1.021 20 V CA -0.464 61.711 62.300 -0.209 0.000 0.848 20 V CB 1.635 33.321 31.823 -0.228 0.000 0.998 20 V HN 0.780 nan 8.190 nan 0.000 0.424 21 V N 5.941 125.709 119.914 -0.244 0.000 2.407 21 V HA 0.463 4.583 4.120 0.000 0.000 0.278 21 V C -0.580 175.368 176.094 -0.243 0.000 1.037 21 V CA -0.497 61.718 62.300 -0.143 0.000 0.900 21 V CB 0.933 32.701 31.823 -0.092 0.000 0.983 21 V HN 0.705 nan 8.190 nan 0.000 0.459 22 Y N 4.766 125.060 120.300 -0.011 0.000 2.568 22 Y HA 0.498 5.048 4.550 0.000 0.000 0.327 22 Y C -2.063 173.825 175.900 -0.020 0.000 1.163 22 Y CA -2.621 55.474 58.100 -0.008 0.000 1.219 22 Y CB 1.245 39.712 38.460 0.012 0.000 1.308 22 Y HN 0.437 nan 8.280 nan 0.000 0.503 23 P HA 0.079 nan 4.420 nan 0.000 0.267 23 P C -0.734 176.526 177.300 -0.067 0.000 1.200 23 P CA 1.136 64.185 63.100 -0.084 0.000 0.772 23 P CB 0.238 31.827 31.700 -0.185 0.000 0.855 24 H N -2.203 116.904 119.070 0.062 0.000 4.089 24 H HA -0.170 4.386 4.556 0.000 0.000 0.142 24 H C 0.181 175.536 175.328 0.044 0.000 0.778 24 H CA 0.462 56.536 56.048 0.044 0.000 1.258 24 H CB -1.764 28.019 29.762 0.035 0.000 0.810 24 H HN 0.397 nan 8.280 nan 0.000 0.487 25 M N 1.471 121.158 119.600 0.144 0.000 2.242 25 M HA 0.342 4.823 4.480 0.000 0.000 0.344 25 M C -0.098 176.243 176.300 0.069 0.000 1.140 25 M CA 0.108 55.471 55.300 0.105 0.000 1.160 25 M CB 1.344 34.008 32.600 0.107 0.000 1.491 25 M HN -0.037 nan 8.290 nan 0.000 0.459 26 V N 4.921 124.869 119.914 0.056 0.000 2.444 26 V HA 0.580 4.700 4.120 0.000 0.000 0.294 26 V C -0.568 175.546 176.094 0.034 0.000 1.022 26 V CA -0.474 61.850 62.300 0.040 0.000 0.850 26 V CB 1.726 33.572 31.823 0.038 0.000 0.992 26 V HN 0.684 nan 8.190 nan 0.000 0.426 27 I N 6.664 127.250 120.570 0.027 0.000 2.656 27 I HA 0.439 4.609 4.170 0.000 0.000 0.292 27 I C -2.769 173.363 176.117 0.025 0.000 1.144 27 I CA -1.880 59.436 61.300 0.026 0.000 1.038 27 I CB 3.326 41.341 38.000 0.025 0.000 1.244 27 I HN 0.428 nan 8.210 nan 0.000 0.420 28 P HA 0.380 nan 4.420 nan 0.000 0.282 28 P C -1.108 176.223 177.300 0.051 0.000 1.274 28 P CA -0.114 63.008 63.100 0.037 0.000 0.770 28 P CB 0.522 32.243 31.700 0.036 0.000 0.867 29 L N 3.481 124.737 121.223 0.056 0.000 2.330 29 L HA 0.546 4.886 4.340 0.000 0.000 0.271 29 L C -0.086 176.865 176.870 0.135 0.000 1.013 29 L CA -0.991 53.893 54.840 0.073 0.000 0.816 29 L CB 1.361 43.436 42.059 0.027 0.000 1.287 29 L HN 0.306 nan 8.230 nan 0.000 0.435 30 F N 2.507 122.452 119.950 -0.008 0.000 2.411 30 F HA 0.570 5.097 4.527 0.000 0.000 0.352 30 F C -0.672 175.125 175.800 -0.005 0.000 1.123 30 F CA -0.681 57.316 58.000 -0.005 0.000 1.044 30 F CB 1.286 40.283 39.000 -0.004 0.000 1.135 30 F HN 0.020 nan 8.300 nan 0.000 0.461 31 V N 6.669 126.202 119.914 -0.635 0.000 2.340 31 V HA 0.309 4.429 4.120 0.000 0.000 0.277 31 V C 0.562 176.231 176.094 -0.708 0.000 1.017 31 V CA -0.159 61.824 62.300 -0.527 0.000 0.820 31 V CB 0.975 32.655 31.823 -0.240 0.000 1.028 31 V HN 1.024 nan 8.190 nan 0.000 0.436 32 G N 4.127 112.454 108.800 -0.789 0.000 2.986 32 G HA2 0.090 4.050 3.960 0.000 0.000 0.213 32 G HA3 0.090 4.050 3.960 0.000 0.000 0.213 32 G C 0.628 175.401 174.900 -0.212 0.000 1.156 32 G CA -0.314 44.474 45.100 -0.520 0.000 0.763 32 G HN 0.514 nan 8.290 nan 0.000 0.547 33 R N 0.848 121.249 120.500 -0.165 0.000 2.297 33 R HA 