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 1n34_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 I N -1.687 118.883 120.570 -0.001 0.000 3.501 4 I HA 0.747 4.917 4.170 0.000 0.000 0.297 4 I C -0.616 175.501 176.117 -0.001 0.000 1.199 4 I CA -0.947 60.352 61.300 -0.001 0.000 0.987 4 I CB 2.005 40.004 38.000 -0.002 0.000 1.365 4 I HN 0.598 nan 8.210 nan 0.000 0.574 5 R N 2.017 122.516 120.500 -0.001 0.000 2.535 5 R HA 0.678 5.018 4.340 0.000 0.000 0.274 5 R C -1.901 174.398 176.300 -0.001 0.000 1.090 5 R CA -0.514 55.586 56.100 -0.000 0.000 0.930 5 R CB 1.759 32.059 30.300 0.000 0.000 1.223 5 R HN 0.816 nan 8.270 nan 0.000 0.441 6 I N 2.176 122.746 120.570 -0.001 0.000 2.500 6 I HA 0.415 4.585 4.170 0.000 0.000 0.286 6 I C -0.591 175.526 176.117 -0.000 0.000 1.063 6 I CA -1.169 60.130 61.300 -0.002 0.000 1.062 6 I CB 2.041 40.039 38.000 -0.003 0.000 1.223 6 I HN 0.231 nan 8.210 nan 0.000 0.435 7 K N 6.419 126.818 120.400 -0.001 0.000 2.219 7 K HA 0.324 4.644 4.320 0.000 0.000 0.280 7 K C -0.568 176.032 176.600 0.001 0.000 1.104 7 K CA -0.556 55.732 56.287 0.001 0.000 0.925 7 K CB 0.953 33.453 32.500 0.000 0.000 1.261 7 K HN 0.496 nan 8.250 nan 0.000 0.445 8 L N 4.273 125.500 121.223 0.006 0.000 2.536 8 L HA 0.210 4.550 4.340 0.000 0.000 0.242 8 L C 0.577 177.460 176.870 0.022 0.000 1.280 8 L CA 0.245 55.090 54.840 0.007 0.000 1.221 8 L CB -0.507 41.555 42.059 0.005 0.000 1.449 8 L HN 0.178 nan 8.230 nan 0.000 0.405 9 R N 0.036 120.546 120.500 0.016 0.000 2.643 9 R HA 0.920 5.260 4.340 0.000 0.000 0.272 9 R C 0.293 176.606 176.300 0.020 0.000 0.995 9 R CA -0.680 55.441 56.100 0.034 0.000 1.032 9 R CB 1.913 32.226 30.300 0.021 0.000 1.126 9 R HN 0.481 nan 8.270 nan 0.000 0.505 10 G N -0.106 108.734 108.800 0.065 0.000 2.315 10 G HA2 0.134 4.094 3.960 0.000 0.000 0.294 10 G HA3 0.134 4.094 3.960 0.000 0.000 0.294 10 G C -0.330 174.717 174.900 0.244 0.000 1.300 10 G CA -0.864 44.258 45.100 0.037 0.000 0.843 10 G HN 0.472 nan 8.290 nan 0.000 0.527 11 F N -0.055 119.957 119.950 0.103 0.000 2.037 11 F HA 0.081 4.608 4.527 0.000 0.000 0.291 11 F C 1.893 177.835 175.800 0.238 0.000 1.137 11 F CA 0.742 58.815 58.000 0.121 0.000 1.178 11 F CB 0.108 39.157 39.000 0.082 0.000 0.995 11 F HN 0.364 nan 8.300 nan 0.000 0.472 12 D N 0.169 120.811 120.400 0.403 0.000 2.383 12 D HA -0.150 4.490 4.640 0.000 0.000 0.233 12 D C 0.841 177.294 176.300 0.256 0.000 1.233 12 D CA 0.497 54.672 54.000 0.293 0.000 0.881 12 D CB 0.673 41.570 40.800 0.163 0.000 1.212 12 D HN 0.398 nan 8.370 nan 0.000 0.467 13 H N 1.815 120.833 119.070 -0.086 0.000 2.368 13 H HA 0.038 4.594 4.556 0.000 0.000 0.311 13 H C 1.320 176.477 175.328 -0.285 0.000 1.042 13 H CA 1.000 56.739 56.048 -0.516 0.000 1.377 13 H CB -0.185 29.277 29.762 -0.500 0.000 1.473 13 H HN 0.360 nan 8.280 nan 0.000 0.593 14 K N 0.797 120.445 120.400 -1.254 0.000 2.374 14 K HA 0.226 4.546 4.320 0.000 0.000 0.196 14 K C 1.212 177.604 176.600 -0.346 0.000 1.023 14 K CA 0.517 56.359 56.287 -0.741 0.000 1.103 14 K CB 0.368 32.389 32.500 -0.799 0.000 0.848 14 K HN 0.137 nan 8.250 nan 0.000 0.528 15 T N 0.718 115.125 114.554 -0.244 0.000 2.983 15 T HA 0.120 4.470 4.350 0.000 0.000 0.250 15 T C 1.243 175.898 174.700 -0.075 0.000 1.037 15 T CA 0.234 62.268 62.100 -0.110 