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 3ofx_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 0.000 176.285 176.300 -0.025 0.000 0.893 2 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 2 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 3 S N -0.076 115.613 115.700 -0.018 0.000 5.096 3 S HA 0.184 4.654 4.470 0.000 0.000 0.162 3 S C 0.746 175.342 174.600 -0.007 0.000 1.106 3 S CA 0.020 58.211 58.200 -0.015 0.000 1.330 3 S CB -0.089 63.100 63.200 -0.018 0.000 1.881 3 S HN 0.006 nan 8.310 nan 0.000 0.584 4 L N 2.400 123.626 121.223 0.006 0.000 2.201 4 L HA 0.141 4.481 4.340 0.000 0.000 0.212 4 L C 1.197 178.079 176.870 0.019 0.000 1.105 4 L CA 1.620 56.472 54.840 0.020 0.000 0.775 4 L CB -0.683 41.409 42.059 0.056 0.000 0.913 4 L HN 0.386 nan 8.230 nan 0.000 0.440 5 K N -1.851 118.556 120.400 0.012 0.000 9.746 5 K HA -0.256 4.064 4.320 0.000 0.000 0.453 5 K C 0.473 177.082 176.600 0.016 0.000 0.567 5 K CA 1.700 57.992 56.287 0.010 0.000 1.620 5 K CB -1.271 31.233 32.500 0.006 0.000 0.787 5 K HN -0.062 nan 8.250 nan 0.000 1.126 6 K N 2.310 122.723 120.400 0.023 0.000 2.403 6 K HA 0.351 4.671 4.320 0.000 0.000 0.235 6 K C -0.286 176.341 176.600 0.046 0.000 1.142 6 K CA 0.837 57.141 56.287 0.028 0.000 1.114 6 K CB 0.635 33.149 32.500 0.024 0.000 1.777 6 K HN 0.687 nan 8.250 nan 0.000 0.424 7 G N 3.297 112.128 108.800 0.052 0.000 3.373 7 G HA2 -0.124 3.836 3.960 0.000 0.000 0.685 7 G HA3 -0.124 3.836 3.960 0.000 0.000 0.685 7 G C -2.754 172.218 174.900 0.120 0.000 1.166 7 G CA -1.219 43.928 45.100 0.079 0.000 1.063 7 G HN 0.176 nan 8.290 nan 0.000 0.481 8 P HA 0.529 nan 4.420 nan 0.000 0.271 8 P C -0.369 177.088 177.300 0.262 0.000 1.233 8 P CA -0.140 63.068 63.100 0.180 0.000 0.795 8 P CB 0.342 32.146 31.700 0.173 0.000 0.936 9 F N 1.448 121.457 119.950 0.098 0.000 2.565 9 F HA 0.684 5.211 4.527 0.000 0.000 0.313 9 F C -0.888 174.932 175.800 0.034 0.000 1.091 9 F CA -0.815 57.219 58.000 0.057 0.000 0.915 9 F CB 1.163 40.181 39.000 0.030 0.000 1.208 9 F HN 0.234 nan 8.300 nan 0.000 0.453 10 I N 1.884 121.970 120.570 -0.808 0.000 2.775 10 I HA 0.440 4.610 4.170 0.000 0.000 0.295 10 I C -1.408 174.206 176.117 -0.838 0.000 1.287 10 I CA -0.904 60.050 61.300 -0.577 0.000 1.029 10 I CB 1.965 39.724 38.000 -0.403 0.000 1.282 10 I HN 0.331 nan 8.210 nan 0.000 0.426 11 D N 4.203 124.310 120.400 -0.488 0.000 2.449 11 D HA 0.172 4.812 4.640 0.000 0.000 0.236 11 D C 1.131 177.110 176.300 -0.534 0.000 1.149 11 D CA 0.137 53.846 54.000 -0.485 0.000 0.878 11 D CB 1.693 42.163 40.800 -0.550 0.000 1.198 11 D HN 0.591 nan 8.370 nan 0.000 0.446 12 L N 1.711 122.677 121.223 -0.428 0.000 