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 3pyv_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKLSEVRKQL EEARKLSPVE LEKLVREKKR ELMELRFQAS IGQLSQNHKI DATA SEQUENCE RDLKRQIARL LT 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 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 1.699 122.096 120.400 -0.007 0.000 2.127 2 K HA -0.155 4.165 4.320 0.000 0.000 0.212 2 K C 1.792 178.393 176.600 0.001 0.000 1.050 2 K CA 2.258 58.544 56.287 -0.002 0.000 0.929 2 K CB -0.936 31.563 32.500 -0.001 0.000 0.715 2 K HN 0.462 nan 8.250 nan 0.000 0.457 3 L N 0.446 121.669 121.223 -0.000 0.000 1.925 3 L HA -0.377 3.963 4.340 0.000 0.000 0.232 3 L C 1.998 178.869 176.870 0.001 0.000 1.089 3 L CA 2.049 56.889 54.840 0.001 0.000 0.806 3 L CB -0.700 41.359 42.059 -0.000 0.000 0.899 3 L HN 0.231 nan 8.230 nan 0.000 0.435 4 S N -0.376 115.324 115.700 -0.000 0.000 2.425 4 S HA -0.384 4.086 4.470 0.000 0.000 0.256 4 S C 1.511 176.112 174.600 0.001 0.000 1.101 4 S CA 2.268 60.468 58.200 0.000 0.000 1.188 4 S CB -1.005 62.194 63.200 -0.001 0.000 1.085 4 S HN 0.625 nan 8.310 nan 0.000 0.439 5 E N 0.838 121.039 120.200 0.001 0.000 2.021 5 E HA -0.156 4.194 4.350 0.000 0.000 0.200 5 E C 2.096 178.697 176.600 0.002 0.000 1.015 5 E CA 1.633 58.034 56.400 0.002 0.000 0.824 5 E CB -0.728 28.973 29.700 0.002 0.000 0.762 5 E HN 0.368 nan 8.360 nan 0.000 0.454 6 V N 1.600 121.516 119.914 0.003 0.000 2.223 6 V HA -0.298 3.822 4.120 0.000 0.000 0.244 6 V C 2.625 178.721 176.094 0.003 0.000 1.045 6 V CA 2.254 64.557 62.300 0.004 0.000 1.000 6 V CB -0.758 31.069 31.823 0.006 0.000 0.635 6 V HN 0.257 nan 8.190 nan 0.000 0.445 7 R N 1.258 121.760 120.500 0.003 0.000 2.096 7 R HA -0.241 4.099 4.340 0.000 0.000 0.240 7 R C 2.192 178.493 176.300 0.002 0.000 1.139 7 R CA 2.444 58.546 56.100 0.003 0.000 0.952 7 R CB -0.843 29.459 30.300 0.003 0.000 0.854 7 R HN 0.500 nan 8.270 nan 0.000 0.436 8 K N 0.176 120.577 120.400 0.002 0.000 2.000 8 K HA -0.292 4.028 4.320 0.000 0.000 0.218 8 K C 2.175 178.776 176.600 0.002 0.000 1.053 8 K CA 2.306 58.593 56.287 0.001 0.000 0.946 8 K CB -0.354 32.147 32.500 0.001 0.000 0.723 8 K HN 0.488 nan 8.250 nan 0.000 0.446 9 Q N 0.293 120.094 119.800 0.002 0.000 2.443 9 Q HA -0.145 4.195 4.340 0.000 0.000 0.213 9 Q C 1.740 177.741 176.000 0.002 0.000 0.982 9 Q CA 0.870 56.674 55.803 0.002 0.000 0.894 9 Q CB 0.079 28.818 28.738 0.002 0.000 0.947 9 Q HN 