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 2znv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV LRLRGG 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 0.000 1 M C 0.000 176.221 176.300 -0.132 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.086 0.000 0.000 2 Q N 2.899 122.593 119.800 -0.176 0.000 2.243 2 Q HA 0.800 5.140 4.340 0.000 0.000 0.252 2 Q C -0.690 175.018 176.000 -0.487 0.000 0.909 2 Q CA -0.639 54.982 55.803 -0.303 0.000 0.922 2 Q CB 2.244 30.802 28.738 -0.301 0.000 1.215 2 Q HN 0.679 nan 8.270 nan 0.000 0.427 3 I N -2.129 118.111 120.570 -0.550 0.000 3.002 3 I HA 0.645 4.816 4.170 0.000 0.000 0.310 3 I C -1.180 174.474 176.117 -0.772 0.000 1.087 3 I CA -1.250 59.664 61.300 -0.644 0.000 1.017 3 I CB 1.712 39.522 38.000 -0.317 0.000 1.226 3 I HN 0.362 nan 8.210 nan 0.000 0.443 4 F N 2.030 121.954 119.950 -0.043 0.000 2.508 4 F HA 0.689 5.216 4.527 0.000 0.000 0.325 4 F C -0.365 175.391 175.800 -0.074 0.000 1.090 4 F CA -1.126 56.844 58.000 -0.049 0.000 0.945 4 F CB 2.224 41.199 39.000 -0.042 0.000 1.156 4 F HN 0.087 nan 8.300 nan 0.000 0.463 5 V N 2.870 122.848 119.914 0.107 0.000 2.376 5 V HA 0.305 4.425 4.120 0.000 0.000 0.287 5 V C -0.331 175.769 176.094 0.010 0.000 1.015 5 V CA -1.070 61.239 62.300 0.013 0.000 0.834 5 V CB 1.423 33.248 31.823 0.003 0.000 1.001 5 V HN 0.661 nan 8.190 nan 0.000 0.428 6 K N 3.267 123.631 120.400 -0.060 0.000 2.201 6 K HA 0.550 4.870 4.320 0.000 0.000 0.278 6 K C 0.440 177.069 176.600 0.048 0.000 1.027 6 K CA -0.299 55.979 56.287 -0.015 0.000 0.909 6 K CB 1.382 33.853 32.500 -0.048 0.000 1.062 6 K HN 0.865 nan 8.250 nan 0.000 0.465 7 T N 0.511 115.097 114.554 0.054 0.000 2.862 7 T HA 0.266 4.617 4.350 0.000 0.000 0.276 7 T C 0.984 175.728 174.700 0.074 0.000 0.974 7 T CA -0.735 61.402 62.100 0.061 0.000 0.966 7 T CB 0.530 69.421 68.868 0.038 0.000 1.072 7 T HN 0.563 nan 8.240 nan 0.000 0.538 8 L N 1.071 122.328 121.223 0.057 0.000 2.728 8 L HA 0.231 4.572 4.340 0.000 0.000 0.235 8 L C 1.664 178.550 176.870 0.027 0.000 1.197 8 L CA 0.073 54.939 54.840 0.043 0.000 0.992 8 L CB -0.369 41.709 42.059 0.031 0.000 1.263 8 L HN 1.024 nan 8.230 nan 0.000 0.484 9 T N -5.247 109.323 114.554 0.027 0.000 3.145 9 T HA 0.316 4.667 4.350 0.000 0.000 0.281 9 T C 1.157 175.866 174.700 0.015 0.000 1.003 9 T CA 0.301 62.411 62.100 0.018 0.000 0.901 9 T CB 0.935 69.813 68.868 0.015 0.000 1.112 9 T HN 0.263 nan 8.240 nan 0.000 0.535 10 G N 1.565 110.376 108.800 0.019 0.000 2.132 10 G HA2 -0.214 3.746 3.960 0.000 0.000 0.228 10 G HA3 -0.214 3.746 