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 2z4k_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.000 2 R C 0.000 176.296 176.300 -0.007 0.000 0.000 2 R CA 0.000 56.087 56.100 -0.022 0.000 0.000 2 R CB 0.000 30.283 30.300 -0.028 0.000 0.000 3 S N 1.801 117.492 115.700 -0.015 0.000 2.953 3 S HA -0.005 4.465 4.470 0.000 0.000 0.348 3 S C 0.771 175.369 174.600 -0.003 0.000 1.215 3 S CA 0.524 58.718 58.200 -0.010 0.000 1.019 3 S CB 0.354 63.544 63.200 -0.016 0.000 0.726 3 S HN 0.445 nan 8.310 nan 0.000 0.503 4 L N 1.977 123.204 121.223 0.008 0.000 3.695 4 L HA 0.106 4.446 4.340 0.000 0.000 0.349 4 L C 0.363 177.246 176.870 0.022 0.000 1.304 4 L CA -0.227 54.623 54.840 0.018 0.000 1.078 4 L CB -0.064 42.027 42.059 0.053 0.000 1.440 4 L HN 0.658 nan 8.230 nan 0.000 0.620 5 K N 0.518 120.926 120.400 0.012 0.000 2.331 5 K HA -0.254 4.066 4.320 0.000 0.000 0.159 5 K C -0.323 176.290 176.600 0.022 0.000 0.830 5 K CA 1.863 58.158 56.287 0.013 0.000 0.383 5 K CB -1.011 31.495 32.500 0.009 0.000 0.742 5 K HN -0.049 nan 8.250 nan 0.000 0.782 6 K N 1.402 121.818 120.400 0.028 0.000 2.394 6 K HA 0.609 4.929 4.320 0.000 0.000 0.260 6 K C -0.182 176.451 176.600 0.055 0.000 0.967 6 K CA 0.139 56.448 56.287 0.036 0.000 0.855 6 K CB 1.248 33.766 32.500 0.030 0.000 1.101 6 K HN 0.909 nan 8.250 nan 0.000 0.433 7 G N 3.959 112.802 108.800 0.070 0.000 2.491 7 G HA2 -0.063 3.897 3.960 0.000 0.000 0.508 7 G HA3 -0.063 3.897 3.960 0.000 0.000 0.508 7 G C -2.879 172.110 174.900 0.148 0.000 1.143 7 G CA -1.209 43.954 45.100 0.105 0.000 1.277 7 G HN 0.290 nan 8.290 nan 0.000 0.599 8 P HA 0.289 nan 4.420 nan 0.000 0.260 8 P C -0.139 177.335 177.300 0.291 0.000 1.207 8 P CA 0.099 63.309 63.100 0.183 0.000 0.780 8 P CB 0.115 31.876 31.700 0.102 0.000 0.789 9 F N 6.452 126.482 119.950 0.133 0.000 2.394 9 F HA 0.581 5.108 4.527 0.000 0.000 0.340 9 F C 0.065 175.951 175.800 0.144 0.000 1.105 9 F CA -0.539 57.531 58.000 0.117 0.000 1.124 9 F CB 0.441 39.481 39.000 0.067 0.000 1.145 9 F HN 0.210 nan 8.300 nan 0.000 0.505 10 I N 1.220 121.244 120.570 -0.910 0.000 3.004 10 I HA 0.459 4.629 4.170 0.000 0.000 0.305 10 I C -1.649 173.908 176.117 -0.935 0.000 1.312 10 I CA -1.222 59.673 61.300 -0.675 0.000 0.992 10 I CB 2.063 39.931 38.000 -0.220 0.000 1.282 10 I HN 0.342 nan 8.210 nan 0.000 0.449 11 D N 2.725 122.778 120.400 -0.578 0.000 2.345 11 D HA 0.290 4.930 4.640 0.000 0.000 0.247 11 D C 1.064 177.039 176.300 -0.541 0.000 1.108 11 D CA -0.349 53.315 54.000 -0.561 0.000 0.894 11 D CB 1.863 42.400 40.800 -0.438 0.000 1.203 11 D HN 0.550 nan 8.370 nan 0.000 0.430 12 L N 2.360 123.245 121.223 -0.564 0.000 2.013 12 L