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 2kjh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGC 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 0.000 176.251 176.300 -0.082 0.000 0.000 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.000 1 M CB 0.000 32.577 32.600 -0.038 0.000 0.000 2 Q N 2.898 122.636 119.800 -0.103 0.000 2.294 2 Q HA 0.696 nan 4.340 nan 0.000 0.257 2 Q C -1.272 174.585 176.000 -0.238 0.000 0.955 2 Q CA -0.651 55.039 55.803 -0.189 0.000 0.936 2 Q CB 1.017 29.626 28.738 -0.214 0.000 1.188 2 Q HN 0.449 8.673 8.270 -0.077 0.000 0.420 3 I N -0.231 120.175 120.570 -0.274 0.000 3.100 3 I HA 0.935 nan 4.170 nan 0.000 0.312 3 I C -1.855 174.021 176.117 -0.400 0.000 1.063 3 I CA -2.465 58.708 61.300 -0.212 0.000 1.031 3 I CB 3.435 41.373 38.000 -0.103 0.000 1.243 3 I HN 0.999 8.949 8.210 -0.251 0.110 0.483 4 F N -0.050 119.875 119.950 -0.041 0.000 2.477 4 F HA 0.508 nan 4.527 nan 0.000 0.335 4 F C -1.121 174.640 175.800 -0.064 0.000 1.130 4 F CA -1.096 56.876 58.000 -0.046 0.000 0.948 4 F CB 1.978 40.952 39.000 -0.042 0.000 1.154 4 F HN 0.270 8.569 8.300 0.175 0.106 0.439 5 V N 5.397 125.358 119.914 0.078 0.000 2.328 5 V HA 0.431 nan 4.120 nan 0.000 0.278 5 V C -1.593 174.518 176.094 0.029 0.000 1.021 5 V CA -1.378 60.936 62.300 0.023 0.000 0.838 5 V CB 0.119 31.939 31.823 -0.006 0.000 0.999 5 V HN 1.124 9.346 8.190 0.053 0.000 0.447 6 K N 8.618 129.009 120.400 -0.014 0.000 2.235 6 K HA 0.698 nan 4.320 nan 0.000 0.266 6 K C -0.695 175.923 176.600 0.030 0.000 0.980 6 K CA -1.578 54.707 56.287 -0.003 0.000 0.849 6 K CB 3.307 35.776 32.500 -0.052 0.000 1.098 6 K HN 0.849 9.058 8.250 -0.069 0.000 0.445 7 T N 2.008 116.588 114.554 0.044 0.000 2.824 7 T HA 0.598 nan 4.350 nan 0.000 0.277 7 T C 1.768 176.509 174.700 0.069 0.000 0.975 7 T CA -1.726 60.406 62.100 0.053 0.000 0.966 7 T CB 1.172 70.062 68.868 0.036 0.000 1.054 7 T HN 0.626 8.889 8.240 0.038 0.000 0.533 8 L N -1.147 120.113 121.223 0.061 0.000 2.549 8 L HA -0.156 nan 4.340 nan 0.000 0.229 8 L C 1.051 177.944 176.870 0.039 0.000 1.158 8 L CA 2.581 57.453 54.840 0.053 0.000 0.842 8 L CB -0.829 41.252 42.059 0.036 0.000 0.952 8 L HN 0.578 8.839 8.230 0.052 0.000 0.452 9 T N -8.442 106.132 114.554 0.034 0.000 3.107 9 T HA 0.076 nan 4.350 nan 0.000 0.249 9 T C 1.197 175.913 174.700 0.027 0.000 1.096 9 T CA -0.307 61.808 62.100 0.026 0.000 1.012 9 T CB -0.795 68.086 68.868 0.021 0.000 0.977 9 T HN -0.433 7.757 8.240 0.037 0.072 0.527 10 G N 1.911 110.732 108.800 0.035 0.000 2.284 10 G HA2 -0.494 nan 3.960 nan 0.000 0.247 10 G HA3 -0.494 