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 2qp0_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 V N 3.258 123.124 119.914 -0.081 0.000 2.599 2 V HA 0.755 4.875 4.120 0.000 0.000 0.300 2 V C 0.092 176.098 176.094 -0.147 0.000 1.034 2 V CA 1.632 63.834 62.300 -0.164 0.000 1.115 2 V CB 0.500 32.169 31.823 -0.256 0.000 0.934 2 V HN 0.946 nan 8.190 nan 0.000 0.485 3 T N 4.921 119.377 114.554 -0.162 0.000 2.778 3 T HA 0.664 5.014 4.350 0.000 0.000 0.293 3 T C -0.804 173.818 174.700 -0.131 0.000 1.144 3 T CA -0.848 61.182 62.100 -0.115 0.000 1.010 3 T CB 1.593 70.421 68.868 -0.067 0.000 1.325 3 T HN 0.576 nan 8.240 nan 0.000 0.515 4 I N 1.793 122.314 120.570 -0.083 0.000 2.439 4 I HA 0.575 4.745 4.170 0.000 0.000 0.283 4 I C -0.194 175.896 176.117 -0.045 0.000 1.023 4 I CA -0.910 60.351 61.300 -0.065 0.000 1.100 4 I CB 1.629 39.607 38.000 -0.037 0.000 1.238 4 I HN 0.668 nan 8.210 nan 0.000 0.445 5 R N 4.895 125.375 120.500 -0.033 0.000 3.150 5 R HA 0.859 5.199 4.340 0.000 0.000 0.236 5 R C -1.500 174.799 176.300 -0.001 0.000 1.469 5 R CA -1.000 55.086 56.100 -0.024 0.000 1.045 5 R CB 0.721 31.016 30.300 -0.008 0.000 1.481 5 R HN 0.210 nan 8.270 nan 0.000 0.506 6 L N -0.056 121.182 121.223 0.025 0.000 2.333 6 L HA 0.847 5.187 4.340 0.000 0.000 0.269 6 L C -0.881 176.105 176.870 0.193 0.000 1.010 6 L CA -0.590 54.314 54.840 0.107 0.000 0.818 6 L CB 2.168 44.280 42.059 0.089 0.000 1.306 6 L HN 0.861 nan 8.230 nan 0.000 0.430 7 A N 1.621 124.569 122.820 0.213 0.000 2.402 7 A HA 0.600 4.920 4.320 0.000 0.000 0.291 7 A C -0.599 177.073 177.584 0.146 0.000 1.051 7 A CA -0.691 51.456 52.037 0.184 0.000 0.716 7 A CB 1.030 20.087 19.000 0.095 0.000 1.223 7 A HN 0.658 nan 8.150 nan 0.000 0.425 8 R N 1.551 122.097 120.500 0.076 0.000 2.484 8 R HA 0.169 4.509 4.340 0.000 0.000 0.293 8 R C -0.612 175.826 176.300 0.230 0.000 1.023 8 R CA 0.495 56.480 56.100 -0.192 0.000 1.037 8 R CB 0.165 30.272 30.300 -0.322 0.000 0.951 8 R HN 0.854 nan 8.270 nan 0.000 0.418 9 H N 1.684 120.698 119.070 -0.094 0.000 3.052 9 H HA 0.274 4.830 4.556 0.000 0.000 0.257 9 H C 0.336 175.612 175.328 -0.087 0.000 1.193 9 H CA 0.208 56.214 56.048 -0.070 0.000 1.072 9 H CB 1.259 30.979 29.762 -0.071 0.000 1.685 9 H HN 0.758 nan 8.280 nan 0.000 0.630 10 G N -0.125 108.702 108.800 0.046 0.000 2.488 10 G HA2 0.583 4.543 3.960 0.000 0.000 0.318 10 G HA3 0.583 4.543 3.960 0.000 0.000 0.318 10 G C 0.113 174.999 174.900 -0.023 0.000 1.188 10 G CA -0.088 45.025 45.100 0.021 0.000 0.944 10 G HN 0.353 nan 8.290 nan 0.000 0.495 11 A N 0.144 122.952 122.820 -0.021 0.000 2.364 11 A HA 0.392 4.712 4.320 0.000 0.000 0.258 11 A C 1.020 178.593 177.584 -0.018 0.000 1.131 11 A CA -0.110 51.912 52.037 -0.025 0.000 0.800 11 A CB 0.119 19.107 19.000 -0.020 0.000 1.086 11 A HN 0.669 nan 8.150 nan 0.000 0.508 12 K N 0.204 120.594 120.400 -0.016 0.000 2.448 12 K HA 0.009 4.329 4.320 0.000 0.000 0.278 12 K C 0.211 176.811 176.600 -0.000 0.000 1.009 12 K CA 0.759 57.041 56.287 -0.009 0.000 0.995 12 K CB 0.130 32.626 32.500 -0.007 0.000 0.917 12 K HN 0.725 nan 8.250 nan 0.000 0.481 13 K N 1.510 121.914 120.400 0.006 0.000 3.564 13 K HA -0.239 4.081 4.320 0.000 0.000 0.278 13 K C -0.182 176.430 176.600 0.019 0.000 1.048 13 K CA 1.775 58.071 56.287 0.016 0.000 1.109 13 K CB -0.573 31.936 32.500 0.015 0.000 1.405 13 K HN 0.689 nan 8.250 nan 0.000 0.452 14 R N 1.288 121.796 120.500 0.014 0.000 2.790 14 R HA 0.208 4.548 4.340 0.000 0.000 0.274 14 R C -2.375 173.939 176.300 0.023 0.000 1.334 14 R CA -1.417 54.696 56.100 0.022 0.000 1.543 14 R CB 1.156 31.471 30.300 0.024 0.000 1.154 14 R HN 0.142 nan 8.270 nan 0.000 0.601 15 P HA 0.051 nan 4.420 nan 0.000 0.274 15 P C -0.611 176.706 177.300 0.029 0.000 1.260 15 P CA -0.099 62.964 63.100 -0.063 0.000 0.793 15 P CB 0.744 32.336 31.700 -0.180 0.000 1.048 16 F N 0.009 119.832 119.950 -0.211 0.000 3.355 16 F HA 0.288 4.815 4.527 0.000 0.000 0.418 16 F C -0.985 174.768 175.800 -0.078 0.000 1.094 16 F CA -0.767 57.173 58.000 -0.100 0.000 1.327 16 F CB -0.406 38.542 39.000 -0.087 0.000 2.583 16 F HN 0.070 nan 8.300 nan 0.000 0.694 17 Y N 1.745 122.157 120.300 0.186 0.000 2.607 17 Y HA 0.252 4.802 4.550 0.000 0.000 0.348 17 Y C 0.730 176.759 175.900 0.215 0.000 1.261 17 Y CA 0.612 58.837 58.100 0.207 0.000 1.480 17 Y CB 0.430 39.056 38.460 0.278 0.000 1.358 17 Y HN 0.516 nan 8.280 nan 0.000 0.630 18 Q N 0.959 120.881 119.800 0.205 0.000 2.337 18 Q HA 0.450 4.790 4.340 0.000 0.000 0.260 18 Q C -1.700 174.335 176.000 0.058 0.000 0.982 18 Q CA -0.493 55.365 55.803 0.093 0.000 0.734 18 Q CB 1.175 29.742 28.738 -0.284 0.000 1.272 18 Q HN 0.543 nan 8.270 nan 0.000 0.461 19 V N 3.755 123.757 119.914 0.147 0.000 2.673 19 V HA 0.357 4.477 4.120 0.000 0.000 0.303 19 V C -0.043 176.048 176.094 -0.005 0.000 1.046 19 V CA 0.193 62.534 62.300 0.068 0.000 1.126 19 V CB 0.997 32.867 31.823 0.078 0.000 0.934 19 V HN 0.625 nan 8.190 nan 0.000 0.487 20 V N 5.369 125.262 119.914 -0.035 0.000 3.108 20 V HA 0.429 4.549 4.120 0.000 0.000 0.287 20 V C -0.861 175.209 176.094 -0.040 0.000 1.436 20 V CA -0.532 61.725 62.300 -0.071 0.000 1.001 20 V CB 2.670 34.352 31.823 -0.235 0.000 1.141 20 V HN 0.563 nan 8.190 nan 0.000 0.443 21 V N 5.745 125.632 119.914 -0.044 0.000 2.432 21 V HA 0.910 5.030 4.120 0.000 0.000 0.271 21 V C 0.650 176.666 176.094 -0.129 0.000 1.046 21 V CA 0.803 62.993 62.300 -0.184 0.000 