0.000 1.142 15 T CB -0.037 68.804 68.868 -0.045 0.000 0.876 15 T HN 0.065 nan 8.240 nan 0.000 0.455 16 L N 2.161 123.347 121.223 -0.062 0.000 2.265 16 L HA -0.096 4.244 4.340 0.000 0.000 0.215 16 L C 2.291 179.133 176.870 -0.047 0.000 1.117 16 L CA 1.684 56.507 54.840 -0.028 0.000 0.782 16 L CB -0.870 41.197 42.059 0.015 0.000 0.914 16 L HN 0.392 nan 8.230 nan 0.000 0.441 17 D N -0.341 120.005 120.400 -0.091 0.000 2.091 17 D HA -0.127 4.513 4.640 0.000 0.000 0.199 17 D C 1.993 178.252 176.300 -0.068 0.000 0.980 17 D CA 1.326 55.274 54.000 -0.087 0.000 0.831 17 D CB 0.581 41.298 40.800 -0.139 0.000 0.987 17 D HN 0.216 nan 8.370 nan 0.000 0.460 18 A N 0.488 123.261 122.820 -0.079 0.000 1.841 18 A HA -0.071 4.249 4.320 0.000 0.000 0.214 18 A C 2.169 179.729 177.584 -0.039 0.000 1.195 18 A CA 1.469 53.472 52.037 -0.057 0.000 0.611 18 A CB -0.786 18.178 19.000 -0.060 0.000 0.835 18 A HN 0.247 nan 8.150 nan 0.000 0.443 19 S N -0.338 115.340 115.700 -0.036 0.000 3.110 19 S HA 0.380 4.850 4.470 0.000 0.000 0.253 19 S C 0.527 175.114 174.600 -0.023 0.000 1.074 19 S CA 0.681 58.866 58.200 -0.026 0.000 1.201 19 S CB -0.497 62.690 63.200 -0.023 0.000 0.889 19 S HN 1.169 nan 8.310 nan 0.000 0.490 20 A N 0.364 123.170 122.820 -0.024 0.000 2.360 20 A HA 0.242 4.562 4.320 0.000 0.000 0.220 20 A C 0.694 178.266 177.584 -0.020 0.000 2.743 20 A CA -0.283 51.743 52.037 -0.019 0.000 1.679 20 A CB -0.227 18.762 19.000 -0.017 0.000 0.422 20 A HN 0.275 nan 8.150 nan 0.000 0.653 21 Q N 0.650 120.436 119.800 -0.024 0.000 2.280 21 Q HA 0.168 4.508 4.340 0.000 0.000 0.228 21 Q C 1.298 177.287 176.000 -0.018 0.000 0.857 21 Q CA 1.500 57.289 55.803 -0.023 0.000 0.939 21 Q CB 0.028 28.748 28.738 -0.030 0.000 1.114 21 Q HN 0.541 nan 8.270 nan 0.000 0.514 22 K N -0.736 119.654 120.400 -0.017 0.000 2.352 22 K HA 0.201 4.521 4.320 0.000 0.000 0.194 22 K C 0.304 176.898 176.600 -0.011 0.000 1.038 22 K CA 0.319 56.597 56.287 -0.013 0.000 1.023 22 K CB 0.242 32.734 32.500 -0.013 0.000 0.840 22 K HN 0.052 nan 8.250 nan 0.000 0.519 23 I N 2.822 123.385 120.570 -0.012 0.000 2.280 23 I HA 0.071 4.241 4.170 0.000 0.000 0.287 23 I C 0.045 176.157 176.117 -0.009 0.000 1.121 23 I CA 0.056 61.350 61.300 -0.010 0.000 1.798 23 I CB -0.871 37.123 38.000 -0.010 0.000 1.489 23 I HN -0.006 nan 8.210 nan 0.000 0.805 24 V N 2.679 122.589 119.914 -0.008 0.000 5.619 24 V HA 0.087 4.207 4.120 0.000 0.000 0.099 24 V C 1.589 177.679 176.094 -0.006 0.000 0.898 24 V CA -0.238 62.058 62.300 -0.007 0.000 1.288 24 V CB -0.260 31.558 31.823 -0.008 0.000 2.171 24 V HN 0.230 nan 8.190 nan 0.000 0.497 25 E N 1.759 121.956 120.200 -0.006 0.000 2.209 25 E HA -0.097 4.253 4.350 0.000 0.000 0.196 25 E C 1.989 178.586 176.600 -0.005 0.000 0.993 25 E CA 1.359 57.757 56.400 -0.005 0.000 0.819 25 E CB -0.613 29.084 29.700 -0.005 0.000 0.745 25 E HN 0.593 nan 8.360 nan 0.000 0.477 26 A N 0.888 123.705 122.820 -0.005 0.000 1.954 26 A HA -0.257 4.063 4.320 0.000 0.000 0.222 26 A C 2.118 179.699 177.584 -0.004 0.000 1.199 26 A CA 2.297 54.331 52.037 -0.005 0.000 0.657 26 A CB -0.571 18.425 19.000 -0.006 0.000 0.823 26 A HN 0.322 nan 8.150 nan 0.000 0.463 27 A N -1.277 121.541 122.820 -0.004 0.000 2.603 27 A HA 0.358 4.678 4.320 0.000 0.000 0.277 27 A C 1.120 178.703 177.584 -0.003 