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 3pys_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 V N 1.755 121.660 119.914 -0.015 0.000 2.963 2 V HA 0.500 4.620 4.120 0.000 0.000 0.306 2 V C -0.313 175.753 176.094 -0.047 0.000 1.077 2 V CA 0.424 62.696 62.300 -0.048 0.000 1.124 2 V CB 0.737 32.521 31.823 -0.065 0.000 0.987 2 V HN 0.887 nan 8.190 nan 0.000 0.487 3 K N 4.526 124.880 120.400 -0.076 0.000 2.495 3 K HA 0.623 4.943 4.320 0.000 0.000 0.268 3 K C -1.492 175.059 176.600 -0.082 0.000 1.008 3 K CA -0.811 55.444 56.287 -0.053 0.000 0.882 3 K CB 2.321 34.805 32.500 -0.027 0.000 1.443 3 K HN 0.697 nan 8.250 nan 0.000 0.447 4 I N 3.142 123.686 120.570 -0.043 0.000 2.476 4 I HA 0.361 4.531 4.170 0.000 0.000 0.281 4 I C -0.245 175.861 176.117 -0.017 0.000 1.040 4 I CA -0.627 60.647 61.300 -0.043 0.000 1.094 4 I CB 1.463 39.459 38.000 -0.007 0.000 1.219 4 I HN 0.545 nan 8.210 nan 0.000 0.450 5 R N 4.429 124.919 120.500 -0.016 0.000 2.781 5 R HA 0.635 4.975 4.340 0.000 0.000 0.268 5 R C -1.996 174.321 176.300 0.028 0.000 1.047 5 R CA -0.998 55.104 56.100 0.003 0.000 0.925 5 R CB 1.376 31.687 30.300 0.018 0.000 1.246 5 R HN 0.198 nan 8.270 nan 0.000 0.456 6 L N 1.274 122.527 121.223 0.050 0.000 2.331 6 L HA 0.451 4.791 4.340 0.000 0.000 0.278 6 L C 0.012 177.018 176.870 0.226 0.000 1.106 6 L CA 0.138 55.063 54.840 0.142 0.000 0.824 6 L CB 1.350 43.495 42.059 0.143 0.000 1.142 6 L HN 0.823 nan 8.230 nan 0.000 0.443 7 A N 4.993 127.971 122.820 0.264 0.000 2.412 7 A HA 0.468 4.788 4.320 0.000 0.000 0.334 7 A C 0.450 178.264 177.584 0.384 0.000 1.419 7 A CA -0.678 51.549 52.037 0.318 0.000 0.930 7 A CB -0.065 19.193 19.000 0.429 0.000 1.149 7 A HN 0.717 nan 8.150 nan 0.000 0.515 8 R N 0.889 121.461 120.500 0.120 0.000 2.802 8 R HA 0.332 4.672 4.340 0.000 0.000 0.264 8 R C -1.096 175.302 176.300 0.164 0.000 0.996 8 R CA 1.317 57.347 56.100 -0.116 0.000 1.123 8 R CB 0.195 30.326 30.300 -0.282 0.000 0.996 8 R HN 0.601 nan 8.270 nan 0.000 0.444 9 F N -1.055 118.823 119.950 -0.120 0.000 2.858 9 F HA 0.353 4.881 4.527 0.000 0.000 0.319 9 F C 0.073 175.869 175.800 -0.007 0.000 1.166 9 F CA 0.156 58.140 58.000 -0.028 0.000 0.899 9 F CB 1.558 40.574 39.000 0.028 0.000 1.332 9 F HN 0.807 nan 8.300 nan 0.000 0.461 10 G N 1.973 110.882 108.800 0.182 0.000 2.880 10 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 10 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 10 G C -0.178 174.767 174.900 0.074 0.000 1.505 10 G CA -0.435 44.725 45.100 0.100 0.000 1.057 10 G HN 0.902 nan 8.290 nan 0.000 0.599 11 S N 0.771 116.504 115.700 0.055 0.000 2.960 11 S HA -0.017 4.454 4.470 0.000 0.000 0.256 11 S C 1.167 175.785 174.600 0.029 0.000 1.474 11 S CA 0.827 59.048 58.200 0.035 0.000 1.020 11 S CB 0.203 63.432 63.200 0.048 