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_I DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLXSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNF LSYFVELGTQ PATQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.597 176.600 -0.004 0.000 0.000 4 E CA 0.000 56.398 56.400 -0.004 0.000 0.000 4 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 5 P HA 0.215 nan 4.420 nan 0.000 0.276 5 P C -0.626 176.670 177.300 -0.007 0.000 1.252 5 P CA -0.545 62.552 63.100 -0.005 0.000 0.802 5 P CB 0.656 32.354 31.700 -0.004 0.000 1.035 6 C N 1.700 120.995 119.300 -0.008 0.000 2.573 6 C HA 0.041 4.501 4.460 -0.000 0.000 0.369 6 C C 1.864 176.845 174.990 -0.014 0.000 1.205 6 C CA -0.331 58.680 59.018 -0.011 0.000 1.535 6 C CB -1.773 25.960 27.740 -0.011 0.000 2.159 6 C HN 0.519 nan 8.230 nan 0.000 0.558 7 V N 5.242 125.147 119.914 -0.015 0.000 3.241 7 V HA 0.010 4.130 4.120 -0.000 0.000 0.269 7 V C 1.244 177.322 176.094 -0.026 0.000 1.151 7 V CA 1.742 64.031 62.300 -0.017 0.000 1.158 7 V CB -0.405 31.409 31.823 -0.015 0.000 0.764 7 V HN 0.915 nan 8.190 nan 0.000 0.508 8 E N -0.684 119.498 120.200 -0.029 0.000 3.588 8 E HA 0.253 4.602 4.350 -0.000 0.000 0.213 8 E C 0.633 177.211 176.600 -0.037 0.000 1.168 8 E CA 0.565 56.941 56.400 -0.040 0.000 1.254 8 E CB 0.794 30.471 29.700 -0.037 0.000 1.302 8 E HN 0.638 nan 8.360 nan 0.000 0.429 9 S N -0.602 115.076 115.700 -0.036 0.000 2.658 9 S HA 0.159 4.629 4.470 -0.000 0.000 0.277 9 S C 0.154 174.734 174.600 -0.034 0.000 1.078 9 S CA -0.346 57.836 58.200 -0.030 0.000 1.124 9 S CB 0.453 63.642 63.200 -0.018 0.000 1.016 9 S HN 0.185 nan 8.310 nan 0.000 0.543 13 Q N -0.028 119.592 119.800 -0.301 0.000 2.170 13 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 13 Q C 1.377 177.369 176.000 -0.013 0.000 0.976 13 Q CA 2.039 57.781 55.803 -0.101 0.000 0.858 13 Q CB -0.292 28.405 28.738 -0.069 0.000 0.907 13 Q HN 0.997 nan 8.270 nan 0.000 0.433 14 Y N -2.868 117.483 120.300 0.084 0.000 2.571 14 Y HA -0.073 4.477 4.550 -0.000 0.000 0.294 14 Y C 1.773 177.735 175.900 0.104 0.000 1.141 14 Y CA -0.234 57.905 58.100 0.066 0.000 1.308 14 Y CB -0.425 38.062 38.460 0.044 0.000 1.002 14 Y HN 0.027 nan 8.280 nan 0.000 0.551 15 F N 2.394 122.462 119.950 0.197 0.000 2.234 15 F HA -0.103 4.423 4.527 -0.000 0.000 0.299 15 F C 1.959 177.821 175.800 0.104 0.000 1.087 15 F CA 1.256 59.357 58.000 0.169 0.000 1.340 15 F CB -0.413 38.627 39.000 0.066 0.000 1.031 15 F HN 0.092 nan 8.300 nan 0.000 0.500 16 Q N -0.606 119.136 119.800 -0.098 0.000 2.291 16 Q HA -0.106 4.234 4.340 -0.000 0.000 0.205 16 Q C 1.773 177.701 176.000 -0.121 0.000 0.970 16 Q CA 1.751 57.438 55.803 -0.194 0.000 0.876 16 Q CB -0.253 28.451 28.738 -0.058 0.000 0.935 16 Q HN 0.369 nan 8.270 nan 0.000 