0.000 1.158 27 A CA 0.322 52.357 52.037 -0.004 0.000 0.962 27 A CB 0.065 19.062 19.000 -0.004 0.000 1.189 27 A HN 0.600 nan 8.150 nan 0.000 0.552 28 R N 0.143 120.641 120.500 -0.003 0.000 2.721 28 R HA 0.281 4.621 4.340 0.000 0.000 0.296 28 R C -0.329 175.970 176.300 -0.002 0.000 1.174 28 R CA -0.250 55.848 56.100 -0.003 0.000 1.129 28 R CB -0.341 29.958 30.300 -0.003 0.000 1.316 28 R HN 0.248 nan 8.270 nan 0.000 0.571 29 R N 0.747 121.245 120.500 -0.002 0.000 2.881 29 R HA 0.181 4.521 4.340 0.000 0.000 0.331 29 R C -0.256 176.043 176.300 -0.002 0.000 1.207 29 R CA 0.065 56.164 56.100 -0.002 0.000 1.265 29 R CB 1.061 31.359 30.300 -0.002 0.000 1.351 29 R HN 0.485 nan 8.270 nan 0.000 0.613 30 S N -3.318 112.381 115.700 -0.002 0.000 1.853 30 S HA 0.027 4.497 4.470 0.000 0.000 0.218 30 S C 0.956 175.555 174.600 -0.002 0.000 0.823 30 S CA 0.088 58.287 58.200 -0.002 0.000 1.614 30 S CB 0.065 63.264 63.200 -0.002 0.000 1.088 30 S HN 0.357 nan 8.310 nan 0.000 0.475 31 G N 1.655 110.454 108.800 -0.002 0.000 2.639 31 G HA2 0.798 4.758 3.960 0.000 0.000 0.201 31 G HA3 0.798 4.758 3.960 0.000 0.000 0.201 31 G C 0.300 175.199 174.900 -0.001 0.000 1.260 31 G CA 0.579 45.678 45.100 -0.001 0.000 0.749 31 G HN 1.334 nan 8.290 nan 0.000 0.611 32 A N -1.547 121.272 122.820 -0.001 0.000 3.251 32 A HA 0.697 5.017 4.320 0.000 0.000 0.303 32 A C -0.728 176.856 177.584 -0.001 0.000 1.144 32 A CA -0.256 51.780 52.037 -0.001 0.000 0.606 32 A CB 0.089 19.089 19.000 -0.001 0.000 1.494 32 A HN 0.170 nan 8.150 nan 0.000 0.653 33 Q N -0.974 118.826 119.800 -0.001 0.000 2.665 33 Q HA 0.684 5.024 4.340 0.000 0.000 0.189 33 Q C -0.375 175.624 176.000 -0.001 0.000 1.118 33 Q CA -0.063 55.739 55.803 -0.001 0.000 0.849 33 Q CB 0.225 28.963 28.738 -0.001 0.000 3.715 33 Q HN 0.658 nan 8.270 nan 0.000 0.439 34 V N -0.735 119.178 119.914 -0.001 0.000 3.078 34 V HA 0.265 4.385 4.120 0.000 0.000 0.311 34 V C 0.043 176.137 176.094 -0.001 0.000 1.138 34 V CA -0.570 61.729 62.300 -0.001 0.000 1.007 34 V CB 2.271 34.093 31.823 -0.002 0.000 1.045 34 V HN 0.669 nan 8.190 nan 0.000 0.432 35 S N 1.750 117.449 115.700 -0.000 0.000 2.720 35 S HA 0.337 4.807 4.470 0.000 0.000 0.222 35 S C 0.747 175.348 174.600 0.001 0.000 0.958 35 S CA 0.635 58.835 58.200 0.001 0.000 0.943 35 S CB -0.607 62.593 63.200 0.001 0.000 0.779 35 S HN 1.598 nan 8.310 nan 0.000 0.526 36 G N 2.954 111.754 108.800 -0.000 0.000 2.785 36 G HA2 -0.168 3.792 3.960 0.000 0.000 0.685 36 G HA3 -0.168 3.792 3.960 0.000 0.000 0.685 36 G C -3.161 171.739 174.900 -0.000 0.000 1.480 36 G CA -1.007 44.093 45.100 -0.000 0.000 0.915 36 G HN 0.133 nan 8.290 nan 0.000 0.576 37 P HA 0.307 nan 4.420 nan 0.000 0.256 37 P C 0.678 177.979 177.300 0.001 0.000 1.689 37 P CA -0.196 62.903 63.100 -0.002 0.000 1.124 37 P CB -0.306 31.390 31.700 -0.006 0.000 1.766 38 I N 3.054 123.627 120.570 0.005 0.000 2.416 38 I HA 0.264 4.434 4.170 0.000 0.000 0.288 38 I C -1.447 174.679 176.117 0.015 0.000 1.051 38 I CA -2.581 58.725 61.300 0.009 0.000 1.375 38 I CB 0.769 38.775 38.000 0.010 0.000 1.407 38 I HN 0.054 nan 8.210 nan 0.000 0.516 39 P HA -0.046 nan 4.420 nan 0.000 0.197 39 P C 0.260 177.585 177.300 0.043 0.000 1.076 39 P CA 0.302 63.421 63.100 0.031 0.000 0.876 39 P CB 0.707 32.425 31.700 0.031 0.000 0.705 