1.988 12 L HA -0.200 4.140 4.340 0.000 0.000 0.207 12 L C 2.432 179.156 176.870 -0.242 0.000 1.071 12 L CA 0.965 55.640 54.840 -0.274 0.000 0.744 12 L CB -0.585 41.402 42.059 -0.120 0.000 0.893 12 L HN 0.592 nan 8.230 nan 0.000 0.433 13 H N -0.320 118.729 119.070 -0.035 0.000 2.460 13 H HA -0.216 4.340 4.556 0.000 0.000 0.297 13 H C 2.090 177.412 175.328 -0.011 0.000 1.103 13 H CA 1.595 57.638 56.048 -0.008 0.000 1.292 13 H CB -0.360 29.417 29.762 0.026 0.000 1.376 13 H HN 0.315 nan 8.280 nan 0.000 0.531 14 L N 0.721 121.817 121.223 -0.212 0.000 2.249 14 L HA 0.050 4.390 4.340 0.000 0.000 0.207 14 L C 2.260 179.049 176.870 -0.135 0.000 1.090 14 L CA 0.748 55.532 54.840 -0.092 0.000 0.802 14 L CB -0.647 41.343 42.059 -0.116 0.000 0.947 14 L HN 0.198 nan 8.230 nan 0.000 0.453 15 L N -0.257 120.839 121.223 -0.212 0.000 2.141 15 L HA -0.128 4.212 4.340 0.000 0.000 0.209 15 L C 2.330 179.119 176.870 -0.135 0.000 1.094 15 L CA 1.719 56.426 54.840 -0.221 0.000 0.763 15 L CB -0.747 41.143 42.059 -0.283 0.000 0.908 15 L HN 0.254 nan 8.230 nan 0.000 0.437 16 K N -0.541 119.806 120.400 -0.089 0.000 2.097 16 K HA -0.132 4.188 4.320 0.000 0.000 0.205 16 K C 1.975 178.557 176.600 -0.030 0.000 1.050 16 K CA 1.241 57.501 56.287 -0.045 0.000 0.938 16 K CB -0.050 32.442 32.500 -0.014 0.000 0.718 16 K HN 0.334 nan 8.250 nan 0.000 0.442 17 K N 0.411 120.798 120.400 -0.022 0.000 2.283 17 K HA -0.070 4.250 4.320 0.000 0.000 0.202 17 K C 1.773 178.351 176.600 -0.037 0.000 1.048 17 K CA 0.755 57.033 56.287 -0.015 0.000 0.948 17 K CB 0.181 32.684 32.500 0.005 0.000 0.742 17 K HN -0.043 nan 8.250 nan 0.000 0.458 18 V N 1.112 120.990 119.914 -0.059 0.000 2.992 18 V HA -0.080 4.040 4.120 0.000 0.000 0.250 18 V C 1.764 177.828 176.094 -0.051 0.000 1.090 18 V CA 1.256 63.517 62.300 -0.064 0.000 1.101 18 V CB 0.062 31.827 31.823 -0.097 0.000 0.743 18 V HN 0.195 nan 8.190 nan 0.000 0.468 19 E N 0.079 120.249 120.200 -0.050 0.000 2.140 19 E HA -0.073 4.277 4.350 0.000 0.000 0.191 19 E C 2.039 178.624 176.600 -0.024 0.000 0.973 19 E CA 0.512 56.892 56.400 -0.034 0.000 0.829 19 E CB -0.072 29.607 29.700 -0.036 0.000 0.781 19 E HN 0.464 nan 8.360 nan 0.000 0.466 20 K N 0.988 121.374 120.400 -0.024 0.000 2.097 20 K HA 0.020 4.341 4.320 0.000 0.000 0.205 20 K C 0.869 177.458 176.600 -0.018 0.000 1.050 20 K CA 0.937 57.214 56.287 -0.017 0.000 0.938 20 K CB 0.066 32.559 32.500 -0.012 0.000 0.718 20 K HN -0.021 nan 8.250 nan 0.000 0.442 21 A N 1.454 124.259 122.820 -0.024 0.000 3.118 21 A HA 0.289 4.609 4.320 0.000 0.000 0.256 21 A C 0.370 177.938 177.584 -0.027 0.000 1.667 21 A CA -0.234 51.787 52.037 -0.027 0.000 1.338 21 A CB 0.091 