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 2wh2_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.611 176.600 0.018 0.000 0.000 2 K CA 0.000 56.303 56.287 0.026 0.000 0.000 2 K CB 0.000 32.522 32.500 0.036 0.000 0.000 3 L N 1.983 123.215 121.223 0.016 0.000 1.971 3 L HA -0.140 4.200 4.340 0.000 0.000 0.215 3 L C 1.808 178.683 176.870 0.009 0.000 1.072 3 L CA 3.279 58.126 54.840 0.012 0.000 0.758 3 L CB -1.238 40.827 42.059 0.010 0.000 0.889 3 L HN 0.555 nan 8.230 nan 0.000 0.433 4 S N -0.932 114.773 115.700 0.009 0.000 2.383 4 S HA -0.182 4.288 4.470 0.000 0.000 0.227 4 S C 1.657 176.261 174.600 0.007 0.000 1.026 4 S CA 0.969 59.173 58.200 0.007 0.000 0.981 4 S CB -0.557 62.647 63.200 0.006 0.000 0.818 4 S HN 0.569 nan 8.310 nan 0.000 0.472 5 E N 0.969 121.174 120.200 0.008 0.000 2.114 5 E HA -0.150 4.200 4.350 0.000 0.000 0.199 5 E C 2.092 178.695 176.600 0.006 0.000 1.008 5 E CA 1.558 57.963 56.400 0.008 0.000 0.810 5 E CB -0.628 29.078 29.700 0.010 0.000 0.739 5 E HN 0.418 nan 8.360 nan 0.000 0.456 6 V N 0.999 120.917 119.914 0.007 0.000 2.214 6 V HA -0.322 3.798 4.120 0.000 0.000 0.244 6 V C 2.228 178.324 176.094 0.004 0.000 1.045 6 V CA 2.253 64.556 62.300 0.005 0.000 0.993 6 V CB -0.510 31.317 31.823 0.007 0.000 0.633 6 V HN 0.160 nan 8.190 nan 0.000 0.449 7 R N 0.502 121.005 120.500 0.004 0.000 2.190 7 R HA -0.224 4.116 4.340 0.000 0.000 0.255 7 R C 2.176 178.478 176.300 0.003 0.000 1.143 7 R CA 1.732 57.834 56.100 0.003 0.000 0.965 7 R CB -0.714 29.588 30.300 0.004 0.000 0.889 7 R HN 0.458 nan 8.270 nan 0.000 0.448 8 K N 0.526 120.928 120.400 0.003 0.000 1.980 8 K HA -0.240 4.080 4.320 0.000 0.000 0.223 8 K C 2.026 178.627 176.600 0.002 0.000 1.052 8 K CA 1.760 58.049 56.287 0.002 0.000 0.974 8 K CB -0.719 31.783 32.500 0.003 0.000 0.734 8 K HN 0.156 nan 8.250 nan 0.000 0.447 9 Q N 0.847 120.648 119.800 0.001 0.000 2.066 9 Q HA -0.198 4.142 4.340 0.000 0.000 0.216 9 Q C 2.282 178.282 176.000 0.001 0.000 1.035 9 Q CA 1.862 57.665 55.803 0.001 0.000 0.897 9 Q CB -0.865 27.873 28.738 0.000 0.000 1.010 9 Q HN 0.294 nan 8.270 nan 0.000 0.416 10 L N 0.160 121.384 121.223 0.001 0.000 1.952 10 L HA -0.357 3.983 4.340 0.000 0.000 0.231 10 L C 2.472 179.342 176.870 0.001 0.000 1.088 10 L CA 2.271 57.112 54.840 0.001 0.000 0.802 10 L CB -1.125 40.934 42.059 0.002 0.000 0.903 10 L HN 0.527 nan 8.230 nan 0.000 0.439 11 E N 0.272 120.473 