nan 3.960 nan 0.000 0.247 10 G C -0.772 174.146 174.900 0.030 0.000 1.012 10 G CA 0.044 45.164 45.100 0.033 0.000 0.618 10 G HN -0.102 8.028 8.290 0.045 0.186 0.521 11 K N 4.261 124.679 120.400 0.029 0.000 2.395 11 K HA -0.094 nan 4.320 nan 0.000 0.283 11 K C -1.098 175.524 176.600 0.037 0.000 1.068 11 K CA 0.549 56.854 56.287 0.029 0.000 1.039 11 K CB 0.345 32.860 32.500 0.024 0.000 0.924 11 K HN -0.229 7.922 8.250 0.028 0.116 0.468 12 T N 6.621 121.204 114.554 0.048 0.000 2.779 12 T HA 0.515 nan 4.350 nan 0.000 0.280 12 T C -0.529 174.228 174.700 0.095 0.000 0.987 12 T CA -0.652 61.494 62.100 0.077 0.000 0.966 12 T CB 0.417 69.340 68.868 0.092 0.000 0.933 12 T HN 0.006 8.273 8.240 0.046 0.000 0.442 13 I N 1.800 122.415 120.570 0.075 0.000 2.750 13 I HA 0.564 nan 4.170 nan 0.000 0.308 13 I C -0.912 175.194 176.117 -0.018 0.000 1.016 13 I CA -2.173 59.147 61.300 0.033 0.000 1.098 13 I CB 3.691 41.692 38.000 0.002 0.000 1.279 13 I HN 0.773 8.917 8.210 0.065 0.105 0.454 14 T N 1.527 116.024 114.554 -0.094 0.000 2.806 14 T HA 0.513 nan 4.350 nan 0.000 0.290 14 T C -1.637 172.948 174.700 -0.193 0.000 0.966 14 T CA -1.458 60.484 62.100 -0.264 0.000 1.060 14 T CB 0.398 69.104 68.868 -0.269 0.000 0.927 14 T HN 0.312 8.519 8.240 -0.056 0.000 0.485 15 L N 3.599 124.688 121.223 -0.223 0.000 2.385 15 L HA 0.452 nan 4.340 nan 0.000 0.273 15 L C -2.079 174.703 176.870 -0.148 0.000 0.990 15 L CA -0.968 53.785 54.840 -0.146 0.000 0.821 15 L CB 4.312 46.305 42.059 -0.109 0.000 1.279 15 L HN 0.508 8.549 8.230 -0.315 0.000 0.412 16 E N 5.387 125.522 120.200 -0.109 0.000 2.046 16 E HA 0.592 nan 4.350 nan 0.000 0.279 16 E C -1.544 175.012 176.600 -0.072 0.000 0.989 16 E CA -0.427 55.917 56.400 -0.093 0.000 0.798 16 E CB 0.616 30.270 29.700 -0.076 0.000 1.086 16 E HN 0.307 8.612 8.360 -0.093 0.000 0.399 17 V N 0.033 119.904 119.914 -0.073 0.000 3.007 17 V HA 0.635 nan 4.120 nan 0.000 0.311 17 V C -1.416 174.647 176.094 -0.051 0.000 1.120 17 V CA -2.692 59.573 62.300 -0.059 0.000 0.980 17 V CB 3.459 35.243 31.823 -0.065 0.000 1.033 17 V HN 0.654 8.794 8.190 -0.082 0.000 0.429 18 E N 1.209 121.385 120.200 -0.040 0.000 2.250 18 E HA 0.550 nan 4.350 nan 0.000 0.265 18 E C -1.204 175.377 176.600 -0.032 0.000 1.033 18 E CA -3.894 52.486 56.400 -0.033 0.000 0.888 18 E CB 0.066 29.751 29.700 -0.025 0.000 1.151 18 E HN -0.200 8.583 8.360 -0.037 -0.446 0.412 19 P HA -0.102 nan 4.420 nan 0.000 0.218 19 P C 0.527 177.817 177.300 -0.017 0.000 1.148 19 P CA 2.540 65.627 63.100 -0.022 0.000 0.822 19 P CB 0.211 31.903 31.700 -0.014 0.000 0.784 20 S N -5.426 