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 2xew_1_B 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 0.000 176.226 176.300 -0.123 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.084 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.083 0.000 0.000 2 Q N 1.984 121.682 119.800 -0.171 0.000 2.337 2 Q HA 0.865 5.205 4.340 -0.000 0.000 0.266 2 Q C -1.569 174.176 176.000 -0.424 0.000 1.023 2 Q CA -0.855 54.783 55.803 -0.276 0.000 0.829 2 Q CB 2.334 30.908 28.738 -0.273 0.000 1.306 2 Q HN 0.709 nan 8.270 nan 0.000 0.449 3 I N -1.164 119.108 120.570 -0.496 0.000 3.145 3 I HA 0.659 4.829 4.170 -0.000 0.000 0.313 3 I C -1.420 174.285 176.117 -0.686 0.000 1.122 3 I CA -1.271 59.691 61.300 -0.565 0.000 0.987 3 I CB 1.977 39.807 38.000 -0.282 0.000 1.236 3 I HN 0.486 nan 8.210 nan 0.000 0.453 4 F N 1.650 121.577 119.950 -0.038 0.000 2.522 4 F HA 0.753 5.280 4.527 -0.000 0.000 0.324 4 F C -0.384 175.393 175.800 -0.039 0.000 1.077 4 F CA -1.097 56.885 58.000 -0.029 0.000 0.944 4 F CB 2.267 41.254 39.000 -0.020 0.000 1.175 4 F HN 0.095 nan 8.300 nan 0.000 0.468 5 V N 2.464 122.475 119.914 0.161 0.000 2.525 5 V HA 0.411 4.531 4.120 -0.000 0.000 0.299 5 V C -0.728 175.423 176.094 0.095 0.000 1.034 5 V CA -1.092 61.258 62.300 0.083 0.000 0.863 5 V CB 1.883 33.734 31.823 0.047 0.000 0.999 5 V HN 0.667 nan 8.190 nan 0.000 0.423 6 K N 2.443 122.898 120.400 0.092 0.000 2.345 6 K HA 0.619 4.939 4.320 -0.000 0.000 0.255 6 K C 0.197 176.898 176.600 0.168 0.000 0.934 6 K CA -0.621 55.740 56.287 0.123 0.000 0.801 6 K CB 2.424 35.007 32.500 0.138 0.000 1.137 6 K HN 0.849 nan 8.250 nan 0.000 0.424 7 T N -0.799 113.822 114.554 0.111 0.000 2.726 7 T HA 0.148 4.498 4.350 -0.000 0.000 0.294 7 T C 1.408 176.159 174.700 0.086 0.000 1.013 7 T CA -0.415 61.738 62.100 0.087 0.000 0.996 7 T CB 0.361 69.258 68.868 0.049 0.000 1.016 7 T HN 0.476 nan 8.240 nan 0.000 0.529 8 L N 0.001 121.238 121.223 0.024 0.000 2.291 8 L HA 0.004 4.344 4.340 -0.000 0.000 0.214 8 L C 3.064 179.930 176.870 -0.006 0.000 1.120 8 L CA 0.919 55.742 54.840 -0.028 0.000 0.799 8 L CB -0.814 41.204 42.059 -0.069 0.000 0.925 8 L HN 0.820 nan 8.230 nan 0.000 0.446 9 T N -0.743 113.817 114.554 0.008 0.000 2.962 9 T HA -0.024 4.326 4.350 -0.000 0.000 0.270 9 T C 1.508 176.217 174.700 0.015 0.000 1.088 9 T CA 1.306 63.411 62.100 0.008 0.000 1.127 9 T CB -0.057 68.816 68.868 0.009 0.000 0.883 9 T HN 0.680 nan 8.240 nan 0.000 0.493 10 G N 1.148 109.967 108.800 0.032 0.000 2.213 10 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.226 10 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.226 