120.200 0.001 0.000 2.055 11 E HA -0.334 4.016 4.350 0.000 0.000 0.209 11 E C 1.756 178.356 176.600 0.000 0.000 1.036 11 E CA 2.010 58.410 56.400 0.001 0.000 0.849 11 E CB -0.757 28.944 29.700 0.001 0.000 0.767 11 E HN 0.587 nan 8.360 nan 0.000 0.461 12 E N 1.233 121.433 120.200 0.000 0.000 2.086 12 E HA -0.294 4.056 4.350 0.000 0.000 0.205 12 E C 2.289 178.889 176.600 -0.000 0.000 1.027 12 E CA 1.500 57.900 56.400 0.000 0.000 0.830 12 E CB -0.384 29.316 29.700 -0.000 0.000 0.751 12 E HN 0.485 nan 8.360 nan 0.000 0.456 13 A N 1.254 124.074 122.820 -0.000 0.000 1.908 13 A HA -0.228 4.092 4.320 0.000 0.000 0.218 13 A C 2.127 179.711 177.584 -0.000 0.000 1.181 13 A CA 1.763 53.800 52.037 -0.000 0.000 0.627 13 A CB -0.482 18.518 19.000 -0.000 0.000 0.818 13 A HN 0.051 nan 8.150 nan 0.000 0.445 14 R N 0.459 120.959 120.500 0.000 0.000 2.096 14 R HA -0.164 4.176 4.340 0.000 0.000 0.240 14 R C 1.592 177.892 176.300 -0.000 0.000 1.139 14 R CA 1.879 57.980 56.100 0.000 0.000 0.952 14 R CB -0.393 29.908 30.300 0.000 0.000 0.854 14 R HN 0.733 nan 8.270 nan 0.000 0.436 15 K N 0.876 121.276 120.400 -0.000 0.000 2.836 15 K HA 0.014 4.334 4.320 0.000 0.000 0.236 15 K C 0.130 176.730 176.600 -0.000 0.000 1.015 15 K CA 0.549 56.836 56.287 -0.000 0.000 1.194 15 K CB 0.072 32.572 32.500 -0.000 0.000 1.002 15 K HN 0.229 nan 8.250 nan 0.000 0.479 16 L N 0.923 122.146 121.223 -0.001 0.000 3.122 16 L HA 0.105 4.445 4.340 0.000 0.000 0.274 16 L C -0.236 176.633 176.870 -0.001 0.000 1.222 16 L CA -0.492 54.348 54.840 -0.001 0.000 1.028 16 L CB -0.201 41.858 42.059 -0.001 0.000 1.386 16 L HN 0.572 nan 8.230 nan 0.000 0.578 17 S N -0.086 115.614 115.700 -0.001 0.000 3.667 17 S HA -0.147 4.323 4.470 0.000 0.000 0.749 17 S C -1.616 172.983 174.600 -0.001 0.000 1.786 17 S CA 0.046 58.246 58.200 -0.001 0.000 1.763 17 S CB -1.418 61.782 63.200 -0.001 0.000 0.356 17 S HN 0.244 nan 8.310 nan 0.000 0.963 18 P HA -0.065 nan 4.420 nan 0.000 0.210 18 P C 1.754 179.054 177.300 -0.001 0.000 1.191 18 P CA 1.856 64.956 63.100 -0.001 0.000 0.917 18 P CB -0.530 31.170 31.700 -0.000 0.000 0.778 19 V N 1.055 120.968 119.914 -0.001 0.000 2.418 19 V HA -0.268 3.852 4.120 0.000 0.000 0.258 19 V C 2.873 178.966 176.094 -0.002 0.000 1.088 19 V CA 2.551 64.850 62.300 -0.001 0.000 1.091 19 V CB -1.611 30.211 31.823 -0.001 0.000 0.669 19 V HN 0.245 nan 8.190 nan 0.000 0.461 20 E N 0.804 121.003 120.200 -0.002 