110.265 115.700 -0.015 0.000 2.631 20 S HA -0.065 nan 4.470 nan 0.000 0.217 20 S C -0.338 174.255 174.600 -0.011 0.000 0.958 20 S CA 0.569 58.763 58.200 -0.011 0.000 0.920 20 S CB -0.645 62.549 63.200 -0.010 0.000 0.776 20 S HN -0.239 8.032 8.310 -0.016 0.030 0.517 21 D N 4.299 124.689 120.400 -0.017 0.000 2.383 21 D HA 0.028 nan 4.640 nan 0.000 0.252 21 D C -0.955 175.339 176.300 -0.010 0.000 1.166 21 D CA 1.186 55.175 54.000 -0.018 0.000 0.879 21 D CB 1.214 41.996 40.800 -0.029 0.000 1.164 21 D HN -0.313 7.838 8.370 -0.022 0.206 0.462 22 T N 1.648 116.199 114.554 -0.004 0.000 2.913 22 T HA 0.266 nan 4.350 nan 0.000 0.297 22 T C 1.475 176.177 174.700 0.003 0.000 1.029 22 T CA -0.662 61.442 62.100 0.007 0.000 1.104 22 T CB 0.908 69.781 68.868 0.008 0.000 0.964 22 T HN 0.157 8.393 8.240 -0.007 0.000 0.532 23 I N 3.188 123.769 120.570 0.018 0.000 2.208 23 I HA -0.466 nan 4.170 nan 0.000 0.245 23 I C 1.439 177.556 176.117 0.001 0.000 1.097 23 I CA 2.421 63.724 61.300 0.006 0.000 1.363 23 I CB -1.665 36.350 38.000 0.025 0.000 1.051 23 I HN 1.058 9.291 8.210 0.038 0.000 0.413 24 E N 0.167 120.372 120.200 0.009 0.000 2.085 24 E HA -0.473 nan 4.350 nan 0.000 0.194 24 E C 2.062 178.660 176.600 -0.002 0.000 0.994 24 E CA 3.809 60.212 56.400 0.005 0.000 0.801 24 E CB -0.635 29.070 29.700 0.009 0.000 0.743 24 E HN -0.187 8.176 8.360 0.016 0.007 0.453 25 N N -1.542 117.155 118.700 -0.005 0.000 2.244 25 N HA -0.194 nan 4.740 nan 0.000 0.183 25 N C 2.222 177.722 175.510 -0.016 0.000 1.016 25 N CA 2.855 55.899 53.050 -0.010 0.000 0.866 25 N CB -0.178 38.302 38.487 -0.011 0.000 0.980 25 N HN -0.056 8.229 8.380 -0.002 0.094 0.430 26 V N 1.483 121.385 119.914 -0.020 0.000 2.343 26 V HA -0.489 nan 4.120 nan 0.000 0.247 26 V C 1.958 178.037 176.094 -0.025 0.000 1.051 26 V CA 4.288 66.570 62.300 -0.030 0.000 1.036 26 V CB -0.976 30.823 31.823 -0.040 0.000 0.654 26 V HN 0.086 8.150 8.190 -0.017 0.116 0.451 27 K N -1.123 119.267 120.400 -0.017 0.000 2.063 27 K HA -0.401 nan 4.320 nan 0.000 0.208 27 K C 2.069 178.662 176.600 -0.011 0.000 1.048 27 K CA 3.670 59.950 56.287 -0.012 0.000 0.928 27 K CB -0.403 32.094 32.500 -0.006 0.000 0.713 27 K HN 0.062 8.226 8.250 -0.015 0.077 0.442 28 A N -1.007 121.806 122.820 -0.011 0.000 1.902 28 A HA -0.235 nan 4.320 nan 0.000 0.217 28 A C 2.118 179.693 177.584 -0.014 0.000 1.181 28 A CA 3.138 55.169 52.037 -0.011 0.000 0.623 28 A CB -0.873 18.122 19.000 -0.010 0.000 0.818 28 A HN -0.371 7.681 8.150 -0.011 0.092 0.443 29 K N -1.420 118.968 120.400 -0.019 0.000 2.097 29 K HA -0.311 nan 4.320 nan 0.000 0.206 