0.945 21 V CB 0.538 32.066 31.823 -0.491 0.000 0.992 21 V HN 1.370 nan 8.190 nan 0.000 0.471 22 A N 3.897 126.637 122.820 -0.133 0.000 2.583 22 A HA 0.699 5.019 4.320 0.000 0.000 0.299 22 A C -1.231 176.287 177.584 -0.110 0.000 1.258 22 A CA -0.555 51.442 52.037 -0.068 0.000 0.682 22 A CB 1.345 20.376 19.000 0.051 0.000 1.332 22 A HN 0.619 nan 8.150 nan 0.000 0.485 23 D N 0.058 120.421 120.400 -0.062 0.000 2.193 23 D HA 0.337 4.977 4.640 0.000 0.000 0.244 23 D C 1.292 177.573 176.300 -0.031 0.000 1.064 23 D CA 0.482 54.447 54.000 -0.058 0.000 0.845 23 D CB 1.714 42.487 40.800 -0.046 0.000 1.148 23 D HN 0.512 nan 8.370 nan 0.000 0.464 24 S N 3.596 119.276 115.700 -0.033 0.000 2.520 24 S HA -0.196 4.274 4.470 0.000 0.000 0.249 24 S C 1.453 176.048 174.600 -0.008 0.000 0.983 24 S CA 0.722 58.911 58.200 -0.018 0.000 0.958 24 S CB 0.084 63.272 63.200 -0.020 0.000 0.750 24 S HN 0.403 nan 8.310 nan 0.000 0.527 25 R N 1.595 122.090 120.500 -0.008 0.000 2.064 25 R HA 0.308 4.648 4.340 0.000 0.000 0.221 25 R C 0.442 176.744 176.300 0.005 0.000 1.136 25 R CA 0.548 56.647 56.100 -0.003 0.000 0.980 25 R CB -0.752 29.545 30.300 -0.006 0.000 0.876 25 R HN 0.519 nan 8.270 nan 0.000 0.437 26 N N 0.548 119.252 118.700 0.006 0.000 2.345 26 N HA 0.119 4.859 4.740 0.000 0.000 0.243 26 N C -0.497 175.031 175.510 0.030 0.000 1.246 26 N CA 0.150 53.210 53.050 0.017 0.000 0.863 26 N CB 0.501 39.000 38.487 0.020 0.000 1.096 26 N HN 0.304 nan 8.380 nan 0.000 0.446 27 A N 1.572 124.414 122.820 0.037 0.000 2.448 27 A HA 0.070 4.390 4.320 0.000 0.000 0.239 27 A C 1.191 178.816 177.584 0.068 0.000 1.080 27 A CA -0.326 51.739 52.037 0.046 0.000 0.779 27 A CB 0.345 19.371 19.000 0.043 0.000 1.026 27 A HN 0.880 nan 8.150 nan 0.000 0.499 28 R N 1.771 122.313 120.500 0.071 0.000 2.196 28 R HA -0.200 4.140 4.340 0.000 0.000 0.227 28 R C 1.012 177.388 176.300 0.128 0.000 1.108 28 R CA 2.243 58.399 56.100 0.093 0.000 0.884 28 R CB -1.026 29.332 30.300 0.097 0.000 0.839 28 R HN 0.743 nan 8.270 nan 0.000 0.431 29 N N 1.242 120.026 118.700 0.141 0.000 2.571 29 N HA 0.008 4.748 4.740 0.000 0.000 0.189 29 N C 1.039 176.662 175.510 0.187 0.000 1.154 29 N CA 0.944 54.115 53.050 0.201 0.000 0.907 29 N CB -0.092 38.490 38.487 0.159 0.000 0.977 29 N HN 0.505 nan 8.380 nan 0.000 0.449 30 G N 1.262 110.145 108.800 0.139 0.000 2.421 30 G HA2 -0.104 3.856 3.960 0.000 0.000 0.238 30 G HA3 -0.104 3.856 3.960 0.000 0.000 0.238 30 G C 0.344 175.345 174.900 0.167 0.000 1.544 30 G CA -0.286 44.885 45.100 0.117 0.000 1.044 30 G HN 0.298 nan 8.290 nan 0.000 0.537 31 R N -0.707 119.846 120.500 0.090 0.000 2.594 31 R HA 0.424 4.764 4.340 0.000 0.000 0.272 31 R C -0.895 175.462 176.300 0.095 