HA -0.283 4.057 4.340 0.000 0.000 0.212 12 L C 2.071 178.813 176.870 -0.214 0.000 1.073 12 L CA 1.447 56.091 54.840 -0.328 0.000 0.753 12 L CB -0.301 41.646 42.059 -0.186 0.000 0.890 12 L HN 0.614 nan 8.230 nan 0.000 0.432 13 H N 0.310 119.373 119.070 -0.012 0.000 2.268 13 H HA -0.298 4.258 4.556 0.000 0.000 0.288 13 H C 2.207 177.542 175.328 0.012 0.000 1.088 13 H CA 2.197 58.259 56.048 0.024 0.000 1.182 13 H CB -1.506 28.305 29.762 0.082 0.000 1.348 13 H HN 0.473 nan 8.280 nan 0.000 0.499 14 L N -0.682 120.598 121.223 0.094 0.000 2.081 14 L HA -0.094 4.246 4.340 0.000 0.000 0.212 14 L C 2.725 179.572 176.870 -0.038 0.000 1.080 14 L CA 1.459 56.321 54.840 0.036 0.000 0.754 14 L CB -1.073 40.997 42.059 0.018 0.000 0.893 14 L HN 0.089 nan 8.230 nan 0.000 0.433 15 L N -0.230 120.926 121.223 -0.112 0.000 1.961 15 L HA -0.207 4.133 4.340 0.000 0.000 0.210 15 L C 2.942 179.758 176.870 -0.090 0.000 1.072 15 L CA 1.775 56.520 54.840 -0.157 0.000 0.749 15 L CB -0.332 41.597 42.059 -0.217 0.000 0.889 15 L HN 0.327 nan 8.230 nan 0.000 0.432 16 K N -0.509 119.857 120.400 -0.056 0.000 2.113 16 K HA -0.213 4.107 4.320 0.000 0.000 0.208 16 K C 2.117 178.712 176.600 -0.007 0.000 1.047 16 K CA 1.329 57.601 56.287 -0.025 0.000 0.928 16 K CB 0.047 32.547 32.500 -0.000 0.000 0.716 16 K HN 0.260 nan 8.250 nan 0.000 0.446 17 K N 0.286 120.692 120.400 0.010 0.000 2.103 17 K HA -0.069 4.251 4.320 0.000 0.000 0.204 17 K C 2.070 178.674 176.600 0.006 0.000 1.052 17 K CA 0.711 57.010 56.287 0.020 0.000 0.945 17 K CB -0.268 32.261 32.500 0.047 0.000 0.722 17 K HN 0.020 nan 8.250 nan 0.000 0.443 18 V N 1.688 121.597 119.914 -0.008 0.000 2.548 18 V HA -0.173 3.947 4.120 0.000 0.000 0.249 18 V C 2.154 178.237 176.094 -0.018 0.000 1.055 18 V CA 1.746 64.040 62.300 -0.010 0.000 1.065 18 V CB -0.047 31.763 31.823 -0.022 0.000 0.681 18 V HN 0.225 nan 8.190 nan 0.000 0.462 19 E N 0.489 120.670 120.200 -0.033 0.000 2.106 19 E HA -0.195 4.155 4.350 0.000 0.000 0.192 19 E C 2.236 178.826 176.600 -0.016 0.000 0.984 19 E CA 1.236 57.617 56.400 -0.031 0.000 0.806 19 E CB -0.365 29.309 29.700 -0.043 0.000 0.750 19 E HN 0.422 nan 8.360 nan 0.000 0.458 20 K N 0.241 120.635 120.400 -0.010 0.000 2.097 20 K HA -0.044 4.276 4.320 0.000 0.000 0.206 20 K C 1.852 178.451 176.600 -0.001 0.000 1.049 20 K CA 1.236 57.521 56.287 -0.004 0.000 0.933 20 K CB -0.363 32.138 32.500 0.001 0.000 0.717 20 K HN 0.161 nan 8.250 nan 0.000 0.442 21 A N 0.758 123.578 122.820 0.001 0.000 2.019 21 A HA -0.093 4.227 4.320 0.000 0.000 0.219 21 A C 2.334 179.919 177.584 0.001 0.000 1.164 21 A CA 1.530 53.570 52.037 0.004 0.000 0.644 21 A CB -0.476 18.530 19.000 