0.000 0.870 11 S HN 0.932 nan 8.310 nan 0.000 0.530 12 K N 0.383 120.785 120.400 0.004 0.000 2.412 12 K HA -0.039 4.281 4.320 0.000 0.000 0.281 12 K C 0.176 176.807 176.600 0.051 0.000 1.027 12 K CA 0.051 56.306 56.287 -0.053 0.000 0.989 12 K CB -0.034 32.412 32.500 -0.090 0.000 0.935 12 K HN 0.688 nan 8.250 nan 0.000 0.475 13 H N 0.291 119.388 119.070 0.045 0.000 3.898 13 H HA -0.213 4.343 4.556 0.000 0.000 0.171 13 H C -0.478 174.894 175.328 0.073 0.000 0.920 13 H CA 1.411 57.492 56.048 0.054 0.000 1.238 13 H CB -1.035 28.752 29.762 0.042 0.000 0.997 13 H HN 0.696 nan 8.280 nan 0.000 0.380 14 N N 1.703 120.519 118.700 0.194 0.000 3.012 14 N HA 0.225 4.965 4.740 0.000 0.000 0.270 14 N C -2.769 172.874 175.510 0.222 0.000 1.469 14 N CA -1.798 51.372 53.050 0.200 0.000 0.928 14 N CB 0.802 39.415 38.487 0.210 0.000 1.219 14 N HN 0.066 nan 8.380 nan 0.000 0.492 15 P HA 0.150 nan 4.420 nan 0.000 0.271 15 P C -0.873 176.548 177.300 0.202 0.000 1.244 15 P CA 0.410 63.589 63.100 0.132 0.000 0.793 15 P CB 0.420 32.302 31.700 0.304 0.000 0.984 16 H N -1.767 117.374 119.070 0.117 0.000 5.426 16 H HA 0.162 4.718 4.556 0.000 0.000 0.795 16 H C -0.655 174.827 175.328 0.256 0.000 1.913 16 H CA -0.276 55.939 56.048 0.279 0.000 1.476 16 H CB -0.875 29.000 29.762 0.189 0.000 3.986 16 H HN 0.234 nan 8.280 nan 0.000 0.699 17 Y N 0.265 120.791 120.300 0.377 0.000 2.158 17 Y HA 0.191 4.741 4.550 0.000 0.000 0.365 17 Y C 1.680 177.719 175.900 0.231 0.000 1.301 17 Y CA 0.033 58.298 58.100 0.274 0.000 1.735 17 Y CB 0.529 39.052 38.460 0.104 0.000 1.509 17 Y HN 0.397 nan 8.280 nan 0.000 0.657 18 R N -0.194 120.479 120.500 0.288 0.000 2.519 18 R HA 0.279 4.619 4.340 0.000 0.000 0.375 18 R C -0.926 175.407 176.300 0.056 0.000 0.926 18 R CA -0.177 55.989 56.100 0.110 0.000 1.166 18 R CB 0.291 30.511 30.300 -0.133 0.000 1.626 18 R HN 0.721 nan 8.270 nan 0.000 0.529 19 I N 1.986 122.601 120.570 0.076 0.000 4.719 19 I HA -0.306 3.864 4.170 0.000 0.000 0.126 19 I C -0.680 175.399 176.117 -0.064 0.000 1.154 19 I CA 0.770 62.074 61.300 0.007 0.000 2.669 19 I CB -0.411 37.595 38.000 0.009 0.000 1.842 19 I HN -0.058 nan 8.210 nan 0.000 0.327 20 V N 7.358 127.218 119.914 -0.091 0.000 3.159 20 V HA 0.771 4.891 4.120 0.000 0.000 0.308 20 V C -0.717 175.266 176.094 -0.184 0.000 1.190 20 V CA -0.230 61.941 62.300 -0.215 0.000 1.037 20 V CB 2.634 34.244 31.823 -0.354 0.000 1.060 20 V HN 0.429 nan 8.190 nan 0.000 0.437 21 V N 2.397 122.140 119.914 -0.286 0.000 2.318 21 V HA 0.834 4.954 4.120 0.000 0.000 0.271 21 V C 0.105 176.042 176.094 -0.262 0.000 1.030 21 V CA 0.475 62.558 62.300 -0.363 0.000 0.844 21 V CB 0.040 31.380 31.823 -0.805 0.000 1.015 21 V HN 1.167 nan 8.190 nan 0.000 0.460 22 T N 0.715 115.189 114.554 -0.134 0.000 2.905 22 T HA 0.474 4.824 4.350 0.000 