3.960 0.000 0.000 0.228 10 G C -0.251 174.654 174.900 0.009 0.000 1.000 10 G CA 0.152 45.259 45.100 0.012 0.000 0.693 10 G HN 0.855 nan 8.290 nan 0.000 0.515 11 K N 0.296 120.704 120.400 0.014 0.000 2.259 11 K HA 0.708 5.028 4.320 0.000 0.000 0.252 11 K C -0.708 175.900 176.600 0.013 0.000 0.936 11 K CA -0.473 55.821 56.287 0.011 0.000 0.810 11 K CB 1.435 33.944 32.500 0.014 0.000 1.143 11 K HN 0.021 nan 8.250 nan 0.000 0.427 12 T N 4.124 118.684 114.554 0.009 0.000 2.824 12 T HA 0.454 4.805 4.350 0.000 0.000 0.282 12 T C -0.349 174.380 174.700 0.048 0.000 0.993 12 T CA -0.582 61.530 62.100 0.020 0.000 0.967 12 T CB 0.637 69.492 68.868 -0.021 0.000 0.960 12 T HN 0.441 nan 8.240 nan 0.000 0.441 13 I N 2.811 123.425 120.570 0.074 0.000 2.392 13 I HA 0.453 4.623 4.170 0.000 0.000 0.295 13 I C 0.723 176.925 176.117 0.141 0.000 0.985 13 I CA -0.649 60.697 61.300 0.077 0.000 1.221 13 I CB 1.794 39.820 38.000 0.043 0.000 1.366 13 I HN 0.576 nan 8.210 nan 0.000 0.467 14 T N 6.522 121.157 114.554 0.136 0.000 2.823 14 T HA 0.736 5.086 4.350 0.000 0.000 0.279 14 T C -0.785 173.919 174.700 0.005 0.000 0.998 14 T CA -0.583 61.593 62.100 0.128 0.000 0.994 14 T CB 0.861 69.886 68.868 0.263 0.000 0.960 14 T HN 0.404 nan 8.240 nan 0.000 0.448 15 L N 2.273 123.448 121.223 -0.080 0.000 2.354 15 L HA 0.652 4.992 4.340 0.000 0.000 0.269 15 L C -0.382 176.420 176.870 -0.113 0.000 1.005 15 L CA -1.238 53.554 54.840 -0.080 0.000 0.819 15 L CB 2.168 44.179 42.059 -0.081 0.000 1.311 15 L HN 0.637 nan 8.230 nan 0.000 0.423 16 E N 2.123 122.276 120.200 -0.078 0.000 2.115 16 E HA 0.531 4.881 4.350 0.000 0.000 0.282 16 E C -1.046 175.510 176.600 -0.073 0.000 0.987 16 E CA -0.470 55.883 56.400 -0.078 0.000 0.797 16 E CB 1.320 30.989 29.700 -0.051 0.000 1.086 16 E HN 0.390 nan 8.360 nan 0.000 0.397 17 V N 0.815 120.678 119.914 -0.086 0.000 3.167 17 V HA 0.729 4.849 4.120 0.000 0.000 0.310 17 V C -0.775 175.278 176.094 -0.069 0.000 1.207 17 V CA -0.942 61.313 62.300 -0.076 0.000 1.059 17 V CB 2.175 33.943 31.823 -0.092 0.000 1.079 17 V HN 0.541 nan 8.190 nan 0.000 0.446 18 E N 0.513 120.678 120.200 -0.058 0.000 2.312 18 E HA 0.486 4.837 4.350 0.000 0.000 0.267 18 E C -2.396 174.173 176.600 -0.051 0.000 0.894 18 E CA -2.036 54.334 56.400 -0.050 0.000 0.773 18 E CB 2.122 31.800 29.700 -0.037 0.000 1.241 18 E HN 0.475 nan 8.360 nan 0.000 0.432 19 P HA -0.161 nan 4.420 nan 0.000 0.218 19 P C 1.119 178.399 177.300 -0.035 0.000 1.146 19 P CA 1.453 64.526 63.100 -0.045 0.000 0.813 19 P CB 0.233 31.910 31.700 -0.038 0.000 0.778 