40 L N -3.329 117.919 121.223 0.042 0.000 0.933 40 L HA -0.034 4.306 4.340 0.000 0.000 0.418 40 L C -2.747 174.155 176.870 0.053 0.000 1.003 40 L CA -0.900 53.964 54.840 0.041 0.000 1.179 40 L CB -1.047 41.034 42.059 0.038 0.000 1.177 40 L HN 0.078 nan 8.230 nan 0.000 0.671 41 P HA 0.064 nan 4.420 nan 0.000 0.258 41 P C -0.687 176.631 177.300 0.031 0.000 1.172 41 P CA 0.385 63.506 63.100 0.035 0.000 0.762 41 P CB 0.485 32.196 31.700 0.019 0.000 0.764 42 T N 4.955 119.528 114.554 0.032 0.000 2.832 42 T HA 0.243 4.593 4.350 0.000 0.000 0.296 42 T C 0.457 175.124 174.700 -0.056 0.000 0.968 42 T CA -0.358 61.727 62.100 -0.025 0.000 1.107 42 T CB 0.353 69.171 68.868 -0.083 0.000 0.916 42 T HN 0.219 nan 8.240 nan 0.000 0.517 43 R N 2.397 122.858 120.500 -0.065 0.000 2.229 43 R HA 0.508 4.848 4.340 0.000 0.000 0.332 43 R C -0.756 175.493 176.300 -0.084 0.000 0.989 43 R CA -0.521 55.545 56.100 -0.056 0.000 0.842 43 R CB 1.045 31.328 30.300 -0.029 0.000 1.119 43 R HN 0.383 nan 8.270 nan 0.000 0.456 44 V N 3.712 123.570 119.914 -0.095 0.000 2.617 44 V HA 0.433 4.553 4.120 0.000 0.000 0.298 44 V C 0.364 176.369 176.094 -0.149 0.000 1.048 44 V CA -0.857 61.369 62.300 -0.123 0.000 0.964 44 V CB 1.771 33.525 31.823 -0.115 0.000 1.004 44 V HN 0.683 nan 8.190 nan 0.000 0.466 45 R N 3.537 123.900 120.500 -0.228 0.000 2.310 45 R HA 0.494 4.834 4.340 0.000 0.000 0.316 45 R C -0.544 175.303 176.300 -0.754 0.000 1.004 45 R CA -0.778 55.103 56.100 -0.365 0.000 0.900 45 R CB 1.331 31.458 30.300 -0.288 0.000 1.152 45 R HN 0.585 nan 8.270 nan 0.000 0.513 46 R N 2.347 122.512 120.500 -0.559 0.000 2.546 46 R HA 0.542 4.882 4.340 0.000 0.000 0.266 46 R C -0.165 175.743 176.300 -0.652 0.000 1.086 46 R CA -0.369 55.406 56.100 -0.542 0.000 1.160 46 R CB 0.375 30.622 30.300 -0.087 0.000 1.138 46 R HN 0.356 nan 8.270 nan 0.000 0.567 47 F N -2.695 117.271 119.950 0.026 0.000 2.769 47 F HA 0.470 4.997 4.527 0.000 0.000 0.313 47 F C -0.929 174.739 175.800 -0.220 0.000 1.146 47 F CA -1.359 56.612 58.000 -0.048 0.000 0.934 47 F CB 0.870 39.878 39.000 0.013 0.000 1.283 47 F HN 0.551 nan 8.300 nan 0.000 0.443 48 T N -0.779 113.771 114.554 -0.008 0.000 3.047 48 T HA 0.765 5.115 4.350 0.000 0.000 0.340 48 T C -1.533 173.095 174.700 -0.120 0.000 1.421 48 T CA -0.865 61.093 62.100 -0.236 0.000 1.090 48 T CB 1.396 69.928 68.868 -0.560 0.000 1.292 48 T HN 1.482 nan 8.240 nan 0.000 0.480 49 V N 0.168 120.010 119.914 -0.121 0.000 3.048 49 V HA 0.539 4.659 4.120 0.000 0.000 0.303 49 V C 0.364 176.431 176.094 -0.045 0.000 1.214 49 V CA -1.744 60.520 62.300 -0.060 0.000 0.984 49 V CB 1.677 33.480 31.823 -0.035 0.000 1.054 49 V HN 1.265 nan 8.190 nan 0.000 0.430 50 I N -0.417 120.146 120.570 -0.011 0.000 3.417 50 I HA -0.119 4.051 4.170 0.000 0.000 0.317 50 I C 1.582 177.712 176.117 0.022 0.000 1.257 50 I CA 0.414 61.727 61.300 0.022 0.000 1.379 50 I CB -0.414 37.615 38.000 0.050 0.000 1.419 50 I HN 0.876 nan 8.210 nan 0.000 0.507 51 R N 4.639 125.142 120.500 0.005 0.000 2.211 51 R HA -0.058 4.282 4.340 0.000 0.000 0.240 51 R C 1.070 177.389 176.300 0.032 0.000 1.144 51 R CA 1.177 57.275 56.100 -0.003 0.000 0.992 51 R CB -0.018 30.265 30.300 -0.028 0.000 0.869 51 R HN 0.908 nan 8.270 nan 0.000 0.462 52 G N -0.299 108.547 108.800 0.078 0.000 2.412 52 G