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 1pcq_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 2.811 121.504 118.700 -0.011 0.000 2.530 2 N HA 0.627 5.367 4.740 0.000 0.000 0.277 2 N C -0.731 174.769 175.510 -0.016 0.000 1.168 2 N CA -0.364 52.678 53.050 -0.013 0.000 0.979 2 N CB 1.331 39.812 38.487 -0.011 0.000 1.141 2 N HN 0.645 nan 8.380 nan 0.000 0.459 3 I N -0.955 119.603 120.570 -0.020 0.000 3.110 3 I HA 0.475 4.645 4.170 0.000 0.000 0.314 3 I C 0.500 176.602 176.117 -0.025 0.000 1.020 3 I CA -0.802 60.483 61.300 -0.025 0.000 1.169 3 I CB 0.095 38.076 38.000 -0.031 0.000 1.437 3 I HN 0.680 nan 8.210 nan 0.000 0.595 4 R N 2.233 122.714 120.500 -0.031 0.000 2.713 4 R HA 0.502 4.842 4.340 0.000 0.000 0.282 4 R C -2.889 173.384 176.300 -0.046 0.000 1.472 4 R CA -1.286 54.795 56.100 -0.031 0.000 1.060 4 R CB 0.697 30.982 30.300 -0.025 0.000 1.237 4 R HN 0.635 nan 8.270 nan 0.000 0.484 5 P HA 0.087 nan 4.420 nan 0.000 0.274 5 P C -0.715 176.529 177.300 -0.094 0.000 1.231 5 P CA -0.488 62.570 63.100 -0.070 0.000 0.790 5 P CB 0.867 32.533 31.700 -0.057 0.000 0.951 6 L N 4.791 125.916 121.223 -0.163 0.000 2.407 6 L HA 0.176 4.516 4.340 0.000 0.000 0.261 6 L C -0.212 176.336 176.870 -0.537 0.000 1.108 6 L CA -0.146 54.504 54.840 -0.316 0.000 0.995 6 L CB -1.975 39.871 42.059 -0.355 0.000 1.349 6 L HN 0.782 nan 8.230 nan 0.000 0.423 7 H N 1.158 120.220 119.070 -0.012 0.000 3.164 7 H HA -0.253 4.303 4.556 0.000 0.000 0.256 7 H C 0.672 175.994 175.328 -0.011 0.000 0.679 7 H CA 0.881 56.923 56.048 -0.010 0.000 0.790 7 H CB -1.134 28.623 29.762 -0.007 0.000 1.369 7 H HN 0.806 nan 8.280 nan 0.000 0.275 8 D N -0.427 120.059 120.400 0.143 0.000 2.653 8 D HA -0.241 4.399 4.640 0.000 0.000 0.184 8 D C -0.359 175.959 176.300 0.029 0.000 0.993 8 D CA 1.713 55.767 54.000 0.090 0.000 1.027 8 D CB -0.307 40.575 40.800 0.136 0.000 1.089 8 D HN 0.873 nan 8.370 nan 0.000 0.447 9 R N 0.127 120.623 120.500 -0.006 0.000 2.404 9 R HA 0.632 4.972 4.340 0.000 0.000 0.291 9 R C -0.398 175.878 176.300 -0.040 0.000 1.025 9 R CA -0.588 55.487 56.100 -0.042 0.000 0.991 9 R CB 1.815 32.068 30.300 -0.079 0.000 1.053 9 R HN 0.061 nan 8.270 nan 0.000 0.479 10 V N 4.555 124.437 119.914 -0.054 0.000 2.604 10 V HA 0.462 4.582 4.120 0.000 0.000 0.305 10 V C 0.193 176.238 176.094 -0.081 0.000 1.043 10 V CA -0.796 61.471 62.300 -0.055 0.000 0.888 10 V CB 2.150 33.945 31.823 -0.047 0.000 0.995 10 V HN 0.576 nan 8.190 nan 0.000 0.429 11 I N 5.414 125.944 120.570 -0.067 0.000 2.312 11 I HA 0.588 4.758 4.170 0.000 0.000 0.290 11 I C -0.237 175.839 176.117 -0.068 0.000 1.008 11 I CA -0.611 60.644 61.300 -0.075 0.000 1.226 11 I CB 1.592 39.558 38.000 -0.057 0.000 1.371 11 I HN 0.541 nan 8.210 nan 0.000 0.468 12 V N 3.356 123.212 119.914 -0.097 0.000 3.001 12 V HA 0.688 4.808 4.120 0.000 0.000 0.314 12 V C -0.782 175.283 176.094 -0.049 0.000 1.099 12 V CA -0.963 61.295 62.300 -0.069 0.000 0.989 12 V CB 1.972 33.736 31.823 -0.098 0.000 1.040 12 V HN 0.789 nan 8.190 nan 0.000 0.434 13 K N 2.077 122.480 120.400 0.005 0.000 2.323 13 K HA 0.632 4.952 4.320 0.000 0.000 0.259 13 K C -0.269 176.379 176.600 0.079 0.000 0.947 13 K CA -0.782 55.520 56.287 0.025 0.000 0.819 13 K CB 2.505 35.015 32.500 0.016 0.000 1.109 13 K HN 0.777 nan 8.250 nan 0.000 