20 S N -2.698 112.984 115.700 -0.030 0.000 2.561 20 S HA -0.008 4.462 4.470 0.000 0.000 0.225 20 S C 0.679 175.268 174.600 -0.020 0.000 0.977 20 S CA 0.008 58.194 58.200 -0.023 0.000 0.926 20 S CB -0.882 62.305 63.200 -0.021 0.000 0.769 20 S HN 0.030 nan 8.310 nan 0.000 0.533 21 D N 3.780 124.165 120.400 -0.024 0.000 2.455 21 D HA 0.201 4.842 4.640 0.000 0.000 0.241 21 D C 0.732 177.027 176.300 -0.008 0.000 1.138 21 D CA 0.556 54.543 54.000 -0.021 0.000 0.877 21 D CB 1.196 41.977 40.800 -0.032 0.000 1.187 21 D HN 0.501 nan 8.370 nan 0.000 0.451 22 T N -0.617 113.937 114.554 -0.001 0.000 2.849 22 T HA 0.167 4.517 4.350 0.000 0.000 0.284 22 T C 1.806 176.516 174.700 0.016 0.000 1.004 22 T CA -0.896 61.214 62.100 0.016 0.000 1.021 22 T CB 0.793 69.670 68.868 0.015 0.000 1.013 22 T HN 0.110 nan 8.240 nan 0.000 0.527 23 I N 0.872 121.465 120.570 0.038 0.000 2.286 23 I HA -0.119 4.051 4.170 0.000 0.000 0.248 23 I C 2.460 178.582 176.117 0.007 0.000 1.115 23 I CA 1.417 62.730 61.300 0.022 0.000 1.392 23 I CB -1.624 36.401 38.000 0.042 0.000 1.065 23 I HN 0.787 nan 8.210 nan 0.000 0.418 24 E N 0.902 121.110 120.200 0.013 0.000 2.085 24 E HA -0.227 4.123 4.350 0.000 0.000 0.194 24 E C 1.947 178.547 176.600 -0.001 0.000 0.994 24 E CA 1.346 57.750 56.400 0.007 0.000 0.801 24 E CB -0.181 29.524 29.700 0.009 0.000 0.743 24 E HN 0.460 nan 8.360 nan 0.000 0.453 25 N N 0.244 118.942 118.700 -0.003 0.000 2.104 25 N HA -0.133 4.607 4.740 0.000 0.000 0.190 25 N C 1.873 177.374 175.510 -0.016 0.000 1.024 25 N CA 0.996 54.040 53.050 -0.010 0.000 0.853 25 N CB -0.410 38.070 38.487 -0.012 0.000 1.008 25 N HN 0.026 nan 8.380 nan 0.000 0.424 26 V N 1.643 121.545 119.914 -0.020 0.000 2.343 26 V HA -0.200 3.920 4.120 0.000 0.000 0.247 26 V C 2.146 178.227 176.094 -0.021 0.000 1.051 26 V CA 1.489 63.772 62.300 -0.029 0.000 1.036 26 V CB -0.379 31.420 31.823 -0.041 0.000 0.654 26 V HN 0.321 nan 8.190 nan 0.000 0.451 27 K N 0.386 120.777 120.400 -0.014 0.000 2.063 27 K HA -0.154 4.166 4.320 0.000 0.000 0.208 27 K C 2.313 178.909 176.600 -0.007 0.000 1.048 27 K CA 1.493 57.775 56.287 -0.009 0.000 0.928 27 K CB -0.455 32.042 32.500 -0.004 0.000 0.713 27 K HN 0.478 nan 8.250 nan 0.000 0.442 28 A N 1.993 124.809 122.820 -0.007 0.000 1.908 28 A HA -0.220 4.100 4.320 0.000 0.000 0.218 28 A C 1.891 179.470 177.584 -0.008 0.000 1.181 28 A CA 1.632 53.665 52.037 -0.006 0.000 0.627 28 A CB -0.310 18.686 19.000 -0.006 0.000 0.818 28 A HN 0.221 nan 8.150 nan 0.000 0.445 29 K N -0.466 119.926 120.400 -0.013 0.000 2.097 29 K HA -0.014 