0.455 17 T N -0.224 114.320 114.554 -0.017 0.000 3.035 17 T HA 0.005 4.355 4.350 -0.000 0.000 0.259 17 T C 1.963 176.682 174.700 0.032 0.000 1.078 17 T CA 0.387 62.499 62.100 0.020 0.000 1.132 17 T CB 0.186 69.092 68.868 0.062 0.000 0.900 17 T HN 0.021 nan 8.240 nan 0.000 0.480 18 V N 1.579 121.510 119.914 0.029 0.000 2.427 18 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 18 V C 2.833 178.953 176.094 0.044 0.000 1.051 18 V CA 1.943 64.298 62.300 0.090 0.000 1.048 18 V CB -0.848 31.082 31.823 0.180 0.000 0.666 18 V HN 0.496 nan 8.190 nan 0.000 0.456 19 T N -0.695 113.756 114.554 -0.171 0.000 2.867 19 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 19 T C 1.548 176.208 174.700 -0.066 0.000 1.057 19 T CA 1.599 63.595 62.100 -0.175 0.000 1.136 19 T CB -0.339 68.324 68.868 -0.341 0.000 0.874 19 T HN 0.500 nan 8.240 nan 0.000 0.466 20 D N -0.211 120.169 120.400 -0.034 0.000 2.183 20 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 20 D C 1.521 177.857 176.300 0.061 0.000 0.969 20 D CA 0.748 54.751 54.000 0.005 0.000 0.842 20 D CB -0.430 40.377 40.800 0.012 0.000 0.957 20 D HN 0.495 nan 8.370 nan 0.000 0.484 21 Y N 1.634 121.912 120.300 -0.037 0.000 2.274 21 Y HA -0.054 4.495 4.550 -0.000 0.000 0.290 21 Y C 2.227 178.117 175.900 -0.017 0.000 1.145 21 Y CA 1.644 59.733 58.100 -0.020 0.000 1.203 21 Y CB -0.433 38.020 38.460 -0.011 0.000 0.984 21 Y HN -0.053 nan 8.280 nan 0.000 0.533 22 G N -0.358 108.396 108.800 -0.076 0.000 2.464 22 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 22 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 22 G C 1.644 176.474 174.900 -0.116 0.000 1.138 22 G CA 0.367 45.378 45.100 -0.148 0.000 0.793 22 G HN 0.364 nan 8.290 nan 0.000 0.539 23 K N 0.543 120.900 120.400 -0.071 0.000 2.217 23 K HA -0.015 4.304 4.320 -0.000 0.000 0.202 23 K C 1.776 178.341 176.600 -0.058 0.000 1.051 23 K CA 0.991 57.246 56.287 -0.053 0.000 0.952 23 K CB 0.056 32.536 32.500 -0.034 0.000 0.736 23 K HN 0.144 nan 8.250 nan 0.000 0.453 24 D N 1.191 121.546 120.400 -0.075 0.000 2.144 24 D HA -0.159 4.480 4.640 -0.000 0.000 0.200 24 D C 1.765 178.010 176.300 -0.092 0.000 0.978 24 D CA 0.731 54.690 54.000 -0.068 0.000 0.833 24 D CB -0.013 40.750 40.800 -0.061 0.000 0.961 24 D HN 0.077 nan 8.370 nan 0.000 0.470 25 L N 0.737 121.875 121.223 -0.142 0.000 2.109 25 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 25 L C 2.108 178.933 176.870 -0.075 0.000 1.086 25 L CA 1.000 55.766 54.840 -0.123 0.000 0.760 25 L CB -0.553 41.407 42.059 -0.165 0.000 0.910 25 L HN 0.045 nan 8.230 nan 0.000 0.437 26 M N -0.197 119.363 119.600 -0.067 0.000 2.159 26 M HA -0.245 4.235 4.480 -0.000 0.000 0.263 26 M C 1.855 178.136 176.300 -0.032 0.000 1.063 26 M CA 1.739 57.013 55.300 -0.043 0.000 1.110 26 