0.011 0.000 0.805 21 A HN 0.136 nan 8.150 nan 0.000 0.449 22 V N 0.836 120.750 119.914 -0.001 0.000 2.343 22 V HA -0.307 3.813 4.120 0.000 0.000 0.247 22 V C 2.504 178.596 176.094 -0.003 0.000 1.051 22 V CA 2.484 64.784 62.300 -0.001 0.000 1.036 22 V CB -1.037 30.783 31.823 -0.004 0.000 0.654 22 V HN 0.893 nan 8.190 nan 0.000 0.451 23 E N 1.677 121.875 120.200 -0.004 0.000 2.042 23 E HA -0.127 4.223 4.350 0.000 0.000 0.189 23 E C 2.120 178.718 176.600 -0.004 0.000 0.974 23 E CA 1.229 57.626 56.400 -0.004 0.000 0.806 23 E CB -0.856 28.841 29.700 -0.004 0.000 0.769 23 E HN 0.580 nan 8.360 nan 0.000 0.451 24 S N 0.200 115.898 115.700 -0.003 0.000 2.507 24 S HA 0.159 4.629 4.470 0.000 0.000 0.235 24 S C 1.281 175.878 174.600 -0.004 0.000 0.988 24 S CA 0.192 58.390 58.200 -0.003 0.000 0.944 24 S CB -0.887 62.312 63.200 -0.001 0.000 0.762 24 S HN 0.739 nan 8.310 nan 0.000 0.526 25 G N 0.852 109.650 108.800 -0.004 0.000 2.660 25 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 25 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 25 G C -1.378 173.519 174.900 -0.006 0.000 1.345 25 G CA -0.368 44.728 45.100 -0.007 0.000 0.877 25 G HN 0.493 nan 8.290 nan 0.000 0.549 26 D N 1.222 121.614 120.400 -0.013 0.000 2.339 26 D HA 0.588 5.228 4.640 0.000 0.000 0.245 26 D C 1.033 177.326 176.300 -0.011 0.000 1.115 26 D CA 0.681 54.673 54.000 -0.013 0.000 0.917 26 D CB 1.105 41.884 40.800 -0.035 0.000 1.192 26 D HN 0.830 nan 8.370 nan 0.000 0.428 27 K N -0.711 119.688 120.400 -0.001 0.000 1.617 27 K HA 0.164 4.484 4.320 0.000 0.000 0.274 27 K C -0.793 175.818 176.600 0.017 0.000 0.689 27 K CA -0.928 55.360 56.287 0.001 0.000 0.367 27 K CB -0.064 32.437 32.500 0.002 0.000 2.461 27 K HN 0.215 nan 8.250 nan 0.000 0.857 28 K N 2.721 123.132 120.400 0.019 0.000 2.180 28 K HA 0.287 4.607 4.320 0.000 0.000 0.251 28 K C -2.252 174.373 176.600 0.042 0.000 1.014 28 K CA -1.055 55.248 56.287 0.027 0.000 0.913 28 K CB 0.023 32.530 32.500 0.012 0.000 1.008 28 K HN 0.307 nan 8.250 nan 0.000 0.490 29 P HA 0.106 nan 4.420 nan 0.000 0.280 29 P C -0.475 176.826 177.300 0.002 0.000 1.278 29 P CA -0.256 62.869 63.100 0.041 0.000 0.787 29 P CB 0.388 32.097 31.700 0.015 0.000 1.163 30 L N -0.379 120.834 121.223 -0.018 0.000 2.401 30 L HA 0.401 4.741 4.340 0.000 0.000 0.263 30 L C 0.577 177.392 176.870 -0.093 0.000 1.004 30 L CA -0.862 53.959 54.840 -0.032 0.000 0.881 30 L CB 1.281 43.342 42.059 0.003 0.000 1.219 30 L HN 0.223 nan 8.230 nan 0.000 0.441 31 R N 2.134 122.518 120.500 -0.193 0.000 2.457 31 R HA 0.304 4.644 4.340 0.000 0.000 0.335 31 R C -0.856 175.177 176.300 -0.445 0.000 1.003 31 R CA 0.616 56.412 56.100 -0.507 