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 2gxf_1_A DATA FIRST_RESID 2 DATA SEQUENCE EQQLKDIISA CDLAIQNEDF DTLXNYYSED AVLVVKPGXI ARGKEEIKKA DATA SEQUENCE FITIANYFNH HIVPTQGKXI LLEAGDTVLV LSQTLLDXXX XXXXXXXERR DATA SEQUENCE ATYVFKKNAQ GEWLCVIDNS YGTDLIG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.519 176.600 -0.134 0.000 1.382 2 E CA 0.000 56.317 56.400 -0.139 0.000 0.976 2 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 3 Q N 1.019 120.753 119.800 -0.110 0.000 2.084 3 Q HA -0.075 4.265 4.340 -0.000 0.000 0.194 3 Q C 2.197 178.126 176.000 -0.118 0.000 0.969 3 Q CA 1.948 57.693 55.803 -0.096 0.000 0.829 3 Q CB -0.107 28.593 28.738 -0.063 0.000 0.904 3 Q HN 0.482 nan 8.270 nan 0.000 0.464 4 Q N 0.153 119.889 119.800 -0.106 0.000 2.152 4 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 4 Q C 2.059 177.948 176.000 -0.185 0.000 0.985 4 Q CA 1.435 57.180 55.803 -0.098 0.000 0.863 4 Q CB -0.534 28.186 28.738 -0.030 0.000 0.904 4 Q HN 0.285 nan 8.270 nan 0.000 0.422 5 L N 0.486 121.533 121.223 -0.293 0.000 2.056 5 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 5 L C 2.698 179.351 176.870 -0.362 0.000 1.078 5 L CA 1.522 56.079 54.840 -0.472 0.000 0.749 5 L CB -0.321 41.378 42.059 -0.600 0.000 0.901 5 L HN 0.221 nan 8.230 nan 0.000 0.433 6 K N -0.088 120.170 120.400 -0.237 0.000 2.280 6 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 6 K C 1.449 177.954 176.600 -0.158 0.000 1.047 6 K CA 1.241 57.430 56.287 -0.164 0.000 0.942 6 K CB 0.114 32.548 32.500 -0.110 0.000 0.739 6 K HN 0.188 nan 8.250 nan 0.000 0.457 7 D N 0.040 120.343 120.400 -0.163 0.000 2.249 7 D HA -0.006 4.633 4.640 -0.000 0.000 0.205 7 D C 1.594 177.773 176.300 -0.201 0.000 0.962 7 D CA 0.724 54.640 54.000 -0.141 0.000 0.860 7 D CB 0.181 40.923 40.800 -0.096 0.000 0.955 7 D HN 0.252 nan 8.370 nan 0.000 0.505 8 I N 0.578 120.986 120.570 -0.270 0.000 2.500 8 I HA -0.155 4.015 4.170 -0.000 0.000 0.252 8 I C 1.931 177.772 176.117 -0.460 0.000 1.142 8 I CA 0.285 61.334 61.300 -0.418 0.000 1.451 8 I CB 0.116 37.887 38.000 -0.382 0.000 1.093 8 I HN -0.036 nan 8.210 nan 0.000 0.430 9 I N 0.986 121.361 120.570 -0.325 0.000 2.142 9 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 9 I C 2.914 178.895 176.117 -0.226 0.000 1.078 9 I CA 1.997 63.146 61.300 -0.251 0.000 1.343 9 I CB -1.558 36.345 38.000 -0.161 0.000 1.046 9 I HN 0.311 nan 8.210 nan 0.000 0.405 10 S N 1.853 117.442 115.700 -0.184 0.000 2.370 10 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 10 S C 2.299 176.797 174.600 -0.170 0.000 1.033 10 S CA 1.234 59.350 58.200 -0.141 0.000 1.011 10 S CB -0.861 62.274 63.200 -0.107 0.000 0.852 10 S HN 0.416 nan 8.310 nan 0.000 0.457 11 A N 0.936 123.614 122.820 -0.237 0.000 1.917 11 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 11 A C 2.544 179.967 177.584 -0.269 0.000 1.182 11 A CA 1.764 53.654 52.037 -0.245 0.000 0.633 11 A CB -1.595 17.194 19.000 -0.352 0.000 0.819 11 A HN 0.739 nan 8.150 nan 0.000 0.448 12 C N -0.984 118.074 119.300 -0.404 0.000 2.466 12 C HA -0.062 4.398 4.460 -0.000 0.000 0.278 12 C C 2.474 177.365 174.990 -0.165 0.000 1.288 12 C CA 0.875 59.723 59.018 -0.282 0.000 1.722 12 C CB -1.098 26.445 27.740 -0.328 0.000 2.017 12 C HN 0.672 nan 8.230 nan 0.000 0.488 13 D N 0.601 120.915 120.400 -0.144 0.000 2.149 13 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 13 D C 1.973 178.229 176.300 -0.074 0.000 0.990 13 D CA 1.184 55.136 54.000 -0.080 0.000 0.839 13 D CB -0.102 40.660 40.800 -0.063 0.000 0.948 13 D HN 0.355 nan 8.370 nan 0.000 0.460 14 L N 0.814 121.984 121.223 -0.089 0.000 2.068 14 L HA 0.090 4.430 4.340 -0.000 0.000 0.204 14 L C 2.355 179.168 176.870 -0.095 0.000 1.076 14 L CA 1.709 56.502 54.840 -0.079 0.000 0.753 14 L CB -0.841 41.176 42.059 -0.070 0.000 0.910 14 L HN -0.036 nan 8.230 nan 0.000 0.439 15 A N -0.415 122.348 122.820 -0.094 0.000 2.084 15 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 15 A C 2.218 179.675 177.584 -0.211 0.000 1.161 15 A CA 2.129 54.099 52.037 -0.112 0.000 0.653 15 A CB -0.888 18.094 19.000 -0.031 0.000 0.802 15 A HN 0.552 nan 8.150 nan 0.000 0.457 16 I N -1.356 119.113 120.570 -0.167 0.000 2.480 16 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 16 I C 2.620 178.667 176.117 -0.117 0.000 1.124 16 I CA 0.841 62.055 61.300 -0.144 0.000 1.444 16 I CB -0.365 37.613 38.000 -0.037 0.000 1.098 16 I HN 0.406 nan 8.210 nan 0.000 0.428 17 Q N 0.819 120.565 119.800 -0.091 0.000 2.119 17 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 17 Q C 1.300 177.234 176.000 -0.111 0.000 0.972 17 Q CA 1.236 56.995 55.803 -0.073 0.000 0.847 17 Q CB -0.226 28.474 28.738 -0.063 0.000 0.903 17 Q HN 0.590 nan 8.270 nan 0.000 0.433 18 N N 0.991 119.602 118.700 -0.148 0.000 2.449 18 N HA -0.035 4.704 4.740 -0.000 0.000 0.191 18 N C -0.726 174.633 175.510 -0.251 0.000 1.161 18 N CA -0.109 52.847 53.050 -0.157 0.000 0.863 18 N CB 0.217 38.626 38.487 -0.130 0.000 0.980 18 N HN 0.195 nan 8.380 nan 0.000 0.458 19 E N 1.395 121.362 120.200 -0.387 0.000 2.365 19 E HA -0.189 4.161 4.350 -0.000 0.000 0.237 19 E C -0.940 175.135 176.600 -0.875 0.000 1.238 19 E CA 0.597 56.548 56.400 -0.748 0.000 0.718 19 E CB -1.037 28.497 29.700 -0.276 0.000 1.218 19 E HN 0.580 nan 8.360 nan 0.000 0.387 20 D N -0.271 119.718 120.400 -0.686 0.000 2.736 20 D HA 0.085 4.725 4.640 -0.000 0.000 0.293 20 D C 0.388 176.497 176.300 -0.317 0.000 1.241 20 D CA -0.670 53.102 54.000 -0.381 0.000 0.965 20 D CB -0.583 40.106 40.800 -0.184 0.000 0.992 20 D HN 0.094 nan 8.370 nan 0.000 0.510 21 F N 1.089 121.046 119.950 0.010 0.000 2.494 21 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 21 F C 1.611 177.433 175.800 0.037 0.000 1.106 21 F CA 0.745 58.752 58.000 0.012 0.000 1.452 21 F CB -0.408 38.620 39.000 0.047 0.000 1.085 21 F HN 0.193 nan 8.300 nan 0.000 0.569 22 D N -0.692 119.797 120.400 0.148 0.000 2.178 22 D HA -0.171 4.468 4.640 -0.000 0.000 0.202 22 D C 2.032 178.367 176.300 0.059 0.000 0.974 22 D CA 1.595 55.656 54.000 0.101 0.000 0.841 22 D CB -0.946 39.892 40.800 0.063 0.000 0.953 22 D HN 0.339 nan 8.370 nan 0.000 0.478 23 T N -2.123 112.450 114.554 0.031 0.000 3.057 23 T HA 0.092 4.442 4.350 -0.000 0.000 0.254 23 T C 0.776 175.504 174.700 0.047 0.000 1.094 23 T CA -0.499 61.603 62.100 0.004 0.000 1.088 23 T CB -0.383 68.483 68.868 -0.003 0.000 0.934 23 T HN 0.121 nan 8.240 nan 0.000 0.497 27 Y N 0.114 120.439 120.300 0.041 0.000 2.462 27 Y HA 0.320 4.870 4.550 -0.000 0.000 0.261 27 Y C -0.079 175.762 175.900 -0.098 0.000 1.146 27 Y CA 0.195 58.270 58.100 -0.042 0.000 1.283 27 Y CB 0.131 38.505 38.460 -0.142 0.000 1.090 27 Y HN 0.039 nan 8.280 nan 0.000 0.526 28 Y N -0.235 120.192 120.300 0.211 0.000 2.419 28 Y HA 0.359 4.909 4.550 -0.000 0.000 0.328 28 Y C 0.906 176.870 175.900 0.106 0.000 1.162 28 Y CA -1.495 56.699 58.100 0.155 0.000 1.174 28 Y CB 1.029 39.578 38.460 0.147 0.000 1.228 28 Y HN -0.162 nan 8.280 nan 0.000 0.473 29 S N 0.258 116.122 115.700 0.273 0.000 2.661 29 S HA 0.123 4.593 4.470 -0.000 0.000 0.265 29 S C 0.980 175.662 174.600 0.137 0.000 1.225 29 S CA -0.331 57.965 58.200 0.161 0.000 0.986 29 S CB 1.152 64.427 63.200 0.126 0.000 1.008 29 S HN 0.745 nan 8.310 nan 0.000 0.565 30 E N 0.412 120.663 120.200 0.086 0.000 2.112 30 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 30 E C 0.714 177.342 176.600 0.047 0.000 0.979 30 E CA 1.439 57.876 56.400 0.062 0.000 0.814 30 E CB -0.137 29.588 29.700 0.042 0.000 0.762 