19.069 19.000 -0.037 0.000 1.127 21 A HN 0.153 nan 8.150 nan 0.000 0.634 22 V N -0.666 119.236 119.914 -0.020 0.000 4.655 22 V HA 0.052 4.172 4.120 0.000 0.000 0.145 22 V C 1.788 177.876 176.094 -0.011 0.000 1.292 22 V CA 0.768 63.058 62.300 -0.016 0.000 1.119 22 V CB -0.011 31.804 31.823 -0.012 0.000 1.286 22 V HN 0.615 nan 8.190 nan 0.000 0.626 23 E N 0.841 121.036 120.200 -0.009 0.000 2.478 23 E HA -0.022 4.328 4.350 0.000 0.000 0.198 23 E C 1.245 177.841 176.600 -0.006 0.000 1.046 23 E CA 1.119 57.515 56.400 -0.006 0.000 0.870 23 E CB 0.073 29.770 29.700 -0.005 0.000 0.818 23 E HN 0.432 nan 8.360 nan 0.000 0.527 24 S N -0.040 115.655 115.700 -0.009 0.000 2.664 24 S HA 0.458 4.928 4.470 0.000 0.000 0.245 24 S C 0.012 174.606 174.600 -0.010 0.000 1.019 24 S CA 0.045 58.240 58.200 -0.008 0.000 0.996 24 S CB 0.506 63.701 63.200 -0.008 0.000 0.878 24 S HN 0.544 nan 8.310 nan 0.000 0.493 25 G N 3.124 111.917 108.800 -0.011 0.000 2.955 25 G HA2 -0.219 3.741 3.960 0.000 0.000 0.604 25 G HA3 -0.219 3.741 3.960 0.000 0.000 0.604 25 G C -0.248 174.641 174.900 -0.018 0.000 1.572 25 G CA -0.079 45.013 45.100 -0.012 0.000 1.016 25 G HN 0.472 nan 8.290 nan 0.000 0.569 26 D N 0.463 120.850 120.400 -0.023 0.000 2.315 26 D HA 0.601 5.241 4.640 0.000 0.000 0.275 26 D C 0.964 177.248 176.300 -0.025 0.000 1.218 26 D CA 0.860 54.840 54.000 -0.034 0.000 1.040 26 D CB 0.523 41.294 40.800 -0.049 0.000 1.123 26 D HN 1.184 nan 8.370 nan 0.000 0.541 27 K N -2.223 118.159 120.400 -0.029 0.000 3.250 27 K HA 0.208 4.528 4.320 0.000 0.000 0.454 27 K C -0.540 176.048 176.600 -0.021 0.000 0.646 27 K CA -0.864 55.411 56.287 -0.020 0.000 0.656 27 K CB 0.213 32.701 32.500 -0.020 0.000 1.484 27 K HN 0.216 nan 8.250 nan 0.000 0.600 28 K N 1.458 121.845 120.400 -0.021 0.000 2.179 28 K HA 0.345 4.665 4.320 0.000 0.000 0.238 28 K C -2.356 174.223 176.600 -0.034 0.000 1.033 28 K CA -1.915 54.359 56.287 -0.020 0.000 0.926 28 K CB 0.345 32.833 32.500 -0.019 0.000 1.151 28 K HN 0.368 nan 8.250 nan 0.000 0.492 29 P HA -0.036 nan 4.420 nan 0.000 0.256 29 P C -0.594 176.669 177.300 -0.062 0.000 1.189 29 P CA 0.008 63.081 63.100 -0.044 0.000 0.808 29 P CB 0.041 31.721 31.700 -0.033 0.000 0.793 30 L N 4.475 125.662 121.223 -0.060 0.000 2.503 30 L HA 0.026 4.366 4.340 0.000 0.000 0.287 30 L C 1.564 178.385 176.870 -0.081 0.000 1.252 30 L CA 1.119 55.925 54.840 -0.057 0.000 0.835 30 L CB -0.359 41.676 42.059 -0.041 0.000 1.099 30 L HN 0.314 nan 8.230 nan 0.000 0.516 31 R N 0.636 121.074 120.500 -0.103 0.000 2.422 31 R HA 0.505 4.845 4.340 0.000 0.000 0.307 31 R C -0.958 175.242 176.300 -0.167 0.000 1.004 31 R CA -0.374 55.602 56.100 -0.206 