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_E DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQXXXKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQXATQ 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 52.033 52.037 -0.006 0.000 0.000 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.000 3 K N -0.387 120.010 120.400 -0.005 0.000 3.239 3 K HA -0.195 4.125 4.320 -0.000 0.000 0.270 3 K C 0.319 176.917 176.600 -0.004 0.000 1.049 3 K CA 1.172 57.457 56.287 -0.004 0.000 0.769 3 K CB -0.841 31.657 32.500 -0.003 0.000 1.305 3 K HN 0.677 nan 8.250 nan 0.000 0.469 4 E N -0.808 119.389 120.200 -0.006 0.000 1.964 4 E HA 0.013 4.363 4.350 -0.000 0.000 0.242 4 E C -2.046 174.550 176.600 -0.007 0.000 1.079 4 E CA 0.089 56.486 56.400 -0.005 0.000 1.600 4 E CB -0.232 29.465 29.700 -0.005 0.000 3.831 4 E HN 0.366 nan 8.360 nan 0.000 0.963 5 P HA 0.211 nan 4.420 nan 0.000 0.274 5 P C -0.146 177.146 177.300 -0.015 0.000 1.246 5 P CA -0.309 62.784 63.100 -0.012 0.000 0.795 5 P CB 0.687 32.379 31.700 -0.013 0.000 1.006 6 C N 1.347 120.637 119.300 -0.018 0.000 2.482 6 C HA 0.199 4.658 4.460 -0.000 0.000 0.378 6 C C 1.401 176.371 174.990 -0.034 0.000 1.284 6 C CA -0.249 58.756 59.018 -0.023 0.000 1.826 6 C CB -0.834 26.893 27.740 -0.021 0.000 2.473 6 C HN 0.506 nan 8.230 nan 0.000 0.562 7 V N 4.866 124.756 119.914 -0.040 0.000 3.605 7 V HA 0.141 4.261 4.120 -0.000 0.000 0.284 7 V C 1.901 177.944 176.094 -0.084 0.000 1.386 7 V CA 1.143 63.410 62.300 -0.056 0.000 1.053 7 V CB -0.336 31.459 31.823 -0.046 0.000 0.857 7 V HN 1.011 nan 8.190 nan 0.000 0.436 8 E N 0.631 120.787 120.200 -0.074 0.000 2.265 8 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 8 E C 2.128 178.642 176.600 -0.143 0.000 0.996 8 E CA 1.401 57.741 56.400 -0.099 0.000 0.832 8 E CB 0.014 29.685 29.700 -0.048 0.000 0.756 8 E HN 0.829 nan 8.360 nan 0.000 0.491 9 S N 0.201 115.835 115.700 -0.110 0.000 2.419 9 S HA -0.164 4.305 4.470 -0.000 0.000 0.235 9 S C 1.901 176.398 174.600 -0.173 0.000 1.019 9 S CA 0.902 59.033 58.200 -0.114 0.000 0.982 9 S CB -0.348 62.806 63.200 -0.076 0.000 0.789 9 S HN 0.298 nan 8.310 nan 0.000 0.490 10 L N 0.299 121.399 121.223 -0.205 0.000 2.168 10 L HA 0.193 4.533 4.340 -0.000 0.000 0.203 10 L C 2.661 179.234 176.870 -0.496 0.000 1.078 10 L CA 0.595 55.274 54.840 -0.268 0.000 0.780 10 L CB -0.481 41.457 42.059 -0.202 0.000 0.939 10 L HN 0.289 nan 8.230 nan 0.000 0.451 11 V N -0.115 119.484 119.914 -0.526 0.000 3.041 11 V HA -0.153 3.967 4.120 -0.000 0.000 0.260 11 V C 2.487 178.056 176.094 -0.877 0.000 1.105 11 V CA 1.657 63.472 62.300 -0.808 0.000 1.125 11 V CB -0.002 31.557 31.823 -0.439 0.000 0.730 11 V HN 0.608 nan 