0.000 1.003 31 R CB 0.045 30.030 30.300 -0.525 0.000 0.950 31 R HN 0.521 nan 8.270 nan 0.000 0.428 32 T N 4.019 118.382 114.554 -0.319 0.000 2.956 32 T HA 0.246 4.596 4.350 0.000 0.000 0.312 32 T C 0.041 174.648 174.700 -0.156 0.000 1.151 32 T CA -0.689 61.335 62.100 -0.126 0.000 1.024 32 T CB 0.835 69.752 68.868 0.083 0.000 1.140 32 T HN 0.611 nan 8.240 nan 0.000 0.473 33 W N 1.091 122.514 121.300 0.206 0.000 3.127 33 W HA 0.107 4.767 4.660 0.000 0.000 0.344 33 W C 1.431 178.005 176.519 0.092 0.000 1.151 33 W CA -0.410 56.986 57.345 0.086 0.000 1.765 33 W CB 0.082 29.556 29.460 0.023 0.000 1.085 33 W HN 0.744 nan 8.180 nan 0.000 0.596 34 S N 1.390 117.300 115.700 0.351 0.000 3.033 34 S HA -0.035 4.435 4.470 0.000 0.000 0.258 34 S C 1.499 176.207 174.600 0.179 0.000 1.207 34 S CA -0.282 58.075 58.200 0.261 0.000 1.248 34 S CB -0.654 62.689 63.200 0.237 0.000 0.932 34 S HN 0.396 nan 8.310 nan 0.000 0.472 35 R N 1.962 122.555 120.500 0.155 0.000 2.170 35 R HA -0.150 4.190 4.340 0.000 0.000 0.242 35 R C 1.729 178.112 176.300 0.138 0.000 1.145 35 R CA 1.432 57.604 56.100 0.120 0.000 0.984 35 R CB -0.769 29.585 30.300 0.089 0.000 0.869 35 R HN 0.620 nan 8.270 nan 0.000 0.455 36 R N 1.005 121.600 120.500 0.158 0.000 2.391 36 R HA 0.217 4.557 4.340 0.000 0.000 0.225 36 R C -0.441 175.991 176.300 0.221 0.000 1.079 36 R CA 0.086 56.291 56.100 0.175 0.000 1.147 36 R CB 0.236 30.646 30.300 0.183 0.000 1.103 36 R HN -0.034 nan 8.270 nan 0.000 0.499 37 S N 1.445 117.253 115.700 0.180 0.000 2.472 37 S HA 0.226 4.696 4.470 0.000 0.000 0.303 37 S C 0.018 174.732 174.600 0.189 0.000 1.099 37 S CA -0.741 57.552 58.200 0.156 0.000 1.077 37 S CB 1.894 65.135 63.200 0.067 0.000 1.031 37 S HN 0.369 nan 8.310 nan 0.000 0.487 38 T N 1.332 116.016 114.554 0.217 0.000 2.856 38 T HA 0.442 4.792 4.350 0.000 0.000 0.306 38 T C 0.379 175.220 174.700 0.235 0.000 1.062 38 T CA -0.472 61.739 62.100 0.186 0.000 1.083 38 T CB -0.088 68.826 68.868 0.077 0.000 0.984 38 T HN 0.430 nan 8.240 nan 0.000 0.542 39 I N 1.026 121.673 120.570 0.128 0.000 2.532 39 I HA 0.472 4.642 4.170 0.000 0.000 0.292 39 I C -0.368 175.753 176.117 0.006 0.000 1.014 39 I CA -0.677 60.706 61.300 0.139 0.000 1.340 39 I CB 0.572 38.603 38.000 0.051 0.000 1.422 39 I HN 0.483 nan 8.210 nan 0.000 0.528 40 F N 4.030 123.982 119.950 0.003 0.000 2.593 40 F HA 0.408 4.935 4.527 0.000 0.000 0.320 40 F C -1.610 174.184 175.800 -0.009 0.000 1.060 40 F CA -1.869 56.130 58.000 -0.000 0.000 0.940 40 F CB 1.350 40.347 39.000 -0.005 0.000 1.268 40 F HN 0.287 nan 8.300 nan 0.000 0.475 41 P HA -0.104 nan 4.420 nan 0.000 0.230 41 P C 0.344 177.694 177.300 0.083 0.000 