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 3alb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV 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 0.000 176.222 176.300 -0.129 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.082 0.000 0.000 2 Q N 2.064 121.756 119.800 -0.180 0.000 2.274 2 Q HA 0.892 5.230 4.340 -0.003 0.000 0.260 2 Q C -1.237 174.500 176.000 -0.439 0.000 0.974 2 Q CA -0.779 54.848 55.803 -0.293 0.000 0.876 2 Q CB 2.121 30.665 28.738 -0.323 0.000 1.297 2 Q HN 0.652 nan 8.270 nan 0.000 0.446 3 I N -1.704 118.570 120.570 -0.494 0.000 3.042 3 I HA 0.646 4.814 4.170 -0.003 0.000 0.310 3 I C -1.340 174.408 176.117 -0.615 0.000 1.117 3 I CA -1.204 59.779 61.300 -0.529 0.000 1.003 3 I CB 1.910 39.763 38.000 -0.245 0.000 1.228 3 I HN 0.435 nan 8.210 nan 0.000 0.443 4 F N 2.212 122.139 119.950 -0.039 0.000 2.495 4 F HA 0.709 5.249 4.527 0.023 0.000 0.327 4 F C -0.401 175.358 175.800 -0.069 0.000 1.103 4 F CA -1.109 56.863 58.000 -0.046 0.000 0.949 4 F CB 2.256 41.230 39.000 -0.044 0.000 1.142 4 F HN 0.094 nan 8.300 nan 0.000 0.457 5 V N 3.438 123.417 119.914 0.107 0.000 2.409 5 V HA 0.353 4.471 4.120 -0.003 0.000 0.290 5 V C -0.493 175.598 176.094 -0.005 0.000 1.017 5 V CA -1.090 61.220 62.300 0.017 0.000 0.841 5 V CB 1.588 33.417 31.823 0.010 0.000 1.003 5 V HN 0.663 nan 8.190 nan 0.000 0.426 6 K N 2.689 123.028 120.400 -0.101 0.000 2.159 6 K HA 0.626 4.944 4.320 -0.003 0.000 0.266 6 K C 0.342 176.970 176.600 0.045 0.000 0.975 6 K CA -0.546 55.702 56.287 -0.067 0.000 0.865 6 K CB 2.118 34.516 32.500 -0.170 0.000 1.087 6 K HN 0.805 nan 8.250 nan 0.000 0.446 7 T N -1.014 113.583 114.554 0.072 0.000 2.824 7 T HA 0.212 4.560 4.350 -0.003 0.000 0.277 7 T C 0.739 175.516 174.700 0.127 0.000 0.975 7 T CA -0.702 61.454 62.100 0.094 0.000 0.966 7 T CB 0.430 69.330 68.868 0.053 0.000 1.054 7 T HN 0.252 nan 8.240 nan 0.000 0.533 8 L N 1.490 122.767 121.223 0.091 0.000 2.653 8 L HA 0.249 4.588 4.340 -0.003 0.000 0.232 8 L C 1.877 178.769 176.870 0.037 0.000 1.169 8 L CA 0.600 55.476 54.840 0.060 0.000 0.951 8 L CB -0.648 41.423 42.059 0.020 0.000 1.181 8 L HN 1.068 nan 8.230 nan 0.000 0.460 9 T N -5.189 109.388 114.554 0.039 0.000 3.288 9 T HA 0.466 4.814 4.350 -0.003 0.000 0.293 9 T C 1.147 175.861 174.700 0.024 0.000 1.008 9 T CA 0.127 62.241 62.100 0.024 0.000 0.929 9 T CB 0.496 69.375 68.868 0.019 0.000 1.152 9 T HN 0.223 nan 8.240 nan 0.000 0.517 10 G N 2.359 111.179 108.800 0.033 0.000 2.137 10 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.237 10 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.237 