0.000 0.283 22 T C -0.400 174.256 174.700 -0.074 0.000 1.031 22 T CA -0.591 61.483 62.100 -0.043 0.000 1.002 22 T CB 2.007 70.898 68.868 0.039 0.000 1.200 22 T HN 0.767 nan 8.240 nan 0.000 0.560 23 D N -0.415 119.963 120.400 -0.036 0.000 2.255 23 D HA 0.332 4.972 4.640 0.000 0.000 0.249 23 D C 1.539 177.831 176.300 -0.014 0.000 1.078 23 D CA -0.124 53.858 54.000 -0.030 0.000 0.896 23 D CB 1.739 42.529 40.800 -0.017 0.000 1.194 23 D HN 0.697 nan 8.370 nan 0.000 0.429 24 A N 5.148 127.960 122.820 -0.013 0.000 2.023 24 A HA -0.279 4.041 4.320 0.000 0.000 0.223 24 A C 2.128 179.713 177.584 0.001 0.000 1.180 24 A CA 1.604 53.639 52.037 -0.004 0.000 0.659 24 A CB -0.263 18.736 19.000 -0.003 0.000 0.817 24 A HN 0.744 nan 8.150 nan 0.000 0.466 25 R N -1.367 119.133 120.500 0.000 0.000 2.052 25 R HA 0.033 4.373 4.340 0.000 0.000 0.226 25 R C 0.423 176.724 176.300 0.003 0.000 1.145 25 R CA 0.220 56.321 56.100 0.001 0.000 0.952 25 R CB -0.277 30.023 30.300 -0.000 0.000 0.847 25 R HN 0.280 nan 8.270 nan 0.000 0.431 26 R N 3.279 123.781 120.500 0.004 0.000 2.531 26 R HA -0.135 4.205 4.340 0.000 0.000 0.269 26 R C 0.258 176.563 176.300 0.008 0.000 0.898 26 R CA 0.835 56.938 56.100 0.005 0.000 1.111 26 R CB -0.047 30.263 30.300 0.017 0.000 0.865 26 R HN 0.363 nan 8.270 nan 0.000 0.427 27 K N 2.933 123.332 120.400 -0.002 0.000 2.188 27 K HA -0.045 4.275 4.320 0.000 0.000 0.246 27 K C 0.975 177.581 176.600 0.009 0.000 1.026 27 K CA -0.161 56.124 56.287 -0.003 0.000 0.871 27 K CB 0.663 33.152 32.500 -0.018 0.000 1.042 27 K HN 0.486 nan 8.250 nan 0.000 0.509 28 R N 0.291 120.796 120.500 0.008 0.000 2.092 28 R HA -0.127 4.213 4.340 0.000 0.000 0.226 28 R C 0.529 176.850 176.300 0.035 0.000 1.140 28 R CA 2.118 58.235 56.100 0.029 0.000 0.910 28 R CB -0.325 29.985 30.300 0.017 0.000 0.822 28 R HN 0.698 nan 8.270 nan 0.000 0.433 29 D N 0.690 121.071 120.400 -0.033 0.000 2.826 29 D HA 0.081 4.721 4.640 0.000 0.000 0.247 29 D C 0.178 176.425 176.300 -0.088 0.000 1.238 29 D CA 0.459 54.395 54.000 -0.106 0.000 0.894 29 D CB -0.155 40.509 40.800 -0.226 0.000 1.100 29 D HN 0.390 nan 8.370 nan 0.000 0.453 30 G N -0.163 108.624 108.800 -0.022 0.000 2.532 30 G HA2 0.221 4.181 3.960 0.000 0.000 0.291 30 G HA3 0.221 4.181 3.960 0.000 0.000 0.291 30 G C 0.010 174.830 174.900 -0.132 0.000 1.349 30 G CA -0.684 44.382 45.100 -0.056 0.000 1.038 30 G HN 0.094 nan 8.290 nan 0.000 0.518 31 K N -0.777 119.530 120.400 -0.154 0.000 2.202 31 K HA 0.421 4.741 4.320 0.000 0.000 0.264 31 K C -0.975 175.542 176.600 -0.137 0.000 1.010 31 K CA -0.351 55.779 56.287 -0.262 0.000 0.940 31 K CB 0.507 32.919 32.500 -0.147 0.000 0.983 31 K HN 0.644 nan 8.250 nan 0.000 0.475 32 Y N 0.009 120.319 120.300 0.016 0.000 2.638 32 Y HA 0.305 4.855 4.550 0.000 0.000 0.335 32 Y C 0.562 