8.190 nan 0.000 0.479 12 S N -1.041 114.260 115.700 -0.665 0.000 2.481 12 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 12 S C 1.682 175.937 174.600 -0.575 0.000 0.996 12 S CA 1.017 58.758 58.200 -0.765 0.000 0.942 12 S CB -0.321 62.716 63.200 -0.273 0.000 0.768 12 S HN 0.751 nan 8.310 nan 0.000 0.520 13 Q N -0.112 119.423 119.800 -0.441 0.000 2.297 13 Q HA 0.033 4.373 4.340 -0.000 0.000 0.204 13 Q C 1.301 177.250 176.000 -0.085 0.000 0.962 13 Q CA 1.070 56.743 55.803 -0.217 0.000 0.879 13 Q CB -0.381 28.248 28.738 -0.182 0.000 0.947 13 Q HN 0.792 nan 8.270 nan 0.000 0.462 14 Y N -0.840 119.292 120.300 -0.280 0.000 2.352 14 Y HA -0.164 4.386 4.550 -0.000 0.000 0.292 14 Y C 1.748 177.614 175.900 -0.057 0.000 1.136 14 Y CA 0.098 58.085 58.100 -0.188 0.000 1.227 14 Y CB -0.068 38.271 38.460 -0.202 0.000 0.991 14 Y HN 0.148 nan 8.280 nan 0.000 0.545 15 F N 0.436 120.443 119.950 0.096 0.000 2.171 15 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 15 F C 2.315 178.109 175.800 -0.010 0.000 1.090 15 F CA 0.817 58.836 58.000 0.032 0.000 1.293 15 F CB -0.312 38.697 39.000 0.014 0.000 1.013 15 F HN 0.120 nan 8.300 nan 0.000 0.486 16 Q N -0.176 119.721 119.800 0.161 0.000 2.119 16 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 16 Q C 2.074 178.049 176.000 -0.041 0.000 0.972 16 Q CA 1.856 57.691 55.803 0.053 0.000 0.847 16 Q CB -0.407 28.348 28.738 0.030 0.000 0.903 16 Q HN 0.336 nan 8.270 nan 0.000 0.433 17 T N 0.596 115.102 114.554 -0.079 0.000 2.746 17 T HA -0.108 4.241 4.350 -0.000 0.000 0.267 17 T C 2.024 176.402 174.700 -0.536 0.000 1.039 17 T CA 1.318 63.240 62.100 -0.296 0.000 1.142 17 T CB -0.170 68.558 68.868 -0.234 0.000 0.866 17 T HN 0.061 nan 8.240 nan 0.000 0.444 18 V N 1.578 121.351 119.914 -0.235 0.000 2.515 18 V HA -0.137 3.982 4.120 -0.000 0.000 0.250 18 V C 2.733 178.792 176.094 -0.058 0.000 1.058 18 V CA 1.727 63.951 62.300 -0.126 0.000 1.064 18 V CB -1.162 30.693 31.823 0.053 0.000 0.675 18 V HN 0.509 nan 8.190 nan 0.000 0.461 19 T N -0.292 114.237 114.554 -0.040 0.000 2.821 19 T HA -0.165 4.184 4.350 -0.000 0.000 0.267 19 T C 1.639 176.335 174.700 -0.007 0.000 1.046 19 T CA 1.530 63.628 62.100 -0.004 0.000 1.139 19 T CB -0.326 68.548 68.868 0.010 0.000 0.871 19 T HN 0.491 nan 8.240 nan 0.000 0.454 20 D N 0.527 120.883 120.400 -0.073 0.000 2.117 20 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 20 D C 1.875 178.246 176.300 0.117 0.000 0.987 20 D CA 1.189 55.175 54.000 -0.022 0.000 0.829 20 D CB -0.358 40.387 40.800 -0.092 0.000 0.961 20 D HN 0.562 nan 8.370 nan 0.000 0.460 21 Y N 0.840 121.156 120.300 0.026 0.000 2.293 21 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 21 Y C 2.690 