0.431 nan 8.270 nan 0.000 0.480 10 L N -0.821 120.403 121.223 0.002 0.000 2.298 10 L HA -0.002 4.338 4.340 0.000 0.000 0.209 10 L C 1.687 178.558 176.870 0.002 0.000 1.084 10 L CA 0.389 55.230 54.840 0.002 0.000 0.816 10 L CB 0.005 42.066 42.059 0.003 0.000 0.967 10 L HN 0.083 nan 8.230 nan 0.000 0.460 11 E N 0.455 120.656 120.200 0.002 0.000 2.204 11 E HA -0.238 4.112 4.350 0.000 0.000 0.194 11 E C 1.840 178.441 176.600 0.001 0.000 0.989 11 E CA 0.658 57.059 56.400 0.001 0.000 0.824 11 E CB -0.041 29.660 29.700 0.001 0.000 0.756 11 E HN 0.357 nan 8.360 nan 0.000 0.477 12 E N 0.858 121.059 120.200 0.001 0.000 2.273 12 E HA -0.163 4.187 4.350 0.000 0.000 0.198 12 E C 0.183 176.784 176.600 0.001 0.000 1.002 12 E CA 0.629 57.030 56.400 0.001 0.000 0.828 12 E CB -0.061 29.640 29.700 0.001 0.000 0.747 12 E HN 0.192 nan 8.360 nan 0.000 0.491 13 A N 1.214 124.035 122.820 0.001 0.000 2.899 13 A HA 0.121 4.441 4.320 0.000 0.000 0.287 13 A C 0.450 178.034 177.584 0.001 0.000 1.715 13 A CA 0.075 52.112 52.037 0.001 0.000 1.393 13 A CB -0.256 18.745 19.000 0.001 0.000 1.070 13 A HN 0.278 nan 8.150 nan 0.000 0.587 14 R N 0.360 120.860 120.500 0.000 0.000 2.468 14 R HA 0.046 4.386 4.340 0.000 0.000 0.352 14 R C 1.029 177.329 176.300 0.000 0.000 0.858 14 R CA -0.342 55.758 56.100 0.000 0.000 1.108 14 R CB 0.282 30.583 30.300 0.000 0.000 1.741 14 R HN 0.499 nan 8.270 nan 0.000 0.504 15 K N 0.745 121.145 120.400 0.000 0.000 1.965 15 K HA -0.049 4.271 4.320 0.000 0.000 0.218 15 K C 0.890 177.490 176.600 -0.000 0.000 1.048 15 K CA 1.122 57.409 56.287 -0.000 0.000 0.960 15 K CB -0.151 32.349 32.500 -0.000 0.000 0.732 15 K HN -0.017 nan 8.250 nan 0.000 0.444 16 L N 0.215 121.437 121.223 -0.000 0.000 2.331 16 L HA 0.248 4.588 4.340 0.000 0.000 0.275 16 L C 1.112 177.982 176.870 -0.000 0.000 1.022 16 L CA 0.175 55.015 54.840 -0.000 0.000 0.812 16 L CB 1.440 43.498 42.059 -0.001 0.000 1.257 16 L HN 0.286 nan 8.230 nan 0.000 0.435 17 S N 1.537 117.237 115.700 0.000 0.000 3.792 17 S HA 0.230 4.700 4.470 0.000 0.000 0.229 17 S C -1.626 172.974 174.600 0.000 0.000 1.118 17 S CA 0.195 58.395 58.200 0.000 0.000 0.877 17 S CB -0.240 62.960 63.200 0.000 0.000 1.077 17 S HN 0.434 nan 8.310 nan 0.000 0.546 18 P HA 0.026 nan 4.420 nan 0.000 0.216 18 P C 1.522 178.822 177.300 0.000 0.000 1.153 18 P CA 1.231 64.331 63.100 0.001 0.000 0.844 18 P CB -0.218 31.483 31.700 0.001 0.000 0.787 19 V N 