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 3ldz_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.233 176.300 -0.112 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.085 0.000 0.000 2 Q N 2.252 121.959 119.800 -0.155 0.000 2.312 2 Q HA 0.874 5.214 4.340 -0.000 0.000 0.263 2 Q C -1.100 174.627 176.000 -0.454 0.000 0.995 2 Q CA -0.917 54.742 55.803 -0.239 0.000 0.853 2 Q CB 2.460 31.091 28.738 -0.179 0.000 1.300 2 Q HN 0.803 nan 8.270 nan 0.000 0.448 3 I N -1.784 118.488 120.570 -0.496 0.000 3.002 3 I HA 0.700 4.870 4.170 -0.000 0.000 0.310 3 I C -1.371 174.366 176.117 -0.632 0.000 1.087 3 I CA -1.449 59.487 61.300 -0.606 0.000 1.017 3 I CB 1.697 39.515 38.000 -0.303 0.000 1.226 3 I HN 0.472 nan 8.210 nan 0.000 0.443 4 F N 2.852 122.784 119.950 -0.029 0.000 2.482 4 F HA 0.655 5.182 4.527 -0.000 0.000 0.331 4 F C -0.248 175.516 175.800 -0.059 0.000 1.115 4 F CA -1.150 56.828 58.000 -0.036 0.000 0.955 4 F CB 1.935 40.917 39.000 -0.031 0.000 1.136 4 F HN 0.098 nan 8.300 nan 0.000 0.452 5 V N 3.757 123.737 119.914 0.110 0.000 2.326 5 V HA 0.308 4.428 4.120 -0.000 0.000 0.281 5 V C -0.056 176.047 176.094 0.014 0.000 1.015 5 V CA -1.121 61.194 62.300 0.024 0.000 0.823 5 V CB 0.982 32.814 31.823 0.015 0.000 1.009 5 V HN 0.625 nan 8.190 nan 0.000 0.436 6 K N 3.104 123.474 120.400 -0.049 0.000 2.205 6 K HA 0.543 4.863 4.320 -0.000 0.000 0.279 6 K C 0.455 177.096 176.600 0.068 0.000 1.027 6 K CA -0.232 56.055 56.287 -0.001 0.000 0.932 6 K CB 1.756 34.245 32.500 -0.020 0.000 1.032 6 K HN 0.825 nan 8.250 nan 0.000 0.466 7 T N -1.261 113.335 114.554 0.070 0.000 2.938 7 T HA 0.311 4.661 4.350 -0.000 0.000 0.285 7 T C 1.441 176.184 174.700 0.071 0.000 1.028 7 T CA -0.913 61.229 62.100 0.069 0.000 1.005 7 T CB 0.558 69.451 68.868 0.043 0.000 1.157 7 T HN 0.423 nan 8.240 nan 0.000 0.550 8 L N 0.576 121.830 121.223 0.051 0.000 2.275 8 L HA 0.023 4.363 4.340 -0.000 0.000 0.215 8 L C 2.885 179.771 176.870 0.027 0.000 1.119 8 L CA 1.405 56.266 54.840 0.035 0.000 0.790 8 L CB -1.024 41.049 42.059 0.023 0.000 0.919 8 L HN 0.979 nan 8.230 nan 0.000 0.443 9 T N -3.876 110.693 114.554 0.026 0.000 3.088 9 T HA 0.215 4.565 4.350 -0.000 0.000 0.259 9 T C 1.584 176.295 174.700 0.018 0.000 1.122 9 T CA 0.537 62.648 62.100 0.018 0.000 1.095 9 T CB 0.354 69.231 68.868 0.015 0.000 0.930 9 T HN 0.474 nan 8.240 nan 0.000 0.508 10 G N 1.351 110.167 108.800 0.026 0.000 2.195 10 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 10 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 10 G C 0.043 174.953 174.900 0.016 0.000 0.984 10 G CA -0.049 45.065 45.100 0.023 0.000 0.633 10 G HN 0.634 nan 8.290 nan 0.000 0.525 11 K N 1.172 121.583 120.400 0.017 0.000 2.401 11 K HA 0.404 4.724 4.320 -0.000 0.000 0.278 11 K C -0.244 176.365 176.600 0.016 0.000 1.018 11 K CA 0.614 56.909 56.287 0.013 