178.601 175.900 0.018 0.000 1.137 21 Y CA 0.387 58.498 58.100 0.018 0.000 1.202 21 Y CB -0.153 38.317 38.460 0.016 0.000 0.990 21 Y HN 0.009 nan 8.280 nan 0.000 0.537 22 G N 0.308 109.209 108.800 0.169 0.000 2.421 22 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 22 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 22 G C 1.523 176.468 174.900 0.075 0.000 1.143 22 G CA 0.426 45.586 45.100 0.100 0.000 0.784 22 G HN 0.299 nan 8.290 nan 0.000 0.541 23 K N 0.385 120.829 120.400 0.074 0.000 2.217 23 K HA -0.013 4.306 4.320 -0.000 0.000 0.202 23 K C 1.838 178.475 176.600 0.061 0.000 1.051 23 K CA 0.962 57.283 56.287 0.057 0.000 0.952 23 K CB 0.041 32.569 32.500 0.047 0.000 0.736 23 K HN 0.152 nan 8.250 nan 0.000 0.453 24 D N 1.108 121.557 120.400 0.082 0.000 2.178 24 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 24 D C 1.844 178.173 176.300 0.048 0.000 0.974 24 D CA 1.035 55.075 54.000 0.067 0.000 0.841 24 D CB 0.051 40.899 40.800 0.080 0.000 0.953 24 D HN 0.189 nan 8.370 nan 0.000 0.478 25 L N 0.079 121.333 121.223 0.051 0.000 2.270 25 L HA 0.068 4.407 4.340 -0.000 0.000 0.210 25 L C 2.511 179.402 176.870 0.035 0.000 1.104 25 L CA 0.301 55.164 54.840 0.038 0.000 0.804 25 L CB -0.278 41.805 42.059 0.039 0.000 0.937 25 L HN -0.026 nan 8.230 nan 0.000 0.450 26 M N 0.141 119.764 119.600 0.039 0.000 2.229 26 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 26 M C 1.926 178.245 176.300 0.033 0.000 1.063 26 M CA 1.648 56.968 55.300 0.034 0.000 1.114 26 M CB 0.089 32.709 32.600 0.033 0.000 1.387 26 M HN 0.217 nan 8.290 nan 0.000 0.420 27 E N 0.126 120.346 120.200 0.035 0.000 2.107 27 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 27 E C 0.585 177.206 176.600 0.035 0.000 0.982 27 E CA 0.768 57.189 56.400 0.034 0.000 0.809 27 E CB 0.075 29.794 29.700 0.032 0.000 0.756 27 E HN 0.444 nan 8.360 nan 0.000 0.459 28 K N 1.047 121.466 120.400 0.032 0.000 3.226 28 K HA 0.110 4.430 4.320 -0.000 0.000 0.268 28 K C 0.218 176.836 176.600 0.031 0.000 1.217 28 K CA -0.067 56.238 56.287 0.031 0.000 1.242 28 K CB 0.888 33.403 32.500 0.024 0.000 1.389 28 K HN -0.035 nan 8.250 nan 0.000 0.406 29 V N -1.009 118.925 119.914 0.034 0.000 3.041 29 V HA -0.039 4.081 4.120 -0.000 0.000 0.243 29 V C 0.993 177.108 176.094 0.034 0.000 1.684 29 V CA 0.259 62.578 62.300 0.031 0.000 1.063 29 V CB 0.331 32.169 31.823 0.026 0.000 0.978 29 V HN 0.228 nan 8.190 nan 0.000 0.413 30 K N 1.003 121.426 120.400 0.038 0.000 2.217 30 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 30 K C 1.885 178.517 176.600 0.052 0.000 1.051 30 K CA 1.775 58.087 56.287 0.040 0.000 0.952 30 K CB 0.038 32.562 32.500 0.041 0.000 0.736 30 K HN 0.679 nan 8.250 nan 