0.429 14 R N 2.242 122.803 120.500 0.102 0.000 2.811 14 R HA 0.027 4.367 4.340 0.000 0.000 0.265 14 R C -0.025 176.326 176.300 0.084 0.000 1.026 14 R CA 0.515 56.703 56.100 0.147 0.000 1.142 14 R CB 0.629 31.012 30.300 0.139 0.000 1.027 14 R HN 0.697 nan 8.270 nan 0.000 0.465 15 K N 1.112 121.552 120.400 0.067 0.000 2.552 15 K HA 0.162 4.482 4.320 0.000 0.000 0.288 15 K C -0.370 176.243 176.600 0.021 0.000 0.976 15 K CA -0.623 55.684 56.287 0.034 0.000 1.407 15 K CB 0.141 32.653 32.500 0.019 0.000 1.832 15 K HN 0.449 nan 8.250 nan 0.000 0.806 16 E N 1.995 122.200 120.200 0.008 0.000 2.229 16 E HA 0.125 4.475 4.350 0.000 0.000 0.283 16 E C -0.857 175.743 176.600 -0.001 0.000 1.030 16 E CA -0.268 56.134 56.400 0.005 0.000 0.836 16 E CB 1.337 31.038 29.700 0.001 0.000 1.068 16 E HN 0.151 nan 8.360 nan 0.000 0.401 17 V N 4.501 124.417 119.914 0.003 0.000 2.400 17 V HA -0.086 4.034 4.120 0.000 0.000 0.263 17 V C 0.632 176.724 176.094 -0.005 0.000 1.026 17 V CA 0.424 62.723 62.300 -0.000 0.000 1.077 17 V CB -1.195 30.631 31.823 0.005 0.000 1.054 17 V HN 0.761 nan 8.190 nan 0.000 0.477 18 E N 2.301 122.494 120.200 -0.011 0.000 2.222 18 E HA -0.180 4.170 4.350 0.000 0.000 0.189 18 E C 0.370 176.964 176.600 -0.009 0.000 1.415 18 E CA 0.382 56.774 56.400 -0.012 0.000 0.689 18 E CB -0.914 28.781 29.700 -0.009 0.000 1.107 18 E HN 0.846 nan 8.360 nan 0.000 0.350 19 T N 2.095 116.643 114.554 -0.010 0.000 2.709 19 T HA -0.087 4.263 4.350 0.000 0.000 0.269 19 T C 0.536 175.232 174.700 -0.006 0.000 1.008 19 T CA 0.356 62.451 62.100 -0.007 0.000 1.194 19 T CB 0.169 69.032 68.868 -0.008 0.000 0.986 19 T HN 0.130 nan 8.240 nan 0.000 0.508 20 K N 3.420 123.817 120.400 -0.004 0.000 2.021 20 K HA 0.132 4.452 4.320 0.000 0.000 0.238 20 K C 1.009 177.606 176.600 -0.004 0.000 1.149 20 K CA 0.008 56.292 56.287 -0.004 0.000 1.105 20 K CB -0.179 32.319 32.500 -0.003 0.000 1.246 20 K HN 0.732 nan 8.250 nan 0.000 0.307 21 S N -0.396 115.301 115.700 -0.005 0.000 2.342 21 S HA 0.122 4.592 4.470 0.000 0.000 0.229 21 S C 0.456 175.052 174.600 -0.006 0.000 0.900 21 S CA -0.267 57.930 58.200 -0.005 0.000 1.610 21 S CB -0.160 63.037 63.200 -0.005 0.000 1.250 21 S HN 0.369 nan 8.310 nan 0.000 0.610 22 A N 1.521 124.337 122.820 -0.007 0.000 2.584 22 A HA 0.498 4.818 4.320 0.000 0.000 0.239 22 A C 1.664 179.244 177.584 -0.007 0.000 1.043 22 A CA 0.982 53.014 52.037 -0.008 0.000 0.756 22 A CB -1.112 17.882 19.000 -0.010 0.000 0.963 22 A HN 2.085 nan 8.150 nan 0.000 0.511 23 G N 0.800 109.596 108.800 -0.007 0.000 2.157 23 G HA2 0.192 4.152 3.960 0.000 0.000 0.248 23 G HA3 0.192 4.152 3.960 0.000 0.000 0.248 23 G C 1.437 176.334 174.900 -0.005 0.000 0.979 23 G CA 0.893 45.990 45.100 -0.006 0.000 0.650 23 G HN 3.023 nan 8.290 nan 0.000 0.529 24 G N -0.554 108.243 108.800 -0.005 0.000 2.433 24 G HA2 -0.074 3.886 3.960 0.000 0.000 0.211 24 G HA3 -0.074 3.886 3.960 0.000 0.000 0.211 24 G C 0.866 175.764 174.900 -0.004 0.000 1.214 24 G CA 0.236 45.333 45.100 -0.004 0.000 1.271 24 G HN 0.898 nan 8.290 nan 0.000 0.503 25 I N 1.961 122.529 120.570 -0.003 0.000 3.427 25 I HA 0.161 4.331 4.170 0.000 0.000 0.288 25 I C 1.013 177.128 176.117 -0.003 0.000 1.249 25 I CA 0.196 61.495 61.300 -0.003 0.000 1.421 25 I CB 0.308 38.306 38.000 -0.002 0.000 1.086 25 I HN 0.118 