0.000 0.981 11 K CB 0.540 33.049 32.500 0.015 0.000 0.933 11 K HN 0.125 nan 8.250 nan 0.000 0.477 12 T N 4.063 118.623 114.554 0.009 0.000 2.874 12 T HA 0.330 4.679 4.350 -0.000 0.000 0.321 12 T C 0.204 174.932 174.700 0.047 0.000 1.075 12 T CA -0.617 61.494 62.100 0.018 0.000 0.966 12 T CB 0.045 68.897 68.868 -0.027 0.000 1.001 12 T HN 0.327 nan 8.240 nan 0.000 0.476 13 I N 3.276 123.883 120.570 0.061 0.000 2.396 13 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 13 I C 0.693 176.876 176.117 0.110 0.000 1.056 13 I CA -0.164 61.175 61.300 0.064 0.000 1.365 13 I CB 0.642 38.667 38.000 0.040 0.000 1.407 13 I HN 0.438 nan 8.210 nan 0.000 0.509 14 T N 7.686 122.311 114.554 0.118 0.000 2.767 14 T HA 0.628 4.978 4.350 -0.000 0.000 0.284 14 T C -0.141 174.587 174.700 0.046 0.000 0.973 14 T CA -0.493 61.696 62.100 0.149 0.000 0.996 14 T CB 0.738 69.747 68.868 0.235 0.000 0.927 14 T HN 0.278 nan 8.240 nan 0.000 0.456 15 L N 2.277 123.491 121.223 -0.015 0.000 2.354 15 L HA 0.644 4.983 4.340 -0.000 0.000 0.269 15 L C -0.071 176.758 176.870 -0.068 0.000 1.005 15 L CA -1.157 53.660 54.840 -0.037 0.000 0.819 15 L CB 2.010 44.043 42.059 -0.043 0.000 1.311 15 L HN 0.443 nan 8.230 nan 0.000 0.423 16 E N 1.914 122.085 120.200 -0.049 0.000 2.092 16 E HA 0.530 4.880 4.350 -0.000 0.000 0.271 16 E C -1.028 175.540 176.600 -0.053 0.000 0.919 16 E CA -0.416 55.952 56.400 -0.053 0.000 0.760 16 E CB 1.267 30.947 29.700 -0.033 0.000 1.106 16 E HN 0.378 nan 8.360 nan 0.000 0.408 17 V N 0.332 120.205 119.914 -0.068 0.000 3.156 17 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 17 V C -0.492 175.566 176.094 -0.060 0.000 1.234 17 V CA -0.938 61.325 62.300 -0.062 0.000 1.065 17 V CB 2.105 33.883 31.823 -0.074 0.000 1.088 17 V HN 0.584 nan 8.190 nan 0.000 0.451 18 E N 0.165 120.333 120.200 -0.053 0.000 2.331 18 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 18 E C -2.434 174.136 176.600 -0.049 0.000 0.895 18 E CA -1.844 54.527 56.400 -0.049 0.000 0.753 18 E CB 2.969 32.647 29.700 -0.037 0.000 1.216 18 E HN 0.511 nan 8.360 nan 0.000 0.434 19 P HA -0.239 nan 4.420 nan 0.000 0.219 19 P C 1.140 178.417 177.300 -0.039 0.000 1.144 19 P CA 1.399 64.469 63.100 -0.050 0.000 0.806 19 P CB 0.157 31.828 31.700 -0.047 0.000 0.771 20 S N -2.527 113.153 115.700 -0.033 0.000 2.453 20 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 20 S C 0.809 175.396 174.600 -0.023 0.000 1.005 20 S CA 0.357 58.541 58.200 -0.028 0.000 0.949 20 S CB -0.879 62.306 63.200 -0.024 0.000 0.774 20 S HN 0.080 nan 8.310 nan 0.000 0.510 21 D N 3.481 123.867 120.400 -0.023 0.000 2.455 21 D HA 0.192 4.832 4.640 -0.000 0.000 0.241 21 D C 0.765 177.062 176.300 -0.005 0.000 1.138 21 D CA 0.563 54.553 54.000 -0.017 0.000 0.877 21 D CB 1.262 42.048 40.800 -0.023 0.000 1.187 21 D HN 0.532 nan 8.370 nan 0.000 0.451 22 T N -0.879 