4.307 4.320 0.000 0.000 0.206 29 K C 1.734 178.327 176.600 -0.011 0.000 1.049 29 K CA 1.446 57.725 56.287 -0.015 0.000 0.933 29 K CB -0.337 32.150 32.500 -0.023 0.000 0.717 29 K HN 0.542 nan 8.250 nan 0.000 0.442 30 I N 1.198 121.762 120.570 -0.010 0.000 2.315 30 I HA -0.292 3.878 4.170 0.000 0.000 0.248 30 I C 2.804 178.920 176.117 -0.001 0.000 1.117 30 I CA 1.172 62.469 61.300 -0.005 0.000 1.404 30 I CB -0.240 37.758 38.000 -0.004 0.000 1.071 30 I HN 0.281 nan 8.210 nan 0.000 0.419 31 Q N 0.992 120.790 119.800 -0.002 0.000 2.084 31 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 31 Q C 1.649 177.648 176.000 -0.000 0.000 0.978 31 Q CA 1.875 57.677 55.803 -0.000 0.000 0.844 31 Q CB 0.053 28.790 28.738 -0.000 0.000 0.898 31 Q HN 0.447 nan 8.270 nan 0.000 0.426 32 D N 0.290 120.689 120.400 -0.002 0.000 2.144 32 D HA -0.140 4.501 4.640 0.000 0.000 0.199 32 D C 1.570 177.870 176.300 -0.000 0.000 0.984 32 D CA 1.288 55.287 54.000 -0.002 0.000 0.834 32 D CB 0.053 40.851 40.800 -0.004 0.000 0.955 32 D HN 0.338 nan 8.370 nan 0.000 0.465 33 K N -0.057 120.343 120.400 0.000 0.000 2.166 33 K HA 0.034 4.355 4.320 0.000 0.000 0.201 33 K C 1.556 178.159 176.600 0.005 0.000 1.052 33 K CA 0.589 56.878 56.287 0.003 0.000 0.969 33 K CB 0.456 32.958 32.500 0.004 0.000 0.761 33 K HN -0.007 nan 8.250 nan 0.000 0.459 34 E N -0.787 119.415 120.200 0.005 0.000 2.465 34 E HA 0.084 4.434 4.350 0.000 0.000 0.209 34 E C 1.006 177.610 176.600 0.005 0.000 0.951 34 E CA 0.594 56.997 56.400 0.006 0.000 0.997 34 E CB 1.229 30.934 29.700 0.008 0.000 1.025 34 E HN 0.398 nan 8.360 nan 0.000 0.500 35 G N 1.891 110.693 108.800 0.004 0.000 2.159 35 G HA2 -0.223 3.738 3.960 0.000 0.000 0.256 35 G HA3 -0.223 3.738 3.960 0.000 0.000 0.256 35 G C 0.274 175.177 174.900 0.004 0.000 0.977 35 G CA 0.135 45.237 45.100 0.003 0.000 0.652 35 G HN 0.189 nan 8.290 nan 0.000 0.531 36 I N 2.419 122.991 120.570 0.004 0.000 2.312 36 I HA 0.264 4.434 4.170 0.000 0.000 0.291 36 I C -1.701 174.418 176.117 0.004 0.000 1.031 36 I CA -2.261 59.042 61.300 0.005 0.000 1.293 36 I CB 0.644 38.648 38.000 0.006 0.000 1.403 36 I HN -0.069 nan 8.210 nan 0.000 0.484 37 P HA 0.168 nan 4.420 nan 0.000 0.269 37 P C -2.247 175.055 177.300 0.004 0.000 1.209 37 P CA -1.334 61.768 63.100 0.003 0.000 0.776 37 P CB 0.181 31.883 31.700 0.003 0.000 0.876 38 P HA -0.194 nan 4.420 nan 0.000 0.218 38 P C 1.000 178.303 177.300 0.005 0.000 1.148 38 P CA 1.618 64.720 63.100 0.003 0.000 0.822 38 P CB -0.247 31.454 31.700 0.003 0.000 0.784 39 D N -0.730 119.673 120.400 0.005 