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 3kc4_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 0.208 2 R C 0.000 176.302 176.300 0.003 0.000 0.893 2 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 2 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 3 S N -0.987 114.714 115.700 0.002 0.000 3.127 3 S HA 0.355 4.825 4.470 0.000 0.000 0.314 3 S C -0.280 174.323 174.600 0.005 0.000 1.238 3 S CA -0.432 57.784 58.200 0.026 0.000 1.074 3 S CB 0.420 63.649 63.200 0.049 0.000 1.417 3 S HN 0.660 nan 8.310 nan 0.000 0.597 4 L N -2.259 118.978 121.223 0.022 0.000 3.174 4 L HA 0.650 4.990 4.340 0.000 0.000 0.283 4 L C -0.406 176.330 176.870 -0.224 0.000 1.187 4 L CA -0.816 54.000 54.840 -0.041 0.000 1.018 4 L CB -0.393 41.764 42.059 0.163 0.000 1.433 4 L HN 0.822 nan 8.230 nan 0.000 0.593 5 K N 0.477 120.858 120.400 -0.033 0.000 10.435 5 K HA -0.004 4.316 4.320 0.000 0.000 1.169 5 K C -1.081 175.710 176.600 0.319 0.000 2.278 5 K CA -0.421 55.898 56.287 0.052 0.000 0.775 5 K CB -0.534 31.886 32.500 -0.134 0.000 1.438 5 K HN 0.048 nan 8.250 nan 0.000 0.430 6 K N 1.417 121.968 120.400 0.252 0.000 2.447 6 K HA 0.309 4.629 4.320 0.000 0.000 0.281 6 K C 0.644 177.334 176.600 0.150 0.000 1.031 6 K CA 1.265 57.666 56.287 0.191 0.000 1.019 6 K CB 0.527 33.100 32.500 0.121 0.000 0.918 6 K HN 0.764 nan 8.250 nan 0.000 0.476 7 G N 3.975 112.836 108.800 0.102 0.000 2.782 7 G HA2 -0.195 3.765 3.960 0.000 0.000 0.228 7 G HA3 -0.195 3.765 3.960 0.000 0.000 0.228 7 G C -2.725 171.838 174.900 -0.561 0.000 1.372 7 G CA -1.049 43.996 45.100 -0.091 0.000 0.862 7 G HN 0.471 nan 8.290 nan 0.000 0.547 8 P HA 0.539 nan 4.420 nan 0.000 0.274 8 P C -0.577 175.941 177.300 -1.304 0.000 1.246 8 P CA -0.061 62.166 63.100 -1.456 0.000 0.795 8 P CB 0.341 31.183 31.700 -1.430 0.000 1.006 9 F N 0.704 120.460 119.950 -0.322 0.000 2.708 9 F HA 0.295 4.822 4.527 0.000 0.000 0.344 9 F C 1.291 177.023 175.800 -0.112 0.000 1.447 9 F CA -0.394 57.514 58.000 -0.154 0.000 1.140 9 F CB -0.040 38.909 39.000 -0.086 0.000 1.657 9 F HN 0.130 nan 8.300 nan 0.000 0.598 10 I N -2.882 117.591 120.570 -0.162 0.000 3.684 10 I HA 0.136 4.306 4.170 0.000 0.000 0.304 10 I C 0.307 176.424 176.117 0.001 0.000 1.278 10 I CA 0.058 61.322 61.300 -0.061 0.000 1.272 10 I CB -0.334 37.615 38.000 -0.085 0.000 1.029 10 I HN 0.196 nan 8.210 nan 0.000 0.458 11 D N 1.267 121.672 120.400 0.007 0.000 3.395 11 D HA -0.296 4.344 4.640 0.000 0.000 0.238 11 D C 0.118 176.461 176.300 0.071 0.000 1.741 11 D CA 1.457 55.505 54.000 0.079 0.000 1.135 11 D CB -0.450 40.465 40.800 0.192 0.000 0.767 11 D HN 0.347 nan 8.370 nan 0.000 0.934 12 L N -0.458 