nan 8.210 nan 0.000 0.448 26 V N 3.008 122.920 119.914 -0.003 0.000 2.585 26 V HA -0.071 4.049 4.120 0.000 0.000 0.296 26 V C 0.329 176.421 176.094 -0.003 0.000 1.035 26 V CA 0.014 62.312 62.300 -0.003 0.000 1.084 26 V CB 1.133 32.954 31.823 -0.003 0.000 0.953 26 V HN 0.204 nan 8.190 nan 0.000 0.483 27 L N 5.368 126.589 121.223 -0.003 0.000 2.375 27 L HA 0.205 4.545 4.340 0.000 0.000 0.276 27 L C 1.012 177.881 176.870 -0.003 0.000 1.162 27 L CA 0.094 54.932 54.840 -0.003 0.000 0.991 27 L CB 0.735 42.793 42.059 -0.002 0.000 1.315 27 L HN 0.855 nan 8.230 nan 0.000 0.431 28 T N 3.491 118.043 114.554 -0.003 0.000 2.759 28 T HA 0.181 4.531 4.350 0.000 0.000 0.273 28 T C 0.864 175.562 174.700 -0.003 0.000 0.938 28 T CA -0.112 61.986 62.100 -0.004 0.000 1.197 28 T CB -0.277 68.588 68.868 -0.005 0.000 0.887 28 T HN 0.696 nan 8.240 nan 0.000 0.540 29 G N 3.868 112.667 108.800 -0.002 0.000 2.554 29 G HA2 0.241 4.201 3.960 0.000 0.000 0.238 29 G HA3 0.241 4.201 3.960 0.000 0.000 0.238 29 G C 0.237 175.137 174.900 -0.001 0.000 1.259 29 G CA -0.665 44.434 45.100 -0.001 0.000 0.843 29 G HN 0.772 nan 8.290 nan 0.000 0.582 30 S N 0.250 115.950 115.700 -0.001 0.000 2.887 30 S HA 0.201 4.671 4.470 0.000 0.000 0.337 30 S C 1.218 175.818 174.600 -0.000 0.000 1.209 30 S CA 0.223 58.422 58.200 -0.000 0.000 1.186 30 S CB -0.209 62.992 63.200 0.001 0.000 0.925 30 S HN 0.995 nan 8.310 nan 0.000 0.522 31 A N 4.625 127.444 122.820 -0.001 0.000 2.577 31 A HA 0.643 4.963 4.320 0.000 0.000 0.280 31 A C 0.829 178.413 177.584 0.000 0.000 1.331 31 A CA 0.205 52.242 52.037 -0.001 0.000 0.935 31 A CB -0.841 18.157 19.000 -0.002 0.000 1.082 31 A HN 1.979 nan 8.150 nan 0.000 0.525 32 A N -1.446 121.375 122.820 0.001 0.000 2.026 32 A HA 0.348 4.668 4.320 0.000 0.000 0.259 32 A C 0.354 177.939 177.584 0.002 0.000 1.374 32 A CA 0.980 53.019 52.037 0.003 0.000 0.717 32 A CB -1.664 17.338 19.000 0.004 0.000 1.187 32 A HN 2.458 nan 8.150 nan 0.000 0.296 33 A N 0.617 123.438 122.820 0.002 0.000 2.536 33 A HA 0.934 5.254 4.320 0.000 0.000 0.293 33 A C -0.466 177.119 177.584 0.001 0.000 1.119 33 A CA 0.171 52.208 52.037 0.000 0.000 0.654 33 A CB 0.824 19.821 19.000 -0.006 0.000 1.291 33 A HN 1.452 nan 8.150 nan 0.000 0.439 34 K N -0.690 119.709 120.400 -0.002 0.000 2.197 34 K HA 0.780 5.100 4.320 0.000 0.000 0.247 34 K C -0.463 176.126 176.600 -0.019 0.000 1.077 34 K CA -0.110 56.177 56.287 0.001 0.000 0.882 34 K CB 1.969 34.479 32.500 0.018 0.000 1.396 34 K HN 0.850 nan 8.250 nan 0.000 0.482 35 S N -0.917 114.771 115.700 -0.020 0.000 2.509 35 S HA 0.345 4.815 4.470 0.000 0.000 0.297 35 S C 0.167 174.682 174.600 -0.143 0.000 1.118 35 S CA -0.289 57.875 58.200 -0.059 0.000 1.074 35 S CB 0.802 63.985 63.200 -0.028 0.000 1.038 35 S HN 0.628 nan 8.310 nan 0.000 0.498 36 T N 1.657 116.052 114.554 -0.265 0.000 3.069 36 T HA 0.386 4.736 4.350 0.000 0.000 0.252 36 T C 0.503 174.709 174.700 -0.822 0.000 1.053 36 T CA -0.212 61.528 62.100 -0.601 0.000 0.964 36 T CB 0.034 68.652 68.868 -0.416 0.000 1.005 36 T HN 0.400 nan 8.240 nan 0.000 0.532 37 R N 0.724 121.002 120.500 -0.369 0.000 2.536 37 R HA 0.791 5.131 4.340 0.000 0.000 0.279 37 R C 0.345 176.669 176.300 0.040 0.000 1.001 37 R CA 0.147 56.141 56.100 -0.177 0.000 1.027 37 R CB 1.528 31.779 30.300 -0.082 0.000 