HA2 0.274 4.234 3.960 0.000 0.000 0.318 52 G HA3 0.274 4.234 3.960 0.000 0.000 0.318 52 G C -1.968 173.021 174.900 0.148 0.000 1.146 52 G CA -1.207 43.975 45.100 0.136 0.000 0.882 52 G HN 0.049 nan 8.290 nan 0.000 0.501 53 P HA 0.071 nan 4.420 nan 0.000 0.236 53 P C -0.248 177.169 177.300 0.195 0.000 1.177 53 P CA 0.581 63.760 63.100 0.133 0.000 0.773 53 P CB 0.312 32.081 31.700 0.115 0.000 0.878 54 F N 1.018 120.994 119.950 0.043 0.000 2.651 54 F HA 0.341 4.868 4.527 0.000 0.000 0.329 54 F C -0.325 175.392 175.800 -0.138 0.000 1.186 54 F CA -0.979 57.007 58.000 -0.024 0.000 1.046 54 F CB 1.399 40.384 39.000 -0.024 0.000 1.296 54 F HN -0.185 nan 8.300 nan 0.000 0.497 55 K N 5.426 126.099 120.400 0.454 0.000 1.016 55 K HA -0.236 4.084 4.320 0.000 0.000 0.786 55 K C -1.561 174.937 176.600 -0.169 0.000 1.947 55 K CA 1.045 57.341 56.287 0.015 0.000 1.330 55 K CB -0.737 31.613 32.500 -0.250 0.000 2.468 55 K HN 1.038 nan 8.250 nan 0.000 0.366 56 H N -1.726 117.390 119.070 0.076 0.000 3.698 56 H HA -0.050 4.506 4.556 0.000 0.000 0.392 56 H C 0.264 175.610 175.328 0.029 0.000 1.209 56 H CA 0.750 56.821 56.048 0.038 0.000 1.335 56 H CB -1.162 28.618 29.762 0.029 0.000 1.429 56 H HN 0.690 nan 8.280 nan 0.000 0.425 57 K N 1.318 121.788 120.400 0.116 0.000 2.991 57 K HA -0.004 4.316 4.320 0.000 0.000 0.338 57 K C -0.107 176.535 176.600 0.069 0.000 1.038 57 K CA 0.342 56.672 56.287 0.071 0.000 1.099 57 K CB 0.225 32.754 32.500 0.049 0.000 1.090 57 K HN 0.502 nan 8.250 nan 0.000 0.449 58 D N 0.514 120.941 120.400 0.045 0.000 7.523 58 D HA -0.229 4.411 4.640 0.000 0.000 0.161 58 D C 0.049 176.365 176.300 0.026 0.000 1.058 58 D CA 1.195 55.214 54.000 0.032 0.000 0.928 58 D CB -0.460 40.357 40.800 0.028 0.000 1.565 58 D HN 0.615 nan 8.370 nan 0.000 0.890 59 S N 1.468 117.178 115.700 0.017 0.000 6.851 59 S HA -0.102 4.368 4.470 0.000 0.000 0.102 59 S C -0.049 174.541 174.600 -0.017 0.000 1.485 59 S CA 1.104 59.303 58.200 -0.001 0.000 1.141 59 S CB -0.452 62.745 63.200 -0.006 0.000 0.998 59 S HN 0.593 nan 8.310 nan 0.000 0.493 60 R N 1.138 121.619 120.500 -0.033 0.000 3.746 60 R HA -0.126 4.214 4.340 0.000 0.000 0.465 60 R C -0.019 176.184 176.300 -0.162 0.000 0.725 60 R CA 2.682 58.738 56.100 -0.074 0.000 1.545 60 R CB -2.179 28.079 30.300 -0.071 0.000 2.197 60 R HN 1.159 nan 8.270 nan 0.000 0.438 61 E N -0.226 119.880 120.200 -0.157 0.000 7.619 61 E HA -0.265 4.085 4.350 0.000 0.000 0.464 61 E C -1.163 175.168 176.600 -0.447 0.000 0.419 61 E CA 1.064 57.305 56.400 -0.264 0.000 0.751 61 E CB -0.081 29.416 29.700 -0.337 0.000 0.967 61 E HN 0.460 nan 8.360 nan 0.000 0.328 62 H N 2.560 121.395 119.070 -0.393 0.000 2.463 62 H HA 0.666 5.222 4.556 0.000 0.000 0.332 62 H C -0.693 174.425 175.328 -0.352 0.000 1.127 62 H CA 0.073 55.945 56.048 -0.293 0.000 1.238 62 H CB 0.860 30.559 29.762 -0.105 0.000 1.478 62 H HN 0.315 nan 8.280 nan 0.000 0.499 63 F N 1.455 121.574 119.950 0.283 0.000 2.574 63 F HA 0.212 4.739 4.527 0.000 0.000 0.313 63 F C 0.416 176.380 175.800 0.274 0.000 1.130 63 F CA -0.820 57.371 58.000 0.318 0.000 0.936 63 F CB 1.907 41.134 39.000 0.378 0.000 1.219 63 F HN 0.639 nan 8.300 nan 0.000 0.445 64 E N 2.760 123.153 120.200 0.320 0.000 3.400 64 E HA 0.695 5.045 4.350 0.000 0.000 0.416 64 E C -0.875 175.703 