29 K C 2.516 179.102 176.600 -0.024 0.000 1.049 29 K CA 3.093 59.365 56.287 -0.024 0.000 0.933 29 K CB -0.101 32.380 32.500 -0.032 0.000 0.717 29 K HN -0.428 7.724 8.250 -0.020 0.086 0.442 30 I N -0.281 120.276 120.570 -0.022 0.000 2.252 30 I HA -0.515 nan 4.170 nan 0.000 0.245 30 I C 1.429 177.539 176.117 -0.012 0.000 1.102 30 I CA 3.937 65.226 61.300 -0.018 0.000 1.385 30 I CB -0.118 37.873 38.000 -0.015 0.000 1.064 30 I HN -0.091 8.003 8.210 -0.021 0.103 0.414 31 Q N 0.344 120.138 119.800 -0.010 0.000 2.167 31 Q HA -0.319 nan 4.340 nan 0.000 0.202 31 Q C 1.608 177.603 176.000 -0.008 0.000 0.970 31 Q CA 3.197 58.996 55.803 -0.007 0.000 0.855 31 Q CB -0.188 28.547 28.738 -0.005 0.000 0.911 31 Q HN -0.055 8.209 8.270 -0.011 0.000 0.438 32 D N -1.192 119.202 120.400 -0.011 0.000 2.149 32 D HA -0.216 nan 4.640 nan 0.000 0.198 32 D C 0.904 177.197 176.300 -0.011 0.000 0.990 32 D CA 2.369 56.363 54.000 -0.011 0.000 0.839 32 D CB 0.341 41.133 40.800 -0.014 0.000 0.948 32 D HN -0.096 8.154 8.370 -0.012 0.112 0.460 33 K N -3.242 117.150 120.400 -0.013 0.000 2.214 33 K HA 0.068 nan 4.320 nan 0.000 0.201 33 K C 1.743 178.338 176.600 -0.008 0.000 1.049 33 K CA 1.208 57.488 56.287 -0.012 0.000 0.978 33 K CB 0.988 33.478 32.500 -0.017 0.000 0.842 33 K HN -0.774 7.453 8.250 -0.014 0.014 0.474 34 E N -1.605 118.591 120.200 -0.007 0.000 2.038 34 E HA -0.020 nan 4.350 nan 0.000 0.190 34 E C 0.854 177.453 176.600 -0.002 0.000 0.967 34 E CA 1.011 57.410 56.400 -0.003 0.000 0.816 34 E CB 1.276 30.975 29.700 -0.001 0.000 0.784 34 E HN 0.091 8.446 8.360 -0.009 0.000 0.456 35 G N -2.885 105.914 108.800 -0.002 0.000 2.227 35 G HA2 -0.338 nan 3.960 nan 0.000 0.168 35 G HA3 -0.338 nan 3.960 nan 0.000 0.168 35 G C -0.592 174.308 174.900 0.000 0.000 1.006 35 G CA -0.300 44.800 45.100 -0.001 0.000 0.684 35 G HN -0.521 7.707 8.290 -0.003 0.060 0.489 36 I N 3.074 123.645 120.570 0.001 0.000 2.587 36 I HA -0.078 nan 4.170 nan 0.000 0.284 36 I C -1.890 174.228 176.117 0.002 0.000 1.134 36 I CA -1.963 59.338 61.300 0.003 0.000 1.410 36 I CB 0.284 38.287 38.000 0.004 0.000 1.392 36 I HN -0.381 7.829 8.210 0.000 0.000 0.545 37 P HA 0.129 nan 4.420 nan 0.000 0.265 37 P C -1.334 175.968 177.300 0.003 0.000 1.193 37 P CA -1.236 61.865 63.100 0.002 0.000 0.765 37 P CB 0.069 31.771 31.700 0.003 0.000 0.823 38 P HA -0.226 nan 4.420 nan 0.000 0.219 38 P C 1.397 178.700 177.300 0.005 0.000 1.146 38 P CA 2.409 65.511 63.100 0.003 0.000 0.808 38 P CB 0.107 31.808 31.700 0.002 0.000 0.779 39 D N -4.051 116.353 120.400 0.005 0.000 2.219 39 D HA -0.178 nan 4.640 nan 