30 E HN 0.823 nan 8.360 nan 0.000 0.460 31 D N -0.681 119.747 120.400 0.046 0.000 2.463 31 D HA 0.201 4.840 4.640 -0.000 0.000 0.224 31 D C 0.149 176.470 176.300 0.035 0.000 1.174 31 D CA -0.112 53.907 54.000 0.031 0.000 0.829 31 D CB -0.324 40.491 40.800 0.026 0.000 0.993 31 D HN 0.127 nan 8.370 nan 0.000 0.497 32 A N 0.387 123.241 122.820 0.057 0.000 2.455 32 A HA 0.464 4.784 4.320 -0.000 0.000 0.244 32 A C 0.429 178.023 177.584 0.016 0.000 1.099 32 A CA 0.008 52.087 52.037 0.070 0.000 0.786 32 A CB 0.393 19.488 19.000 0.158 0.000 1.051 32 A HN 0.546 nan 8.150 nan 0.000 0.508 33 V N -0.748 119.178 119.914 0.021 0.000 2.709 33 V HA 0.770 4.890 4.120 -0.000 0.000 0.308 33 V C -0.658 175.430 176.094 -0.010 0.000 1.062 33 V CA -0.888 61.403 62.300 -0.015 0.000 0.901 33 V CB 1.557 33.377 31.823 -0.006 0.000 1.003 33 V HN 1.039 nan 8.190 nan 0.000 0.425 34 L N 4.904 126.089 121.223 -0.064 0.000 2.409 34 L HA 0.677 5.017 4.340 -0.000 0.000 0.272 34 L C -1.014 175.814 176.870 -0.069 0.000 0.980 34 L CA -0.501 54.305 54.840 -0.058 0.000 0.826 34 L CB 2.186 44.130 42.059 -0.190 0.000 1.268 34 L HN 0.688 nan 8.230 nan 0.000 0.407 35 V N 6.460 126.372 119.914 -0.003 0.000 2.353 35 V HA 0.135 4.255 4.120 -0.000 0.000 0.264 35 V C 1.285 177.378 176.094 -0.002 0.000 1.049 35 V CA -0.266 62.014 62.300 -0.033 0.000 0.896 35 V CB 1.196 33.012 31.823 -0.013 0.000 1.025 35 V HN 0.757 nan 8.190 nan 0.000 0.475 36 V N 4.412 124.272 119.914 -0.089 0.000 2.283 36 V HA -0.007 4.113 4.120 -0.000 0.000 0.243 36 V C 0.676 176.799 176.094 0.048 0.000 1.039 36 V CA 1.608 63.861 62.300 -0.078 0.000 1.016 36 V CB -0.644 31.083 31.823 -0.159 0.000 0.650 36 V HN 1.040 nan 8.190 nan 0.000 0.449 37 K N -1.698 118.633 120.400 -0.114 0.000 2.575 37 K HA 0.537 4.857 4.320 -0.000 0.000 0.279 37 K C -3.357 172.971 176.600 -0.453 0.000 0.969 37 K CA -1.918 54.235 56.287 -0.223 0.000 0.868 37 K CB 0.352 32.825 32.500 -0.046 0.000 1.457 37 K HN -0.202 nan 8.250 nan 0.000 0.426 38 P HA 0.104 nan 4.420 nan 0.000 0.261 38 P C 0.265 177.429 177.300 -0.226 0.000 1.165 38 P CA 1.936 64.792 63.100 -0.406 0.000 0.759 38 P CB 0.159 31.692 31.700 -0.279 0.000 0.772 42 A N 4.851 127.599 122.820 -0.120 0.000 2.318 42 A HA 0.910 5.230 4.320 -0.000 0.000 0.324 42 A C -0.588 176.934 177.584 -0.103 0.000 1.170 42 A CA -0.766 51.196 52.037 -0.125 0.000 0.810 42 A CB 1.062 19.955 19.000 -0.179 0.000 1.198 42 A HN 0.743 nan 8.150 nan 0.000 0.484 43 R N 1.699 122.153 120.500 -0.078 0.000 2.494 43 R HA 0.719 5.059 4.340 -0.000 0.000 0.305 43 R C 0.066 176.337 176.300 -0.049 0.000 0.959 43 R CA -0.081 55.986 56.100 -0.056 0.000 0.864 43 R CB 1.855 32.132 30.300 -0.039 0.000 1.159 43 R HN 1.769 nan 8.270 nan 0.000 0.446 44 G N 1.833 110.611 108.800 -0.037 0.000 2.719 44 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 44 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 44 G C 0.229 175.109 174.900 -0.033 0.000 1.201 44 G CA -0.634 44.453 45.100 -0.022 0.000 0.768 44 G HN 0.649 nan 8.290 nan 0.000 0.629 45 K N 0.176 120.574 120.400 -0.004 0.000 2.113 45 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 45 K C 2.284 178.881 176.600 -0.005 0.000 1.047 45 K CA 1.975 58.265 56.287 0.006 0.000 0.928 45 K CB -0.006 32.523 32.500 0.049 0.000 0.716 45 K HN 0.688 nan 8.250 nan 0.000 0.446 46 E N 1.186 121.383 120.200 -0.006 0.000 2.017 46 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 46 E C 1.789 178.369 176.600 -0.033 0.000 0.997 46 E CA 1.288 57.683 56.400 -0.009 0.000 0.804 46 E CB 0.133 29.830 29.700 -0.006 0.000 0.757 46 E HN 0.248 nan 8.360 nan 0.000 0.448 47 E N 0.194 120.365 120.200 -0.049 0.000 2.118 47 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 47 E C 2.210 178.743 