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 1l6l_1_3 DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQXXXKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPATQ 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.581 177.584 -0.005 0.000 0.000 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.000 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.000 3 K N 1.525 121.922 120.400 -0.006 0.000 2.220 3 K HA 0.542 4.862 4.320 0.000 0.000 0.283 3 K C -0.215 176.382 176.600 -0.006 0.000 1.098 3 K CA 0.780 57.063 56.287 -0.007 0.000 0.928 3 K CB 1.498 33.993 32.500 -0.007 0.000 1.214 3 K HN 0.767 nan 8.250 nan 0.000 0.442 4 E N 1.601 121.798 120.200 -0.006 0.000 2.314 4 E HA 0.082 4.432 4.350 0.000 0.000 0.216 4 E C -1.676 174.921 176.600 -0.005 0.000 1.048 4 E CA -0.305 56.093 56.400 -0.005 0.000 1.575 4 E CB -0.139 29.559 29.700 -0.003 0.000 3.354 4 E HN 0.506 nan 8.360 nan 0.000 1.075 5 P HA -0.085 nan 4.420 nan 0.000 0.264 5 P C -0.570 176.724 177.300 -0.009 0.000 1.173 5 P CA 0.233 63.329 63.100 -0.007 0.000 0.761 5 P CB 0.300 31.995 31.700 -0.009 0.000 0.794 6 C N 4.041 123.336 119.300 -0.007 0.000 2.583 6 C HA -0.032 4.428 4.460 0.000 0.000 0.399 6 C C 2.051 177.031 174.990 -0.017 0.000 1.437 6 C CA 0.088 59.101 59.018 -0.008 0.000 1.423 6 C CB -1.780 25.958 27.740 -0.004 0.000 2.366 6 C HN 0.590 nan 8.230 nan 0.000 0.624 7 V N 5.123 125.024 119.914 -0.020 0.000 2.871 7 V HA -0.043 4.077 4.120 0.000 0.000 0.256 7 V C 2.041 178.107 176.094 -0.047 0.000 1.082 7 V CA 1.942 64.222 62.300 -0.034 0.000 1.105 7 V CB -0.288 31.516 31.823 -0.032 0.000 0.713 7 V HN 0.937 nan 8.190 nan 0.000 0.473 8 E N 0.420 120.599 120.200 -0.035 0.000 2.478 8 E HA -0.103 4.247 4.350 0.000 0.000 0.198 8 E C 2.115 178.681 176.600 -0.056 0.000 1.046 8 E CA 1.016 57.389 56.400 -0.044 0.000 0.870 8 E CB -0.071 29.629 29.700 -0.001 0.000 0.818 8 E HN 0.834 nan 8.360 nan 0.000 0.527 9 S N 0.229 115.905 115.700 -0.042 0.000 2.461 9 S HA -0.024 4.446 4.470 0.000 0.000 0.228 9 S C 1.893 176.462 174.600 -0.052 0.000 1.005 9 S CA 0.374 58.553 58.200 -0.035 0.000 0.942 9 S CB -0.103 63.084 63.200 -0.021 0.000 0.776 9 S HN 0.187 nan 8.310 nan 0.000 0.514 10 L N 1.502 122.681 121.223 -0.073 0.000 2.168 10 L HA 0.113 4.453 4.340 0.000 0.000 0.203 10 L C 2.691 179.484 176.870 -0.128 0.000 1.078 10 L CA 0.847 55.638 54.840 -0.082 0.000 0.780 10 L CB -0.595 41.416 42.059 -0.080 0.000 0.939 10 L HN 0.384 nan 8.230 nan 0.000 0.451 11 V N -3.142 116.650 119.914 -0.204 0.000 2.970 11 V HA -0.102 4.018 4.120 0.000 0.000 0.260 11 V C 2.503 178.238 176.094 -0.598 0.000 1.100 11 V CA 1.405 63.476 62.300 -0.382 0.000 1.122 11 V CB -0.577 30.982 31.823 -0.439 0.000 0.721 11 V HN 0.490 nan 8.190 nan 0.000 0.483 12 S N 0.508 