113.676 114.554 0.003 0.000 2.788 22 T HA 0.172 4.522 4.350 -0.000 0.000 0.280 22 T C 1.733 176.450 174.700 0.029 0.000 0.984 22 T CA -0.849 61.263 62.100 0.020 0.000 0.972 22 T CB 0.792 69.670 68.868 0.016 0.000 1.039 22 T HN 0.111 nan 8.240 nan 0.000 0.530 23 I N 0.180 120.782 120.570 0.054 0.000 2.394 23 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 23 I C 2.542 178.673 176.117 0.023 0.000 1.136 23 I CA 1.170 62.497 61.300 0.045 0.000 1.425 23 I CB -1.554 36.491 38.000 0.074 0.000 1.079 23 I HN 0.830 nan 8.210 nan 0.000 0.425 24 E N 0.950 121.164 120.200 0.024 0.000 2.077 24 E HA -0.223 4.126 4.350 -0.000 0.000 0.193 24 E C 1.884 178.489 176.600 0.008 0.000 0.989 24 E CA 1.154 57.562 56.400 0.015 0.000 0.800 24 E CB 0.109 29.817 29.700 0.014 0.000 0.746 24 E HN 0.470 nan 8.360 nan 0.000 0.452 25 N N -0.052 118.651 118.700 0.005 0.000 2.106 25 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 25 N C 1.896 177.403 175.510 -0.005 0.000 1.029 25 N CA 0.986 54.035 53.050 -0.001 0.000 0.848 25 N CB -0.452 38.032 38.487 -0.004 0.000 1.007 25 N HN 0.023 nan 8.380 nan 0.000 0.423 26 V N 1.625 121.535 119.914 -0.006 0.000 2.343 26 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 26 V C 2.171 178.260 176.094 -0.008 0.000 1.051 26 V CA 1.468 63.760 62.300 -0.013 0.000 1.036 26 V CB -0.430 31.381 31.823 -0.020 0.000 0.654 26 V HN 0.300 nan 8.190 nan 0.000 0.451 27 K N 0.310 120.709 120.400 -0.002 0.000 2.057 27 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 27 K C 2.317 178.918 176.600 0.002 0.000 1.049 27 K CA 1.493 57.781 56.287 0.001 0.000 0.931 27 K CB -0.406 32.097 32.500 0.005 0.000 0.714 27 K HN 0.483 nan 8.250 nan 0.000 0.440 28 A N 1.774 124.594 122.820 0.001 0.000 1.930 28 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 28 A C 1.851 179.434 177.584 -0.001 0.000 1.175 28 A CA 1.387 53.424 52.037 0.000 0.000 0.627 28 A CB -0.216 18.784 19.000 0.000 0.000 0.815 28 A HN 0.181 nan 8.150 nan 0.000 0.443 29 K N -0.508 119.890 120.400 -0.004 0.000 2.057 29 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 29 K C 1.746 178.345 176.600 -0.002 0.000 1.050 29 K CA 1.430 57.714 56.287 -0.005 0.000 0.935 29 K CB -0.350 32.143 32.500 -0.011 0.000 0.715 29 K HN 0.513 nan 8.250 nan 0.000 0.439 30 I N 1.317 121.886 120.570 -0.001 0.000 2.286 30 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 30 I C 2.772 178.892 176.117 0.005 0.000 1.115 30 I CA 1.224 62.526 61.300 0.003 0.000 1.392 30 I CB -0.177 37.826 38.000 0.004 0.000 1.065 30 I HN 0.253 nan 8.210 nan 0.000 0.418 31 Q N 0.671 120.473 119.800 0.004 0.000 2.124 31 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 31 Q C 1.571 177.573 176.000 0.004 0.000 0.977 31 Q CA 1.724 57.530 55.803 0.004 0.000 0.850 31 Q CB 0.116 28.857 28.738 0.004 0.000 0.901 31 Q HN 0.475 nan 8.270 nan 0.000 0.429 32 