176.600 -0.112 0.000 0.992 47 E CA 1.247 57.603 56.400 -0.074 0.000 0.804 47 E CB -0.115 29.541 29.700 -0.074 0.000 0.741 47 E HN 0.430 nan 8.360 nan 0.000 0.458 48 I N 0.866 121.360 120.570 -0.127 0.000 2.315 48 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 48 I C 2.578 178.645 176.117 -0.083 0.000 1.117 48 I CA 0.968 62.154 61.300 -0.191 0.000 1.404 48 I CB -0.191 37.645 38.000 -0.274 0.000 1.071 48 I HN 0.027 nan 8.210 nan 0.000 0.419 49 K N 1.580 121.974 120.400 -0.011 0.000 2.026 49 K HA -0.199 4.120 4.320 -0.000 0.000 0.208 49 K C 2.126 178.677 176.600 -0.083 0.000 1.048 49 K CA 1.503 57.814 56.287 0.039 0.000 0.929 49 K CB 0.061 32.590 32.500 0.048 0.000 0.713 49 K HN 0.149 nan 8.250 nan 0.000 0.439 50 K N 0.062 120.407 120.400 -0.092 0.000 2.057 50 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 50 K C 2.164 178.667 176.600 -0.160 0.000 1.049 50 K CA 1.281 57.498 56.287 -0.116 0.000 0.931 50 K CB -0.206 32.245 32.500 -0.080 0.000 0.714 50 K HN 0.217 nan 8.250 nan 0.000 0.440 51 A N 1.012 123.717 122.820 -0.193 0.000 1.892 51 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 51 A C 1.971 179.381 177.584 -0.290 0.000 1.188 51 A CA 1.541 53.421 52.037 -0.263 0.000 0.631 51 A CB -0.774 18.005 19.000 -0.369 0.000 0.822 51 A HN 0.197 nan 8.150 nan 0.000 0.447 52 F N -0.137 119.664 119.950 -0.247 0.000 2.146 52 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 52 F C 2.196 177.664 175.800 -0.553 0.000 1.096 52 F CA 1.112 58.930 58.000 -0.304 0.000 1.275 52 F CB -0.458 38.364 39.000 -0.296 0.000 1.008 52 F HN 0.119 nan 8.300 nan 0.000 0.480 53 I N -0.796 119.398 120.570 -0.627 0.000 2.226 53 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 53 I C 2.230 178.275 176.117 -0.121 0.000 1.100 53 I CA 1.610 62.578 61.300 -0.554 0.000 1.374 53 I CB -0.866 36.913 38.000 -0.369 0.000 1.057 53 I HN 0.127 nan 8.210 nan 0.000 0.413 54 T N 2.029 116.532 114.554 -0.085 0.000 2.643 54 T HA -0.134 4.216 4.350 -0.000 0.000 0.264 54 T C 1.656 176.427 174.700 0.118 0.000 1.045 54 T CA 1.627 63.736 62.100 0.015 0.000 1.155 54 T CB -0.445 68.411 68.868 -0.020 0.000 0.863 54 T HN 0.499 nan 8.240 nan 0.000 0.420 55 I N 0.120 120.729 120.570 0.065 0.000 3.616 55 I HA 0.391 4.561 4.170 -0.000 0.000 0.306 55 I C 2.076 178.373 176.117 0.299 0.000 1.232 55 I CA -0.178 61.197 61.300 0.125 0.000 1.182 55 I CB -0.607 37.349 38.000 -0.074 0.000 1.007 55 I HN 0.069 nan 8.210 nan 0.000 0.479 56 A N 3.182 126.171 122.820 0.283 0.000 1.858 56 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 56 A C 1.299 179.067 177.584 0.306 0.000 1.190 56 A CA 1.737 53.975 52.037 0.335 0.000 0.617 56 A CB -0.996 18.215 19.000 0.352 0.000 0.827 56 A HN 0.740 nan 8.150 nan 0.000 0.443 57 N N -0.864 117.992 118.700 0.259 0.000 3.298 57 N HA 0.413 5.153 4.740 -0.000 0.000 0.292 57 N C -1.165 174.365 175.510 0.034 0.000 1.271 57 N CA -0.078 53.050 53.050 0.131 0.000 1.184 57 N CB -0.295 38.212 38.487 0.035 0.000 1.452 57 N HN 0.438 nan 8.380 nan 0.000 0.534 58 Y N 0.284 120.675 120.300 0.152 0.000 2.524 58 Y HA 0.581 5.131 4.550 -0.000 0.000 0.347 58 Y C -0.987 175.078 175.900 0.276 0.000 1.005 58 Y CA -1.285 56.920 58.100 0.174 0.000 1.025 58 Y CB 1.860 40.404 38.460 0.139 0.000 1.275 58 Y HN 0.233 nan 8.280 nan 0.000 0.460 59 F N 1.509 121.577 119.950 0.196 0.000 2.654 59 F HA 0.449 4.975 4.527 -0.000 0.000 0.308 59 F C -1.482 174.403 175.800 0.142 0.000 1.108 59 F CA -0.885 57.201 58.000 0.142 0.000 0.957 59 F CB 1.648 40.704 39.000 0.093 0.000 1.309 59 F HN 0.528 nan 8.300 nan 0.000 0.446 60 N N 1.704 119.998 118.700 -0.677 0.000 2.456 60 N HA 0.154 4.894 4.740 -0.000 0.000 0.288 60 N C -1.376 173.554 175.510 -0.967 0.000 1.059 60 N CA -0.631 52.068 53.050 -0.586 0.000 0.946 60 N CB 0.664 38.997 38.487 -0.257 0.000 1.150 60 N HN 0.550 nan 8.380 nan 0.000 0.479 61 H N 3.526 122.305 119.070 -0.486 0.000 3.191 61 H HA -0.043 4.513 4.556 -0.000 0.000 0.261 61 H C -0.494 174.759 175.328 -0.125 0.000 1.013 61 H CA 0.922 56.796 56.048 -0.290 0.000 1.457 61 H CB -0.515 29.181 29.762 -0.111 0.000 1.535 61 H HN 0.503 nan 8.280 nan 0.000 0.518 62 H N 4.449 123.271 119.070 -0.413 0.000 3.195 62 H HA -0.168 4.388 4.556 -0.000 0.000 0.330 62 H C -1.408 173.850 175.328 -0.116 0.000 1.015 62 H CA 0.670 56.595 56.048 -0.205 0.000 1.043 62 H CB -0.988 28.651 29.762 -0.204 0.000 1.581 62 H HN 0.486 nan 8.280 nan 0.000 0.365 63 I N 4.841 125.373 120.570 -0.063 0.000 2.692 63 I HA 0.142 4.312 4.170 -0.000 0.000 0.293 63 I C -0.350 175.807 176.117 0.067 0.000 1.200 63 I CA -0.544 60.771 61.300 0.025 0.000 1.036 63 I CB 2.120 40.123 38.000 0.005 0.000 1.258 63 I HN 0.274 nan 8.210 nan 0.000 0.421 64 V N 8.833 128.770 119.914 0.038 0.000 2.276 64 V HA 0.477 4.597 4.120 -0.000 0.000 0.268 64 V C -2.187 173.931 176.094 0.040 0.000 1.032 64 V CA -1.840 60.478 62.300 0.031 0.000 0.810 64 V CB 1.609 33.426 31.823 -0.009 0.000 1.060 64 V HN 0.522 nan 8.190 nan 0.000 0.446 65 P HA 0.279 nan 4.420 nan 0.000 0.269 65 P C -0.536 176.781 177.300 0.029 0.000 1.209 65 P CA 0.384 63.511 63.100 0.046 0.000 0.776 65 P CB 0.941 32.678 31.700 0.061 0.000 0.876 66 T N 1.214 115.783 114.554 0.024 0.000 3.172 66 T HA 0.162 4.511 4.350 -0.000 0.000 0.320 66 T C -0.518 174.192 174.700 0.016 0.000 1.085 66 T CA -0.497 61.613 62.100 0.015 0.000 1.052 66 T CB 1.262 70.137 68.868 0.012 0.000 1.107 66 T HN 0.332 nan 8.240 nan 0.000 0.458 67 Q N 1.850 121.657 119.800 0.012 0.000 2.315 67 Q HA 0.504 4.843 4.340 -0.000 0.000 0.289 67 Q C 0.474 176.479 176.000 0.009 0.000 1.044 67 Q CA 0.645 56.455 55.803 0.013 0.000 0.920 67 Q CB 0.197 28.937 28.738 0.004 0.000 1.214 67 Q HN 0.920 nan 8.270 nan 0.000 0.392 68 G N 3.033 111.840 108.800 0.012 0.000 3.262 68 G HA2 0.353 4.313 3.960 -0.000 0.000 0.229 68 G HA3 0.353 4.313 3.960 -0.000 0.000 0.229 68 G C -0.915 173.987 174.900 0.003 0.000 1.280 68 G CA -0.852 44.252 45.100 0.006 0.000 0.951 68 G HN 0.666 nan 8.290 nan 0.000 0.589 72 L N 5.649 126.853 121.223 -0.032 0.000 2.349 72 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 72 L C -0.918 175.930 176.870 -0.037 0.000 0.996 72 L CA -0.104 54.708 54.840 -0.046 0.000 0.825 72 L CB 1.715 43.720 42.059 -0.091 0.000 1.243 72 L HN 0.346 nan 8.230 nan 0.000 0.412 73 L N 3.686 124.896 121.223 -0.022 0.000 2.313 73 L HA 0.455 4.794 4.340 -0.000 0.000 0.273 73 L C 0.031 176.897 176.870 -0.005 0.000 1.028 73 L CA -0.323 54.512 54.840 -0.008 0.000 0.871 73 L CB 1.260 43.322 42.059 0.006 0.000 1.242 73 L HN 0.594 nan 8.230 nan 0.000 0.434 74 E N 2.859 123.051 120.200 -0.013 0.000 2.227 74 E HA 0.560 4.910 4.350 -0.000 0.000 0.282 74 E C -0.399 176.233 176.600 0.054 0.000 1.015 74 E CA -0.452 55.951 56.400 0.006 0.000 0.823 74 E CB 1.546 31.233 29.700 -0.023 0.000 1.081 74 E HN 0.614 nan 8.360 nan 0.000 0.396 75 A N 4.348 127.226 122.820 0.097 0.000 3.258 75 A HA 0.545 4.865 4.320 -0.000 0.000 0.318 75 A C 0.716 178.377 177.584 0.129 0.000 0.990 75 A CA 0.138 52.232 52.037 0.095 0.000 0.885 75 A CB -0.007 19.041 19.000 0.079 0.000 1.090 75 A HN 0.982 nan 8.150 nan 0.000 0.479 76 G N 1.384 110.272 108.800 0.147 0.000 3.099 76 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.331 76 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.331 76 G C 1.194 176.228 174.900 0.224 0.000 1.216 76 G CA 1.280 46.475 45.100 0.158 0.000 0.977 76 G HN 0.615 nan 8.290 nan 0.000 0.600 77 D N 1.342 121.834 120.400 0.153 0.000 2.097 77 D HA 0.060 4.700 4.640 -0.000 