0.000 0.205 39 D C 0.673 176.978 176.300 0.008 0.000 0.970 39 D CA 2.675 56.679 54.000 0.007 0.000 0.851 39 D CB -0.171 40.633 40.800 0.006 0.000 0.943 39 D HN 0.463 8.802 8.370 0.004 0.033 0.488 40 Q N -3.635 116.169 119.800 0.007 0.000 2.247 40 Q HA 0.100 nan 4.340 nan 0.000 0.204 40 Q C -0.270 175.736 176.000 0.009 0.000 0.872 40 Q CA -1.084 54.724 55.803 0.008 0.000 0.951 40 Q CB 0.677 29.419 28.738 0.007 0.000 1.099 40 Q HN -0.418 7.705 8.270 0.006 0.151 0.501 41 Q N 0.801 120.606 119.800 0.009 0.000 2.421 41 Q HA 0.169 nan 4.340 nan 0.000 0.242 41 Q C -1.152 174.854 176.000 0.011 0.000 1.024 41 Q CA -0.516 55.293 55.803 0.009 0.000 0.891 41 Q CB 0.459 29.200 28.738 0.005 0.000 1.222 41 Q HN -0.561 7.502 8.270 0.008 0.211 0.483 42 R N 7.286 127.795 120.500 0.015 0.000 2.278 42 R HA 0.252 nan 4.340 nan 0.000 0.322 42 R C -2.153 174.160 176.300 0.021 0.000 1.058 42 R CA -1.441 54.669 56.100 0.016 0.000 0.991 42 R CB 1.049 31.360 30.300 0.018 0.000 1.140 42 R HN 0.580 8.860 8.270 0.017 0.000 0.518 43 L N 7.069 128.298 121.223 0.011 0.000 2.315 43 L HA 0.338 nan 4.340 nan 0.000 0.283 43 L C -1.297 175.583 176.870 0.017 0.000 1.089 43 L CA -0.124 54.723 54.840 0.012 0.000 0.833 43 L CB 0.800 42.847 42.059 -0.020 0.000 1.170 43 L HN 0.476 8.708 8.230 0.003 0.000 0.442 44 I N 4.265 124.875 120.570 0.068 0.000 2.378 44 I HA 0.657 nan 4.170 nan 0.000 0.291 44 I C -1.970 174.250 176.117 0.171 0.000 0.992 44 I CA -2.196 59.153 61.300 0.082 0.000 1.154 44 I CB 0.675 38.718 38.000 0.072 0.000 1.315 44 I HN 0.953 9.112 8.210 0.096 0.108 0.448 45 F N 8.037 127.950 119.950 -0.062 0.000 2.539 45 F HA 0.353 nan 4.527 nan 0.000 0.328 45 F C -1.320 174.477 175.800 -0.006 0.000 1.148 45 F CA -1.348 56.627 58.000 -0.043 0.000 0.940 45 F CB 2.714 41.622 39.000 -0.153 0.000 1.194 45 F HN 0.986 9.231 8.300 0.088 0.107 0.438 46 A N 7.412 129.913 122.820 -0.533 0.000 2.826 46 A HA -0.363 nan 4.320 nan 0.000 0.274 46 A C -0.530 176.926 177.584 -0.213 0.000 1.443 46 A CA 1.110 52.857 52.037 -0.484 0.000 0.833 46 A CB -1.927 16.598 19.000 -0.791 0.000 1.023 46 A HN 0.992 8.960 8.150 -0.304 0.000 0.600 47 G N -5.885 102.845 108.800 -0.117 0.000 2.217 47 G HA2 -0.359 nan 3.960 nan 0.000 0.246 47 G HA3 -0.359 nan 3.960 nan 0.000 0.246 47 G C -0.328 174.561 174.900 -0.018 0.000 0.990 47 G CA -0.104 44.959 45.100 -0.062 0.000 0.627 47 G HN 0.242 8.445 8.290 -0.092 0.032 0.522 48 K N 1.415 121.814 120.400 -0.002 0.000 2.123 48 K HA 0.205 nan 4.320 nan 0.000 0.259 48 K C -1.253 175.362 176.600 0.025 0.000 0.960 48 K CA -1.126 55.201 56.287 0.066 0.000 