0.000 1.074 31 R CA -0.305 55.805 56.100 0.018 0.000 1.105 31 R CB 0.320 30.583 30.300 -0.062 0.000 1.008 31 R HN 0.422 nan 8.270 nan 0.000 0.472 32 F N 1.502 121.459 119.950 0.013 0.000 2.588 32 F HA 0.448 4.976 4.527 0.000 0.000 0.314 32 F C 0.340 176.132 175.800 -0.013 0.000 1.069 32 F CA -1.307 56.688 58.000 -0.007 0.000 0.931 32 F CB 0.869 39.874 39.000 0.009 0.000 1.260 32 F HN 0.312 nan 8.300 nan 0.000 0.465 33 I N 0.225 120.853 120.570 0.097 0.000 2.130 33 I HA 0.003 4.173 4.170 0.000 0.000 0.234 33 I C 0.463 176.697 176.117 0.196 0.000 1.067 33 I CA 1.186 62.499 61.300 0.023 0.000 1.339 33 I CB 0.018 37.933 38.000 -0.142 0.000 1.073 33 I HN 0.786 nan 8.210 nan 0.000 0.405 34 E N 0.932 121.300 120.200 0.281 0.000 2.292 34 E HA 0.283 4.633 4.350 0.000 0.000 0.272 34 E C -0.631 176.160 176.600 0.318 0.000 0.881 34 E CA -0.823 55.815 56.400 0.396 0.000 0.754 34 E CB 1.770 31.785 29.700 0.525 0.000 1.201 34 E HN -0.058 nan 8.360 nan 0.000 0.425 35 R N 3.591 124.247 120.500 0.260 0.000 2.254 35 R HA 0.449 4.789 4.340 0.000 0.000 0.318 35 R C -1.717 174.644 176.300 0.101 0.000 1.031 35 R CA -0.398 55.716 56.100 0.024 0.000 0.905 35 R CB 1.338 31.554 30.300 -0.140 0.000 1.050 35 R HN 0.377 nan 8.270 nan 0.000 0.456 36 V N 5.471 125.435 119.914 0.084 0.000 2.524 36 V HA 0.566 4.686 4.120 0.000 0.000 0.297 36 V C 0.274 176.427 176.094 0.100 0.000 1.035 36 V CA 0.651 63.020 62.300 0.115 0.000 0.867 36 V CB 1.100 33.014 31.823 0.152 0.000 1.004 36 V HN 1.106 nan 8.190 nan 0.000 0.426 37 G N 5.725 114.595 108.800 0.117 0.000 2.622 37 G HA2 -0.089 3.871 3.960 0.000 0.000 0.272 37 G HA3 -0.089 3.871 3.960 0.000 0.000 0.272 37 G C -0.620 174.422 174.900 0.236 0.000 1.308 37 G CA 1.175 46.338 45.100 0.105 0.000 0.919 37 G HN 2.356 nan 8.290 nan 0.000 0.565 38 F N -4.043 115.955 119.950 0.080 0.000 3.194 38 F HA 0.787 5.314 4.527 0.000 0.000 0.327 38 F C -1.219 174.676 175.800 0.158 0.000 1.141 38 F CA -1.236 56.832 58.000 0.114 0.000 0.862 38 F CB 1.000 40.095 39.000 0.158 0.000 1.447 38 F HN 1.308 nan 8.300 nan 0.000 0.479 39 F N 1.971 122.084 119.950 0.272 0.000 2.619 39 F HA 0.682 5.209 4.527 0.000 0.000 0.308 39 F C -1.980 173.801 175.800 -0.031 0.000 1.097 39 F CA -0.763 57.255 58.000 0.030 0.000 0.953 39 F CB 2.021 41.007 39.000 -0.024 0.000 1.287 39 F HN 0.777 nan 8.300 nan 0.000 0.446 40 N N 5.714 123.635 118.700 -1.297 0.000 2.480 40 N HA 0.465 5.205 4.740 0.000 0.000 0.289 40 N C -2.762 171.996 175.510 -1.253 0.000 1.073 40 N CA -2.271 50.031 53.050 -1.246 0.000 0.885 40 N CB 2.622 40.538 38.487 -0.950 0.000 1.421 40 N HN 0.345 nan 8.380 nan 0.000 0.503 41 P HA 0.142 nan 4.420 nan 0.000 0.258 41 P C -0.153 177.051 177.300 -0.161 