120.843 121.223 0.129 0.000 4.070 12 L HA 0.105 4.445 4.340 0.000 0.000 0.398 12 L C 1.049 178.016 176.870 0.162 0.000 1.215 12 L CA 0.449 55.350 54.840 0.102 0.000 1.332 12 L CB -0.055 42.038 42.059 0.056 0.000 1.499 12 L HN 0.602 nan 8.230 nan 0.000 0.613 13 H N -2.122 116.968 119.070 0.033 0.000 2.874 13 H HA 0.390 4.946 4.556 0.000 0.000 0.264 13 H C 0.905 176.269 175.328 0.060 0.000 1.007 13 H CA 0.570 56.643 56.048 0.042 0.000 1.207 13 H CB 0.379 30.165 29.762 0.040 0.000 1.487 13 H HN 0.197 nan 8.280 nan 0.000 0.505 14 L N -1.260 119.927 121.223 -0.059 0.000 3.122 14 L HA 0.413 4.753 4.340 0.000 0.000 0.274 14 L C 0.102 176.978 176.870 0.010 0.000 1.222 14 L CA -0.216 54.562 54.840 -0.104 0.000 1.028 14 L CB 1.014 42.963 42.059 -0.184 0.000 1.386 14 L HN 0.224 nan 8.230 nan 0.000 0.578 15 L N -0.703 120.549 121.223 0.049 0.000 3.443 15 L HA 0.396 4.736 4.340 0.000 0.000 0.339 15 L C 1.426 178.327 176.870 0.051 0.000 1.326 15 L CA 0.046 54.913 54.840 0.046 0.000 0.920 15 L CB 0.329 42.413 42.059 0.041 0.000 1.364 15 L HN 0.113 nan 8.230 nan 0.000 0.612 16 K N 0.416 120.852 120.400 0.059 0.000 2.026 16 K HA -0.019 4.301 4.320 0.000 0.000 0.208 16 K C 1.250 177.876 176.600 0.043 0.000 1.048 16 K CA 1.761 58.084 56.287 0.060 0.000 0.929 16 K CB 0.254 32.796 32.500 0.069 0.000 0.713 16 K HN 0.098 nan 8.250 nan 0.000 0.439 17 K N -0.578 119.845 120.400 0.037 0.000 2.477 17 K HA 0.173 4.494 4.320 0.000 0.000 0.208 17 K C 1.474 178.093 176.600 0.033 0.000 1.117 17 K CA 0.262 56.568 56.287 0.032 0.000 1.039 17 K CB 0.859 33.376 32.500 0.029 0.000 0.937 17 K HN -0.008 nan 8.250 nan 0.000 0.570 18 V N 2.302 122.237 119.914 0.035 0.000 2.407 18 V HA -0.246 3.874 4.120 0.000 0.000 0.248 18 V C 2.244 178.361 176.094 0.037 0.000 1.055 18 V CA 2.225 64.548 62.300 0.038 0.000 1.049 18 V CB -0.691 31.157 31.823 0.040 0.000 0.662 18 V HN 0.457 nan 8.190 nan 0.000 0.455 19 E N 0.894 121.114 120.200 0.034 0.000 2.409 19 E HA -0.208 4.142 4.350 0.000 0.000 0.198 19 E C 1.540 178.156 176.600 0.028 0.000 1.024 19 E CA 0.895 57.313 56.400 0.030 0.000 0.861 19 E CB -0.203 29.513 29.700 0.026 0.000 0.788 19 E HN 0.499 nan 8.360 nan 0.000 0.521 20 K N 0.421 120.838 120.400 0.028 0.000 2.358 20 K HA 0.297 4.617 4.320 0.000 0.000 0.197 20 K C 0.038 176.654 176.600 0.028 0.000 1.025 20 K CA 0.557 56.859 56.287 0.025 0.000 1.104 20 K CB 1.578 34.092 32.500 0.023 0.000 0.855 20 K HN 0.176 nan 8.250 nan 0.000 0.531 21 A N 0.195 123.035 122.820 0.032 0.000 3.306 21 A HA 0.160 4.480 4.320 0.000 0.000 0.236 21 A C 0.713 178.321 177.584 0.041 0.000 1.182 21 A CA -0.390 51.669 52.037 0.036 0.000 1.024 21 A CB -0.758 