0.000 0.882 31 R CB 1.365 31.399 30.300 -0.442 0.000 1.164 31 R HN 0.826 nan 8.270 nan 0.000 0.489 32 T N -2.096 112.381 114.554 -0.129 0.000 2.906 32 T HA 0.420 4.771 4.350 0.000 0.000 0.295 32 T C 0.511 175.114 174.700 -0.161 0.000 1.075 32 T CA -0.819 61.278 62.100 -0.005 0.000 1.005 32 T CB 1.581 70.534 68.868 0.140 0.000 1.136 32 T HN 0.582 nan 8.240 nan 0.000 0.498 33 W N 0.168 121.549 121.300 0.135 0.000 3.127 33 W HA 0.231 4.891 4.660 0.000 0.000 0.344 33 W C 1.386 177.955 176.519 0.083 0.000 1.151 33 W CA -0.576 56.801 57.345 0.053 0.000 1.765 33 W CB 0.356 29.775 29.460 -0.069 0.000 1.085 33 W HN 0.666 nan 8.180 nan 0.000 0.596 34 S N 2.117 118.010 115.700 0.321 0.000 3.911 34 S HA 0.014 4.484 4.470 0.000 0.000 0.188 34 S C 1.344 176.037 174.600 0.155 0.000 1.147 34 S CA 0.053 58.391 58.200 0.230 0.000 0.961 34 S CB -0.418 62.886 63.200 0.174 0.000 1.582 34 S HN 0.208 nan 8.310 nan 0.000 0.458 35 R N 1.362 121.952 120.500 0.150 0.000 2.293 35 R HA -0.004 4.336 4.340 0.000 0.000 0.219 35 R C 1.689 178.049 176.300 0.100 0.000 1.091 35 R CA 0.949 57.115 56.100 0.109 0.000 1.004 35 R CB -0.138 30.221 30.300 0.097 0.000 0.865 35 R HN 0.537 nan 8.270 nan 0.000 0.469 36 R N 0.174 120.749 120.500 0.126 0.000 2.317 36 R HA 0.162 4.502 4.340 0.000 0.000 0.208 36 R C 0.060 176.468 176.300 0.179 0.000 0.914 36 R CA 0.022 56.204 56.100 0.137 0.000 1.060 36 R CB 0.571 30.961 30.300 0.149 0.000 1.015 36 R HN -0.099 nan 8.270 nan 0.000 0.498 37 S N 1.665 117.447 115.700 0.136 0.000 2.411 37 S HA 0.118 4.588 4.470 0.000 0.000 0.294 37 S C -0.062 174.607 174.600 0.114 0.000 1.115 37 S CA -0.272 57.985 58.200 0.096 0.000 1.071 37 S CB 1.325 64.523 63.200 -0.004 0.000 0.967 37 S HN 0.087 nan 8.310 nan 0.000 0.488 38 T N 5.093 119.741 114.554 0.156 0.000 2.793 38 T HA 0.109 4.459 4.350 0.000 0.000 0.289 38 T C 0.728 175.592 174.700 0.273 0.000 0.956 38 T CA 0.082 62.305 62.100 0.204 0.000 1.177 38 T CB -0.398 68.605 68.868 0.225 0.000 0.897 38 T HN 0.444 nan 8.240 nan 0.000 0.533 39 I N 4.308 125.029 120.570 0.251 0.000 2.741 39 I HA 0.031 4.201 4.170 0.000 0.000 0.288 39 I C 0.366 176.715 176.117 0.387 0.000 1.192 39 I CA 0.136 61.595 61.300 0.264 0.000 1.426 39 I CB 0.107 38.245 38.000 0.229 0.000 1.367 39 I HN 0.416 nan 8.210 nan 0.000 0.563 40 F N 8.259 128.225 119.950 0.027 0.000 2.378 40 F HA 0.325 4.852 4.527 0.000 0.000 0.325 40 F C -1.275 174.533 175.800 0.013 0.000 1.097 40 F CA -2.252 55.757 58.000 0.015 0.000 1.079 40 F CB 0.160 39.156 39.000 -0.005 0.000 1.240 40 F HN 0.302 nan 8.300 nan 0.000 0.519 41 P HA -0.136 nan 4.420 nan 0.000 0.220 41 P C 0.729 178.081 177.300 0.087 0.000 1.148 41 