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 2rkf_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPF VTVKIAGQLM EALLDTGADD TILEEMSLPG RWTPKVVGGI DATA SEQUENCE GGFMKVRQYD QILVEICGHK VIGTVLVGPT PANIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.102 63.100 0.004 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 Q N 0.440 120.249 119.800 0.016 0.000 2.256 2 Q HA 0.698 5.046 4.340 0.013 0.000 0.257 2 Q C -0.928 175.091 176.000 0.032 0.000 0.936 2 Q CA -0.731 55.085 55.803 0.023 0.000 0.903 2 Q CB 1.100 29.854 28.738 0.026 0.000 1.263 2 Q HN 0.371 nan 8.270 nan 0.000 0.440 3 I N 3.583 124.174 120.570 0.034 0.000 2.439 3 I HA 0.255 4.433 4.170 0.013 0.000 0.285 3 I C 0.244 176.391 176.117 0.050 0.000 1.021 3 I CA -0.698 60.627 61.300 0.041 0.000 1.091 3 I CB 1.923 39.938 38.000 0.025 0.000 1.242 3 I HN 0.718 nan 8.210 nan 0.000 0.439 4 T N 3.481 118.088 114.554 0.088 0.000 2.788 4 T HA 0.508 4.865 4.350 0.013 0.000 0.280 4 T C 0.430 175.170 174.700 0.067 0.000 0.984 4 T CA -0.574 61.593 62.100 0.112 0.000 0.972 4 T CB 1.473 70.496 68.868 0.258 0.000 1.039 4 T HN 0.480 nan 8.240 nan 0.000 0.530 5 L N -0.503 120.688 121.223 -0.054 0.000 3.066 5 L HA 0.333 4.681 4.340 0.013 0.000 0.265 5 L C 0.890 177.632 176.870 -0.213 0.000 1.232 5 L CA -0.532 54.222 54.840 -0.144 0.000 1.031 5 L CB -0.113 41.824 42.059 -0.203 0.000 1.379 5 L HN 0.743 nan 8.230 nan 0.000 0.563 6 W N 0.670 121.967 121.300 -0.004 0.000 2.425 6 W HA -0.023 4.646 4.660 0.013 0.000 0.277 6 W C 1.138 177.660 176.519 0.005 0.000 1.231 6 W CA 0.413 57.758 57.345 0.000 0.000 1.248 6 W CB 0.040 29.504 29.460 0.005 0.000 1.117 6 W HN 0.213 nan 8.180 nan 0.000 0.568 7 Q N -0.516 119.397 119.800 0.188 0.000 2.445 7 Q HA 0.411 4.758 4.340 0.013 0.000 0.281 7 Q C -0.199 175.834 176.000 0.055 0.000 1.101 7 Q CA -1.208 54.671 55.803 0.127 0.000 0.833 7 Q CB 1.641 30.466 28.738 0.146 0.000 1.416 7 Q HN -0.165 nan 8.270 nan 0.000 0.451 8 R N 2.095 122.625 120.500 0.049 0.000 2.522 8 R HA 0.092 4.439 4.340 0.013 0.000 0.284 8 R C -1.969 174.258 176.300 -0.121 0.000 1.032 8 R CA -1.051 54.996 56.100 -0.089 0.000 1.049 8 R CB -0.079 30.140 30.300 -0.135 0.000 0.956 8 R HN 0.303 nan 8.270 nan 0.000 0.422 9 P HA 0.029 nan 4.420 nan 0.000 0.237 9 P C -0.902 176.280 177.300 -0.197 0.000 1.788 9 P CA 0.067 63.085 63.100 -0.137 0.000 1.061 9 P CB -0.069 31.561 31.700 -0.117 0.000 1.967 10 F N 2.050 122.005 119.950 0.008 0.000 2.399 10 F HA 0.264 4.798 4.527 0.011 0.000 0.342 10 F C 1.255 177.060 175.800 0.008 0.000 1.106 10 F CA -0.182 57.821 58.000 0.006 0.000 1.196 10 F CB 1.163 40.166 39.000 0.006 0.000 1.163 10 F HN 0.084 nan 8.300 nan 0.000 0.547 11 V N -1.118 118.930 119.914 0.223 0.000 3.040 11 V HA 0.653 4.781 4.120 0.013 0.000 0.312 11 V C -0.395 175.770 176.094 0.118 0.000 1.115 11 V CA -0.891 61.488 62.300 0.131 0.000 0.998 11 V CB 1.488 33.358 31.823 0.079 0.000 1.042 11 V HN 0.627 nan 8.190 nan 0.000 0.433 12 T N 2.776 117.375 114.554 0.075 0.000 2.806 12 T HA 0.632 4.990 4.350 0.013 0.000 0.290 12 T C -0.114 174.613 174.700 0.046 0.000 0.966 12 T CA -0.032 62.098 62.100 0.050 0.000 1.060 12 T CB 1.117 70.003 68.868 0.030 0.000 0.927 12 T HN 1.445 nan 8.240 nan 0.000 0.485 13 V N 1.321 121.257 119.914 0.037 0.000 2.914 13 V HA 0.804 4.932 4.120 0.013 0.000 0.314 13 V C -0.838 