0.305 4.645 4.340 0.000 0.000 0.308 33 R C 0.701 176.961 176.300 -0.066 0.000 1.029 33 R CA -0.272 55.781 56.100 -0.078 0.000 0.929 33 R CB 1.328 31.604 30.300 -0.041 0.000 1.046 33 R HN 0.276 nan 8.270 nan 0.000 0.461 34 E N 2.407 122.581 120.200 -0.043 0.000 2.065 34 E HA -0.333 4.017 4.350 0.000 0.000 0.201 34 E C 1.532 178.117 176.600 -0.026 0.000 1.016 34 E CA 1.561 57.940 56.400 -0.034 0.000 0.818 34 E CB -0.009 29.677 29.700 -0.023 0.000 0.749 34 E HN 0.481 nan 8.360 nan 0.000 0.453 35 K N 0.770 121.160 120.400 -0.017 0.000 2.103 35 K HA -0.138 4.182 4.320 0.000 0.000 0.207 35 K C 2.267 178.875 176.600 0.012 0.000 1.048 35 K CA 1.523 57.807 56.287 -0.006 0.000 0.930 35 K CB 0.027 32.516 32.500 -0.018 0.000 0.716 35 K HN -0.057 nan 8.250 nan 0.000 0.444 36 S N 0.864 116.564 115.700 0.001 0.000 2.387 36 S HA -0.041 4.429 4.470 0.000 0.000 0.226 36 S C 1.798 176.371 174.600 -0.045 0.000 1.026 36 S CA 0.859 59.056 58.200 -0.006 0.000 0.972 36 S CB -0.118 63.066 63.200 -0.026 0.000 0.814 36 S HN 0.256 nan 8.310 nan 0.000 0.477 37 I N 1.995 122.530 120.570 -0.058 0.000 2.163 37 I HA -0.165 4.005 4.170 0.000 0.000 0.243 37 I C 2.360 178.444 176.117 -0.055 0.000 1.085 37 I CA 1.459 62.721 61.300 -0.063 0.000 1.347 37 I CB -1.187 36.778 38.000 -0.058 0.000 1.044 37 I HN 0.288 nan 8.210 nan 0.000 0.408 38 R N 0.018 120.498 120.500 -0.033 0.000 2.105 38 R HA -0.196 4.144 4.340 0.000 0.000 0.239 38 R C 2.533 178.762 176.300 -0.119 0.000 1.135 38 R CA 1.569 57.656 56.100 -0.023 0.000 0.967 38 R CB -0.798 29.532 30.300 0.051 0.000 0.861 38 R HN 0.429 nan 8.270 nan 0.000 0.442 39 C N 0.749 119.964 119.300 -0.142 0.000 2.413 39 C HA -0.099 4.361 4.460 0.000 0.000 0.276 39 C C 2.442 177.275 174.990 -0.262 0.000 1.236 39 C CA 0.640 59.458 59.018 -0.333 0.000 1.735 39 C CB -0.896 26.776 27.740 -0.112 0.000 2.031 39 C HN 0.369 nan 8.230 nan 0.000 0.474 40 L N 1.115 122.255 121.223 -0.138 0.000 2.012 40 L HA -0.115 4.225 4.340 0.000 0.000 0.210 40 L C 2.514 179.332 176.870 -0.088 0.000 1.073 40 L CA 2.059 56.841 54.840 -0.097 0.000 0.748 40 L CB -1.354 40.663 42.059 -0.070 0.000 0.891 40 L HN 0.467 nan 8.230 nan 0.000 0.431 41 E N -0.924 119.227 120.200 -0.081 0.000 2.085 41 E HA -0.242 4.108 4.350 0.000 0.000 0.194 41 E C 2.197 178.766 176.600 -0.052 0.000 0.994 41 E CA 1.218 57.587 56.400 -0.052 0.000 0.801 41 E CB -0.252 29.427 29.700 -0.035 0.000 0.743 41 E HN 0.530 nan 8.360 nan 0.000 0.453 42 A N 1.411 124.169 122.820 -0.105 0.000 1.933 42 A HA -0.085 4.235 4.320 0.000 0.000 0.218 42 A C 2.387 179.952 177.584 -0.031 0.000 1.175 42 A CA 1.589 53.580 52.037 -0.078 0.000 0.628 42 A CB -0.569 18.306 19.000 -0.208 0.000 0.814 42 A HN 0.293 nan 8.150 nan 0.000 0.444 43 A N -1.110 121.670 122.820 -0.067 0.000 1.969 43 A HA -0.065 4.255 4.320 0.000 0.000 0.218 43 A C 2.126 179.716 177.584 0.011 0.000 1.169 43 A CA 1.799 53.825 52.037 -0.018 0.000 0.635 43 A CB -0.422 18.548 19.000 -0.050 0.000 0.810 43 A HN 0.415 nan 8.150 nan 0.000 0.445 44 M N 0.093 119.691 119.600 -0.003 0.000 2.132 44 M HA -0.089 4.392 4.480 0.000 0.000 0.263 44 M C 0.956 177.277 176.300 0.035 0.000 1.065 44 M CA 1.204 56.509 55.300 0.008 0.000 1.122 44 M CB -1.423 31.175 32.600 -0.004 0.000 1.365 44 M HN 0.291 nan 8.290 nan 0.000 0.411 45 D N -1.051 119.373 120.400 0.041 0.000 2.378 45 