0.302 120.217 119.914 0.000 0.000 2.453 19 V HA -0.255 3.865 4.120 0.000 0.000 0.252 19 V C 2.120 178.214 176.094 -0.000 0.000 1.068 19 V CA 1.870 64.170 62.300 -0.000 0.000 1.070 19 V CB -1.353 30.469 31.823 -0.001 0.000 0.664 19 V HN 0.212 nan 8.190 nan 0.000 0.461 20 E N -0.009 120.190 120.200 -0.000 0.000 2.216 20 E HA 0.003 4.353 4.350 0.000 0.000 0.192 20 E C 2.161 178.761 176.600 0.000 0.000 0.973 20 E CA 0.808 57.208 56.400 -0.000 0.000 0.851 20 E CB -0.091 29.609 29.700 -0.000 0.000 0.804 20 E HN 0.596 nan 8.360 nan 0.000 0.477 21 L N 1.924 123.147 121.223 0.001 0.000 2.010 21 L HA -0.316 4.024 4.340 0.000 0.000 0.219 21 L C 2.074 178.945 176.870 0.001 0.000 1.077 21 L CA 1.992 56.833 54.840 0.001 0.000 0.773 21 L CB -0.161 41.899 42.059 0.002 0.000 0.892 21 L HN 0.059 nan 8.230 nan 0.000 0.436 22 E N -0.106 120.095 120.200 0.001 0.000 2.006 22 E HA -0.232 4.118 4.350 0.000 0.000 0.192 22 E C 2.178 178.778 176.600 -0.000 0.000 0.993 22 E CA 1.528 57.928 56.400 0.000 0.000 0.808 22 E CB -0.233 29.467 29.700 0.000 0.000 0.764 22 E HN 0.509 nan 8.360 nan 0.000 0.449 23 K N 0.933 121.333 120.400 -0.001 0.000 2.077 23 K HA -0.213 4.107 4.320 0.000 0.000 0.213 23 K C 2.315 178.914 176.600 -0.002 0.000 1.051 23 K CA 1.223 57.509 56.287 -0.002 0.000 0.929 23 K CB -0.358 32.140 32.500 -0.002 0.000 0.715 23 K HN 0.142 nan 8.250 nan 0.000 0.451 24 L N 0.866 122.088 121.223 -0.001 0.000 1.994 24 L HA -0.222 4.118 4.340 0.000 0.000 0.208 24 L C 2.290 179.160 176.870 -0.000 0.000 1.071 24 L CA 1.272 56.111 54.840 -0.001 0.000 0.745 24 L CB -0.312 41.748 42.059 0.001 0.000 0.892 24 L HN 0.025 nan 8.230 nan 0.000 0.431 25 V N 0.310 120.224 119.914 0.001 0.000 2.250 25 V HA -0.400 3.720 4.120 0.000 0.000 0.250 25 V C 2.644 178.738 176.094 0.000 0.000 1.060 25 V CA 2.397 64.698 62.300 0.002 0.000 1.030 25 V CB -0.683 31.141 31.823 0.003 0.000 0.643 25 V HN 0.496 nan 8.190 nan 0.000 0.445 26 R N -0.223 120.276 120.500 -0.001 0.000 2.112 26 R HA -0.233 4.107 4.340 0.000 0.000 0.242 26 R C 2.289 178.586 176.300 -0.006 0.000 1.137 26 R CA 2.192 58.290 56.100 -0.004 0.000 0.944 26 R CB -0.452 29.846 30.300 -0.005 0.000 0.857 26 R HN 0.649 nan 8.270 nan 0.000 0.435 27 E N 0.267 120.463 120.200 -0.006 0.000 2.077 27 E HA -0.169 4.181 4.350 0.000 0.000 0.193 27 E C 1.935 178.531 176.600 -0.007 0.000 0.989 27 E CA 0.773 57.168 56.400 -0.009 0.000 0.800 27 E CB 0.041 29.737 