175.263 176.094 0.012 0.000 1.084 13 V CA -1.144 61.173 62.300 0.029 0.000 0.963 13 V CB 2.083 33.925 31.823 0.031 0.000 1.025 13 V HN 0.795 nan 8.190 nan 0.000 0.432 14 K N 3.501 123.905 120.400 0.006 0.000 2.376 14 K HA 0.800 5.127 4.320 0.013 0.000 0.257 14 K C -1.739 174.854 176.600 -0.013 0.000 0.939 14 K CA -0.747 55.537 56.287 -0.005 0.000 0.809 14 K CB 1.744 34.241 32.500 -0.004 0.000 1.121 14 K HN 0.874 nan 8.250 nan 0.000 0.425 15 I N 3.123 123.680 120.570 -0.023 0.000 2.571 15 I HA 0.276 4.453 4.170 0.013 0.000 0.289 15 I C -0.177 175.913 176.117 -0.045 0.000 1.115 15 I CA -0.677 60.602 61.300 -0.035 0.000 1.045 15 I CB 2.089 40.063 38.000 -0.043 0.000 1.238 15 I HN 0.892 nan 8.210 nan 0.000 0.424 16 A N 4.558 127.351 122.820 -0.045 0.000 2.640 16 A HA -0.038 4.290 4.320 0.013 0.000 0.300 16 A C 1.498 179.060 177.584 -0.037 0.000 1.499 16 A CA 1.209 53.218 52.037 -0.046 0.000 0.759 16 A CB -1.848 17.110 19.000 -0.070 0.000 1.048 16 A HN 2.094 nan 8.150 nan 0.000 0.450 17 G N -2.313 106.470 108.800 -0.028 0.000 2.189 17 G HA2 -0.285 3.682 3.960 0.013 0.000 0.267 17 G HA3 -0.285 3.682 3.960 0.013 0.000 0.267 17 G C 0.027 174.914 174.900 -0.023 0.000 0.975 17 G CA 1.164 46.251 45.100 -0.022 0.000 0.644 17 G HN 1.402 nan 8.290 nan 0.000 0.537 18 Q N -0.450 119.333 119.800 -0.028 0.000 2.274 18 Q HA 0.740 5.088 4.340 0.013 0.000 0.260 18 Q C 0.170 176.156 176.000 -0.022 0.000 0.974 18 Q CA -0.677 55.109 55.803 -0.027 0.000 0.876 18 Q CB 1.817 30.534 28.738 -0.036 0.000 1.297 18 Q HN 0.366 nan 8.270 nan 0.000 0.446 19 L N 3.774 124.985 121.223 -0.019 0.000 2.322 19 L HA 0.679 5.026 4.340 0.013 0.000 0.279 19 L C -0.089 176.771 176.870 -0.017 0.000 1.036 19 L CA -0.567 54.264 54.840 -0.014 0.000 0.807 19 L CB 0.861 42.912 42.059 -0.013 0.000 1.226 19 L HN 0.677 nan 8.230 nan 0.000 0.433 20 M N 0.104 119.699 119.600 -0.009 0.000 2.773 20 M HA 0.566 5.053 4.480 0.013 0.000 0.270 20 M C -1.876 174.428 176.300 0.006 0.000 1.238 20 M CA -0.892 54.402 55.300 -0.011 0.000 0.832 20 M CB 2.635 35.231 32.600 -0.008 0.000 1.672 20 M HN 0.393 nan 8.290 nan 0.000 0.480 21 E N 0.514 120.714 120.200 0.001 0.000 2.212 21 E HA 0.849 5.207 4.350 0.013 0.000 0.270 21 E C -1.164 175.541 176.600 0.174 0.000 0.956 21 E CA -0.947 55.487 56.400 0.056 0.000 0.825 21 E CB 2.441 32.093 29.700 -0.080 0.000 1.167 21 E HN 0.748 nan 8.360 nan 0.000 0.400 22 A N 2.291 125.287 122.820 0.294 0.000 2.539 22 A HA 0.506 4.833 4.320 0.013 0.000 0.296 22 A C -1.274 176.426 177.584 0.193 0.000 1.073 22 A CA -0.703 51.488 52.037 0.257 0.000 0.700 22 A CB 0.991 20.058 19.000 0.111 0.000 1.296 22 A HN 0.546 nan 8.150 nan 0.000 0.405 23 L N 1.854 123.055 121.223 -0.038 0.000 2.319 23 L HA 0.276 4.624 4.340 0.013 0.000 0.280 23 L C -0.497 176.276 176.870 -0.163 0.000 1.099 23 L CA -0.341 54.297 54.840 -0.337 0.000 0.828 23 L CB 0.809 42.634 42.059 -0.389 0.000 1.150 23 L HN 0.598 nan 8.230 nan 0.000 0.442 24 L N 4.174 125.305 121.223 -0.152 0.000 2.456 24 L HA 0.133 4.481 4.340 0.013 0.000 0.277 24 L C -0.230 176.575 176.870 -0.107 0.000 1.124 24 L CA 0.191 54.977 54.840 -0.090 0.000 0.880 24 L CB 0.184 42.206 42.059 -0.063 0.000 1.192 24 L HN 0.525 nan 8.230 nan 0.000 0.463 25 D N 1.781 122.132 120.400 -0.083 0.000 2.389 25 D HA 0.108 4.755 4.640 0.013 0.000 0.256 25 D C 1.111 177.371 176.300 -0.065 0.000 1.239 25 D CA -0.421 53.527 54.000 -0.087 0.000 0.925 25 D CB 1.408 42.156 40.800 -0.086 0.000 1.145 25 D HN 0.559 nan 8.370 nan 0.000 0.542 26 T N -0.215 114.299 114.554 -0.067 0.000 3.007 26 T HA 0.011 4.368 4.350 0.013 0.000 0.270 26 T C 1.723 176.390 174.700 -0.056 0.000 1.107 26 T CA 0.770 62.837 62.100 -0.055 0.000 1.118 26 T CB 0.005 68.838 68.868 -0.058 0.000 0.889 26 T HN 0.309 nan 8.240 nan 0.000 0.506 27 G N 0.639 109.399 108.800 -0.065 0.000 2.920 27 G HA2 0.496 4.463 3.960 0.013 0.000 0.208 27 G HA3 0.496 4.463 3.960 0.013 0.000 0.208 27 G C 0.388 175.256 174.900 -0.055 0.000 1.159 27 G CA 0.026 45.089 45.100 -0.062 0.000 0.784 27 G HN 0.827 nan 8.290 nan 0.000 0.535 28 A N 0.310 123.100 122.820 -0.051 0.000 2.287 28 A HA 0.549 4.877 4.320 0.013 0.000 0.317 28 A C 0.579 178.142 177.584 -0.034 0.000 1.220 28 A CA -0.518 51.492 52.037 -0.045 0.000 0.835 28 A CB 1.002 19.975 19.000 -0.045 0.000 1.180 28 A HN 0.028 nan 8.150 nan 0.000 0.500 29 D N 0.895 121.276 120.400 -0.033 0.000 2.144 29 D HA -0.031 4.616 4.640 0.013 0.000 0.200 29 D C -0.036 176.255 176.300 -0.014 0.000 0.978 29 D CA 1.567 55.554 54.000 -0.022 0.000 0.833 29 D CB 0.276 41.063 40.800 -0.023 0.000 0.961 29 D HN 0.611 nan 8.370 nan 0.000 0.470 30 D N -0.852 119.537 120.400 -0.017 0.000 2.450 30 D HA 0.303 4.950 4.640 0.013 0.000 0.238 30 D C -0.421 175.875 176.300 -0.007 0.000 1.020 30 D CA -0.360 53.636 54.000 -0.007 0.000 1.010 30 D CB 1.632 42.428 40.800 -0.007 0.000 1.342 30 D HN -0.286 nan 8.370 nan 0.000 0.530 31 T N 0.907 115.464 114.554 0.005 0.000 2.794 31 T HA 0.586 4.943 4.350 0.013 0.000 0.280 31 T C -0.131 174.575 174.700 0.010 0.000 0.987 31 T CA -0.437 61.667 62.100 0.007 0.000 0.993 31 T CB 0.610 69.487 68.868 0.015 0.000 0.939 31 T HN 0.231 nan 8.240 nan 0.000 0.449 32 I N 4.296 124.868 120.570 0.004 0.000 2.499 32 I HA 0.567 4.745 4.170 0.013 0.000 0.288 32 I C -1.607 174.513 176.117 0.006 0.000 1.048 32 I CA -1.046 60.258 61.300 0.005 0.000 1.062 32 I CB 0.995 38.992 38.000 -0.006 0.000 1.238 32 I HN 0.509 nan 8.210 nan 0.000 0.426 33 L N 6.227 127.452 121.223 0.003 0.000 2.341 33 L HA 0.520 4.868 4.340 0.013 0.000 0.267 33 L C -0.000 176.863 176.870 -0.012 0.000 1.009 33 L CA -0.867 53.971 54.840 -0.003 0.000 0.819 33 L CB 1.915 43.965 42.059 -0.015 0.000 1.323 33 L HN 0.568 nan 8.230 nan 0.000 0.425 34 E N 0.726 120.921 120.200 -0.010 0.000 2.438 34 E HA -0.060 4.298 4.350 0.013 0.000 0.261 34 E C -0.349 176.231 176.600 -0.033 0.000 1.103 34 E CA -0.104 56.287 56.400 -0.016 0.000 0.959 34 E CB 0.521 30.214 29.700 -0.011 0.000 0.958 34 E HN 0.364 nan 8.360 nan 0.000 0.447 35 E N 2.753 122.932 120.200 -0.036 0.000 2.868 35 E HA -0.101 4.257 4.350 0.013 0.000 0.246 35 E C -0.684 175.884 176.600 -0.053 0.000 0.962 35 E CA 0.902 57.273 56.400 -0.049 0.000 0.955 35 E CB -0.062 29.612 29.700 -0.044 0.000 0.903 35 E HN 0.402 nan 8.360 nan 0.000 0.524 36 M N 1.538 121.094 119.600 -0.073 0.000 2.683 36 M HA 0.454 4.941 4.480 0.013 0.000 0.274 36 M C -0.963 175.275 176.300 -0.103 0.000 1.272 36 M CA -0.907 54.344 55.300 -0.081 0.000 0.833 36 M CB 1.787 34.333 32.600 -0.090 0.000 1.708 36 M HN 0.253 nan 8.290 nan 0.000 0.463 37 S N 1.938 117.584 115.700 -0.091 0.000 2.411 37 S HA 0.588 5.066 4.470 0.013 0.000 0.304 37 S C -0.693 173.820 174.600 -0.146 