P CA 1.454 64.596 63.100 0.070 0.000 0.803 41 P CB -0.179 31.530 31.700 0.015 0.000 0.782 42 N N -1.241 117.546 118.700 0.145 0.000 2.626 42 N HA -0.064 4.676 4.740 0.000 0.000 0.193 42 N C 1.285 176.833 175.510 0.063 0.000 1.213 42 N CA 0.455 53.569 53.050 0.107 0.000 0.914 42 N CB -0.510 38.065 38.487 0.146 0.000 0.994 42 N HN 0.153 nan 8.380 nan 0.000 0.447 43 M N 0.014 119.653 119.600 0.065 0.000 2.571 43 M HA 0.240 4.720 4.480 0.000 0.000 0.259 43 M C 0.200 176.481 176.300 -0.032 0.000 1.205 43 M CA -0.217 55.089 55.300 0.010 0.000 1.138 43 M CB 0.469 33.085 32.600 0.028 0.000 1.329 43 M HN 0.081 nan 8.290 nan 0.000 0.503 44 I N 2.074 122.639 120.570 -0.009 0.000 2.906 44 I HA -0.133 4.037 4.170 0.000 0.000 0.301 44 I C 1.195 177.270 176.117 -0.070 0.000 1.221 44 I CA 1.132 62.413 61.300 -0.031 0.000 1.435 44 I CB -0.354 37.647 38.000 0.002 0.000 1.345 44 I HN 0.683 nan 8.210 nan 0.000 0.558 45 G N 4.681 113.394 108.800 -0.143 0.000 2.144 45 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 45 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 45 G C -0.044 174.634 174.900 -0.370 0.000 0.988 45 G CA -0.354 44.628 45.100 -0.197 0.000 0.659 45 G HN 0.479 nan 8.290 nan 0.000 0.522 46 L N -0.927 120.044 121.223 -0.420 0.000 2.902 46 L HA 0.820 5.160 4.340 0.000 0.000 0.229 46 L C 1.765 178.292 176.870 -0.572 0.000 1.324 46 L CA 0.106 54.716 54.840 -0.383 0.000 1.230 46 L CB 1.210 43.145 42.059 -0.206 0.000 2.134 46 L HN 0.303 nan 8.230 nan 0.000 0.567 47 T N -2.949 111.414 114.554 -0.317 0.000 3.407 47 T HA 0.241 4.591 4.350 0.000 0.000 0.308 47 T C -0.044 174.593 174.700 -0.105 0.000 0.919 47 T CA -0.465 61.497 62.100 -0.230 0.000 0.960 47 T CB -0.561 68.223 68.868 -0.139 0.000 1.193 47 T HN 0.242 nan 8.240 nan 0.000 0.568 48 I N 1.779 122.292 120.570 -0.095 0.000 3.352 48 I HA 0.303 4.473 4.170 0.000 0.000 0.344 48 I C 0.587 176.695 176.117 -0.015 0.000 1.229 48 I CA -0.709 60.564 61.300 -0.045 0.000 1.458 48 I CB -1.157 36.828 38.000 -0.025 0.000 1.321 48 I HN 0.379 nan 8.210 nan 0.000 0.494 49 A N 6.605 129.417 122.820 -0.013 0.000 2.280 49 A HA 0.678 4.998 4.320 0.000 0.000 0.320 49 A C -0.159 177.443 177.584 0.029 0.000 1.366 49 A CA -0.636 51.410 52.037 0.015 0.000 0.938 49 A CB 0.406 19.407 19.000 0.002 0.000 1.157 49 A HN 0.634 nan 8.150 nan 0.000 0.536 50 V N 3.584 123.506 119.914 0.013 0.000 2.432 50 V HA 0.111 4.231 4.120 0.000 0.000 0.275 50 V C 0.541 176.541 176.094 -0.158 0.000 1.043 50 V CA -0.326 61.951 62.300 -0.038 0.000 0.925 50 V CB 0.842 32.687 31.823 0.035 0.000 0.985 50 V HN 0.979 nan 8.190 nan 0.000 0.466 51 H N 4.944 123.701 119.070 -0.522 0.000 2.964 51 H