116.017 115.700 -0.317 0.000 2.402 12 S HA -0.238 4.232 4.470 0.000 0.000 0.229 12 S C 1.944 176.506 174.600 -0.063 0.000 1.021 12 S CA 1.504 59.607 58.200 -0.162 0.000 0.974 12 S CB -0.598 62.588 63.200 -0.023 0.000 0.800 12 S HN 0.730 nan 8.310 nan 0.000 0.484 13 Q N -0.562 119.205 119.800 -0.055 0.000 2.172 13 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 13 Q C 1.889 177.914 176.000 0.041 0.000 0.964 13 Q CA 1.271 57.078 55.803 0.007 0.000 0.855 13 Q CB -0.360 28.383 28.738 0.007 0.000 0.918 13 Q HN 0.740 nan 8.270 nan 0.000 0.444 14 Y N 0.409 120.620 120.300 -0.149 0.000 2.224 14 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 14 Y C 1.506 177.448 175.900 0.070 0.000 1.146 14 Y CA 1.328 59.369 58.100 -0.098 0.000 1.182 14 Y CB -0.261 38.075 38.460 -0.206 0.000 0.983 14 Y HN 0.043 nan 8.280 nan 0.000 0.524 15 F N -0.108 119.833 119.950 -0.014 0.000 2.163 15 F HA -0.239 4.288 4.527 0.000 0.000 0.297 15 F C 2.435 178.185 175.800 -0.083 0.000 1.094 15 F CA 0.897 58.845 58.000 -0.088 0.000 1.290 15 F CB -0.334 38.667 39.000 0.003 0.000 1.017 15 F HN 0.059 nan 8.300 nan 0.000 0.483 16 Q N -0.043 119.849 119.800 0.154 0.000 2.124 16 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 16 Q C 2.050 178.075 176.000 0.042 0.000 0.977 16 Q CA 1.980 57.832 55.803 0.083 0.000 0.850 16 Q CB -0.430 28.347 28.738 0.066 0.000 0.901 16 Q HN 0.342 nan 8.270 nan 0.000 0.429 17 T N 0.464 115.026 114.554 0.012 0.000 2.708 17 T HA -0.128 4.222 4.350 0.000 0.000 0.266 17 T C 1.870 176.561 174.700 -0.015 0.000 1.037 17 T CA 1.282 63.379 62.100 -0.006 0.000 1.146 17 T CB -0.331 68.521 68.868 -0.027 0.000 0.865 17 T HN 0.133 nan 8.240 nan 0.000 0.435 18 V N 1.178 121.040 119.914 -0.087 0.000 2.809 18 V HA -0.119 4.001 4.120 0.000 0.000 0.256 18 V C 2.358 178.482 176.094 0.050 0.000 1.080 18 V CA 1.874 64.134 62.300 -0.066 0.000 1.102 18 V CB -0.792 30.916 31.823 -0.191 0.000 0.705 18 V HN 0.542 nan 8.190 nan 0.000 0.475 19 T N -0.255 114.319 114.554 0.034 0.000 2.851 19 T HA -0.101 4.249 4.350 0.000 0.000 0.262 19 T C 1.534 176.265 174.700 0.050 0.000 1.043 19 T CA 1.434 63.557 62.100 0.038 0.000 1.140 19 T CB -0.294 68.591 68.868 0.028 0.000 0.872 19 T HN 0.519 nan 8.240 nan 0.000 0.446 20 D N 0.271 120.706 120.400 0.058 0.000 2.219 20 D HA -0.055 4.585 4.640 0.000 0.000 0.205 20 D C 1.572 177.913 176.300 0.069 0.000 0.970 20 D CA 0.607 54.637 54.000 0.050 0.000 0.851 20 D CB -0.278 40.550 40.800 0.047 0.000 0.943 20 D HN 0.497 nan 8.370 nan 0.000 0.488 21 Y N 1.560 121.846 120.300 -0.023 0.000 2.128 21 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 21 Y C 2.377 178.266 175.900 -0.019 0.000 1.154 21 Y CA 2.074 60.161 58.100 -0.022 0.000 1.149 21 Y CB -0.289 38.153 38.460 -0.031 0.000 0.976 21 