0.000 2.310 39 D HA -0.179 4.461 4.640 0.000 0.000 0.212 39 D C 1.462 177.766 176.300 0.007 0.000 0.965 39 D CA 1.104 55.108 54.000 0.006 0.000 0.879 39 D CB -1.057 39.747 40.800 0.006 0.000 0.921 39 D HN 0.279 nan 8.370 nan 0.000 0.510 40 Q N -0.582 119.221 119.800 0.006 0.000 2.319 40 Q HA 0.129 4.469 4.340 0.000 0.000 0.202 40 Q C 0.132 176.137 176.000 0.008 0.000 0.896 40 Q CA 0.020 55.827 55.803 0.007 0.000 0.942 40 Q CB 0.503 29.245 28.738 0.007 0.000 1.083 40 Q HN 0.430 nan 8.270 nan 0.000 0.510 41 Q N 0.906 120.710 119.800 0.008 0.000 2.241 41 Q HA 0.376 4.716 4.340 0.000 0.000 0.254 41 Q C -0.542 175.463 176.000 0.009 0.000 0.917 41 Q CA -0.386 55.422 55.803 0.009 0.000 0.919 41 Q CB 1.271 30.012 28.738 0.006 0.000 1.237 41 Q HN -0.105 nan 8.270 nan 0.000 0.434 42 R N 2.242 122.749 120.500 0.011 0.000 2.621 42 R HA 0.561 4.901 4.340 0.000 0.000 0.292 42 R C -1.029 175.279 176.300 0.014 0.000 0.969 42 R CA -0.650 55.456 56.100 0.010 0.000 0.887 42 R CB 1.259 31.566 30.300 0.012 0.000 1.180 42 R HN 0.571 nan 8.270 nan 0.000 0.450 43 L N 3.358 124.583 121.223 0.002 0.000 2.334 43 L HA 0.588 4.928 4.340 0.000 0.000 0.276 43 L C -0.171 176.703 176.870 0.007 0.000 1.014 43 L CA -0.888 53.956 54.840 0.007 0.000 0.815 43 L CB 1.666 43.711 42.059 -0.023 0.000 1.268 43 L HN 0.300 nan 8.230 nan 0.000 0.428 44 I N 2.461 123.071 120.570 0.068 0.000 2.465 44 I HA 0.420 4.590 4.170 0.000 0.000 0.291 44 I C -1.059 175.180 176.117 0.204 0.000 1.014 44 I CA -0.359 60.994 61.300 0.089 0.000 1.093 44 I CB 1.973 40.027 38.000 0.090 0.000 1.267 44 I HN 0.397 nan 8.210 nan 0.000 0.431 45 F N 4.810 124.733 119.950 -0.044 0.000 2.561 45 F HA 0.643 5.170 4.527 0.000 0.000 0.313 45 F C 0.632 176.442 175.800 0.017 0.000 1.126 45 F CA -0.550 57.451 58.000 0.002 0.000 0.918 45 F CB 1.833 40.787 39.000 -0.077 0.000 1.199 45 F HN 0.687 nan 8.300 nan 0.000 0.444 46 A N 3.818 126.236 122.820 -0.670 0.000 2.640 46 A HA 0.131 4.452 4.320 0.000 0.000 0.300 46 A C 1.646 179.122 177.584 -0.181 0.000 1.499 46 A CA 1.630 53.381 52.037 -0.477 0.000 0.759 46 A CB -2.169 16.514 19.000 -0.529 0.000 1.048 46 A HN 2.721 nan 8.150 nan 0.000 0.450 47 G N -2.152 106.570 108.800 -0.130 0.000 2.189 47 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 47 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 47 G C 0.123 175.002 174.900 -0.034 0.000 0.975 47 G CA 1.157 46.209 45.100 -0.081 0.000 0.644 47 G HN 1.087 nan 8.290 nan 0.000 0.537 48 K N 0.444 120.838 120.400 -0.010 0.000 2.182 48 K HA 0.475 4.795 4.320 0.000 0.000 0.262 48 