0.000 2.008 20 E HA -0.166 4.184 4.350 0.000 0.000 0.191 20 E C 2.030 178.629 176.600 -0.002 0.000 0.986 20 E CA 1.567 57.965 56.400 -0.002 0.000 0.807 20 E CB -0.601 29.098 29.700 -0.002 0.000 0.766 20 E HN 0.494 nan 8.360 nan 0.000 0.450 21 L N 0.731 121.953 121.223 -0.002 0.000 2.034 21 L HA -0.290 4.050 4.340 0.000 0.000 0.217 21 L C 2.647 179.516 176.870 -0.002 0.000 1.077 21 L CA 2.210 57.049 54.840 -0.002 0.000 0.769 21 L CB -0.826 41.233 42.059 -0.001 0.000 0.890 21 L HN 0.297 nan 8.230 nan 0.000 0.435 22 E N 0.230 120.429 120.200 -0.002 0.000 2.086 22 E HA -0.304 4.046 4.350 0.000 0.000 0.205 22 E C 2.172 178.770 176.600 -0.002 0.000 1.027 22 E CA 1.785 58.184 56.400 -0.001 0.000 0.830 22 E CB -0.207 29.493 29.700 -0.001 0.000 0.751 22 E HN 0.502 nan 8.360 nan 0.000 0.456 23 K N 0.748 121.146 120.400 -0.003 0.000 1.978 23 K HA -0.147 4.173 4.320 0.000 0.000 0.214 23 K C 2.369 178.967 176.600 -0.004 0.000 1.049 23 K CA 1.084 57.369 56.287 -0.004 0.000 0.939 23 K CB -0.471 32.027 32.500 -0.004 0.000 0.721 23 K HN 0.119 nan 8.250 nan 0.000 0.441 24 L N 1.363 122.584 121.223 -0.004 0.000 2.137 24 L HA -0.247 4.093 4.340 0.000 0.000 0.213 24 L C 2.243 179.111 176.870 -0.004 0.000 1.085 24 L CA 1.005 55.842 54.840 -0.004 0.000 0.760 24 L CB -0.153 41.904 42.059 -0.004 0.000 0.893 24 L HN 0.070 nan 8.230 nan 0.000 0.434 25 V N -0.213 119.699 119.914 -0.003 0.000 2.244 25 V HA -0.272 3.848 4.120 0.000 0.000 0.244 25 V C 2.479 178.571 176.094 -0.003 0.000 1.042 25 V CA 1.889 64.187 62.300 -0.002 0.000 1.006 25 V CB -0.595 31.227 31.823 -0.001 0.000 0.641 25 V HN 0.477 nan 8.190 nan 0.000 0.446 26 R N 0.111 120.609 120.500 -0.003 0.000 2.154 26 R HA -0.246 4.094 4.340 0.000 0.000 0.248 26 R C 2.151 178.447 176.300 -0.006 0.000 1.155 26 R CA 1.938 58.035 56.100 -0.004 0.000 0.979 26 R CB -0.456 29.841 30.300 -0.004 0.000 0.869 26 R HN 0.642 nan 8.270 nan 0.000 0.452 27 E N 0.531 120.726 120.200 -0.007 0.000 2.046 27 E HA -0.110 4.240 4.350 0.000 0.000 0.190 27 E C 2.003 178.597 176.600 -0.009 0.000 0.982 27 E CA 0.695 57.089 56.400 -0.010 0.000 0.800 27 E CB 0.110 29.804 29.700 -0.010 0.000 0.756 27 E HN 0.138 nan 8.360 nan 0.000 0.449 28 K N 1.210 121.606 120.400 -0.007 0.000 2.009 28 K HA -0.139 4.181 4.320 0.000 0.000 0.210 28 K C 1.964 178.562 176.600 -0.004 0.000 1.049 28 K CA 0.988 57.271 56.287 -0.007 0.000 0.929 28 K CB -0.284 32.213 32.500 -0.005 0.000 0.714 28 K HN 0.002 nan 8.250 nan 0.000 0.440 29 K N 0.769 121.169 120.400 -0.001 0.000 2.000 29 K HA -0.214 4.106 4.320 0.000 0.000 0.218 29 K C 2.195 178.798 176.600 0.005 0.000 1.053 29 K CA 1.318 57.608 56.287 0.004 0.000 0.946 29 K CB -0.628 31.875 32.500 0.005 0.000 0.723 29 K HN 0.208 nan 8.250 nan 0.000 0.446 30 R N 1.435 121.933 120.500 -0.003 0.000 2.133 30 R HA -0.225 4.115 4.340 0.000 0.000 0.245 30 R C 2.127 178.421 176.300 -0.011 0.000 1.137 30 R CA 2.222 58.315 56.100 -0.012 0.000 0.947 30 R CB -0.215 30.071 30.300 -0.024 0.000 0.865 30 R HN 0.344 nan 8.270 nan 0.000 0.437 31 E N 0.448 120.641 120.200 -0.011 0.000 2.097 31 E HA -0.255 4.095 4.350 0.000 0.000 0.196 31 E C 2.101 178.703 176.600 0.003 0.000 1.000 31 E CA 1.605 57.999 56.400 -0.010 0.000 0.804 31 E CB -0.241 29.451 29.700 -0.013 0.000 0.740 31 E HN 0.415 nan 8.360 nan 0.000 0.454 32 L N 0.493 121.721 121.223 0.009 0.000 2.017 32 L HA -0.203 4.137 4.340 0.000 0.000 0.208 32 L C 2.521 179.424 176.870 0.054 0.000 1.073 32 L CA 1.148 56.001 54.840 0.021 0.000 0.745 32 L CB -0.135 41.934 42.059 0.017 0.000 0.894 32 L HN 0.261 nan 8.230 nan 0.000 0.432 33 M N -0.254 119.384 119.600 0.063 0.000 2.084 33 M HA -0.313 4.167 4.480 0.000 0.000 0.259 33 M C 2.143 178.549 176.300 0.176 0.000 1.072 33 M CA 2.434 57.813 55.300 0.132 0.000 1.107 33 M CB -0.289 32.361 32.600 0.083 0.000 1.299 33 M HN 0.252 nan 8.290 nan 0.000 0.413 34 E N 0.436 120.661 120.200 0.042 0.000 2.233 34 E HA -0.232 4.118 4.350 0.000 0.000 0.199 34 E C 1.791 178.447 176.600 0.095 0.000 1.004 34 E CA 1.455 57.858 56.400 0.004 0.000 0.819 34 E CB -0.463 29.212 29.700 -0.042 0.000 0.738 34 E HN 0.632 nan 8.360 nan 0.000 0.478 35 L N 0.202 121.476 121.223 0.085 0.000 2.068 35 L HA -0.066 4.274 4.340 0.000 0.000 0.204 35 L C 2.465 179.392 176.870 0.095 0.000 1.076 35 L CA 1.432 56.314 54.840 0.069 0.000 0.753 35 L CB -0.269 41.808 42.059 0.030 0.000 0.910 35 L HN 0.200 nan 8.230 nan 0.000 0.439 36 R N -1.522 119.045 120.500 0.110 0.000 2.316 36 R HA -0.129 4.211 4.340 0.000 0.000 0.202 36 R C 1.678 178.015 176.300 0.061 0.000 1.029 36 R CA 0.842 56.983 56.100 0.068 0.000 1.018 36 R CB -0.434 29.891 30.300 0.043 0.000 0.888 36 R HN 0.211 nan 8.270 nan 0.000 0.471 37 F N 2.488 122.436 119.950 -0.004 0.000 2.092 37 F HA -0.030 4.497 4.527 0.000 0.000 0.286 37 F C 2.691 178.490 175.800 -0.001 0.000 1.116 37 F CA 