D HA -0.092 4.548 4.640 0.000 0.000 0.222 45 D C 1.421 177.783 176.300 0.103 0.000 0.980 45 D CA 0.743 54.774 54.000 0.051 0.000 0.907 45 D CB -0.081 40.738 40.800 0.031 0.000 0.899 45 D HN 0.577 nan 8.370 nan 0.000 0.527 46 H N -0.168 118.902 119.070 -0.000 0.000 4.634 46 H HA 0.031 4.587 4.556 0.000 0.000 0.143 46 H C -0.016 175.317 175.328 0.008 0.000 1.374 46 H CA -0.023 56.029 56.048 0.007 0.000 1.270 46 H CB 0.782 30.551 29.762 0.011 0.000 1.619 46 H HN -0.101 nan 8.280 nan 0.000 0.354 47 D N -0.479 119.889 120.400 -0.053 0.000 2.593 47 D HA 0.125 4.765 4.640 0.000 0.000 0.241 47 D C -0.028 176.218 176.300 -0.090 0.000 1.257 47 D CA -0.251 53.682 54.000 -0.112 0.000 0.828 47 D CB 0.511 41.143 40.800 -0.280 0.000 1.049 47 D HN 0.381 nan 8.370 nan 0.000 0.490 48 K N -0.361 120.014 120.400 -0.042 0.000 3.495 48 K HA -0.222 4.098 4.320 0.000 0.000 0.315 48 K C -0.147 176.424 176.600 -0.049 0.000 1.301 48 K CA 0.991 57.258 56.287 -0.033 0.000 0.985 48 K CB -1.397 31.090 32.500 -0.021 0.000 1.244 48 K HN 0.353 nan 8.250 nan 0.000 0.433 49 K N 0.287 120.637 120.400 -0.084 0.000 2.144 49 K HA 0.528 4.848 4.320 0.000 0.000 0.270 49 K C -0.151 176.420 176.600 -0.049 0.000 1.005 49 K CA -0.484 55.765 56.287 -0.063 0.000 0.932 49 K CB 1.312 33.769 32.500 -0.072 0.000 1.021 49 K HN 0.167 nan 8.250 nan 0.000 0.462 50 I N 2.062 122.611 120.570 -0.036 0.000 2.752 50 I HA 0.205 4.375 4.170 0.000 0.000 0.295 50 I C -1.512 174.581 176.117 -0.039 0.000 1.219 50 I CA -1.105 60.173 61.300 -0.037 0.000 1.030 50 I CB 2.112 40.087 38.000 -0.042 0.000 1.259 50 I HN 0.570 nan 8.210 nan 0.000 0.423 51 M N 8.126 127.703 119.600 -0.038 0.000 2.108 51 M HA 0.484 4.964 4.480 0.000 0.000 0.354 51 M C -1.843 174.423 176.300 -0.058 0.000 1.229 51 M CA 0.087 55.355 55.300 -0.053 0.000 1.081 51 M CB 0.677 33.246 32.600 -0.052 0.000 1.606 51 M HN 0.389 nan 8.290 nan 0.000 0.467 52 L N 6.167 127.344 121.223 -0.077 0.000 2.264 52 L HA 0.675 5.015 4.340 0.000 0.000 0.289 52 L C -0.932 175.861 176.870 -0.127 0.000 1.044 52 L CA -0.827 53.954 54.840 -0.097 0.000 0.807 52 L CB 1.078 43.074 42.059 -0.104 0.000 1.192 52 L HN 0.475 nan 8.230 nan 0.000 0.425 53 V N 2.111 121.939 119.914 -0.143 0.000 2.876 53 V HA 0.654 4.774 4.120 0.000 0.000 0.312 53 V C 0.259 176.201 176.094 -0.253 0.000 1.085 53 V CA -0.709 61.486 62.300 -0.175 0.000 0.945 53 V CB 1.982 33.726 31.823 -0.133 0.000 1.017 53 V HN 0.873 nan 8.190 nan 0.000 0.428 54 A N 3.222 125.801 122.820 -0.402 0.000 2.272 54 A HA 0.660 4.980 4.320 0.000 0.000 0.275 54 A C -0.222 177.057 177.584 -0.508 0.000 1.096 54 A CA -0.341 51.341 52.037 -0.592 0.000 0.822 54 A CB 0.496 18.866 19.000 -1.050 0.000 1.088 54 A HN 0.822 nan 8.150 nan 0.000 0.495 55 Q N 0.236 119.804 119.800 -0.387 0.000 2.274 55 Q HA 0.327 4.667 4.340 0.000 0.000 0.260 55 Q C -0.814 175.235 176.000 0.082 0.000 0.974 55 Q CA -0.609 55.126 55.803 -0.113 0.000 0.876 55 Q CB 1.873 30.561 28.738 -0.083 0.000 1.297 55 Q HN 0.650 nan 8.270 nan 0.000 0.446 56 K N 1.397 121.976 120.400 0.298 0.000 2.202 56 K HA 0.068 4.388 4.320 0.000 0.000 0.264 56 K C 0.180 176.875 176.600 0.158 0.000 1.010 56 K CA -0.560 55.944 56.287 0.361 0.000 0.940 56 K CB 0.563 33.169 32.500 0.176 0.000 0.983 56 K HN 0.464 nan 8.250 nan 0.000 0.475 57 E N 1.361 121.643 120.200 0.136 0.000 2.492 