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 2wdt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 -0.131 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.082 0.000 0.000 2 Q N 1.948 121.639 119.800 -0.181 0.000 2.282 2 Q HA 0.832 5.172 4.340 0.000 0.000 0.260 2 Q C -1.022 174.701 176.000 -0.462 0.000 0.964 2 Q CA -0.835 54.777 55.803 -0.318 0.000 0.880 2 Q CB 2.867 31.385 28.738 -0.366 0.000 1.286 2 Q HN 0.664 nan 8.270 nan 0.000 0.445 3 I N -1.938 118.320 120.570 -0.521 0.000 2.892 3 I HA 0.651 4.821 4.170 0.000 0.000 0.306 3 I C -1.250 174.446 176.117 -0.703 0.000 1.078 3 I CA -1.126 59.838 61.300 -0.560 0.000 1.032 3 I CB 1.595 39.423 38.000 -0.287 0.000 1.229 3 I HN 0.314 nan 8.210 nan 0.000 0.435 4 F N 2.826 122.744 119.950 -0.052 0.000 2.508 4 F HA 0.705 5.232 4.527 0.000 0.000 0.325 4 F C -0.238 175.519 175.800 -0.071 0.000 1.090 4 F CA -1.015 56.954 58.000 -0.052 0.000 0.945 4 F CB 2.083 41.057 39.000 -0.044 0.000 1.156 4 F HN 0.113 nan 8.300 nan 0.000 0.463 5 V N 3.215 123.185 119.914 0.093 0.000 2.407 5 V HA 0.350 4.471 4.120 0.000 0.000 0.291 5 V C -0.264 175.818 176.094 -0.019 0.000 1.018 5 V CA -1.106 61.197 62.300 0.006 0.000 0.842 5 V CB 1.570 33.389 31.823 -0.006 0.000 0.996 5 V HN 0.583 nan 8.190 nan 0.000 0.426 6 K N 3.172 123.503 120.400 -0.116 0.000 2.183 6 K HA 0.513 4.834 4.320 0.000 0.000 0.274 6 K C 0.324 176.903 176.600 -0.035 0.000 1.009 6 K CA -0.203 56.014 56.287 -0.118 0.000 0.888 6 K CB 1.970 34.309 32.500 -0.267 0.000 1.078 6 K HN 0.909 nan 8.250 nan 0.000 0.459 7 T N -0.267 114.291 114.554 0.006 0.000 2.912 7 T HA 0.198 4.548 4.350 0.000 0.000 0.280 7 T C 1.513 176.244 174.700 0.052 0.000 0.989 7 T CA -0.875 61.244 62.100 0.032 0.000 0.995 7 T CB 0.799 69.680 68.868 0.022 0.000 1.077 7 T HN 0.509 nan 8.240 nan 0.000 0.531 8 L N 1.083 122.337 121.223 0.051 0.000 2.079 8 L HA -0.105 4.235 4.340 0.000 0.000 0.210 8 L C 2.667 179.557 176.870 0.033 0.000 1.081 8 L CA 2.407 57.275 54.840 0.046 0.000 0.752 8 L CB -0.943 41.136 42.059 0.034 0.000 0.896 8 L HN 1.084 nan 8.230 nan 0.000 0.433 9 T N -3.874 110.695 114.554 0.025 0.000 3.113 9 T HA 0.081 4.431 4.350 0.000 0.000 0.263 9 T C 1.366 176.076 174.700 0.016 0.000 1.143 9 T CA 0.657 62.768 62.100 0.018 0.000 1.090 9 T CB 0.005 68.881 68.868 0.013 0.000 0.922 9 T HN 0.585 nan 8.240 nan 0.000 0.521 10 G N 1.008 109.821 108.800 0.021 0.000 2.157 10 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 10 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 10 