176.600 -0.037 0.000 0.439 64 E CA -0.739 55.673 56.400 0.020 0.000 2.569 64 E CB 1.949 31.655 29.700 0.011 0.000 2.190 64 E HN 0.599 nan 8.360 nan 0.000 0.497 65 L N 0.451 121.616 121.223 -0.096 0.000 5.346 65 L HA 0.050 4.390 4.340 0.000 0.000 0.234 65 L C -1.576 175.203 176.870 -0.152 0.000 1.179 65 L CA -0.149 54.598 54.840 -0.154 0.000 1.130 65 L CB 0.104 42.084 42.059 -0.132 0.000 1.624 65 L HN 0.481 nan 8.230 nan 0.000 0.516 66 R N 2.016 122.436 120.500 -0.134 0.000 2.216 66 R HA 0.379 4.719 4.340 0.000 0.000 0.332 66 R C -0.209 175.942 176.300 -0.248 0.000 1.056 66 R CA -0.425 55.542 56.100 -0.222 0.000 0.901 66 R CB 1.111 31.235 30.300 -0.292 0.000 1.039 66 R HN 0.296 nan 8.270 nan 0.000 0.456 67 T N 4.728 119.184 114.554 -0.163 0.000 2.794 67 T HA 0.141 4.491 4.350 0.000 0.000 0.304 67 T C 0.067 174.685 174.700 -0.137 0.000 0.973 67 T CA -0.364 61.721 62.100 -0.023 0.000 0.972 67 T CB -0.050 68.850 68.868 0.054 0.000 0.952 67 T HN 0.330 nan 8.240 nan 0.000 0.509 68 H N 3.110 122.245 119.070 0.107 0.000 2.508 68 H HA 0.421 4.977 4.556 0.000 0.000 0.358 68 H C 0.216 175.575 175.328 0.051 0.000 1.212 68 H CA -0.517 55.577 56.048 0.076 0.000 1.356 68 H CB 0.946 30.761 29.762 0.088 0.000 1.525 68 H HN 0.463 nan 8.280 nan 0.000 0.578 69 N N 1.214 120.018 118.700 0.174 0.000 2.262 69 N HA 0.418 5.158 4.740 0.000 0.000 0.295 69 N C -0.339 175.214 175.510 0.072 0.000 1.161 69 N CA -0.695 52.410 53.050 0.093 0.000 0.767 69 N CB 3.002 41.526 38.487 0.061 0.000 1.499 69 N HN 0.534 nan 8.380 nan 0.000 0.476 70 R N 0.330 120.856 120.500 0.043 0.000 2.728 70 R HA 0.486 4.826 4.340 0.000 0.000 0.274 70 R C -0.440 175.869 176.300 0.016 0.000 1.032 70 R CA -0.599 55.517 56.100 0.025 0.000 0.866 70 R CB 1.082 31.391 30.300 0.015 0.000 1.263 70 R HN 0.464 nan 8.270 nan 0.000 0.475 71 L N -0.672 120.557 121.223 0.009 0.000 2.376 71 L HA 0.279 4.619 4.340 0.000 0.000 0.153 71 L C 0.641 177.511 176.870 0.001 0.000 1.272 71 L CA 0.078 54.921 54.840 0.005 0.000 1.005 71 L CB 0.025 42.088 42.059 0.007 0.000 2.027 71 L HN 0.558 nan 8.230 nan 0.000 0.495 72 V N -1.611 118.303 119.914 0.001 0.000 0.649 72 V HA -0.320 3.800 4.120 0.000 0.000 0.092 72 V C -1.136 174.958 176.094 -0.001 0.000 1.327 72 V CA 1.040 63.339 62.300 -0.001 0.000 3.229 72 V CB -1.320 30.501 31.823 -0.003 0.000 0.469 72 V HN 0.700 nan 8.190 nan 0.000 0.466 73 D N -0.152 120.247 120.400 -0.001 0.000 9.995 73 D HA -0.067 4.573 4.640 0.000 0.000 0.302 73 D C -1.093 175.206 176.300 -0.001 0.000 2.824 73 D CA 1.063 55.062 54.000 -0.001 0.000 2.571 73 D CB -0.418 40.382 40.800 0.000 0.000 1.084 73 D HN 0.742 nan 8.370 nan 0.000 0.817 74 I N 2.798 123.367 120.570 -0.002 0.000 2.325 74 I HA 0.306 4.476 4.170 0.000 0.000 0.291 74 I C 0.792 176.909 176.117 -0.001 0.000 1.019 74 I CA -0.357 60.941 61.300 -0.002 0.000 1.302 74 I CB 0.835 38.833 38.000 -0.003 0.000 1.401 74 I HN 0.297 nan 8.210 nan 0.000 0.485 75 I N 6.062 126.631 120.570 -0.001 0.000 2.720 75 I HA 0.099 4.269 4.170 0.000 0.000 0.287 75 I C 0.473 176.590 176.117 -0.001 0.000 1.090 75 I CA -0.452 60.847 61.300 -0.001 0.000 1.384 75 I CB 0.202 38.202 38.000 -0.000 0.000 1.420 75 I HN 0.612 nan 8.210 nan 0.000 0.575 76 N N 3.407 122.107 118.700 -0.001 0.000 2.696 76 N HA -0.147 4.593 4.740 0.000 