0.000 1.098 37 S CA -0.692 57.455 58.200 -0.088 0.000 1.068 37 S CB -0.352 62.820 63.200 -0.047 0.000 1.032 37 S HN 0.636 nan 8.310 nan 0.000 0.511 38 L N 4.923 125.992 121.223 -0.256 0.000 2.307 38 L HA 0.538 4.885 4.340 0.013 0.000 0.284 38 L C -1.912 174.857 176.870 -0.168 0.000 1.023 38 L CA -2.246 52.373 54.840 -0.368 0.000 0.810 38 L CB 1.778 43.277 42.059 -0.933 0.000 1.231 38 L HN 0.494 nan 8.230 nan 0.000 0.423 39 P HA 0.370 nan 4.420 nan 0.000 0.274 39 P C -0.011 177.404 177.300 0.192 0.000 1.231 39 P CA 0.194 63.338 63.100 0.072 0.000 0.790 39 P CB 1.255 32.979 31.700 0.041 0.000 0.951 40 G N 1.100 110.037 108.800 0.228 0.000 2.712 40 G HA2 -0.149 3.819 3.960 0.013 0.000 0.683 40 G HA3 -0.149 3.819 3.960 0.013 0.000 0.683 40 G C -0.599 174.503 174.900 0.337 0.000 1.320 40 G CA -0.887 44.355 45.100 0.237 0.000 0.847 40 G HN 0.711 nan 8.290 nan 0.000 0.553 41 R N -0.286 120.312 120.500 0.163 0.000 2.758 41 R HA 0.377 4.724 4.340 0.013 0.000 0.263 41 R C 0.690 177.003 176.300 0.022 0.000 1.010 41 R CA 1.325 57.440 56.100 0.026 0.000 1.114 41 R CB 0.281 30.553 30.300 -0.047 0.000 0.985 41 R HN 0.765 nan 8.270 nan 0.000 0.439 42 W N -0.945 120.203 121.300 -0.254 0.000 3.042 42 W HA 0.430 5.097 4.660 0.012 0.000 0.342 42 W C -1.619 174.745 176.519 -0.258 0.000 1.240 42 W CA -0.934 56.127 57.345 -0.473 0.000 1.166 42 W CB 0.807 29.690 29.460 -0.961 0.000 1.469 42 W HN 0.311 nan 8.180 nan 0.000 0.579 43 T N 3.067 117.682 114.554 0.101 0.000 2.848 43 T HA 0.381 4.739 4.350 0.013 0.000 0.285 43 T C -2.606 172.275 174.700 0.302 0.000 0.995 43 T CA -1.307 60.813 62.100 0.033 0.000 0.970 43 T CB 1.928 70.794 68.868 -0.002 0.000 0.976 43 T HN 0.054 nan 8.240 nan 0.000 0.441 44 P HA 0.217 nan 4.420 nan 0.000 0.265 44 P C -0.578 176.824 177.300 0.171 0.000 1.193 44 P CA -0.151 63.149 63.100 0.333 0.000 0.765 44 P CB 0.815 32.645 31.700 0.217 0.000 0.823 45 K N 1.724 122.213 120.400 0.149 0.000 2.551 45 K HA 0.480 4.807 4.320 0.013 0.000 0.269 45 K C -1.432 175.229 176.600 0.102 0.000 0.949 45 K CA -0.951 55.398 56.287 0.104 0.000 0.849 45 K CB 2.439 34.987 32.500 0.080 0.000 1.411 45 K HN 0.262 nan 8.250 nan 0.000 0.432 46 V N 0.185 120.169 119.914 0.117 0.000 2.540 46 V HA 0.698 4.826 4.120 0.013 0.000 0.302 46 V C -0.365 175.756 176.094 0.044 0.000 1.035 46 V CA -0.904 61.488 62.300 0.152 0.000 0.873 46 V CB 1.127 33.152 31.823 0.336 0.000 0.992 46 V HN 0.464 nan 8.190 nan 0.000 0.428 47 V N 1.066 120.933 119.914 -0.080 0.000 2.513 47 V HA 0.991 5.118 4.120 0.013 0.000 0.299 47 V C 0.547 176.301 176.094 -0.566 0.000 1.035 47 V CA -0.147 62.006 62.300 -0.244 0.000 0.889 47 V CB 1.216 32.956 31.823 -0.138 0.000 0.988 47 V HN 1.270 nan 8.190 nan 0.000 0.440 48 G N 2.104 110.423 108.800 -0.802 0.000 2.370 48 G HA2 0.686 4.653 3.960 0.013 0.000 0.317 48 G HA3 0.686 4.653 3.960 0.013 0.000 0.317 48 G C -0.034 174.616 174.900 -0.416 0.000 1.162 48 G CA 0.036 44.518 45.100 -1.031 0.000 0.922 48 G HN 1.278 nan 8.290 nan 0.000 0.454 49 G N 0.889 109.535 108.800 -0.257 0.000 3.107 49 G HA2 0.563 4.530 3.960 0.013 0.000 0.232 49 G HA3 0.563 4.530 3.960 0.013 0.000 0.232 49 G C -0.072 174.787 174.900 -0.069 0.000 1.339 49 G CA -1.090 43.931 45.100 -0.131 0.000 1.033 49 G HN 0.645 nan 8.290 nan 0.000 0.567 50 I N 1.000 121.544 120.570 -0.043 0.000 2.692 50 I HA 