K C 0.232 176.830 176.600 -0.002 0.000 0.957 48 K CA -0.770 55.529 56.287 0.019 0.000 0.842 48 K CB 1.633 34.178 32.500 0.075 0.000 1.099 48 K HN 0.458 nan 8.250 nan 0.000 0.438 49 Q N 3.024 122.826 119.800 0.003 0.000 2.304 49 Q HA 0.200 4.541 4.340 0.000 0.000 0.260 49 Q C -0.647 175.326 176.000 -0.045 0.000 0.965 49 Q CA -0.257 55.537 55.803 -0.014 0.000 0.898 49 Q CB 0.490 29.232 28.738 0.007 0.000 1.196 49 Q HN 0.444 nan 8.270 nan 0.000 0.402 50 L N 3.602 124.748 121.223 -0.129 0.000 2.371 50 L HA 0.318 4.658 4.340 0.000 0.000 0.272 50 L C 0.084 176.954 176.870 -0.001 0.000 1.124 50 L CA -0.292 54.405 54.840 -0.238 0.000 0.816 50 L CB 0.923 42.736 42.059 -0.410 0.000 1.129 50 L HN 0.648 nan 8.230 nan 0.000 0.448 51 E N 1.326 121.623 120.200 0.162 0.000 2.216 51 E HA 0.061 4.411 4.350 0.000 0.000 0.279 51 E C -0.224 176.450 176.600 0.122 0.000 0.997 51 E CA -0.714 55.771 56.400 0.142 0.000 0.817 51 E CB 1.628 31.429 29.700 0.167 0.000 1.096 51 E HN 0.499 nan 8.360 nan 0.000 0.393 52 D N 2.615 123.057 120.400 0.070 0.000 2.116 52 D HA -0.143 4.497 4.640 0.000 0.000 0.193 52 D C 1.725 178.057 176.300 0.053 0.000 0.998 52 D CA 1.395 55.426 54.000 0.051 0.000 0.836 52 D CB -0.158 40.661 40.800 0.032 0.000 0.951 52 D HN 0.694 nan 8.370 nan 0.000 0.449 53 G N -0.239 108.592 108.800 0.051 0.000 2.920 53 G HA2 -0.055 3.905 3.960 0.000 0.000 0.208 53 G HA3 -0.055 3.905 3.960 0.000 0.000 0.208 53 G C 0.741 175.663 174.900 0.036 0.000 1.159 53 G CA -0.199 44.922 45.100 0.035 0.000 0.784 53 G HN 0.116 nan 8.290 nan 0.000 0.535 54 R N 0.314 120.857 120.500 0.071 0.000 2.543 54 R HA 0.441 4.782 4.340 0.000 0.000 0.268 54 R C 0.395 176.740 176.300 0.075 0.000 1.067 54 R CA -0.080 56.050 56.100 0.051 0.000 1.142 54 R CB 0.611 30.944 30.300 0.054 0.000 1.110 54 R HN 0.217 nan 8.270 nan 0.000 0.549 55 T N -1.906 112.662 114.554 0.023 0.000 2.927 55 T HA 0.259 4.609 4.350 0.000 0.000 0.281 55 T C 1.631 176.381 174.700 0.084 0.000 0.998 55 T CA -0.901 61.218 62.100 0.032 0.000 1.019 55 T CB 0.800 69.662 68.868 -0.010 0.000 1.061 55 T HN 0.436 nan 8.240 nan 0.000 0.518 56 L N 0.902 122.153 121.223 0.046 0.000 2.042 56 L HA -0.117 4.223 4.340 0.000 0.000 0.210 56 L C 3.136 180.010 176.870 0.006 0.000 1.076 56 L CA 1.617 56.470 54.840 0.022 0.000 0.749 56 L CB -0.820 41.200 42.059 -0.064 0.000 0.893 56 L HN 0.900 nan 8.230 nan 0.000 0.432 57 S N -0.212 115.476 115.700 -0.019 0.000 2.374 57 S HA -0.238 4.232 4.470 0.000 0.000 0.227 57 S C 1.644 176.218 174.600 -0.045 0.000 1.037 57 S CA 1.734 59.916 58.200 -0.031 