18.265 19.000 0.039 0.000 1.384 21 A HN 0.027 nan 8.150 nan 0.000 0.751 22 V N -1.689 118.250 119.914 0.040 0.000 2.343 22 V HA -0.052 4.068 4.120 0.000 0.000 0.247 22 V C 1.093 177.214 176.094 0.045 0.000 1.051 22 V CA 2.428 64.756 62.300 0.047 0.000 1.036 22 V CB -0.367 31.487 31.823 0.052 0.000 0.654 22 V HN 0.586 nan 8.190 nan 0.000 0.451 23 E N 0.221 120.443 120.200 0.037 0.000 2.630 23 E HA 0.281 4.631 4.350 0.000 0.000 0.218 23 E C 0.288 176.916 176.600 0.046 0.000 0.977 23 E CA -0.031 56.387 56.400 0.030 0.000 1.038 23 E CB 1.002 30.712 29.700 0.017 0.000 1.051 23 E HN 0.627 nan 8.360 nan 0.000 0.487 24 S N 0.301 116.031 115.700 0.050 0.000 2.687 24 S HA 0.483 4.953 4.470 0.000 0.000 0.283 24 S C 0.533 175.177 174.600 0.072 0.000 1.170 24 S CA -0.646 57.587 58.200 0.055 0.000 1.008 24 S CB 1.551 64.775 63.200 0.040 0.000 1.026 24 S HN 0.257 nan 8.310 nan 0.000 0.541 25 G N 0.259 109.101 108.800 0.070 0.000 2.630 25 G HA2 0.198 4.158 3.960 0.000 0.000 0.236 25 G HA3 0.198 4.158 3.960 0.000 0.000 0.236 25 G C -0.387 174.550 174.900 0.062 0.000 1.248 25 G CA -0.187 44.957 45.100 0.073 0.000 0.844 25 G HN 0.674 nan 8.290 nan 0.000 0.588 26 D N -1.108 119.330 120.400 0.063 0.000 2.399 26 D HA 0.290 4.930 4.640 0.000 0.000 0.241 26 D C 1.119 177.438 176.300 0.031 0.000 1.133 26 D CA 0.238 54.268 54.000 0.050 0.000 0.890 26 D CB 0.502 41.333 40.800 0.051 0.000 1.201 26 D HN 0.499 nan 8.370 nan 0.000 0.432 27 K N 0.185 120.601 120.400 0.027 0.000 2.612 27 K HA 0.205 4.525 4.320 0.000 0.000 0.177 27 K C -0.650 175.960 176.600 0.018 0.000 1.333 27 K CA -0.747 55.552 56.287 0.019 0.000 1.120 27 K CB 0.354 32.865 32.500 0.019 0.000 1.121 27 K HN 0.146 nan 8.250 nan 0.000 0.556 28 K N 1.718 122.130 120.400 0.020 0.000 2.554 28 K HA 0.153 4.473 4.320 0.000 0.000 0.292 28 K C -3.317 173.294 176.600 0.018 0.000 1.117 28 K CA -0.632 55.665 56.287 0.016 0.000 1.080 28 K CB 1.033 33.544 32.500 0.018 0.000 1.401 28 K HN -0.074 nan 8.250 nan 0.000 0.437 29 P HA 0.188 nan 4.420 nan 0.000 0.288 29 P C -0.538 176.760 177.300 -0.004 0.000 1.363 29 P CA -0.637 62.468 63.100 0.009 0.000 0.837 29 P CB 0.683 32.382 31.700 -0.001 0.000 0.981 30 L N 4.560 125.788 121.223 0.008 0.000 2.638 30 L HA 0.071 4.411 4.340 0.000 0.000 0.273 30 L C 0.942 177.805 176.870 -0.010 0.000 1.147 30 L CA 0.110 54.954 54.840 0.007 0.000 0.941 30 L CB -0.537 41.533 42.059 0.019 0.000 1.251 30 L HN 0.294 nan 8.230 nan 0.000 0.479 31 R N 3.354 123.833 120.500 -0.036 0.000 2.637 31 R HA 0.011 4.351 4.340 0.000 0.000 0.331 31 R C -0.365 175.976 176.300 0.069 0.000 1.166 31 R CA 0.630 56.682 56.100 -0.080 0.000 0.993 31 R CB -0.487 