10 G C 0.074 174.990 174.900 0.027 0.000 0.992 10 G CA -0.301 44.818 45.100 0.032 0.000 0.632 10 G HN 0.485 nan 8.290 nan 0.000 0.511 11 K N 1.882 122.299 120.400 0.027 0.000 2.466 11 K HA 0.315 4.635 4.320 -0.000 0.000 0.278 11 K C -0.106 176.517 176.600 0.039 0.000 1.048 11 K CA 0.846 57.149 56.287 0.027 0.000 1.088 11 K CB 0.279 32.795 32.500 0.027 0.000 0.884 11 K HN 0.174 nan 8.250 nan 0.000 0.478 12 T N 4.238 118.812 114.554 0.034 0.000 2.794 12 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 12 T C 0.245 174.992 174.700 0.079 0.000 0.987 12 T CA -0.646 61.487 62.100 0.054 0.000 0.993 12 T CB 0.619 69.498 68.868 0.018 0.000 0.939 12 T HN 0.318 nan 8.240 nan 0.000 0.449 13 I N 2.475 123.107 120.570 0.102 0.000 2.412 13 I HA 0.374 4.544 4.170 -0.000 0.000 0.296 13 I C 0.334 176.538 176.117 0.145 0.000 0.987 13 I CA -0.705 60.651 61.300 0.094 0.000 1.180 13 I CB 1.751 39.787 38.000 0.060 0.000 1.340 13 I HN 0.458 nan 8.210 nan 0.000 0.455 14 T N 6.697 121.323 114.554 0.119 0.000 2.779 14 T HA 0.619 4.969 4.350 -0.000 0.000 0.280 14 T C -0.516 174.175 174.700 -0.015 0.000 0.987 14 T CA -0.433 61.719 62.100 0.088 0.000 0.966 14 T CB 1.161 70.113 68.868 0.141 0.000 0.933 14 T HN 0.084 nan 8.240 nan 0.000 0.442 15 L N 2.493 123.659 121.223 -0.095 0.000 2.354 15 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 15 L C 0.159 176.955 176.870 -0.124 0.000 1.005 15 L CA -0.736 54.051 54.840 -0.088 0.000 0.819 15 L CB 1.864 43.874 42.059 -0.082 0.000 1.311 15 L HN 0.633 nan 8.230 nan 0.000 0.423 16 E N 2.306 122.454 120.200 -0.086 0.000 2.134 16 E HA 0.633 4.983 4.350 -0.000 0.000 0.278 16 E C -1.253 175.302 176.600 -0.076 0.000 0.959 16 E CA -0.441 55.908 56.400 -0.086 0.000 0.783 16 E CB 1.370 31.035 29.700 -0.059 0.000 1.095 16 E HN 0.478 nan 8.360 nan 0.000 0.399 17 V N 0.545 120.408 119.914 -0.086 0.000 3.182 17 V HA 0.623 4.743 4.120 -0.000 0.000 0.308 17 V C -0.845 175.210 176.094 -0.065 0.000 1.240 17 V CA -0.992 61.264 62.300 -0.073 0.000 1.063 17 V CB 1.908 33.680 31.823 -0.086 0.000 1.076 17 V HN 0.680 nan 8.190 nan 0.000 0.446 18 E N 0.740 120.907 120.200 -0.054 0.000 2.227 18 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 18 E C -2.313 174.258 176.600 -0.049 0.000 0.907 18 E CA -1.932 54.439 56.400 -0.047 0.000 0.786 18 E CB 2.523 32.202 29.700 -0.036 0.000 1.191 18 E HN 0.502 nan 8.360 nan 0.000 0.411 19 P HA -0.194 nan 4.420 nan 0.000 0.219 19 P C 1.127 178.405 177.300 -0.036 0.000 1.146 19 P CA 1.295 64.369 63.100 -0.044 0.000 0.808 19 P CB 0.180 31.858 31.700 -0.037 0.000 0.779 20 S N -2.730 112.951 115.700 -0.032 