0.000 1.559 41 P CA 0.172 63.070 63.100 -0.336 0.000 0.855 41 P CB 0.240 31.980 31.700 0.066 0.000 1.594 42 I N -1.040 119.399 120.570 -0.217 0.000 3.263 42 I HA 0.375 4.545 4.170 0.000 0.000 0.285 42 I C 1.129 177.193 176.117 -0.089 0.000 0.679 42 I CA 0.045 61.282 61.300 -0.105 0.000 2.897 42 I CB -0.888 37.068 38.000 -0.073 0.000 1.538 42 I HN 0.073 nan 8.210 nan 0.000 0.520 43 A N 1.578 124.351 122.820 -0.079 0.000 6.359 43 A HA -0.117 4.203 4.320 0.000 0.000 0.256 43 A C 0.480 178.052 177.584 -0.020 0.000 2.122 43 A CA 1.786 53.797 52.037 -0.043 0.000 0.707 43 A CB -1.670 17.294 19.000 -0.061 0.000 1.048 43 A HN 1.771 nan 8.150 nan 0.000 0.373 44 S N -2.025 113.669 115.700 -0.010 0.000 4.189 44 S HA 0.381 4.851 4.470 0.000 0.000 0.082 44 S C -0.098 174.503 174.600 0.002 0.000 0.857 44 S CA 1.402 59.601 58.200 -0.002 0.000 0.856 44 S CB -0.940 62.261 63.200 0.002 0.000 0.873 44 S HN 2.464 nan 8.310 nan 0.000 0.747 45 E N 1.943 122.143 120.200 0.000 0.000 2.791 45 E HA -0.250 4.100 4.350 0.000 0.000 0.271 45 E C -0.111 176.495 176.600 0.010 0.000 1.044 45 E CA 1.231 57.633 56.400 0.004 0.000 0.814 45 E CB -1.207 28.495 29.700 0.004 0.000 1.400 45 E HN 0.934 nan 8.360 nan 0.000 0.423 46 K N 0.929 121.337 120.400 0.014 0.000 2.408 46 K HA 0.050 4.370 4.320 0.000 0.000 0.231 46 K C 0.317 176.936 176.600 0.031 0.000 1.261 46 K CA 0.358 56.658 56.287 0.021 0.000 1.193 46 K CB 0.353 32.868 32.500 0.024 0.000 1.431 46 K HN 0.123 nan 8.250 nan 0.000 0.243 47 E N -0.610 119.606 120.200 0.026 0.000 3.680 47 E HA -0.260 4.090 4.350 0.000 0.000 0.309 47 E C -0.123 176.501 176.600 0.041 0.000 0.793 47 E CA 1.914 58.333 56.400 0.032 0.000 1.083 47 E CB -0.578 29.144 29.700 0.036 0.000 1.548 47 E HN 0.821 nan 8.360 nan 0.000 0.456 48 E N -3.149 117.076 120.200 0.041 0.000 2.368 48 E HA 0.527 4.877 4.350 0.000 0.000 0.267 48 E C 0.170 176.787 176.600 0.029 0.000 1.216 48 E CA 0.378 56.807 56.400 0.048 0.000 0.891 48 E CB 0.429 30.191 29.700 0.104 0.000 1.524 48 E HN 0.012 nan 8.360 nan 0.000 0.445 49 G N -0.973 107.835 108.800 0.013 0.000 4.120 49 G HA2 0.254 4.214 3.960 0.000 0.000 0.209 49 G HA3 0.254 4.214 3.960 0.000 0.000 0.209 49 G C -0.655 174.183 174.900 -0.103 0.000 1.430 49 G CA 0.565 45.641 45.100 -0.040 0.000 0.975 49 G HN 0.533 nan 8.290 nan 0.000 0.525 50 T N 1.360 115.823 114.554 -0.152 0.000 3.842 50 T HA 0.480 4.830 4.350 0.000 0.000 0.336 50 T C -0.342 174.121 174.700 -0.395 0.000 0.900 50 T CA -0.688 61.232 62.100 -0.300 0.000 1.022 50 T CB 2.364 71.207 68.868 -0.041 0.000 1.068 50 T HN 0.281 nan 8.240 nan 0.000 0.464 51 R N 1.416 121.424 120.500 -0.821 0.000 2.811 51 R HA 0.769 5.109 4.340 0.000 0.000 0.237 51 R C 0.729 