1.158 41 P CA 1.383 64.531 63.100 0.080 0.000 0.769 41 P CB -0.195 31.538 31.700 0.054 0.000 0.807 42 N N 0.715 119.487 118.700 0.120 0.000 2.331 42 N HA -0.090 4.650 4.740 0.000 0.000 0.180 42 N C 1.736 177.276 175.510 0.050 0.000 1.019 42 N CA 0.596 53.686 53.050 0.067 0.000 0.881 42 N CB -0.725 37.788 38.487 0.043 0.000 0.972 42 N HN 0.141 nan 8.380 nan 0.000 0.435 43 M N -0.275 119.368 119.600 0.072 0.000 2.453 43 M HA 0.330 4.810 4.480 0.000 0.000 0.239 43 M C 0.173 176.500 176.300 0.044 0.000 1.151 43 M CA -0.614 54.719 55.300 0.055 0.000 0.989 43 M CB -0.109 32.532 32.600 0.067 0.000 1.548 43 M HN -0.001 nan 8.290 nan 0.000 0.479 44 I N 3.583 124.174 120.570 0.035 0.000 2.919 44 I HA 0.051 4.221 4.170 0.000 0.000 0.299 44 I C 1.332 177.455 176.117 0.009 0.000 1.221 44 I CA 1.614 62.921 61.300 0.012 0.000 1.424 44 I CB 0.103 38.106 38.000 0.006 0.000 1.358 44 I HN 0.754 nan 8.210 nan 0.000 0.551 45 G N 6.091 114.897 108.800 0.011 0.000 2.283 45 G HA2 -0.228 3.732 3.960 0.000 0.000 0.280 45 G HA3 -0.228 3.732 3.960 0.000 0.000 0.280 45 G C 0.189 175.104 174.900 0.025 0.000 1.029 45 G CA 0.200 45.306 45.100 0.011 0.000 0.840 45 G HN 0.538 nan 8.290 nan 0.000 0.505 46 L N 0.170 121.441 121.223 0.081 0.000 2.439 46 L HA 0.525 4.865 4.340 0.000 0.000 0.259 46 L C 0.926 177.954 176.870 0.263 0.000 1.129 46 L CA 0.225 55.125 54.840 0.100 0.000 0.803 46 L CB 1.051 43.153 42.059 0.071 0.000 1.161 46 L HN 0.119 nan 8.230 nan 0.000 0.462 47 T N 4.447 119.139 114.554 0.230 0.000 2.782 47 T HA 0.519 4.869 4.350 0.000 0.000 0.298 47 T C 0.383 175.197 174.700 0.191 0.000 0.944 47 T CA -0.066 62.271 62.100 0.394 0.000 1.001 47 T CB -0.104 68.911 68.868 0.245 0.000 0.932 47 T HN 0.295 nan 8.240 nan 0.000 0.524 48 I N 1.017 121.642 120.570 0.092 0.000 3.436 48 I HA 0.909 5.079 4.170 0.000 0.000 0.300 48 I C -0.152 175.908 176.117 -0.095 0.000 1.131 48 I CA -1.705 59.587 61.300 -0.013 0.000 1.001 48 I CB 1.736 39.725 38.000 -0.019 0.000 1.305 48 I HN 0.529 nan 8.210 nan 0.000 0.494 49 A N 1.105 123.889 122.820 -0.060 0.000 2.491 49 A HA 0.701 5.021 4.320 0.000 0.000 0.293 49 A C -1.497 176.111 177.584 0.041 0.000 1.047 49 A CA -0.418 51.598 52.037 -0.035 0.000 0.735 49 A CB 1.298 20.286 19.000 -0.020 0.000 1.281 49 A HN 0.327 nan 8.150 nan 0.000 0.398 50 V N 3.658 123.524 119.914 -0.079 0.000 2.555 50 V HA 0.407 4.527 4.120 0.000 0.000 0.302 50 V C 0.206 176.012 176.094 -0.480 0.000 1.038 50 V CA -0.703 61.468 62.300 -0.215 0.000 0.887 50 V CB 1.655 33.425 31.823 -0.090 0.000 0.991 50 V HN 0.968 nan 8.190 nan 0.000 0.434 51 H N 5.359 123.849 119.070 -0.967 0.000 2.547 51 H HA 0.315 4.871 4.556 0.000 0.000 