0.000 2.562 20 S HA 0.004 4.474 4.470 -0.000 0.000 0.221 20 S C 0.686 175.271 174.600 -0.024 0.000 0.975 20 S CA -0.091 58.092 58.200 -0.027 0.000 0.918 20 S CB -0.894 62.291 63.200 -0.024 0.000 0.772 20 S HN 0.011 nan 8.310 nan 0.000 0.531 21 D N 3.674 124.058 120.400 -0.027 0.000 2.472 21 D HA 0.185 4.825 4.640 -0.000 0.000 0.237 21 D C 0.816 177.109 176.300 -0.012 0.000 1.141 21 D CA 0.663 54.650 54.000 -0.022 0.000 0.875 21 D CB 1.115 41.897 40.800 -0.030 0.000 1.192 21 D HN 0.521 nan 8.370 nan 0.000 0.450 22 T N -0.913 113.639 114.554 -0.004 0.000 2.816 22 T HA 0.191 4.541 4.350 -0.000 0.000 0.282 22 T C 1.740 176.453 174.700 0.021 0.000 0.993 22 T CA -0.875 61.233 62.100 0.013 0.000 0.994 22 T CB 0.743 69.618 68.868 0.012 0.000 1.025 22 T HN 0.131 nan 8.240 nan 0.000 0.529 23 I N 0.310 120.910 120.570 0.051 0.000 2.361 23 I HA -0.065 4.105 4.170 -0.000 0.000 0.251 23 I C 2.526 178.656 176.117 0.020 0.000 1.133 23 I CA 1.369 62.695 61.300 0.043 0.000 1.413 23 I CB -1.391 36.657 38.000 0.079 0.000 1.073 23 I HN 0.799 nan 8.210 nan 0.000 0.424 24 E N 1.704 121.917 120.200 0.022 0.000 2.077 24 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 24 E C 1.862 178.464 176.600 0.004 0.000 0.989 24 E CA 1.361 57.769 56.400 0.013 0.000 0.800 24 E CB -0.153 29.555 29.700 0.013 0.000 0.746 24 E HN 0.357 nan 8.360 nan 0.000 0.452 25 N N -0.152 118.548 118.700 0.000 0.000 2.104 25 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 25 N C 1.855 177.358 175.510 -0.012 0.000 1.024 25 N CA 1.492 54.538 53.050 -0.007 0.000 0.853 25 N CB -0.484 37.997 38.487 -0.011 0.000 1.008 25 N HN 0.099 nan 8.380 nan 0.000 0.424 26 V N 1.663 121.568 119.914 -0.015 0.000 2.343 26 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 26 V C 2.191 178.277 176.094 -0.014 0.000 1.051 26 V CA 1.468 63.755 62.300 -0.023 0.000 1.036 26 V CB -0.379 31.424 31.823 -0.033 0.000 0.654 26 V HN 0.316 nan 8.190 nan 0.000 0.451 27 K N 0.276 120.672 120.400 -0.006 0.000 2.103 27 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 27 K C 2.240 178.839 176.600 -0.001 0.000 1.048 27 K CA 1.553 57.840 56.287 -0.001 0.000 0.930 27 K CB -0.399 32.104 32.500 0.004 0.000 0.716 27 K HN 0.494 nan 8.250 nan 0.000 0.444 28 A N 1.556 124.374 122.820 -0.002 0.000 2.015 28 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 28 A C 1.822 179.404 177.584 -0.004 0.000 1.163 28 A CA 1.283 53.319 52.037 -0.002 0.000 0.646 28 A CB -0.159 18.839 19.000 -0.003 0.000 0.806 28 A HN 0.184 nan 8.150 nan 0.000 0.448 29 K N -0.421 119.974 120.400 -0.008 0.000 2.062 29 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 