176.818 176.300 -0.353 0.000 1.231 51 R CA -0.411 55.373 56.100 -0.526 0.000 1.070 51 R CB 0.034 29.997 30.300 -0.561 0.000 1.126 51 R HN 0.432 nan 8.270 nan 0.000 0.540 52 L N -2.252 118.853 121.223 -0.197 0.000 1.998 52 L HA 0.041 4.381 4.340 0.000 0.000 0.230 52 L C -1.336 175.518 176.870 -0.027 0.000 1.211 52 L CA 0.702 55.486 54.840 -0.092 0.000 1.390 52 L CB -0.163 41.852 42.059 -0.073 0.000 2.641 52 L HN 0.811 nan 8.230 nan 0.000 0.506 53 D N 1.486 121.872 120.400 -0.024 0.000 3.278 53 D HA -0.196 4.444 4.640 0.000 0.000 0.233 53 D C 0.878 177.192 176.300 0.023 0.000 1.149 53 D CA 0.844 54.849 54.000 0.009 0.000 0.957 53 D CB -0.475 40.345 40.800 0.034 0.000 0.913 53 D HN 0.525 nan 8.370 nan 0.000 0.409 54 L N 1.626 122.857 121.223 0.013 0.000 2.191 54 L HA -0.155 4.185 4.340 0.000 0.000 0.212 54 L C 2.411 179.303 176.870 0.036 0.000 1.103 54 L CA 1.528 56.381 54.840 0.022 0.000 0.769 54 L CB -0.574 41.490 42.059 0.009 0.000 0.908 54 L HN 0.406 nan 8.230 nan 0.000 0.438 55 D N 0.597 121.013 120.400 0.027 0.000 2.137 55 D HA -0.258 4.382 4.640 0.000 0.000 0.189 55 D C 2.300 178.624 176.300 0.040 0.000 0.998 55 D CA 1.646 55.660 54.000 0.024 0.000 0.839 55 D CB 0.050 40.856 40.800 0.010 0.000 0.962 55 D HN -0.025 nan 8.370 nan 0.000 0.446 56 R N 0.002 120.535 120.500 0.054 0.000 2.081 56 R HA -0.062 4.278 4.340 0.000 0.000 0.235 56 R C 2.443 178.839 176.300 0.160 0.000 1.131 56 R CA 0.572 56.722 56.100 0.084 0.000 0.960 56 R CB -1.000 29.371 30.300 0.118 0.000 0.856 56 R HN 0.428 nan 8.270 nan 0.000 0.436 57 I N 0.959 121.625 120.570 0.160 0.000 2.185 57 I HA -0.307 3.863 4.170 0.000 0.000 0.246 57 I C 2.381 178.603 176.117 0.175 0.000 1.088 57 I CA 1.597 63.008 61.300 0.185 0.000 1.347 57 I CB -1.379 36.684 38.000 0.105 0.000 1.041 57 I HN 0.078 nan 8.210 nan 0.000 0.415 58 A N 0.237 123.126 122.820 0.115 0.000 1.849 58 A HA -0.329 3.991 4.320 0.000 0.000 0.217 58 A C 2.276 179.921 177.584 0.101 0.000 1.202 58 A CA 2.340 54.431 52.037 0.091 0.000 0.629 58 A CB -1.333 17.704 19.000 0.062 0.000 0.834 58 A HN 0.538 nan 8.150 nan 0.000 0.447 59 H N -1.808 117.239 119.070 -0.038 0.000 2.362 59 H HA -0.258 4.298 4.556 0.000 0.000 0.294 59 H C 1.842 177.104 175.328 -0.110 0.000 1.113 59 H CA 2.490 58.455 56.048 -0.139 0.000 1.253 59 H CB -0.386 29.202 29.762 -0.290 0.000 1.363 59 H HN 0.716 nan 8.280 nan 0.000 0.494 60 W N -0.664 120.635 121.300 -0.002 0.000 2.413 60 W HA -0.122 4.538 4.660 0.000 0.000 0.315 60 W C 2.720 179.203 176.519 -0.060 0.000 1.186 60 W CA 1.034 58.346 57.345 -0.056 0.000 1.326 60 W CB -0.533 28.937 29.460 0.017 0.000 1.153 60 W HN -0.038 nan 8.180 nan 0.000 0.489 61 V N 0.870 120.930 119.914 0.243 0.000 2.278 