M CB -0.019 32.559 32.600 -0.037 0.000 1.374 26 M HN 0.274 nan 8.290 nan 0.000 0.411 27 E N -0.002 120.178 120.200 -0.034 0.000 2.152 27 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 27 E C 1.625 178.212 176.600 -0.022 0.000 0.983 27 E CA 1.010 57.396 56.400 -0.024 0.000 0.818 27 E CB 0.003 29.690 29.700 -0.021 0.000 0.758 27 E HN 0.552 nan 8.360 nan 0.000 0.467 28 K N 0.336 120.718 120.400 -0.030 0.000 2.504 28 K HA -0.010 4.310 4.320 -0.000 0.000 0.195 28 K C 1.546 178.134 176.600 -0.020 0.000 1.036 28 K CA 0.350 56.621 56.287 -0.025 0.000 0.984 28 K CB 0.491 32.971 32.500 -0.034 0.000 0.788 28 K HN -0.015 nan 8.250 nan 0.000 0.488 29 V N 0.536 120.438 119.914 -0.020 0.000 3.263 29 V HA -0.030 4.090 4.120 -0.000 0.000 0.248 29 V C 1.615 177.705 176.094 -0.007 0.000 1.145 29 V CA 0.827 63.119 62.300 -0.012 0.000 1.107 29 V CB 0.103 31.917 31.823 -0.015 0.000 0.797 29 V HN 0.150 nan 8.190 nan 0.000 0.467 30 K N 1.175 121.569 120.400 -0.010 0.000 2.155 30 K HA -0.081 4.238 4.320 -0.000 0.000 0.203 30 K C 2.361 178.958 176.600 -0.005 0.000 1.052 30 K CA 1.544 57.827 56.287 -0.006 0.000 0.948 30 K CB -0.146 32.349 32.500 -0.008 0.000 0.728 30 K HN 0.603 nan 8.250 nan 0.000 0.448 31 S N 1.332 117.028 115.700 -0.007 0.000 2.371 31 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 31 S C -0.795 173.800 174.600 -0.007 0.000 1.029 31 S CA 0.469 58.665 58.200 -0.007 0.000 0.978 31 S CB -1.286 61.909 63.200 -0.009 0.000 0.833 31 S HN 0.114 nan 8.310 nan 0.000 0.466 32 P HA -0.011 nan 4.420 nan 0.000 0.223 32 P C 0.893 178.190 177.300 -0.004 0.000 1.151 32 P CA 0.942 64.037 63.100 -0.009 0.000 0.787 32 P CB -0.119 31.578 31.700 -0.004 0.000 0.788 33 E N -0.228 119.974 120.200 0.004 0.000 2.268 33 E HA -0.054 4.295 4.350 -0.000 0.000 0.195 33 E C 1.967 178.572 176.600 0.008 0.000 0.995 33 E CA 0.725 57.132 56.400 0.012 0.000 0.836 33 E CB -0.283 29.424 29.700 0.013 0.000 0.763 33 E HN 0.342 nan 8.360 nan 0.000 0.491 34 L N -0.071 121.152 121.223 0.001 0.000 2.357 34 L HA 0.064 4.404 4.340 -0.000 0.000 0.211 34 L C 0.691 177.557 176.870 -0.008 0.000 1.075 34 L CA 0.183 55.022 54.840 -0.002 0.000 0.830 34 L CB 0.212 42.269 42.059 -0.003 0.000 0.996 34 L HN 0.056 nan 8.230 nan 0.000 0.467 35 Q N -0.442 119.350 119.800 -0.014 0.000 2.296 35 Q HA 0.755 5.095 4.340 -0.000 0.000 0.254 35 Q C -1.178 174.800 176.000 -0.036 0.000 0.936 35 Q CA -0.537 55.252 55.803 -0.023 0.000 0.834 35 Q CB 2.329 31.055 28.738 -0.020 0.000 1.340 35 Q HN 0.011 nan 8.270 nan 0.000 0.428 36 A N 1.966 124.750 122.820 -0.060 0.000 3.251 36 A HA 0.534 4.854 4.320 -0.000 0.000 0.303 36 A C -1.597 175.888 177.584 -0.164 0.000 1.144 36 A CA -0.763 51.219 52.037 -0.091 0.000 0.606 36 A CB 0.856 19.808 19.000 -0.080 0.000 1.494 36 A