0.872 48 K CB 1.269 33.884 32.500 0.192 0.000 1.079 48 K HN -0.203 7.823 8.250 -0.047 0.196 0.440 49 Q N 3.086 122.915 119.800 0.048 0.000 2.267 49 Q HA 0.352 nan 4.340 nan 0.000 0.255 49 Q C -0.386 175.596 176.000 -0.031 0.000 0.923 49 Q CA -0.667 55.143 55.803 0.011 0.000 0.925 49 Q CB 1.035 29.797 28.738 0.040 0.000 1.195 49 Q HN 0.439 8.762 8.270 0.089 0.000 0.417 50 L N 7.661 128.798 121.223 -0.144 0.000 2.385 50 L HA -0.052 nan 4.340 nan 0.000 0.281 50 L C -0.837 176.060 176.870 0.044 0.000 1.106 50 L CA 0.031 54.746 54.840 -0.207 0.000 0.856 50 L CB -0.911 40.996 42.059 -0.253 0.000 1.186 50 L HN 0.304 8.470 8.230 -0.107 0.000 0.453 51 E N 5.221 125.546 120.200 0.208 0.000 2.360 51 E HA -0.061 nan 4.350 nan 0.000 0.269 51 E C 0.812 177.477 176.600 0.108 0.000 1.022 51 E CA -0.095 56.395 56.400 0.150 0.000 0.887 51 E CB 1.804 31.604 29.700 0.165 0.000 0.990 51 E HN -0.027 8.595 8.360 0.437 0.000 0.426 52 D N 7.430 127.868 120.400 0.064 0.000 2.133 52 D HA -0.290 nan 4.640 nan 0.000 0.195 52 D C 1.411 177.737 176.300 0.044 0.000 0.997 52 D CA 3.919 57.945 54.000 0.043 0.000 0.840 52 D CB -0.125 40.692 40.800 0.029 0.000 0.947 52 D HN 0.493 8.897 8.370 0.056 0.000 0.452 53 G N -3.425 105.403 108.800 0.048 0.000 3.026 53 G HA2 -0.103 nan 3.960 nan 0.000 0.208 53 G HA3 -0.103 nan 3.960 nan 0.000 0.208 53 G C -0.406 174.520 174.900 0.043 0.000 1.169 53 G CA -0.234 44.888 45.100 0.036 0.000 0.788 53 G HN -0.484 8.039 8.290 0.052 -0.202 0.533 54 R N -0.290 120.257 120.500 0.078 0.000 2.596 54 R HA 0.664 nan 4.340 nan 0.000 0.267 54 R C -1.077 175.279 176.300 0.093 0.000 1.026 54 R CA -2.460 53.694 56.100 0.091 0.000 1.087 54 R CB 1.873 32.291 30.300 0.196 0.000 1.132 54 R HN -0.284 7.844 8.270 0.098 0.201 0.531 55 T N -4.480 110.118 114.554 0.073 0.000 2.919 55 T HA 0.765 nan 4.350 nan 0.000 0.282 55 T C 1.024 175.772 174.700 0.081 0.000 1.020 55 T CA -2.118 60.013 62.100 0.052 0.000 0.994 55 T CB 2.681 71.559 68.868 0.017 0.000 1.180 55 T HN 0.347 8.982 8.240 0.044 -0.368 0.566 56 L N -2.340 118.898 121.223 0.024 0.000 2.376 56 L HA -0.028 nan 4.340 nan 0.000 0.219 56 L C 1.706 178.584 176.870 0.012 0.000 1.133 56 L CA 2.518 57.354 54.840 -0.007 0.000 0.816 56 L CB -0.438 41.583 42.059 -0.064 0.000 0.933 56 L HN 0.036 8.268 8.230 0.004 0.000 0.449 57 S N -0.007 115.701 115.700 0.013 0.000 2.436 57 S HA -0.144 nan 4.470 nan 0.000 0.228 57 S C 2.377 176.980 174.600 0.005 0.000 1.014 57 S CA 2.883 61.088 58.200 0.008 0.000 0.950 57 S CB -0.835 62.364 63.200 -0.002 0.000 0.784 57 S HN -0.419 7.854 8.310 0.011 0.044 0.504 58 D N 