29.775 30.300 -0.063 0.000 1.012 31 R HN 0.809 nan 8.270 nan 0.000 0.461 32 T N 1.648 116.268 114.554 0.110 0.000 3.005 32 T HA 0.058 4.408 4.350 0.000 0.000 0.323 32 T C 0.726 175.614 174.700 0.312 0.000 1.131 32 T CA -0.879 61.288 62.100 0.112 0.000 0.977 32 T CB 0.605 69.482 68.868 0.015 0.000 1.055 32 T HN 0.637 nan 8.240 nan 0.000 0.562 33 W N 3.208 124.592 121.300 0.140 0.000 2.678 33 W HA 0.211 4.871 4.660 0.000 0.000 0.256 33 W C 0.746 177.247 176.519 -0.030 0.000 1.280 33 W CA -0.225 57.140 57.345 0.033 0.000 1.345 33 W CB -0.185 29.225 29.460 -0.083 0.000 1.118 33 W HN 0.578 nan 8.180 nan 0.000 0.629 34 S N 0.851 116.679 115.700 0.213 0.000 2.564 34 S HA 0.141 4.611 4.470 0.000 0.000 0.278 34 S C 1.060 175.724 174.600 0.106 0.000 1.333 34 S CA -0.095 58.189 58.200 0.140 0.000 1.048 34 S CB 0.799 64.013 63.200 0.025 0.000 0.900 34 S HN 0.223 nan 8.310 nan 0.000 0.505 35 R N 2.351 122.915 120.500 0.107 0.000 2.362 35 R HA 0.207 4.547 4.340 0.000 0.000 0.227 35 R C 0.905 177.237 176.300 0.054 0.000 0.905 35 R CA 0.055 56.200 56.100 0.076 0.000 1.067 35 R CB 0.233 30.568 30.300 0.059 0.000 1.078 35 R HN 0.529 nan 8.270 nan 0.000 0.516 36 R N 0.549 121.086 120.500 0.063 0.000 2.480 36 R HA 0.190 4.530 4.340 0.000 0.000 0.277 36 R C -0.196 176.144 176.300 0.067 0.000 1.008 36 R CA -0.112 56.027 56.100 0.065 0.000 1.090 36 R CB 0.670 31.024 30.300 0.090 0.000 1.234 36 R HN -0.051 nan 8.270 nan 0.000 0.549 37 S N 1.423 117.154 115.700 0.051 0.000 2.560 37 S HA 0.044 4.514 4.470 0.000 0.000 0.284 37 S C 0.697 175.344 174.600 0.078 0.000 1.327 37 S CA -0.149 58.082 58.200 0.053 0.000 1.055 37 S CB 1.065 64.292 63.200 0.044 0.000 0.868 37 S HN 0.341 nan 8.310 nan 0.000 0.506 38 T N -0.301 114.307 114.554 0.090 0.000 2.945 38 T HA 0.707 5.057 4.350 0.000 0.000 0.286 38 T C -0.307 174.473 174.700 0.133 0.000 1.025 38 T CA -0.927 61.245 62.100 0.120 0.000 1.039 38 T CB 0.477 69.423 68.868 0.130 0.000 1.068 38 T HN 0.449 nan 8.240 nan 0.000 0.497 39 I N 2.270 122.932 120.570 0.154 0.000 2.390 39 I HA 0.530 4.700 4.170 0.000 0.000 0.283 39 I C -0.986 175.243 176.117 0.185 0.000 1.016 39 I CA -0.692 60.686 61.300 0.130 0.000 1.151 39 I CB 0.718 38.779 38.000 0.102 0.000 1.293 39 I HN 0.630 nan 8.210 nan 0.000 0.458 40 F N 7.757 127.710 119.950 0.005 0.000 2.650 40 F HA 0.542 5.069 4.527 -0.000 0.000 0.320 40 F C -2.175 173.620 175.800 -0.010 0.000 1.091 40 F CA -2.273 55.728 58.000 0.002 0.000 0.962 40 F CB 2.690 41.690 39.000 0.000 0.000 1.363 40 F HN 0.141 nan 8.300 nan 0.000 0.482 41 P HA 0.173 nan 4.420 nan 0.000 0.271 41 P C -1.238 176.028 177.300 -0.058 0.000 1.535 41 P CA 1.075 63.967 