1.620 59.619 58.000 -0.002 0.000 1.185 37 F CB -0.285 38.714 39.000 -0.003 0.000 1.034 37 F HN 0.026 nan 8.300 nan 0.000 0.479 38 Q N 0.229 120.169 119.800 0.233 0.000 2.437 38 Q HA -0.031 4.309 4.340 0.000 0.000 0.210 38 Q C 1.778 177.819 176.000 0.069 0.000 0.972 38 Q CA 1.036 56.914 55.803 0.124 0.000 0.903 38 Q CB -0.489 28.305 28.738 0.093 0.000 0.967 38 Q HN 0.357 nan 8.270 nan 0.000 0.486 39 A N 1.758 124.615 122.820 0.061 0.000 1.968 39 A HA -0.150 4.170 4.320 0.000 0.000 0.217 39 A C 2.331 179.919 177.584 0.007 0.000 1.169 39 A CA 1.380 53.435 52.037 0.031 0.000 0.638 39 A CB -0.519 18.497 19.000 0.027 0.000 0.812 39 A HN 0.573 nan 8.150 nan 0.000 0.446 40 S N 0.724 116.415 115.700 -0.015 0.000 2.395 40 S HA -0.098 4.372 4.470 0.000 0.000 0.225 40 S C 1.771 176.356 174.600 -0.025 0.000 1.027 40 S CA 0.969 59.142 58.200 -0.044 0.000 0.965 40 S CB -0.905 62.229 63.200 -0.111 0.000 0.812 40 S HN 0.900 nan 8.310 nan 0.000 0.482 41 I N -0.625 119.942 120.570 -0.005 0.000 3.334 41 I HA 0.356 4.526 4.170 0.000 0.000 0.282 41 I C 1.608 177.731 176.117 0.011 0.000 1.313 41 I CA 0.413 61.718 61.300 0.008 0.000 1.396 41 I CB -1.044 36.975 38.000 0.031 0.000 1.054 41 I HN 0.461 nan 8.210 nan 0.000 0.495 42 G N 1.758 110.563 108.800 0.009 0.000 4.766 42 G HA2 -0.400 3.560 3.960 0.000 0.000 0.314 42 G HA3 -0.400 3.560 3.960 0.000 0.000 0.314 42 G C 0.531 175.442 174.900 0.018 0.000 1.427 42 G CA 0.387 45.493 45.100 0.011 0.000 1.024 42 G HN 0.568 nan 8.290 nan 0.000 0.754 43 Q N 1.083 120.894 119.800 0.018 0.000 2.177 43 Q HA 0.396 4.736 4.340 0.000 0.000 0.148 43 Q C -0.092 175.922 176.000 0.024 0.000 0.817 43 Q CA 0.570 56.385 55.803 0.019 0.000 1.023 43 Q CB -0.619 28.129 28.738 0.017 0.000 1.514 43 Q HN 0.567 nan 8.270 nan 0.000 0.352 44 L N 0.125 121.365 121.223 0.028 0.000 2.332 44 L HA 0.065 4.405 4.340 0.000 0.000 0.260 44 L C -1.174 175.717 176.870 0.035 0.000 1.344 44 L CA -0.332 54.528 54.840 0.032 0.000 0.741 44 L CB 0.220 42.302 42.059 0.038 0.000 0.930 44 L HN 0.249 nan 8.230 nan 0.000 0.556 45 S N -0.538 115.183 115.700 0.034 0.000 2.578 45 S HA 0.635 5.105 4.470 0.000 0.000 0.285 45 S C -1.186 173.444 174.600 0.050 0.000 1.126 45 S CA -0.856 57.366 58.200 0.037 0.000 0.878 45 S CB 2.429 65.649 63.200 0.033 0.000 1.091 45 S HN 0.122 nan 8.310 nan 0.000 0.450 46 Q N 2.134 121.974 119.800 0.067 0.000 3.394 46 Q HA 0.361 4.701 4.340 0.000 0.000 