0.000 0.453 31 S N -0.343 115.395 115.700 0.063 0.000 2.599 31 S HA 0.130 4.600 4.470 -0.000 0.000 0.236 31 S C -1.353 173.299 174.600 0.086 0.000 1.077 31 S CA -0.269 57.983 58.200 0.087 0.000 0.906 31 S CB -0.708 62.559 63.200 0.112 0.000 0.804 31 S HN -0.066 nan 8.310 nan 0.000 0.497 32 P HA -0.096 nan 4.420 nan 0.000 0.218 32 P C 1.050 178.386 177.300 0.060 0.000 1.146 32 P CA 1.374 64.511 63.100 0.062 0.000 0.813 32 P CB -0.177 31.549 31.700 0.045 0.000 0.778 33 E N -1.004 119.225 120.200 0.049 0.000 2.118 33 E HA -0.102 4.247 4.350 -0.000 0.000 0.195 33 E C 0.793 177.419 176.600 0.043 0.000 0.992 33 E CA 0.831 57.253 56.400 0.037 0.000 0.804 33 E CB -0.214 29.500 29.700 0.024 0.000 0.741 33 E HN 0.307 nan 8.360 nan 0.000 0.458 34 L N 0.824 122.083 121.223 0.061 0.000 3.193 34 L HA 0.220 4.560 4.340 -0.000 0.000 0.305 34 L C 0.057 177.057 176.870 0.217 0.000 1.299 34 L CA -0.335 54.547 54.840 0.071 0.000 0.904 34 L CB 0.732 42.779 42.059 -0.021 0.000 1.331 34 L HN 0.008 nan 8.230 nan 0.000 0.588 40 S N 0.784 116.435 115.700 -0.083 0.000 2.370 40 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 40 S C 1.872 176.426 174.600 -0.077 0.000 1.033 40 S CA 1.159 59.268 58.200 -0.152 0.000 1.011 40 S CB -0.699 62.308 63.200 -0.322 0.000 0.852 40 S HN 0.361 nan 8.310 nan 0.000 0.457 41 Y N 0.352 120.650 120.300 -0.004 0.000 2.263 41 Y HA 0.079 4.629 4.550 -0.001 0.000 0.292 41 Y C 2.109 177.900 175.900 -0.182 0.000 1.130 41 Y CA 0.627 58.639 58.100 -0.147 0.000 1.179 41 Y CB -0.455 37.826 38.460 -0.298 0.000 0.998 41 Y HN 0.226 nan 8.280 nan 0.000 0.532 42 F N 0.428 120.457 119.950 0.131 0.000 2.325 42 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 42 F C 2.019 177.848 175.800 0.048 0.000 1.090 42 F CA 1.168 59.214 58.000 0.076 0.000 1.392 42 F CB -0.250 38.779 39.000 0.049 0.000 1.053 42 F HN 0.077 nan 8.300 nan 0.000 0.521 43 E N 0.323 120.644 120.200 0.202 0.000 2.060 43 E HA -0.119 4.231 4.350 -0.000 0.000 0.189 43 E C 2.019 178.668 176.600 0.081 0.000 0.974 43 E CA 0.738 57.207 56.400 0.115 0.000 0.808 43 E CB -0.123 29.623 29.700 0.077 0.000 0.768 43 E HN 0.339 nan 8.360 nan 0.000 0.453 44 K N 0.909 121.355 120.400 0.076 0.000 2.147 44 K HA -0.118 4.201 4.320 -0.000 0.000 0.205 44 K C 2.453 179.082 176.600 0.048 0.000 1.049 44 K CA 1.515 57.838 56.287 0.061 0.000 0.936 44 K CB -0.108 32.439 32.500 0.078 0.000 0.722 44 K HN 0.075 nan 8.250 nan 0.000 0.446 45 S N 1.442 117.171 115.700 0.048 0.000 2.368 45 S HA -0.131 4.338 4.470 -0.000 0.000 0.224 45 S C 1.778 176.399 174.600 0.036 0.000 1.029 45 S CA 0.953 59.169 58.200 0.026 0.000 0.988 45 S CB -0.157 63.046 63.200 0.004 0.000 0.838 45 S HN 0.217 nan 8.310 