3.690 124.082 120.400 -0.013 0.000 2.092 58 D HA -0.217 nan 4.640 nan 0.000 0.193 58 D C 1.404 177.609 176.300 -0.158 0.000 0.994 58 D CA 3.297 57.220 54.000 -0.129 0.000 0.828 58 D CB -0.019 40.635 40.800 -0.243 0.000 0.963 58 D HN -0.583 7.668 8.370 0.012 0.127 0.450 59 Y N -5.351 114.972 120.300 0.038 0.000 2.490 59 Y HA 0.075 nan 4.550 nan 0.000 0.281 59 Y C -0.782 175.215 175.900 0.161 0.000 1.174 59 Y CA -0.363 57.815 58.100 0.129 0.000 1.295 59 Y CB -0.079 38.490 38.460 0.183 0.000 1.062 59 Y HN -0.674 7.747 8.280 0.235 0.000 0.522 60 N N 0.004 118.806 118.700 0.170 0.000 2.681 60 N HA -0.348 nan 4.740 nan 0.000 0.259 60 N C -0.715 174.872 175.510 0.130 0.000 1.066 60 N CA 0.958 54.086 53.050 0.131 0.000 0.717 60 N CB -0.809 37.763 38.487 0.141 0.000 0.885 60 N HN -0.521 7.706 8.380 0.107 0.216 0.547 61 I N 0.451 121.013 120.570 -0.013 0.000 2.325 61 I HA -0.018 nan 4.170 nan 0.000 0.291 61 I C -1.235 174.851 176.117 -0.052 0.000 1.019 61 I CA 0.351 61.556 61.300 -0.158 0.000 1.302 61 I CB 0.006 37.746 38.000 -0.434 0.000 1.401 61 I HN 0.373 8.574 8.210 -0.016 0.000 0.485 62 Q N 6.810 126.617 119.800 0.012 0.000 2.239 62 Q HA 0.259 nan 4.340 nan 0.000 0.193 62 Q C -0.494 175.515 176.000 0.015 0.000 1.004 62 Q CA -1.614 54.204 55.803 0.025 0.000 1.040 62 Q CB 1.822 30.595 28.738 0.058 0.000 1.149 62 Q HN 0.138 8.445 8.270 0.062 0.000 0.535 63 K N -2.126 118.289 120.400 0.025 0.000 2.168 63 K HA -0.109 nan 4.320 nan 0.000 0.258 63 K C -0.135 176.512 176.600 0.077 0.000 1.010 63 K CA 0.568 56.870 56.287 0.025 0.000 0.929 63 K CB 0.028 32.538 32.500 0.016 0.000 0.998 63 K HN 0.030 8.297 8.250 0.028 0.000 0.479 64 E N -1.960 118.304 120.200 0.107 0.000 3.673 64 E HA -0.394 nan 4.350 nan 0.000 0.309 64 E C -0.623 176.157 176.600 0.301 0.000 0.819 64 E CA 1.724 58.300 56.400 0.293 0.000 1.111 64 E CB -1.124 28.743 29.700 0.278 0.000 1.561 64 E HN 0.664 8.942 8.360 0.035 0.104 0.450 65 S N -0.407 115.398 115.700 0.174 0.000 2.516 65 S HA -0.048 nan 4.470 nan 0.000 0.282 65 S C -0.782 173.929 174.600 0.184 0.000 1.286 65 S CA 1.677 59.980 58.200 0.172 0.000 1.066 65 S CB 0.842 64.103 63.200 0.102 0.000 0.884 65 S HN -0.713 7.585 8.310 0.106 0.075 0.491 66 T N 6.949 121.599 114.554 0.160 0.000 2.727 66 T HA 0.325 nan 4.350 nan 0.000 0.298 66 T C -0.401 174.293 174.700 -0.010 0.000 0.942 66 T CA -0.276 61.864 62.100 0.066 0.000 0.997 66 T CB -0.210 68.630 68.868 -0.047 0.000 0.917 66 T HN 0.104 8.439 8.240 0.158 0.000 0.487 67 L N 6.145 127.354 121.223 -0.023 0.000 2.343 67 L HA 0.417 nan 4.340 nan 0.000 0.275 67 L C -0.526 