176.446 175.900 -0.026 0.000 1.155 32 Y CA -1.510 56.583 58.100 -0.013 0.000 1.046 32 Y CB 0.505 38.965 38.460 -0.000 0.000 1.303 32 Y HN 0.230 nan 8.280 nan 0.000 0.460 33 I N 0.468 121.148 120.570 0.183 0.000 2.315 33 I HA -0.007 4.163 4.170 0.000 0.000 0.248 33 I C 0.567 176.757 176.117 0.121 0.000 1.117 33 I CA 1.643 62.982 61.300 0.066 0.000 1.404 33 I CB -0.780 37.112 38.000 -0.179 0.000 1.071 33 I HN 0.883 nan 8.210 nan 0.000 0.419 34 E N 0.182 120.386 120.200 0.006 0.000 2.389 34 E HA 0.176 4.526 4.350 0.000 0.000 0.281 34 E C -1.230 175.168 176.600 -0.336 0.000 1.111 34 E CA -0.661 55.720 56.400 -0.033 0.000 0.869 34 E CB 1.736 31.529 29.700 0.155 0.000 1.259 34 E HN -0.003 nan 8.360 nan 0.000 0.434 35 K N 3.140 123.388 120.400 -0.253 0.000 2.183 35 K HA 0.401 4.721 4.320 0.000 0.000 0.274 35 K C 0.363 176.912 176.600 -0.085 0.000 1.009 35 K CA -0.362 55.760 56.287 -0.276 0.000 0.888 35 K CB 0.525 32.914 32.500 -0.184 0.000 1.078 35 K HN 0.481 nan 8.250 nan 0.000 0.459 36 I N 0.747 121.274 120.570 -0.072 0.000 3.569 36 I HA 0.469 4.639 4.170 0.000 0.000 0.334 36 I C 0.033 176.132 176.117 -0.029 0.000 1.570 36 I CA -0.607 60.689 61.300 -0.007 0.000 1.082 36 I CB 0.712 38.741 38.000 0.047 0.000 1.323 36 I HN 0.705 nan 8.210 nan 0.000 0.489 37 G N 1.491 110.277 108.800 -0.024 0.000 2.742 37 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 37 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 37 G C -0.534 174.361 174.900 -0.009 0.000 1.220 37 G CA -0.558 44.513 45.100 -0.049 0.000 0.783 37 G HN 0.519 nan 8.290 nan 0.000 0.646 38 Y N 0.125 120.441 120.300 0.027 0.000 2.219 38 Y HA 0.801 5.351 4.550 0.000 0.000 0.375 38 Y C 0.588 176.613 175.900 0.209 0.000 1.333 38 Y CA -0.305 57.853 58.100 0.096 0.000 1.799 38 Y CB 0.434 38.947 38.460 0.088 0.000 1.611 38 Y HN 1.277 nan 8.280 nan 0.000 0.635 39 Y N -1.091 119.378 120.300 0.280 0.000 2.662 39 Y HA 0.340 4.890 4.550 0.000 0.000 0.334 39 Y C -2.355 173.716 175.900 0.286 0.000 1.185 39 Y CA -1.315 56.896 58.100 0.184 0.000 1.074 39 Y CB 1.942 40.476 38.460 0.123 0.000 1.330 39 Y HN 0.800 nan 8.280 nan 0.000 0.458 40 D N 4.912 125.064 120.400 -0.412 0.000 2.855 40 D HA 0.337 4.977 4.640 0.000 0.000 0.241 40 D C -2.369 173.696 176.300 -0.391 0.000 1.277 40 D CA -2.051 51.851 54.000 -0.164 0.000 0.918 40 D CB 3.160 43.920 40.800 -0.066 0.000 1.462 40 D HN 0.351 nan 8.370 nan 0.000 0.559 41 P HA 0.007 nan 4.420 nan 0.000 0.225 41 P C 0.865 178.148 177.300 -0.028 0.000 1.156 41 P CA 0.599 63.779 63.100 0.132 0.000 0.787 41 P CB 0.771 32.640 31.700 0.282 0.000 0.802 42 R N -0.313 120.157 120.500 -0.049 0.000 2.237 42 R HA 0.149 4.489 4.340 0.000 0.000 0.195 42 R C 0.508 176.716 176.300 -0.153 0.000 0.956 42 R CA -0.025 56.025 56.100 -0.083 0.000 1.029 42 R CB -0.135 