0.362 51 H C -0.037 175.123 175.328 -0.281 0.000 1.181 51 H CA 0.184 55.734 56.048 -0.829 0.000 1.376 51 H CB 1.392 30.621 29.762 -0.889 0.000 1.488 51 H HN 0.833 nan 8.280 nan 0.000 0.583 52 N N 2.006 120.612 118.700 -0.156 0.000 2.595 52 N HA 0.105 4.845 4.740 0.000 0.000 0.291 52 N C 0.894 176.451 175.510 0.078 0.000 1.706 52 N CA 0.258 53.315 53.050 0.011 0.000 0.867 52 N CB 0.455 38.904 38.487 -0.063 0.000 1.414 52 N HN 0.857 nan 8.380 nan 0.000 0.492 53 G N 2.023 111.024 108.800 0.335 0.000 2.900 53 G HA2 -0.428 3.532 3.960 0.000 0.000 0.223 53 G HA3 -0.428 3.532 3.960 0.000 0.000 0.223 53 G C 1.169 176.214 174.900 0.241 0.000 1.293 53 G CA 0.478 45.754 45.100 0.294 0.000 0.792 53 G HN 0.444 nan 8.290 nan 0.000 0.527 54 R N -0.635 119.853 120.500 -0.020 0.000 2.054 54 R HA 0.325 4.665 4.340 0.000 0.000 0.223 54 R C 1.409 177.580 176.300 -0.216 0.000 1.176 54 R CA 1.448 57.510 56.100 -0.063 0.000 0.934 54 R CB -0.224 30.032 30.300 -0.072 0.000 0.828 54 R HN 0.471 nan 8.270 nan 0.000 0.441 55 Q N -1.308 118.198 119.800 -0.491 0.000 2.781 55 Q HA 0.290 4.630 4.340 0.000 0.000 0.364 55 Q C -1.078 174.561 176.000 -0.601 0.000 0.717 55 Q CA -0.603 54.897 55.803 -0.506 0.000 0.884 55 Q CB 0.577 29.243 28.738 -0.120 0.000 1.208 55 Q HN 0.209 nan 8.270 nan 0.000 0.502 56 H N -0.439 118.430 119.070 -0.336 0.000 2.496 56 H HA 0.614 5.170 4.556 0.000 0.000 0.342 56 H C -0.365 174.851 175.328 -0.187 0.000 1.170 56 H CA -0.440 55.455 56.048 -0.255 0.000 1.274 56 H CB 1.314 30.937 29.762 -0.232 0.000 1.538 56 H HN 0.275 nan 8.280 nan 0.000 0.542 57 V N 0.093 119.961 119.914 -0.078 0.000 2.656 57 V HA 0.515 4.635 4.120 0.000 0.000 0.307 57 V C -2.741 173.267 176.094 -0.144 0.000 1.051 57 V CA -2.635 59.606 62.300 -0.099 0.000 0.893 57 V CB 2.166 33.928 31.823 -0.102 0.000 0.999 57 V HN 0.659 nan 8.190 nan 0.000 0.426 58 P HA 0.216 nan 4.420 nan 0.000 0.269 58 P C -0.264 176.623 177.300 -0.688 0.000 1.263 58 P CA 0.255 63.128 63.100 -0.378 0.000 0.813 58 P CB 0.915 32.456 31.700 -0.264 0.000 0.868 59 V N 2.003 121.511 119.914 -0.677 0.000 2.581 59 V HA 0.690 4.810 4.120 0.000 0.000 0.303 59 V C -0.728 174.926 176.094 -0.733 0.000 1.041 59 V CA -0.928 60.992 62.300 -0.634 0.000 0.907 59 V CB 1.433 33.090 31.823 -0.277 0.000 0.994 59 V HN 0.135 nan 8.190 nan 0.000 0.442 60 F N 2.140 122.031 119.950 -0.098 0.000 2.539 60 F HA 0.637 5.164 4.527 0.000 0.000 0.328 60 F C 0.202 175.914 175.800 -0.147 0.000 1.148 60 F CA -1.135 56.807 58.000 -0.096 0.000 0.940 60 F CB 1.501 40.458 39.000 -0.072 0.000 1.194 60 F HN 0.424 nan 8.300 nan 0.000 0.438 61 V N 2.433 122.365 119.914 0.029 0.000 3.209 61 V HA 0.201 