D N 0.269 120.671 120.400 0.003 0.000 2.097 32 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 32 D C 1.599 177.902 176.300 0.004 0.000 0.984 32 D CA 1.171 55.172 54.000 0.002 0.000 0.826 32 D CB -0.036 40.765 40.800 0.001 0.000 0.973 32 D HN 0.194 nan 8.370 nan 0.000 0.460 33 K N -0.084 120.319 120.400 0.005 0.000 2.167 33 K HA -0.023 4.296 4.320 -0.000 0.000 0.203 33 K C 1.375 177.980 176.600 0.008 0.000 1.052 33 K CA 0.788 57.079 56.287 0.007 0.000 0.956 33 K CB 0.374 32.879 32.500 0.009 0.000 0.735 33 K HN 0.021 nan 8.250 nan 0.000 0.451 34 E N -1.642 118.563 120.200 0.008 0.000 2.485 34 E HA 0.090 4.440 4.350 -0.000 0.000 0.213 34 E C 0.995 177.600 176.600 0.008 0.000 0.923 34 E CA 0.630 57.035 56.400 0.009 0.000 1.054 34 E CB 1.501 31.208 29.700 0.011 0.000 1.077 34 E HN 0.369 nan 8.360 nan 0.000 0.509 35 G N 1.980 110.784 108.800 0.007 0.000 2.199 35 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 35 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 35 G C 0.431 175.335 174.900 0.006 0.000 0.982 35 G CA 0.242 45.345 45.100 0.006 0.000 0.632 35 G HN 0.249 nan 8.290 nan 0.000 0.529 36 I N 3.044 123.618 120.570 0.007 0.000 2.664 36 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 36 I C -1.689 174.432 176.117 0.007 0.000 1.154 36 I CA -1.556 59.749 61.300 0.008 0.000 1.402 36 I CB 0.566 38.572 38.000 0.010 0.000 1.395 36 I HN -0.070 nan 8.210 nan 0.000 0.545 37 P HA 0.099 nan 4.420 nan 0.000 0.268 37 P C -2.077 175.227 177.300 0.007 0.000 1.204 37 P CA -1.242 61.862 63.100 0.006 0.000 0.768 37 P CB 0.189 31.893 31.700 0.006 0.000 0.842 38 P HA -0.189 nan 4.420 nan 0.000 0.218 38 P C 1.022 178.327 177.300 0.008 0.000 1.148 38 P CA 1.423 64.527 63.100 0.007 0.000 0.822 38 P CB -0.210 31.494 31.700 0.007 0.000 0.784 39 D N -0.337 120.067 120.400 0.008 0.000 2.310 39 D HA -0.187 4.453 4.640 -0.000 0.000 0.212 39 D C 1.310 177.614 176.300 0.008 0.000 0.965 39 D CA 1.096 55.100 54.000 0.008 0.000 0.879 39 D CB -0.866 39.938 40.800 0.007 0.000 0.921 39 D HN 0.283 nan 8.370 nan 0.000 0.510 40 Q N -0.198 119.607 119.800 0.008 0.000 2.280 40 Q HA 0.081 4.421 4.340 -0.000 0.000 0.201 40 Q C 0.202 176.208 176.000 0.010 0.000 0.890 40 Q CA -0.120 55.688 55.803 0.008 0.000 0.947 40 Q CB 0.428 29.171 28.738 0.008 0.000 1.081 40 Q HN 0.576 nan 8.270 nan 0.000 0.502 41 Q N -0.049 119.757 119.800 0.010 0.000 2.375 41 Q HA 0.601 4.941 4.340 -0.000 0.000 0.271 41 Q C -0.987 175.019 176.000 0.011 0.000 1.074 41 Q CA -0.897 54.913 55.803 0.012 0.000 0.808 41 Q CB 1.966 30.711 28.738 0.012 0.000 1.327 41 Q HN -0.075 nan 8.270 nan 0.000 0.441 42 R N 2.307 122.815 120.500 0.013 0.000 2.532 42 R HA 0.516 4.855 4.340 -0.000 0.000 0.297 42 R C -1.140 175.168 176.300 0.014 0.000 0.984 42 R CA -0.632 55.475 56.100 0.011 0.000 0.884 42 R CB 1.749 32.055 30.300 0.010 0.000 1.182 