nan 0.000 0.462 46 K N 1.178 121.611 120.400 0.055 0.000 2.283 46 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 46 K C 1.787 178.408 176.600 0.035 0.000 1.048 46 K CA 1.173 57.489 56.287 0.050 0.000 0.948 46 K CB -0.121 32.416 32.500 0.062 0.000 0.742 46 K HN 0.570 nan 8.250 nan 0.000 0.458 47 E N 0.486 120.706 120.200 0.034 0.000 2.511 47 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 47 E C 1.259 177.870 176.600 0.018 0.000 1.066 47 E CA 0.426 56.840 56.400 0.025 0.000 0.871 47 E CB 0.282 29.998 29.700 0.026 0.000 0.863 47 E HN 0.350 nan 8.360 nan 0.000 0.520 48 Q N -0.693 119.118 119.800 0.018 0.000 2.422 48 Q HA 0.098 4.438 4.340 -0.000 0.000 0.255 48 Q C 1.848 177.854 176.000 0.010 0.000 0.864 48 Q CA -0.150 55.660 55.803 0.012 0.000 0.968 48 Q CB 0.554 29.297 28.738 0.008 0.000 1.130 48 Q HN 0.147 nan 8.270 nan 0.000 0.556 49 L N 0.439 121.670 121.223 0.014 0.000 2.034 49 L HA -0.052 4.288 4.340 -0.000 0.000 0.203 49 L C 2.145 179.022 176.870 0.012 0.000 1.074 49 L CA 1.891 56.739 54.840 0.014 0.000 0.748 49 L CB -1.186 40.885 42.059 0.019 0.000 0.905 49 L HN 0.250 nan 8.230 nan 0.000 0.439 50 T N 0.637 115.200 114.554 0.015 0.000 2.674 50 T HA -0.078 4.271 4.350 -0.000 0.000 0.265 50 T C -0.516 174.188 174.700 0.007 0.000 1.039 50 T CA 1.268 63.375 62.100 0.011 0.000 1.150 50 T CB -1.161 67.715 68.868 0.014 0.000 0.864 50 T HN 0.190 nan 8.240 nan 0.000 0.427 51 P HA 0.053 nan 4.420 nan 0.000 0.225 51 P C 1.516 178.815 177.300 -0.001 0.000 1.148 51 P CA 0.485 63.587 63.100 0.002 0.000 0.779 51 P CB -0.161 31.541 31.700 0.004 0.000 0.780 52 L N -0.971 120.253 121.223 0.001 0.000 2.017 52 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 52 L C 2.038 178.906 176.870 -0.003 0.000 1.073 52 L CA 1.751 56.591 54.840 0.000 0.000 0.745 52 L CB -0.402 41.659 42.059 0.004 0.000 0.894 52 L HN -0.106 nan 8.230 nan 0.000 0.432 53 I N -0.526 120.043 120.570 -0.002 0.000 2.353 53 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 53 I C 2.018 178.129 176.117 -0.010 0.000 1.119 53 I CA 0.758 62.056 61.300 -0.004 0.000 1.417 53 I CB -0.199 37.801 38.000 -0.000 0.000 1.078 53 I HN 0.106 nan 8.210 nan 0.000 0.421 54 K N 1.025 121.419 120.400 -0.009 0.000 2.504 54 K HA -0.093 4.226 4.320 -0.000 0.000 0.195 54 K C 1.789 178.375 176.600 -0.023 0.000 1.036 54 K CA 0.603 56.881 56.287 -0.014 0.000 0.984 54 K CB -0.247 32.248 32.500 -0.008 0.000 0.788 54 K HN 0.145 nan 8.250 nan 0.000 0.488 55 K N 0.225 120.611 120.400 -0.024 0.000 2.362 55 K HA -0.022 4.298 4.320 -0.000 0.000 0.200 55 K C 1.668 178.231 176.600 -0.062 0.000 1.046 55 K CA 0.878 57.145 56.287 -0.034 0.000 0.952 55 K CB 0.009 32.494 32.500 -0.025 0.000 0.753 