61 V HA -0.325 3.795 4.120 0.000 0.000 0.251 61 V C 2.256 178.394 176.094 0.072 0.000 1.062 61 V CA 2.142 64.516 62.300 0.124 0.000 1.038 61 V CB -1.820 30.054 31.823 0.086 0.000 0.646 61 V HN 0.451 nan 8.190 nan 0.000 0.447 62 G N -1.579 107.245 108.800 0.041 0.000 2.422 62 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 62 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 62 G C 1.408 176.297 174.900 -0.018 0.000 1.140 62 G CA 0.365 45.467 45.100 0.002 0.000 0.775 62 G HN 0.561 nan 8.290 nan 0.000 0.545 63 Q N -0.270 119.506 119.800 -0.040 0.000 2.466 63 Q HA 0.246 4.586 4.340 0.000 0.000 0.210 63 Q C 1.541 177.574 176.000 0.054 0.000 0.961 63 Q CA 0.342 56.122 55.803 -0.038 0.000 0.953 63 Q CB 0.232 28.889 28.738 -0.135 0.000 1.011 63 Q HN 0.535 nan 8.270 nan 0.000 0.516 64 G N -0.137 108.701 108.800 0.062 0.000 2.168 64 G HA2 -0.191 3.769 3.960 0.000 0.000 0.197 64 G HA3 -0.191 3.769 3.960 0.000 0.000 0.197 64 G C 0.150 175.087 174.900 0.061 0.000 0.997 64 G CA -0.178 44.956 45.100 0.055 0.000 0.658 64 G HN 0.463 nan 8.290 nan 0.000 0.513 65 A N -0.139 122.740 122.820 0.098 0.000 2.332 65 A HA 0.793 5.113 4.320 0.000 0.000 0.258 65 A C 0.615 178.213 177.584 0.023 0.000 1.087 65 A CA 1.114 53.182 52.037 0.053 0.000 0.802 65 A CB 0.604 19.670 19.000 0.109 0.000 1.042 65 A HN 0.703 nan 8.150 nan 0.000 0.489 66 T N 0.460 115.006 114.554 -0.013 0.000 2.932 66 T HA 0.555 4.905 4.350 0.000 0.000 0.289 66 T C -0.825 173.862 174.700 -0.021 0.000 1.039 66 T CA -0.098 61.994 62.100 -0.014 0.000 1.024 66 T CB 1.206 70.061 68.868 -0.022 0.000 1.090 66 T HN 0.526 nan 8.240 nan 0.000 0.496 67 I N 1.609 122.167 120.570 -0.019 0.000 2.433 67 I HA 0.525 4.695 4.170 0.000 0.000 0.292 67 I C 0.192 176.286 176.117 -0.039 0.000 1.001 67 I CA -0.159 61.125 61.300 -0.028 0.000 1.119 67 I CB 1.839 39.826 38.000 -0.022 0.000 1.289 67 I HN 0.592 nan 8.210 nan 0.000 0.438 68 S N 4.345 120.015 115.700 -0.050 0.000 2.614 68 S HA 0.186 4.656 4.470 0.000 0.000 0.265 68 S C 0.914 175.470 174.600 -0.074 0.000 1.303 68 S CA -0.283 57.883 58.200 -0.058 0.000 1.000 68 S CB 0.529 63.691 63.200 -0.062 0.000 0.935 68 S HN 0.708 nan 8.310 nan 0.000 0.551 69 D N 1.824 122.179 120.400 -0.074 0.000 2.137 69 D HA -0.158 4.482 4.640 0.000 0.000 0.193 69 D C 2.002 178.229 176.300 -0.122 0.000 0.993 69 D CA 1.392 55.341 54.000 -0.085 0.000 0.846 69 D CB -0.412 40.342 40.800 -0.077 0.000 0.990 69 D HN 0.482 nan 8.370 nan 0.000 0.448 70 R N 1.244 121.649 120.500 -0.158 0.000 2.115 70 R HA -0.158 4.182 4.340 0.000 0.000 0.239 70 R C 2.318 178.458 176.300 -0.267 0.000 1.133 70 R CA 1.674 57.629 56.100 -0.241 0.000 0.935 70 R CB -1.247 28.868 30.300 -0.309 0.000 0.853 