4.321 4.120 0.000 0.000 0.305 61 V C 0.469 176.527 176.094 -0.059 0.000 1.127 61 V CA 0.486 62.745 62.300 -0.070 0.000 1.235 61 V CB 0.595 32.403 31.823 -0.025 0.000 0.987 61 V HN 0.932 nan 8.190 nan 0.000 0.499 62 T N 0.764 115.250 114.554 -0.113 0.000 2.804 62 T HA 0.216 4.566 4.350 0.000 0.000 0.290 62 T C 0.741 175.393 174.700 -0.081 0.000 1.099 62 T CA -0.160 61.889 62.100 -0.085 0.000 1.011 62 T CB 1.575 70.382 68.868 -0.102 0.000 1.291 62 T HN 0.809 nan 8.240 nan 0.000 0.523 63 D N 0.795 121.160 120.400 -0.060 0.000 2.120 63 D HA -0.187 4.453 4.640 0.000 0.000 0.191 63 D C 1.505 177.765 176.300 -0.066 0.000 0.994 63 D CA 2.239 56.209 54.000 -0.049 0.000 0.838 63 D CB 0.112 40.891 40.800 -0.034 0.000 0.976 63 D HN 0.604 nan 8.370 nan 0.000 0.447 64 E N 0.550 120.704 120.200 -0.076 0.000 2.285 64 E HA -0.052 4.298 4.350 0.000 0.000 0.194 64 E C 1.655 178.139 176.600 -0.194 0.000 0.997 64 E CA 0.116 56.458 56.400 -0.097 0.000 0.845 64 E CB -0.960 28.701 29.700 -0.065 0.000 0.782 64 E HN 0.332 nan 8.360 nan 0.000 0.491 65 M N 2.290 121.760 119.600 -0.217 0.000 3.705 65 M HA 0.054 4.534 4.480 0.000 0.000 0.191 65 M C -0.052 176.113 176.300 -0.224 0.000 1.570 65 M CA 0.160 55.266 55.300 -0.324 0.000 1.714 65 M CB -0.204 32.154 32.600 -0.404 0.000 1.148 65 M HN 0.176 nan 8.290 nan 0.000 0.547 66 V N -1.743 118.068 119.914 -0.172 0.000 3.161 66 V HA 0.375 4.495 4.120 0.000 0.000 0.221 66 V C 1.687 177.749 176.094 -0.052 0.000 1.296 66 V CA 0.839 63.078 62.300 -0.102 0.000 1.306 66 V CB -1.074 30.684 31.823 -0.109 0.000 1.171 66 V HN 0.475 nan 8.190 nan 0.000 0.513 67 G N 0.372 109.178 108.800 0.010 0.000 3.028 67 G HA2 0.085 4.045 3.960 0.000 0.000 0.205 67 G HA3 0.085 4.045 3.960 0.000 0.000 0.205 67 G C 0.452 175.536 174.900 0.306 0.000 1.182 67 G CA 0.195 45.353 45.100 0.097 0.000 0.860 67 G HN 0.725 nan 8.290 nan 0.000 0.507 68 H N -0.500 118.624 119.070 0.090 0.000 2.676 68 H HA 0.380 4.936 4.556 0.000 0.000 0.352 68 H C -0.276 175.167 175.328 0.192 0.000 1.193 68 H CA -1.164 54.986 56.048 0.169 0.000 1.243 68 H CB 1.529 31.526 29.762 0.391 0.000 1.751 68 H HN -0.125 nan 8.280 nan 0.000 0.567 69 K N 1.583 122.145 120.400 0.271 0.000 2.174 69 K HA 0.063 4.383 4.320 0.000 0.000 0.275 69 K C 0.721 177.509 176.600 0.314 0.000 1.015 69 K CA -0.455 55.962 56.287 0.218 0.000 0.933 69 K CB 1.733 34.304 32.500 0.117 0.000 1.025 69 K HN 0.352 nan 8.250 nan 0.000 0.463 70 L N 2.381 123.762 121.223 0.264 0.000 2.349 70 L HA -0.115 4.225 4.340 0.000 0.000 0.220 70 L C 1.811 178.826 176.870 0.241 0.000 1.130 70 L CA 1.730 56.728 54.840 0.264 0.000 0.791 70 L CB -0.432 41.717 42.059 0.149 0.000 0.918 