57 E HA -0.145 4.205 4.350 0.000 0.000 0.266 57 E C -0.460 176.170 176.600 0.049 0.000 1.047 57 E CA 0.757 57.202 56.400 0.075 0.000 0.968 57 E CB 0.349 30.086 29.700 0.061 0.000 0.960 57 E HN 0.712 nan 8.360 nan 0.000 0.452 58 A N 2.925 125.767 122.820 0.036 0.000 2.251 58 A HA -0.164 4.156 4.320 0.000 0.000 0.283 58 A C -0.285 177.316 177.584 0.028 0.000 1.415 58 A CA 1.164 53.218 52.037 0.027 0.000 0.742 58 A CB -2.101 16.913 19.000 0.023 0.000 1.151 58 A HN 0.605 nan 8.150 nan 0.000 0.354 59 S N -0.253 115.463 115.700 0.027 0.000 2.548 59 S HA 0.865 5.335 4.470 0.000 0.000 0.286 59 S C 0.264 174.878 174.600 0.023 0.000 1.098 59 S CA -0.044 58.172 58.200 0.026 0.000 0.930 59 S CB 1.797 65.011 63.200 0.024 0.000 1.070 59 S HN 1.823 nan 8.310 nan 0.000 0.480 60 T N -1.132 113.438 114.554 0.028 0.000 3.018 60 T HA 0.348 4.698 4.350 0.000 0.000 0.338 60 T C -0.070 174.647 174.700 0.028 0.000 1.208 60 T CA 0.002 62.119 62.100 0.028 0.000 0.963 60 T CB -0.167 68.720 68.868 0.032 0.000 1.697 60 T HN 0.475 nan 8.240 nan 0.000 0.560 61 D N 0.089 120.508 120.400 0.032 0.000 2.369 61 D HA 0.168 4.808 4.640 0.000 0.000 0.211 61 D C 0.097 176.427 176.300 0.051 0.000 1.077 61 D CA 0.152 54.172 54.000 0.034 0.000 0.842 61 D CB 0.255 41.072 40.800 0.029 0.000 0.947 61 D HN 0.446 nan 8.370 nan 0.000 0.509 62 E N 1.885 122.120 120.200 0.059 0.000 3.588 62 E HA 0.186 4.536 4.350 0.000 0.000 0.213 62 E C -2.336 174.332 176.600 0.114 0.000 1.168 62 E CA -1.670 54.781 56.400 0.084 0.000 1.254 62 E CB 1.403 31.139 29.700 0.058 0.000 1.302 62 E HN 0.205 nan 8.360 nan 0.000 0.429 63 P HA 0.105 nan 4.420 nan 0.000 0.270 63 P C 0.356 177.802 177.300 0.244 0.000 1.223 63 P CA -0.055 63.115 63.100 0.117 0.000 0.785 63 P CB 1.264 32.971 31.700 0.011 0.000 0.923 64 G N -0.394 108.506 108.800 0.167 0.000 2.667 64 G HA2 0.405 4.365 3.960 0.000 0.000 0.310 64 G HA3 0.405 4.365 3.960 0.000 0.000 0.310 64 G C 1.048 176.060 174.900 0.186 0.000 1.259 64 G CA -0.433 44.805 45.100 0.231 0.000 1.019 64 G HN 0.349 nan 8.290 nan 0.000 0.496 65 V N -1.580 118.479 119.914 0.241 0.000 2.688 65 V HA -0.149 3.972 4.120 0.000 0.000 0.256 65 V C 1.632 177.742 176.094 0.026 0.000 1.084 65 V CA 1.848 64.225 62.300 0.128 0.000 1.103 65 V CB -0.524 31.394 31.823 0.159 0.000 0.688 65 V HN 0.569 nan 8.190 nan 0.000 0.480 66 N N 0.745 119.465 118.700 0.033 0.000 2.461 66 N HA -0.038 4.702 4.740 0.000 0.000 0.188 66 N C 0.812 176.323 175.510 0.003 0.000 1.134 66 N CA 1.080 54.136 53.050 0.010 0.000 0.878 66 N CB 0.010 38.505 38.487 0.013 0.000 0.972 66 N HN 0.618 nan 8.380 nan 0.000 0.456 67 D N 0.233 120.631 120.400 -0.003 0.000 2.350 67 D HA 0.067 4.707 4.640 0.000 0.000 0.213 67 D C 0.095 176.402 176.300 0.011 0.000 1.031 67 D CA 0.135 54.138 54.000 0.005 0.000 0.861 67 D CB 0.586 41.386 40.800 0.000 0.000 0.926 67 D HN 0.065 nan 8.370 nan 0.000 0.520 68 L N 0.842 122.044 121.223 -0.034 0.000 2.307 68 L HA 0.267 4.607 4.340 0.000 0.000 0.282 68 L C 0.270 177.228 176.870 0.148 0.000 1.051 68 L CA -0.676 54.155 54.840 -0.016 0.000 0.804 68 L CB 0.563 42.497 42.059 -0.207 0.000 1.197 68 L HN -0.226 nan 8.230 nan 0.000 0.431 69 F N 0.335 120.219 119.950 -0.110 0.000 2.480 69 F HA 0.189 4.717 4.527 0.000 0.000 0.319 69 F C 1.690 177.440 175.800 -0.082 0.000 1.230 69 F CA 0.023 57.974 58.000 -0.081 0.000 1.285 69 F CB 0.373 39.327 39.000 -0.077 0.000 1.208 69 F HN 0.631 nan 8.300 nan 0.000 0.579 70 T N -2.227 112.387 114.554 0.100 0.000 3.044 70 T HA 0.328 4.678 4.350 0.000 0.000 0.260 70 T C -0.142 174.576 174.700 0.028 0.000 1.019 70 T CA -0.094 62.025 62.100 0.031 0.000 0.921 70 T CB -0.330 68.532 68.868 -0.010 0.000 1.053 70 T HN 0.307 nan 8.240 nan 0.000 0.533 71 V N 0.722 120.678 119.914 0.070 0.000 2.540 71 V HA 0.869 4.989 4.120 0.000 0.000 0.302 71 V C -0.019 176.100 176.094 0.041 0.000 1.035 71 V CA 0.213 62.540 62.300 0.045 0.000 0.873 71 V CB 1.215 33.072 31.823 0.056 0.000 0.992 71 V HN 0.616 nan 8.190 nan 0.000 0.428 72 G N 3.916 112.705 108.800 -0.019 0.000 2.871 72 G HA2 0.568 4.528 3.960 0.000 0.000 0.282 72 G HA3 0.568 4.528 3.960 0.000 0.000 0.282 72 G C -0.902 173.948 174.900 -0.083 0.000 1.212 72 G CA -0.199 44.857 45.100 -0.074 0.000 0.812 72 G HN 0.675 nan 8.290 nan 0.000 0.547 73 T N 0.624 115.114 114.554 -0.107 0.000 2.809 73 T HA 0.528 4.878 4.350 0.000 0.000 0.284 73 T C -0.326 174.337 174.700 -0.061 0.000 0.992 73 T CA -0.211 61.842 62.100 -0.079 0.000 0.957 73 T CB 1.675 70.480 68.868 -0.105 0.000 0.942 73 T HN 0.402 nan 8.240 nan 0.000 0.439 74 V N 3.136 123.031 119.914 -0.031 0.000 2.555 74 V HA 0.674 4.794 4.120 0.000 0.000 0.286 74 V C 0.463 176.563 176.094 0.009 0.000 1.044 74 V CA -0.205 62.087 62.300 -0.012 0.000 1.026 74 V CB 0.715 32.561 31.823 0.039 0.000 0.981 74 V HN 1.091 nan 8.190 nan 0.000 0.480 75 A N 3.943 126.759 122.820 -0.008 0.000 2.479 75 A HA 0.825 5.145 4.320 0.000 0.000 0.296 75 A C -0.397 177.182 177.584 -0.009 0.000 1.121 75 A CA -0.571 51.460 52.037 -0.010 0.000 0.743 75 A CB 2.048 21.034 19.000 -0.023 0.000 1.323 75 A HN 0.685 nan 8.150 nan 0.000 0.415 76 S N 0.613 116.308 115.700 -0.008 0.000 2.489 76 S HA 0.572 5.042 4.470 0.000 0.000 0.291 76 S C -0.385 174.208 174.600 -0.011 0.000 1.151 76 S CA -0.581 57.612 58.200 -0.011 0.000 1.082 76 S CB 0.166 63.362 63.200 -0.008 0.000 1.019 76 S HN 0.465 nan 8.310 nan 0.000 0.492 77 I N 6.334 126.895 120.570 -0.015 0.000 2.322 77 I HA 0.132 4.302 4.170 0.000 0.000 0.292 77 I C 0.584 176.697 176.117 -0.006 0.000 1.060 77 I CA -0.148 61.145 61.300 -0.012 0.000 1.309 77 I CB 0.953 38.943 38.000 -0.016 0.000 1.415 77 I HN 0.662 nan 8.210 nan 0.000 0.492 78 L N 5.947 127.169 121.223 -0.001 0.000 2.102 78 L HA 0.052 4.392 4.340 0.000 0.000 0.202 78 L C 0.877 177.749 176.870 0.004 0.000 1.076 78 L CA 1.488 56.330 54.840 0.003 0.000 0.761 78 L CB -0.276 41.787 42.059 0.007 0.000 0.921 78 L HN 0.595 nan 8.230 nan 0.000 0.444 79 Q N -1.218 118.585 119.800 0.005 0.000 2.435 79 Q HA 0.551 4.891 4.340 0.000 0.000 0.282 79 Q C -1.305 174.698 176.000 0.006 0.000 1.020 79 Q CA -0.326 55.481 55.803 0.006 0.000 0.820 79 Q CB 3.103 31.847 28.738 0.010 0.000 1.436 79 Q HN 0.027 nan 8.270 nan 0.000 0.395 80 M N 2.490 122.093 119.600 0.005 0.000 2.324 80 M HA 0.589 5.069 4.480 0.000 0.000 0.288 80 M C -2.337 173.968 176.300 0.008 0.000 1.097 80 M CA -0.876 54.426 55.300 0.004 0.000 0.928 80 M CB 2.075 34.672 32.600 -0.005 0.000 1.648 80 M HN 0.679 nan 8.290 nan 0.000 0.460 81 L N 4.376 125.607 121.223 0.013 0.000 2.476 81 L HA 0.593 4.933 4.340 0.000 0.000 0.269 81 L C -1.585 175.298 176.870 0.021 0.000 0.965 81 L CA -0.304 54.547 54.840 0.018 0.000 