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 3e1c_1_L 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 0.000 176.319 176.300 0.032 0.000 0.893 2 R CA 0.000 56.133 56.100 0.055 0.000 0.921 2 R CB 0.000 30.337 30.300 0.061 0.000 0.687 3 S N 1.005 116.721 115.700 0.026 0.000 2.653 3 S HA -0.038 4.432 4.470 0.000 0.000 0.233 3 S C 0.756 175.365 174.600 0.015 0.000 0.970 3 S CA 0.103 58.314 58.200 0.018 0.000 0.947 3 S CB -0.174 63.035 63.200 0.016 0.000 0.771 3 S HN 0.249 nan 8.310 nan 0.000 0.538 4 L N 2.664 123.898 121.223 0.019 0.000 2.505 4 L HA 0.237 4.578 4.340 0.000 0.000 0.275 4 L C 1.146 178.030 176.870 0.024 0.000 1.264 4 L CA 0.104 54.960 54.840 0.027 0.000 1.148 4 L CB -0.226 41.853 42.059 0.033 0.000 1.377 4 L HN 0.318 nan 8.230 nan 0.000 0.442 5 K N 0.505 120.912 120.400 0.012 0.000 2.400 5 K HA 0.124 4.444 4.320 0.000 0.000 0.194 5 K C 1.066 177.671 176.600 0.008 0.000 1.033 5 K CA 0.720 57.012 56.287 0.008 0.000 1.021 5 K CB 0.163 32.664 32.500 0.001 0.000 0.808 5 K HN 0.277 nan 8.250 nan 0.000 0.505 6 K N -0.622 119.784 120.400 0.009 0.000 2.613 6 K HA 0.253 4.573 4.320 0.000 0.000 0.209 6 K C -0.243 176.367 176.600 0.017 0.000 1.556 6 K CA 0.558 56.851 56.287 0.010 0.000 1.017 6 K CB 1.793 34.294 32.500 0.002 0.000 1.291 6 K HN 0.298 nan 8.250 nan 0.000 0.629 7 G N 1.528 110.345 108.800 0.028 0.000 2.315 7 G HA2 0.257 4.217 3.960 0.000 0.000 0.294 7 G HA3 0.257 4.217 3.960 0.000 0.000 0.294 7 G C -2.976 171.970 174.900 0.077 0.000 1.300 7 G CA -0.869 44.256 45.100 0.042 0.000 0.843 7 G HN -0.218 nan 8.290 nan 0.000 0.527 8 P HA 0.433 nan 4.420 nan 0.000 0.268 8 P C -0.934 176.522 177.300 0.261 0.000 1.189 8 P CA 0.250 63.426 63.100 0.128 0.000 0.771 8 P CB 0.315 32.066 31.700 0.086 0.000 0.822 9 F N 1.451 121.432 119.950 0.053 0.000 2.980 9 F HA 0.662 5.189 4.527 0.000 0.000 0.335 9 F C -0.828 175.019 175.800 0.079 0.000 1.210 9 F CA -0.989 57.048 58.000 0.061 0.000 0.986 9 F CB 0.744 39.761 39.000 0.028 0.000 1.469 9 F HN 0.263 nan 8.300 nan 0.000 0.519 10 I N -1.000 119.081 120.570 -0.815 0.000 3.174 10 I HA 0.517 4.687 4.170 0.000 0.000 0.313 10 I C -1.603 174.247 176.117 -0.444 0.000 1.155 10 I CA -1.011 59.944 61.300 -0.574 0.000 0.977 10 I CB 2.054 39.669 38.000 -0.642 0.000 1.248 10 I HN 0.345 nan 8.210 nan 0.000 0.453 11 D N 2.875 123.131 120.400 -0.240 0.000 2.338 11 D HA 0.140 4.781 4.640 0.000 0.000 0.255 11 D C 1.136 177.283 176.300 -0.255 0.000 1.237 11 D CA -0.198 53.694 54.000 -0.181 0.000 0.883 11 D CB 1.095 41.870 40.800 -0.043 0.000 1.087 11 D HN 0.501 nan 8.370 nan 0.000 0.485 12 L N 4.086 125.124 121.223 -0.309 0.000 2.042 12 L HA -0.219 