HN 0.749 nan 8.150 nan 0.000 0.653 37 E N -0.196 119.846 120.200 -0.262 0.000 2.257 37 E HA 0.515 4.865 4.350 -0.000 0.000 0.278 37 E C 0.298 176.380 176.600 -0.864 0.000 1.049 37 E CA 0.470 56.613 56.400 -0.428 0.000 0.876 37 E CB 0.846 30.335 29.700 -0.351 0.000 1.035 37 E HN 0.963 nan 8.360 nan 0.000 0.419 38 A N 4.994 127.502 122.820 -0.518 0.000 2.480 38 A HA 0.097 4.417 4.320 -0.000 0.000 0.191 38 A C 1.337 178.915 177.584 -0.009 0.000 1.503 38 A CA -0.203 51.627 52.037 -0.344 0.000 1.110 38 A CB 0.274 19.264 19.000 -0.017 0.000 1.401 38 A HN 0.591 nan 8.150 nan 0.000 0.533 39 K N 1.179 121.561 120.400 -0.029 0.000 1.973 39 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 39 K C 2.231 178.895 176.600 0.107 0.000 1.047 39 K CA 2.002 58.328 56.287 0.064 0.000 0.937 39 K CB -0.311 32.203 32.500 0.024 0.000 0.721 39 K HN 0.529 nan 8.250 nan 0.000 0.440 40 S N 0.475 116.232 115.700 0.095 0.000 2.442 40 S HA -0.153 4.317 4.470 -0.000 0.000 0.236 40 S C 1.959 176.661 174.600 0.171 0.000 1.007 40 S CA 0.816 59.097 58.200 0.134 0.000 0.965 40 S CB -0.761 62.523 63.200 0.139 0.000 0.773 40 S HN 0.333 nan 8.310 nan 0.000 0.504 41 Y N 0.110 120.307 120.300 -0.171 0.000 2.352 41 Y HA 0.049 4.599 4.550 -0.000 0.000 0.292 41 Y C 1.079 176.592 175.900 -0.646 0.000 1.136 41 Y CA 0.556 58.392 58.100 -0.441 0.000 1.227 41 Y CB -0.132 37.956 38.460 -0.619 0.000 0.991 41 Y HN 0.320 nan 8.280 nan 0.000 0.545 42 F N -1.346 118.700 119.950 0.161 0.000 2.735 42 F HA 0.167 4.694 4.527 -0.000 0.000 0.308 42 F C 1.336 177.168 175.800 0.054 0.000 1.112 42 F CA -0.342 57.709 58.000 0.085 0.000 1.235 42 F CB 0.283 39.324 39.000 0.068 0.000 1.027 42 F HN -0.055 nan 8.300 nan 0.000 0.528 43 E N 0.878 121.171 120.200 0.154 0.000 2.030 43 E HA -0.099 4.251 4.350 -0.000 0.000 0.189 43 E C 1.859 178.502 176.600 0.071 0.000 0.974 43 E CA 0.571 57.033 56.400 0.103 0.000 0.807 43 E CB 0.068 29.812 29.700 0.074 0.000 0.771 43 E HN 0.177 nan 8.360 nan 0.000 0.451 44 K N 1.214 121.641 120.400 0.043 0.000 2.459 44 K HA -0.036 4.284 4.320 -0.000 0.000 0.193 44 K C 1.988 178.604 176.600 0.027 0.000 1.030 44 K CA 0.729 57.030 56.287 0.024 0.000 1.026 44 K CB 0.168 32.669 32.500 0.001 0.000 0.809 44 K HN 0.054 nan 8.250 nan 0.000 0.504 45 S N 0.636 116.366 115.700 0.050 0.000 2.382 45 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 45 S C 1.585 176.228 174.600 0.072 0.000 1.027 45 S CA 0.857 59.098 58.200 0.068 0.000 0.991 45 S CB -0.106 63.184 63.200 0.150 0.000 0.823 45 S HN 0.292 nan 8.310 nan 0.000 0.469 46 K N 1.139 121.585 120.400 0.076 0.000 2.288 46 K HA 0.051 4.371 4.320 -0.000 0.000 0.201 46 K C 1.541 178.162 176.600 0.035 0.000 1.048 46 K CA 1.097 57.417 56.287 0.056 0.000 0.956 46 K CB -0.109 32.424 32.500 0.054 