29 K C 1.692 178.289 176.600 -0.005 0.000 1.051 29 K CA 1.344 57.625 56.287 -0.010 0.000 0.941 29 K CB -0.303 32.186 32.500 -0.018 0.000 0.719 29 K HN 0.492 nan 8.250 nan 0.000 0.440 30 I N 1.351 121.920 120.570 -0.003 0.000 2.286 30 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 30 I C 2.802 178.922 176.117 0.005 0.000 1.115 30 I CA 1.275 62.577 61.300 0.003 0.000 1.392 30 I CB -0.193 37.811 38.000 0.006 0.000 1.065 30 I HN 0.279 nan 8.210 nan 0.000 0.418 31 Q N 0.842 120.644 119.800 0.003 0.000 2.050 31 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 31 Q C 1.735 177.737 176.000 0.003 0.000 0.980 31 Q CA 1.907 57.712 55.803 0.004 0.000 0.840 31 Q CB 0.027 28.767 28.738 0.003 0.000 0.898 31 Q HN 0.440 nan 8.270 nan 0.000 0.424 32 D N 0.464 120.865 120.400 0.001 0.000 2.133 32 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 32 D C 1.599 177.900 176.300 0.002 0.000 0.997 32 D CA 1.424 55.424 54.000 0.001 0.000 0.840 32 D CB -0.011 40.788 40.800 -0.002 0.000 0.947 32 D HN 0.324 nan 8.370 nan 0.000 0.452 33 K N -0.210 120.192 120.400 0.004 0.000 2.314 33 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 33 K C 1.248 177.853 176.600 0.009 0.000 1.045 33 K CA 0.583 56.874 56.287 0.007 0.000 0.988 33 K CB 0.546 33.051 32.500 0.008 0.000 0.783 33 K HN 0.017 nan 8.250 nan 0.000 0.484 34 E N -0.976 119.229 120.200 0.009 0.000 2.541 34 E HA 0.090 4.440 4.350 -0.000 0.000 0.219 34 E C 0.915 177.520 176.600 0.009 0.000 0.922 34 E CA 0.478 56.885 56.400 0.011 0.000 1.095 34 E CB 1.353 31.062 29.700 0.014 0.000 1.112 34 E HN 0.344 nan 8.360 nan 0.000 0.516 35 G N 2.167 110.971 108.800 0.007 0.000 2.162 35 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 35 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 35 G C 0.377 175.281 174.900 0.007 0.000 0.976 35 G CA 0.453 45.556 45.100 0.006 0.000 0.655 35 G HN 0.270 nan 8.290 nan 0.000 0.533 36 I N 2.183 122.758 120.570 0.008 0.000 2.337 36 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 36 I C -1.911 174.210 176.117 0.008 0.000 1.046 36 I CA -2.184 59.121 61.300 0.009 0.000 1.324 36 I CB 1.151 39.158 38.000 0.011 0.000 1.409 36 I HN -0.124 nan 8.210 nan 0.000 0.494 37 P HA 0.149 nan 4.420 nan 0.000 0.271 37 P C -2.073 175.231 177.300 0.007 0.000 1.218 37 P CA -1.314 61.789 63.100 0.006 0.000 0.780 37 P CB 0.212 31.915 31.700 0.006 0.000 0.901 38 P HA -0.219 nan 4.420 nan 0.000 0.216 38 P C 1.088 178.394 177.300 0.009 0.000 1.153 38 P CA 1.588 64.692 63.100 0.008 0.000 0.858 38 P CB -0.327 31.377 31.700 0.007 0.000 0.789 39 D N -0.369 120.036 120.400 0.008 0.000 2.309 