63.100 -0.347 0.000 0.820 41 P CB -0.257 31.152 31.700 -0.485 0.000 1.606 42 N N -2.354 116.447 118.700 0.168 0.000 2.036 42 N HA 0.234 4.974 4.740 0.000 0.000 0.224 42 N C -0.055 175.550 175.510 0.159 0.000 1.381 42 N CA -0.045 53.120 53.050 0.192 0.000 0.746 42 N CB 0.355 39.005 38.487 0.271 0.000 1.213 42 N HN -0.033 nan 8.380 nan 0.000 0.524 43 M N 1.768 121.457 119.600 0.148 0.000 3.568 43 M HA 0.350 4.830 4.480 0.000 0.000 0.386 43 M C -1.445 174.878 176.300 0.040 0.000 1.765 43 M CA -0.325 55.031 55.300 0.095 0.000 0.568 43 M CB 0.531 33.198 32.600 0.111 0.000 1.428 43 M HN 0.105 nan 8.290 nan 0.000 0.493 44 I N -4.000 116.570 120.570 0.000 0.000 3.239 44 I HA 0.999 5.169 4.170 0.000 0.000 0.314 44 I C 0.966 177.054 176.117 -0.049 0.000 1.126 44 I CA -0.221 61.031 61.300 -0.079 0.000 0.973 44 I CB 1.649 39.584 38.000 -0.108 0.000 1.252 44 I HN 0.380 nan 8.210 nan 0.000 0.463 45 G N 0.831 109.573 108.800 -0.097 0.000 2.162 45 G HA2 -0.154 3.806 3.960 0.000 0.000 0.260 45 G HA3 -0.154 3.806 3.960 0.000 0.000 0.260 45 G C -0.312 174.716 174.900 0.213 0.000 0.976 45 G CA 0.573 45.751 45.100 0.130 0.000 0.655 45 G HN 0.660 nan 8.290 nan 0.000 0.533 46 L N -0.264 121.024 121.223 0.110 0.000 2.359 46 L HA 0.637 4.977 4.340 0.000 0.000 0.256 46 L C 0.498 177.443 176.870 0.124 0.000 1.026 46 L CA -0.507 54.408 54.840 0.124 0.000 0.828 46 L CB 2.293 44.393 42.059 0.068 0.000 1.406 46 L HN 0.208 nan 8.230 nan 0.000 0.413 47 T N -0.530 114.094 114.554 0.116 0.000 3.151 47 T HA 0.509 4.859 4.350 0.000 0.000 0.332 47 T C -0.174 174.562 174.700 0.060 0.000 1.245 47 T CA -0.335 61.823 62.100 0.096 0.000 1.019 47 T CB -0.836 68.083 68.868 0.085 0.000 1.109 47 T HN 0.285 nan 8.240 nan 0.000 0.621 48 I N 2.593 123.197 120.570 0.056 0.000 2.291 48 I HA 0.402 4.572 4.170 0.000 0.000 0.292 48 I C 0.829 176.987 176.117 0.068 0.000 1.064 48 I CA -0.922 60.409 61.300 0.051 0.000 1.269 48 I CB 0.674 38.702 38.000 0.046 0.000 1.418 48 I HN 0.636 nan 8.210 nan 0.000 0.485 49 A N 7.693 130.552 122.820 0.066 0.000 3.004 49 A HA 0.441 4.761 4.320 0.000 0.000 0.286 49 A C 0.393 178.093 177.584 0.193 0.000 1.632 49 A CA -0.548 51.546 52.037 0.095 0.000 1.339 49 A CB -0.620 18.382 19.000 0.004 0.000 1.136 49 A HN 0.631 nan 8.150 nan 0.000 0.577 50 V N 0.128 120.129 119.914 0.145 0.000 2.740 50 V HA 0.262 4.382 4.120 0.000 0.000 0.303 50 V C 0.437 176.577 176.094 0.077 0.000 1.054 50 V CA -0.243 62.134 62.300 0.128 0.000 1.106 50 V CB 0.086 31.960 31.823 0.084 0.000 0.957 50 V HN 0.749 nan 8.190 nan 0.000 0.486 51 H N 3.349 122.357 119.070 -0.104 0.000 2.497 51 H HA 0.560 5.116 4.556 0.000 0.000 0.348 51 H C 0.750 