0.845 81 L CB 1.909 43.984 42.059 0.026 0.000 1.259 81 L HN 0.599 nan 8.230 nan 0.000 0.403 82 K N 5.324 125.733 120.400 0.015 0.000 2.248 82 K HA 0.579 4.899 4.320 0.000 0.000 0.281 82 K C -0.618 175.998 176.600 0.027 0.000 1.054 82 K CA -0.122 56.174 56.287 0.015 0.000 0.903 82 K CB 0.917 33.420 32.500 0.005 0.000 1.077 82 K HN 0.494 nan 8.250 nan 0.000 0.474 83 L N 4.075 125.325 121.223 0.044 0.000 2.479 83 L HA 0.253 4.593 4.340 0.000 0.000 0.249 83 L C -1.153 175.740 176.870 0.038 0.000 1.178 83 L CA -1.921 52.949 54.840 0.050 0.000 0.811 83 L CB 0.308 42.414 42.059 0.079 0.000 1.187 83 L HN 0.447 nan 8.230 nan 0.000 0.480 84 P HA -0.154 nan 4.420 nan 0.000 0.221 84 P C 0.246 177.564 177.300 0.029 0.000 1.145 84 P CA 1.066 64.182 63.100 0.027 0.000 0.795 84 P CB 0.002 31.716 31.700 0.023 0.000 0.775 85 D N -2.437 117.988 120.400 0.041 0.000 2.358 85 D HA 0.142 4.782 4.640 0.000 0.000 0.224 85 D C 1.396 177.719 176.300 0.039 0.000 1.123 85 D CA 0.223 54.249 54.000 0.043 0.000 0.833 85 D CB -0.755 40.080 40.800 0.058 0.000 0.946 85 D HN 0.175 nan 8.370 nan 0.000 0.505 86 G N -0.516 108.302 108.800 0.030 0.000 2.267 86 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 86 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 86 G C 0.667 175.568 174.900 0.001 0.000 0.998 86 G CA 0.474 45.582 45.100 0.013 0.000 0.620 86 G HN 0.542 nan 8.290 nan 0.000 0.529 87 T N 0.261 114.831 114.554 0.028 0.000 2.795 87 T HA 0.467 4.817 4.350 0.000 0.000 0.314 87 T C 0.220 174.915 174.700 -0.009 0.000 1.069 87 T CA 0.731 62.832 62.100 0.001 0.000 1.071 87 T CB 1.347 70.329 68.868 0.190 0.000 0.988 87 T HN 0.655 nan 8.240 nan 0.000 0.543 88 V N 3.325 123.175 119.914 -0.107 0.000 2.709 88 V HA 0.439 4.559 4.120 0.000 0.000 0.308 88 V C -0.328 175.769 176.094 0.006 0.000 1.062 88 V CA -0.844 61.427 62.300 -0.047 0.000 0.901 88 V CB 2.191 33.966 31.823 -0.080 0.000 1.003 88 V HN 0.718 nan 8.190 nan 0.000 0.425 89 K N 2.740 123.183 120.400 0.071 0.000 2.265 89 K HA 0.728 5.048 4.320 0.000 0.000 0.267 89 K C -1.298 175.330 176.600 0.046 0.000 0.994 89 K CA -0.447 55.903 56.287 0.104 0.000 0.860 89 K CB 2.129 34.696 32.500 0.112 0.000 1.099 89 K HN 0.428 nan 8.250 nan 0.000 0.448 90 V N 5.234 125.169 119.914 0.036 0.000 2.656 90 V HA 0.430 4.551 4.120 0.000 0.000 0.307 90 V C -1.607 174.499 176.094 0.019 0.000 1.051 90 V CA -1.060 61.249 62.300 0.014 0.000 0.893 90 V CB 1.789 33.607 31.823 -0.009 0.000 0.999 90 V HN 0.596 nan 8.190 nan 0.000 0.426 91 L N 8.169 129.401 121.223 0.014 0.000 2.265 91 L HA 0.783 5.123 4.340 0.000 0.000 0.289 91 L C -0.394 176.480 176.870 0.008 0.000 1.033 91 L CA 0.046 54.895 54.840 0.015 0.000 0.814 91 L CB 1.504 43.573 42.059 0.016 0.000 1.203 91 L HN 0.681 nan 8.230 nan 0.000 0.423 92 V N 1.927 121.845 119.914 0.007 0.000 2.960 92 V HA 0.724 4.844 4.120 0.000 0.000 0.315 92 V C -0.783 175.316 176.094 0.007 0.000 1.087 92 V CA -0.705 61.596 62.300 0.001 0.000 0.982 92 V CB 1.863 33.681 31.823 -0.009 0.000 1.039 92 V HN 0.879 nan 8.190 nan 0.000 0.437 93 E N 2.060 122.264 120.200 0.005 0.000 2.218 93 E HA 0.620 4.970 4.350 0.000 0.000 0.263 93 E C 0.028 176.629 176.600 0.001 0.000 0.879 93 E CA -0.617 55.790 56.400 0.013 0.000 0.762 93 E CB 1.639 31.350 29.700 0.017 0.000 1.166 93 E HN 1.241 nan 8.360 nan 0.000 0.415 94 G N 3.864 