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 3kzi_1_H DATA FIRST_RESID 2 DATA SEQUENCE ARRTWLGDIL RPLNSEYGKV APGWGTTPLM AVFMGLFLVF LLIILEIYNS DATA SEQUENCE TLILDGVNVS WKALG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 3 R N 0.956 121.454 120.500 -0.002 0.000 3.009 3 R HA 0.291 4.632 4.340 0.000 0.000 0.278 3 R C -0.973 175.331 176.300 0.007 0.000 1.515 3 R CA -0.427 55.676 56.100 0.004 0.000 1.055 3 R CB 0.727 31.031 30.300 0.006 0.000 1.345 3 R HN 0.863 nan 8.270 nan 0.000 0.421 4 R N 1.143 121.648 120.500 0.009 0.000 2.707 4 R HA 0.328 4.668 4.340 0.000 0.000 0.270 4 R C -0.082 176.235 176.300 0.028 0.000 1.083 4 R CA 0.430 56.536 56.100 0.010 0.000 1.182 4 R CB 1.197 31.501 30.300 0.008 0.000 1.084 4 R HN 0.715 nan 8.270 nan 0.000 0.528 5 T N -3.244 111.332 114.554 0.036 0.000 2.840 5 T HA 0.092 4.442 4.350 0.000 0.000 0.317 5 T C 0.230 174.997 174.700 0.111 0.000 1.401 5 T CA -0.990 61.161 62.100 0.085 0.000 1.028 5 T CB 0.741 69.661 68.868 0.086 0.000 1.317 5 T HN 0.814 nan 8.240 nan 0.000 0.495 6 W N 1.840 123.138 121.300 -0.004 0.000 2.274 6 W HA -0.212 4.448 4.660 0.000 0.000 0.333 6 W C 1.952 178.468 176.519 -0.004 0.000 1.290 6 W CA 2.206 59.549 57.345 -0.004 0.000 1.208 6 W CB -0.850 28.608 29.460 -0.003 0.000 1.155 6 W HN 0.688 nan 8.180 nan 0.000 0.462 7 L N 1.686 122.872 121.223 -0.062 0.000 2.051 7 L HA -0.113 4.228 4.340 0.000 0.000 0.214 7 L C 2.540 179.251 176.870 -0.265 0.000 1.076 7 L CA 2.860 57.482 54.840 -0.363 0.000 0.758 7 L CB -1.573 40.506 42.059 0.032 0.000 0.890 7 L HN 0.259 nan 8.230 nan 0.000 0.433 8 G N -1.366 107.369 108.800 -0.109 0.000 2.469 8 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 8 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 8 G C 1.260 176.089 174.900 -0.118 0.000 1.150 8 G CA 1.021 46.070 45.100 -0.085 0.000 0.763 8 G HN 0.443 nan 8.290 nan 0.000 0.561 9 D N 0.716 121.030 120.400 -0.143 0.000 2.091 9 D HA -0.056 4.584 4.640 0.000 0.000 0.199 9 D C 2.611 178.800 176.300 -0.185 0.000 0.980 9 D CA 0.488 54.407 54.000 -0.135 0.000 0.831 9 D CB -0.387 40.348 40.800 -0.109 0.000 0.987 9 D HN 0.393 nan 8.370 nan 0.000 0.460 10 I N 0.443 120.825 120.570 -0.314 0.000 2.315 10 I HA -0.249 3.921 4.170 0.000 0.000 0.251 10 I C 1.941 177.928 176.117 -0.217 0.000 1.125 10 I CA 0.943 62.049 61.300 -0.324 0.000 1.392 10 I CB -0.220 37.447 38.000 -0.555 0.000 1.065 10 I HN -0.023 nan 8.210 nan 0.000 0.424 11 L N -0.199 120.908 121.223 -0.192 0.000 2.554 11 L HA 0.080 4.420 4.340 0.000 0.000 