39 D HA -0.202 4.438 4.640 -0.000 0.000 0.212 39 D C 1.322 177.627 176.300 0.009 0.000 0.968 39 D CA 1.013 55.018 54.000 0.009 0.000 0.882 39 D CB -0.564 40.241 40.800 0.008 0.000 0.918 39 D HN 0.318 nan 8.370 nan 0.000 0.503 40 Q N -0.290 119.515 119.800 0.009 0.000 2.360 40 Q HA 0.098 4.438 4.340 -0.000 0.000 0.202 40 Q C 0.242 176.249 176.000 0.011 0.000 0.915 40 Q CA 0.101 55.910 55.803 0.009 0.000 0.943 40 Q CB 0.532 29.275 28.738 0.008 0.000 1.064 40 Q HN 0.434 nan 8.270 nan 0.000 0.511 41 Q N 1.147 120.953 119.800 0.011 0.000 2.290 41 Q HA 0.397 4.737 4.340 -0.000 0.000 0.259 41 Q C -0.707 175.301 176.000 0.014 0.000 0.941 41 Q CA -0.302 55.509 55.803 0.014 0.000 0.912 41 Q CB 1.851 30.596 28.738 0.013 0.000 1.244 41 Q HN 0.001 nan 8.270 nan 0.000 0.441 42 R N 3.532 124.042 120.500 0.016 0.000 2.437 42 R HA 0.472 4.812 4.340 -0.000 0.000 0.310 42 R C -1.439 174.874 176.300 0.022 0.000 0.955 42 R CA -0.430 55.679 56.100 0.015 0.000 0.851 42 R CB 0.783 31.091 30.300 0.014 0.000 1.161 42 R HN 0.594 nan 8.270 nan 0.000 0.446 43 L N 6.010 127.239 121.223 0.011 0.000 2.317 43 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 43 L C -0.390 176.484 176.870 0.008 0.000 1.024 43 L CA -0.827 54.022 54.840 0.013 0.000 0.810 43 L CB 1.810 43.861 42.059 -0.013 0.000 1.240 43 L HN 0.573 nan 8.230 nan 0.000 0.427 44 I N 2.723 123.328 120.570 0.058 0.000 2.545 44 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 44 I C -1.148 175.060 176.117 0.152 0.000 1.040 44 I CA -0.454 60.889 61.300 0.072 0.000 1.068 44 I CB 2.251 40.312 38.000 0.100 0.000 1.251 44 I HN 0.350 nan 8.210 nan 0.000 0.424 45 F N 4.794 124.682 119.950 -0.103 0.000 2.608 45 F HA 0.619 5.146 4.527 -0.000 0.000 0.309 45 F C 0.459 176.223 175.800 -0.060 0.000 1.103 45 F CA -0.356 57.589 58.000 -0.091 0.000 0.954 45 F CB 1.987 40.902 39.000 -0.142 0.000 1.267 45 F HN 0.629 nan 8.300 nan 0.000 0.444 46 A N 3.232 125.644 122.820 -0.680 0.000 2.799 46 A HA 0.116 4.436 4.320 -0.000 0.000 0.287 46 A C 1.702 179.193 177.584 -0.155 0.000 1.484 46 A CA 1.704 53.489 52.037 -0.420 0.000 0.813 46 A CB -2.231 16.594 19.000 -0.292 0.000 1.009 46 A HN 2.754 nan 8.150 nan 0.000 0.545 47 G N -3.672 105.064 108.800 -0.106 0.000 2.184 47 G HA2 0.248 4.208 3.960 -0.000 0.000 0.264 47 G HA3 0.248 4.208 3.960 -0.000 0.000 0.264 47 G C 0.491 175.381 174.900 -0.017 0.000 0.975 47 G CA 1.919 46.994 45.100 -0.041 0.000 0.642 47 G HN 2.515 nan 8.290 nan 0.000 0.536 48 K N 0.522 120.910 120.400 -0.020 0.000 2.206 48 K HA 0.770 5.090 4.320 -0.000 0.000 0.264 48 K C 0.354 176.928 176.600 -0.045 0.000 0.967 48 K