0.000 0.195 77 D C 1.903 178.357 176.300 0.256 0.000 0.989 77 D CA 2.406 56.477 54.000 0.119 0.000 0.827 77 D CB -0.450 40.391 40.800 0.068 0.000 0.966 77 D HN 0.926 nan 8.370 nan 0.000 0.456 78 T N -2.530 112.212 114.554 0.312 0.000 2.938 78 T HA 0.639 4.989 4.350 -0.000 0.000 0.285 78 T C -0.498 174.418 174.700 0.360 0.000 1.028 78 T CA -0.839 61.505 62.100 0.407 0.000 1.005 78 T CB 2.027 71.034 68.868 0.233 0.000 1.157 78 T HN -0.205 nan 8.240 nan 0.000 0.550 79 V N 1.891 121.965 119.914 0.268 0.000 2.711 79 V HA 0.491 4.610 4.120 -0.000 0.000 0.304 79 V C -1.110 175.049 176.094 0.107 0.000 1.097 79 V CA -0.935 61.399 62.300 0.057 0.000 0.906 79 V CB 1.646 33.297 31.823 -0.286 0.000 1.015 79 V HN 0.998 nan 8.190 nan 0.000 0.427 80 L N 7.174 128.439 121.223 0.070 0.000 2.257 80 L HA 0.672 5.012 4.340 -0.000 0.000 0.290 80 L C -0.488 176.423 176.870 0.068 0.000 1.044 80 L CA 0.219 55.105 54.840 0.077 0.000 0.810 80 L CB 1.401 43.488 42.059 0.046 0.000 1.193 80 L HN 0.432 nan 8.230 nan 0.000 0.425 81 V N 6.943 126.935 119.914 0.129 0.000 2.394 81 V HA 0.346 4.466 4.120 -0.000 0.000 0.282 81 V C 0.159 176.275 176.094 0.037 0.000 1.031 81 V CA -0.467 61.907 62.300 0.123 0.000 0.881 81 V CB 1.325 33.331 31.823 0.304 0.000 0.982 81 V HN 0.596 nan 8.190 nan 0.000 0.451 82 L N 4.446 125.670 121.223 0.001 0.000 2.371 82 L HA 0.431 4.771 4.340 -0.000 0.000 0.262 82 L C 0.394 177.246 176.870 -0.030 0.000 1.054 82 L CA 0.086 54.898 54.840 -0.048 0.000 0.924 82 L CB 1.182 43.220 42.059 -0.035 0.000 1.295 82 L HN 0.630 nan 8.230 nan 0.000 0.441 83 S N 2.975 118.649 115.700 -0.044 0.000 2.452 83 S HA 0.211 4.681 4.470 -0.000 0.000 0.284 83 S C -0.313 174.283 174.600 -0.006 0.000 1.171 83 S CA -0.475 57.740 58.200 0.025 0.000 1.064 83 S CB 0.997 64.307 63.200 0.183 0.000 0.967 83 S HN 0.624 nan 8.310 nan 0.000 0.484 84 Q N 3.807 123.609 119.800 0.004 0.000 2.257 84 Q HA 0.389 4.729 4.340 -0.000 0.000 0.255 84 Q C -1.185 174.823 176.000 0.014 0.000 0.920 84 Q CA -0.336 55.466 55.803 -0.002 0.000 0.927 84 Q CB 1.032 29.767 28.738 -0.005 0.000 1.229 84 Q HN 0.634 nan 8.270 nan 0.000 0.433 85 T N 4.912 119.473 114.554 0.011 0.000 2.812 85 T HA 0.439 4.789 4.350 -0.000 0.000 0.282 85 T C -0.283 174.424 174.700 0.012 0.000 0.990 85 T CA -0.535 61.578 62.100 0.021 0.000 0.960 85 T CB 0.657 69.544 68.868 0.031 0.000 0.948 85 T HN 0.521 nan 8.240 nan 0.000 0.438 86 L N 3.475 124.707 121.223 0.015 0.000 2.334 86 L HA 0.413 4.753 4.340 -0.000 0.000 0.277 86 L C 1.095 177.976 176.870 0.020 0.000 1.075 86 L CA -0.686 54.162 54.840 0.014 0.000 0.804 86 L CB 1.076 43.142 42.059 0.012 0.000 1.174 86 L HN 0.513 nan 8.230 nan 0.000 0.438 87 L N 1.357 122.592 121.223 0.020 0.000 2.168 87 L HA 0.176 4.515 4.340 -0.000 0.000 0.203 87 L C 0.306 177.197 176.870 0.036 0.000 1.078 87 L CA 1.596 56.453 54.840 0.029 0.000 0.780 87 L CB 0.105 42.180 42.059 0.026 0.000 0.939 87 L HN 0.642 nan 8.230 nan 0.000 0.451 100 R N 1.232 121.719 120.500 -0.021 0.000 2.521 100 R HA 0.351 4.691 4.340 -0.000 0.000 0.295 100 R C -1.170 175.103 176.300 -0.045 0.000 1.183 100 R CA -0.571 55.504 56.100 -0.042 0.000 0.957 100 R CB 1.130 31.395 30.300 -0.058 0.000 1.171 100 R HN 0.498 nan 8.270 nan 0.000 0.494 101 R N 2.832 123.303 120.500 -0.048 0.000 2.205 101 R HA 0.399 4.739 4.340 -0.000 0.000 0.342 101 R C -0.378 175.861 176.300 -0.101 0.000 1.058 101 R CA -0.235 55.829 56.100 -0.061 0.000 0.904 101 R CB 1.528 31.803 30.300 -0.042 0.000 1.089 101 R HN 0.478 nan 8.270 nan 0.000 0.471 102 A N 1.983 124.699 122.820 -0.173 0.000 2.256 102 A HA 0.599 4.919 4.320 -0.000 0.000 0.318 102 A C -0.007 177.310 177.584 -0.445 0.000 1.103 102 A CA -0.633 51.208 52.037 -0.326 0.000 0.860 102 A CB 1.216 19.928 