0.225 11 L C 2.391 179.206 176.870 -0.092 0.000 1.104 11 L CA -0.094 54.669 54.840 -0.128 0.000 0.866 11 L CB -0.303 41.687 42.059 -0.116 0.000 1.047 11 L HN 0.090 nan 8.230 nan 0.000 0.468 12 R N 1.906 122.350 120.500 -0.093 0.000 2.119 12 R HA -0.168 4.172 4.340 0.000 0.000 0.246 12 R C -0.612 175.658 176.300 -0.050 0.000 1.146 12 R CA 2.193 58.254 56.100 -0.065 0.000 0.962 12 R CB -1.811 28.452 30.300 -0.061 0.000 0.863 12 R HN 0.226 nan 8.270 nan 0.000 0.442 13 P HA -0.162 nan 4.420 nan 0.000 0.212 13 P C 1.455 178.737 177.300 -0.031 0.000 1.180 13 P CA 1.447 64.524 63.100 -0.037 0.000 0.906 13 P CB -0.255 31.421 31.700 -0.041 0.000 0.782 14 L N -1.100 120.100 121.223 -0.038 0.000 2.171 14 L HA -0.182 4.159 4.340 0.000 0.000 0.216 14 L C 1.272 178.129 176.870 -0.022 0.000 1.084 14 L CA 1.418 56.239 54.840 -0.031 0.000 0.771 14 L CB -1.292 40.743 42.059 -0.039 0.000 0.890 14 L HN 0.133 nan 8.230 nan 0.000 0.437 15 N N -0.952 117.733 118.700 -0.026 0.000 2.626 15 N HA 0.182 4.922 4.740 0.000 0.000 0.249 15 N C 0.074 175.577 175.510 -0.012 0.000 1.021 15 N CA 0.423 53.461 53.050 -0.020 0.000 0.886 15 N CB 0.935 39.401 38.487 -0.036 0.000 1.149 15 N HN 0.113 nan 8.380 nan 0.000 0.517 16 S N 1.201 116.909 115.700 0.012 0.000 2.126 16 S HA 0.023 4.493 4.470 0.000 0.000 0.242 16 S C 0.376 175.014 174.600 0.062 0.000 0.898 16 S CA -0.426 57.789 58.200 0.026 0.000 1.395 16 S CB -0.451 62.753 63.200 0.007 0.000 0.966 16 S HN 0.361 nan 8.310 nan 0.000 0.435 17 E N 2.024 122.255 120.200 0.052 0.000 2.352 17 E HA 0.093 4.444 4.350 0.000 0.000 0.197 17 E C 0.631 177.288 176.600 0.095 0.000 1.224 17 E CA -0.233 56.197 56.400 0.051 0.000 1.118 17 E CB -0.342 29.371 29.700 0.022 0.000 1.198 17 E HN 0.518 nan 8.360 nan 0.000 0.454 18 Y N 1.565 121.853 120.300 -0.021 0.000 1.473 18 Y HA -0.349 4.201 4.550 0.000 0.000 0.116 18 Y C 2.224 178.111 175.900 -0.021 0.000 0.702 18 Y CA 2.146 60.233 58.100 -0.021 0.000 0.536 18 Y CB -1.088 37.361 38.460 -0.018 0.000 0.627 18 Y HN 0.144 nan 8.280 nan 0.000 0.739 19 G N 0.561 108.947 108.800 -0.690 0.000 2.653 19 G HA2 -0.023 3.938 3.960 0.000 0.000 0.212 19 G HA3 -0.023 3.938 3.960 0.000 0.000 0.212 19 G C 0.657 175.399 174.900 -0.263 0.000 1.138 19 G CA 0.649 45.363 45.100 -0.642 0.000 0.782 19 G HN 0.756 nan 8.290 nan 0.000 0.535 20 K N 0.490 120.804 120.400 -0.144 0.000 2.405 20 K HA 0.442 4.762 4.320 0.000 0.000 0.276 20 K C 0.195 176.749 176.600 -0.077 0.000 1.099 20 K CA 0.549 56.786 56.287 -0.083 0.000 1.120 20 K CB -0.455 