G C -0.023 174.879 174.900 0.004 0.000 0.982 10 G CA 0.121 45.230 45.100 0.015 0.000 0.650 10 G HN 0.772 nan 8.290 nan 0.000 0.527 11 K N 1.006 121.409 120.400 0.006 0.000 2.270 11 K HA 0.462 4.782 4.320 0.000 0.000 0.276 11 K C -0.432 176.168 176.600 -0.000 0.000 1.023 11 K CA 0.286 56.575 56.287 0.003 0.000 0.955 11 K CB 0.288 32.792 32.500 0.007 0.000 0.975 11 K HN 0.086 nan 8.250 nan 0.000 0.471 12 T N 4.970 119.524 114.554 0.001 0.000 2.772 12 T HA 0.381 4.731 4.350 0.000 0.000 0.288 12 T C 0.081 174.813 174.700 0.053 0.000 0.994 12 T CA -0.553 61.556 62.100 0.016 0.000 0.951 12 T CB 0.372 69.230 68.868 -0.017 0.000 0.933 12 T HN 0.417 nan 8.240 nan 0.000 0.447 13 I N 3.004 123.611 120.570 0.062 0.000 2.365 13 I HA 0.255 4.425 4.170 0.000 0.000 0.291 13 I C 0.625 176.806 176.117 0.106 0.000 1.004 13 I CA -0.437 60.900 61.300 0.062 0.000 1.311 13 I CB 1.112 39.128 38.000 0.027 0.000 1.401 13 I HN 0.473 nan 8.210 nan 0.000 0.491 14 T N 7.484 122.098 114.554 0.101 0.000 2.767 14 T HA 0.601 4.951 4.350 0.000 0.000 0.288 14 T C -0.152 174.520 174.700 -0.047 0.000 0.963 14 T CA -0.428 61.707 62.100 0.057 0.000 1.019 14 T CB 0.709 69.647 68.868 0.118 0.000 0.923 14 T HN 0.279 nan 8.240 nan 0.000 0.468 15 L N 2.291 123.432 121.223 -0.136 0.000 2.341 15 L HA 0.570 4.910 4.340 0.000 0.000 0.267 15 L C 0.104 176.887 176.870 -0.144 0.000 1.009 15 L CA -1.120 53.651 54.840 -0.114 0.000 0.819 15 L CB 1.913 43.911 42.059 -0.102 0.000 1.323 15 L HN 0.391 nan 8.230 nan 0.000 0.425 16 E N 2.466 122.607 120.200 -0.099 0.000 2.134 16 E HA 0.509 4.859 4.350 0.000 0.000 0.278 16 E C -1.007 175.544 176.600 -0.082 0.000 0.959 16 E CA -0.168 56.176 56.400 -0.093 0.000 0.783 16 E CB 2.189 31.851 29.700 -0.064 0.000 1.095 16 E HN 0.415 nan 8.360 nan 0.000 0.399 17 V N 0.263 120.122 119.914 -0.092 0.000 3.159 17 V HA 0.636 4.756 4.120 0.000 0.000 0.308 17 V C -0.539 175.515 176.094 -0.067 0.000 1.190 17 V CA -0.952 61.301 62.300 -0.078 0.000 1.037 17 V CB 2.628 34.395 31.823 -0.093 0.000 1.060 17 V HN 0.323 nan 8.190 nan 0.000 0.437 18 E N 1.550 121.718 120.200 -0.053 0.000 2.244 18 E HA 0.507 4.857 4.350 0.000 0.000 0.266 18 E C -2.284 174.291 176.600 -0.042 0.000 0.914 18 E CA -2.306 54.068 56.400 -0.044 0.000 0.794 18 E CB 1.996 31.677 29.700 -0.032 0.000 1.210 18 E HN 0.494 nan 8.360 nan 0.000 0.414 19 P HA -0.183 nan 4.420 nan 0.000 0.217 19 P C 1.131 178.418 177.300 -0.022 0.000 1.148 19 P CA 1.586 64.667 63.100 -0.032 0.000 0.828 19 P CB 0.227 31.911 31.700 -0.026 