19.000 -0.480 0.000 1.182 102 A HN 0.634 nan 8.150 nan 0.000 0.501 103 T N -0.920 113.340 114.554 -0.490 0.000 2.906 103 T HA 0.638 4.988 4.350 -0.000 0.000 0.302 103 T C -1.226 173.276 174.700 -0.330 0.000 1.002 103 T CA -0.332 61.567 62.100 -0.335 0.000 0.988 103 T CB 0.098 68.888 68.868 -0.130 0.000 0.972 103 T HN 0.370 nan 8.240 nan 0.000 0.447 104 Y N 1.373 121.704 120.300 0.053 0.000 2.487 104 Y HA 0.722 5.272 4.550 -0.000 0.000 0.337 104 Y C -0.150 175.732 175.900 -0.031 0.000 1.076 104 Y CA -1.670 56.424 58.100 -0.010 0.000 1.115 104 Y CB 1.902 40.391 38.460 0.049 0.000 1.235 104 Y HN 0.533 nan 8.280 nan 0.000 0.468 105 V N 3.514 123.418 119.914 -0.015 0.000 2.482 105 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 105 V C -1.041 174.968 176.094 -0.140 0.000 1.026 105 V CA -1.001 61.308 62.300 0.015 0.000 0.856 105 V CB 0.802 32.651 31.823 0.044 0.000 1.001 105 V HN 0.503 nan 8.190 nan 0.000 0.424 106 F N 2.920 122.980 119.950 0.183 0.000 2.507 106 F HA 0.739 5.266 4.527 -0.000 0.000 0.327 106 F C 0.163 176.250 175.800 0.479 0.000 1.068 106 F CA -0.793 57.381 58.000 0.289 0.000 0.965 106 F CB 2.058 41.218 39.000 0.267 0.000 1.192 106 F HN 0.316 nan 8.300 nan 0.000 0.476 107 K N 2.241 123.008 120.400 0.612 0.000 2.471 107 K HA 0.284 4.604 4.320 -0.000 0.000 0.252 107 K C -1.021 175.597 176.600 0.030 0.000 0.938 107 K CA -0.817 55.690 56.287 0.368 0.000 0.796 107 K CB 1.341 33.947 32.500 0.177 0.000 1.161 107 K HN 0.576 nan 8.250 nan 0.000 0.425 108 K N 4.484 124.463 120.400 -0.701 0.000 2.349 108 K HA 0.056 4.376 4.320 -0.000 0.000 0.289 108 K C -0.054 176.260 176.600 -0.477 0.000 1.064 108 K CA -0.497 55.123 56.287 -1.111 0.000 0.947 108 K CB 0.291 31.598 32.500 -1.988 0.000 1.007 108 K HN 0.759 nan 8.250 nan 0.000 0.478 109 N N 4.008 122.534 118.700 -0.290 0.000 2.322 109 N HA -0.010 4.730 4.740 -0.000 0.000 0.270 109 N C 0.905 176.318 175.510 -0.160 0.000 1.286 109 N CA 0.281 53.236 53.050 -0.158 0.000 0.948 109 N CB 0.010 38.445 38.487 -0.086 0.000 1.164 109 N HN 0.463 nan 8.380 nan 0.000 0.551 110 A N -0.481 122.280 122.820 -0.100 0.000 1.908 110 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 110 A C 1.947 179.481 177.584 -0.085 0.000 1.181 110 A CA 1.651 53.638 52.037 -0.083 0.000 0.627 110 A CB -0.905 18.064 19.000 -0.053 0.000 0.818 110 A HN 0.685 nan 8.150 nan 0.000 0.445 111 Q N -1.307 118.447 119.800 -0.077 0.000 2.439 111 Q HA 0.155 4.495 4.340 -0.000 0.000 0.211 111 Q C 1.388 177.339 176.000 -0.083 0.000 0.978 111 Q CA 1.118 56.881 55.803 -0.065 0.000 0.897 111 Q CB -0.510 28.197 28.738 -0.051 0.000 0.956 111 Q HN 1.096 nan 8.270 nan 0.000 0.483 112 G N 0.303 109.021 108.800 -0.138 0.000 2.157 112 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 112 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 112 G C -0.394 174.389 174.900 -0.195 0.000 0.979 112 G CA 0.240 45.235 45.100 -0.175 0.000 0.650 112 G HN 0.490 nan 8.290 nan 0.000 0.529 113 E N -0.391 119.715 120.200 -0.156 0.000 2.174 113 E HA 0.502 4.852 4.350 -0.000 0.000 0.282 113 E C -0.481 176.072 176.600 -0.079 0.000 0.992 113 E CA -1.337 55.027 56.400 -0.059 0.000 0.803 113 E CB 0.871 30.573 29.700 0.004 0.000 1.090 113 E HN 0.323 nan 8.360 nan 0.000 0.396 114 W N 3.982 125.317 121.300 0.058 0.000 2.419 114 W HA 0.236 4.896 4.660 -0.000 0.000 0.312 114 W C -0.296 176.353 176.519 0.217 0.000 1.323 114 W CA -0.364 57.045 57.345 0.106 0.000 1.293 114 W CB 0.369 29.831 29.460 0.003 0.000 1.324 114 W HN 0.376 nan 8.180 nan 0.000 0.512 115 L N 3.844 125.335 121.223 0.447 0.000 2.358 115 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 115 L C 0.094 177.220 176.870 0.428 0.000 1.032 115 L CA -1.098 53.972 54.840 0.383 0.000 0.805 115 L CB 