Y HN -0.036 nan 8.280 nan 0.000 0.505 22 G N -0.095 108.634 108.800 -0.119 0.000 2.443 22 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 22 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 22 G C 1.530 176.335 174.900 -0.159 0.000 1.131 22 G CA 0.712 45.691 45.100 -0.201 0.000 0.775 22 G HN 0.390 nan 8.290 nan 0.000 0.547 23 K N 0.557 120.901 120.400 -0.093 0.000 2.148 23 K HA -0.028 4.292 4.320 0.000 0.000 0.204 23 K C 1.893 178.443 176.600 -0.083 0.000 1.050 23 K CA 1.122 57.369 56.287 -0.067 0.000 0.942 23 K CB -0.015 32.466 32.500 -0.031 0.000 0.724 23 K HN 0.197 nan 8.250 nan 0.000 0.446 24 D N 0.885 121.218 120.400 -0.111 0.000 2.117 24 D HA -0.127 4.513 4.640 0.000 0.000 0.197 24 D C 1.659 177.884 176.300 -0.124 0.000 0.987 24 D CA 1.171 55.109 54.000 -0.102 0.000 0.829 24 D CB 0.071 40.810 40.800 -0.101 0.000 0.961 24 D HN 0.075 nan 8.370 nan 0.000 0.460 25 L N 0.157 121.265 121.223 -0.190 0.000 2.446 25 L HA 0.037 4.377 4.340 0.000 0.000 0.219 25 L C 2.097 178.900 176.870 -0.112 0.000 1.116 25 L CA 0.383 55.126 54.840 -0.163 0.000 0.844 25 L CB -0.349 41.573 42.059 -0.229 0.000 0.970 25 L HN -0.042 nan 8.230 nan 0.000 0.457 26 M N 0.022 119.560 119.600 -0.103 0.000 2.117 26 M HA -0.171 4.309 4.480 0.000 0.000 0.262 26 M C 2.033 178.301 176.300 -0.053 0.000 1.065 26 M CA 1.790 57.048 55.300 -0.070 0.000 1.114 26 M CB -0.292 32.272 32.600 -0.060 0.000 1.361 26 M HN 0.248 nan 8.290 nan 0.000 0.408 27 E N -0.441 119.729 120.200 -0.050 0.000 2.204 27 E HA -0.174 4.176 4.350 0.000 0.000 0.194 27 E C 1.879 178.458 176.600 -0.036 0.000 0.989 27 E CA 1.011 57.388 56.400 -0.037 0.000 0.824 27 E CB -0.139 29.542 29.700 -0.032 0.000 0.756 27 E HN 0.585 nan 8.360 nan 0.000 0.477 28 K N 0.476 120.850 120.400 -0.044 0.000 2.148 28 K HA -0.065 4.255 4.320 0.000 0.000 0.204 28 K C 1.989 178.568 176.600 -0.035 0.000 1.050 28 K CA 0.877 57.141 56.287 -0.039 0.000 0.942 28 K CB 0.113 32.585 32.500 -0.047 0.000 0.724 28 K HN -0.011 nan 8.250 nan 0.000 0.446 29 V N 1.820 121.710 119.914 -0.039 0.000 2.970 29 V HA -0.135 3.985 4.120 0.000 0.000 0.260 29 V C 0.987 177.065 176.094 -0.027 0.000 1.100 29 V CA 1.270 63.550 62.300 -0.034 0.000 1.122 29 V CB -0.502 31.298 31.823 -0.037 0.000 0.721 29 V HN 0.215 nan 8.190 nan 0.000 0.483 30 K N 0.235 120.620 120.400 -0.026 0.000 3.277 30 K HA 0.247 4.567 4.320 0.000 0.000 0.280 30 K C 0.646 177.236 176.600 -0.017 0.000 1.182 30 K CA 0.089 56.364 56.287 -0.020 0.000 1.219 30 K CB 0.151 32.639 32.500 -0.019 0.000 1.373 30 K HN 0.377 nan 8.250 nan 0.000 0.392 31 S N 0.007 115.697 115.700 -0.018 0.000 3.798 31 S HA 0.055 4.525 4.470 0.000 0.000 0.227 31 S C -2.465 172.126 174.600 -0.016 0.000 1.126 31 S CA -0.271 57.920 58.200 -0.015 0.000 1.030 31 S CB 0.092 