42 R HN 0.610 nan 8.270 nan 0.000 0.442 43 L N 4.442 125.666 121.223 0.002 0.000 2.317 43 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 43 L C -0.532 176.334 176.870 -0.006 0.000 1.024 43 L CA -0.732 54.110 54.840 0.003 0.000 0.810 43 L CB 1.622 43.670 42.059 -0.018 0.000 1.240 43 L HN 0.457 nan 8.230 nan 0.000 0.427 44 I N 2.490 123.087 120.570 0.045 0.000 2.545 44 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 44 I C -1.213 174.998 176.117 0.157 0.000 1.040 44 I CA -0.326 61.012 61.300 0.064 0.000 1.068 44 I CB 2.327 40.374 38.000 0.078 0.000 1.251 44 I HN 0.303 nan 8.210 nan 0.000 0.424 45 F N 6.165 126.082 119.950 -0.055 0.000 2.553 45 F HA 0.663 5.190 4.527 -0.000 0.000 0.335 45 F C 0.604 176.411 175.800 0.013 0.000 1.148 45 F CA -0.847 57.139 58.000 -0.023 0.000 0.963 45 F CB 1.386 40.340 39.000 -0.078 0.000 1.217 45 F HN 0.677 nan 8.300 nan 0.000 0.441 46 A N 4.106 126.626 122.820 -0.500 0.000 2.640 46 A HA 0.137 4.457 4.320 -0.000 0.000 0.300 46 A C 1.710 179.185 177.584 -0.182 0.000 1.499 46 A CA 1.577 53.373 52.037 -0.401 0.000 0.759 46 A CB -2.009 16.613 19.000 -0.630 0.000 1.048 46 A HN 2.622 nan 8.150 nan 0.000 0.450 47 G N -1.482 107.259 108.800 -0.098 0.000 2.299 47 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 47 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 47 G C 0.248 175.128 174.900 -0.033 0.000 1.027 47 G CA 1.174 46.237 45.100 -0.061 0.000 0.619 47 G HN 1.672 nan 8.290 nan 0.000 0.513 48 K N 1.537 121.922 120.400 -0.024 0.000 2.276 48 K HA 0.481 4.801 4.320 -0.000 0.000 0.285 48 K C 0.567 177.141 176.600 -0.044 0.000 1.062 48 K CA -0.383 55.901 56.287 -0.004 0.000 0.918 48 K CB 0.482 33.010 32.500 0.047 0.000 1.055 48 K HN 0.373 nan 8.250 nan 0.000 0.477 49 Q N 4.793 124.571 119.800 -0.036 0.000 2.313 49 Q HA 0.125 4.465 4.340 -0.000 0.000 0.266 49 Q C -0.957 174.967 176.000 -0.126 0.000 0.989 49 Q CA -0.292 55.479 55.803 -0.054 0.000 0.890 49 Q CB 0.570 29.300 28.738 -0.014 0.000 1.200 49 Q HN 0.570 nan 8.270 nan 0.000 0.396 50 L N 3.551 124.654 121.223 -0.201 0.000 2.307 50 L HA 0.411 4.750 4.340 -0.000 0.000 0.282 50 L C -0.297 176.557 176.870 -0.028 0.000 1.051 50 L CA -0.599 54.047 54.840 -0.322 0.000 0.804 50 L CB 1.291 43.044 42.059 -0.510 0.000 1.197 50 L HN 0.626 nan 8.230 nan 0.000 0.431 51 E N 1.465 121.752 120.200 0.146 0.000 2.216 51 E HA 0.088 4.438 4.350 -0.000 0.000 0.279 51 E C 0.014 176.690 176.600 0.126 0.000 0.997 51 E CA -0.607 55.872 56.400 0.132 0.000 0.817 51 E CB 1.502 31.289 29.700 0.145 0.000 1.096 51 E HN 0.481 nan 8.360 nan 0.000 0.393 52 D N 3.090 123.533 120.400 0.072 0.000 2.191 52 D HA -0.229 4.411 4.640 -0.000 0.000 0.190 52 D C 1.801 178.134 176.300 0.055 0.000 1.007 52 D CA 1.835 55.867 54.000 0.054 0.000 0.865 52 D CB -0.137 40.684 40.800 0.034 0.000 0.929 52 D HN 0.730 nan 8.370 