0.261 4.438 4.170 0.013 0.000 0.284 50 I C 1.614 177.731 176.117 -0.002 0.000 1.159 50 I CA 1.729 63.019 61.300 -0.017 0.000 1.423 50 I CB 0.935 38.923 38.000 -0.019 0.000 1.380 50 I HN 0.965 nan 8.210 nan 0.000 0.580 51 G N 3.747 112.557 108.800 0.017 0.000 2.253 51 G HA2 -0.128 3.840 3.960 0.013 0.000 0.251 51 G HA3 -0.128 3.840 3.960 0.013 0.000 0.251 51 G C 0.550 175.487 174.900 0.062 0.000 0.998 51 G CA 0.063 45.181 45.100 0.031 0.000 0.621 51 G HN 1.526 nan 8.290 nan 0.000 0.524 52 G N -1.268 107.581 108.800 0.083 0.000 2.250 52 G HA2 0.374 4.341 3.960 0.013 0.000 0.196 52 G HA3 0.374 4.341 3.960 0.013 0.000 0.196 52 G C -0.497 174.531 174.900 0.213 0.000 1.308 52 G CA -0.195 45.025 45.100 0.200 0.000 1.207 52 G HN 1.000 nan 8.290 nan 0.000 0.505 53 F N 0.578 120.530 119.950 0.002 0.000 2.507 53 F HA 0.850 5.378 4.527 0.002 0.000 0.327 53 F C 0.669 176.471 175.800 0.004 0.000 1.068 53 F CA -0.703 57.300 58.000 0.004 0.000 0.965 53 F CB 2.223 41.226 39.000 0.006 0.000 1.192 53 F HN 0.539 nan 8.300 nan 0.000 0.476 54 M N 2.876 122.549 119.600 0.121 0.000 2.386 54 M HA 0.381 4.869 4.480 0.013 0.000 0.293 54 M C -1.623 174.725 176.300 0.080 0.000 1.120 54 M CA -0.660 54.686 55.300 0.077 0.000 0.909 54 M CB 1.860 34.469 32.600 0.015 0.000 1.661 54 M HN 0.519 nan 8.290 nan 0.000 0.452 55 K N 3.285 123.730 120.400 0.075 0.000 2.298 55 K HA 0.535 4.862 4.320 0.013 0.000 0.280 55 K C -0.670 175.943 176.600 0.022 0.000 1.032 55 K CA -0.460 55.866 56.287 0.066 0.000 0.958 55 K CB 1.118 33.656 32.500 0.063 0.000 0.978 55 K HN 0.533 nan 8.250 nan 0.000 0.472 56 V N -0.280 119.646 119.914 0.020 0.000 3.160 56 V HA 0.567 4.695 4.120 0.013 0.000 0.310 56 V C -0.902 175.161 176.094 -0.052 0.000 1.181 56 V CA -1.388 60.898 62.300 -0.024 0.000 1.047 56 V CB 1.949 33.770 31.823 -0.004 0.000 1.068 56 V HN 0.677 nan 8.190 nan 0.000 0.441 57 R N 1.384 121.791 120.500 -0.154 0.000 2.294 57 R HA 0.525 4.872 4.340 0.013 0.000 0.319 57 R C -0.680 175.590 176.300 -0.050 0.000 0.984 57 R CA -0.438 55.504 56.100 -0.263 0.000 0.861 57 R CB 1.790 31.613 30.300 -0.795 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.270 123.086 119.800 0.027 0.000 2.303 58 Q HA 0.222 4.570 4.340 0.013 0.000 0.257 58 Q C -1.477 174.496 176.000 -0.045 0.000 0.941 58 Q CA -0.449 55.382 55.803 0.046 0.000 0.931 58 Q CB 0.776 29.554 28.738 0.067 0.000 1.215 58 Q HN 0.531 nan 8.270 nan 0.000 0.437 59 Y N 2.486 122.847 120.300 0.101 0.000 2.352 59 Y HA 0.334 4.891 4.550 0.012 0.000 0.339 59 Y C -0.256 175.684 175.900 0.066 0.000 0.992 59 Y CA -0.753 57.407 58.100 0.101 0.000 1.100 59 Y CB 1.590 40.093 38.460 0.071 0.000 1.192 59 Y HN 0.605 nan 8.280 nan 0.000 0.458 60 D N 2.135 122.652 120.400 0.194 0.000 2.326 60 D HA 0.192 4.840 4.640 0.013 0.000 0.251 60 D C -0.450 175.915 176.300 0.108 0.000 1.023 60 D CA -0.526 53.546 54.000 0.119 0.000 0.966 60 D CB 1.368 42.213 40.800 0.076 0.000 1.156 60 D HN 0.583 nan 8.370 nan 0.000 0.494 61 Q N -0.159 119.685 119.800 0.072 0.000 2.435 61 Q HA -0.170 4.178 4.340 0.013 0.000 0.312 61 Q C -0.469 175.563 176.000 0.053 0.000 1.333 61 Q CA 0.407 56.242 55.803 0.053 0.000 0.883 61 Q CB -0.909 27.856 28.738 0.045 0.000 1.170 61 Q HN 0.348 nan 8.270 nan 0.000 0.443 62 I N 1.196 121.799 120.570 0.055 0.000 2.365 62 I HA 0.187 4.364 4.170 0.013 0.000 0.291 62 I