10 G C -0.180 174.730 174.900 0.017 0.000 1.002 10 G CA 0.242 45.357 45.100 0.024 0.000 0.702 10 G HN 0.999 nan 8.290 nan 0.000 0.515 11 K N -0.526 119.888 120.400 0.022 0.000 2.156 11 K HA 0.813 5.131 4.320 -0.003 0.000 0.250 11 K C -0.574 176.036 176.600 0.017 0.000 0.955 11 K CA -0.735 55.562 56.287 0.016 0.000 0.855 11 K CB 1.925 34.435 32.500 0.017 0.000 1.101 11 K HN 0.005 nan 8.250 nan 0.000 0.434 12 T N 2.798 117.361 114.554 0.015 0.000 2.824 12 T HA 0.458 4.806 4.350 -0.003 0.000 0.282 12 T C -0.404 174.327 174.700 0.052 0.000 0.993 12 T CA -0.690 61.426 62.100 0.027 0.000 0.967 12 T CB 0.523 69.393 68.868 0.003 0.000 0.960 12 T HN 0.494 nan 8.240 nan 0.000 0.441 13 I N 2.458 123.069 120.570 0.067 0.000 2.377 13 I HA 0.354 4.523 4.170 -0.003 0.000 0.293 13 I C 0.362 176.541 176.117 0.103 0.000 0.987 13 I CA -0.605 60.733 61.300 0.063 0.000 1.185 13 I CB 1.764 39.785 38.000 0.035 0.000 1.341 13 I HN 0.483 nan 8.210 nan 0.000 0.455 14 T N 7.168 121.779 114.554 0.095 0.000 2.795 14 T HA 0.641 4.989 4.350 -0.003 0.000 0.282 14 T C -0.251 174.432 174.700 -0.027 0.000 0.980 14 T CA -0.428 61.709 62.100 0.063 0.000 1.012 14 T CB 0.813 69.748 68.868 0.112 0.000 0.936 14 T HN 0.271 nan 8.240 nan 0.000 0.457 15 L N 2.293 123.457 121.223 -0.098 0.000 2.362 15 L HA 0.585 4.923 4.340 -0.003 0.000 0.271 15 L C -0.140 176.659 176.870 -0.118 0.000 1.002 15 L CA -1.149 53.639 54.840 -0.088 0.000 0.818 15 L CB 2.172 44.185 42.059 -0.077 0.000 1.298 15 L HN 0.465 nan 8.230 nan 0.000 0.420 16 E N 2.186 122.336 120.200 -0.084 0.000 2.167 16 E HA 0.521 4.870 4.350 -0.003 0.000 0.284 16 E C -0.970 175.586 176.600 -0.074 0.000 1.016 16 E CA -0.373 55.977 56.400 -0.083 0.000 0.817 16 E CB 1.288 30.953 29.700 -0.059 0.000 1.080 16 E HN 0.370 nan 8.360 nan 0.000 0.397 17 V N 0.750 120.613 119.914 -0.084 0.000 3.167 17 V HA 0.709 4.827 4.120 -0.003 0.000 0.310 17 V C -0.689 175.367 176.094 -0.063 0.000 1.207 17 V CA -0.994 61.263 62.300 -0.070 0.000 1.059 17 V CB 2.139 33.914 31.823 -0.081 0.000 1.079 17 V HN 0.496 nan 8.190 nan 0.000 0.446 18 E N 0.613 120.782 120.200 -0.053 0.000 2.299 18 E HA 0.512 4.861 4.350 -0.003 0.000 0.265 18 E C -2.338 174.233 176.600 -0.047 0.000 0.911 18 E CA -2.234 54.138 56.400 -0.046 0.000 0.789 18 E CB 2.104 31.783 29.700 -0.035 0.000 1.246 18 E HN 0.486 nan 8.360 nan 0.000 0.427 19 P HA -0.122 nan 4.420 nan 0.000 0.220 19 P C 1.003 178.282 177.300 -0.035 0.000 1.148 19 P CA 1.260 64.334 63.100 -0.044 0.000 0.803 19 P CB 0.268 31.946 31.700 -0.037 0.000 0.782 20 S N -2.761 112.921 115.700 -0.030 0.000 