63.283 63.200 -0.015 0.000 1.189 31 S HN 0.332 nan 8.310 nan 0.000 0.464 32 P HA 0.327 nan 4.420 nan 0.000 0.266 32 P C -0.417 176.870 177.300 -0.022 0.000 1.419 32 P CA 0.510 63.598 63.100 -0.020 0.000 1.112 32 P CB 0.727 32.414 31.700 -0.022 0.000 1.438 33 E N 1.908 122.096 120.200 -0.021 0.000 2.831 33 E HA 0.091 4.441 4.350 0.000 0.000 0.254 33 E C 0.290 176.872 176.600 -0.029 0.000 1.015 33 E CA -0.157 56.229 56.400 -0.022 0.000 1.016 33 E CB -0.246 29.444 29.700 -0.016 0.000 2.665 33 E HN 0.236 nan 8.360 nan 0.000 0.583 34 L N 1.644 122.852 121.223 -0.025 0.000 2.583 34 L HA 0.318 4.658 4.340 0.000 0.000 0.239 34 L C -0.007 176.842 176.870 -0.035 0.000 1.347 34 L CA 0.180 54.999 54.840 -0.034 0.000 1.246 34 L CB -0.795 41.250 42.059 -0.023 0.000 1.496 34 L HN 0.062 nan 8.230 nan 0.000 0.413 40 S N 0.558 116.248 115.700 -0.016 0.000 2.447 40 S HA -0.098 4.372 4.470 0.000 0.000 0.233 40 S C 1.612 176.200 174.600 -0.020 0.000 1.006 40 S CA 0.873 59.076 58.200 0.005 0.000 0.957 40 S CB -0.130 63.074 63.200 0.008 0.000 0.773 40 S HN 0.408 nan 8.310 nan 0.000 0.507 41 Y N 0.853 121.000 120.300 -0.255 0.000 2.224 41 Y HA -0.106 4.444 4.550 0.000 0.000 0.289 41 Y C 1.497 177.283 175.900 -0.190 0.000 1.146 41 Y CA 1.791 59.728 58.100 -0.272 0.000 1.182 41 Y CB -0.370 37.849 38.460 -0.402 0.000 0.983 41 Y HN 0.376 nan 8.280 nan 0.000 0.524 42 F N 0.545 120.445 119.950 -0.084 0.000 2.269 42 F HA -0.183 4.344 4.527 0.000 0.000 0.301 42 F C 2.086 177.791 175.800 -0.157 0.000 1.082 42 F CA 1.341 59.251 58.000 -0.151 0.000 1.360 42 F CB -0.124 38.856 39.000 -0.034 0.000 1.041 42 F HN 0.167 nan 8.300 nan 0.000 0.512 43 E N 0.374 120.599 120.200 0.041 0.000 2.057 43 E HA -0.143 4.207 4.350 0.000 0.000 0.190 43 E C 2.013 178.580 176.600 -0.055 0.000 0.969 43 E CA 0.510 56.913 56.400 0.006 0.000 0.812 43 E CB -0.186 29.528 29.700 0.024 0.000 0.777 43 E HN 0.247 nan 8.360 nan 0.000 0.455 44 K N 1.341 121.691 120.400 -0.083 0.000 2.103 44 K HA -0.183 4.137 4.320 0.000 0.000 0.207 44 K C 2.322 178.844 176.600 -0.131 0.000 1.048 44 K CA 1.803 58.040 56.287 -0.083 0.000 0.930 44 K CB -0.063 32.412 32.500 -0.042 0.000 0.716 44 K HN 0.110 nan 8.250 nan 0.000 0.444 45 S N 0.527 116.063 115.700 -0.274 0.000 2.382 45 S HA -0.128 4.342 4.470 0.000 0.000 0.228 45 S C 1.692 176.213 174.600 -0.131 0.000 1.027 45 S CA 1.086 59.125 58.200 -0.267 0.000 0.991 45 S CB -0.175 62.728 63.200 -0.495 0.000 0.823 45 S HN 0.328 nan 8.310 nan 0.000 0.469 46 K N 1.024 121.363 120.400 -0.102 0.000 2.296 46 K HA 0.101 4.421 4.320 0.000 0.000 0.200 46 K C 1.823 178.400 176.600 -0.039 0.000 1.048 46 K CA 0.905 57.160 56.287 -0.054 0.000 0.966 46 K CB -0.073 32.406 32.500 -0.035 0.000 0.754 46 K HN 0.541 nan 8.250 nan 0.000 0.466 47 E N 0.715 