30.146 30.300 -0.033 0.000 0.972 42 R HN -0.038 nan 8.270 nan 0.000 0.493 43 K N 0.032 120.348 120.400 -0.140 0.000 3.129 43 K HA -0.155 4.165 4.320 0.000 0.000 0.273 43 K C 0.829 177.388 176.600 -0.069 0.000 1.123 43 K CA 0.992 57.190 56.287 -0.149 0.000 0.800 43 K CB -2.068 30.056 32.500 -0.626 0.000 1.238 43 K HN 0.445 nan 8.250 nan 0.000 0.492 44 T N -2.958 111.588 114.554 -0.014 0.000 2.897 44 T HA -0.178 4.172 4.350 0.000 0.000 0.271 44 T C 1.036 175.767 174.700 0.052 0.000 1.084 44 T CA 1.436 63.545 62.100 0.015 0.000 1.123 44 T CB -0.490 68.404 68.868 0.044 0.000 0.865 44 T HN 0.521 nan 8.240 nan 0.000 0.496 45 T N -2.061 112.554 114.554 0.101 0.000 2.916 45 T HA 0.544 4.894 4.350 0.000 0.000 0.292 45 T C -2.341 172.479 174.700 0.199 0.000 1.055 45 T CA -2.019 60.158 62.100 0.129 0.000 1.009 45 T CB 2.295 71.248 68.868 0.142 0.000 1.118 45 T HN -0.206 nan 8.240 nan 0.000 0.497 46 P HA -0.005 nan 4.420 nan 0.000 0.221 46 P C 0.399 177.851 177.300 0.253 0.000 1.145 46 P CA 0.838 64.077 63.100 0.231 0.000 0.795 46 P CB 0.034 31.814 31.700 0.134 0.000 0.775 47 D N -0.156 120.365 120.400 0.202 0.000 2.413 47 D HA -0.009 4.631 4.640 0.000 0.000 0.237 47 D C 1.088 177.468 176.300 0.133 0.000 1.171 47 D CA -0.261 53.823 54.000 0.141 0.000 0.839 47 D CB -0.736 40.191 40.800 0.212 0.000 0.950 47 D HN 0.355 nan 8.370 nan 0.000 0.499 48 W N 0.762 122.068 121.300 0.010 0.000 3.228 48 W HA 0.209 4.869 4.660 -0.000 0.000 0.257 48 W C -0.520 175.901 176.519 -0.165 0.000 1.338 48 W CA -0.192 57.111 57.345 -0.070 0.000 1.472 48 W CB -1.028 28.350 29.460 -0.137 0.000 1.080 48 W HN -0.060 nan 8.180 nan 0.000 0.730 49 L N 0.307 121.263 121.223 -0.446 0.000 3.133 49 L HA 0.591 4.931 4.340 0.000 0.000 0.280 49 L C -1.313 175.196 176.870 -0.601 0.000 1.009 49 L CA -0.978 53.535 54.840 -0.544 0.000 0.982 49 L CB 1.435 43.059 42.059 -0.725 0.000 1.530 49 L HN -0.107 nan 8.230 nan 0.000 0.394 50 K N 1.144 121.205 120.400 -0.566 0.000 2.774 50 K HA 0.667 4.987 4.320 0.000 0.000 0.283 50 K C -2.427 173.973 176.600 -0.334 0.000 1.050 50 K CA -0.384 55.612 56.287 -0.484 0.000 0.872 50 K CB 1.554 33.646 32.500 -0.680 0.000 1.434 50 K HN 0.559 nan 8.250 nan 0.000 0.372 51 V N 2.540 122.328 119.914 -0.210 0.000 2.775 51 V HA 0.120 4.240 4.120 0.000 0.000 0.295 51 V C -1.023 175.018 176.094 -0.088 0.000 1.226 51 V CA -0.883 61.341 62.300 -0.127 0.000 0.934 51 V CB 1.750 33.515 31.823 -0.097 0.000 1.056 51 V HN 0.793 nan 8.190 nan 0.000 0.436 52 D N 3.620 123.986 120.400 -0.057 0.000 2.597 52 D HA 0.056 4.696 4.640 0.000 0.000 0.228 52 D C 1.499 177.774 176.300 -0.041 0.000 1.120 52 D CA 0.447 54.422 54.000 -0.042 0.000 1.083 52 D CB 0.814 41.600 40.800 -0.023 0.000 1.116 52 D HN 0.523 nan 8.370 nan 0.000 0.487 53 V N 0.889 120.767 119.914 -0.059 