4.121 4.340 0.000 0.000 0.210 12 L C 1.064 177.770 176.870 -0.274 0.000 1.076 12 L CA 2.106 56.741 54.840 -0.342 0.000 0.749 12 L CB -0.454 41.402 42.059 -0.339 0.000 0.893 12 L HN 0.675 nan 8.230 nan 0.000 0.432 13 H N -0.933 118.100 119.070 -0.061 0.000 2.462 13 H HA -0.096 4.460 4.556 0.000 0.000 0.292 13 H C 2.211 177.513 175.328 -0.044 0.000 1.049 13 H CA 0.937 56.962 56.048 -0.039 0.000 1.334 13 H CB 0.316 30.076 29.762 -0.003 0.000 1.404 13 H HN 0.298 nan 8.280 nan 0.000 0.544 14 L N 0.498 121.759 121.223 0.064 0.000 1.961 14 L HA -0.181 4.160 4.340 0.000 0.000 0.210 14 L C 1.794 178.630 176.870 -0.056 0.000 1.072 14 L CA 1.313 56.160 54.840 0.013 0.000 0.749 14 L CB -0.226 41.827 42.059 -0.010 0.000 0.889 14 L HN 0.275 nan 8.230 nan 0.000 0.432 15 L N -0.369 120.762 121.223 -0.154 0.000 2.187 15 L HA -0.263 4.077 4.340 0.000 0.000 0.213 15 L C 2.508 179.289 176.870 -0.149 0.000 1.100 15 L CA 1.116 55.829 54.840 -0.212 0.000 0.765 15 L CB -0.751 41.038 42.059 -0.450 0.000 0.904 15 L HN 0.323 nan 8.230 nan 0.000 0.437 16 K N 0.815 121.148 120.400 -0.112 0.000 2.360 16 K HA -0.167 4.153 4.320 0.000 0.000 0.201 16 K C 1.325 177.911 176.600 -0.025 0.000 1.046 16 K CA 1.275 57.527 56.287 -0.057 0.000 0.940 16 K CB 0.163 32.648 32.500 -0.024 0.000 0.748 16 K HN 0.366 nan 8.250 nan 0.000 0.465 17 K N -1.076 119.314 120.400 -0.018 0.000 2.477 17 K HA 0.077 4.397 4.320 0.000 0.000 0.208 17 K C 1.099 177.697 176.600 -0.003 0.000 1.117 17 K CA -0.117 56.170 56.287 0.001 0.000 1.039 17 K CB 0.947 33.463 32.500 0.027 0.000 0.937 17 K HN -0.145 nan 8.250 nan 0.000 0.570 18 V N 2.405 122.307 119.914 -0.020 0.000 2.828 18 V HA -0.224 3.896 4.120 0.000 0.000 0.260 18 V C 1.552 177.640 176.094 -0.010 0.000 1.101 18 V CA 1.886 64.175 62.300 -0.019 0.000 1.123 18 V CB -0.313 31.489 31.823 -0.035 0.000 0.704 18 V HN 0.316 nan 8.190 nan 0.000 0.493 19 E N -0.915 119.279 120.200 -0.009 0.000 2.274 19 E HA -0.126 4.224 4.350 0.000 0.000 0.194 19 E C 1.942 178.542 176.600 0.000 0.000 0.996 19 E CA 0.534 56.931 56.400 -0.006 0.000 0.840 19 E CB 0.035 29.731 29.700 -0.007 0.000 0.772 19 E HN 0.437 nan 8.360 nan 0.000 0.491 20 K N -0.054 120.347 120.400 0.002 0.000 2.334 20 K HA 0.170 4.490 4.320 0.000 0.000 0.195 20 K C 1.713 178.316 176.600 0.005 0.000 1.045 20 K CA 0.450 56.740 56.287 0.004 0.000 1.004 20 K CB 0.603 33.106 32.500 0.004 0.000 0.837 20 K HN -0.008 nan 8.250 nan 0.000 0.510 21 A N 0.917 123.739 122.820 0.004 0.000 2.169 21 A HA -0.006 4.314 4.320 0.000 0.000 0.212 21 A C 1.925 179.511 177.584 0.004 0.000 1.153 21 A CA 0.508 52.547 52.037 0.003 0.000 0.756 21 A CB -0.108 18.893 19.000 0.001 