120.889 120.200 -0.042 0.000 2.516 47 E HA -0.120 4.230 4.350 0.000 0.000 0.199 47 E C 1.250 177.836 176.600 -0.024 0.000 1.069 47 E CA 0.614 56.997 56.400 -0.028 0.000 0.876 47 E CB 0.238 29.924 29.700 -0.024 0.000 0.843 47 E HN 0.344 nan 8.360 nan 0.000 0.530 48 Q N -0.522 119.262 119.800 -0.028 0.000 2.280 48 Q HA 0.161 4.501 4.340 0.000 0.000 0.244 48 Q C 1.944 177.935 176.000 -0.016 0.000 0.847 48 Q CA -0.109 55.683 55.803 -0.019 0.000 0.945 48 Q CB 0.530 29.259 28.738 -0.016 0.000 1.115 48 Q HN 0.212 nan 8.270 nan 0.000 0.513 49 L N 0.450 121.661 121.223 -0.021 0.000 2.068 49 L HA -0.068 4.272 4.340 0.000 0.000 0.204 49 L C 1.944 178.808 176.870 -0.011 0.000 1.076 49 L CA 1.280 56.111 54.840 -0.015 0.000 0.753 49 L CB -0.047 42.000 42.059 -0.020 0.000 0.910 49 L HN 0.132 nan 8.230 nan 0.000 0.439 50 T N 1.068 115.613 114.554 -0.014 0.000 2.701 50 T HA -0.056 4.294 4.350 0.000 0.000 0.263 50 T C -0.821 173.873 174.700 -0.010 0.000 1.040 50 T CA 1.535 63.628 62.100 -0.011 0.000 1.147 50 T CB -1.312 67.549 68.868 -0.012 0.000 0.865 50 T HN 0.395 nan 8.240 nan 0.000 0.426 51 P HA 0.045 nan 4.420 nan 0.000 0.230 51 P C 1.549 178.843 177.300 -0.009 0.000 1.158 51 P CA 0.551 63.644 63.100 -0.011 0.000 0.769 51 P CB -0.113 31.580 31.700 -0.012 0.000 0.807 52 L N -0.141 121.078 121.223 -0.006 0.000 2.093 52 L HA -0.080 4.260 4.340 0.000 0.000 0.208 52 L C 2.358 179.228 176.870 -0.000 0.000 1.085 52 L CA 1.672 56.511 54.840 -0.002 0.000 0.755 52 L CB -0.932 41.127 42.059 -0.000 0.000 0.904 52 L HN -0.159 nan 8.230 nan 0.000 0.435 53 I N -1.220 119.349 120.570 -0.001 0.000 2.400 53 I HA -0.148 4.022 4.170 0.000 0.000 0.248 53 I C 1.808 177.923 176.117 -0.002 0.000 1.109 53 I CA 0.546 61.846 61.300 0.001 0.000 1.425 53 I CB -0.247 37.754 38.000 0.001 0.000 1.094 53 I HN 0.054 nan 8.210 nan 0.000 0.425 54 K N 0.994 121.390 120.400 -0.007 0.000 2.504 54 K HA -0.053 4.267 4.320 0.000 0.000 0.195 54 K C 1.861 178.451 176.600 -0.017 0.000 1.036 54 K CA 0.407 56.688 56.287 -0.011 0.000 0.984 54 K CB -0.186 32.306 32.500 -0.013 0.000 0.788 54 K HN 0.010 nan 8.250 nan 0.000 0.488 55 K N 0.758 121.150 120.400 -0.013 0.000 2.209 55 K HA -0.000 4.320 4.320 0.000 0.000 0.204 55 K C 1.552 178.139 176.600 -0.022 0.000 1.048 55 K CA 1.149 57.426 56.287 -0.017 0.000 0.940 55 K CB -0.044 32.451 32.500 -0.009 0.000 0.729 55 K HN 0.137 nan 8.250 nan 0.000 0.451 56 A N 0.394 123.206 122.820 -0.013 0.000 2.121 56 A HA -0.026 4.294 4.320 0.000 0.000 0.218 56 A C 2.220 179.782 177.584 -0.036 0.000 1.154 56 A CA 1.554 53.584 52.037 -0.012 0.000 0.679 56 A CB -0.679 18.325 19.000 0.007 0.000 0.795 56 A HN 0.450 nan 8.150 nan 0.000 0.458 57 G N -1.162 107.614 108.800 -0.041 0.000 2.433 57 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 