0.000 0.271 76 N C -2.320 173.190 175.510 -0.001 0.000 0.997 76 N CA 0.276 53.325 53.050 -0.001 0.000 0.801 76 N CB -0.848 37.638 38.487 -0.001 0.000 0.913 76 N HN 0.436 nan 8.380 nan 0.000 0.557 77 P HA 0.101 nan 4.420 nan 0.000 0.219 77 P C -0.796 176.503 177.300 -0.002 0.000 1.847 77 P CA -0.368 62.731 63.100 -0.002 0.000 1.059 77 P CB 0.063 31.762 31.700 -0.002 0.000 1.900 78 N N 3.885 122.584 118.700 -0.001 0.000 2.349 78 N HA -0.095 4.646 4.740 0.000 0.000 0.296 78 N C 1.313 176.822 175.510 -0.002 0.000 1.304 78 N CA 0.486 53.535 53.050 -0.001 0.000 1.051 78 N CB -0.145 38.341 38.487 -0.001 0.000 1.466 78 N HN 0.373 nan 8.380 nan 0.000 0.487 79 R N 1.432 121.931 120.500 -0.002 0.000 3.110 79 R HA -0.408 3.932 4.340 0.000 0.000 0.325 79 R C 1.556 177.855 176.300 -0.002 0.000 0.816 79 R CA 2.511 58.610 56.100 -0.002 0.000 0.429 79 R CB -1.145 29.154 30.300 -0.002 0.000 0.588 79 R HN 0.504 nan 8.270 nan 0.000 0.271 80 K N 1.323 121.722 120.400 -0.002 0.000 2.362 80 K HA -0.092 4.228 4.320 0.000 0.000 0.202 80 K C 0.665 177.264 176.600 -0.002 0.000 1.045 80 K CA 2.060 58.345 56.287 -0.002 0.000 0.936 80 K CB -0.052 32.447 32.500 -0.002 0.000 0.747 80 K HN 0.407 nan 8.250 nan 0.000 0.467 81 T N 0.811 115.364 114.554 -0.002 0.000 3.366 81 T HA 0.211 4.561 4.350 0.000 0.000 0.249 81 T C 1.011 175.709 174.700 -0.002 0.000 1.028 81 T CA 0.183 62.282 62.100 -0.002 0.000 0.938 81 T CB -0.062 68.804 68.868 -0.002 0.000 1.046 81 T HN 0.272 nan 8.240 nan 0.000 0.587 82 I N -1.033 119.536 120.570 -0.003 0.000 5.010 82 I HA 0.160 4.330 4.170 0.000 0.000 0.329 82 I C 1.523 177.638 176.117 -0.003 0.000 1.229 82 I CA 0.064 61.362 61.300 -0.003 0.000 1.399 82 I CB 0.530 38.529 38.000 -0.003 0.000 1.459 82 I HN 0.005 nan 8.210 nan 0.000 0.500 83 E N 1.526 121.725 120.200 -0.003 0.000 2.472 83 E HA -0.149 4.201 4.350 0.000 0.000 0.200 83 E C 1.809 178.407 176.600 -0.003 0.000 1.046 83 E CA 0.778 57.176 56.400 -0.003 0.000 0.871 83 E CB -0.057 29.642 29.700 -0.003 0.000 0.806 83 E HN 0.463 nan 8.360 nan 0.000 0.533 84 Q N -0.590 119.208 119.800 -0.003 0.000 2.167 84 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 84 Q C 0.452 176.449 176.000 -0.004 0.000 0.970 84 Q CA 0.875 56.676 55.803 -0.004 0.000 0.855 84 Q CB 0.031 28.767 28.738 -0.003 0.000 0.911 84 Q HN 0.274 nan 8.270 nan 0.000 0.438 85 L N -3.392 117.829 121.223 -0.004 0.000 2.913 85 L HA 0.423 4.763 4.340 0.000 0.000 0.283 85 L C 0.086 176.953 176.870 -0.005 0.000 1.336 85 L CA -0.402 54.435 54.840 -0.005 0.000 0.815 85 L CB 0.143 42.198 42.059 -0.006 0.000 1.188 85 L HN -0.132 nan 8.230 nan 0.000 0.551 86 M N 1.124 120.721 119.600 -0.005 0.000 1.713 86 M HA 0.079 4.559 4.480 0.000 0.000 0.081 86 M C 1.512 177.808 176.300 -0.005 0.000 0.916 86 M CA 1.721 57.018 55.300 -0.005 0.000 0.508 86 M CB -0.066 32.532 32.600 -0.004 0.000 0.536 86 M HN 0.584 nan 8.290 nan 0.000 0.277 87 T N 0.613 115.164 114.554 -0.005 0.000 3.792 87 T HA 0.424 4.774 4.350 0.000 0.000 0.233 87 T C -0.259 174.438 174.700 -0.006 0.000 0.860 87 T CA -0.341 61.756 62.100 -0.006 0.000 0.915 87 T CB -2.106 66.758 68.868 -0.006 0.000 1.216 87 T HN 0.393 nan 8.240 nan 0.000 0.664 88 L N -0.542 120.677 121.223 -0.006 0.000 2.325 88 L HA 0.895 5.235 4.340 0.000 0.000 0.281 88 L C -0.648 