0.285 46 Q C 0.509 176.629 176.000 0.201 0.000 0.866 46 Q CA -0.385 55.494 55.803 0.125 0.000 0.844 46 Q CB 0.324 29.164 28.738 0.170 0.000 1.472 46 Q HN 0.808 nan 8.270 nan 0.000 0.401 47 N N 1.368 120.143 118.700 0.126 0.000 1.596 47 N HA -0.383 4.357 4.740 0.000 0.000 0.137 47 N C 1.380 176.971 175.510 0.135 0.000 0.235 47 N CA 2.689 55.810 53.050 0.118 0.000 1.299 47 N CB -1.315 37.236 38.487 0.106 0.000 1.306 47 N HN 0.763 nan 8.380 nan 0.000 0.455 48 H N 1.595 120.669 119.070 0.006 0.000 2.450 48 H HA -0.109 4.447 4.556 0.000 0.000 0.291 48 H C 1.339 176.671 175.328 0.007 0.000 1.128 48 H CA 2.170 58.221 56.048 0.006 0.000 1.203 48 H CB -0.514 29.251 29.762 0.005 0.000 1.356 48 H HN 0.292 nan 8.280 nan 0.000 0.503 49 K N 0.518 120.605 120.400 -0.521 0.000 2.519 49 K HA 0.028 4.348 4.320 0.000 0.000 0.196 49 K C 2.149 178.653 176.600 -0.159 0.000 1.041 49 K CA 0.694 56.736 56.287 -0.408 0.000 0.954 49 K CB -0.048 32.268 32.500 -0.306 0.000 0.774 49 K HN 0.482 nan 8.250 nan 0.000 0.480 50 I N 0.143 120.662 120.570 -0.084 0.000 3.325 50 I HA -0.127 4.043 4.170 0.000 0.000 0.237 50 I C 2.170 178.275 176.117 -0.020 0.000 1.068 50 I CA 0.203 61.483 61.300 -0.034 0.000 1.511 50 I CB -0.233 37.762 38.000 -0.008 0.000 1.409 50 I HN 0.002 nan 8.210 nan 0.000 0.464 51 R N 0.813 121.313 120.500 -0.001 0.000 2.316 51 R HA -0.193 4.147 4.340 0.000 0.000 0.232 51 R C 1.242 177.543 176.300 0.002 0.000 1.137 51 R CA 1.719 57.824 56.100 0.008 0.000 1.012 51 R CB -0.610 29.703 30.300 0.022 0.000 0.859 51 R HN 0.413 nan 8.270 nan 0.000 0.474 52 D N 0.535 120.926 120.400 -0.015 0.000 2.269 52 D HA 0.000 4.641 4.640 0.000 0.000 0.220 52 D C 1.813 178.096 176.300 -0.027 0.000 0.962 52 D CA 0.446 54.434 54.000 -0.020 0.000 0.884 52 D CB 0.132 40.906 40.800 -0.044 0.000 1.023 52 D HN 0.205 nan 8.370 nan 0.000 0.484 53 L N 1.064 122.262 121.223 -0.042 0.000 2.275 53 L HA -0.097 4.243 4.340 0.000 0.000 0.215 53 L C 2.119 178.979 176.870 -0.016 0.000 1.119 53 L CA 0.962 55.784 54.840 -0.032 0.000 0.790 53 L CB -0.012 42.025 42.059 -0.037 0.000 0.919 53 L HN -0.049 nan 8.230 nan 0.000 0.443 54 K N -0.188 120.205 120.400 -0.011 0.000 1.984 54 K HA -0.156 4.164 4.320 0.000 0.000 0.209 54 K C 2.101 178.699 176.600 -0.002 0.000 1.046 54 K CA 1.349 57.634 56.287 -0.004 0.000 0.934 54 K CB -0.040 32.459 32.500 -0.000 0.000 0.717 54 K HN 0.287 nan 8.250 nan 0.000 0.438 55 R N 