29.700 -0.007 0.000 0.746 27 E HN 0.121 nan 8.360 nan 0.000 0.452 28 K N 1.095 121.494 120.400 -0.002 0.000 2.103 28 K HA -0.119 4.201 4.320 0.000 0.000 0.207 28 K C 1.896 178.497 176.600 0.002 0.000 1.048 28 K CA 1.060 57.347 56.287 0.001 0.000 0.930 28 K CB -0.063 32.440 32.500 0.004 0.000 0.716 28 K HN 0.097 nan 8.250 nan 0.000 0.444 29 K N 0.203 120.603 120.400 0.001 0.000 2.076 29 K HA -0.063 4.257 4.320 0.000 0.000 0.204 29 K C 2.127 178.725 176.600 -0.003 0.000 1.051 29 K CA 0.365 56.654 56.287 0.004 0.000 0.949 29 K CB -0.189 32.314 32.500 0.005 0.000 0.726 29 K HN 0.095 nan 8.250 nan 0.000 0.443 30 R N 1.945 122.437 120.500 -0.014 0.000 2.139 30 R HA -0.183 4.157 4.340 0.000 0.000 0.243 30 R C 1.675 177.955 176.300 -0.033 0.000 1.145 30 R CA 1.563 57.643 56.100 -0.033 0.000 0.976 30 R CB 0.023 30.300 30.300 -0.038 0.000 0.866 30 R HN 0.328 nan 8.270 nan 0.000 0.449 31 E N 0.368 120.558 120.200 -0.017 0.000 2.072 31 E HA -0.165 4.185 4.350 0.000 0.000 0.190 31 E C 2.126 178.727 176.600 0.001 0.000 0.982 31 E CA 0.819 57.212 56.400 -0.012 0.000 0.803 31 E CB -0.102 29.595 29.700 -0.005 0.000 0.755 31 E HN 0.318 nan 8.360 nan 0.000 0.453 32 L N 0.873 122.102 121.223 0.010 0.000 2.012 32 L HA -0.221 4.119 4.340 0.000 0.000 0.210 32 L C 2.584 179.485 176.870 0.051 0.000 1.073 32 L CA 1.265 56.121 54.840 0.027 0.000 0.748 32 L CB -0.238 41.837 42.059 0.027 0.000 0.891 32 L HN 0.326 nan 8.230 nan 0.000 0.431 33 M N -0.359 119.269 119.600 0.046 0.000 2.067 33 M HA -0.290 4.190 4.480 0.000 0.000 0.260 33 M C 2.044 178.385 176.300 0.068 0.000 1.069 33 M CA 2.148 57.502 55.300 0.090 0.000 1.117 33 M CB -0.260 32.353 32.600 0.021 0.000 1.334 33 M HN 0.208 nan 8.290 nan 0.000 0.407 34 E N 0.425 120.594 120.200 -0.051 0.000 2.171 34 E HA -0.220 4.130 4.350 0.000 0.000 0.197 34 E C 1.863 178.493 176.600 0.049 0.000 0.997 34 E CA 1.383 57.738 56.400 -0.076 0.000 0.810 34 E CB -0.348 29.310 29.700 -0.070 0.000 0.738 34 E HN 0.600 nan 8.360 nan 0.000 0.467 35 L N -0.131 121.129 121.223 0.061 0.000 2.209 35 L HA 0.019 4.359 4.340 0.000 0.000 0.207 35 L C 2.156 179.077 176.870 0.084 0.000 1.094 35 L CA 1.027 55.900 54.840 0.055 0.000 0.790 35 L CB -0.072 42.003 42.059 0.027 0.000 0.932 35 L HN 0.181 nan 8.230 nan 0.000 0.447 36 R N -2.627 117.952 120.500 0.132 0.000 2.300 36 R HA 0.022 4.362 4.340 0.000 0.000 0.199 36 R C 1.700 178.080 176.300 0.134 0.000 0.920 36 R CA 