0.000 0.746 46 K HN 0.571 nan 8.250 nan 0.000 0.461 47 E N 0.548 120.765 120.200 0.030 0.000 2.463 47 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 47 E C 1.131 177.738 176.600 0.012 0.000 1.083 47 E CA 0.217 56.627 56.400 0.017 0.000 0.872 47 E CB 0.333 30.041 29.700 0.013 0.000 0.966 47 E HN 0.239 nan 8.360 nan 0.000 0.491 48 Q N -0.800 119.010 119.800 0.016 0.000 2.477 48 Q HA 0.140 4.479 4.340 -0.000 0.000 0.252 48 Q C 2.097 178.105 176.000 0.013 0.000 0.869 48 Q CA 0.239 56.048 55.803 0.011 0.000 0.969 48 Q CB 0.354 29.098 28.738 0.011 0.000 1.144 48 Q HN 0.302 nan 8.270 nan 0.000 0.577 49 L N 0.513 121.748 121.223 0.020 0.000 2.095 49 L HA -0.046 4.294 4.340 -0.000 0.000 0.204 49 L C 2.227 179.104 176.870 0.013 0.000 1.080 49 L CA 1.325 56.176 54.840 0.019 0.000 0.759 49 L CB -0.591 41.484 42.059 0.026 0.000 0.914 49 L HN 0.131 nan 8.230 nan 0.000 0.439 50 T N 0.230 114.791 114.554 0.013 0.000 2.674 50 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 50 T C -0.498 174.204 174.700 0.003 0.000 1.039 50 T CA 1.347 63.452 62.100 0.008 0.000 1.150 50 T CB -1.140 67.733 68.868 0.009 0.000 0.864 50 T HN 0.189 nan 8.240 nan 0.000 0.427 51 P HA 0.011 nan 4.420 nan 0.000 0.222 51 P C 1.458 178.755 177.300 -0.006 0.000 1.147 51 P CA 0.430 63.527 63.100 -0.004 0.000 0.790 51 P CB -0.122 31.575 31.700 -0.004 0.000 0.780 52 L N -0.861 120.361 121.223 -0.002 0.000 2.093 52 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 52 L C 1.982 178.850 176.870 -0.003 0.000 1.085 52 L CA 1.813 56.653 54.840 -0.001 0.000 0.755 52 L CB -0.823 41.239 42.059 0.004 0.000 0.904 52 L HN -0.090 nan 8.230 nan 0.000 0.435 53 I N -1.239 119.330 120.570 -0.002 0.000 2.480 53 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 53 I C 1.787 177.898 176.117 -0.010 0.000 1.124 53 I CA 0.519 61.818 61.300 -0.003 0.000 1.444 53 I CB -0.241 37.760 38.000 0.001 0.000 1.098 53 I HN 0.053 nan 8.210 nan 0.000 0.428 54 K N 1.142 121.535 120.400 -0.012 0.000 2.525 54 K HA -0.077 4.243 4.320 -0.000 0.000 0.192 54 K C 1.758 178.340 176.600 -0.031 0.000 1.029 54 K CA 0.496 56.772 56.287 -0.019 0.000 1.029 54 K CB -0.261 32.230 32.500 -0.015 0.000 0.814 54 K HN 0.145 nan 8.250 nan 0.000 0.503 55 K N 0.456 120.838 120.400 -0.030 0.000 2.280 55 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 55 K C 1.685 178.243 176.600 -0.069 0.000 1.047 55 K CA 1.087 57.349 56.287 -0.041 0.000 0.942 55 K CB -0.037 32.446 32.500 -0.029 0.000 0.739 55 K HN 0.132 nan 8.250 nan 0.000 0.457 56 A N 0.772 123.552 122.820 -0.067 0.000 2.070 56 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 56 A C 2.214 179.720 177.584 -0.131 0.000 1.159 56 A CA 1.577 53.552 52.037 -0.102 0.000 0.656 56 A CB -0.924 18.039 19.000 -0.062 0.000 0.800 56 A HN 