HA 0.098 4.654 4.556 0.000 0.000 0.328 51 H C 0.974 176.180 175.328 -0.203 0.000 1.030 51 H CA 0.398 56.058 56.048 -0.647 0.000 1.445 51 H CB 0.646 29.883 29.762 -0.876 0.000 1.449 51 H HN 0.773 nan 8.280 nan 0.000 0.581 52 N N 2.922 121.427 118.700 -0.324 0.000 2.200 52 N HA 0.193 4.933 4.740 0.000 0.000 0.224 52 N C 0.932 176.405 175.510 -0.061 0.000 1.179 52 N CA 0.309 53.303 53.050 -0.094 0.000 0.877 52 N CB 1.125 39.567 38.487 -0.076 0.000 1.072 52 N HN 0.824 nan 8.380 nan 0.000 0.519 53 G N 1.820 110.533 108.800 -0.144 0.000 2.981 53 G HA2 -0.300 3.660 3.960 0.000 0.000 0.199 53 G HA3 -0.300 3.660 3.960 0.000 0.000 0.199 53 G C 1.094 175.994 174.900 0.000 0.000 1.586 53 G CA 0.118 45.286 45.100 0.112 0.000 1.162 53 G HN 0.432 nan 8.290 nan 0.000 0.538 54 R N -0.204 120.190 120.500 -0.177 0.000 2.237 54 R HA 0.622 4.962 4.340 0.000 0.000 0.195 54 R C 1.141 177.351 176.300 -0.149 0.000 0.956 54 R CA 0.931 56.981 56.100 -0.083 0.000 1.029 54 R CB 0.250 30.532 30.300 -0.029 0.000 0.972 54 R HN 0.411 nan 8.270 nan 0.000 0.493 55 Q N -0.113 119.459 119.800 -0.380 0.000 2.832 55 Q HA 0.218 4.558 4.340 0.000 0.000 0.322 55 Q C -1.569 174.218 176.000 -0.354 0.000 0.842 55 Q CA -0.835 54.854 55.803 -0.190 0.000 0.780 55 Q CB 1.639 30.359 28.738 -0.029 0.000 1.411 55 Q HN 0.271 nan 8.270 nan 0.000 0.490 56 H N 0.043 118.999 119.070 -0.191 0.000 2.581 56 H HA 0.410 4.966 4.556 0.000 0.000 0.308 56 H C -0.171 175.096 175.328 -0.103 0.000 1.040 56 H CA -0.444 55.498 56.048 -0.177 0.000 1.231 56 H CB 0.937 30.577 29.762 -0.203 0.000 1.396 56 H HN 0.248 nan 8.280 nan 0.000 0.467 57 V N 2.646 122.560 119.914 0.001 0.000 2.488 57 V HA 0.385 4.505 4.120 0.000 0.000 0.277 57 V C -2.361 173.758 176.094 0.041 0.000 1.046 57 V CA -2.123 60.191 62.300 0.023 0.000 0.986 57 V CB 0.892 32.730 31.823 0.025 0.000 0.989 57 V HN 0.543 nan 8.190 nan 0.000 0.475 58 P HA 0.285 nan 4.420 nan 0.000 0.268 58 P C -0.710 176.625 177.300 0.060 0.000 1.204 58 P CA 0.077 63.205 63.100 0.047 0.000 0.768 58 P CB 1.305 33.036 31.700 0.052 0.000 0.842 59 V N 3.200 123.146 119.914 0.053 0.000 2.888 59 V HA 0.366 4.486 4.120 0.000 0.000 0.309 59 V C -0.631 175.485 176.094 0.036 0.000 1.114 59 V CA -0.550 61.773 62.300 0.038 0.000 0.940 59 V CB 2.090 33.928 31.823 0.025 0.000 1.021 59 V HN 0.342 nan 8.190 nan 0.000 0.426 60 F N 3.740 123.611 119.950 -0.132 0.000 2.332 60 F HA 0.525 5.052 4.527 0.000 0.000 0.368 60 F C 0.521 176.230 175.800 -0.151 0.000 1.110 60 F CA -0.746 57.185 58.000 -0.114 0.000 1.087 60 F CB 1.509 40.448 39.000 -0.101 0.000 1.235 60 F HN 0.461 nan 8.300 nan 0.000 0.470 61 V N 2.874 122.692 119.914 -0.161 0.000 