0.312 56.476 56.100 0.107 0.000 1.046 36 R CB -0.434 29.914 30.300 0.080 0.000 0.984 36 R HN 0.032 nan 8.270 nan 0.000 0.493 37 F N 2.165 122.109 119.950 -0.010 0.000 2.128 37 F HA 0.023 4.550 4.527 -0.000 0.000 0.295 37 F C 2.413 178.207 175.800 -0.011 0.000 1.100 37 F CA 1.371 59.366 58.000 -0.009 0.000 1.260 37 F CB -0.328 38.667 39.000 -0.008 0.000 1.009 37 F HN -0.016 nan 8.300 nan 0.000 0.476 38 Q N -0.381 119.534 119.800 0.191 0.000 2.234 38 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 38 Q C 2.346 178.372 176.000 0.045 0.000 0.980 38 Q CA 1.235 57.093 55.803 0.090 0.000 0.869 38 Q CB -0.395 28.377 28.738 0.057 0.000 0.912 38 Q HN 0.443 nan 8.270 nan 0.000 0.436 39 A N 0.865 123.709 122.820 0.040 0.000 1.897 39 A HA -0.156 4.164 4.320 0.000 0.000 0.215 39 A C 2.278 179.853 177.584 -0.015 0.000 1.181 39 A CA 1.583 53.623 52.037 0.006 0.000 0.620 39 A CB -0.430 18.574 19.000 0.007 0.000 0.821 39 A HN 0.442 nan 8.150 nan 0.000 0.443 40 S N 0.902 116.579 115.700 -0.038 0.000 2.377 40 S HA -0.110 4.360 4.470 0.000 0.000 0.223 40 S C 1.907 176.476 174.600 -0.052 0.000 1.030 40 S CA 1.042 59.200 58.200 -0.070 0.000 0.970 40 S CB -0.978 62.135 63.200 -0.145 0.000 0.830 40 S HN 0.850 nan 8.310 nan 0.000 0.473 41 I N -0.470 120.079 120.570 -0.035 0.000 3.010 41 I HA 0.191 4.361 4.170 0.000 0.000 0.271 41 I C 1.918 178.029 176.117 -0.009 0.000 1.293 41 I CA 0.936 62.227 61.300 -0.016 0.000 1.452 41 I CB -1.449 36.557 38.000 0.009 0.000 1.082 41 I HN 0.499 nan 8.210 nan 0.000 0.484 42 G N 1.711 110.505 108.800 -0.010 0.000 4.754 42 G HA2 -0.396 3.564 3.960 0.000 0.000 0.222 42 G HA3 -0.396 3.564 3.960 0.000 0.000 0.222 42 G C 0.663 175.561 174.900 -0.003 0.000 1.377 42 G CA 0.446 45.541 45.100 -0.008 0.000 0.942 42 G HN 0.585 nan 8.290 nan 0.000 0.671 43 Q N 0.658 120.458 119.800 -0.000 0.000 2.216 43 Q HA 0.494 4.834 4.340 0.000 0.000 0.175 43 Q C 0.595 176.598 176.000 0.005 0.000 0.816 43 Q CA 0.486 56.291 55.803 0.002 0.000 1.016 43 Q CB -0.369 28.371 28.738 0.003 0.000 1.400 43 Q HN 0.614 nan 8.270 nan 0.000 0.373 44 L N -0.904 120.321 121.223 0.003 0.000 3.814 44 L HA 0.092 4.432 4.340 0.000 0.000 0.397 44 L C -0.923 175.946 176.870 -0.002 0.000 1.269 44 L CA -0.109 54.734 54.840 0.004 0.000 1.213 44 L CB 0.831 42.899 42.059 0.016 0.000 1.369 44 L HN 0.036 nan 8.230 nan 0.000 0.581 45 S N -0.096 115.597 115.700 -0.011 0.000 2.541 45 S HA 0.610 5.080 