32.020 32.500 -0.040 0.000 0.877 20 K HN 1.037 nan 8.250 nan 0.000 0.472 21 V N -0.801 119.067 119.914 -0.077 0.000 2.960 21 V HA 0.924 5.045 4.120 0.000 0.000 0.315 21 V C 0.271 176.336 176.094 -0.049 0.000 1.087 21 V CA -0.651 61.608 62.300 -0.068 0.000 0.982 21 V CB 1.678 33.451 31.823 -0.083 0.000 1.039 21 V HN 1.218 nan 8.190 nan 0.000 0.437 22 A N 4.050 126.844 122.820 -0.043 0.000 2.304 22 A HA 0.834 5.154 4.320 0.000 0.000 0.271 22 A C -2.048 175.521 177.584 -0.025 0.000 1.091 22 A CA -1.210 50.812 52.037 -0.026 0.000 0.812 22 A CB -0.197 18.791 19.000 -0.019 0.000 1.056 22 A HN 0.960 nan 8.150 nan 0.000 0.489 23 P HA 0.497 nan 4.420 nan 0.000 0.288 23 P C 0.643 177.963 177.300 0.033 0.000 1.267 23 P CA 0.950 64.053 63.100 0.005 0.000 0.815 23 P CB 1.237 32.944 31.700 0.013 0.000 0.989 24 G N 2.428 111.252 108.800 0.040 0.000 2.574 24 G HA2 -0.291 3.669 3.960 0.000 0.000 0.286 24 G HA3 -0.291 3.669 3.960 0.000 0.000 0.286 24 G C -0.245 174.700 174.900 0.077 0.000 1.212 24 G CA 0.179 45.350 45.100 0.119 0.000 0.979 24 G HN 0.498 nan 8.290 nan 0.000 0.557 25 W N 3.518 124.817 121.300 -0.001 0.000 3.447 25 W HA 0.472 5.132 4.660 0.001 0.000 0.348 25 W C 2.029 178.550 176.519 0.003 0.000 1.220 25 W CA 0.545 57.892 57.345 0.002 0.000 1.809 25 W CB -0.567 28.896 29.460 0.005 0.000 1.040 25 W HN 1.209 nan 8.180 nan 0.000 0.735 26 G N 1.360 110.230 108.800 0.117 0.000 2.896 26 G HA2 -0.458 3.502 3.960 0.000 0.000 0.656 26 G HA3 -0.458 3.502 3.960 0.000 0.000 0.656 26 G C 1.289 176.243 174.900 0.090 0.000 1.036 26 G CA 2.309 47.452 45.100 0.071 0.000 0.822 26 G HN 0.254 nan 8.290 nan 0.000 0.897 27 T N -0.766 113.820 114.554 0.054 0.000 3.148 27 T HA 0.166 4.516 4.350 0.000 0.000 0.253 27 T C 2.176 176.929 174.700 0.088 0.000 1.134 27 T CA 1.490 63.626 62.100 0.061 0.000 1.051 27 T CB -0.287 68.594 68.868 0.022 0.000 0.959 27 T HN 0.529 nan 8.240 nan 0.000 0.525 28 T N 3.395 118.009 114.554 0.101 0.000 2.527 28 T HA -0.177 4.174 4.350 0.000 0.000 0.258 28 T C -0.163 174.641 174.700 0.174 0.000 1.175 28 T CA 2.284 64.464 62.100 0.133 0.000 1.168 28 T CB -1.520 67.466 68.868 0.197 0.000 0.860 28 T HN 0.435 nan 8.240 nan 0.000 0.429 29 P HA -0.106 nan 4.420 nan 0.000 0.216 29 P C 1.804 179.191 177.300 0.145 0.000 1.153 29 P CA 1.169 64.365 63.100 0.161 0.000 0.858 29 P CB -0.239 31.537 31.700 0.126 0.000 0.789 30 L N -0.818 120.495 121.223 0.151 0.000 2.046 30 L HA -0.080 4.261 4.340 0.000 0.000 0.208 30 L C 2.763 179.813 176.870 0.300 0.000 1.077 30 L CA 1.761 