57 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 57 G C 1.602 176.444 174.900 -0.097 0.000 1.186 57 G CA 1.590 46.656 45.100 -0.056 0.000 0.779 57 G HN 0.465 nan 8.290 nan 0.000 0.543 58 T N -0.691 113.801 114.554 -0.102 0.000 3.113 58 T HA 0.128 4.478 4.350 0.000 0.000 0.256 58 T C 1.760 176.330 174.700 -0.218 0.000 1.131 58 T CA 1.378 63.391 62.100 -0.146 0.000 1.074 58 T CB 0.037 68.841 68.868 -0.106 0.000 0.944 58 T HN 0.529 nan 8.240 nan 0.000 0.516 59 E N -0.198 119.894 120.200 -0.179 0.000 2.098 59 E HA 0.129 4.479 4.350 0.000 0.000 0.196 59 E C 1.959 178.399 176.600 -0.267 0.000 0.955 59 E CA 0.038 56.326 56.400 -0.186 0.000 0.936 59 E CB -0.106 29.571 29.700 -0.037 0.000 1.054 59 E HN 0.394 nan 8.360 nan 0.000 0.482 60 L N 1.074 122.253 121.223 -0.073 0.000 2.023 60 L HA -0.103 4.237 4.340 0.000 0.000 0.205 60 L C 2.626 179.477 176.870 -0.032 0.000 1.073 60 L CA 0.665 55.527 54.840 0.037 0.000 0.745 60 L CB -0.423 41.686 42.059 0.083 0.000 0.900 60 L HN 0.127 nan 8.230 nan 0.000 0.435 61 V N 0.351 120.222 119.914 -0.070 0.000 2.453 61 V HA -0.275 3.845 4.120 0.000 0.000 0.252 61 V C 1.949 177.971 176.094 -0.121 0.000 1.068 61 V CA 1.783 64.048 62.300 -0.058 0.000 1.070 61 V CB -0.870 30.922 31.823 -0.052 0.000 0.664 61 V HN 0.501 nan 8.190 nan 0.000 0.461 62 N N -0.408 118.111 118.700 -0.300 0.000 2.550 62 N HA -0.008 4.732 4.740 0.000 0.000 0.186 62 N C 1.204 176.503 175.510 -0.352 0.000 1.110 62 N CA 1.006 53.825 53.050 -0.385 0.000 0.912 62 N CB -0.271 37.879 38.487 -0.561 0.000 0.968 62 N HN 0.597 nan 8.380 nan 0.000 0.448 63 F N -0.826 119.087 119.950 -0.061 0.000 2.695 63 F HA 0.201 4.728 4.527 0.000 0.000 0.303 63 F C 1.314 176.965 175.800 -0.248 0.000 1.091 63 F CA -0.563 57.369 58.000 -0.113 0.000 1.300 63 F CB 0.371 39.317 39.000 -0.091 0.000 1.071 63 F HN -0.089 nan 8.300 nan 0.000 0.578 64 L N -0.433 120.837 121.223 0.078 0.000 2.005 64 L HA -0.164 4.176 4.340 0.000 0.000 0.207 64 L C 2.539 179.497 176.870 0.147 0.000 1.072 64 L CA 1.665 56.599 54.840 0.156 0.000 0.744 64 L CB -1.072 41.081 42.059 0.156 0.000 0.895 64 L HN 0.033 nan 8.230 nan 0.000 0.433 65 S N -2.060 113.707 115.700 0.112 0.000 2.522 65 S HA -0.156 4.314 4.470 0.000 0.000 0.227 65 S C 2.003 176.701 174.600 0.162 0.000 0.986 65 S CA 0.154 58.431 58.200 0.128 0.000 0.929 65 S CB -0.388 62.871 63.200 0.100 0.000 0.769 65 S HN 0.503 nan 8.310 nan 0.000 0.529 66 Y N 0.646 120.870 120.300 -0.127 0.000 2.274 66 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 66 Y C 1.428 177.257 175.900 -0.117 0.000 1.145 66 Y CA 1.562 59.576 58.100 -0.143 0.000 1.203 66 Y CB -0.240 38.116 38.460 -0.173 0.000 0.984 66 Y HN 0.374 nan 8.280 nan 0.000 0.533 67 F N -0.236 119.672 119.950 -0.070 0.000 2.075 