0.000 0.783 20 S N -2.674 113.014 115.700 -0.021 0.000 2.561 20 S HA -0.019 4.451 4.470 0.000 0.000 0.225 20 S C 0.651 175.243 174.600 -0.013 0.000 0.977 20 S CA 0.024 58.214 58.200 -0.016 0.000 0.926 20 S CB -0.915 62.276 63.200 -0.016 0.000 0.769 20 S HN 0.027 nan 8.310 nan 0.000 0.533 21 D N 3.581 123.971 120.400 -0.017 0.000 2.424 21 D HA 0.238 4.879 4.640 0.000 0.000 0.244 21 D C 0.697 176.996 176.300 -0.001 0.000 1.134 21 D CA 0.511 54.503 54.000 -0.014 0.000 0.881 21 D CB 1.229 42.014 40.800 -0.025 0.000 1.191 21 D HN 0.497 nan 8.370 nan 0.000 0.445 22 T N -0.830 113.727 114.554 0.005 0.000 2.849 22 T HA 0.183 4.533 4.350 0.000 0.000 0.284 22 T C 1.748 176.463 174.700 0.025 0.000 1.004 22 T CA -0.886 61.227 62.100 0.022 0.000 1.021 22 T CB 0.768 69.647 68.868 0.018 0.000 1.013 22 T HN 0.101 nan 8.240 nan 0.000 0.527 23 I N 0.753 121.353 120.570 0.050 0.000 2.264 23 I HA -0.122 4.048 4.170 0.000 0.000 0.248 23 I C 2.467 178.594 176.117 0.017 0.000 1.111 23 I CA 1.327 62.648 61.300 0.035 0.000 1.382 23 I CB -1.619 36.417 38.000 0.060 0.000 1.060 23 I HN 0.809 nan 8.210 nan 0.000 0.418 24 E N 0.943 121.155 120.200 0.020 0.000 2.049 24 E HA -0.253 4.097 4.350 0.000 0.000 0.198 24 E C 1.922 178.524 176.600 0.003 0.000 1.007 24 E CA 1.603 58.010 56.400 0.011 0.000 0.809 24 E CB -0.163 29.545 29.700 0.012 0.000 0.749 24 E HN 0.500 nan 8.360 nan 0.000 0.450 25 N N 0.295 118.995 118.700 0.000 0.000 2.104 25 N HA -0.144 4.597 4.740 0.000 0.000 0.190 25 N C 1.883 177.385 175.510 -0.013 0.000 1.024 25 N CA 0.950 53.996 53.050 -0.007 0.000 0.853 25 N CB -0.558 37.923 38.487 -0.010 0.000 1.008 25 N HN 0.005 nan 8.380 nan 0.000 0.424 26 V N 1.404 121.308 119.914 -0.016 0.000 2.295 26 V HA -0.218 3.902 4.120 0.000 0.000 0.246 26 V C 2.124 178.206 176.094 -0.020 0.000 1.049 26 V CA 1.541 63.825 62.300 -0.026 0.000 1.024 26 V CB -0.411 31.391 31.823 -0.036 0.000 0.648 26 V HN 0.329 nan 8.190 nan 0.000 0.447 27 K N 0.260 120.653 120.400 -0.012 0.000 2.097 27 K HA -0.143 4.177 4.320 0.000 0.000 0.206 27 K C 2.281 178.878 176.600 -0.006 0.000 1.049 27 K CA 1.479 57.762 56.287 -0.007 0.000 0.933 27 K CB -0.426 32.073 32.500 -0.001 0.000 0.717 27 K HN 0.484 nan 8.250 nan 0.000 0.442 28 A N 1.771 124.587 122.820 -0.006 0.000 1.972 28 A HA -0.184 4.136 4.320 0.000 0.000 0.219 28 A C 1.822 179.400 177.584 -0.009 0.000 1.169 28 A CA 1.428 53.461 52.037 -0.006 0.000 0.635 28 A CB -0.225 18.772 19.000 -0.006 0.000 0.810 28 A HN 0.201 nan 8.150 nan 0.000 0.446 29 K N -0.513 