0.000 1.024 57 S CB -0.270 62.910 63.200 -0.034 0.000 0.861 57 S HN 0.411 nan 8.310 nan 0.000 0.456 58 D N -0.239 120.105 120.400 -0.092 0.000 2.182 58 D HA -0.093 4.548 4.640 0.000 0.000 0.201 58 D C 0.960 177.095 176.300 -0.275 0.000 0.986 58 D CA 1.220 55.083 54.000 -0.228 0.000 0.847 58 D CB -0.241 40.323 40.800 -0.392 0.000 0.942 58 D HN 0.634 nan 8.370 nan 0.000 0.467 59 Y N -0.148 120.147 120.300 -0.008 0.000 2.468 59 Y HA 0.105 4.655 4.550 0.000 0.000 0.268 59 Y C 0.407 176.340 175.900 0.056 0.000 1.177 59 Y CA -0.397 57.727 58.100 0.040 0.000 1.265 59 Y CB 0.209 38.679 38.460 0.017 0.000 1.103 59 Y HN -0.195 nan 8.280 nan 0.000 0.522 60 N N 0.446 119.208 118.700 0.103 0.000 2.747 60 N HA -0.215 4.525 4.740 0.000 0.000 0.249 60 N C -0.724 174.790 175.510 0.006 0.000 1.107 60 N CA 0.734 53.834 53.050 0.083 0.000 0.707 60 N CB -1.751 36.829 38.487 0.154 0.000 1.054 60 N HN 0.362 nan 8.380 nan 0.000 0.555 61 I N 1.229 121.687 120.570 -0.187 0.000 2.452 61 I HA 0.012 4.182 4.170 0.000 0.000 0.287 61 I C 1.169 177.169 176.117 -0.194 0.000 1.079 61 I CA 0.121 61.162 61.300 -0.430 0.000 1.387 61 I CB 0.493 38.145 38.000 -0.580 0.000 1.404 61 I HN 0.168 nan 8.210 nan 0.000 0.522 62 Q N 6.463 126.183 119.800 -0.134 0.000 3.017 62 Q HA 0.488 4.828 4.340 0.000 0.000 0.299 62 Q C -0.262 175.691 176.000 -0.077 0.000 1.046 62 Q CA -1.193 54.568 55.803 -0.070 0.000 0.821 62 Q CB 0.900 29.631 28.738 -0.013 0.000 1.481 62 Q HN 0.459 nan 8.270 nan 0.000 0.494 63 R N 0.488 120.954 120.500 -0.056 0.000 2.504 63 R HA -0.118 4.222 4.340 0.000 0.000 0.291 63 R C -0.562 175.711 176.300 -0.045 0.000 0.974 63 R CA 1.342 57.401 56.100 -0.067 0.000 1.077 63 R CB -0.085 30.194 30.300 -0.035 0.000 0.926 63 R HN 0.886 nan 8.270 nan 0.000 0.407 64 E N 0.847 120.972 120.200 -0.125 0.000 3.286 64 E HA -0.206 4.144 4.350 0.000 0.000 0.292 64 E C -0.690 175.979 176.600 0.115 0.000 0.928 64 E CA 0.825 57.207 56.400 -0.031 0.000 0.982 64 E CB -1.083 28.727 29.700 0.183 0.000 1.500 64 E HN 0.667 nan 8.360 nan 0.000 0.441 65 S N 0.475 116.189 115.700 0.022 0.000 2.579 65 S HA 0.200 4.670 4.470 0.000 0.000 0.275 65 S C 0.305 175.005 174.600 0.167 0.000 1.345 65 S CA 0.210 58.489 58.200 0.131 0.000 1.031 65 S CB 1.167 64.352 63.200 -0.024 0.000 0.892 65 S HN 0.157 nan 8.310 nan 0.000 0.529 66 T N 3.684 118.406 114.554 0.281 0.000 2.791 66 T HA 0.468 4.818 4.350 0.000 0.000 0.288 66 T C -0.191 174.583 174.700 0.124 0.000 0.999 66 T CA -0.484 61.721 62.100 0.174 0.000 0.952 66 T CB 0.295 69.230 68.868 0.111 0.000 0.938 66 T