1.096 37 R HN 0.412 nan 8.270 nan 0.000 0.502 38 G N -0.031 108.868 108.800 0.165 0.000 2.623 38 G HA2 0.337 4.297 3.960 0.000 0.000 0.290 38 G HA3 0.337 4.297 3.960 0.000 0.000 0.290 38 G C -1.645 173.338 174.900 0.138 0.000 1.437 38 G CA -0.502 44.736 45.100 0.230 0.000 0.798 38 G HN 0.432 nan 8.290 nan 0.000 0.488 39 E N -0.064 120.191 120.200 0.092 0.000 2.183 39 E HA 0.529 4.879 4.350 0.000 0.000 0.271 39 E C -0.441 176.180 176.600 0.035 0.000 0.919 39 E CA -0.602 55.831 56.400 0.055 0.000 0.781 39 E CB 2.221 31.943 29.700 0.036 0.000 1.140 39 E HN 0.253 nan 8.360 nan 0.000 0.402 40 V N 5.863 125.793 119.914 0.027 0.000 2.637 40 V HA 0.044 4.164 4.120 0.000 0.000 0.296 40 V C 0.994 177.089 176.094 0.003 0.000 1.046 40 V CA 0.358 62.664 62.300 0.010 0.000 1.066 40 V CB 0.881 32.711 31.823 0.011 0.000 0.968 40 V HN 0.732 nan 8.190 nan 0.000 0.483 41 L N 3.313 124.532 121.223 -0.007 0.000 2.624 41 L HA 0.657 4.997 4.340 0.000 0.000 0.222 41 L C 0.736 177.599 176.870 -0.011 0.000 1.046 41 L CA 0.652 55.487 54.840 -0.009 0.000 0.872 41 L CB 0.190 42.241 42.059 -0.013 0.000 1.190 41 L HN 0.718 nan 8.230 nan 0.000 0.487 42 A N -0.088 122.722 122.820 -0.017 0.000 2.589 42 A HA 0.743 5.063 4.320 0.000 0.000 0.296 42 A C -1.476 176.097 177.584 -0.019 0.000 1.062 42 A CA -0.405 51.622 52.037 -0.017 0.000 0.686 42 A CB 1.780 20.768 19.000 -0.021 0.000 1.282 42 A HN -0.195 nan 8.150 nan 0.000 0.404 43 V N 1.232 121.139 119.914 -0.012 0.000 2.638 43 V HA 0.719 4.839 4.120 0.000 0.000 0.306 43 V C 0.945 177.037 176.094 -0.002 0.000 1.052 43 V CA -0.075 62.220 62.300 -0.007 0.000 0.885 43 V CB 1.749 33.572 31.823 0.000 0.000 0.999 43 V HN 1.418 nan 8.190 nan 0.000 0.424 44 G N 2.201 111.001 108.800 0.001 0.000 2.621 44 G HA2 0.188 4.148 3.960 0.000 0.000 0.271 44 G HA3 0.188 4.148 3.960 0.000 0.000 0.271 44 G C 0.753 175.679 174.900 0.044 0.000 1.236 44 G CA -0.354 44.757 45.100 0.018 0.000 0.958 44 G HN 0.690 nan 8.290 nan 0.000 0.512 45 N N 0.357 119.102 118.700 0.075 0.000 2.013 45 N HA 0.017 4.757 4.740 0.000 0.000 0.195 45 N C 1.126 176.668 175.510 0.054 0.000 1.051 45 N CA 1.685 54.773 53.050 0.064 0.000 0.851 45 N CB -0.310 38.221 38.487 0.073 0.000 1.044 45 N HN 0.887 nan 8.380 nan 0.000 0.422 46 G N -0.620 108.228 108.800 0.080 0.000 2.324 46 G HA2 0.143 4.103 3.960 0.000 0.000 0.293 46 G HA3 0.143 4.103 3.960 0.000 0.000 0.293 46 G C -1.487 173.433 174.900 0.033 0.000 1.297 46 G CA -0.878 44.251 45.100 0.048 0.000 0.853 46 G HN 0.164 nan 8.290 nan 0.000 0.535 47 R N -0.298 120.208 120.500 0.010 0.000 2.537 47 R HA 0.379 4.719 4.340 0.000 0.000 0.280 47 R C 1.092 177.345 176.300 -0.080 0.000 1.058 47 R CA -0.203 55.889 56.100 -0.014 0.000 1.057 47 R CB 0.255 30.556 30.300 0.001 0.000 0.973 47 R HN 0.423 nan 8.270 nan 0.000 0.438 48 I N 3.786 124.272 120.570 -0.140 0.000 2.703 48 I HA -0.064 4.106 4.170 0.000 0.000 0.259 48 I C 0.796 176.865 176.117 -0.081 0.000 1.151 48 I CA 0.020 61.227 61.300 -0.156 0.000 1.470 48 I CB -0.055 37.797 38.000 -0.246 0.000 1.112 48 I HN 0.465 nan 8.210 nan 0.000 0.437 49 L N 1.950 123.142 121.223 -0.053 0.000 2.613 49 L HA -0.203 4.137 4.340 0.000 0.000 0.304 49 L C 1.212 178.067 176.870 -0.025 0.000 1.266 49 L CA 0.807 55.630 54.840 -0.029 0.000 0.868 49 L CB -0.061 41.990 42.059 -0.013 0.000 1.111 49 L HN 0.358 nan 8.230 nan 0.000 0.515 50 E N 1.399 121.588 120.200 -0.018 0.000 4.047 50 E HA -0.306 4.044 4.350 0.000 0.000 0.340 50 E C 0.693 177.282 176.600 -0.018 0.000 0.720 50 E CA 0.998 57.389 56.400 -0.015 0.000 1.320 50 E CB -0.949 28.744 29.700 -0.012 0.000 1.685 50 E HN 0.918 nan 8.360 nan 0.000 0.416 51 N N -1.666 117.020 118.700 -0.024 0.000 3.540 51 N HA -0.248 4.492 4.740 0.000 0.000 0.224 51 N C 0.479 175.973 175.510 -0.027 0.000 0.162 51 N CA 2.763 55.798 53.050 -0.025 0.000 3.550 51 N CB -1.666 36.810 38.487 -0.018 0.000 1.144 51 N HN 0.813 nan 8.380 nan 0.000 0.272 52 G N 1.421 110.208 108.800 -0.021 0.000 2.578 52 G HA2 0.100 4.060 3.960 0.000 0.000 0.287 52 G HA3 0.100 4.060 3.960 0.000 0.000 0.287 52 G C 0.415 175.301 174.900 -0.024 0.000 0.568 52 G CA 1.351 46.440 45.100 -0.019 0.000 1.150 52 G HN 0.862 nan 8.290 nan 0.000 0.251 53 E N 0.276 120.462 120.200 -0.024 0.000 3.556 53 E HA -0.282 4.068 4.350 0.000 0.000 0.346 53 E C 0.293 176.869 176.600 -0.039 0.000 1.552 53 E CA 1.841 58.225 56.400 -0.027 0.000 1.969 53 E CB -0.699 28.990 29.700 -0.018 0.000 1.833 53 E HN 0.790 nan 8.360 nan 0.000 0.447 54 V N 1.150 121.043 119.914 -0.034 0.000 2.577 54 V HA 0.209 4.329 4.120 0.000 0.000 0.294 54 V C -0.628 175.454 176.094 -0.022 0.000 1.052 54 V CA -0.862 61.413 62.300 -0.042 0.000 0.891 54 V CB 1.503 33.295 31.823 -0.052 0.000 1.017 54 V HN 0.517 nan 8.190 nan 0.000 0.436 55 K N 5.289 125.679 120.400 -0.018 0.000 2.322 55 K HA 0.459 4.779 4.320 0.000 0.000 0.283 55 K C -2.607 173.994 176.600 0.001 0.000 1.042 55 K CA -1.234 55.049 56.287 -0.007 0.000 0.958 55 K CB 1.408 33.905 32.500 -0.005 0.000 0.984 55 K HN 0.338 nan 8.250 nan 0.000 0.473 56 P HA 0.077 nan 4.420 nan 0.000 0.272 56 P C -0.069 177.238 177.300 0.012 0.000 1.230 56 P CA -0.313 62.793 63.100 0.010 0.000 0.788 56 P CB 0.650 32.355 31.700 0.008 0.000 0.949 57 L N 1.273 122.505 121.223 0.015 0.000 2.456 57 L HA 0.178 4.518 4.340 0.000 0.000 0.257 57 L C 0.943 177.821 176.870 0.013 0.000 1.162 57 L CA -0.028 54.822 54.840 0.016 0.000 0.808 57 L CB -0.023 42.047 42.059 0.017 0.000 1.136 57 L HN 0.273 nan 8.230 nan 0.000 0.466 58 D N -0.258 120.150 120.400 0.014 0.000 2.325 58 D HA 0.079 4.719 4.640 0.000 0.000 0.225 58 D C -0.348 175.961 176.300 0.015 0.000 1.096 58 D CA 0.218 54.226 54.000 0.014 0.000 0.844 58 D CB 0.332 41.141 40.800 0.014 0.000 0.925 58 D HN 0.219 nan 8.370 nan 0.000 0.513 59 V N -0.987 118.936 119.914 0.015 0.000 2.409 59 V HA 0.441 4.561 4.120 0.000 0.000 0.291 59 V C -0.171 175.930 176.094 0.012 0.000 1.020 59 V CA -1.243 61.066 62.300 0.015 0.000 0.848 59 V CB 1.512 33.345 31.823 0.018 0.000 0.990 59 V HN -0.063 nan 8.190 nan 0.000 0.430 60 K N 3.161 123.568 120.400 0.011 0.000 2.118 60 K HA 0.651 4.971 4.320 0.000 0.000 0.264 60 K C -0.437 176.168 176.600 0.009 0.000 1.000 60 K CA -0.796 55.496 56.287 0.009 0.000 0.929 60 K CB 1.880 34.385 32.500 0.009 0.000 1.021 60 K HN 0.455 nan 8.250 nan 0.000 0.463 61 V N 2.020 121.938 119.914 0.006 0.000 2.441 61 V HA 0.129 4.249 4.120 0.000 0.000 0.279 61 V C 1.224 177.322 176.094 0.007 0.000 0.990 61 V CA 1.529 63.832 62.300 0.004 0.000 1.116 61 V CB -0.528 31.296 31.823 0.002 0.000 0.977 61 V HN 1.159 nan 8.190 nan 0.000 0.470 62 G N 3.468 112.273 