119.878 120.400 -0.014 0.000 2.103 29 K HA 0.046 4.366 4.320 0.000 0.000 0.204 29 K C 1.693 178.284 176.600 -0.015 0.000 1.052 29 K CA 1.242 57.518 56.287 -0.018 0.000 0.945 29 K CB -0.264 32.220 32.500 -0.027 0.000 0.722 29 K HN 0.521 nan 8.250 nan 0.000 0.443 30 I N 1.152 121.714 120.570 -0.013 0.000 2.315 30 I HA -0.272 3.899 4.170 0.000 0.000 0.248 30 I C 2.773 178.887 176.117 -0.004 0.000 1.117 30 I CA 1.125 62.420 61.300 -0.009 0.000 1.404 30 I CB -0.173 37.822 38.000 -0.007 0.000 1.071 30 I HN 0.279 nan 8.210 nan 0.000 0.419 31 Q N 0.932 120.730 119.800 -0.004 0.000 2.079 31 Q HA -0.237 4.103 4.340 0.000 0.000 0.200 31 Q C 1.661 177.660 176.000 -0.003 0.000 0.974 31 Q CA 1.743 57.545 55.803 -0.002 0.000 0.840 31 Q CB 0.088 28.825 28.738 -0.002 0.000 0.898 31 Q HN 0.427 nan 8.270 nan 0.000 0.430 32 D N 0.419 120.816 120.400 -0.005 0.000 2.123 32 D HA -0.168 4.472 4.640 0.000 0.000 0.196 32 D C 1.705 178.003 176.300 -0.004 0.000 0.992 32 D CA 1.317 55.314 54.000 -0.005 0.000 0.833 32 D CB -0.010 40.785 40.800 -0.007 0.000 0.954 32 D HN 0.133 nan 8.370 nan 0.000 0.455 33 K N -0.124 120.273 120.400 -0.004 0.000 2.076 33 K HA -0.034 4.286 4.320 0.000 0.000 0.204 33 K C 1.324 177.924 176.600 0.001 0.000 1.051 33 K CA 0.966 57.252 56.287 -0.002 0.000 0.949 33 K CB 0.440 32.939 32.500 -0.003 0.000 0.726 33 K HN -0.083 nan 8.250 nan 0.000 0.443 34 E N -2.129 118.072 120.200 0.001 0.000 2.606 34 E HA 0.175 4.525 4.350 0.000 0.000 0.224 34 E C 0.580 177.181 176.600 0.003 0.000 0.930 34 E CA 0.631 57.033 56.400 0.003 0.000 1.125 34 E CB 1.469 31.171 29.700 0.004 0.000 1.123 34 E HN 0.349 nan 8.360 nan 0.000 0.522 35 G N 2.140 110.941 108.800 0.002 0.000 2.162 35 G HA2 -0.294 3.667 3.960 0.000 0.000 0.260 35 G HA3 -0.294 3.667 3.960 0.000 0.000 0.260 35 G C 0.341 175.243 174.900 0.003 0.000 0.976 35 G CA 0.387 45.488 45.100 0.002 0.000 0.655 35 G HN 0.260 nan 8.290 nan 0.000 0.533 36 I N 2.903 123.474 120.570 0.003 0.000 2.352 36 I HA 0.286 4.456 4.170 0.000 0.000 0.290 36 I C -1.633 174.486 176.117 0.003 0.000 1.036 36 I CA -2.337 58.965 61.300 0.004 0.000 1.336 36 I CB 1.182 39.185 38.000 0.005 0.000 1.407 36 I HN -0.109 nan 8.210 nan 0.000 0.497 37 P HA 0.112 nan 4.420 nan 0.000 0.268 37 P C -2.237 175.066 177.300 0.004 0.000 1.205 37 P CA -1.433 61.669 63.100 0.004 0.000 0.771 37 P CB 0.203 31.906 31.700 0.004 0.000 0.858 38 P HA -0.218 nan 4.420 nan 0.000 0.216 38 P C 0.968 178.272 177.300 0.007 0.000 1.150 38 P CA 1.690 64.793 63.100 0.005 0.000 0.843 38 P