CA -0.328 55.953 56.287 -0.010 0.000 0.844 48 K CB 0.588 33.104 32.500 0.026 0.000 1.099 48 K HN 0.555 nan 8.250 nan 0.000 0.441 49 Q N 1.681 121.468 119.800 -0.021 0.000 2.255 49 Q HA 0.186 4.526 4.340 -0.000 0.000 0.280 49 Q C -0.297 175.660 176.000 -0.071 0.000 1.068 49 Q CA -0.030 55.756 55.803 -0.029 0.000 0.911 49 Q CB 0.077 28.817 28.738 0.003 0.000 1.157 49 Q HN 0.574 nan 8.270 nan 0.000 0.380 50 L N 3.154 124.291 121.223 -0.144 0.000 2.331 50 L HA 0.179 4.519 4.340 -0.000 0.000 0.278 50 L C 0.349 177.226 176.870 0.013 0.000 1.106 50 L CA -0.082 54.611 54.840 -0.245 0.000 0.824 50 L CB 0.425 42.278 42.059 -0.342 0.000 1.142 50 L HN 0.523 nan 8.230 nan 0.000 0.443 51 E N 1.822 122.139 120.200 0.194 0.000 2.249 51 E HA 0.044 4.394 4.350 -0.000 0.000 0.280 51 E C -0.090 176.595 176.600 0.142 0.000 1.016 51 E CA -0.701 55.797 56.400 0.163 0.000 0.830 51 E CB 1.431 31.236 29.700 0.175 0.000 1.081 51 E HN 0.485 nan 8.360 nan 0.000 0.395 52 D N 2.750 123.198 120.400 0.080 0.000 2.133 52 D HA -0.159 4.481 4.640 -0.000 0.000 0.192 52 D C 1.756 178.089 176.300 0.055 0.000 1.001 52 D CA 1.537 55.571 54.000 0.057 0.000 0.844 52 D CB -0.207 40.615 40.800 0.036 0.000 0.944 52 D HN 0.697 nan 8.370 nan 0.000 0.447 53 G N -0.357 108.472 108.800 0.048 0.000 2.813 53 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.209 53 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.209 53 G C 0.745 175.657 174.900 0.019 0.000 1.150 53 G CA -0.205 44.911 45.100 0.027 0.000 0.785 53 G HN 0.124 nan 8.290 nan 0.000 0.535 54 R N 0.433 120.958 120.500 0.042 0.000 2.500 54 R HA 0.472 4.812 4.340 -0.000 0.000 0.275 54 R C 0.526 176.838 176.300 0.019 0.000 1.051 54 R CA -0.136 55.958 56.100 -0.011 0.000 1.088 54 R CB 0.871 31.119 30.300 -0.086 0.000 1.063 54 R HN 0.205 nan 8.270 nan 0.000 0.511 55 T N -1.361 113.164 114.554 -0.048 0.000 2.902 55 T HA 0.240 4.590 4.350 -0.000 0.000 0.280 55 T C 1.552 176.267 174.700 0.025 0.000 0.992 55 T CA -0.865 61.227 62.100 -0.013 0.000 1.015 55 T CB 0.721 69.566 68.868 -0.038 0.000 1.044 55 T HN 0.418 nan 8.240 nan 0.000 0.520 56 L N 1.099 122.334 121.223 0.019 0.000 2.017 56 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 56 L C 3.216 180.083 176.870 -0.006 0.000 1.073 56 L CA 1.824 56.668 54.840 0.007 0.000 0.745 56 L CB -0.913 41.109 42.059 -0.061 0.000 0.894 56 L HN 0.950 nan 8.230 nan 0.000 0.432 57 S N -0.894 114.789 115.700 -0.028 0.000 2.368 57 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 57 S C 1.581 176.158 174.600 -0.038 0.000 1.030 57 S CA 1.325 59.509 58.200 -0.027 0.000 0.999 57 S CB -0.563 62.618 