108.800 0.009 0.000 2.155 62 G HA2 -0.125 3.835 3.960 0.000 0.000 0.130 62 G HA3 -0.125 3.835 3.960 0.000 0.000 0.130 62 G C -0.300 174.609 174.900 0.015 0.000 1.027 62 G CA -0.454 44.653 45.100 0.011 0.000 0.705 62 G HN 0.614 nan 8.290 nan 0.000 0.496 63 D N 0.346 120.757 120.400 0.019 0.000 2.304 63 D HA 0.435 5.075 4.640 0.000 0.000 0.247 63 D C 0.836 177.155 176.300 0.032 0.000 1.089 63 D CA 0.024 54.038 54.000 0.023 0.000 0.910 63 D CB 1.371 42.186 40.800 0.025 0.000 1.199 63 D HN 0.257 nan 8.370 nan 0.000 0.426 64 I N 1.826 122.413 120.570 0.030 0.000 2.322 64 I HA 0.093 4.263 4.170 0.000 0.000 0.292 64 I C 0.296 176.439 176.117 0.043 0.000 1.060 64 I CA -0.585 60.737 61.300 0.036 0.000 1.309 64 I CB 0.625 38.638 38.000 0.023 0.000 1.415 64 I HN 0.033 nan 8.210 nan 0.000 0.492 65 V N 4.984 124.941 119.914 0.072 0.000 2.715 65 V HA 0.631 4.751 4.120 0.000 0.000 0.310 65 V C -0.338 175.810 176.094 0.090 0.000 1.054 65 V CA -0.820 61.533 62.300 0.089 0.000 0.928 65 V CB 2.041 33.937 31.823 0.121 0.000 1.007 65 V HN 0.479 nan 8.190 nan 0.000 0.437 66 I N 5.122 125.718 120.570 0.044 0.000 2.336 66 I HA 0.620 4.790 4.170 0.000 0.000 0.292 66 I C -0.273 175.866 176.117 0.036 0.000 0.991 66 I CA -0.209 61.062 61.300 -0.048 0.000 1.227 66 I CB 1.112 39.074 38.000 -0.063 0.000 1.366 66 I HN 0.821 nan 8.210 nan 0.000 0.466 67 F N 4.166 124.117 119.950 0.003 0.000 2.631 67 F HA 0.534 5.061 4.527 -0.000 0.000 0.328 67 F C -0.562 175.241 175.800 0.005 0.000 1.067 67 F CA -1.212 56.790 58.000 0.004 0.000 0.969 67 F CB 1.019 40.020 39.000 0.001 0.000 1.332 67 F HN 0.328 nan 8.300 nan 0.000 0.490 68 N N 1.396 120.281 118.700 0.308 0.000 2.422 68 N HA 0.027 4.767 4.740 0.000 0.000 0.266 68 N C -1.000 174.715 175.510 0.342 0.000 1.007 68 N CA -0.136 53.038 53.050 0.206 0.000 0.941 68 N CB 0.848 39.410 38.487 0.125 0.000 1.115 68 N HN 0.830 nan 8.380 nan 0.000 0.492 69 D N 3.323 123.893 120.400 0.283 0.000 2.767 69 D HA 0.104 4.744 4.640 0.000 0.000 0.231 69 D C 0.686 177.076 176.300 0.150 0.000 1.105 69 D CA -0.051 54.114 54.000 0.273 0.000 1.024 69 D CB -0.208 40.730 40.800 0.230 0.000 1.123 69 D HN 0.679 nan 8.370 nan 0.000 0.470 70 G N 0.091 108.970 108.800 0.132 0.000 2.485 70 G HA2 -0.133 3.827 3.960 0.000 0.000 0.260 70 G HA3 -0.133 3.827 3.960 0.000 0.000 0.260 70 G C 0.628 175.604 174.900 0.126 0.000 1.459 70 G CA -0.251 44.921 45.100 0.121 0.000 1.060 70 G HN 0.376 nan 8.290 nan 0.000 0.546 71 Y N 0.482 120.797 120.300 0.024 0.000 2.243 71 Y HA 0.113 4.663 4.550 0.000 0.000 0.293 71 Y C 2.693 178.595 175.900 0.005 0.000 1.124 71 Y CA 1.777 59.885 58.100 0.014 0.000 1.159 71 Y CB -0.433 38.034 38.460 0.011 0.000 1.008 71 Y HN 0.370 nan 8.280 nan 0.000 0.527 72 G N 0.140 108.938 108.800 -0.002 0.000 2.564 72 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 72 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 72 G C 0.164 174.977 174.900 -0.144 0.000 1.124 72 G CA 0.594 45.643 45.100 -0.085 0.000 0.764 72 G HN 0.151 nan 8.290 nan 0.000 0.550 73 V N 2.016 121.848 119.914 -0.136 0.000 2.427 73 V HA 0.273 4.393 4.120 0.000 0.000 0.268 73 V C -0.158 175.834 176.094 -0.170 0.000 1.046 73 V CA -0.367 61.846 62.300 -0.145 0.000 0.970 73 V CB 1.034 32.797 31.823 -0.099 0.000 1.001 73 V HN 0.119 nan 8.190 nan 0.000 