CB -0.256 31.447 31.700 0.004 0.000 0.787 39 D N -0.762 119.642 120.400 0.007 0.000 2.264 39 D HA -0.186 4.454 4.640 0.000 0.000 0.208 39 D C 1.614 177.919 176.300 0.008 0.000 0.966 39 D CA 1.152 55.157 54.000 0.008 0.000 0.864 39 D CB -1.172 39.632 40.800 0.007 0.000 0.933 39 D HN 0.251 nan 8.370 nan 0.000 0.499 40 Q N -0.597 119.207 119.800 0.008 0.000 2.425 40 Q HA 0.110 4.450 4.340 0.000 0.000 0.204 40 Q C 0.149 176.155 176.000 0.010 0.000 0.933 40 Q CA 0.191 55.999 55.803 0.008 0.000 0.939 40 Q CB 0.299 29.041 28.738 0.008 0.000 1.044 40 Q HN 0.442 nan 8.270 nan 0.000 0.513 41 Q N 0.854 120.660 119.800 0.010 0.000 2.241 41 Q HA 0.361 4.701 4.340 0.000 0.000 0.254 41 Q C -0.614 175.393 176.000 0.012 0.000 0.917 41 Q CA -0.390 55.419 55.803 0.011 0.000 0.919 41 Q CB 1.197 29.940 28.738 0.008 0.000 1.237 41 Q HN -0.102 nan 8.270 nan 0.000 0.434 42 R N 2.454 122.963 120.500 0.015 0.000 2.534 42 R HA 0.521 4.861 4.340 0.000 0.000 0.301 42 R C -1.006 175.306 176.300 0.020 0.000 0.961 42 R CA -0.611 55.498 56.100 0.015 0.000 0.871 42 R CB 1.158 31.467 30.300 0.016 0.000 1.170 42 R HN 0.587 nan 8.270 nan 0.000 0.446 43 L N 4.131 125.360 121.223 0.010 0.000 2.307 43 L HA 0.562 4.902 4.340 0.000 0.000 0.284 43 L C -0.392 176.485 176.870 0.013 0.000 1.023 43 L CA -0.936 53.912 54.840 0.013 0.000 0.810 43 L CB 1.389 43.438 42.059 -0.015 0.000 1.231 43 L HN 0.377 nan 8.230 nan 0.000 0.423 44 I N 3.229 123.840 120.570 0.068 0.000 2.569 44 I HA 0.497 4.668 4.170 0.000 0.000 0.296 44 I C -0.888 175.346 176.117 0.194 0.000 1.028 44 I CA -0.252 61.096 61.300 0.079 0.000 1.082 44 I CB 1.955 39.995 38.000 0.067 0.000 1.264 44 I HN 0.260 nan 8.210 nan 0.000 0.429 45 F N 5.285 125.205 119.950 -0.051 0.000 2.588 45 F HA 0.648 5.175 4.527 0.000 0.000 0.314 45 F C 0.416 176.206 175.800 -0.015 0.000 1.134 45 F CA -0.566 57.422 58.000 -0.019 0.000 0.961 45 F CB 1.835 40.791 39.000 -0.074 0.000 1.239 45 F HN 0.690 nan 8.300 nan 0.000 0.448 46 A N 3.553 125.970 122.820 -0.671 0.000 2.832 46 A HA 0.130 4.450 4.320 0.000 0.000 0.280 46 A C 1.744 179.201 177.584 -0.211 0.000 1.464 46 A CA 1.532 53.270 52.037 -0.498 0.000 0.804 46 A CB -2.228 16.464 19.000 -0.514 0.000 1.020 46 A HN 2.758 nan 8.150 nan 0.000 0.563 47 G N -1.710 106.998 108.800 -0.153 0.000 2.196 47 G HA2 -0.331 3.629 3.960 0.000 0.000 0.268 47 G HA3 -0.331 3.629 3.960 0.000 0.000 0.268 47 G C 0.138 175.007 174.900 -0.051 0.000 0.975 47 G CA 1.751 46.794 45.100 -0.094 0.000 0.648 47 G HN 1.676 nan 8.290 nan 0.000 