0.000 0.813 21 A HN 0.055 nan 8.150 nan 0.000 0.471 22 V N 0.016 119.933 119.914 0.005 0.000 3.541 22 V HA 0.038 4.158 4.120 0.000 0.000 0.267 22 V C 0.987 177.088 176.094 0.011 0.000 1.213 22 V CA 0.801 63.107 62.300 0.009 0.000 1.149 22 V CB -0.349 31.481 31.823 0.011 0.000 0.822 22 V HN 0.631 nan 8.190 nan 0.000 0.462 23 E N 1.181 121.387 120.200 0.009 0.000 1.972 23 E HA 0.236 4.586 4.350 0.000 0.000 0.292 23 E C -0.370 176.236 176.600 0.010 0.000 1.193 23 E CA 0.364 56.770 56.400 0.009 0.000 1.228 23 E CB -0.557 29.148 29.700 0.008 0.000 1.167 23 E HN 0.555 nan 8.360 nan 0.000 0.479 24 S N 1.480 117.187 115.700 0.011 0.000 4.056 24 S HA -0.103 4.367 4.470 0.000 0.000 0.584 24 S C 0.828 175.436 174.600 0.014 0.000 0.697 24 S CA 0.047 58.254 58.200 0.012 0.000 1.339 24 S CB -1.430 61.776 63.200 0.011 0.000 0.765 24 S HN 0.807 nan 8.310 nan 0.000 0.764 25 G N 0.967 109.776 108.800 0.016 0.000 2.591 25 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 25 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 25 G C 0.714 175.628 174.900 0.022 0.000 1.113 25 G CA 1.240 46.351 45.100 0.018 0.000 0.740 25 G HN 0.737 nan 8.290 nan 0.000 0.569 26 D N 0.130 120.543 120.400 0.021 0.000 2.354 26 D HA 0.004 4.644 4.640 0.000 0.000 0.216 26 D C 1.411 177.726 176.300 0.025 0.000 0.970 26 D CA 0.597 54.612 54.000 0.024 0.000 0.905 26 D CB 0.157 40.968 40.800 0.019 0.000 0.903 26 D HN 0.352 nan 8.370 nan 0.000 0.508 27 K N 1.274 121.686 120.400 0.020 0.000 2.286 27 K HA 0.038 4.358 4.320 0.000 0.000 0.256 27 K C 0.735 177.346 176.600 0.018 0.000 0.999 27 K CA -0.353 55.944 56.287 0.017 0.000 0.908 27 K CB 0.539 33.046 32.500 0.011 0.000 0.981 27 K HN 0.091 nan 8.250 nan 0.000 0.500 28 K N 1.217 121.626 120.400 0.015 0.000 2.344 28 K HA 0.067 4.387 4.320 0.000 0.000 0.260 28 K C -2.285 174.312 176.600 -0.005 0.000 0.988 28 K CA -0.953 55.340 56.287 0.011 0.000 0.909 28 K CB -0.157 32.350 32.500 0.011 0.000 0.968 28 K HN 0.148 nan 8.250 nan 0.000 0.505 29 P HA 0.092 nan 4.420 nan 0.000 0.273 29 P C -0.677 176.600 177.300 -0.038 0.000 1.250 29 P CA -0.290 62.776 63.100 -0.056 0.000 0.793 29 P CB 0.448 32.097 31.700 -0.085 0.000 1.011 30 L N 0.728 121.921 121.223 -0.050 0.000 2.365 30 L HA 0.573 4.913 4.340 0.000 0.000 0.267 30 L C 0.756 177.599 176.870 -0.044 0.000 1.033 30 L CA -0.717 54.105 54.840 -0.028 0.000 0.802 30 L CB 0.887 42.931 42.059 -0.025 0.000 1.267 30 L HN 0.256 nan 8.230 nan 0.000 0.457 31 R N -0.309 120.174 120.500 -0.029 0.000 2.651 31 R HA 0.613 4.953 4.340 0.000 0.000 0.278 31 R C -1.260 174.924 176.300 -0.192 0.000 1.010 31 R CA -0.613 55.434 56.100 -0.089 0.000 0.896 31 R CB 