0.000 2.428 53 V HA -0.280 3.840 4.120 0.000 0.000 0.255 53 V C 1.953 178.006 176.094 -0.068 0.000 1.080 53 V CA 1.357 63.614 62.300 -0.072 0.000 1.083 53 V CB -0.401 31.372 31.823 -0.083 0.000 0.665 53 V HN 0.282 nan 8.190 nan 0.000 0.461 54 E N 1.247 121.412 120.200 -0.060 0.000 2.013 54 E HA -0.223 4.127 4.350 0.000 0.000 0.202 54 E C 2.472 179.036 176.600 -0.059 0.000 1.018 54 E CA 2.228 58.591 56.400 -0.061 0.000 0.834 54 E CB -0.383 29.279 29.700 -0.062 0.000 0.770 54 E HN 0.677 nan 8.360 nan 0.000 0.459 55 R N 0.442 120.903 120.500 -0.064 0.000 2.092 55 R HA -0.002 4.338 4.340 0.000 0.000 0.231 55 R C 2.421 178.721 176.300 0.000 0.000 1.119 55 R CA 0.924 56.967 56.100 -0.095 0.000 0.970 55 R CB -0.463 29.766 30.300 -0.118 0.000 0.864 55 R HN 0.132 nan 8.270 nan 0.000 0.440 56 A N 1.936 124.789 122.820 0.056 0.000 1.903 56 A HA -0.224 4.096 4.320 0.000 0.000 0.219 56 A C 2.140 179.747 177.584 0.038 0.000 1.191 56 A CA 1.358 53.456 52.037 0.102 0.000 0.638 56 A CB -0.439 18.576 19.000 0.024 0.000 0.823 56 A HN 0.138 nan 8.150 nan 0.000 0.451 57 R N -1.754 118.722 120.500 -0.040 0.000 2.113 57 R HA -0.218 4.122 4.340 0.000 0.000 0.244 57 R C 2.048 178.323 176.300 -0.042 0.000 1.142 57 R CA 2.013 58.067 56.100 -0.077 0.000 0.953 57 R CB -1.148 29.102 30.300 -0.083 0.000 0.860 57 R HN 0.791 nan 8.270 nan 0.000 0.438 58 Y N -0.192 119.999 120.300 -0.182 0.000 2.070 58 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 58 Y C 2.225 177.995 175.900 -0.216 0.000 1.148 58 Y CA 1.905 59.839 58.100 -0.276 0.000 1.125 58 Y CB -0.715 37.450 38.460 -0.493 0.000 0.975 58 Y HN 0.059 nan 8.280 nan 0.000 0.492 59 W N 0.236 121.601 121.300 0.108 0.000 2.363 59 W HA -0.190 4.470 4.660 0.000 0.000 0.296 59 W C 2.234 178.695 176.519 -0.097 0.000 1.212 59 W CA 0.938 58.280 57.345 -0.004 0.000 1.260 59 W CB -0.482 29.041 29.460 0.104 0.000 1.131 59 W HN 0.100 nan 8.180 nan 0.000 0.530 60 L N -0.018 121.291 121.223 0.144 0.000 2.131 60 L HA -0.243 4.097 4.340 0.000 0.000 0.210 60 L C 2.732 179.590 176.870 -0.020 0.000 1.092 60 L CA 1.586 56.462 54.840 0.060 0.000 0.759 60 L CB -0.978 41.098 42.059 0.029 0.000 0.903 60 L HN -0.004 nan 8.230 nan 0.000 0.435 61 S N 0.088 115.720 115.700 -0.114 0.000 2.368 61 S HA -0.113 4.357 4.470 0.000 0.000 0.224 61 S C 1.657 176.140 174.600 -0.195 0.000 1.029 61 S CA 1.252 59.351 58.200 -0.168 0.000 0.988 61 S CB -0.279 62.776 63.200 -0.241 0.000 0.838 61 S HN 0.292 nan 8.310 nan 0.000 0.462 62 V N -0.799 118.943 119.914 -0.287 0.000 3.563 62 V HA 0.580 4.700 4.120 0.000 0.000 0.299 62 V C 0.931 177.001 176.094 -0.039 0.000 1.290 62 V CA -0.229 61.950 62.300 -0.201 0.000 1.201 62 V CB -1.443 30.200 31.823 -0.300 0.000 1.045 62 V HN 0.756 nan 8.190 nan 0.000 0.425 63 G N -0.196 108.593 108.800 -0.018 