0.538 48 K N 0.579 120.956 120.400 -0.038 0.000 2.185 48 K HA 0.520 4.840 4.320 0.000 0.000 0.269 48 K C 0.505 177.091 176.600 -0.023 0.000 0.987 48 K CA -0.619 55.665 56.287 -0.006 0.000 0.865 48 K CB 0.675 33.197 32.500 0.036 0.000 1.090 48 K HN 0.234 nan 8.250 nan 0.000 0.450 49 Q N 4.080 123.873 119.800 -0.011 0.000 2.313 49 Q HA 0.140 4.480 4.340 0.000 0.000 0.266 49 Q C -0.833 175.132 176.000 -0.059 0.000 0.989 49 Q CA -0.229 55.562 55.803 -0.021 0.000 0.890 49 Q CB 0.582 29.323 28.738 0.004 0.000 1.200 49 Q HN 0.559 nan 8.270 nan 0.000 0.396 50 L N 3.719 124.864 121.223 -0.131 0.000 2.305 50 L HA 0.307 4.647 4.340 0.000 0.000 0.281 50 L C 0.130 177.005 176.870 0.007 0.000 1.085 50 L CA -0.247 54.442 54.840 -0.251 0.000 0.813 50 L CB 0.926 42.748 42.059 -0.395 0.000 1.157 50 L HN 0.563 nan 8.230 nan 0.000 0.436 51 E N 1.703 122.017 120.200 0.191 0.000 2.259 51 E HA 0.025 4.375 4.350 0.000 0.000 0.281 51 E C -0.120 176.565 176.600 0.142 0.000 1.027 51 E CA -0.620 55.879 56.400 0.164 0.000 0.838 51 E CB 1.504 31.315 29.700 0.184 0.000 1.066 51 E HN 0.513 nan 8.360 nan 0.000 0.401 52 D N 2.739 123.188 120.400 0.081 0.000 2.172 52 D HA -0.154 4.486 4.640 0.000 0.000 0.196 52 D C 1.721 178.056 176.300 0.059 0.000 0.999 52 D CA 1.343 55.379 54.000 0.059 0.000 0.856 52 D CB -0.102 40.720 40.800 0.037 0.000 0.934 52 D HN 0.694 nan 8.370 nan 0.000 0.453 53 G N -0.322 108.511 108.800 0.056 0.000 2.813 53 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 53 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 53 G C 0.700 175.620 174.900 0.033 0.000 1.150 53 G CA -0.144 44.978 45.100 0.036 0.000 0.785 53 G HN 0.157 nan 8.290 nan 0.000 0.535 54 R N 0.323 120.862 120.500 0.066 0.000 2.549 54 R HA 0.471 4.811 4.340 0.000 0.000 0.267 54 R C 0.254 176.596 176.300 0.070 0.000 1.045 54 R CA -0.240 55.878 56.100 0.031 0.000 1.115 54 R CB 0.643 30.921 30.300 -0.037 0.000 1.121 54 R HN 0.177 nan 8.270 nan 0.000 0.543 55 T N -1.911 112.655 114.554 0.021 0.000 2.927 55 T HA 0.255 4.605 4.350 0.000 0.000 0.281 55 T C 1.554 176.314 174.700 0.100 0.000 0.998 55 T CA -0.879 61.246 62.100 0.041 0.000 1.019 55 T CB 0.750 69.618 68.868 0.000 0.000 1.061 55 T HN 0.452 nan 8.240 nan 0.000 0.518 56 L N 0.973 122.237 121.223 0.067 0.000 2.131 56 L HA -0.075 4.265 4.340 0.000 0.000 0.210 56 L C 3.118 180.014 176.870 0.043 0.000 1.092 56 L CA 1.472 56.344 54.840 0.054 0.000 0.759 56 L CB -0.721 41.319 42.059 -0.032 0.000 0.903 56 L HN 0.912 nan 8.230 nan 0.000 0.435 57 S N -0.158 