2.369 32.570 30.300 -0.165 0.000 1.211 31 R HN 0.542 nan 8.270 nan 0.000 0.456 32 T N 0.421 114.736 114.554 -0.398 0.000 2.932 32 T HA 0.359 4.709 4.350 0.000 0.000 0.318 32 T C -0.441 174.044 174.700 -0.359 0.000 1.265 32 T CA -0.492 61.478 62.100 -0.217 0.000 1.036 32 T CB 0.935 69.796 68.868 -0.012 0.000 1.209 32 T HN 0.633 nan 8.240 nan 0.000 0.484 33 W N 1.513 122.863 121.300 0.084 0.000 2.777 33 W HA 0.115 4.775 4.660 0.000 0.000 0.260 33 W C 1.604 178.169 176.519 0.078 0.000 1.194 33 W CA 0.147 57.522 57.345 0.050 0.000 1.447 33 W CB -0.347 29.060 29.460 -0.088 0.000 1.009 33 W HN 0.778 nan 8.180 nan 0.000 0.613 34 S N 1.667 117.527 115.700 0.266 0.000 3.544 34 S HA 0.069 4.539 4.470 0.000 0.000 0.227 34 S C 1.156 175.823 174.600 0.112 0.000 1.387 34 S CA -0.126 58.178 58.200 0.173 0.000 1.182 34 S CB -0.498 62.802 63.200 0.167 0.000 1.243 34 S HN 0.227 nan 8.310 nan 0.000 0.467 35 R N 2.224 122.779 120.500 0.092 0.000 2.330 35 R HA -0.299 4.041 4.340 0.000 0.000 0.271 35 R C 2.286 178.607 176.300 0.035 0.000 1.206 35 R CA 1.823 57.948 56.100 0.042 0.000 1.032 35 R CB -0.513 29.807 30.300 0.033 0.000 0.881 35 R HN 0.672 nan 8.270 nan 0.000 0.489 36 R N 0.827 121.356 120.500 0.048 0.000 2.140 36 R HA -0.131 4.209 4.340 0.000 0.000 0.250 36 R C 0.067 176.380 176.300 0.021 0.000 1.150 36 R CA 1.754 57.878 56.100 0.039 0.000 0.966 36 R CB -0.454 29.884 30.300 0.062 0.000 0.869 36 R HN 0.190 nan 8.270 nan 0.000 0.445 37 S N 1.401 117.113 115.700 0.021 0.000 3.818 37 S HA -0.142 4.328 4.470 0.000 0.000 0.171 37 S C -0.153 174.438 174.600 -0.016 0.000 0.475 37 S CA 0.902 59.101 58.200 -0.002 0.000 1.379 37 S CB -0.796 62.406 63.200 0.002 0.000 1.480 37 S HN 0.641 nan 8.310 nan 0.000 0.313 38 T N 1.675 116.214 114.554 -0.024 0.000 2.882 38 T HA 0.765 5.115 4.350 0.000 0.000 0.287 38 T C 0.049 174.743 174.700 -0.010 0.000 0.992 38 T CA -1.015 61.077 62.100 -0.013 0.000 1.076 38 T CB 1.411 70.281 68.868 0.003 0.000 0.961 38 T HN 0.546 nan 8.240 nan 0.000 0.490 39 I N -1.009 119.587 120.570 0.043 0.000 2.722 39 I HA 0.519 4.689 4.170 0.000 0.000 0.295 39 I C -0.972 175.268 176.117 0.206 0.000 1.161 39 I CA -1.781 59.565 61.300 0.077 0.000 1.032 39 I CB 0.977 38.988 38.000 0.018 0.000 1.244 39 I HN 0.715 nan 8.210 nan 0.000 0.421 40 F N 4.781 124.708 119.950 -0.039 0.000 2.496 40 F HA 0.242 4.769 4.527 0.000 0.000 0.344 40 F C -0.764 175.027 175.800 -0.016 0.000 1.155 40 F CA -1.099 56.884 58.000 -0.028 0.000 1.302 40 F CB 0.952 39.933 39.000 -0.031 0.000 1.159 40 F HN 0.437 nan 8.300 nan 0.000 0.595 41 P HA -0.117 nan 4.420 nan 0.000 0.237 41 P C 0.619 177.957 177.300 0.063 0.000 1.178 41 