0.000 3.129 63 G HA2 0.375 4.335 3.960 0.000 0.000 0.686 63 G HA3 0.375 4.335 3.960 0.000 0.000 0.686 63 G C -0.098 174.837 174.900 0.059 0.000 0.989 63 G CA -0.237 44.876 45.100 0.023 0.000 0.810 63 G HN 2.205 nan 8.290 nan 0.000 0.539 64 A N 3.026 125.883 122.820 0.061 0.000 2.883 64 A HA 0.508 4.828 4.320 0.000 0.000 0.238 64 A C 0.275 177.889 177.584 0.049 0.000 1.307 64 A CA 0.105 52.177 52.037 0.059 0.000 1.267 64 A CB 0.029 19.091 19.000 0.103 0.000 1.294 64 A HN 1.386 nan 8.150 nan 0.000 0.834 65 Q N 0.461 120.284 119.800 0.038 0.000 2.436 65 Q HA 0.067 4.407 4.340 0.000 0.000 0.326 65 Q C -2.481 173.537 176.000 0.030 0.000 1.079 65 Q CA 0.034 55.859 55.803 0.037 0.000 1.049 65 Q CB -0.219 28.533 28.738 0.024 0.000 1.047 65 Q HN 0.444 nan 8.270 nan 0.000 0.386 66 P HA 0.190 nan 4.420 nan 0.000 0.284 66 P C -0.157 177.154 177.300 0.018 0.000 1.292 66 P CA -0.502 62.617 63.100 0.031 0.000 0.800 66 P CB 0.546 32.281 31.700 0.058 0.000 1.188 67 T N -0.269 114.289 114.554 0.007 0.000 2.616 67 T HA -0.006 4.344 4.350 0.000 0.000 0.327 67 T C 0.934 175.632 174.700 -0.004 0.000 1.049 67 T CA 0.182 62.281 62.100 -0.002 0.000 1.022 67 T CB -0.110 68.750 68.868 -0.013 0.000 1.009 67 T HN 0.383 nan 8.240 nan 0.000 0.535 68 D N 0.988 121.380 120.400 -0.013 0.000 2.146 68 D HA -0.033 4.607 4.640 0.000 0.000 0.209 68 D C 2.031 178.314 176.300 -0.029 0.000 0.973 68 D CA 1.374 55.362 54.000 -0.019 0.000 0.860 68 D CB -0.808 39.981 40.800 -0.019 0.000 1.015 68 D HN 0.689 nan 8.370 nan 0.000 0.465 69 T N -1.139 113.389 114.554 -0.043 0.000 3.953 69 T HA 0.412 4.762 4.350 0.000 0.000 0.236 69 T C 0.631 175.268 174.700 -0.104 0.000 0.861 69 T CA 0.448 62.505 62.100 -0.072 0.000 0.909 69 T CB -0.296 68.515 68.868 -0.095 0.000 1.240 69 T HN 0.089 nan 8.240 nan 0.000 0.683 70 A N 1.275 124.062 122.820 -0.055 0.000 1.999 70 A HA 0.295 4.615 4.320 0.000 0.000 0.190 70 A C 2.232 179.827 177.584 0.017 0.000 1.737 70 A CA -0.395 51.616 52.037 -0.044 0.000 1.257 70 A CB 0.144 19.127 19.000 -0.029 0.000 1.401 70 A HN 0.366 nan 8.150 nan 0.000 0.430 71 R N 0.789 121.305 120.500 0.027 0.000 2.091 71 R HA -0.087 4.253 4.340 0.000 0.000 0.238 71 R C 1.942 178.266 176.300 0.040 0.000 1.136 71 R CA 1.343 57.474 56.100 0.051 0.000 0.959 71 R CB -0.574 29.716 30.300 -0.018 0.000 0.856 71 R HN 0.489 nan 8.270 nan 0.000 0.437 72 R N 1.570 122.077 120.500 0.012 0.000 2.417 72 R HA -0.102 4.238 4.340 0.000 0.000 0.220 72 R C 0.593 176.934 176.300 0.068 0.000 1.128 72 R CA 0.958 57.074 56.100 0.027 0.000 1.048 72 R CB -0.010 30.299 30.300 0.015 0.000 0.835 72 R HN 0.261 nan 8.270 nan 0.000 0.483 73 L N -0.546 120.718 121.223 0.069 0.000 3.429 73 L HA 0.192 4.532 4.340 0.000 0.000 0.311 73 L C 1.107 178.023 176.870 0.077 0.000 1.274 73 L CA -0.361 54.531 54.840 