63.200 -0.031 0.000 0.844 57 S HN 0.348 nan 8.310 nan 0.000 0.459 58 D N 1.148 121.490 120.400 -0.096 0.000 2.172 58 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 58 D C 1.080 177.243 176.300 -0.229 0.000 0.999 58 D CA 1.382 55.257 54.000 -0.209 0.000 0.856 58 D CB -0.432 40.155 40.800 -0.355 0.000 0.934 58 D HN 0.684 nan 8.370 nan 0.000 0.453 59 Y N 0.226 120.533 120.300 0.012 0.000 2.493 59 Y HA 0.104 4.654 4.550 -0.000 0.000 0.275 59 Y C 0.329 176.291 175.900 0.104 0.000 1.183 59 Y CA -0.464 57.677 58.100 0.068 0.000 1.258 59 Y CB -0.050 38.449 38.460 0.065 0.000 1.108 59 Y HN -0.125 nan 8.280 nan 0.000 0.521 60 N N 0.617 119.406 118.700 0.149 0.000 2.721 60 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 60 N C -0.669 174.915 175.510 0.123 0.000 1.072 60 N CA 0.836 53.964 53.050 0.129 0.000 0.710 60 N CB -1.740 36.842 38.487 0.160 0.000 0.993 60 N HN 0.415 nan 8.380 nan 0.000 0.547 61 I N 1.088 121.622 120.570 -0.059 0.000 2.396 61 I HA 0.029 4.199 4.170 -0.000 0.000 0.289 61 I C 1.055 177.087 176.117 -0.142 0.000 1.056 61 I CA 0.165 61.272 61.300 -0.321 0.000 1.365 61 I CB 0.631 38.274 38.000 -0.594 0.000 1.407 61 I HN 0.046 nan 8.210 nan 0.000 0.509 62 Q N 3.986 123.744 119.800 -0.070 0.000 2.712 62 Q HA 0.404 4.744 4.340 -0.000 0.000 0.267 62 Q C -0.426 175.544 176.000 -0.050 0.000 1.062 62 Q CA -1.302 54.481 55.803 -0.033 0.000 0.888 62 Q CB 0.937 29.687 28.738 0.021 0.000 1.374 62 Q HN 0.220 nan 8.270 nan 0.000 0.498 63 K N 1.280 121.657 120.400 -0.038 0.000 2.504 63 K HA -0.157 4.163 4.320 -0.000 0.000 0.278 63 K C -0.554 176.028 176.600 -0.030 0.000 1.025 63 K CA 0.915 57.171 56.287 -0.051 0.000 1.093 63 K CB -0.242 32.242 32.500 -0.026 0.000 0.873 63 K HN 0.636 nan 8.250 nan 0.000 0.483 64 E N 0.933 121.072 120.200 -0.102 0.000 3.286 64 E HA -0.193 4.157 4.350 -0.000 0.000 0.292 64 E C -0.849 175.839 176.600 0.146 0.000 0.928 64 E CA 1.252 57.648 56.400 -0.007 0.000 0.982 64 E CB -1.375 28.422 29.700 0.161 0.000 1.500 64 E HN 0.651 nan 8.360 nan 0.000 0.441 65 S N -0.329 115.401 115.700 0.049 0.000 2.589 65 S HA 0.410 4.880 4.470 -0.000 0.000 0.265 65 S C 0.261 174.969 174.600 0.180 0.000 1.342 65 S CA 0.193 58.476 58.200 0.139 0.000 1.005 65 S CB 1.313 64.532 63.200 0.031 0.000 0.909 65 S HN 0.199 nan 8.310 nan 0.000 0.555 66 T N 2.681 117.384 114.554 0.247 0.000 2.812 66 T HA 0.486 4.836 4.350 -0.000 0.000 0.282 66 T C -0.401 174.362 174.700 0.105 0.000 0.990 66 T CA -0.518 61.688 62.100 0.177 0.000 0.960 66 T CB 0.399 69.332 68.868 0.108 0.000 0.948 66 T HN 0.326 nan 8.240 nan 0.000 0.438 67 L N 2.915 124.151 121.223 