2.603 20 S HA 0.019 4.488 4.470 -0.003 0.000 0.220 20 S C 0.731 175.319 174.600 -0.021 0.000 0.967 20 S CA -0.119 58.066 58.200 -0.025 0.000 0.920 20 S CB -0.817 62.370 63.200 -0.022 0.000 0.773 20 S HN 0.018 nan 8.310 nan 0.000 0.529 21 D N 3.802 124.187 120.400 -0.024 0.000 2.455 21 D HA 0.165 4.804 4.640 -0.003 0.000 0.241 21 D C 0.698 176.993 176.300 -0.008 0.000 1.138 21 D CA 0.620 54.609 54.000 -0.019 0.000 0.877 21 D CB 1.307 42.091 40.800 -0.027 0.000 1.187 21 D HN 0.498 nan 8.370 nan 0.000 0.451 22 T N -0.476 114.078 114.554 -0.001 0.000 2.816 22 T HA 0.167 4.515 4.350 -0.003 0.000 0.282 22 T C 1.861 176.574 174.700 0.022 0.000 0.993 22 T CA -0.923 61.187 62.100 0.015 0.000 0.994 22 T CB 0.837 69.713 68.868 0.014 0.000 1.025 22 T HN 0.102 nan 8.240 nan 0.000 0.529 23 I N 0.933 121.532 120.570 0.048 0.000 2.264 23 I HA -0.120 4.049 4.170 -0.003 0.000 0.248 23 I C 2.369 178.499 176.117 0.022 0.000 1.111 23 I CA 1.393 62.718 61.300 0.042 0.000 1.382 23 I CB -1.697 36.347 38.000 0.074 0.000 1.060 23 I HN 0.741 nan 8.210 nan 0.000 0.418 24 E N 0.700 120.913 120.200 0.022 0.000 2.106 24 E HA -0.176 4.173 4.350 -0.003 0.000 0.192 24 E C 1.926 178.529 176.600 0.005 0.000 0.984 24 E CA 0.981 57.389 56.400 0.013 0.000 0.806 24 E CB -0.271 29.437 29.700 0.013 0.000 0.750 24 E HN 0.429 nan 8.360 nan 0.000 0.458 25 N N 0.191 118.892 118.700 0.002 0.000 2.120 25 N HA -0.128 4.610 4.740 -0.003 0.000 0.188 25 N C 1.770 177.274 175.510 -0.009 0.000 1.024 25 N CA 0.988 54.035 53.050 -0.005 0.000 0.852 25 N CB -0.452 38.029 38.487 -0.009 0.000 1.003 25 N HN 0.021 nan 8.380 nan 0.000 0.424 26 V N 1.567 121.474 119.914 -0.010 0.000 2.287 26 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 26 V C 2.083 178.171 176.094 -0.011 0.000 1.053 26 V CA 1.572 63.862 62.300 -0.017 0.000 1.027 26 V CB -0.409 31.400 31.823 -0.023 0.000 0.646 26 V HN 0.351 nan 8.190 nan 0.000 0.447 27 K N 0.399 120.797 120.400 -0.003 0.000 2.103 27 K HA -0.144 4.174 4.320 -0.003 0.000 0.207 27 K C 2.289 178.889 176.600 -0.001 0.000 1.048 27 K CA 1.494 57.781 56.287 0.000 0.000 0.930 27 K CB -0.447 32.056 32.500 0.005 0.000 0.716 27 K HN 0.484 nan 8.250 nan 0.000 0.444 28 A N 1.993 124.812 122.820 -0.002 0.000 1.933 28 A HA -0.197 4.122 4.320 -0.003 0.000 0.218 28 A C 1.869 179.450 177.584 -0.005 0.000 1.175 28 A CA 1.483 53.519 52.037 -0.003 0.000 0.628 28 A CB -0.268 18.730 19.000 -0.003 0.000 0.814 28 A HN 0.217 nan 8.150 nan 0.000 0.444 29 K N -0.319 120.076 120.400 -0.009 0.000 2.057 29 K HA -0.041 4.277 4.320 -0.003 0.000 0.207 29 K C 1.751 178.346 176.600 -0.008 