70 R HN 0.205 nan 8.270 nan 0.000 0.433 71 V N 0.592 120.372 119.914 -0.222 0.000 2.332 71 V HA -0.209 3.911 4.120 0.000 0.000 0.248 71 V C 2.100 178.108 176.094 -0.142 0.000 1.055 71 V CA 2.514 64.701 62.300 -0.188 0.000 1.038 71 V CB -0.921 30.831 31.823 -0.118 0.000 0.651 71 V HN 0.519 nan 8.190 nan 0.000 0.450 72 A N -0.374 122.380 122.820 -0.111 0.000 2.024 72 A HA -0.004 4.316 4.320 0.000 0.000 0.220 72 A C 2.370 179.899 177.584 -0.092 0.000 1.164 72 A CA 2.042 54.030 52.037 -0.082 0.000 0.643 72 A CB -0.851 18.110 19.000 -0.065 0.000 0.806 72 A HN 0.941 nan 8.150 nan 0.000 0.451 73 A N -0.415 122.329 122.820 -0.126 0.000 2.014 73 A HA 0.134 4.454 4.320 0.000 0.000 0.218 73 A C 2.081 179.587 177.584 -0.130 0.000 1.163 73 A CA 1.043 53.005 52.037 -0.125 0.000 0.652 73 A CB -0.402 18.507 19.000 -0.151 0.000 0.808 73 A HN 0.469 nan 8.150 nan 0.000 0.449 74 L N -0.093 121.031 121.223 -0.164 0.000 1.961 74 L HA -0.203 4.137 4.340 0.000 0.000 0.210 74 L C 2.592 179.413 176.870 -0.082 0.000 1.072 74 L CA 1.890 56.645 54.840 -0.142 0.000 0.749 74 L CB -0.924 41.034 42.059 -0.168 0.000 0.889 74 L HN 0.562 nan 8.230 nan 0.000 0.432 75 I N -1.550 118.978 120.570 -0.070 0.000 2.185 75 I HA -0.329 3.841 4.170 0.000 0.000 0.246 75 I C 2.506 178.600 176.117 -0.039 0.000 1.088 75 I CA 1.620 62.894 61.300 -0.045 0.000 1.347 75 I CB -0.708 37.272 38.000 -0.033 0.000 1.041 75 I HN 0.198 nan 8.210 nan 0.000 0.415 76 K N 1.366 121.739 120.400 -0.045 0.000 2.007 76 K HA -0.110 4.210 4.320 0.000 0.000 0.206 76 K C 2.071 178.650 176.600 -0.035 0.000 1.047 76 K CA 1.660 57.925 56.287 -0.037 0.000 0.937 76 K CB -0.439 32.037 32.500 -0.041 0.000 0.718 76 K HN 0.473 nan 8.250 nan 0.000 0.438 77 E N 0.894 121.068 120.200 -0.043 0.000 2.273 77 E HA -0.130 4.220 4.350 0.000 0.000 0.198 77 E C 0.513 177.098 176.600 -0.025 0.000 1.002 77 E CA 0.451 56.830 56.400 -0.034 0.000 0.828 77 E CB 0.109 29.785 29.700 -0.039 0.000 0.747 77 E HN -0.050 nan 8.360 nan 0.000 0.491 78 V N 2.699 122.596 119.914 -0.028 0.000 2.350 78 V HA 0.098 4.218 4.120 0.000 0.000 0.276 78 V C -0.338 175.743 176.094 -0.020 0.000 1.028 78 V CA -0.973 61.313 62.300 -0.024 0.000 0.860 78 V CB 0.633 32.439 31.823 -0.029 0.000 0.990 78 V HN 0.148 nan 8.190 nan 0.000 0.453 79 N N 6.535 125.225 118.700 -0.016 0.000 2.237 79 N HA 0.097 4.837 4.740 0.000 0.000 0.222 79 N C -0.413 175.090 175.510 -0.012 0.000 1.311 79 N CA -0.037 53.005 53.050 -0.013 0.000 0.880 79 N CB 0.434 38.914 38.487 -0.011 0.000 1.106 79 N HN 0.583 nan 8.380 nan 0.000 0.435 80 K N 0.000 120.394 120.400 -0.010 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 80 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543