112.665 108.800 0.002 0.000 2.406 94 G HA2 0.258 4.218 3.960 0.000 0.000 0.251 94 G HA3 0.258 4.218 3.960 0.000 0.000 0.251 94 G C 0.451 175.320 174.900 -0.051 0.000 1.271 94 G CA -0.215 44.874 45.100 -0.018 0.000 0.859 94 G HN 0.610 nan 8.290 nan 0.000 0.540 95 L N 0.763 121.960 121.223 -0.043 0.000 2.453 95 L HA 0.362 4.702 4.340 0.000 0.000 0.190 95 L C 1.127 177.950 176.870 -0.079 0.000 1.093 95 L CA 0.322 55.122 54.840 -0.067 0.000 0.834 95 L CB -0.031 42.022 42.059 -0.010 0.000 1.090 95 L HN 0.731 nan 8.230 nan 0.000 0.489 96 Q N -0.479 119.335 119.800 0.023 0.000 2.527 96 Q HA 0.361 4.701 4.340 0.000 0.000 0.280 96 Q C -1.303 174.757 176.000 0.101 0.000 0.977 96 Q CA -0.902 54.934 55.803 0.056 0.000 0.837 96 Q CB 1.577 30.364 28.738 0.082 0.000 1.454 96 Q HN -0.008 nan 8.270 nan 0.000 0.387 97 R N 0.442 120.990 120.500 0.080 0.000 2.734 97 R HA 0.633 4.973 4.340 0.000 0.000 0.266 97 R C -0.523 175.803 176.300 0.044 0.000 1.044 97 R CA 0.671 56.802 56.100 0.051 0.000 1.128 97 R CB 0.862 31.200 30.300 0.063 0.000 1.010 97 R HN 0.723 nan 8.270 nan 0.000 0.461 98 A N 1.891 124.688 122.820 -0.038 0.000 2.572 98 A HA 0.509 4.829 4.320 0.000 0.000 0.295 98 A C -0.955 176.584 177.584 -0.074 0.000 1.072 98 A CA -0.812 51.152 52.037 -0.122 0.000 0.691 98 A CB 1.837 20.652 19.000 -0.308 0.000 1.291 98 A HN 0.723 nan 8.150 nan 0.000 0.404 99 R N 1.343 121.803 120.500 -0.066 0.000 2.460 99 R HA 0.727 5.067 4.340 0.000 0.000 0.303 99 R C -0.855 175.414 176.300 -0.051 0.000 0.968 99 R CA -0.556 55.522 56.100 -0.036 0.000 0.889 99 R CB 0.765 31.055 30.300 -0.017 0.000 1.123 99 R HN 0.796 nan 8.270 nan 0.000 0.455 100 I N 0.742 121.291 120.570 -0.036 0.000 2.525 100 I HA 0.571 4.741 4.170 0.000 0.000 0.301 100 I C -0.475 175.631 176.117 -0.018 0.000 0.992 100 I CA -0.828 60.452 61.300 -0.033 0.000 1.162 100 I CB 2.128 40.111 38.000 -0.028 0.000 1.332 100 I HN 0.666 nan 8.210 nan 0.000 0.458 101 S N 3.169 118.861 115.700 -0.013 0.000 2.632 101 S HA 0.783 5.253 4.470 0.000 0.000 0.289 101 S C 0.156 174.758 174.600 0.003 0.000 1.115 101 S CA -0.334 57.863 58.200 -0.005 0.000 0.889 101 S CB 1.684 64.881 63.200 -0.006 0.000 1.116 101 S HN 2.153 nan 8.310 nan 0.000 0.486 102 A N 0.117 122.942 122.820 0.008 0.000 2.519 102 A HA -0.119 4.201 4.320 0.000 0.000 0.297 102 A C -0.063 177.537 177.584 0.028 0.000 1.472 102 A CA 0.407 52.453 52.037 0.015 0.000 0.739 102 A CB -2.354 16.654 19.000 0.012 0.000 1.096 102 A HN 1.655 nan 8.150 nan 0.000 0.414 103 L N 1.595 122.839 121.223 0.035 0.000 2.361 103 L HA 0.633 4.973 4.340 0.000 0.000 0.278 103 L C 0.555 177.481 176.870 0.093 0.000 1.113 103 L CA 1.131 56.009 54.840 0.064 0.000 0.849 103 L CB 0.775 42.863 42.059 0.049 0.000 1.155 103 L HN 1.203 nan 8.230 nan 0.000 0.452 104 S N 2.773 118.543 115.700 0.116 0.000 2.667 104 S HA 0.734 5.204 4.470 0.000 0.000 0.292 104 S C -1.108 173.542 174.600 0.084 0.000 1.126 104 S CA -0.864 57.388 58.200 0.085 0.000 0.881 104 S CB 1.957 65.170 63.200 0.022 0.000 1.132 104 S HN 0.645 nan 8.310 nan 0.000 0.492 105 D N 0.316 120.700 120.400 -0.027 0.000 2.386 105 D HA 0.249 4.889 4.640 0.000 0.000 0.247 105 D C 0.068 176.255 176.300 -0.190 0.000 1.336 105 D CA -0.468 53.410 54.000 -0.203 0.000 0.976 105 D CB 0.775 41.404 40.800 -0.285 0.000 1.257 105 D HN 0.655 nan 8.370 nan 