P CA 0.828 63.959 63.100 0.053 0.000 0.766 41 P CB -0.159 31.540 31.700 -0.001 0.000 0.876 42 N N 0.322 119.084 118.700 0.103 0.000 2.453 42 N HA -0.145 4.595 4.740 0.000 0.000 0.183 42 N C 1.547 177.098 175.510 0.069 0.000 1.041 42 N CA 0.789 53.893 53.050 0.091 0.000 0.900 42 N CB -1.318 37.242 38.487 0.122 0.000 0.961 42 N HN 0.167 nan 8.380 nan 0.000 0.443 43 M N -0.278 119.364 119.600 0.070 0.000 2.460 43 M HA 0.053 4.533 4.480 0.000 0.000 0.263 43 M C 0.006 176.325 176.300 0.033 0.000 1.071 43 M CA 0.164 55.489 55.300 0.041 0.000 1.096 43 M CB -0.057 32.564 32.600 0.035 0.000 1.408 43 M HN 0.055 nan 8.290 nan 0.000 0.463 44 I N 0.695 121.286 120.570 0.035 0.000 2.668 44 I HA 0.054 4.224 4.170 0.000 0.000 0.285 44 I C 1.097 177.231 176.117 0.028 0.000 1.168 44 I CA 1.349 62.667 61.300 0.030 0.000 1.424 44 I CB 0.460 38.476 38.000 0.027 0.000 1.377 44 I HN 0.535 nan 8.210 nan 0.000 0.560 45 G N 5.001 113.820 108.800 0.032 0.000 2.201 45 G HA2 -0.152 3.808 3.960 0.000 0.000 0.212 45 G HA3 -0.152 3.808 3.960 0.000 0.000 0.212 45 G C -0.388 174.538 174.900 0.042 0.000 0.994 45 G CA 0.053 45.174 45.100 0.034 0.000 0.644 45 G HN 0.941 nan 8.290 nan 0.000 0.508 46 L N -2.057 119.188 121.223 0.038 0.000 2.183 46 L HA 1.044 5.384 4.340 0.000 0.000 0.253 46 L C -0.136 176.742 176.870 0.012 0.000 1.048 46 L CA -1.035 53.822 54.840 0.029 0.000 0.890 46 L CB 0.745 42.808 42.059 0.007 0.000 1.476 46 L HN -0.029 nan 8.230 nan 0.000 0.455 47 T N 1.978 116.497 114.554 -0.059 0.000 2.771 47 T HA 0.681 5.031 4.350 0.000 0.000 0.281 47 T C -0.825 173.729 174.700 -0.243 0.000 0.982 47 T CA 0.258 62.196 62.100 -0.270 0.000 0.978 47 T CB 0.890 69.573 68.868 -0.308 0.000 0.930 47 T HN 0.628 nan 8.240 nan 0.000 0.447 48 I N 3.684 124.079 120.570 -0.291 0.000 2.476 48 I HA 0.669 4.839 4.170 0.000 0.000 0.281 48 I C -0.254 175.728 176.117 -0.225 0.000 1.040 48 I CA -0.811 60.370 61.300 -0.198 0.000 1.094 48 I CB 0.414 38.341 38.000 -0.123 0.000 1.219 48 I HN 0.727 nan 8.210 nan 0.000 0.450 49 A N 6.281 128.984 122.820 -0.196 0.000 2.264 49 A HA 0.900 5.220 4.320 0.000 0.000 0.304 49 A C -0.886 176.489 177.584 -0.348 0.000 1.100 49 A CA -0.442 51.476 52.037 -0.198 0.000 0.839 49 A CB 1.101 20.079 19.000 -0.037 0.000 1.121 49 A HN 0.789 nan 8.150 nan 0.000 0.496 50 V N -0.413 119.160 119.914 -0.568 0.000 2.709 50 V HA 0.349 4.469 4.120 0.000 0.000 0.308 50 V C -0.298 175.127 176.094 -1.115 0.000 1.062 50 V CA -0.732 61.142 62.300 -0.711 0.000 0.901 50 V CB 1.256 32.896 31.823 -0.305 0.000 1.003 50 V HN 0.955 nan 8.190 nan 0.000 0.425 51 H N 4.427 122.776 119.070 -1.203 0.000 3.253 51 H HA 0.105 4.661 4.556 0.000 