C 0.411 176.536 176.117 0.013 0.000 1.004 62 I CA -0.871 60.449 61.300 0.034 0.000 1.311 62 I CB 0.957 38.975 38.000 0.030 0.000 1.401 62 I HN 0.220 nan 8.210 nan 0.000 0.491 63 L N 8.742 129.965 121.223 -0.000 0.000 2.360 63 L HA 0.297 4.645 4.340 0.013 0.000 0.276 63 L C -0.458 176.403 176.870 -0.016 0.000 1.121 63 L CA 0.402 55.235 54.840 -0.012 0.000 0.845 63 L CB 0.711 42.760 42.059 -0.018 0.000 1.143 63 L HN 0.308 nan 8.230 nan 0.000 0.452 64 V N 5.129 125.034 119.914 -0.014 0.000 2.531 64 V HA 0.410 4.538 4.120 0.013 0.000 0.301 64 V C -0.453 175.635 176.094 -0.010 0.000 1.034 64 V CA -0.731 61.565 62.300 -0.008 0.000 0.865 64 V CB 1.739 33.565 31.823 0.006 0.000 0.995 64 V HN 0.731 nan 8.190 nan 0.000 0.424 65 E N 5.164 125.361 120.200 -0.005 0.000 2.073 65 E HA 0.499 4.856 4.350 0.013 0.000 0.269 65 E C -1.005 175.613 176.600 0.031 0.000 0.917 65 E CA -0.263 56.138 56.400 0.002 0.000 0.757 65 E CB 1.714 31.411 29.700 -0.005 0.000 1.111 65 E HN 0.553 nan 8.360 nan 0.000 0.410 66 I N 2.364 122.971 120.570 0.061 0.000 2.328 66 I HA 0.093 4.271 4.170 0.013 0.000 0.287 66 I C 0.318 176.486 176.117 0.085 0.000 1.012 66 I CA -0.660 60.682 61.300 0.071 0.000 1.195 66 I CB 1.237 39.284 38.000 0.078 0.000 1.350 66 I HN 0.740 nan 8.210 nan 0.000 0.464 67 C N 5.720 125.059 119.300 0.064 0.000 4.365 67 C HA -0.192 4.276 4.460 0.013 0.000 0.299 67 C C 1.616 176.648 174.990 0.071 0.000 1.409 67 C CA 0.757 59.811 59.018 0.060 0.000 2.007 67 C CB -2.214 25.557 27.740 0.051 0.000 1.264 67 C HN 1.286 nan 8.230 nan 0.000 0.777 68 G N -0.915 107.925 108.800 0.066 0.000 2.253 68 G HA2 -0.269 3.699 3.960 0.013 0.000 0.251 68 G HA3 -0.269 3.699 3.960 0.013 0.000 0.251 68 G C 0.031 174.983 174.900 0.087 0.000 0.998 68 G CA 0.722 45.860 45.100 0.062 0.000 0.621 68 G HN 1.321 nan 8.290 nan 0.000 0.524 69 H N 1.493 120.568 119.070 0.009 0.000 2.502 69 H HA 0.555 5.118 4.556 0.012 0.000 0.327 69 H C -0.183 175.150 175.328 0.008 0.000 1.099 69 H CA -0.204 55.849 56.048 0.008 0.000 1.323 69 H CB 0.706 30.474 29.762 0.009 0.000 1.450 69 H HN 0.212 nan 8.280 nan 0.000 0.502 70 K N 4.241 124.313 120.400 -0.546 0.000 2.227 70 K HA 0.319 4.647 4.320 0.013 0.000 0.280 70 K C -0.562 175.843 176.600 -0.326 0.000 1.041 70 K CA -0.611 55.480 56.287 -0.328 0.000 0.905 70 K CB 1.532 33.897 32.500 -0.226 0.000 1.068 70 K HN 0.409 nan 8.250 nan 0.000 0.470 71 V N 0.369 120.212 119.914 -0.117 0.000 3.130 71 V HA 0.660 4.787 4.120 0.013 0.000 0.310 71 V C -0.731 175.351 176.094 -0.020 0.000 1.158 71 V CA -1.048 61.228 62.300 -0.039 0.000 1.029 71 V CB 1.767 33.613 31.823 0.038 0.000 1.057 71 V HN 0.644 nan 8.190 nan 0.000 0.436 72 I N 1.509 122.078 120.570 -0.002 0.000 2.545 72 I HA 0.911 5.089 4.170 0.013 0.000 0.292 72 I C 0.446 176.575 176.117 0.020 0.000 1.040 72 I CA -0.008 61.296 61.300 0.006 0.000 1.068 72 I CB 2.010 40.012 38.000 0.004 0.000 1.251 72 I HN 1.204 nan 8.210 nan 0.000 0.424 73 G N 2.988 111.804 108.800 0.027 0.000 2.427 73 G HA2 0.317 4.284 3.960 0.013 0.000 0.306 73 G HA3 0.317 4.284 3.960 0.013 0.000 0.306 73 G C -1.381 173.548 174.900 0.048 0.000 1.280 73 G CA -0.479 44.642 45.100 0.035 0.000 0.837 73 G HN 0.343 nan 8.290 nan 0.000 0.482 74 T N 0.211 114.796 114.554 0.051 0.000 2.869 74 T HA 0.544 4.902 4.350 0.013 0.000 0.295 74 T C -0.253 174.489 174.700 0.070 