56.722 54.840 0.201 0.000 0.747 30 L CB -1.355 40.818 42.059 0.189 0.000 0.896 30 L HN -0.130 nan 8.230 nan 0.000 0.432 31 M N -0.668 119.054 119.600 0.203 0.000 2.086 31 M HA -0.153 4.327 4.480 0.000 0.000 0.261 31 M C 2.034 178.465 176.300 0.218 0.000 1.067 31 M CA 2.006 57.413 55.300 0.179 0.000 1.116 31 M CB -0.278 32.366 32.600 0.074 0.000 1.348 31 M HN 0.339 nan 8.290 nan 0.000 0.407 32 A N -0.338 122.586 122.820 0.173 0.000 2.234 32 A HA -0.044 4.276 4.320 0.000 0.000 0.216 32 A C 1.824 179.494 177.584 0.144 0.000 1.167 32 A CA 1.454 53.582 52.037 0.151 0.000 0.698 32 A CB -0.754 18.329 19.000 0.138 0.000 0.779 32 A HN 0.480 nan 8.150 nan 0.000 0.475 33 V N -2.165 117.848 119.914 0.165 0.000 2.581 33 V HA -0.041 4.079 4.120 0.000 0.000 0.240 33 V C 2.032 178.156 176.094 0.050 0.000 1.054 33 V CA 1.128 63.467 62.300 0.064 0.000 1.076 33 V CB -0.873 30.930 31.823 -0.034 0.000 0.748 33 V HN 0.523 nan 8.190 nan 0.000 0.474 34 F N -0.241 119.738 119.950 0.049 0.000 2.171 34 F HA -0.177 4.351 4.527 0.001 0.000 0.300 34 F C 2.441 178.304 175.800 0.105 0.000 1.090 34 F CA 2.013 60.043 58.000 0.050 0.000 1.293 34 F CB -0.553 38.449 39.000 0.004 0.000 1.013 34 F HN 0.040 nan 8.300 nan 0.000 0.486 35 M N 0.080 119.863 119.600 0.305 0.000 2.082 35 M HA -0.169 4.312 4.480 0.000 0.000 0.258 35 M C 2.412 178.860 176.300 0.247 0.000 1.069 35 M CA 2.260 57.717 55.300 0.262 0.000 1.102 35 M CB -0.791 31.923 32.600 0.191 0.000 1.336 35 M HN 0.218 nan 8.290 nan 0.000 0.404 36 G N -0.173 108.730 108.800 0.171 0.000 2.443 36 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 36 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 36 G C 1.430 176.411 174.900 0.134 0.000 1.131 36 G CA 0.442 45.616 45.100 0.125 0.000 0.775 36 G HN 0.429 nan 8.290 nan 0.000 0.547 37 L N -0.851 120.461 121.223 0.148 0.000 2.072 37 L HA 0.063 4.404 4.340 0.000 0.000 0.205 37 L C 2.518 179.569 176.870 0.301 0.000 1.079 37 L CA 0.659 55.588 54.840 0.148 0.000 0.752 37 L CB -0.311 41.783 42.059 0.057 0.000 0.906 37 L HN 0.209 nan 8.230 nan 0.000 0.436 38 F N 0.551 120.609 119.950 0.181 0.000 2.102 38 F HA -0.261 4.266 4.527 0.000 0.000 0.298 38 F C 2.287 178.212 175.800 0.209 0.000 1.105 38 F CA 1.458 59.624 58.000 0.276 0.000 1.239 38 F CB -0.502 38.633 39.000 0.225 0.000 0.991 38 F HN -0.078 nan 8.300 nan 0.000 0.474 39 L N -0.574 120.746 121.223 0.161 0.000 2.043 39 L HA -0.240 4.101 4.340 0.000 0.000 0.212 39 L C 2.130 178.987 176.870 -0.022 0.000 1.075 39 L CA 1.572 56.404 54.840 -0.015 