115.549 115.700 0.011 0.000 2.368 57 S HA -0.209 4.261 4.470 0.000 0.000 0.225 57 S C 1.653 176.246 174.600 -0.013 0.000 1.030 57 S CA 1.517 59.716 58.200 -0.002 0.000 0.999 57 S CB -0.213 62.978 63.200 -0.014 0.000 0.844 57 S HN 0.392 nan 8.310 nan 0.000 0.459 58 D N 0.144 120.511 120.400 -0.056 0.000 2.158 58 D HA -0.116 4.525 4.640 0.000 0.000 0.197 58 D C 1.040 177.217 176.300 -0.206 0.000 0.995 58 D CA 1.309 55.206 54.000 -0.171 0.000 0.846 58 D CB -0.382 40.236 40.800 -0.304 0.000 0.941 58 D HN 0.586 nan 8.370 nan 0.000 0.456 59 Y N -0.103 120.206 120.300 0.014 0.000 2.461 59 Y HA 0.111 4.661 4.550 0.000 0.000 0.277 59 Y C 0.558 176.495 175.900 0.062 0.000 1.182 59 Y CA -0.148 57.982 58.100 0.050 0.000 1.276 59 Y CB -0.611 37.879 38.460 0.051 0.000 1.087 59 Y HN -0.076 nan 8.280 nan 0.000 0.519 60 N N 0.652 119.431 118.700 0.132 0.000 2.716 60 N HA -0.232 4.508 4.740 0.000 0.000 0.250 60 N C -0.928 174.632 175.510 0.082 0.000 1.033 60 N CA 0.004 53.113 53.050 0.098 0.000 0.727 60 N CB -0.958 37.600 38.487 0.117 0.000 0.950 60 N HN 0.262 nan 8.380 nan 0.000 0.541 61 I N 1.512 122.069 120.570 -0.023 0.000 2.363 61 I HA 0.047 4.217 4.170 0.000 0.000 0.292 61 I C 0.865 176.901 176.117 -0.136 0.000 1.075 61 I CA 0.075 61.228 61.300 -0.244 0.000 1.333 61 I CB 0.837 38.576 38.000 -0.434 0.000 1.415 61 I HN 0.254 nan 8.210 nan 0.000 0.502 62 Q N 5.685 125.431 119.800 -0.090 0.000 2.207 62 Q HA 0.340 4.680 4.340 0.000 0.000 0.237 62 Q C -0.264 175.700 176.000 -0.060 0.000 0.998 62 Q CA -1.132 54.645 55.803 -0.043 0.000 0.951 62 Q CB 1.110 29.855 28.738 0.012 0.000 1.213 62 Q HN 0.467 nan 8.270 nan 0.000 0.499 63 K N 1.398 121.774 120.400 -0.040 0.000 2.530 63 K HA -0.148 4.172 4.320 0.000 0.000 0.280 63 K C -0.558 176.037 176.600 -0.009 0.000 1.004 63 K CA 0.346 56.605 56.287 -0.046 0.000 1.071 63 K CB 0.318 32.803 32.500 -0.024 0.000 0.876 63 K HN 0.557 nan 8.250 nan 0.000 0.487 64 E N -0.606 119.565 120.200 -0.048 0.000 3.286 64 E HA -0.165 4.186 4.350 0.000 0.000 0.292 64 E C -0.821 175.901 176.600 0.203 0.000 0.928 64 E CA 0.981 57.448 56.400 0.112 0.000 0.982 64 E CB -1.964 27.892 29.700 0.259 0.000 1.500 64 E HN 0.739 nan 8.360 nan 0.000 0.441 65 S N 0.792 116.524 115.700 0.053 0.000 2.568 65 S HA 0.241 4.712 4.470 0.000 0.000 0.282 65 S C 0.448 175.142 174.600 0.156 0.000 1.338 65 S CA 0.257 58.509 58.200 0.086 0.000 1.045 65 S CB 1.066 64.146 63.200 -0.201 0.000 0.873 65 S HN 0.163 nan 8.310 nan 0.000 0.516 66 T N 3.871 118.590 114.554 0.274 0.000 