2.452 61 V HA 0.120 4.240 4.120 0.000 0.000 0.286 61 V C 0.424 176.496 176.094 -0.036 0.000 0.995 61 V CA -0.107 62.130 62.300 -0.104 0.000 1.116 61 V CB -0.817 30.950 31.823 -0.093 0.000 0.954 61 V HN 0.701 nan 8.190 nan 0.000 0.473 62 T N 3.543 118.072 114.554 -0.042 0.000 2.934 62 T HA 0.196 4.546 4.350 0.000 0.000 0.283 62 T C 1.058 175.759 174.700 0.001 0.000 1.005 62 T CA 0.103 62.201 62.100 -0.003 0.000 1.041 62 T CB 1.453 70.292 68.868 -0.050 0.000 1.042 62 T HN 0.913 nan 8.240 nan 0.000 0.505 63 D N 1.637 122.045 120.400 0.014 0.000 2.558 63 D HA -0.203 4.437 4.640 0.000 0.000 0.190 63 D C 0.769 177.078 176.300 0.016 0.000 1.047 63 D CA 1.956 55.965 54.000 0.014 0.000 0.880 63 D CB 0.178 40.985 40.800 0.011 0.000 0.926 63 D HN 0.671 nan 8.370 nan 0.000 0.465 64 E N -1.185 119.021 120.200 0.011 0.000 4.044 64 E HA 0.280 4.630 4.350 0.000 0.000 0.216 64 E C 0.002 176.618 176.600 0.026 0.000 1.104 64 E CA -0.031 56.387 56.400 0.029 0.000 1.383 64 E CB -0.340 29.379 29.700 0.033 0.000 1.195 64 E HN 0.272 nan 8.360 nan 0.000 0.442 65 M N 0.873 120.491 119.600 0.029 0.000 2.756 65 M HA 0.188 4.668 4.480 0.000 0.000 0.320 65 M C 0.271 176.686 176.300 0.192 0.000 1.245 65 M CA -0.099 55.239 55.300 0.064 0.000 0.972 65 M CB 0.573 33.154 32.600 -0.030 0.000 1.327 65 M HN 0.111 nan 8.290 nan 0.000 0.505 66 V N -0.586 119.440 119.914 0.186 0.000 2.283 66 V HA 0.006 4.126 4.120 0.000 0.000 0.239 66 V C 2.315 178.540 176.094 0.217 0.000 1.035 66 V CA 1.975 64.378 62.300 0.172 0.000 1.018 66 V CB -1.202 30.672 31.823 0.086 0.000 0.658 66 V HN 0.638 nan 8.190 nan 0.000 0.459 67 G N -0.916 108.022 108.800 0.230 0.000 2.653 67 G HA2 -0.115 3.845 3.960 0.000 0.000 0.212 67 G HA3 -0.115 3.845 3.960 0.000 0.000 0.212 67 G C 0.453 175.392 174.900 0.064 0.000 1.138 67 G CA 0.433 45.605 45.100 0.120 0.000 0.782 67 G HN 0.574 nan 8.290 nan 0.000 0.535 68 H N -0.852 118.275 119.070 0.094 0.000 2.585 68 H HA 0.557 5.113 4.556 0.000 0.000 0.338 68 H C 0.321 175.688 175.328 0.066 0.000 1.295 68 H CA -0.471 55.613 56.048 0.060 0.000 1.356 68 H CB 0.903 30.701 29.762 0.060 0.000 1.736 68 H HN -0.158 nan 8.280 nan 0.000 0.629 69 K N 0.613 121.085 120.400 0.120 0.000 2.106 69 K HA 0.231 4.551 4.320 0.000 0.000 0.246 69 K C 1.062 177.694 176.600 0.053 0.000 0.987 69 K CA -0.491 55.843 56.287 0.077 0.000 0.904 69 K CB 1.429 33.943 32.500 0.024 0.000 1.071 69 K HN 0.430 nan 8.250 nan 0.000 0.453 70 L N 0.591 121.875 121.223 0.101 0.000 2.179 70 L HA -0.047 4.293 4.340 0.000 0.000 0.208 70 L C 2.028 178.934 176.870 0.060 0.000 1.096 70 L CA 1.234 56.164 54.840 0.149 0.000 0.779 70 L CB -0.398 41.745 42.059 0.140 0.000 0.922 