175.953 175.328 -0.208 0.000 1.335 51 H CA 0.147 55.984 56.048 -0.351 0.000 1.395 51 H CB 1.438 30.908 29.762 -0.487 0.000 1.658 51 H HN 0.998 nan 8.280 nan 0.000 0.613 52 N N -1.762 116.652 118.700 -0.476 0.000 1.899 52 N HA 0.192 4.932 4.740 0.000 0.000 0.223 52 N C 0.513 175.941 175.510 -0.138 0.000 1.411 52 N CA 0.382 53.311 53.050 -0.201 0.000 0.737 52 N CB 1.258 39.633 38.487 -0.187 0.000 1.100 52 N HN 0.664 nan 8.380 nan 0.000 0.527 53 G N 0.874 109.578 108.800 -0.159 0.000 3.617 53 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 53 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 53 G C 0.761 175.803 174.900 0.237 0.000 0.967 53 G CA 0.167 45.346 45.100 0.131 0.000 0.878 53 G HN 0.304 nan 8.290 nan 0.000 0.439 54 R N 0.444 120.875 120.500 -0.115 0.000 2.576 54 R HA 0.372 4.712 4.340 0.000 0.000 0.237 54 R C 0.283 176.419 176.300 -0.274 0.000 0.917 54 R CA 1.014 57.114 56.100 0.001 0.000 1.002 54 R CB 0.234 30.505 30.300 -0.049 0.000 1.428 54 R HN 0.473 nan 8.270 nan 0.000 0.603 55 Q N -0.178 119.051 119.800 -0.951 0.000 2.630 55 Q HA 0.317 4.657 4.340 0.000 0.000 0.295 55 Q C -1.564 173.743 176.000 -1.155 0.000 0.944 55 Q CA -1.009 54.340 55.803 -0.757 0.000 0.766 55 Q CB 1.606 30.142 28.738 -0.336 0.000 1.471 55 Q HN 0.174 nan 8.270 nan 0.000 0.416 56 H N -0.420 118.373 119.070 -0.463 0.000 2.637 56 H HA 0.665 5.221 4.556 0.000 0.000 0.363 56 H C -1.048 174.189 175.328 -0.151 0.000 1.131 56 H CA -0.824 55.063 56.048 -0.269 0.000 1.183 56 H CB 2.542 32.228 29.762 -0.127 0.000 1.637 56 H HN 0.402 nan 8.280 nan 0.000 0.531 57 V N 4.076 124.013 119.914 0.038 0.000 2.577 57 V HA 0.293 4.413 4.120 0.000 0.000 0.303 57 V C -2.396 173.741 176.094 0.072 0.000 1.042 57 V CA -1.606 60.714 62.300 0.034 0.000 0.872 57 V CB 2.370 34.204 31.823 0.018 0.000 0.998 57 V HN 0.630 nan 8.190 nan 0.000 0.423 58 P HA 0.560 nan 4.420 nan 0.000 0.298 58 P C -1.328 176.015 177.300 0.073 0.000 1.314 58 P CA -0.646 62.496 63.100 0.069 0.000 0.854 58 P CB 2.220 33.950 31.700 0.050 0.000 1.019 59 V N 3.636 123.597 119.914 0.078 0.000 2.409 59 V HA 0.236 4.356 4.120 0.000 0.000 0.290 59 V C -0.037 176.070 176.094 0.022 0.000 1.017 59 V CA -0.575 61.745 62.300 0.033 0.000 0.841 59 V CB 1.117 32.992 31.823 0.088 0.000 1.003 59 V HN 0.420 nan 8.190 nan 0.000 0.426 60 F N 6.840 126.745 119.950 -0.075 0.000 2.677 60 F HA 0.327 4.854 4.527 -0.000 0.000 0.358 60 F C 0.958 176.717 175.800 -0.068 0.000 1.266 60 F CA -0.614 57.349 58.000 -0.062 0.000 1.262 60 F CB -0.126 38.835 39.000 -0.065 0.000 1.684 60 F HN 0.537 nan 8.300 nan 0.000 0.671 61 V N 1.737 121.310 119.914 -0.568 0.000 3.005 61 V HA 0.097 4.217 