0.595 121.095 120.500 -0.001 0.000 2.120 55 R HA -0.132 4.208 4.340 0.000 0.000 0.234 55 R C 2.422 178.721 176.300 -0.001 0.000 1.123 55 R CA 0.902 57.002 56.100 0.001 0.000 0.975 55 R CB -0.131 30.172 30.300 0.004 0.000 0.866 55 R HN 0.213 nan 8.270 nan 0.000 0.446 56 Q N 1.190 120.987 119.800 -0.004 0.000 2.030 56 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 56 Q C 2.029 178.027 176.000 -0.003 0.000 0.986 56 Q CA 1.525 57.325 55.803 -0.005 0.000 0.843 56 Q CB -0.142 28.590 28.738 -0.010 0.000 0.904 56 Q HN 0.242 nan 8.270 nan 0.000 0.420 57 I N 0.614 121.182 120.570 -0.004 0.000 2.043 57 I HA -0.363 3.807 4.170 0.000 0.000 0.231 57 I C 2.283 178.399 176.117 -0.000 0.000 1.024 57 I CA 1.444 62.743 61.300 -0.002 0.000 1.309 57 I CB -1.783 36.217 38.000 -0.000 0.000 1.030 57 I HN 0.248 nan 8.210 nan 0.000 0.389 58 A N 2.132 124.953 122.820 0.000 0.000 2.261 58 A HA -0.388 3.932 4.320 0.000 0.000 0.271 58 A C 2.291 179.875 177.584 0.001 0.000 2.785 58 A CA 3.856 55.893 52.037 0.001 0.000 1.014 58 A CB -1.613 17.388 19.000 0.002 0.000 0.645 58 A HN 0.604 nan 8.150 nan 0.000 0.482 59 R N -0.272 120.229 120.500 0.001 0.000 2.174 59 R HA -0.179 4.161 4.340 0.000 0.000 0.253 59 R C 2.112 178.412 176.300 0.000 0.000 1.165 59 R CA 1.911 58.011 56.100 0.001 0.000 0.984 59 R CB -0.985 29.315 30.300 0.001 0.000 0.873 59 R HN 0.574 nan 8.270 nan 0.000 0.456 60 L N 1.566 122.788 121.223 -0.000 0.000 1.989 60 L HA -0.179 4.161 4.340 0.000 0.000 0.211 60 L C 2.564 179.434 176.870 -0.000 0.000 1.071 60 L CA 1.652 56.491 54.840 -0.000 0.000 0.749 60 L CB -0.441 41.617 42.059 -0.001 0.000 0.890 60 L HN 0.301 nan 8.230 nan 0.000 0.431 61 L N -4.734 116.489 121.223 0.000 0.000 2.552 61 L HA 0.017 4.357 4.340 0.000 0.000 0.227 61 L C 2.071 178.941 176.870 0.001 0.000 1.146 61 L CA 0.550 55.391 54.840 0.001 0.000 0.858 61 L CB -0.847 41.213 42.059 0.001 0.000 0.969 61 L HN 0.037 nan 8.230 nan 0.000 0.451 62 T N -0.024 114.530 114.554 0.001 0.000 2.937 62 T HA 0.017 4.367 4.350 0.000 0.000 0.260 62 T C 1.941 176.642 174.700 0.001 0.000 1.051 62 T CA 1.035 63.136 62.100 0.001 0.000 1.141 62 T CB 0.138 69.007 68.868 0.001 0.000 0.879 62 T HN 0.170 nan 8.240 nan 0.000 0.459 63 V N 1.532 121.447 119.914 0.001 0.000 2.591 63 V HA 0.058 4.178 4.120 0.000 0.000 0.249 63 V C 2.261 178.355 176.094 0.000 0.000 1.053 63 V CA 0.931 63.231 62.300 0.001 0.000 1.068 63 V CB -0.408 