2.770 66 T HA 0.480 4.830 4.350 0.000 0.000 0.283 66 T C -0.649 174.186 174.700 0.224 0.000 0.988 66 T CA -0.569 61.661 62.100 0.218 0.000 0.957 66 T CB 0.524 69.487 68.868 0.158 0.000 0.930 66 T HN 0.147 nan 8.240 nan 0.000 0.443 67 L N 3.243 124.516 121.223 0.085 0.000 2.344 67 L HA 0.448 4.788 4.340 0.000 0.000 0.272 67 L C 0.517 177.346 176.870 -0.068 0.000 1.035 67 L CA -0.599 54.309 54.840 0.112 0.000 0.807 67 L CB 0.777 42.854 42.059 0.030 0.000 1.237 67 L HN 0.610 nan 8.230 nan 0.000 0.442 68 H N 2.188 121.312 119.070 0.091 0.000 2.458 68 H HA 0.419 4.976 4.556 0.000 0.000 0.330 68 H C -0.950 174.398 175.328 0.033 0.000 1.111 68 H CA -0.829 55.251 56.048 0.053 0.000 1.245 68 H CB 2.454 32.239 29.762 0.039 0.000 1.456 68 H HN 0.269 nan 8.280 nan 0.000 0.488 69 L N 4.074 125.360 121.223 0.104 0.000 2.287 69 L HA 0.300 4.641 4.340 0.000 0.000 0.287 69 L C -1.002 175.909 176.870 0.067 0.000 1.022 69 L CA -0.502 54.377 54.840 0.064 0.000 0.814 69 L CB 1.075 43.153 42.059 0.033 0.000 1.217 69 L HN 0.291 nan 8.230 nan 0.000 0.420 70 V N 6.342 126.288 119.914 0.052 0.000 2.483 70 V HA 0.461 4.582 4.120 0.000 0.000 0.295 70 V C -0.045 176.065 176.094 0.026 0.000 1.035 70 V CA -0.628 61.695 62.300 0.038 0.000 0.896 70 V CB 1.802 33.644 31.823 0.031 0.000 0.986 70 V HN 0.602 nan 8.190 nan 0.000 0.447 71 L N 5.410 126.646 121.223 0.021 0.000 2.296 71 L HA 0.573 4.913 4.340 0.000 0.000 0.286 71 L C 0.220 177.098 176.870 0.013 0.000 1.023 71 L CA -0.753 54.097 54.840 0.016 0.000 0.812 71 L CB 1.325 43.393 42.059 0.015 0.000 1.223 71 L HN 0.466 nan 8.230 nan 0.000 0.421 72 R N 5.032 125.539 120.500 0.011 0.000 2.325 72 R HA 0.403 4.744 4.340 0.000 0.000 0.323 72 R C -0.688 175.617 176.300 0.008 0.000 1.177 72 R CA -0.145 55.961 56.100 0.009 0.000 1.018 72 R CB 0.027 30.332 30.300 0.009 0.000 1.070 72 R HN 0.534 nan 8.270 nan 0.000 0.495 73 L N 3.226 124.453 121.223 0.008 0.000 2.334 73 L HA 0.498 4.838 4.340 0.000 0.000 0.275 73 L C 0.777 177.651 176.870 0.006 0.000 1.036 73 L CA -0.845 53.999 54.840 0.007 0.000 0.807 73 L CB 1.519 43.582 42.059 0.007 0.000 1.231 73 L HN 0.250 nan 8.230 nan 0.000 0.438 74 R N 1.268 121.771 120.500 0.005 0.000 2.254 74 R HA 0.493 4.834 4.340 0.000 0.000 0.318 74 R C 0.037 176.339 176.300 0.004 0.000 1.031 74 R CA -0.350 55.753 56.100 0.004 0.000 0.905 74 R CB 1.439 31.741 30.300 0.004 0.000 1.050 74 R HN 0.819 nan 8.270 nan 0.000 0.456 75 G N 0.000 108.802 108.800 0.004 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925