4.470 0.000 0.000 0.271 45 S C -1.091 173.484 174.600 -0.041 0.000 1.133 45 S CA -0.301 57.882 58.200 -0.027 0.000 0.876 45 S CB 1.649 64.836 63.200 -0.022 0.000 1.105 45 S HN 0.177 nan 8.310 nan 0.000 0.470 46 Q N 2.814 122.568 119.800 -0.077 0.000 2.318 46 Q HA 0.384 4.724 4.340 0.000 0.000 0.371 46 Q C 0.143 176.036 176.000 -0.178 0.000 0.896 46 Q CA -0.320 55.425 55.803 -0.097 0.000 1.134 46 Q CB 0.087 28.768 28.738 -0.094 0.000 1.329 46 Q HN 0.761 nan 8.270 nan 0.000 0.413 47 N N 1.046 119.673 118.700 -0.122 0.000 2.468 47 N HA -0.278 4.462 4.740 0.000 0.000 0.201 47 N C 1.080 176.515 175.510 -0.124 0.000 0.643 47 N CA 2.079 55.078 53.050 -0.085 0.000 1.579 47 N CB -1.367 37.114 38.487 -0.010 0.000 1.556 47 N HN 0.692 nan 8.380 nan 0.000 0.384 48 H N 1.258 120.333 119.070 0.007 0.000 2.492 48 H HA -0.072 4.484 4.556 0.000 0.000 0.296 48 H C 1.311 176.644 175.328 0.008 0.000 1.095 48 H CA 1.847 57.899 56.048 0.007 0.000 1.281 48 H CB -0.138 29.627 29.762 0.006 0.000 1.374 48 H HN 0.338 nan 8.280 nan 0.000 0.545 49 K N 0.795 120.978 120.400 -0.361 0.000 2.127 49 K HA -0.148 4.172 4.320 0.000 0.000 0.212 49 K C 2.267 178.861 176.600 -0.011 0.000 1.050 49 K CA 1.512 57.725 56.287 -0.123 0.000 0.929 49 K CB -0.196 32.211 32.500 -0.156 0.000 0.715 49 K HN 0.320 nan 8.250 nan 0.000 0.457 50 I N 0.448 121.008 120.570 -0.017 0.000 2.072 50 I HA -0.258 3.912 4.170 0.000 0.000 0.235 50 I C 2.424 178.562 176.117 0.035 0.000 1.058 50 I CA 1.411 62.718 61.300 0.012 0.000 1.320 50 I CB -1.070 36.935 38.000 0.009 0.000 1.047 50 I HN 0.266 nan 8.210 nan 0.000 0.397 51 R N 1.064 121.595 120.500 0.051 0.000 2.136 51 R HA -0.268 4.072 4.340 0.000 0.000 0.242 51 R C 1.927 178.259 176.300 0.053 0.000 1.131 51 R CA 2.688 58.820 56.100 0.053 0.000 0.937 51 R CB -0.399 29.942 30.300 0.068 0.000 0.863 51 R HN 0.341 nan 8.270 nan 0.000 0.435 52 D N 0.560 121.007 120.400 0.079 0.000 2.149 52 D HA -0.212 4.428 4.640 0.000 0.000 0.194 52 D C 2.004 178.332 176.300 0.046 0.000 1.001 52 D CA 1.316 55.358 54.000 0.070 0.000 0.849 52 D CB -0.304 40.563 40.800 0.112 0.000 0.939 52 D HN 0.313 nan 8.370 nan 0.000 0.449 53 L N 0.481 121.729 121.223 0.042 0.000 1.976 53 L HA -0.201 4.139 4.340 0.000 0.000 0.209 53 L C 2.403 179.288 176.870 0.024 0.000 1.071 53 L CA 1.397 56.254 54.840 0.028 0.000 0.746 53 L CB -0.176 41.897 42.059 0.023 0.000 0.890 53 L HN 0.005 nan 8.230 nan 0.000 0.432 54 