1.209 43.391 42.059 0.206 0.000 1.253 115 L HN 0.343 nan 8.230 nan 0.000 0.452 116 C N 1.148 120.536 119.300 0.147 0.000 2.388 116 C HA 0.485 4.944 4.460 -0.000 0.000 0.362 116 C C 1.281 176.279 174.990 0.012 0.000 1.266 116 C CA -0.355 58.495 59.018 -0.281 0.000 2.028 116 C CB 0.416 27.836 27.740 -0.534 0.000 2.440 116 C HN 0.627 nan 8.230 nan 0.000 0.547 117 V N 5.265 125.155 119.914 -0.041 0.000 3.219 117 V HA 0.328 4.448 4.120 -0.000 0.000 0.240 117 V C 0.329 176.458 176.094 0.058 0.000 1.222 117 V CA 0.493 62.830 62.300 0.061 0.000 1.181 117 V CB -0.237 31.625 31.823 0.065 0.000 0.941 117 V HN 0.748 nan 8.190 nan 0.000 0.471 118 I N 1.583 122.162 120.570 0.015 0.000 2.468 118 I HA 0.456 4.626 4.170 -0.000 0.000 0.284 118 I C -1.529 174.640 176.117 0.087 0.000 1.038 118 I CA -0.185 61.144 61.300 0.049 0.000 1.083 118 I CB 2.098 40.121 38.000 0.039 0.000 1.223 118 I HN 0.005 nan 8.210 nan 0.000 0.443 119 D N 6.067 126.565 120.400 0.164 0.000 2.472 119 D HA 0.161 4.800 4.640 -0.000 0.000 0.234 119 D C -0.784 175.679 176.300 0.272 0.000 1.088 119 D CA -0.249 53.932 54.000 0.302 0.000 0.882 119 D CB 0.858 41.870 40.800 0.355 0.000 1.037 119 D HN 0.427 nan 8.370 nan 0.000 0.520 120 N N 1.672 120.529 118.700 0.262 0.000 2.851 120 N HA 0.028 4.768 4.740 -0.000 0.000 0.248 120 N C 0.523 176.141 175.510 0.179 0.000 1.221 120 N CA -0.473 52.690 53.050 0.189 0.000 0.847 120 N CB 0.752 39.291 38.487 0.087 0.000 1.150 120 N HN 0.070 nan 8.380 nan 0.000 0.507 121 S N 1.129 117.014 115.700 0.309 0.000 2.584 121 S HA -0.096 4.373 4.470 -0.000 0.000 0.240 121 S C 0.635 175.203 174.600 -0.053 0.000 0.975 121 S CA 0.563 58.856 58.200 0.154 0.000 0.949 121 S CB -0.525 62.778 63.200 0.171 0.000 0.761 121 S HN 0.539 nan 8.310 nan 0.000 0.536 122 Y N 1.675 121.963 120.300 -0.020 0.000 2.481 122 Y HA 0.412 4.961 4.550 -0.000 0.000 0.258 122 Y C 1.992 177.860 175.900 -0.053 0.000 1.103 122 Y CA -0.427 57.656 58.100 -0.028 0.000 1.287 122 Y CB -0.521 37.928 38.460 -0.019 0.000 1.108 122 Y HN 0.420 nan 8.280 nan 0.000 0.529 123 G N 0.847 109.686 108.800 0.066 0.000 2.566 123 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.280 123 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.280 123 G C 1.226 176.142 174.900 0.025 0.000 1.225 123 G CA 1.002 46.100 45.100 -0.004 0.000 0.966 123 G HN 0.409 nan 8.290 nan 0.000 0.560 124 T N -1.732 112.826 114.554 0.007 0.000 3.113 124 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 124 T C 1.513 176.227 174.700 0.023 0.000 1.143 124 T CA 1.778 63.883 62.100 0.009 0.000 1.090 124 T CB -0.090 68.778 68.868 -0.000 0.000 0.922 124 T HN 0.448 nan 8.240 nan 0.000 0.521 125 D N 1.016 121.444 120.400 0.046 0.000 2.263 125 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 125 D C 1.762 178.101 176.300 0.064 0.000 0.971 125 D CA 0.241 54.279 54.000 0.063 0.000 0.867 125 D CB -0.345 40.513 40.800 0.096 0.000 0.929 125 D HN 0.253 nan 8.370 nan 0.000 0.492 126 L N 0.660 121.915 121.223 0.054 0.000 2.127 126 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 126 L C 2.069 178.926 176.870 -0.022 0.000 1.089 126 L CA 1.108 55.941 54.840 -0.013 0.000 0.757 126 L CB -0.365 41.671 42.059 -0.039 0.000 0.899 126 L HN 0.063 nan 8.230 nan 0.000 0.434 127 I N -1.286 119.280 120.570 -0.006 0.000 2.133 127 I HA -0.128 4.041 4.170 -0.000 0.000 0.238 127 I C 1.630 177.743 176.117 -0.006 0.000 1.074 127 I CA 0.887 62.181 61.300 -0.009 0.000 1.342 127 I CB -0.936 37.061 38.000 -0.004 0.000 1.053 127 I HN 0.328 nan 8.210 nan 0.000 0.404 128 G N 0.000 108.802 108.800 0.003 0.000 5.446 128 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 128 G CA 0.000 45.103 45.100 0.005 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925