0.542 nan 8.150 nan 0.000 0.453 57 G N -1.376 107.369 108.800 -0.092 0.000 2.440 57 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 57 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 57 G C 1.457 176.288 174.900 -0.115 0.000 1.154 57 G CA 1.622 46.670 45.100 -0.087 0.000 0.767 57 G HN 0.506 nan 8.290 nan 0.000 0.552 58 T N -1.203 113.278 114.554 -0.121 0.000 3.134 58 T HA 0.322 4.671 4.350 -0.000 0.000 0.260 58 T C 1.212 175.791 174.700 -0.201 0.000 1.027 58 T CA 0.637 62.659 62.100 -0.130 0.000 0.913 58 T CB 0.170 68.988 68.868 -0.083 0.000 1.046 58 T HN 0.493 nan 8.240 nan 0.000 0.553 59 E N -0.489 119.530 120.200 -0.301 0.000 3.275 59 E HA 0.255 4.605 4.350 -0.000 0.000 0.182 59 E C 1.580 177.516 176.600 -1.106 0.000 1.217 59 E CA -0.152 55.944 56.400 -0.507 0.000 1.276 59 E CB -0.139 29.395 29.700 -0.277 0.000 1.980 59 E HN 0.303 nan 8.360 nan 0.000 0.516 60 L N 1.475 122.265 121.223 -0.721 0.000 2.056 60 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 60 L C 2.535 179.155 176.870 -0.417 0.000 1.078 60 L CA 0.780 55.249 54.840 -0.619 0.000 0.749 60 L CB -0.265 41.707 42.059 -0.146 0.000 0.901 60 L HN 0.148 nan 8.230 nan 0.000 0.433 61 V N 0.210 119.958 119.914 -0.276 0.000 2.490 61 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 61 V C 2.029 178.033 176.094 -0.150 0.000 1.061 61 V CA 1.738 63.954 62.300 -0.140 0.000 1.064 61 V CB -0.804 30.959 31.823 -0.099 0.000 0.670 61 V HN 0.498 nan 8.190 nan 0.000 0.461 62 N N 0.097 118.630 118.700 -0.279 0.000 2.381 62 N HA -0.049 4.690 4.740 -0.000 0.000 0.182 62 N C 1.604 177.081 175.510 -0.054 0.000 1.025 62 N CA 1.257 54.198 53.050 -0.181 0.000 0.888 62 N CB -0.428 37.928 38.487 -0.218 0.000 0.965 62 N HN 0.574 nan 8.380 nan 0.000 0.438 63 F N -0.034 119.823 119.950 -0.156 0.000 2.206 63 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 63 F C 1.597 177.092 175.800 -0.508 0.000 1.090 63 F CA -0.109 57.690 58.000 -0.334 0.000 1.323 63 F CB -0.073 38.782 39.000 -0.243 0.000 1.028 63 F HN -0.025 nan 8.300 nan 0.000 0.492 64 L N -0.121 121.115 121.223 0.022 0.000 2.042 64 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 64 L C 2.628 179.562 176.870 0.106 0.000 1.076 64 L CA 1.622 56.566 54.840 0.172 0.000 0.749 64 L CB -1.253 40.927 42.059 0.201 0.000 0.893 64 L HN 0.047 nan 8.230 nan 0.000 0.432 65 S N -1.608 114.119 115.700 0.045 0.000 2.402 65 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 65 S C 2.173 176.795 174.600 0.036 0.000 1.021 65 S CA 0.877 59.106 58.200 0.049 0.000 0.974 65 S CB -0.436 62.785 63.200 0.036 0.000 0.800 65 S HN 0.553 nan 8.310 nan 0.000 0.484 66 Y N 1.168 121.371 120.300 -0.161 0.000 2.224 66 Y HA -0.114 4.436 4.550 -0.000 0.000 0.289 66 Y C 1.487 177.319 175.900 -0.113 0.000 1.146 66 Y