55 K HN 0.143 nan 8.250 nan 0.000 0.466 56 A N 0.660 123.444 122.820 -0.060 0.000 2.019 56 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 56 A C 2.203 179.724 177.584 -0.105 0.000 1.164 56 A CA 1.599 53.582 52.037 -0.090 0.000 0.644 56 A CB -0.866 18.101 19.000 -0.056 0.000 0.805 56 A HN 0.505 nan 8.150 nan 0.000 0.449 57 G N -1.429 107.330 108.800 -0.069 0.000 2.442 57 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 57 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 57 G C 1.324 176.180 174.900 -0.074 0.000 1.141 57 G CA 1.569 46.635 45.100 -0.057 0.000 0.763 57 G HN 0.511 nan 8.290 nan 0.000 0.554 58 T N -1.064 113.437 114.554 -0.089 0.000 3.269 58 T HA 0.398 4.747 4.350 -0.000 0.000 0.269 58 T C 0.735 175.331 174.700 -0.174 0.000 0.993 58 T CA 0.345 62.389 62.100 -0.095 0.000 0.909 58 T CB 0.034 68.870 68.868 -0.054 0.000 1.115 58 T HN 0.496 nan 8.240 nan 0.000 0.543 59 E N -0.553 119.469 120.200 -0.297 0.000 3.730 59 E HA 0.199 4.548 4.350 -0.000 0.000 0.233 59 E C 1.185 177.127 176.600 -1.097 0.000 1.281 59 E CA -0.172 55.872 56.400 -0.593 0.000 1.519 59 E CB -0.410 29.083 29.700 -0.346 0.000 2.292 59 E HN 0.299 nan 8.360 nan 0.000 0.655 60 L N 1.727 122.579 121.223 -0.618 0.000 2.046 60 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 60 L C 2.590 179.357 176.870 -0.172 0.000 1.077 60 L CA 1.036 55.657 54.840 -0.364 0.000 0.747 60 L CB -0.300 41.709 42.059 -0.084 0.000 0.896 60 L HN 0.162 nan 8.230 nan 0.000 0.432 61 V N 0.135 119.968 119.914 -0.136 0.000 2.490 61 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 61 V C 2.123 178.226 176.094 0.015 0.000 1.061 61 V CA 1.726 64.006 62.300 -0.033 0.000 1.064 61 V CB -0.754 31.049 31.823 -0.033 0.000 0.670 61 V HN 0.488 nan 8.190 nan 0.000 0.461 62 N N 0.067 118.726 118.700 -0.068 0.000 2.244 62 N HA -0.047 4.692 4.740 -0.000 0.000 0.183 62 N C 1.715 177.392 175.510 0.277 0.000 1.016 62 N CA 1.370 54.457 53.050 0.061 0.000 0.866 62 N CB -0.421 38.041 38.487 -0.040 0.000 0.980 62 N HN 0.549 nan 8.380 nan 0.000 0.430 63 F N 0.210 120.259 119.950 0.164 0.000 2.113 63 F HA -0.079 4.448 4.527 -0.001 0.000 0.297 63 F C 1.706 177.741 175.800 0.392 0.000 1.103 63 F CA 0.127 58.265 58.000 0.230 0.000 1.248 63 F CB -0.103 39.038 39.000 0.234 0.000 0.999 63 F HN -0.020 nan 8.300 nan 0.000 0.475 64 L N -0.320 121.192 121.223 0.482 0.000 2.201 64 L HA -0.176 4.163 4.340 -0.000 0.000 0.212 64 L C 2.557 179.602 176.870 0.290 0.000 1.105 64 L CA 1.272 56.320 54.840 0.347 0.000 0.775 64 L CB -1.066 41.078 42.059 0.142 0.000 0.913 64 L HN 0.031 nan 8.230 nan 0.000 0.440 65 S N -1.445 114.407 115.700 0.253 0.000 2.355 65 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 