70 L HN 0.932 nan 8.230 nan 0.000 0.444 71 G N -0.990 107.908 108.800 0.163 0.000 2.453 71 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 71 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 71 G C 1.207 176.123 174.900 0.026 0.000 1.147 71 G CA 0.438 45.592 45.100 0.088 0.000 0.802 71 G HN 0.634 nan 8.290 nan 0.000 0.535 72 E N -0.316 119.847 120.200 -0.063 0.000 2.505 72 E HA 0.100 4.450 4.350 0.000 0.000 0.197 72 E C 0.541 176.845 176.600 -0.492 0.000 1.111 72 E CA 0.127 56.353 56.400 -0.290 0.000 0.887 72 E CB -0.298 29.149 29.700 -0.421 0.000 0.913 72 E HN 0.503 nan 8.360 nan 0.000 0.517 73 F N 0.646 120.611 119.950 0.025 0.000 2.729 73 F HA 0.406 4.933 4.527 0.000 0.000 0.315 73 F C 0.490 176.279 175.800 -0.019 0.000 1.102 73 F CA -0.499 57.508 58.000 0.011 0.000 1.204 73 F CB 1.362 40.367 39.000 0.009 0.000 1.052 73 F HN 0.048 nan 8.300 nan 0.000 0.551 74 A N 2.294 125.172 122.820 0.096 0.000 2.483 74 A HA 0.540 4.860 4.320 0.000 0.000 0.308 74 A C -2.525 175.063 177.584 0.006 0.000 1.291 74 A CA -1.456 50.601 52.037 0.034 0.000 0.774 74 A CB -0.024 18.980 19.000 0.006 0.000 1.134 74 A HN -0.090 nan 8.150 nan 0.000 0.471 75 P HA 0.154 nan 4.420 nan 0.000 0.267 75 P C 0.291 177.591 177.300 -0.001 0.000 1.200 75 P CA 0.345 63.446 63.100 0.001 0.000 0.772 75 P CB 1.293 33.000 31.700 0.012 0.000 0.855 76 T N 1.279 115.836 114.554 0.005 0.000 3.156 76 T HA 0.058 4.408 4.350 0.000 0.000 0.236 76 T C 0.713 175.424 174.700 0.019 0.000 0.978 76 T CA 0.062 62.169 62.100 0.011 0.000 1.240 76 T CB -0.163 68.717 68.868 0.020 0.000 0.951 76 T HN 0.516 nan 8.240 nan 0.000 0.420 77 R N 2.571 123.085 120.500 0.023 0.000 2.537 77 R HA 0.372 4.712 4.340 0.000 0.000 0.280 77 R C -0.875 175.460 176.300 0.058 0.000 1.058 77 R CA 0.106 56.227 56.100 0.036 0.000 1.057 77 R CB -0.383 29.933 30.300 0.027 0.000 0.973 77 R HN 0.019 nan 8.270 nan 0.000 0.438 78 T N 3.379 117.972 114.554 0.065 0.000 2.744 78 T HA 0.122 4.472 4.350 0.000 0.000 0.291 78 T C -1.193 173.591 174.700 0.139 0.000 0.957 78 T CA -0.329 61.816 62.100 0.076 0.000 1.002 78 T CB 0.288 69.181 68.868 0.042 0.000 0.919 78 T HN 0.551 nan 8.240 nan 0.000 0.468 79 Y N 5.550 125.848 120.300 -0.002 0.000 2.447 79 Y HA 0.485 5.035 4.550 0.000 0.000 0.325 79 Y C 0.367 176.266 175.900 -0.001 0.000 0.976 79 Y CA -1.246 56.853 58.100 -0.002 0.000 1.280 79 Y CB 0.066 38.525 38.460 -0.003 0.000 1.104 79 Y HN 0.737 nan 8.280 nan 0.000 0.486 80 R N 0.000 120.338 120.500 -0.271 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.901 56.100 -0.332 0.000 0.921 80 R CB 0.000 29.921 30.300 -0.632 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535