4.120 0.000 0.000 0.287 61 V C 0.304 175.781 176.094 -1.030 0.000 1.344 61 V CA 0.333 62.287 62.300 -0.577 0.000 1.410 61 V CB -0.065 31.574 31.823 -0.308 0.000 0.913 61 V HN 0.695 nan 8.190 nan 0.000 0.525 62 T N 1.385 115.627 114.554 -0.520 0.000 2.762 62 T HA 0.323 4.673 4.350 0.000 0.000 0.301 62 T C 0.269 174.882 174.700 -0.145 0.000 1.299 62 T CA 0.275 62.167 62.100 -0.347 0.000 1.005 62 T CB 1.766 70.540 68.868 -0.158 0.000 1.377 62 T HN 0.985 nan 8.240 nan 0.000 0.504 63 D N 0.150 120.505 120.400 -0.075 0.000 2.348 63 D HA 0.014 4.654 4.640 0.000 0.000 0.216 63 D C 0.992 177.261 176.300 -0.052 0.000 0.970 63 D CA 0.932 54.891 54.000 -0.068 0.000 0.889 63 D CB 0.407 41.175 40.800 -0.054 0.000 0.912 63 D HN 0.313 nan 8.370 nan 0.000 0.524 64 E N -0.615 119.573 120.200 -0.020 0.000 2.558 64 E HA 0.174 4.524 4.350 0.000 0.000 0.205 64 E C 0.426 177.067 176.600 0.069 0.000 1.006 64 E CA 0.003 56.410 56.400 0.011 0.000 0.961 64 E CB 0.430 30.140 29.700 0.018 0.000 1.044 64 E HN 0.437 nan 8.360 nan 0.000 0.465 65 M N 0.289 119.929 119.600 0.066 0.000 2.589 65 M HA 0.044 4.524 4.480 0.000 0.000 0.344 65 M C 1.430 177.850 176.300 0.199 0.000 1.168 65 M CA -0.002 55.444 55.300 0.242 0.000 0.956 65 M CB 0.875 33.489 32.600 0.023 0.000 1.370 65 M HN -0.073 nan 8.290 nan 0.000 0.518 66 V N -2.708 117.236 119.914 0.050 0.000 3.141 66 V HA 0.111 4.231 4.120 0.000 0.000 0.265 66 V C 1.489 177.571 176.094 -0.020 0.000 1.126 66 V CA 1.660 63.962 62.300 0.004 0.000 1.141 66 V CB -1.271 30.503 31.823 -0.082 0.000 0.743 66 V HN 0.512 nan 8.190 nan 0.000 0.492 67 G N -0.547 108.183 108.800 -0.116 0.000 3.327 67 G HA2 0.365 4.325 3.960 0.000 0.000 0.240 67 G HA3 0.365 4.325 3.960 0.000 0.000 0.240 67 G C -0.023 174.457 174.900 -0.699 0.000 1.222 67 G CA -0.149 44.759 45.100 -0.321 0.000 0.871 67 G HN 0.714 nan 8.290 nan 0.000 0.525 68 H N -1.227 117.893 119.070 0.083 0.000 2.977 68 H HA 0.690 5.246 4.556 0.000 0.000 0.350 68 H C -0.679 174.745 175.328 0.160 0.000 1.238 68 H CA -0.863 55.276 56.048 0.151 0.000 1.124 68 H CB 1.818 31.698 29.762 0.196 0.000 1.866 68 H HN -0.190 nan 8.280 nan 0.000 0.550 69 K N 1.131 121.722 120.400 0.319 0.000 2.501 69 K HA 0.230 4.550 4.320 0.000 0.000 0.252 69 K C 0.254 176.960 176.600 0.177 0.000 0.934 69 K CA -0.489 55.910 56.287 0.186 0.000 0.797 69 K CB 2.747 35.288 32.500 0.068 0.000 1.270 69 K HN 0.451 nan 8.250 nan 0.000 0.431 70 L N 1.215 122.552 121.223 0.191 0.000 2.042 70 L HA -0.170 4.170 4.340 0.000 0.000 0.210 70 L C 2.225 179.151 176.870 0.094 0.000 1.076 70 L CA 2.238 57.226 54.840 0.246 0.000 0.749 70 L CB -0.287 41.864 42.059 0.154 0.000 0.893 70 