0.000 0.250 51 H C 1.320 176.498 175.328 -0.249 0.000 1.051 51 H CA 0.449 56.163 56.048 -0.557 0.000 1.458 51 H CB 0.504 30.089 29.762 -0.295 0.000 1.549 51 H HN 0.846 nan 8.280 nan 0.000 0.506 52 N N 2.668 121.138 118.700 -0.382 0.000 2.331 52 N HA -0.031 4.709 4.740 0.000 0.000 0.180 52 N C 1.430 176.750 175.510 -0.315 0.000 1.019 52 N CA 1.164 54.042 53.050 -0.286 0.000 0.881 52 N CB 0.050 38.425 38.487 -0.188 0.000 0.972 52 N HN 0.528 nan 8.380 nan 0.000 0.435 53 G N -0.702 107.812 108.800 -0.477 0.000 3.993 53 G HA2 0.179 4.139 3.960 0.000 0.000 0.294 53 G HA3 0.179 4.139 3.960 0.000 0.000 0.294 53 G C 0.960 175.618 174.900 -0.403 0.000 1.043 53 G CA -0.506 43.996 45.100 -0.997 0.000 0.839 53 G HN 0.137 nan 8.290 nan 0.000 0.516 54 R N -0.498 119.882 120.500 -0.200 0.000 2.070 54 R HA 0.064 4.404 4.340 0.000 0.000 0.233 54 R C 0.911 177.211 176.300 -0.001 0.000 1.137 54 R CA 0.929 56.985 56.100 -0.074 0.000 0.945 54 R CB -0.059 30.191 30.300 -0.083 0.000 0.845 54 R HN 0.254 nan 8.270 nan 0.000 0.430 55 Q N -0.698 119.098 119.800 -0.007 0.000 3.017 55 Q HA 0.244 4.584 4.340 0.000 0.000 0.299 55 Q C -1.020 175.037 176.000 0.094 0.000 1.046 55 Q CA -0.676 55.166 55.803 0.066 0.000 0.821 55 Q CB 1.324 30.088 28.738 0.044 0.000 1.481 55 Q HN 0.178 nan 8.270 nan 0.000 0.494 56 H N -0.103 118.973 119.070 0.010 0.000 2.691 56 H HA 0.473 5.029 4.556 0.000 0.000 0.281 56 H C -1.090 174.214 175.328 -0.041 0.000 1.121 56 H CA -0.198 55.830 56.048 -0.034 0.000 1.254 56 H CB 0.394 30.126 29.762 -0.050 0.000 1.390 56 H HN 0.038 nan 8.280 nan 0.000 0.491 57 V N 7.380 127.267 119.914 -0.045 0.000 2.406 57 V HA 0.223 4.343 4.120 0.000 0.000 0.272 57 V C -1.977 174.116 176.094 -0.002 0.000 1.043 57 V CA -1.683 60.627 62.300 0.016 0.000 0.915 57 V CB 1.214 33.062 31.823 0.042 0.000 0.988 57 V HN 0.721 nan 8.190 nan 0.000 0.466 58 P HA 0.241 nan 4.420 nan 0.000 0.282 58 P C -0.655 176.498 177.300 -0.246 0.000 1.274 58 P CA 0.029 63.015 63.100 -0.189 0.000 0.770 58 P CB 1.179 32.741 31.700 -0.230 0.000 0.867 59 V N 5.000 124.719 119.914 -0.325 0.000 2.630 59 V HA 0.406 4.527 4.120 0.000 0.000 0.305 59 V C -0.086 175.784 176.094 -0.374 0.000 1.046 59 V CA -0.411 61.762 62.300 -0.212 0.000 0.934 59 V CB 1.137 32.930 31.823 -0.051 0.000 1.003 59 V HN 0.321 nan 8.190 nan 0.000 0.451 60 F N 2.272 122.157 119.950 -0.108 0.000 2.434 60 F HA 0.395 4.922 4.527 0.000 0.000 0.355 60 F C 0.416 176.177 175.800 -0.065 0.000 1.115 60 F CA -0.655 57.295 58.000 -0.083 0.000 1.010 60 F CB 1.777 40.714 39.000 -0.104 0.000 1.234 60 F HN 0.206 nan 8.300 nan 0.000 0.439 61 V N 3.321 123.290 119.914 0.092 0.000 2.159 61 V