176.218 176.870 -0.007 0.000 1.004 88 L CA -0.875 53.962 54.840 -0.006 0.000 0.823 88 L CB 1.353 43.408 42.059 -0.006 0.000 1.236 88 L HN 0.214 nan 8.230 nan 0.000 0.415 89 D N 3.577 123.972 120.400 -0.008 0.000 2.970 89 D HA 0.284 4.924 4.640 0.000 0.000 0.344 89 D C -0.067 176.228 176.300 -0.009 0.000 1.365 89 D CA -0.257 53.737 54.000 -0.009 0.000 0.910 89 D CB 1.614 42.408 40.800 -0.010 0.000 1.445 89 D HN 0.663 nan 8.370 nan 0.000 0.532 90 L N -4.991 116.226 121.223 -0.010 0.000 3.195 90 L HA 0.432 4.772 4.340 0.000 0.000 0.290 90 L C -2.082 174.781 176.870 -0.011 0.000 1.092 90 L CA -0.594 54.241 54.840 -0.010 0.000 1.094 90 L CB -1.157 40.896 42.059 -0.010 0.000 1.743 90 L HN 0.031 nan 8.230 nan 0.000 0.579 91 P HA -0.017 nan 4.420 nan 0.000 0.257 91 P C -0.002 177.288 177.300 -0.016 0.000 1.144 91 P CA 1.048 64.138 63.100 -0.016 0.000 0.761 91 P CB 0.871 32.560 31.700 -0.018 0.000 0.734 92 T N 1.894 116.440 114.554 -0.014 0.000 3.507 92 T HA 0.159 4.509 4.350 0.000 0.000 0.197 92 T C 1.640 176.328 174.700 -0.021 0.000 0.847 92 T CA 0.608 62.700 62.100 -0.013 0.000 1.531 92 T CB -0.629 68.236 68.868 -0.005 0.000 1.834 92 T HN 0.392 nan 8.240 nan 0.000 0.433 93 G N 1.654 110.446 108.800 -0.014 0.000 3.234 93 G HA2 0.354 4.314 3.960 0.000 0.000 0.221 93 G HA3 0.354 4.314 3.960 0.000 0.000 0.221 93 G C 0.113 174.980 174.900 -0.054 0.000 1.229 93 G CA 0.063 45.147 45.100 -0.027 0.000 0.909 93 G HN 0.316 nan 8.290 nan 0.000 0.510 94 V N -0.278 119.609 119.914 -0.045 0.000 2.850 94 V HA 0.593 4.713 4.120 0.000 0.000 0.315 94 V C -0.395 175.664 176.094 -0.058 0.000 1.064 94 V CA -0.971 61.301 62.300 -0.047 0.000 0.979 94 V CB 2.182 33.991 31.823 -0.023 0.000 1.039 94 V HN 0.243 nan 8.190 nan 0.000 0.452 95 E N 2.759 122.925 120.200 -0.057 0.000 2.314 95 E HA 0.647 4.997 4.350 0.000 0.000 0.272 95 E C -1.946 174.635 176.600 -0.031 0.000 0.884 95 E CA -0.479 55.890 56.400 -0.052 0.000 0.753 95 E CB 2.225 31.880 29.700 -0.076 0.000 1.213 95 E HN 0.617 nan 8.360 nan 0.000 0.432 96 I N 2.250 122.805 120.570 -0.025 0.000 2.775 96 I HA 0.336 4.506 4.170 0.000 0.000 0.295 96 I C -0.659 175.449 176.117 -0.015 0.000 1.287 96 I CA -0.713 60.577 61.300 -0.016 0.000 1.029 96 I CB 2.246 40.238 38.000 -0.013 0.000 1.282 96 I HN 0.359 nan 8.210 nan 0.000 0.426 97 E N 4.635 124.829 120.200 -0.011 0.000 2.408 97 E HA 0.636 4.986 4.350 0.000 0.000 0.275 97 E C -1.431 175.165 176.600 -0.006 0.000 0.935 97 E CA -0.776 55.619 56.400 -0.010 0.000 0.775 97 E CB 3.140 32.834 29.700 -0.010 0.000 1.277 97 E HN 0.276 nan 8.360 nan 0.000 0.455 98 I N 0.767 121.334 120.570 -0.006 0.000 2.603 98 I HA 0.479 4.649 4.170 0.000 0.000 0.300 98 I C -0.193 175.922 176.117 -0.003 0.000 1.017 98 I CA -0.477 60.821 61.300 -0.004 0.000 1.098 98 I CB 1.406 39.404 38.000 -0.004 0.000 1.279 98 I HN 0.358 nan 8.210 nan 0.000 0.437 99 K N 3.577 123.976 120.400 -0.002 0.000 2.530 99 K HA 0.563 4.883 4.320 0.000 0.000 0.338 99 K C -1.112 175.487 176.600 -0.001 0.000 1.340 99 K CA 0.025 56.311 56.287 -0.001 0.000 1.096 99 K CB 0.546 33.045 32.500 -0.001 0.000 1.398 99 K HN 0.963 nan 8.250 nan 0.000 0.503 100 T N 0.000 114.554 114.554 -0.001 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 100 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658