65 S C 1.945 176.620 174.600 0.125 0.000 1.031 65 S CA 1.097 59.392 58.200 0.157 0.000 0.993 65 S CB -0.266 63.023 63.200 0.149 0.000 0.859 65 S HN 0.456 nan 8.310 nan 0.000 0.453 66 Y N -0.076 120.311 120.300 0.145 0.000 2.546 66 Y HA 0.273 4.823 4.550 -0.000 0.000 0.287 66 Y C 1.550 177.496 175.900 0.077 0.000 1.158 66 Y CA -0.022 58.131 58.100 0.088 0.000 1.307 66 Y CB -0.247 38.245 38.460 0.053 0.000 1.036 66 Y HN 0.331 nan 8.280 nan 0.000 0.532 67 F N -1.243 118.809 119.950 0.170 0.000 2.259 67 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 67 F C 2.000 177.836 175.800 0.059 0.000 1.088 67 F CA 0.986 59.050 58.000 0.107 0.000 1.358 67 F CB 0.025 39.084 39.000 0.099 0.000 1.040 67 F HN -0.190 nan 8.300 nan 0.000 0.505 68 V N -0.537 119.524 119.914 0.244 0.000 2.488 68 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 68 V C 1.938 178.070 176.094 0.064 0.000 1.046 68 V CA 1.612 63.989 62.300 0.129 0.000 1.053 68 V CB -0.577 31.290 31.823 0.073 0.000 0.679 68 V HN 0.267 nan 8.190 nan 0.000 0.458 69 E N 0.267 120.479 120.200 0.020 0.000 2.023 69 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 69 E C 2.092 178.701 176.600 0.015 0.000 1.003 69 E CA 1.503 57.888 56.400 -0.025 0.000 0.809 69 E CB -0.227 29.398 29.700 -0.125 0.000 0.755 69 E HN 0.366 nan 8.360 nan 0.000 0.449 70 L N 0.375 121.620 121.223 0.036 0.000 2.395 70 L HA 0.073 4.413 4.340 -0.000 0.000 0.218 70 L C 1.894 178.777 176.870 0.021 0.000 1.130 70 L CA 1.158 56.010 54.840 0.020 0.000 0.826 70 L CB -0.143 41.912 42.059 -0.007 0.000 0.941 70 L HN 0.078 nan 8.230 nan 0.000 0.451 71 G N -1.903 106.931 108.800 0.055 0.000 3.061 71 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.208 71 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.208 71 G C 0.574 175.507 174.900 0.056 0.000 1.175 71 G CA 0.765 45.914 45.100 0.080 0.000 0.812 71 G HN 0.387 nan 8.290 nan 0.000 0.523 72 T N -0.430 114.146 114.554 0.036 0.000 3.460 72 T HA 0.308 4.657 4.350 -0.000 0.000 0.304 72 T C -0.006 174.704 174.700 0.016 0.000 0.991 72 T CA -0.395 61.720 62.100 0.025 0.000 0.975 72 T CB 0.201 69.082 68.868 0.021 0.000 1.196 72 T HN 0.655 nan 8.240 nan 0.000 0.490 76 T N -0.158 114.399 114.554 0.006 0.000 12.282 76 T HA -0.329 4.021 4.350 -0.000 0.000 0.404 76 T C 0.953 175.655 174.700 0.004 0.000 1.460 76 T CA 2.498 64.601 62.100 0.005 0.000 2.303 76 T CB -1.146 67.725 68.868 0.005 0.000 2.746 76 T HN 1.150 nan 8.240 nan 0.000 0.738 77 Q N 0.000 119.802 119.800 0.003 0.000 2.315 77 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 77 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 77 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481