HA -0.058 4.062 4.120 0.000 0.000 0.296 61 V C 1.334 177.467 176.094 0.064 0.000 1.762 61 V CA 0.634 62.968 62.300 0.057 0.000 1.708 61 V CB -1.692 30.146 31.823 0.025 0.000 1.484 61 V HN 0.981 nan 8.190 nan 0.000 0.512 62 T N -1.305 113.289 114.554 0.068 0.000 2.443 62 T HA -0.218 4.132 4.350 0.000 0.000 0.248 62 T C 0.931 175.646 174.700 0.025 0.000 1.247 62 T CA 1.847 63.972 62.100 0.041 0.000 1.261 62 T CB -0.053 68.825 68.868 0.017 0.000 0.867 62 T HN 0.537 nan 8.240 nan 0.000 0.394 63 D N -0.541 119.869 120.400 0.016 0.000 2.475 63 D HA 0.192 4.832 4.640 0.000 0.000 0.306 63 D C 0.721 177.027 176.300 0.009 0.000 1.304 63 D CA 0.013 54.020 54.000 0.010 0.000 0.862 63 D CB 0.816 41.618 40.800 0.004 0.000 1.306 63 D HN 0.620 nan 8.370 nan 0.000 0.494 64 E N -0.174 120.033 120.200 0.012 0.000 2.633 64 E HA 0.212 4.562 4.350 0.000 0.000 0.222 64 E C 0.457 177.067 176.600 0.017 0.000 0.899 64 E CA -0.115 56.291 56.400 0.011 0.000 1.292 64 E CB 1.375 31.079 29.700 0.008 0.000 1.257 64 E HN -0.002 nan 8.360 nan 0.000 0.626 65 M N 2.119 121.733 119.600 0.022 0.000 2.327 65 M HA -0.023 4.457 4.480 0.000 0.000 0.353 65 M C 0.807 177.124 176.300 0.030 0.000 1.539 65 M CA 0.913 56.231 55.300 0.030 0.000 1.039 65 M CB 0.600 33.219 32.600 0.033 0.000 1.967 65 M HN 0.159 nan 8.290 nan 0.000 0.459 66 V N 0.124 120.058 119.914 0.035 0.000 3.605 66 V HA 0.323 4.443 4.120 0.000 0.000 0.262 66 V C 0.661 176.782 176.094 0.046 0.000 1.741 66 V CA 0.537 62.855 62.300 0.031 0.000 1.097 66 V CB 0.072 31.906 31.823 0.017 0.000 0.934 66 V HN 0.848 nan 8.190 nan 0.000 0.373 67 G N -0.847 107.995 108.800 0.070 0.000 3.215 67 G HA2 0.496 4.456 3.960 0.000 0.000 0.236 67 G HA3 0.496 4.456 3.960 0.000 0.000 0.236 67 G C -0.228 174.783 174.900 0.184 0.000 1.029 67 G CA 0.481 45.640 45.100 0.098 0.000 0.909 67 G HN 0.637 nan 8.290 nan 0.000 0.543 68 H N 0.389 119.477 119.070 0.030 0.000 3.085 68 H HA 0.366 4.922 4.556 0.000 0.000 0.356 68 H C -0.334 175.016 175.328 0.037 0.000 1.178 68 H CA -0.965 55.103 56.048 0.034 0.000 1.214 68 H CB 1.520 31.302 29.762 0.033 0.000 1.881 68 H HN 0.102 nan 8.280 nan 0.000 0.538 69 K N 2.772 122.957 120.400 -0.359 0.000 2.559 69 K HA -0.069 4.251 4.320 0.000 0.000 0.279 69 K C 0.537 177.147 176.600 0.016 0.000 0.967 69 K CA -0.089 56.108 56.287 -0.150 0.000 1.000 69 K CB 0.796 33.194 32.500 -0.170 0.000 0.890 69 K HN 0.448 nan 8.250 nan 0.000 0.501 70 L N 3.273 124.508 121.223 0.020 0.000 2.353 70 L HA -0.033 4.308 4.340 0.000 0.000 0.220 70 L C 2.167 179.071 176.870 0.058 0.000 1.133 70 L CA 2.007 56.870 54.840 0.037 0.000 0.798 70 L CB -0.826 41.233 42.059 0.001 0.000 0.922 70 