0.000 0.570 106 N N 2.777 121.343 118.700 -0.222 0.000 2.449 106 N HA 0.048 4.789 4.740 0.000 0.000 0.191 106 N C 1.250 176.657 175.510 -0.173 0.000 1.161 106 N CA 0.686 53.631 53.050 -0.175 0.000 0.863 106 N CB 0.576 38.952 38.487 -0.186 0.000 0.980 106 N HN 0.600 nan 8.380 nan 0.000 0.458 107 G N 0.962 109.633 108.800 -0.215 0.000 2.317 107 G HA2 -0.327 3.633 3.960 0.000 0.000 0.227 107 G HA3 -0.327 3.633 3.960 0.000 0.000 0.227 107 G C 0.957 175.750 174.900 -0.179 0.000 1.042 107 G CA 0.391 45.384 45.100 -0.179 0.000 0.623 107 G HN 0.411 nan 8.290 nan 0.000 0.509 108 E N 0.802 120.887 120.200 -0.192 0.000 2.122 108 E HA 0.198 4.548 4.350 0.000 0.000 0.190 108 E C 0.942 177.497 176.600 -0.076 0.000 0.977 108 E CA 1.431 57.755 56.400 -0.126 0.000 0.820 108 E CB 0.049 29.690 29.700 -0.099 0.000 0.770 108 E HN 0.942 nan 8.360 nan 0.000 0.462 109 H N -3.712 115.248 119.070 -0.183 0.000 3.020 109 H HA 0.072 4.628 4.556 0.000 0.000 0.303 109 H C -1.078 174.116 175.328 -0.223 0.000 1.332 109 H CA -0.870 55.059 56.048 -0.198 0.000 1.282 109 H CB -0.734 28.991 29.762 -0.061 0.000 1.928 109 H HN -0.157 nan 8.280 nan 0.000 0.519 110 F N 1.398 121.436 119.950 0.147 0.000 2.553 110 F HA 0.346 4.873 4.527 0.000 0.000 0.356 110 F C 1.247 177.157 175.800 0.182 0.000 1.142 110 F CA 0.994 59.047 58.000 0.087 0.000 1.322 110 F CB 1.104 40.143 39.000 0.064 0.000 1.126 110 F HN 0.561 nan 8.300 nan 0.000 0.599 111 S N 1.039 116.895 115.700 0.259 0.000 2.579 111 S HA 0.909 5.379 4.470 0.000 0.000 0.272 111 S C -1.264 173.413 174.600 0.127 0.000 1.141 111 S CA -0.190 58.124 58.200 0.190 0.000 0.843 111 S CB 1.521 64.784 63.200 0.104 0.000 1.122 111 S HN 1.018 nan 8.310 nan 0.000 0.468 112 A N 2.752 125.626 122.820 0.090 0.000 2.599 112 A HA 0.801 5.121 4.320 0.000 0.000 0.290 112 A C -1.820 175.780 177.584 0.026 0.000 1.101 112 A CA -0.821 51.246 52.037 0.050 0.000 0.674 112 A CB 1.292 20.313 19.000 0.034 0.000 1.277 112 A HN 0.579 nan 8.150 nan 0.000 0.419 113 K N 0.350 120.756 120.400 0.010 0.000 2.159 113 K HA 0.754 5.074 4.320 0.000 0.000 0.266 113 K C -0.443 176.139 176.600 -0.030 0.000 0.975 113 K CA -0.124 56.161 56.287 -0.002 0.000 0.865 113 K CB 1.849 34.351 32.500 0.004 0.000 1.087 113 K HN 1.033 nan 8.250 nan 0.000 0.446 114 A N 2.698 125.479 122.820 -0.063 0.000 2.498 114 A HA 0.630 4.950 4.320 0.000 0.000 0.298 114 A C -1.331 176.162 177.584 -0.152 0.000 1.075 114 A CA -0.772 51.192 52.037 -0.121 0.000 0.714 114 A CB 1.207 20.094 19.000 -0.188 0.000 1.299 114 A HN 0.634 nan 8.150 nan 0.000 0.407 115 E N 0.576 120.691 120.200 -0.143 0.000 2.216 115 E HA 0.436 4.786 4.350 0.000 0.000 0.260 115 E C -1.694 174.847 176.600 -0.098 0.000 0.880 115 E CA -0.323 56.027 56.400 -0.085 0.000 0.765 115 E CB 1.252 30.946 29.700 -0.010 0.000 1.174 115 E HN 0.531 nan 8.360 nan 0.000 0.417 116 Y N 1.583 121.886 120.300 0.004 0.000 2.810 116 Y HA 0.098 4.648 4.550 0.000 0.000 0.332 116 Y C 1.206 177.109 175.900 0.005 0.000 1.243 116 Y CA 0.086 58.187 58.100 0.001 0.000 1.537 116 Y CB -0.073 38.385 38.460 -0.002 0.000 1.265 116 Y HN 0.455 nan 8.280 nan 0.000 0.572 117 L N 0.000 121.311 121.223 0.147 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.897 54.840 0.094 0.000 0.813 117 L CB 0.000 42.099 42.059 0.067 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502