0.476 74 K N 2.766 123.068 120.400 -0.162 0.000 2.221 74 K HA 0.642 4.962 4.320 0.000 0.000 0.243 74 K C -0.351 176.182 176.600 -0.112 0.000 0.968 74 K CA -0.556 55.645 56.287 -0.142 0.000 0.846 74 K CB 2.176 34.593 32.500 -0.138 0.000 1.141 74 K HN 0.533 nan 8.250 nan 0.000 0.434 75 S N 0.883 116.532 115.700 -0.085 0.000 2.501 75 S HA 0.490 4.960 4.470 0.000 0.000 0.301 75 S C -0.977 173.591 174.600 -0.054 0.000 1.096 75 S CA -0.482 57.680 58.200 -0.064 0.000 1.063 75 S CB 0.805 63.979 63.200 -0.043 0.000 1.042 75 S HN 0.417 nan 8.310 nan 0.000 0.494 76 E N 1.693 121.864 120.200 -0.048 0.000 2.446 76 E HA 0.450 4.800 4.350 0.000 0.000 0.276 76 E C -1.527 175.055 176.600 -0.030 0.000 0.969 76 E CA -0.774 55.601 56.400 -0.040 0.000 0.800 76 E CB 1.907 31.579 29.700 -0.047 0.000 1.341 76 E HN 0.480 nan 8.360 nan 0.000 0.460 77 K N 1.212 121.597 120.400 -0.026 0.000 2.483 77 K HA 0.524 4.844 4.320 0.000 0.000 0.256 77 K C -1.272 175.317 176.600 -0.019 0.000 0.961 77 K CA -0.247 56.028 56.287 -0.020 0.000 0.873 77 K CB 0.508 32.998 32.500 -0.016 0.000 1.107 77 K HN 0.288 nan 8.250 nan 0.000 0.432 78 I N 3.958 124.518 120.570 -0.018 0.000 2.439 78 I HA 0.216 4.386 4.170 0.000 0.000 0.285 78 I C -0.409 175.700 176.117 -0.013 0.000 1.021 78 I CA -0.115 61.175 61.300 -0.017 0.000 1.091 78 I CB 1.870 39.858 38.000 -0.020 0.000 1.242 78 I HN 0.767 nan 8.210 nan 0.000 0.439 79 D N 4.712 125.105 120.400 -0.011 0.000 2.983 79 D HA -0.281 4.359 4.640 0.000 0.000 0.225 79 D C 0.270 176.566 176.300 -0.007 0.000 1.174 79 D CA 0.902 54.897 54.000 -0.008 0.000 0.831 79 D CB -0.720 40.075 40.800 -0.008 0.000 1.104 79 D HN 0.879 nan 8.370 nan 0.000 0.421 80 N N -0.258 118.437 118.700 -0.008 0.000 2.815 80 N HA -0.182 4.558 4.740 0.000 0.000 0.249 80 N C -0.806 174.700 175.510 -0.006 0.000 1.114 80 N CA 1.109 54.155 53.050 -0.006 0.000 0.717 80 N CB -0.402 38.082 38.487 -0.005 0.000 1.074 80 N HN 0.411 nan 8.380 nan 0.000 0.555 81 E N 0.535 120.731 120.200 -0.007 0.000 2.199 81 E HA 0.325 4.675 4.350 0.000 0.000 0.269 81 E C -0.502 176.093 176.600 -0.008 0.000 0.899 81 E CA -0.502 55.895 56.400 -0.006 0.000 0.772 81 E CB 0.933 30.630 29.700 -0.006 0.000 1.155 81 E HN 0.010 nan 8.360 nan 0.000 0.408 82 E N 2.059 122.256 120.200 -0.004 0.000 2.166 82 E HA 0.178 4.528 4.350 0.000 0.000 0.279 82 E C -0.621 175.974 176.600 -0.009 0.000 1.095 82 E CA -0.143 56.254 56.400 -0.005 0.000 0.888 82 E CB 0.319 30.020 29.700 0.003 0.000 1.041 82 E HN 0.357 nan 8.360 nan 0.000 0.414 83 V N 1.097 120.998 119.914 -0.022 0.000 3.074 83 V HA 0.710 4.830 4.120 0.000 0.000 0.314 83 V C -0.538 175.520 176.094 -0.059 0.000 1.117 83 V CA -1.111 61.167 62.300 -0.036 0.000 1.014 83 V CB 1.942 33.742 31.823 -0.038 0.000 1.057 83 V HN 0.318 nan 8.190 nan 0.000 0.438 84 L N 2.180 123.348 121.223 -0.092 0.000 2.401 84 L HA 0.693 5.033 4.340 0.000 0.000 0.266 84 L C -0.722 176.053 176.870 -0.159 0.000 0.991 84 L CA -0.197 54.557 54.840 -0.144 0.000 0.818 84 L CB 1.994 43.916 42.059 -0.228 0.000 1.321 84 L HN 0.608 nan 8.230 nan 0.000 0.413 85 I N 4.511 124.988 120.570 -0.155 0.000 2.447 85 I HA 0.607 4.777 4.170 0.000 0.000 0.287 85 I C -0.336 175.689 176.117 -0.154 0.000 1.023 85 I CA -0.285 60.930 61.300 -0.141 0.000 1.083 85 I CB 1.439 39.375 38.000 -0.107 0.000 