67 F HA -0.168 4.359 4.527 0.000 0.000 0.297 67 F C 1.162 176.844 175.800 -0.196 0.000 1.113 67 F CA 0.465 58.319 58.000 -0.243 0.000 1.218 67 F CB -0.625 38.317 39.000 -0.097 0.000 0.984 67 F HN -0.297 nan 8.300 nan 0.000 0.472 68 V N 1.562 121.549 119.914 0.122 0.000 2.242 68 V HA 0.034 4.154 4.120 0.000 0.000 0.242 68 V C 0.051 176.163 176.094 0.030 0.000 1.240 68 V CA 0.660 62.995 62.300 0.059 0.000 1.211 68 V CB -0.559 31.310 31.823 0.077 0.000 1.338 68 V HN 0.379 nan 8.190 nan 0.000 0.499 69 E N 2.046 122.234 120.200 -0.020 0.000 3.902 69 E HA 0.292 4.642 4.350 0.000 0.000 0.247 69 E C -0.138 176.448 176.600 -0.023 0.000 1.284 69 E CA -0.477 55.922 56.400 -0.002 0.000 1.773 69 E CB 0.439 30.150 29.700 0.020 0.000 1.684 69 E HN 0.257 nan 8.360 nan 0.000 0.762 70 L N -0.508 120.669 121.223 -0.076 0.000 5.766 70 L HA -0.192 4.148 4.340 0.000 0.000 0.272 70 L C 0.289 177.146 176.870 -0.022 0.000 1.146 70 L CA 1.891 56.694 54.840 -0.062 0.000 1.320 70 L CB -1.626 40.405 42.059 -0.046 0.000 2.115 70 L HN 0.542 nan 8.230 nan 0.000 0.874 71 G N -0.185 108.606 108.800 -0.015 0.000 2.738 71 G HA2 0.552 4.512 3.960 0.000 0.000 0.281 71 G HA3 0.552 4.512 3.960 0.000 0.000 0.281 71 G C -0.217 174.683 174.900 0.001 0.000 1.527 71 G CA 0.334 45.435 45.100 0.002 0.000 1.132 71 G HN 0.866 nan 8.290 nan 0.000 0.569 72 T N 0.287 114.843 114.554 0.004 0.000 2.752 72 T HA 0.479 4.829 4.350 0.000 0.000 0.295 72 T C -0.233 174.470 174.700 0.005 0.000 0.923 72 T CA -0.517 61.585 62.100 0.003 0.000 1.112 72 T CB 1.721 70.591 68.868 0.004 0.000 0.884 72 T HN 0.322 nan 8.240 nan 0.000 0.525 73 Q N 3.466 123.268 119.800 0.003 0.000 2.316 73 Q HA 0.403 4.743 4.340 0.000 0.000 0.264 73 Q C -2.192 173.810 176.000 0.003 0.000 0.987 73 Q CA -2.063 53.742 55.803 0.004 0.000 0.852 73 Q CB 1.689 30.429 28.738 0.003 0.000 1.287 73 Q HN 0.685 nan 8.270 nan 0.000 0.448 74 P HA 0.239 nan 4.420 nan 0.000 0.270 74 P C -0.688 176.614 177.300 0.002 0.000 1.242 74 P CA 0.061 63.163 63.100 0.003 0.000 0.768 74 P CB 0.795 32.497 31.700 0.004 0.000 0.820 75 A N 3.571 126.392 122.820 0.001 0.000 2.918 75 A HA 0.524 4.844 4.320 0.000 0.000 0.217 75 A C 1.300 178.885 177.584 0.001 0.000 1.936 75 A CA 0.859 52.897 52.037 0.001 0.000 0.878 75 A CB -0.851 18.149 19.000 -0.000 0.000 1.828 75 A HN 0.596 nan 8.150 nan 0.000 0.716 76 T N -2.039 112.515 114.554 0.000 0.000 12.127 76 T HA -0.251 4.099 4.350 0.000 0.000 0.407 76 T C 0.521 175.221 174.700 0.001 0.000 1.530 76 T CA 1.643 63.743 62.100 0.001 0.000 2.499 76 T CB -1.437 67.432 68.868 0.001 0.000 2.756 76 T HN 1.567 nan 8.240 nan 0.000 0.804 77 Q N 0.000 119.801 119.800 0.001 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 77 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481