0.023 0.000 2.360 67 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 67 L C 0.111 176.918 176.870 -0.106 0.000 1.057 67 L CA -1.087 53.761 54.840 0.013 0.000 0.803 67 L CB 0.848 42.904 42.059 -0.006 0.000 1.207 67 L HN 0.667 nan 8.230 nan 0.000 0.445 68 H N 1.101 120.232 119.070 0.101 0.000 2.472 68 H HA 0.495 5.051 4.556 -0.000 0.000 0.335 68 H C -0.760 174.590 175.328 0.038 0.000 1.136 68 H CA -0.602 55.481 56.048 0.058 0.000 1.264 68 H CB 2.064 31.849 29.762 0.039 0.000 1.486 68 H HN 0.291 nan 8.280 nan 0.000 0.517 69 L N 3.243 124.567 121.223 0.168 0.000 2.325 69 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 69 L C -1.508 175.404 176.870 0.071 0.000 1.004 69 L CA -0.496 54.398 54.840 0.090 0.000 0.823 69 L CB 1.218 43.316 42.059 0.065 0.000 1.236 69 L HN 0.441 nan 8.230 nan 0.000 0.415 70 V N 5.877 125.820 119.914 0.048 0.000 2.680 70 V HA 0.442 4.562 4.120 -0.000 0.000 0.309 70 V C -0.012 176.093 176.094 0.019 0.000 1.052 70 V CA -0.761 61.555 62.300 0.027 0.000 0.908 70 V CB 2.222 34.056 31.823 0.019 0.000 1.001 70 V HN 0.694 nan 8.190 nan 0.000 0.431 71 L N 4.638 125.868 121.223 0.013 0.000 2.410 71 L HA 0.401 4.741 4.340 -0.000 0.000 0.273 71 L C 0.509 177.383 176.870 0.008 0.000 1.152 71 L CA 0.177 55.023 54.840 0.010 0.000 0.855 71 L CB 0.480 42.543 42.059 0.007 0.000 1.129 71 L HN 0.560 nan 8.230 nan 0.000 0.463 72 R N 4.229 124.734 120.500 0.008 0.000 2.265 72 R HA 0.515 4.855 4.340 -0.000 0.000 0.328 72 R C -0.848 175.456 176.300 0.006 0.000 0.969 72 R CA -0.530 55.575 56.100 0.007 0.000 0.832 72 R CB 0.730 31.035 30.300 0.009 0.000 1.139 72 R HN 0.564 nan 8.270 nan 0.000 0.457 73 L N 3.136 124.361 121.223 0.005 0.000 2.431 73 L HA 0.523 4.863 4.340 -0.000 0.000 0.260 73 L C 0.700 177.572 176.870 0.004 0.000 1.098 73 L CA -1.189 53.654 54.840 0.004 0.000 0.800 73 L CB 0.852 42.912 42.059 0.003 0.000 1.210 73 L HN 0.480 nan 8.230 nan 0.000 0.465 74 R N 0.252 120.755 120.500 0.004 0.000 2.594 74 R HA 0.259 4.599 4.340 -0.000 0.000 0.272 74 R C 0.298 176.600 176.300 0.004 0.000 1.074 74 R CA 0.248 56.351 56.100 0.004 0.000 1.105 74 R CB 0.755 31.057 30.300 0.003 0.000 1.008 74 R HN 0.872 nan 8.270 nan 0.000 0.472 75 G N 0.508 109.311 108.800 0.004 0.000 3.110 75 G HA2 0.430 4.390 3.960 -0.000 0.000 0.207 75 G HA3 0.430 4.390 3.960 -0.000 0.000 0.207 75 G C -0.070 174.832 174.900 0.003 0.000 1.841 75 G CA 0.320 45.423 45.100 0.004 0.000 0.751 75 G HN 0.634 nan 8.290 nan 0.000 0.771 76 G N 0.000 108.802 108.800 0.004 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 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925