nan 0.000 0.447 53 G N 0.774 109.605 108.800 0.052 0.000 2.421 53 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 53 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 53 G C 0.996 175.913 174.900 0.028 0.000 1.171 53 G CA 0.231 45.350 45.100 0.033 0.000 0.775 53 G HN 0.202 nan 8.290 nan 0.000 0.543 54 R N 0.273 120.802 120.500 0.048 0.000 2.774 54 R HA 0.446 4.785 4.340 -0.000 0.000 0.269 54 R C 0.921 177.242 176.300 0.035 0.000 1.068 54 R CA 0.534 56.630 56.100 -0.006 0.000 1.180 54 R CB 0.426 30.657 30.300 -0.116 0.000 1.077 54 R HN 0.334 nan 8.270 nan 0.000 0.513 55 T N -1.654 112.878 114.554 -0.035 0.000 2.910 55 T HA 0.241 4.590 4.350 -0.000 0.000 0.279 55 T C 0.973 175.699 174.700 0.043 0.000 0.989 55 T CA -0.877 61.222 62.100 -0.001 0.000 0.968 55 T CB 0.649 69.496 68.868 -0.034 0.000 1.135 55 T HN 0.223 nan 8.240 nan 0.000 0.562 56 L N 1.321 122.562 121.223 0.031 0.000 2.056 56 L HA -0.008 4.331 4.340 -0.000 0.000 0.207 56 L C 3.090 179.954 176.870 -0.010 0.000 1.078 56 L CA 2.399 57.253 54.840 0.023 0.000 0.749 56 L CB -1.172 40.858 42.059 -0.048 0.000 0.901 56 L HN 0.978 nan 8.230 nan 0.000 0.433 57 S N -1.585 114.089 115.700 -0.044 0.000 2.399 57 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 57 S C 1.680 176.236 174.600 -0.073 0.000 1.022 57 S CA 1.156 59.324 58.200 -0.054 0.000 0.983 57 S CB -0.638 62.532 63.200 -0.051 0.000 0.803 57 S HN 0.387 nan 8.310 nan 0.000 0.480 58 D N 0.967 121.282 120.400 -0.141 0.000 2.182 58 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 58 D C 0.880 177.000 176.300 -0.299 0.000 0.986 58 D CA 1.199 55.033 54.000 -0.276 0.000 0.847 58 D CB -0.360 40.158 40.800 -0.471 0.000 0.942 58 D HN 0.632 nan 8.370 nan 0.000 0.467 59 Y N -0.390 119.896 120.300 -0.023 0.000 2.468 59 Y HA 0.172 4.722 4.550 -0.000 0.000 0.268 59 Y C 0.153 176.053 175.900 0.000 0.000 1.177 59 Y CA -0.328 57.778 58.100 0.009 0.000 1.265 59 Y CB -0.513 37.947 38.460 0.001 0.000 1.103 59 Y HN -0.171 nan 8.280 nan 0.000 0.522 60 N N 0.116 118.857 118.700 0.067 0.000 2.735 60 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 60 N C -1.024 174.443 175.510 -0.071 0.000 1.083 60 N CA 0.515 53.587 53.050 0.036 0.000 0.703 60 N CB -1.693 36.858 38.487 0.107 0.000 1.005 60 N HN 0.302 nan 8.380 nan 0.000 0.550 61 I N 0.928 121.350 120.570 -0.247 0.000 2.347 61 I HA 0.022 4.192 4.170 -0.000 0.000 0.294 61 I C 0.880 176.864 176.117 -0.221 0.000 1.090 61 I CA -0.133 60.886 61.300 -0.467 0.000 1.314 61 I CB 0.391 38.037 38.000 -0.591 0.000 1.423 61 I HN 0.111 nan 8.210 nan 0.000 0.503 62 Q N 5.388 125.101 119.800 -0.145 0.000 2.162 62 Q HA 0.344 4.684 4.340 -0.000 0.000 0.197 62 Q C -0.078 175.865 176.000 -0.096 0.000 1.013 62 Q CA -0.865 54.893 55.803 -0.075 0.000 1.040 62 Q CB 0.671 29.403 28.738 -0.010 0.000 1.114 62 Q HN 0.395 nan 8.270 nan 0.000 