L HN 0.992 nan 8.230 nan 0.000 0.432 71 G N -0.607 108.179 108.800 -0.025 0.000 2.503 71 G HA2 -0.291 3.669 3.960 0.000 0.000 0.221 71 G HA3 -0.291 3.669 3.960 0.000 0.000 0.221 71 G C 1.397 176.179 174.900 -0.197 0.000 1.131 71 G CA 0.889 45.946 45.100 -0.072 0.000 0.756 71 G HN 0.470 nan 8.290 nan 0.000 0.572 72 E N -0.377 119.538 120.200 -0.475 0.000 2.265 72 E HA -0.070 4.280 4.350 0.000 0.000 0.196 72 E C 1.071 177.296 176.600 -0.625 0.000 0.996 72 E CA 0.524 56.523 56.400 -0.669 0.000 0.832 72 E CB -0.178 28.797 29.700 -1.208 0.000 0.756 72 E HN 0.678 nan 8.360 nan 0.000 0.491 73 F N -0.077 119.878 119.950 0.010 0.000 2.684 73 F HA 0.356 4.883 4.527 -0.000 0.000 0.298 73 F C 0.534 176.331 175.800 -0.006 0.000 1.120 73 F CA -0.792 57.209 58.000 0.003 0.000 1.332 73 F CB 0.713 39.717 39.000 0.007 0.000 0.986 73 F HN -0.132 nan 8.300 nan 0.000 0.524 74 A N 1.018 123.863 122.820 0.042 0.000 2.356 74 A HA 0.753 5.073 4.320 0.000 0.000 0.323 74 A C -2.672 174.887 177.584 -0.041 0.000 1.119 74 A CA -1.982 50.052 52.037 -0.006 0.000 0.790 74 A CB 0.976 19.950 19.000 -0.044 0.000 1.273 74 A HN -0.133 nan 8.150 nan 0.000 0.452 75 P HA 0.137 nan 4.420 nan 0.000 0.280 75 P C 0.949 178.219 177.300 -0.049 0.000 1.244 75 P CA 0.142 63.220 63.100 -0.037 0.000 0.784 75 P CB 1.007 32.692 31.700 -0.024 0.000 0.913 76 T N 1.646 116.170 114.554 -0.051 0.000 2.746 76 T HA -0.128 4.222 4.350 0.000 0.000 0.267 76 T C 0.823 175.502 174.700 -0.035 0.000 1.039 76 T CA 0.821 62.889 62.100 -0.053 0.000 1.142 76 T CB -0.279 68.550 68.868 -0.065 0.000 0.866 76 T HN 0.652 nan 8.240 nan 0.000 0.444 77 R N -0.796 119.691 120.500 -0.022 0.000 2.752 77 R HA 0.577 4.917 4.340 0.000 0.000 0.271 77 R C -1.588 174.733 176.300 0.035 0.000 1.026 77 R CA -0.991 55.111 56.100 0.003 0.000 0.901 77 R CB 0.802 31.102 30.300 0.001 0.000 1.243 77 R HN -0.081 nan 8.270 nan 0.000 0.463 78 T N 0.944 115.537 114.554 0.065 0.000 2.882 78 T HA 0.485 4.835 4.350 0.000 0.000 0.287 78 T C -1.279 173.547 174.700 0.210 0.000 0.992 78 T CA -0.021 62.132 62.100 0.088 0.000 1.076 78 T CB 0.430 69.324 68.868 0.043 0.000 0.961 78 T HN 0.403 nan 8.240 nan 0.000 0.490 79 Y N 0.594 120.886 120.300 -0.013 0.000 2.725 79 Y HA 0.442 4.992 4.550 0.000 0.000 0.333 79 Y C -0.163 175.732 175.900 -0.007 0.000 1.242 79 Y CA -1.569 56.526 58.100 -0.009 0.000 1.059 79 Y CB 1.345 39.800 38.460 -0.008 0.000 1.306 79 Y HN 0.723 nan 8.280 nan 0.000 0.454 80 R N 0.000 120.222 120.500 -0.463 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.962 56.100 -0.230 0.000 0.921 80 R CB 0.000 30.126 30.300 -0.290 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535