K N -0.411 120.004 120.400 0.025 0.000 2.089 54 K HA -0.250 4.070 4.320 0.000 0.000 0.210 54 K C 2.095 178.706 176.600 0.018 0.000 1.048 54 K CA 1.733 58.033 56.287 0.021 0.000 0.926 54 K CB -0.186 32.327 32.500 0.022 0.000 0.714 54 K HN 0.354 nan 8.250 nan 0.000 0.448 55 R N 0.528 121.041 120.500 0.020 0.000 2.153 55 R HA -0.039 4.301 4.340 0.000 0.000 0.218 55 R C 2.350 178.659 176.300 0.014 0.000 1.072 55 R CA 0.589 56.699 56.100 0.017 0.000 0.990 55 R CB -0.075 30.235 30.300 0.017 0.000 0.889 55 R HN 0.304 nan 8.270 nan 0.000 0.452 56 Q N 0.783 120.593 119.800 0.017 0.000 2.077 56 Q HA -0.195 4.146 4.340 0.000 0.000 0.206 56 Q C 2.160 178.167 176.000 0.011 0.000 0.989 56 Q CA 1.629 57.440 55.803 0.014 0.000 0.853 56 Q CB -0.128 28.619 28.738 0.015 0.000 0.907 56 Q HN 0.424 nan 8.270 nan 0.000 0.418 57 I N -0.075 120.502 120.570 0.012 0.000 2.315 57 I HA -0.194 3.976 4.170 0.000 0.000 0.248 57 I C 2.419 178.541 176.117 0.009 0.000 1.117 57 I CA 0.889 62.195 61.300 0.010 0.000 1.404 57 I CB -0.700 37.307 38.000 0.011 0.000 1.071 57 I HN 0.089 nan 8.210 nan 0.000 0.419 58 A N 1.378 124.204 122.820 0.010 0.000 1.902 58 A HA -0.175 4.145 4.320 0.000 0.000 0.217 58 A C 2.495 180.083 177.584 0.007 0.000 1.181 58 A CA 1.354 53.396 52.037 0.008 0.000 0.623 58 A CB -0.523 18.483 19.000 0.009 0.000 0.818 58 A HN 0.311 nan 8.150 nan 0.000 0.443 59 R N -0.717 119.787 120.500 0.007 0.000 2.062 59 R HA -0.005 4.335 4.340 0.000 0.000 0.231 59 R C 2.159 178.462 176.300 0.005 0.000 1.136 59 R CA 1.337 57.441 56.100 0.006 0.000 0.948 59 R CB -0.595 29.709 30.300 0.006 0.000 0.845 59 R HN 0.490 nan 8.270 nan 0.000 0.430 60 L N 0.632 121.859 121.223 0.006 0.000 1.997 60 L HA -0.235 4.105 4.340 0.000 0.000 0.216 60 L C 1.574 178.447 176.870 0.004 0.000 1.074 60 L CA 0.973 55.816 54.840 0.005 0.000 0.763 60 L CB -0.406 41.656 42.059 0.005 0.000 0.890 60 L HN 0.217 nan 8.230 nan 0.000 0.434 61 L N 0.393 121.619 121.223 0.005 0.000 2.962 61 L HA -0.035 4.305 4.340 0.000 0.000 0.263 61 L C 0.505 177.378 176.870 0.004 0.000 1.152 61 L CA 1.101 55.944 54.840 0.005 0.000 0.954 61 L CB -2.093 39.969 42.059 0.005 0.000 1.213 61 L HN 0.309 nan 8.230 nan 0.000 0.422 62 T N 0.000 114.556 114.554 0.004 0.000 0.000 62 T HA 0.000 4.350 4.350 0.000 0.000 0.000 62 T CA 0.000 62.102 62.100 0.003 0.000 0.000 62 T CB 0.000 68.870 68.868 0.003 0.000 0.000 62 T HN 0.000 nan 8.240 nan 0.000 0.000