1.245 85 I HN 0.595 nan 8.210 nan 0.000 0.434 86 M N 3.921 123.429 119.600 -0.154 0.000 2.843 86 M HA 0.635 5.115 4.480 0.000 0.000 0.273 86 M C -0.950 175.298 176.300 -0.086 0.000 1.286 86 M CA -0.556 54.666 55.300 -0.130 0.000 0.807 86 M CB 1.957 34.455 32.600 -0.171 0.000 1.684 86 M HN 0.451 nan 8.290 nan 0.000 0.458 87 S N -0.607 115.062 115.700 -0.051 0.000 2.672 87 S HA 0.288 4.758 4.470 0.000 0.000 0.276 87 S C 0.707 175.300 174.600 -0.011 0.000 1.207 87 S CA -0.051 58.136 58.200 -0.021 0.000 1.002 87 S CB 1.717 64.918 63.200 0.001 0.000 0.998 87 S HN 0.865 nan 8.310 nan 0.000 0.542 88 E N 0.893 121.095 120.200 0.004 0.000 2.160 88 E HA -0.178 4.172 4.350 0.000 0.000 0.195 88 E C 1.735 178.350 176.600 0.024 0.000 0.991 88 E CA 1.582 57.991 56.400 0.014 0.000 0.810 88 E CB -0.380 29.332 29.700 0.019 0.000 0.742 88 E HN 0.796 nan 8.360 nan 0.000 0.466 89 S N 1.131 116.846 115.700 0.025 0.000 2.402 89 S HA -0.175 4.295 4.470 0.000 0.000 0.233 89 S C 1.367 175.992 174.600 0.042 0.000 1.030 89 S CA 1.385 59.604 58.200 0.031 0.000 1.003 89 S CB -0.190 63.029 63.200 0.031 0.000 0.813 89 S HN 0.324 nan 8.310 nan 0.000 0.477 90 D N 0.910 121.334 120.400 0.040 0.000 2.347 90 D HA 0.181 4.821 4.640 0.000 0.000 0.215 90 D C 0.367 176.732 176.300 0.108 0.000 0.976 90 D CA 0.331 54.370 54.000 0.065 0.000 0.884 90 D CB 0.013 40.834 40.800 0.036 0.000 0.915 90 D HN 0.411 nan 8.370 nan 0.000 0.526 91 I N 1.312 121.935 120.570 0.087 0.000 2.395 91 I HA 0.077 4.247 4.170 0.000 0.000 0.289 91 I C 1.451 177.620 176.117 0.087 0.000 1.023 91 I CA -0.305 61.065 61.300 0.117 0.000 1.350 91 I CB 1.742 39.792 38.000 0.084 0.000 1.409 91 I HN -0.242 nan 8.210 nan 0.000 0.507 92 L N 5.163 126.440 121.223 0.089 0.000 2.500 92 L HA 0.496 4.836 4.340 0.000 0.000 0.219 92 L C 0.760 177.653 176.870 0.038 0.000 1.057 92 L CA 0.210 55.083 54.840 0.054 0.000 0.854 92 L CB 0.135 42.219 42.059 0.042 0.000 1.078 92 L HN 0.761 nan 8.230 nan 0.000 0.480 93 A N -0.184 122.661 122.820 0.041 0.000 2.536 93 A HA 0.745 5.065 4.320 0.000 0.000 0.293 93 A C -1.620 175.983 177.584 0.032 0.000 1.119 93 A CA -0.435 51.619 52.037 0.028 0.000 0.654 93 A CB 1.356 20.364 19.000 0.014 0.000 1.291 93 A HN -0.027 nan 8.150 nan 0.000 0.439 94 I N 0.008 120.592 120.570 0.022 0.000 2.689 94 I HA 0.472 4.642 4.170 0.000 0.000 0.299 94 I C -0.932 175.193 176.117 0.013 0.000 1.059 94 I CA -1.101 60.212 61.300 0.022 0.000 1.055 94 I CB 2.292 40.305 38.000 0.021 0.000 1.243 94 I HN 0.286 nan 8.210 nan 0.000 0.425 95 V N 4.678 124.599 119.914 0.012 0.000 2.320 95 V HA 0.270 4.390 4.120 0.000 0.000 0.265 95 V C -0.120 175.978 176.094 0.007 0.000 1.048 95 V CA -0.427 61.876 62.300 0.006 0.000 0.865 95 V CB 0.378 32.202 31.823 0.003 0.000 1.043 95 V HN 0.667 nan 8.190 nan 0.000 0.474 96 E N 3.546 123.749 120.200 0.006 0.000 2.179 96 E HA 0.734 5.084 4.350 0.000 0.000 0.275 96 E C 0.412 177.014 176.600 0.004 0.000 0.945 96 E CA -0.071 56.333 56.400 0.006 0.000 0.792 96 E CB 2.081 31.785 29.700 0.006 0.000 1.125 96 E HN 0.923 nan 8.360 nan 0.000 0.397 97 A N 0.000 122.822 122.820 0.004 0.000 2.254 97 A HA 0.000 4.320 4.320 0.000 0.000 0.244 97 A CA 0.000 52.039 52.037 0.003 0.000 0.836 97 A CB 0.000 19.001 19.000 0.002 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486