0.087 0.000 1.037 73 L CB 0.590 42.716 42.059 0.111 0.000 1.433 73 L HN 0.001 nan 8.230 nan 0.000 0.614 74 L N -0.582 120.719 121.223 0.130 0.000 2.526 74 L HA 0.203 4.543 4.340 0.000 0.000 0.210 74 L C 2.453 179.500 176.870 0.295 0.000 1.048 74 L CA 0.543 55.502 54.840 0.199 0.000 0.852 74 L CB -0.012 42.240 42.059 0.323 0.000 1.128 74 L HN 0.326 nan 8.230 nan 0.000 0.482 75 R N 0.896 121.568 120.500 0.285 0.000 2.064 75 R HA -0.164 4.176 4.340 0.000 0.000 0.228 75 R C 1.664 178.035 176.300 0.118 0.000 1.144 75 R CA 1.258 57.477 56.100 0.198 0.000 0.932 75 R CB -0.128 30.180 30.300 0.013 0.000 0.833 75 R HN 0.177 nan 8.270 nan 0.000 0.429 76 Q N -0.066 119.782 119.800 0.079 0.000 2.516 76 Q HA 0.010 4.350 4.340 0.000 0.000 0.245 76 Q C -0.677 175.331 176.000 0.014 0.000 0.958 76 Q CA 0.595 56.432 55.803 0.056 0.000 0.959 76 Q CB 0.259 29.045 28.738 0.079 0.000 1.403 76 Q HN 0.518 nan 8.270 nan 0.000 0.405 77 A N -0.803 122.028 122.820 0.018 0.000 2.577 77 A HA 0.328 4.648 4.320 0.000 0.000 0.195 77 A C 0.550 178.125 177.584 -0.015 0.000 1.407 77 A CA 0.247 52.263 52.037 -0.036 0.000 1.056 77 A CB -0.036 18.934 19.000 -0.050 0.000 1.165 77 A HN 0.517 nan 8.150 nan 0.000 0.472 78 G N -0.382 108.440 108.800 0.037 0.000 2.487 78 G HA2 0.041 4.001 3.960 0.000 0.000 0.243 78 G HA3 0.041 4.001 3.960 0.000 0.000 0.243 78 G C 0.375 175.270 174.900 -0.007 0.000 0.918 78 G CA 0.321 45.444 45.100 0.039 0.000 1.260 78 G HN 1.169 nan 8.290 nan 0.000 0.408 79 V N 0.757 120.664 119.914 -0.011 0.000 3.431 79 V HA 0.254 4.374 4.120 0.000 0.000 0.255 79 V C 1.666 177.526 176.094 -0.390 0.000 1.403 79 V CA 1.111 63.243 62.300 -0.281 0.000 1.101 79 V CB -0.167 31.330 31.823 -0.543 0.000 0.891 79 V HN 0.516 nan 8.190 nan 0.000 0.446 80 F N 0.374 120.321 119.950 -0.006 0.000 2.695 80 F HA 0.410 4.937 4.527 0.000 0.000 0.303 80 F C 1.208 177.005 175.800 -0.005 0.000 1.091 80 F CA -0.437 57.561 58.000 -0.004 0.000 1.300 80 F CB 0.076 39.075 39.000 -0.002 0.000 1.071 80 F HN -0.104 nan 8.300 nan 0.000 0.578 81 R N 2.811 123.394 120.500 0.139 0.000 2.242 81 R HA 0.062 4.402 4.340 0.000 0.000 0.334 81 R C 1.151 177.474 176.300 0.039 0.000 1.071 81 R CA 0.070 56.218 56.100 0.080 0.000 0.922 81 R CB 0.450 30.786 30.300 0.059 0.000 1.023 81 R HN 0.336 nan 8.270 nan 0.000 0.458 82 Q N 2.307 122.130 119.800 0.038 0.000 2.471 82 Q HA 0.099 4.439 4.340 0.000 0.000 0.241 82 Q C -0.292 175.717 176.000 0.015 0.000 0.886 82 Q CA -0.038 55.776 55.803 0.019 0.000 0.953 82 Q CB 0.282 29.032 28.738 0.019 0.000 1.108 82 Q HN 0.592 nan 8.270 nan 0.000 0.575 83 E N 0.000 120.211 120.200 0.019 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.408 56.400 0.014 0.000 0.976 83 E CB 0.000 29.707 29.700 0.011 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440