176.248 176.870 -0.160 0.000 1.056 67 L CA -1.082 53.754 54.840 -0.008 0.000 0.804 67 L CB 1.619 43.685 42.059 0.013 0.000 1.203 67 L HN 0.939 9.069 8.230 0.007 0.104 0.440 68 H N 1.198 120.312 119.070 0.073 0.000 2.556 68 H HA 0.424 nan 4.556 nan 0.000 0.310 68 H C -1.560 173.785 175.328 0.028 0.000 1.057 68 H CA -0.912 55.162 56.048 0.042 0.000 1.264 68 H CB 1.190 30.968 29.762 0.028 0.000 1.404 68 H HN 0.494 8.884 8.280 0.183 0.000 0.462 69 L N 6.891 128.180 121.223 0.109 0.000 2.255 69 L HA 0.340 nan 4.340 nan 0.000 0.289 69 L C -2.376 174.532 176.870 0.064 0.000 1.046 69 L CA -1.112 53.767 54.840 0.066 0.000 0.816 69 L CB 0.997 43.078 42.059 0.037 0.000 1.197 69 L HN 0.676 8.851 8.230 0.094 0.112 0.427 70 V N 8.132 128.077 119.914 0.052 0.000 2.407 70 V HA 0.260 nan 4.120 nan 0.000 0.278 70 V C -1.049 175.060 176.094 0.025 0.000 1.037 70 V CA -0.945 61.377 62.300 0.037 0.000 0.900 70 V CB 1.126 32.966 31.823 0.028 0.000 0.983 70 V HN 0.866 8.985 8.190 0.050 0.101 0.459 71 L N 6.675 127.911 121.223 0.021 0.000 2.276 71 L HA 0.233 nan 4.340 nan 0.000 0.286 71 L C -0.699 176.178 176.870 0.012 0.000 1.061 71 L CA -0.499 54.350 54.840 0.016 0.000 0.807 71 L CB 0.621 42.689 42.059 0.014 0.000 1.177 71 L HN 0.322 8.565 8.230 0.022 0.000 0.429 72 R N 6.137 126.643 120.500 0.011 0.000 2.391 72 R HA 0.112 nan 4.340 nan 0.000 0.310 72 R C -1.196 175.109 176.300 0.008 0.000 1.174 72 R CA -1.108 54.998 56.100 0.009 0.000 1.118 72 R CB 0.006 30.312 30.300 0.010 0.000 1.134 72 R HN 0.293 8.441 8.270 0.011 0.128 0.524 73 L N 5.075 126.303 121.223 0.007 0.000 2.369 73 L HA -0.041 nan 4.340 nan 0.000 0.279 73 L C 0.187 177.061 176.870 0.005 0.000 1.108 73 L CA -0.069 54.775 54.840 0.006 0.000 0.852 73 L CB 0.351 42.414 42.059 0.006 0.000 1.169 73 L HN 0.178 8.412 8.230 0.007 0.000 0.452 74 R N 7.218 127.721 120.500 0.005 0.000 3.070 74 R HA 0.078 nan 4.340 nan 0.000 0.252 74 R C -0.242 176.061 176.300 0.004 0.000 1.370 74 R CA -0.032 56.071 56.100 0.005 0.000 1.482 74 R CB -0.772 29.531 30.300 0.005 0.000 1.220 74 R HN 0.677 8.950 8.270 0.005 0.000 0.622 75 G N 0.910 109.712 108.800 0.004 0.000 5.482 75 G HA2 0.071 nan 3.960 nan 0.000 0.208 75 G HA3 0.071 nan 3.960 nan 0.000 0.208 75 G C -1.254 173.648 174.900 0.003 0.000 0.756 75 G CA 0.342 45.444 45.100 0.003 0.000 0.682 75 G HN 0.132 8.425 8.290 0.004 0.000 0.405 76 C N 0.000 119.302 119.300 0.003 0.000 2.653 76 C HA 0.000 nan 4.460 nan 0.000 0.325 76 C CA 0.000 59.020 59.018 0.003 0.000 1.963 76 C CB 0.000 27.742 27.740 0.003 0.000 2.134 76 C HN 0.000 8.232 8.230 0.003 0.000 0.568