70 L HN 0.876 nan 8.230 nan 0.000 0.443 71 G N -0.388 108.420 108.800 0.014 0.000 2.625 71 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 71 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 71 G C 1.293 176.142 174.900 -0.086 0.000 1.132 71 G CA 0.177 45.275 45.100 -0.004 0.000 0.782 71 G HN 0.443 nan 8.290 nan 0.000 0.538 72 E N -0.529 119.521 120.200 -0.251 0.000 2.299 72 E HA 0.042 4.392 4.350 0.000 0.000 0.193 72 E C 0.906 177.239 176.600 -0.445 0.000 0.998 72 E CA 0.307 56.457 56.400 -0.417 0.000 0.851 72 E CB -0.030 29.291 29.700 -0.631 0.000 0.795 72 E HN 0.643 nan 8.360 nan 0.000 0.492 73 F N -0.121 119.851 119.950 0.037 0.000 2.641 73 F HA 0.341 4.868 4.527 0.000 0.000 0.302 73 F C 0.764 176.575 175.800 0.018 0.000 1.098 73 F CA -0.473 57.540 58.000 0.023 0.000 1.318 73 F CB 0.941 39.953 39.000 0.020 0.000 1.035 73 F HN -0.142 nan 8.300 nan 0.000 0.551 74 A N 1.569 124.454 122.820 0.109 0.000 3.204 74 A HA 0.419 4.739 4.320 0.000 0.000 0.327 74 A C -2.453 175.151 177.584 0.034 0.000 0.998 74 A CA -1.514 50.563 52.037 0.066 0.000 0.891 74 A CB -0.594 18.432 19.000 0.044 0.000 1.061 74 A HN -0.135 nan 8.150 nan 0.000 0.478 75 P HA -0.058 nan 4.420 nan 0.000 0.264 75 P C 0.898 178.213 177.300 0.025 0.000 1.173 75 P CA 1.038 64.157 63.100 0.032 0.000 0.761 75 P CB 0.824 32.552 31.700 0.047 0.000 0.794 76 T N 0.920 115.490 114.554 0.027 0.000 3.156 76 T HA 0.114 4.464 4.350 0.000 0.000 0.236 76 T C 0.822 175.545 174.700 0.038 0.000 0.978 76 T CA -0.167 61.950 62.100 0.028 0.000 1.240 76 T CB -0.098 68.791 68.868 0.035 0.000 0.951 76 T HN 0.222 nan 8.240 nan 0.000 0.420 77 R N 3.240 123.768 120.500 0.047 0.000 2.370 77 R HA 0.304 4.644 4.340 0.000 0.000 0.309 77 R C 0.205 176.563 176.300 0.096 0.000 1.059 77 R CA 0.211 56.349 56.100 0.063 0.000 0.981 77 R CB 0.482 30.820 30.300 0.062 0.000 0.972 77 R HN 0.565 nan 8.270 nan 0.000 0.437 78 T N 2.583 117.188 114.554 0.085 0.000 3.945 78 T HA 0.063 4.413 4.350 0.000 0.000 0.306 78 T C 0.417 175.175 174.700 0.097 0.000 1.475 78 T CA -0.772 61.381 62.100 0.088 0.000 1.177 78 T CB -0.512 68.378 68.868 0.036 0.000 1.272 78 T HN 0.517 nan 8.240 nan 0.000 0.930 79 Y N 2.308 122.613 120.300 0.007 0.000 2.142 79 Y HA 0.440 4.990 4.550 0.000 0.000 0.367 79 Y C 0.865 176.769 175.900 0.006 0.000 1.278 79 Y CA -0.719 57.385 58.100 0.007 0.000 1.724 79 Y CB 0.289 38.754 38.460 0.007 0.000 1.476 79 Y HN 0.806 nan 8.280 nan 0.000 0.685 80 R N 0.000 119.951 120.500 -0.915 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.560 56.100 -0.900 0.000 0.921 80 R CB 0.000 29.378 30.300 -1.537 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535