0.000 1.049 29 K CA 1.526 57.806 56.287 -0.011 0.000 0.931 29 K CB -0.365 32.124 32.500 -0.019 0.000 0.714 29 K HN 0.526 nan 8.250 nan 0.000 0.440 30 I N 1.278 121.845 120.570 -0.006 0.000 2.226 30 I HA -0.316 3.852 4.170 -0.003 0.000 0.245 30 I C 2.854 178.972 176.117 0.002 0.000 1.100 30 I CA 1.274 62.574 61.300 -0.001 0.000 1.374 30 I CB -0.305 37.696 38.000 0.001 0.000 1.057 30 I HN 0.301 nan 8.210 nan 0.000 0.413 31 Q N 0.976 120.776 119.800 0.001 0.000 2.096 31 Q HA -0.317 4.021 4.340 -0.003 0.000 0.204 31 Q C 1.812 177.812 176.000 0.001 0.000 0.982 31 Q CA 2.439 58.243 55.803 0.002 0.000 0.850 31 Q CB -0.096 28.643 28.738 0.002 0.000 0.901 31 Q HN 0.439 nan 8.270 nan 0.000 0.422 32 D N -0.135 120.264 120.400 -0.001 0.000 2.117 32 D HA -0.181 4.458 4.640 -0.003 0.000 0.197 32 D C 1.797 178.097 176.300 -0.000 0.000 0.987 32 D CA 1.469 55.468 54.000 -0.001 0.000 0.829 32 D CB 0.043 40.841 40.800 -0.004 0.000 0.961 32 D HN 0.188 nan 8.370 nan 0.000 0.460 33 K N -0.770 119.630 120.400 0.000 0.000 2.137 33 K HA 0.014 4.332 4.320 -0.003 0.000 0.202 33 K C 1.216 177.819 176.600 0.005 0.000 1.052 33 K CA 0.846 57.135 56.287 0.002 0.000 0.961 33 K CB 0.371 32.872 32.500 0.002 0.000 0.741 33 K HN -0.030 nan 8.250 nan 0.000 0.452 34 E N -1.505 118.698 120.200 0.005 0.000 2.572 34 E HA 0.133 4.481 4.350 -0.003 0.000 0.220 34 E C 0.730 177.334 176.600 0.006 0.000 0.945 34 E CA 0.639 57.044 56.400 0.007 0.000 1.070 34 E CB 1.517 31.223 29.700 0.009 0.000 1.090 34 E HN 0.450 nan 8.360 nan 0.000 0.506 35 G N 2.143 110.946 108.800 0.005 0.000 2.184 35 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.264 35 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.264 35 G C 0.429 175.332 174.900 0.005 0.000 0.975 35 G CA 0.410 45.513 45.100 0.005 0.000 0.642 35 G HN 0.279 nan 8.290 nan 0.000 0.536 36 I N 2.528 123.101 120.570 0.006 0.000 2.452 36 I HA 0.244 4.412 4.170 -0.003 0.000 0.287 36 I C -1.783 174.338 176.117 0.006 0.000 1.079 36 I CA -1.993 59.312 61.300 0.007 0.000 1.387 36 I CB 0.764 38.770 38.000 0.009 0.000 1.404 36 I HN -0.125 nan 8.210 nan 0.000 0.522 37 P HA 0.055 nan 4.420 nan 0.000 0.265 37 P C -2.052 175.252 177.300 0.007 0.000 1.193 37 P CA -1.010 62.094 63.100 0.006 0.000 0.765 37 P CB 0.145 31.848 31.700 0.006 0.000 0.823 38 P HA -0.200 nan 4.420 nan 0.000 0.217 38 P C 0.807 178.112 177.300 0.009 0.000 1.148 38 P CA 1.486 64.590 63.100 0.007 0.000 0.828 38 P CB -0.045 31.659 31.700 0.007 0.000 0.783 39 D N -0.929 119.476 120.400 0.008 0.000 2.221 39 D HA -0.159 4.479 4.640 -0.003 0.000 0.204 39 D C 1.788 178.094 