0.000 0.987 74 T CA -0.045 62.097 62.100 0.070 0.000 1.109 74 T CB 1.424 70.328 68.868 0.059 0.000 0.932 74 T HN 0.534 nan 8.240 nan 0.000 0.518 75 V N 4.552 124.529 119.914 0.104 0.000 2.588 75 V HA 0.444 4.572 4.120 0.013 0.000 0.304 75 V C -0.276 175.900 176.094 0.136 0.000 1.042 75 V CA -0.921 61.433 62.300 0.090 0.000 0.877 75 V CB 1.786 33.644 31.823 0.059 0.000 0.996 75 V HN 0.711 nan 8.190 nan 0.000 0.425 76 L N 4.735 126.011 121.223 0.088 0.000 2.307 76 L HA 0.686 5.034 4.340 0.013 0.000 0.282 76 L C -0.629 176.283 176.870 0.071 0.000 1.051 76 L CA -0.744 54.148 54.840 0.086 0.000 0.804 76 L CB 1.720 43.803 42.059 0.040 0.000 1.197 76 L HN 0.326 nan 8.230 nan 0.000 0.431 77 V N 1.818 121.780 119.914 0.079 0.000 2.487 77 V HA 0.939 5.066 4.120 0.013 0.000 0.298 77 V C 0.327 176.403 176.094 -0.029 0.000 1.028 77 V CA -0.241 62.072 62.300 0.022 0.000 0.860 77 V CB 1.371 33.213 31.823 0.032 0.000 0.991 77 V HN 1.011 nan 8.190 nan 0.000 0.427 78 G N 4.916 113.696 108.800 -0.033 0.000 2.340 78 G HA2 0.445 4.413 3.960 0.013 0.000 0.299 78 G HA3 0.445 4.413 3.960 0.013 0.000 0.299 78 G C -3.202 171.682 174.900 -0.027 0.000 1.291 78 G CA -0.672 44.403 45.100 -0.042 0.000 0.841 78 G HN 0.395 nan 8.290 nan 0.000 0.500 79 P HA 0.187 nan 4.420 nan 0.000 0.249 79 P C 0.364 177.661 177.300 -0.005 0.000 1.686 79 P CA 0.257 63.350 63.100 -0.012 0.000 0.873 79 P CB -0.047 31.649 31.700 -0.006 0.000 1.828 80 T N 1.092 115.642 114.554 -0.006 0.000 2.907 80 T HA 0.204 4.562 4.350 0.013 0.000 0.298 80 T C -1.320 173.384 174.700 0.006 0.000 1.017 80 T CA -1.739 60.360 62.100 -0.001 0.000 1.118 80 T CB 0.388 69.255 68.868 -0.002 0.000 0.948 80 T HN 0.016 nan 8.240 nan 0.000 0.531 81 P HA 0.277 nan 4.420 nan 0.000 0.229 81 P C -0.497 176.825 177.300 0.037 0.000 1.160 81 P CA 0.225 63.337 63.100 0.019 0.000 0.777 81 P CB 0.273 31.983 31.700 0.017 0.000 0.814 82 A N -0.532 122.312 122.820 0.040 0.000 2.517 82 A HA 0.486 4.814 4.320 0.013 0.000 0.297 82 A C -0.926 176.694 177.584 0.061 0.000 1.050 82 A CA -0.704 51.378 52.037 0.075 0.000 0.694 82 A CB 0.851 19.898 19.000 0.078 0.000 1.277 82 A HN -0.198 nan 8.150 nan 0.000 0.400 83 N N 0.954 119.710 118.700 0.093 0.000 2.497 83 N HA 0.469 5.217 4.740 0.013 0.000 0.271 83 N C -0.849 174.698 175.510 0.062 0.000 1.142 83 N CA 0.465 53.557 53.050 0.070 0.000 0.965 83 N CB 0.796 39.332 38.487 0.082 0.000 1.077 83 N HN 0.570 nan 8.380 nan 0.000 0.462 84 I N 2.774 123.357 120.570 0.022 0.000 2.499 84 I HA 0.284 4.461 4.170 0.013 0.000 0.288 84 I C -0.532 175.581 176.117 -0.006 0.000 1.048 84 I CA -0.723 60.572 61.300 -0.008 0.000 1.062 84 I CB 1.948 39.934 38.000 -0.024 0.000 1.238 84 I HN 0.153 nan 8.210 nan 0.000 0.426 85 I N 5.315 125.877 120.570 -0.014 0.000 2.297 85 I HA 0.377 4.554 4.170 0.013 0.000 0.291 85 I C 0.848 176.955 176.117 -0.017 0.000 1.033 85 I CA 0.031 61.328 61.300 -0.005 0.000 1.253 85 I CB 0.581 38.583 38.000 0.003 0.000 1.396 85 I HN 0.625 nan 8.210 nan 0.000 0.476 86 G N 5.791 114.585 108.800 -0.011 0.000 2.557 86 G HA2 0.383 4.350 3.960 0.013 0.000 0.302 86 G HA3 0.383 4.350 3.960 0.013 0.000 0.302 86 G C 0.874 175.769 174.900 -0.009 0.000 1.311 86 G CA -0.515 44.575 45.100 -0.016 0.000 1.030 86 G HN 0.563 nan 8.290 nan 0.000 0.509 87 R N 0.135 120.628 120.500 -0.011 0.000 2.152 87 R HA -0.124 4.224 