0.000 0.752 39 L CB -0.470 41.617 42.059 0.046 0.000 0.891 39 L HN 0.024 nan 8.230 nan 0.000 0.432 40 V N -0.507 119.448 119.914 0.068 0.000 2.453 40 V HA -0.264 3.856 4.120 0.000 0.000 0.247 40 V C 2.180 178.337 176.094 0.105 0.000 1.048 40 V CA 1.666 64.006 62.300 0.065 0.000 1.049 40 V CB -0.768 31.102 31.823 0.079 0.000 0.672 40 V HN 0.558 nan 8.190 nan 0.000 0.457 41 F N 1.110 121.058 119.950 -0.002 0.000 2.095 41 F HA -0.174 4.353 4.527 0.000 0.000 0.298 41 F C 1.972 177.737 175.800 -0.057 0.000 1.104 41 F CA 1.600 59.605 58.000 0.009 0.000 1.232 41 F CB -0.666 38.398 39.000 0.106 0.000 0.987 41 F HN 0.053 nan 8.300 nan 0.000 0.475 42 L N -0.155 120.757 121.223 -0.518 0.000 2.017 42 L HA -0.214 4.126 4.340 0.000 0.000 0.208 42 L C 2.589 179.266 176.870 -0.322 0.000 1.073 42 L CA 1.501 55.962 54.840 -0.633 0.000 0.745 42 L CB -1.084 40.609 42.059 -0.610 0.000 0.894 42 L HN 0.302 nan 8.230 nan 0.000 0.432 43 L N -0.039 121.069 121.223 -0.192 0.000 2.129 43 L HA -0.246 4.094 4.340 0.000 0.000 0.212 43 L C 2.275 179.101 176.870 -0.073 0.000 1.087 43 L CA 1.670 56.445 54.840 -0.108 0.000 0.757 43 L CB -0.213 41.809 42.059 -0.062 0.000 0.896 43 L HN 0.112 nan 8.230 nan 0.000 0.434 44 I N -0.372 120.166 120.570 -0.054 0.000 2.141 44 I HA -0.267 3.903 4.170 0.000 0.000 0.236 44 I C 2.423 178.525 176.117 -0.025 0.000 1.071 44 I CA 1.693 62.989 61.300 -0.006 0.000 1.345 44 I CB -0.425 37.616 38.000 0.069 0.000 1.066 44 I HN 0.361 nan 8.210 nan 0.000 0.406 45 I N -0.013 120.512 120.570 -0.075 0.000 2.423 45 I HA -0.264 3.906 4.170 0.000 0.000 0.254 45 I C 2.420 178.520 176.117 -0.029 0.000 1.151 45 I CA 1.458 62.719 61.300 -0.065 0.000 1.421 45 I CB -0.265 37.643 38.000 -0.154 0.000 1.079 45 I HN 0.218 nan 8.210 nan 0.000 0.431 46 L N 1.848 123.028 121.223 -0.073 0.000 1.973 46 L HA -0.125 4.216 4.340 0.000 0.000 0.208 46 L C 2.456 179.328 176.870 0.004 0.000 1.073 46 L CA 1.890 56.706 54.840 -0.040 0.000 0.746 46 L CB -1.148 40.856 42.059 -0.092 0.000 0.891 46 L HN 0.241 nan 8.230 nan 0.000 0.433 47 E N -0.388 119.802 120.200 -0.016 0.000 2.331 47 E HA -0.224 4.127 4.350 0.000 0.000 0.199 47 E C 2.201 178.811 176.600 0.018 0.000 1.008 47 E CA 1.312 57.711 56.400 -0.002 0.000 0.843 47 E CB -0.219 29.476 29.700 -0.010 0.000 0.761 47 E HN 0.615 nan 8.360 nan 0.000 0.507 48 I N -0.363 120.223 120.570 0.026 0.000 2.400 48 I HA -0.215 3.956 4.170 0.000 0.000 0.248 48 I C 2.108 178.253 176.117 0.046 0.000 1.109 48 I CA 0.575 61.886 61.300 0.019 0.000 1.425 48 I CB -0.052 37.945 38.000 -0.004 0.000 1.094 48 I HN 0.097 nan 8.210 nan 0.000 0.425 49 Y N 1.246 121.511 120.300 -0.059 0.000 2.242 49 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 49 Y C 2.096 177.956 175.900 -0.067 0.000 1.137 49 Y CA 1.300 59.358 58.100 -0.070 0.000 1.181 49 Y CB -0.532 37.881 38.460 -0.079 0.000 0.989 49 Y HN 0.196 nan 8.280 nan 0.000 0.527 50 N N -0.474 118.308 118.700 0.137 0.000 2.449 50 N HA -0.074 4.666 4.740 0.000 0.000 0.191 50 N C 0.218 175.747 175.510 0.033 0.000 1.161 50 N CA 0.741 53.818 53.050 0.045 0.000 0.863 50 N CB -0.063 38.422 38.487 -0.003 0.000 0.980 50 N HN 0.063 nan 8.380 nan 0.000 0.458 51 S N -0.914 114.810 115.700 0.040 0.000 3.533 51 S HA -0.146 4.324 4.470 0.000 0.000 0.347 51 S C 0.896 175.501 174.600 0.008 0.000 1.101 51 S CA 0.952 59.162 58.200 0.017 0.000 1.009 51 S CB -1.463 61.744 63.200 0.013 0.000 0.916 51 S HN 0.532 nan 8.310 nan 0.000 0.496 52 T N 0.163 114.721 114.554 0.007 0.000 3.044 52 T HA 0.243 4.593 4.350 0.000 0.000 0.255 52 T C 0.639 175.340 174.700 0.001 0.000 1.073 52 T CA 0.486 62.587 62.100 0.001 0.000 1.125 52 T CB 0.170 69.036 68.868 -0.003 0.000 0.908 52 T HN 0.501 nan 8.240 nan 0.000 0.480 53 L N 2.861 124.086 121.223 0.003 0.000 2.366 53 L HA 0.431 4.771 4.340 0.000 0.000 0.266 53 L C -1.232 175.639 176.870 0.002 0.000 1.010 53 L CA -0.850 53.992 54.840 0.003 0.000 0.879 53 L CB 0.401 42.463 42.059 0.005 0.000 1.228 53 L HN -0.037 nan 8.230 nan 0.000 0.439 54 I N 4.927 125.497 120.570 0.000 0.000 2.532 54 I HA 0.302 4.472 4.170 0.000 0.000 0.292 54 I C -0.074 176.042 176.117 -0.002 0.000 1.014 54 I CA -0.479 60.819 61.300 -0.002 0.000 1.340 54 I CB 1.348 39.347 38.000 -0.002 0.000 1.422 54 I HN 0.550 nan 8.210 nan 0.000 0.528 55 L N 4.101 125.321 121.223 -0.004 0.000 2.518 55 L HA 0.272 4.612 4.340 0.000 0.000 0.262 55 L C -0.648 176.220 176.870 -0.004 0.000 0.982 55 L CA -0.708 54.130 54.840 -0.002 0.000 0.873 55 L CB 1.639 43.697 42.059 -0.001 0.000 1.198 55 L HN 0.457 nan 8.230 nan 0.000 0.427 56 D N 2.089 122.488 120.400 -0.002 0.000 2.586 56 D HA 0.311 4.951 4.640 0.000 0.000 0.234 56 D C 1.060 177.358 176.300 -0.002 0.000 1.132 56 D CA 2.468 56.467 54.000 -0.002 0.000 0.860 56 D CB 0.826 41.626 40.800 -0.000 0.000 1.159 56 D HN 0.808 nan 8.370 nan 0.000 0.490 57 G N 1.546 110.344 108.800 -0.004 0.000 2.436 57 G HA2 -0.215 3.745 3.960 0.000 0.000 0.204 57 G HA3 -0.215 3.745 3.960 0.000 0.000 0.204 57 G C 0.076 174.970 174.900 -0.009 0.000 1.026 57 G CA -0.087 45.010 45.100 -0.004 0.000 0.658 57 G HN 0.642 nan 8.290 nan 0.000 0.499 58 V N 2.338 122.244 119.914 -0.013 0.000 2.318 58 V HA 0.691 4.811 4.120 0.000 0.000 0.271 58 V C -0.263 175.813 176.094 -0.030 0.000 1.030 58 V CA -0.223 62.062 62.300 -0.025 0.000 0.844 58 V CB 0.942 32.749 31.823 -0.027 0.000 1.015 58 V HN 0.487 nan 8.190 nan 0.000 0.460 59 N N 4.960 123.640 118.700 -0.033 0.000 2.621 59 N HA 0.265 5.005 4.740 0.000 0.000 0.237 59 N C -0.136 175.339 175.510 -0.059 0.000 0.997 59 N CA -0.667 52.364 53.050 -0.032 0.000 0.918 59 N CB 1.586 40.064 38.487 -0.014 0.000 1.122 59 N HN 0.460 nan 8.380 nan 0.000 0.510 60 V N 1.253 121.120 119.914 -0.078 0.000 1.909 60 V HA 0.292 4.413 4.120 0.000 0.000 0.253 60 V C 0.169 176.181 176.094 -0.137 0.000 1.734 60 V CA -0.121 62.099 62.300 -0.133 0.000 1.661 60 V CB -1.646 30.097 31.823 -0.133 0.000 1.552 60 V HN 0.480 nan 8.190 nan 0.000 0.506 61 S N -0.493 115.132 115.700 -0.124 0.000 2.720 61 S HA 0.489 4.959 4.470 0.000 0.000 0.287 61 S C 0.081 174.625 174.600 -0.094 0.000 1.168 61 S CA -0.745 57.378 58.200 -0.127 0.000 0.832 61 S CB 1.184 64.375 63.200 -0.015 0.000 1.166 61 S HN 0.575 nan 8.310 nan 0.000 0.493 62 W N 1.712 123.012 121.300 -0.000 0.000 2.305 62 W HA -0.164 4.496 4.660 0.000 0.000 0.308 62 W C 1.722 178.238 176.519 -0.005 0.000 1.226 62 W CA 0.868 58.213 57.345 -0.000 0.000 1.253 62 W CB -0.145 29.318 29.460 0.006 0.000 1.146 62 W HN 0.456 nan 8.180 nan 0.000 0.507 63 K N -0.024 120.508 120.400 0.220 0.000 2.675 63 K HA -0.029 4.291 4.320 0.000 0.000 0.326 63 K C 1.660 178.308 176.600 0.080 0.000 0.935 63 K CA 1.051 57.413 56.287 0.125 0.000 1.085 63 K CB -1.352 31.199 32.500 0.084 0.000 1.096 63 K HN 0.040 nan 8.250 nan 0.000 0.644 64 A N -0.235 122.612 122.820 0.044 0.000 4.485 64 A HA -0.222 4.099 4.320 0.000 0.000 0.263 64 A C 1.046 178.647 177.584 0.028 0.000 0.792 64 A CA 1.655 53.705 52.037 0.022 0.000 1.084 64 A CB -2.277 16.723 19.000 -0.001 0.000 1.053 64 A HN 0.422 nan 8.150 nan 0.000 0.750 65 L N -0.238 121.013 121.223 0.047 0.000 3.053 65 L HA 0.413 4.753 4.340 0.000 0.000 0.244 65 L C 1.112 178.001 176.870 0.032 0.000 1.430 65 L CA 0.638 55.505 54.840 0.045 0.000 1.143 65 L CB -0.909 41.189 42.059 0.064 0.000 1.539 65 L HN 0.818 nan 8.230 nan 0.000 0.442 66 G N 0.000 108.814 108.800 0.023 0.000 0.000 66 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 66 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 66 G CA 0.000 45.111 45.100 0.018 0.000 0.000 66 G HN 0.000 nan 8.290 nan 0.000 0.000