176.300 0.009 0.000 0.982 39 D CA 1.088 55.093 54.000 0.009 0.000 0.857 39 D CB -0.391 40.413 40.800 0.008 0.000 0.934 39 D HN 0.360 nan 8.370 nan 0.000 0.475 40 Q N -0.333 119.472 119.800 0.009 0.000 2.424 40 Q HA 0.075 4.413 4.340 -0.003 0.000 0.204 40 Q C 0.287 176.294 176.000 0.011 0.000 0.933 40 Q CA 0.199 56.007 55.803 0.010 0.000 0.929 40 Q CB 0.430 29.173 28.738 0.009 0.000 1.037 40 Q HN 0.362 nan 8.270 nan 0.000 0.511 41 Q N 0.762 120.569 119.800 0.012 0.000 2.235 41 Q HA 0.319 4.658 4.340 -0.003 0.000 0.250 41 Q C -0.553 175.455 176.000 0.014 0.000 0.909 41 Q CA -0.214 55.597 55.803 0.014 0.000 0.910 41 Q CB 1.034 29.780 28.738 0.012 0.000 1.223 41 Q HN -0.133 nan 8.270 nan 0.000 0.432 42 R N 2.483 122.993 120.500 0.017 0.000 2.483 42 R HA 0.464 4.802 4.340 -0.003 0.000 0.303 42 R C -1.074 175.238 176.300 0.020 0.000 0.987 42 R CA -0.473 55.636 56.100 0.016 0.000 0.881 42 R CB 0.910 31.219 30.300 0.015 0.000 1.177 42 R HN 0.596 nan 8.270 nan 0.000 0.451 43 L N 4.008 125.237 121.223 0.010 0.000 2.343 43 L HA 0.623 4.961 4.340 -0.003 0.000 0.275 43 L C -0.022 176.849 176.870 0.002 0.000 1.056 43 L CA -0.765 54.081 54.840 0.010 0.000 0.804 43 L CB 1.204 43.257 42.059 -0.010 0.000 1.203 43 L HN 0.434 nan 8.230 nan 0.000 0.440 44 I N 2.300 122.898 120.570 0.047 0.000 2.534 44 I HA 0.394 4.563 4.170 -0.003 0.000 0.288 44 I C -1.203 175.014 176.117 0.167 0.000 1.077 44 I CA -0.259 61.081 61.300 0.067 0.000 1.051 44 I CB 2.243 40.297 38.000 0.091 0.000 1.234 44 I HN 0.290 nan 8.210 nan 0.000 0.425 45 F N 5.495 125.388 119.950 -0.094 0.000 2.578 45 F HA 0.693 5.216 4.527 -0.006 0.000 0.311 45 F C 0.581 176.360 175.800 -0.036 0.000 1.094 45 F CA -0.416 57.550 58.000 -0.056 0.000 0.923 45 F CB 2.076 41.002 39.000 -0.123 0.000 1.230 45 F HN 0.651 nan 8.300 nan 0.000 0.450 46 A N 3.289 125.714 122.820 -0.658 0.000 2.783 46 A HA 0.138 4.456 4.320 -0.003 0.000 0.292 46 A C 1.608 179.078 177.584 -0.190 0.000 1.495 46 A CA 1.659 53.418 52.037 -0.464 0.000 0.787 46 A CB -2.229 16.492 19.000 -0.465 0.000 1.017 46 A HN 2.743 nan 8.150 nan 0.000 0.516 47 G N -1.807 106.917 108.800 -0.127 0.000 2.176 47 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.253 47 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.253 47 G C 0.008 174.874 174.900 -0.057 0.000 0.979 47 G CA 1.390 46.437 45.100 -0.088 0.000 0.641 47 G HN 2.200 nan 8.290 nan 0.000 0.530 48 K N -0.039 120.334 120.400 -0.044 0.000 2.328 48 K HA 0.718 5.036 4.320 -0.003 0.000 0.246 48 K C -0.154 176.428 176.600 -0.030 0.000 0.955 48 K CA -1.040 55.231 56.287 -0.025 0.000 0.817 