31.416 31.823 0.000 0.000 0.689 63 V HN 0.410 nan 8.190 nan 0.000 0.462 64 L N 0.175 121.399 121.223 0.000 0.000 2.027 64 L HA -0.180 4.160 4.340 0.000 0.000 0.206 64 L C 2.271 179.141 176.870 0.000 0.000 1.074 64 L CA 1.897 56.737 54.840 0.000 0.000 0.745 64 L CB -0.381 41.678 42.059 0.000 0.000 0.898 64 L HN 0.330 nan 8.230 nan 0.000 0.433 65 N N 0.142 118.842 118.700 0.001 0.000 2.094 65 N HA -0.274 4.466 4.740 0.000 0.000 0.191 65 N C 1.653 177.164 175.510 0.001 0.000 1.023 65 N CA 1.878 54.928 53.050 0.001 0.000 0.857 65 N CB -0.109 38.378 38.487 0.001 0.000 1.013 65 N HN 0.641 nan 8.380 nan 0.000 0.426 66 E N 0.297 120.497 120.200 0.001 0.000 2.047 66 E HA -0.152 4.198 4.350 0.000 0.000 0.191 66 E C 1.364 177.964 176.600 0.001 0.000 0.987 66 E CA 0.850 57.251 56.400 0.001 0.000 0.799 66 E CB -0.070 29.630 29.700 0.001 0.000 0.752 66 E HN 0.071 nan 8.360 nan 0.000 0.449 67 K N 1.097 121.498 120.400 0.000 0.000 2.002 67 K HA -0.125 4.195 4.320 0.000 0.000 0.209 67 K C 2.135 178.735 176.600 0.000 0.000 1.048 67 K CA 1.268 57.555 56.287 0.000 0.000 0.930 67 K CB -0.574 31.926 32.500 0.000 0.000 0.714 67 K HN 0.133 nan 8.250 nan 0.000 0.438 68 R N 1.253 121.753 120.500 0.000 0.000 2.455 68 R HA -0.106 4.234 4.340 0.000 0.000 0.211 68 R C 1.648 177.948 176.300 0.000 0.000 1.143 68 R CA 0.664 56.764 56.100 0.000 0.000 1.110 68 R CB 0.074 30.374 30.300 0.000 0.000 0.819 68 R HN 0.146 nan 8.270 nan 0.000 0.485 69 R N -0.401 120.099 120.500 0.000 0.000 1.970 69 R HA 0.014 4.354 4.340 0.000 0.000 0.200 69 R C 0.677 176.977 176.300 0.000 0.000 1.457 69 R CA 0.456 56.556 56.100 0.000 0.000 1.139 69 R CB -0.056 30.245 30.300 0.001 0.000 0.977 69 R HN 0.292 nan 8.270 nan 0.000 0.477 70 Q N 1.337 121.137 119.800 0.000 0.000 3.122 70 Q HA 0.228 4.568 4.340 0.000 0.000 0.360 70 Q C -0.375 175.625 176.000 0.000 0.000 1.300 70 Q CA 0.140 55.944 55.803 0.000 0.000 0.982 70 Q CB 0.401 29.139 28.738 0.000 0.000 1.534 70 Q HN 0.284 nan 8.270 nan 0.000 0.474 71 N N -0.527 118.173 118.700 0.000 0.000 2.223 71 N HA 0.144 4.884 4.740 0.000 0.000 0.309 71 N C -0.567 174.943 175.510 0.000 0.000 0.844 71 N CA 0.698 53.748 53.050 0.000 0.000 0.672 71 N CB 0.819 39.306 38.487 0.000 0.000 2.157 71 N HN 0.372 nan 8.380 nan 0.000 0.984 72 A N 0.000 122.820 122.820 0.000 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 72 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000