L HN 1.019 nan 8.230 nan 0.000 0.445 71 G N -1.189 107.647 108.800 0.060 0.000 2.516 71 G HA2 -0.282 3.678 3.960 0.000 0.000 0.221 71 G HA3 -0.282 3.678 3.960 0.000 0.000 0.221 71 G C 1.472 176.440 174.900 0.113 0.000 1.107 71 G CA 0.518 45.661 45.100 0.070 0.000 0.747 71 G HN 0.402 nan 8.290 nan 0.000 0.567 72 E N -0.725 119.579 120.200 0.172 0.000 2.409 72 E HA -0.023 4.327 4.350 0.000 0.000 0.198 72 E C 0.708 177.442 176.600 0.224 0.000 1.024 72 E CA 0.280 56.794 56.400 0.190 0.000 0.861 72 E CB -0.052 29.778 29.700 0.216 0.000 0.788 72 E HN 0.486 nan 8.360 nan 0.000 0.521 73 F N -0.497 119.476 119.950 0.040 0.000 2.724 73 F HA 0.351 4.878 4.527 0.000 0.000 0.310 73 F C 0.037 175.851 175.800 0.023 0.000 1.107 73 F CA -0.387 57.633 58.000 0.035 0.000 1.218 73 F CB 0.657 39.680 39.000 0.038 0.000 1.042 73 F HN -0.203 nan 8.300 nan 0.000 0.540 74 A N 2.776 125.577 122.820 -0.032 0.000 2.269 74 A HA 0.563 4.883 4.320 0.000 0.000 0.302 74 A C -2.428 175.103 177.584 -0.089 0.000 1.266 74 A CA -1.286 50.704 52.037 -0.078 0.000 0.894 74 A CB -0.453 18.517 19.000 -0.050 0.000 1.147 74 A HN 0.110 nan 8.150 nan 0.000 0.537 75 P HA 0.122 nan 4.420 nan 0.000 0.262 75 P C 0.858 178.046 177.300 -0.187 0.000 1.620 75 P CA -0.087 62.939 63.100 -0.123 0.000 1.089 75 P CB 0.649 32.248 31.700 -0.168 0.000 1.601 76 T N 1.345 115.796 114.554 -0.171 0.000 2.985 76 T HA -0.029 4.321 4.350 0.000 0.000 0.266 76 T C 0.747 175.283 174.700 -0.272 0.000 1.076 76 T CA 0.386 62.380 62.100 -0.177 0.000 1.135 76 T CB -0.124 68.717 68.868 -0.044 0.000 0.890 76 T HN 0.560 nan 8.240 nan 0.000 0.480 77 R N -1.108 119.086 120.500 -0.510 0.000 2.709 77 R HA 0.394 4.734 4.340 0.000 0.000 0.270 77 R C -1.594 174.306 176.300 -0.668 0.000 1.038 77 R CA -0.920 54.907 56.100 -0.454 0.000 0.872 77 R CB 0.053 30.180 30.300 -0.289 0.000 1.259 77 R HN -0.140 nan 8.270 nan 0.000 0.473 78 T N 2.637 116.975 114.554 -0.360 0.000 2.771 78 T HA 0.069 4.419 4.350 0.000 0.000 0.277 78 T C -0.133 174.456 174.700 -0.186 0.000 0.919 78 T CA 0.251 62.199 62.100 -0.254 0.000 1.163 78 T CB -0.472 68.322 68.868 -0.123 0.000 0.876 78 T HN 0.359 nan 8.240 nan 0.000 0.545 79 Y N 4.206 124.485 120.300 -0.036 0.000 2.922 79 Y HA 0.031 4.581 4.550 0.000 0.000 0.379 79 Y C 1.448 177.333 175.900 -0.025 0.000 1.057 79 Y CA -0.970 57.111 58.100 -0.032 0.000 1.687 79 Y CB -0.524 37.912 38.460 -0.040 0.000 1.707 79 Y HN 0.467 nan 8.280 nan 0.000 0.462 80 R N 0.000 120.553 120.500 0.089 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 56.132 56.100 0.053 0.000 0.921 80 R CB 0.000 30.330 30.300 0.051 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535