48 K CB 1.671 34.167 32.500 -0.006 0.000 1.208 48 K HN 0.142 nan 8.250 nan 0.000 0.432 49 Q N 1.816 121.605 119.800 -0.019 0.000 2.364 49 Q HA 0.178 4.516 4.340 -0.003 0.000 0.267 49 Q C -0.492 175.475 176.000 -0.056 0.000 0.999 49 Q CA -0.154 55.635 55.803 -0.024 0.000 0.886 49 Q CB 0.728 29.465 28.738 -0.001 0.000 1.243 49 Q HN 0.434 nan 8.270 nan 0.000 0.415 50 L N 1.709 122.868 121.223 -0.107 0.000 2.375 50 L HA 0.393 4.731 4.340 -0.003 0.000 0.268 50 L C 0.130 177.021 176.870 0.035 0.000 1.058 50 L CA -0.526 54.207 54.840 -0.178 0.000 0.803 50 L CB 0.933 42.764 42.059 -0.379 0.000 1.212 50 L HN 0.537 nan 8.230 nan 0.000 0.451 51 E N 0.426 120.746 120.200 0.200 0.000 2.191 51 E HA 0.201 4.549 4.350 -0.003 0.000 0.274 51 E C -1.284 175.399 176.600 0.138 0.000 0.948 51 E CA -0.940 55.555 56.400 0.158 0.000 0.802 51 E CB 1.551 31.350 29.700 0.165 0.000 1.137 51 E HN 0.425 nan 8.360 nan 0.000 0.397 52 D N 0.709 121.158 120.400 0.081 0.000 2.472 52 D HA 0.132 4.770 4.640 -0.003 0.000 0.237 52 D C 1.143 177.476 176.300 0.056 0.000 1.141 52 D CA 1.400 55.436 54.000 0.060 0.000 0.875 52 D CB 1.084 41.907 40.800 0.039 0.000 1.192 52 D HN 0.766 nan 8.370 nan 0.000 0.450 53 G N 1.911 110.738 108.800 0.044 0.000 2.317 53 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.227 53 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.227 53 G C 0.488 175.398 174.900 0.017 0.000 1.042 53 G CA -0.361 44.754 45.100 0.025 0.000 0.623 53 G HN 0.444 nan 8.290 nan 0.000 0.509 54 R N 1.821 122.344 120.500 0.038 0.000 2.582 54 R HA 0.534 4.872 4.340 -0.003 0.000 0.271 54 R C 0.965 177.283 176.300 0.030 0.000 1.078 54 R CA 0.574 56.668 56.100 -0.010 0.000 1.127 54 R CB 0.246 30.498 30.300 -0.081 0.000 1.038 54 R HN 0.627 nan 8.270 nan 0.000 0.500 55 T N -2.086 112.455 114.554 -0.023 0.000 2.881 55 T HA 0.312 4.660 4.350 -0.003 0.000 0.278 55 T C 1.833 176.559 174.700 0.042 0.000 0.982 55 T CA -0.870 61.231 62.100 0.002 0.000 0.989 55 T CB 0.728 69.580 68.868 -0.027 0.000 1.058 55 T HN 0.428 nan 8.240 nan 0.000 0.529 56 L N 1.063 122.300 121.223 0.023 0.000 2.046 56 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 56 L C 3.177 180.042 176.870 -0.009 0.000 1.077 56 L CA 1.670 56.515 54.840 0.008 0.000 0.747 56 L CB -0.908 41.112 42.059 -0.065 0.000 0.896 56 L HN 0.948 nan 8.230 nan 0.000 0.432 57 S N -1.045 114.638 115.700 -0.029 0.000 2.419 57 S HA -0.208 4.261 4.470 -0.003 0.000 0.235 57 S C 1.517 176.091 174.600 -0.042 0.000 1.019 57 S CA 1.344 59.525 58.200 -0.032 0.000 0.982 57 S CB -0.462 62.718 63.200 -0.033 0.000 0.789 57 S HN 0.378 