HN 0.322 nan 8.240 nan 0.000 0.444 67 L N 3.084 124.306 121.223 -0.002 0.000 2.387 67 L HA 0.588 4.929 4.340 0.000 0.000 0.266 67 L C 0.241 176.934 176.870 -0.295 0.000 1.059 67 L CA -1.167 53.675 54.840 0.004 0.000 0.801 67 L CB 0.880 42.942 42.059 0.006 0.000 1.223 67 L HN 0.549 nan 8.230 nan 0.000 0.456 68 H N 1.586 120.708 119.070 0.086 0.000 2.529 68 H HA 0.364 4.920 4.556 0.000 0.000 0.348 68 H C -1.083 174.264 175.328 0.030 0.000 1.079 68 H CA -0.745 55.334 56.048 0.050 0.000 1.198 68 H CB 2.856 32.638 29.762 0.034 0.000 1.521 68 H HN 0.230 nan 8.280 nan 0.000 0.514 69 L N 3.804 125.094 121.223 0.111 0.000 2.282 69 L HA 0.383 4.723 4.340 0.000 0.000 0.288 69 L C -1.069 175.840 176.870 0.065 0.000 1.033 69 L CA -0.446 54.433 54.840 0.065 0.000 0.807 69 L CB 0.995 43.078 42.059 0.039 0.000 1.209 69 L HN 0.313 nan 8.230 nan 0.000 0.423 70 V N 6.244 126.186 119.914 0.047 0.000 2.540 70 V HA 0.423 4.544 4.120 0.000 0.000 0.302 70 V C 0.138 176.245 176.094 0.022 0.000 1.035 70 V CA -0.727 61.593 62.300 0.033 0.000 0.873 70 V CB 1.720 33.559 31.823 0.026 0.000 0.992 70 V HN 0.662 nan 8.190 nan 0.000 0.428 71 L N 3.709 124.943 121.223 0.018 0.000 2.395 71 L HA 0.480 4.820 4.340 0.000 0.000 0.269 71 L C 0.930 177.807 176.870 0.011 0.000 1.133 71 L CA -0.292 54.556 54.840 0.014 0.000 0.812 71 L CB 0.626 42.693 42.059 0.012 0.000 1.125 71 L HN 0.659 nan 8.230 nan 0.000 0.452 72 R N 1.616 122.122 120.500 0.010 0.000 2.817 72 R HA 0.182 4.522 4.340 0.000 0.000 0.264 72 R C -1.007 175.297 176.300 0.007 0.000 1.009 72 R CA -0.200 55.904 56.100 0.008 0.000 1.133 72 R CB 0.391 30.696 30.300 0.007 0.000 1.013 72 R HN 0.386 nan 8.270 nan 0.000 0.453 73 L N 3.326 124.552 121.223 0.006 0.000 2.406 73 L HA 0.466 4.806 4.340 0.000 0.000 0.270 73 L C -1.283 175.589 176.870 0.005 0.000 0.982 73 L CA -0.105 54.738 54.840 0.005 0.000 0.843 73 L CB 1.339 43.401 42.059 0.004 0.000 1.225 73 L HN 0.697 nan 8.230 nan 0.000 0.412 74 R N 3.314 123.817 120.500 0.004 0.000 2.522 74 R HA 0.811 5.151 4.340 0.000 0.000 0.283 74 R C -1.263 175.039 176.300 0.004 0.000 1.074 74 R CA -0.395 55.708 56.100 0.004 0.000 0.925 74 R CB 1.962 32.265 30.300 0.004 0.000 1.205 74 R HN 0.832 nan 8.270 nan 0.000 0.436 75 G N 0.837 109.639 108.800 0.003 0.000 2.690 75 G HA2 0.761 4.721 3.960 0.000 0.000 0.293 75 G HA3 0.761 4.721 3.960 0.000 0.000 0.293 75 G C -1.131 173.771 174.900 0.003 0.000 1.399 75 G CA -0.363 44.738 45.100 0.003 0.000 0.890 75 G HN 0.863 nan 8.290 nan 0.000 0.485 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925