CA 1.683 59.677 58.100 -0.177 0.000 1.182 66 Y CB -0.658 37.647 38.460 -0.259 0.000 0.983 66 Y HN 0.283 nan 8.280 nan 0.000 0.524 67 F N -0.058 119.776 119.950 -0.193 0.000 2.134 67 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 67 F C 2.393 178.063 175.800 -0.218 0.000 1.097 67 F CA 1.439 59.257 58.000 -0.303 0.000 1.264 67 F CB -1.234 37.732 39.000 -0.057 0.000 1.001 67 F HN -0.030 nan 8.300 nan 0.000 0.479 68 V N -0.398 119.555 119.914 0.065 0.000 2.719 68 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 68 V C 1.970 178.052 176.094 -0.021 0.000 1.065 68 V CA 1.143 63.459 62.300 0.027 0.000 1.086 68 V CB -0.690 31.160 31.823 0.046 0.000 0.700 68 V HN 0.290 nan 8.190 nan 0.000 0.467 69 E N 0.554 120.723 120.200 -0.051 0.000 2.002 69 E HA -0.193 4.157 4.350 -0.000 0.000 0.205 69 E C 1.652 178.223 176.600 -0.049 0.000 1.020 69 E CA 1.236 57.610 56.400 -0.043 0.000 0.856 69 E CB -0.198 29.480 29.700 -0.036 0.000 0.788 69 E HN 0.270 nan 8.360 nan 0.000 0.477 70 L N 0.704 121.877 121.223 -0.083 0.000 2.627 70 L HA 0.105 4.445 4.340 -0.000 0.000 0.232 70 L C 1.487 178.323 176.870 -0.057 0.000 1.150 70 L CA 0.513 55.319 54.840 -0.058 0.000 0.917 70 L CB -0.364 41.665 42.059 -0.050 0.000 1.104 70 L HN 0.152 nan 8.230 nan 0.000 0.445 71 G N -1.066 107.698 108.800 -0.060 0.000 3.496 71 G HA2 0.218 4.177 3.960 -0.000 0.000 0.273 71 G HA3 0.218 4.177 3.960 -0.000 0.000 0.273 71 G C 0.830 175.716 174.900 -0.024 0.000 1.279 71 G CA 0.308 45.383 45.100 -0.042 0.000 1.041 71 G HN 0.341 nan 8.290 nan 0.000 0.539 72 T N -1.317 113.226 114.554 -0.020 0.000 3.220 72 T HA 0.082 4.432 4.350 -0.000 0.000 0.262 72 T C 0.737 175.431 174.700 -0.010 0.000 0.843 72 T CA -0.406 61.686 62.100 -0.012 0.000 0.838 72 T CB 0.363 69.226 68.868 -0.009 0.000 1.262 72 T HN 0.281 nan 8.240 nan 0.000 0.613 73 Q N 2.460 122.254 119.800 -0.010 0.000 2.300 73 Q HA 0.247 4.587 4.340 -0.000 0.000 0.280 73 Q C -1.781 174.216 176.000 -0.005 0.000 1.033 73 Q CA -0.832 54.967 55.803 -0.007 0.000 0.903 73 Q CB 0.456 29.191 28.738 -0.006 0.000 1.195 73 Q HN 0.282 nan 8.270 nan 0.000 0.386 74 P HA 0.099 nan 4.420 nan 0.000 0.330 74 P C -1.232 176.068 177.300 -0.001 0.000 1.436 74 P CA -0.195 62.903 63.100 -0.002 0.000 0.845 74 P CB 0.379 32.078 31.700 -0.002 0.000 2.027 75 A N -2.517 120.302 122.820 -0.000 0.000 2.594 75 A HA 0.674 4.994 4.320 -0.000 0.000 0.291 75 A C -0.125 177.459 177.584 0.001 0.000 1.105 75 A CA 0.357 52.395 52.037 0.001 0.000 0.694 75 A CB 1.073 20.073 19.000 0.000 0.000 1.291 75 A HN 0.526 nan 8.150 nan 0.000 0.410 76 T N -2.004 112.551 114.554 0.002 0.000 3.550 76 T HA 0.188 4.538 4.350 -0.000 0.000 0.186 76 T C 0.695 175.397 174.700 0.002 0.000 0.864 76 T 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