nan 8.310 nan 0.000 0.490 58 D N 0.614 120.957 120.400 -0.094 0.000 2.263 58 D HA -0.025 4.613 4.640 -0.003 0.000 0.208 58 D C 0.634 176.772 176.300 -0.270 0.000 0.971 58 D CA 0.994 54.863 54.000 -0.219 0.000 0.867 58 D CB -0.240 40.344 40.800 -0.361 0.000 0.929 58 D HN 0.677 nan 8.370 nan 0.000 0.492 59 Y N -0.299 119.999 120.300 -0.003 0.000 2.555 59 Y HA 0.142 4.692 4.550 0.001 0.000 0.259 59 Y C 0.101 176.051 175.900 0.082 0.000 1.179 59 Y CA -0.382 57.751 58.100 0.055 0.000 1.230 59 Y CB -0.261 38.235 38.460 0.059 0.000 1.146 59 Y HN -0.134 nan 8.280 nan 0.000 0.526 60 N N -0.219 118.559 118.700 0.131 0.000 2.776 60 N HA -0.221 4.517 4.740 -0.003 0.000 0.250 60 N C -0.741 174.788 175.510 0.032 0.000 1.112 60 N CA 0.446 53.559 53.050 0.105 0.000 0.733 60 N CB -1.777 36.815 38.487 0.175 0.000 1.097 60 N HN 0.293 nan 8.380 nan 0.000 0.558 61 I N 1.505 121.981 120.570 -0.157 0.000 2.471 61 I HA 0.032 4.201 4.170 -0.003 0.000 0.286 61 I C 1.029 177.049 176.117 -0.161 0.000 1.079 61 I CA 0.232 61.304 61.300 -0.379 0.000 1.398 61 I CB 0.522 38.180 38.000 -0.570 0.000 1.403 61 I HN 0.212 nan 8.210 nan 0.000 0.530 62 Q N 5.728 125.467 119.800 -0.103 0.000 3.022 62 Q HA 0.437 4.775 4.340 -0.003 0.000 0.313 62 Q C -0.630 175.335 176.000 -0.057 0.000 1.018 62 Q CA -1.232 54.540 55.803 -0.052 0.000 0.799 62 Q CB 1.000 29.736 28.738 -0.003 0.000 1.498 62 Q HN 0.337 nan 8.270 nan 0.000 0.494 63 K N 0.351 120.726 120.400 -0.043 0.000 2.504 63 K HA -0.160 4.158 4.320 -0.003 0.000 0.278 63 K C -0.679 175.905 176.600 -0.027 0.000 1.025 63 K CA 1.153 57.409 56.287 -0.053 0.000 1.093 63 K CB 0.037 32.520 32.500 -0.028 0.000 0.873 63 K HN 0.775 nan 8.250 nan 0.000 0.483 64 E N 0.700 120.845 120.200 -0.091 0.000 3.763 64 E HA -0.171 4.177 4.350 -0.003 0.000 0.319 64 E C -0.915 175.786 176.600 0.168 0.000 0.804 64 E CA 1.085 57.494 56.400 0.016 0.000 1.196 64 E CB -1.168 28.634 29.700 0.169 0.000 1.607 64 E HN 0.607 nan 8.360 nan 0.000 0.431 65 S N 0.132 115.872 115.700 0.067 0.000 2.579 65 S HA 0.361 4.829 4.470 -0.003 0.000 0.275 65 S C 0.260 174.992 174.600 0.219 0.000 1.345 65 S CA 0.220 58.514 58.200 0.157 0.000 1.031 65 S CB 1.147 64.351 63.200 0.008 0.000 0.892 65 S HN 0.189 nan 8.310 nan 0.000 0.529 66 T N 3.458 118.191 114.554 0.297 0.000 2.779 66 T HA 0.534 4.883 4.350 -0.003 0.000 0.280 66 T C -0.354 174.474 174.700 0.214 0.000 0.987 66 T CA -0.549 61.687 62.100 0.226 0.000 0.966 66 T CB 0.399 69.342 68.868 0.126 0.000 0.933 66 T HN 0.327 nan 8.240 nan 0.000 0.442 67 L N 2.528 123.802 121.223 0.086 0.000 2.313 67 L HA 0.640 4.978 4.340 -0.003 0.000 0.268 67 L C -0.283 176.515 176.870 -0.120 0.000 1.010 67 L CA -1.189 53.711 54.840 0.099 0.000 0.814 67 L CB 1.323 43.415 42.059 0.056 0.000 1.304 67 L HN 0.653 nan 8.230 nan 0.000 0.441 68 H N 0.475 119.598 119.070 0.088 0.000 2.567 68 H HA 0.624 5.165 4.556 -0.026 0.000 0.345 68 H C -1.030 174.317 175.328 0.033 0.000 1.169 68 H CA -0.543 55.535 56.048 0.050 0.000 1.227 68 H CB 2.222 32.002 29.762 0.030 0.000 1.607 68 H HN 0.263 nan 8.280 nan 0.000 0.534 69 L N 2.969 124.281 121.223 0.148 0.000 2.349 69 L HA 0.566 4.905 4.340 -0.003 0.000 0.278 69 L C -1.205 175.711 176.870 0.077 0.000 0.996 69 L CA -0.768 54.123 54.840 0.084 0.000 0.825 69 L CB 1.178 43.267 42.059 0.051 0.000 1.243 69 L HN 0.548 nan 8.230 nan 0.000 0.412 70 V N 3.051 122.998 119.914 0.054 0.000 2.914 70 V HA 0.647 4.765 4.120 -0.003 0.000 0.314 70 V C -0.728 175.381 176.094 0.025 0.000 1.084 70 V CA -0.903 61.418 62.300 0.036 0.000 0.963 70 V CB 1.997 33.834 31.823 0.024 0.000 1.025 70 V HN 0.669 nan 8.190 nan 0.000 0.432 71 L N 3.265 124.499 121.223 0.019 0.000 2.325 71 L HA 0.662 5.000 4.340 -0.003 0.000 0.279 71 L C 0.150 177.027 176.870 0.011 0.000 1.054 71 L CA -0.565 54.284 54.840 0.015 0.000 0.804 71 L CB 1.613 43.680 42.059 0.014 0.000 1.200 71 L HN 0.772 nan 8.230 nan 0.000 0.436 72 R N 3.529 124.035 120.500 0.011 0.000 2.422 72 R HA 0.442 4.780 4.340 -0.003 0.000 0.307 72 R C -1.614 174.690 176.300 0.008 0.000 1.004 72 R CA -0.803 55.302 56.100 0.008 0.000 0.882 72 R CB 1.135 31.440 30.300 0.008 0.000 1.164 72 R HN 0.446 nan 8.270 nan 0.000 0.489 73 L N 5.499 126.726 121.223 0.007 0.000 2.265 73 L HA 0.408 4.747 4.340 -0.003 0.000 0.288 73 L C 0.455 177.329 176.870 0.006 0.000 1.058 73 L CA -0.410 54.434 54.840 0.006 0.000 0.809 73 L CB 1.125 43.187 42.059 0.006 0.000 1.179 73 L HN 0.432 nan 8.230 nan 0.000 0.429 74 R N 2.527 123.031 120.500 0.006 0.000 2.537 74 R HA 0.311 4.649 4.340 -0.003 0.000 0.281 74 R C 1.003 177.306 176.300 0.005 0.000 0.988 74 R CA 0.344 56.447 56.100 0.005 0.000 1.077 74 R CB -0.374 29.929 30.300 0.005 0.000 0.932 74 R HN 0.877 nan 8.270 nan 0.000 0.409 75 G N 1.367 110.170 108.800 0.004 0.000 2.175 75 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.265 75 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.265 75 G C 0.752 175.654 174.900 0.003 0.000 0.979 75 G CA 0.389 45.491 45.100 0.004 0.000 0.663 75 G HN 1.473 nan 8.290 nan 0.000 0.533 76 G N 0.000 108.802 108.800 0.004 0.000 5.446 76 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 76 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925