0.547 63 K N 0.724 121.080 120.400 -0.073 0.000 2.401 63 K HA -0.023 4.296 4.320 -0.000 0.000 0.278 63 K C -0.404 176.143 176.600 -0.088 0.000 1.018 63 K CA 0.516 56.745 56.287 -0.097 0.000 0.981 63 K CB 0.190 32.653 32.500 -0.062 0.000 0.933 63 K HN 0.530 nan 8.250 nan 0.000 0.477 64 E N 0.219 120.296 120.200 -0.205 0.000 3.628 64 E HA -0.183 4.167 4.350 -0.000 0.000 0.309 64 E C -0.895 175.685 176.600 -0.034 0.000 0.839 64 E CA 0.335 56.617 56.400 -0.198 0.000 1.123 64 E CB -1.256 28.525 29.700 0.136 0.000 1.568 64 E HN 0.486 nan 8.360 nan 0.000 0.440 65 S N 0.913 116.565 115.700 -0.080 0.000 2.549 65 S HA 0.204 4.674 4.470 -0.000 0.000 0.279 65 S C 0.252 174.923 174.600 0.118 0.000 1.321 65 S CA 0.043 58.293 58.200 0.082 0.000 1.054 65 S CB 1.072 64.263 63.200 -0.016 0.000 0.899 65 S HN 0.154 nan 8.310 nan 0.000 0.497 66 T N 4.490 119.200 114.554 0.259 0.000 2.799 66 T HA 0.506 4.856 4.350 -0.000 0.000 0.286 66 T C -0.468 174.315 174.700 0.138 0.000 0.973 66 T CA -0.415 61.787 62.100 0.169 0.000 1.035 66 T CB 0.427 69.361 68.868 0.108 0.000 0.932 66 T HN 0.224 nan 8.240 nan 0.000 0.469 67 L N 2.839 124.059 121.223 -0.004 0.000 2.333 67 L HA 0.495 4.835 4.340 -0.000 0.000 0.269 67 L C -0.395 176.341 176.870 -0.223 0.000 1.010 67 L CA -0.667 54.175 54.840 0.002 0.000 0.818 67 L CB 1.697 43.769 42.059 0.022 0.000 1.306 67 L HN 0.684 nan 8.230 nan 0.000 0.430 68 H N 1.761 120.875 119.070 0.073 0.000 2.481 68 H HA 0.570 5.126 4.556 -0.000 0.000 0.333 68 H C -1.006 174.337 175.328 0.026 0.000 1.066 68 H CA -0.581 55.492 56.048 0.041 0.000 1.209 68 H CB 1.728 31.503 29.762 0.022 0.000 1.445 68 H HN 0.290 nan 8.280 nan 0.000 0.488 69 L N 4.442 125.737 121.223 0.120 0.000 2.275 69 L HA 0.421 4.761 4.340 -0.000 0.000 0.288 69 L C -1.126 175.786 176.870 0.070 0.000 1.046 69 L CA -0.480 54.403 54.840 0.072 0.000 0.805 69 L CB 0.963 43.048 42.059 0.044 0.000 1.193 69 L HN 0.457 nan 8.230 nan 0.000 0.426 70 V N 6.906 126.849 119.914 0.049 0.000 2.378 70 V HA 0.427 4.546 4.120 -0.000 0.000 0.288 70 V C -0.170 175.938 176.094 0.023 0.000 1.016 70 V CA -0.519 61.801 62.300 0.033 0.000 0.840 70 V CB 1.525 33.363 31.823 0.025 0.000 0.994 70 V HN 0.576 nan 8.190 nan 0.000 0.431 71 L N 5.938 127.173 121.223 0.020 0.000 2.296 71 L HA 0.609 4.949 4.340 -0.000 0.000 0.286 71 L C 0.351 177.227 176.870 0.011 0.000 1.023 71 L CA -0.636 54.213 54.840 0.016 0.000 0.812 71 L CB 1.448 43.517 42.059 0.017 0.000 1.223 71 L HN 0.531 nan 8.230 nan 0.000 0.421 72 R N 3.900 124.406 120.500 0.010 0.000 2.390 72 R HA 0.598 4.938 4.340 -0.000 0.000 0.291 72 R C -0.735 175.569 176.300 0.007 0.000 1.070 72 R CA -0.451 55.654 56.100 0.007 0.000 1.014 72 R CB 0.801 31.105 30.300 0.007 0.000 1.007 72 R HN 0.468 nan 8.270 nan 0.000 0.466 73 L N 0.000 121.226 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502