4.340 0.013 0.000 0.232 87 R C 2.412 178.715 176.300 0.004 0.000 1.117 87 R CA 1.320 57.417 56.100 -0.005 0.000 0.981 87 R CB -0.179 30.117 30.300 -0.007 0.000 0.870 87 R HN 0.712 nan 8.270 nan 0.000 0.451 88 N N 1.349 120.053 118.700 0.006 0.000 2.205 88 N HA -0.205 4.543 4.740 0.013 0.000 0.186 88 N C 1.510 177.031 175.510 0.019 0.000 1.015 88 N CA 1.517 54.575 53.050 0.013 0.000 0.862 88 N CB -0.234 38.262 38.487 0.015 0.000 0.986 88 N HN 0.307 nan 8.380 nan 0.000 0.429 89 L N -0.212 121.022 121.223 0.019 0.000 2.425 89 L HA 0.205 4.552 4.340 0.013 0.000 0.215 89 L C 2.488 179.376 176.870 0.030 0.000 1.065 89 L CA -0.005 54.852 54.840 0.028 0.000 0.842 89 L CB -0.187 41.890 42.059 0.029 0.000 1.033 89 L HN -0.014 nan 8.230 nan 0.000 0.474 90 L N 0.348 121.581 121.223 0.017 0.000 2.042 90 L HA -0.215 4.133 4.340 0.013 0.000 0.210 90 L C 2.836 179.714 176.870 0.015 0.000 1.076 90 L CA 2.071 56.919 54.840 0.012 0.000 0.749 90 L CB -1.147 40.912 42.059 0.000 0.000 0.893 90 L HN 0.457 nan 8.230 nan 0.000 0.432 91 T N -3.490 111.073 114.554 0.016 0.000 2.833 91 T HA -0.197 4.161 4.350 0.013 0.000 0.269 91 T C 1.772 176.488 174.700 0.026 0.000 1.054 91 T CA 0.855 62.965 62.100 0.017 0.000 1.135 91 T CB -0.211 68.667 68.868 0.016 0.000 0.869 91 T HN 0.288 nan 8.240 nan 0.000 0.466 92 Q N 1.301 121.126 119.800 0.041 0.000 2.311 92 Q HA 0.190 4.537 4.340 0.013 0.000 0.203 92 Q C 2.305 178.366 176.000 0.101 0.000 0.954 92 Q CA 0.827 56.673 55.803 0.071 0.000 0.885 92 Q CB -0.405 28.379 28.738 0.076 0.000 0.963 92 Q HN 0.902 nan 8.270 nan 0.000 0.471 93 I N -3.806 116.798 120.570 0.056 0.000 3.861 93 I HA 0.415 4.593 4.170 0.013 0.000 0.329 93 I C 0.725 176.799 176.117 -0.071 0.000 1.321 93 I CA 0.328 61.614 61.300 -0.023 0.000 1.126 93 I CB -0.199 37.799 38.000 -0.003 0.000 1.018 93 I HN 0.082 nan 8.210 nan 0.000 0.407 94 G N 1.568 110.351 108.800 -0.029 0.000 2.221 94 G HA2 -0.322 3.646 3.960 0.013 0.000 0.265 94 G HA3 -0.322 3.646 3.960 0.013 0.000 0.265 94 G C 0.241 175.127 174.900 -0.023 0.000 1.041 94 G CA 0.171 45.254 45.100 -0.029 0.000 0.807 94 G HN 0.625 nan 8.290 nan 0.000 0.502 95 C N 1.953 121.244 119.300 -0.014 0.000 2.585 95 C HA 0.750 5.218 4.460 0.013 0.000 0.406 95 C C 1.214 176.205 174.990 0.001 0.000 1.312 95 C CA 0.676 59.689 59.018 -0.009 0.000 1.924 95 C CB -0.598 27.138 27.740 -0.006 0.000 2.578 95 C HN 1.032 nan 8.230 nan 0.000 0.580 96 T N 4.804 119.362 114.554 0.007 0.000 2.916 96 T HA 0.626 4.984 4.350 0.013 0.000 0.292 96 T C -0.797 173.927 174.700 0.040 0.000 1.055 96 T CA -0.805 61.309 62.100 0.023 0.000 1.009 96 T CB 1.058 69.937 68.868 0.018 0.000 1.118 96 T HN 0.594 nan 8.240 nan 0.000 0.497 97 L N 2.114 123.383 121.223 0.076 0.000 2.307 97 L HA 0.574 4.921 4.340 0.013 0.000 0.282 97 L C -0.507 176.481 176.870 0.197 0.000 1.051 97 L CA -0.888 54.029 54.840 0.129 0.000 0.804 97 L CB 1.086 43.231 42.059 0.144 0.000 1.197 97 L HN 0.694 nan 8.230 nan 0.000 0.431 98 N N 3.338 122.157 118.700 0.198 0.000 2.346 98 N HA 0.742 5.490 4.740 0.013 0.000 0.289 98 N C -1.072 174.584 175.510 0.244 0.000 1.027 98 N CA -0.439 52.690 53.050 0.131 0.000 0.864 98 N CB 1.900 40.415 38.487 0.046 0.000 1.370 98 N HN 0.411 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.535 4.527 0.014 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574