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 2ou1_1_A DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNX LSYFVELGTQ PAT 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 0.000 176.598 176.600 -0.003 0.000 0.000 4 E CA 0.000 56.400 56.400 -0.001 0.000 0.000 4 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 5 P HA 0.337 nan 4.420 nan 0.000 0.292 5 P C -0.524 176.770 177.300 -0.009 0.000 1.449 5 P CA -0.501 62.595 63.100 -0.007 0.000 1.086 5 P CB 1.021 32.717 31.700 -0.006 0.000 1.037 6 C N 3.304 122.596 119.300 -0.013 0.000 2.833 6 C HA -0.001 4.459 4.460 0.000 0.000 0.394 6 C C 1.904 176.877 174.990 -0.029 0.000 1.136 6 C CA -0.080 58.928 59.018 -0.017 0.000 1.250 6 C CB -1.901 25.828 27.740 -0.018 0.000 1.848 6 C HN 0.567 nan 8.230 nan 0.000 0.572 7 V N 4.904 124.803 119.914 -0.025 0.000 3.305 7 V HA -0.058 4.063 4.120 0.000 0.000 0.269 7 V C 2.056 178.110 176.094 -0.066 0.000 1.157 7 V CA 1.831 64.107 62.300 -0.040 0.000 1.157 7 V CB -0.427 31.388 31.823 -0.015 0.000 0.772 7 V HN 0.885 nan 8.190 nan 0.000 0.498 8 E N 0.446 120.620 120.200 -0.042 0.000 2.472 8 E HA -0.143 4.207 4.350 0.000 0.000 0.200 8 E C 2.189 178.741 176.600 -0.080 0.000 1.046 8 E CA 1.158 57.535 56.400 -0.038 0.000 0.871 8 E CB -0.119 29.578 29.700 -0.004 0.000 0.806 8 E HN 0.865 nan 8.360 nan 0.000 0.533 9 S N 0.803 116.442 115.700 -0.101 0.000 2.387 9 S HA -0.075 4.395 4.470 0.000 0.000 0.226 9 S C 2.035 176.500 174.600 -0.225 0.000 1.026 9 S CA 0.495 58.622 58.200 -0.122 0.000 0.972 9 S CB -0.309 62.834 63.200 -0.095 0.000 0.814 9 S HN 0.186 nan 8.310 nan 0.000 0.477 10 L N 1.096 122.131 121.223 -0.313 0.000 2.131 10 L HA 0.049 4.389 4.340 0.000 0.000 0.206 10 L C 2.629 178.902 176.870 -0.995 0.000 1.087 10 L CA 0.531 54.984 54.840 -0.645 0.000 0.767 10 L CB -0.628 41.105 42.059 -0.543 0.000 0.917 10 L HN 0.216 nan 8.230 nan 0.000 0.441 11 V N 0.087 119.695 119.914 -0.511 0.000 2.343 11 V HA -0.270 3.850 4.120 0.000 0.000 0.247 11 V C 2.732 178.665 176.094 -0.268 0.000 1.051 11 V CA 2.091 64.193 62.300 -0.329 0.000 1.036 11 V CB -0.650 31.159 31.823 -0.023 0.000 0.654 11 V HN 0.621 nan 8.190 nan 0.000 0.451 12 S N -0.170 115.446 115.700 -0.141 0.000 2.368 12 S HA -0.273 4.197 4.470 0.000 0.000 0.224 12 S C 1.916 176.464 174.600 -0.086 0.000 1.029 12 S CA 1.439 59.630 58.200 -0.015 0.000 0.988 12 S CB -0.498 62.692 63.200 -0.016 0.000 0.838 12 S HN 0.674 nan 8.310 nan 0.000 0.462 13 Q N 0.111 119.772 119.800 -0.232 0.000 2.124 13 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 13 Q C 1.901 177.820 176.000 -0.136 0.000 0.977 13 Q CA 1.658 57.341 55.803 -0.200 0.000 0.850 13 Q CB -0.403 28.180 28.738 -0.258 0.000 0.901 13 Q HN 0.786 nan 8.270 nan 0.000 0.429 14 Y N -1.144 118.992 120.300 -0.274 0.000 2.274 14 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 14 Y C 1.673 177.365 175.900 -0.346 0.000 1.145 14 Y CA 0.342 58.209 58.100 -0.388 0.000 1.203 14 Y CB 0.023 38.106 38.460 -0.629 0.000 0.984 14 Y HN 0.117 nan 8.280 nan 0.000 0.533 15 F N -0.697 119.325 119.950 0.120 0.000 2.619 15 F HA -0.060 4.467 4.527 0.000 0.000 0.293 15 F C 2.142 177.942 175.800 -0.000 0.000 1.119 15 F CA 0.117 58.152 58.000 0.059 0.000 1.445 15 F CB -0.109 38.922 39.000 0.052 0.000 1.119 15 F HN -0.029 nan 8.300 nan 0.000 0.573 16 Q N 0.021 119.883 119.800 0.104 0.000 2.224 16 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 16 Q C 1.899 177.870 176.000 -0.048 0.000 0.970 16 Q CA 1.740 57.559 55.803 0.026 0.000 0.865 16 Q CB -0.242 28.489 28.738 -0.011 0.000 0.922 16 Q HN 0.313 nan 8.270 nan 0.000 0.445 17 T N -0.007 114.490 114.554 -0.096 0.000 2.904 17 T HA -0.052 4.298 4.350 0.000 0.000 0.267 17 T C 1.930 176.335 174.700 -0.491 0.000 1.059 17 T CA 0.746 62.660 62.100 -0.309 0.000 1.137 17 T CB 0.030 68.722 68.868 -0.293 0.000 0.879 17 T HN 0.048 nan 8.240 nan 0.000 0.467 18 V N 1.359 121.201 119.914 -0.119 0.000 2.515 18 V HA -0.152 3.968 4.120 0.000 0.000 0.250 18 V C 2.775 178.905 176.094 0.060 0.000 1.058 18 V CA 1.719 64.072 62.300 0.089 0.000 1.064 18 V CB -0.949 31.033 31.823 0.264 0.000 0.675 18 V HN 0.467 nan 8.190 nan 0.000 0.461 19 T N -0.498 114.065 114.554 0.015 0.000 2.821 19 T HA -0.163 4.188 4.350 0.000 0.000 0.267 19 T C 1.646 176.343 174.700 -0.005 0.000 1.046 19 T CA 1.514 63.626 62.100 0.020 0.000 1.139 19 T CB -0.316 68.561 68.868 0.015 0.000 0.871 19 T HN 0.515 nan 8.240 nan 0.000 0.454 20 D N 0.001 120.348 120.400 -0.089 0.000 2.144 20 D HA -0.052 4.588 4.640 0.000 0.000 0.200 20 D C 1.758 178.063 176.300 0.008 0.000 0.978 20 D CA 1.127 55.073 54.000 -0.090 0.000 0.833 20 D CB -0.281 40.405 40.800 -0.189 0.000 0.961 20 D HN 0.576 nan 8.370 nan 0.000 0.470 21 Y N 0.914 121.237 120.300 0.037 0.000 2.242 21 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 21 Y C 2.723 178.639 175.900 0.026 0.000 1.137 21 Y CA 0.585 58.704 58.100 0.031 0.000 1.181 21 Y CB -0.166 38.316 38.460 0.037 0.000 0.989 21 Y HN 0.005 nan 8.280 nan 0.000 0.527 22 G N 0.069 108.977 108.800 0.180 0.000 2.421 22 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 22 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 22 G C 1.526 176.471 174.900 0.075 0.000 1.143 22 G CA 0.501 45.666 45.100 0.107 0.000 0.784 22 G HN 0.295 nan 8.290 nan 0.000 0.541 23 K N 0.240 120.680 120.400 0.067 0.000 2.167 23 K HA -0.001 4.319 4.320 0.000 0.000 0.203 23 K C 1.892 178.525 176.600 0.054 0.000 1.052 23 K CA 0.925 57.239 56.287 0.047 0.000 0.956 23 K CB 0.040 32.558 32.500 0.030 0.000 0.735 23 K HN 0.114 nan 8.250 nan 0.000 0.451 24 D N 1.221 121.669 120.400 0.081 0.000 2.144 24 D HA -0.120 4.521 4.640 0.000 0.000 0.200 24 D C 1.924 178.259 176.300 0.059 0.000 0.978 24 D CA 1.009 55.057 54.000 0.080 0.000 0.833 24 D CB -0.022 40.853 40.800 0.126 0.000 0.961 24 D HN 0.139 nan 8.370 nan 0.000 0.470 25 L N 0.279 121.540 121.223 0.063 0.000 2.093 25 L HA -0.048 4.292 4.340 0.000 0.000 0.208 25 L C 2.576 179.465 176.870 0.032 0.000 1.085 25 L CA 0.583 55.448 54.840 0.042 0.000 0.755 25 L CB -0.317 41.768 42.059 0.043 0.000 0.904 25 L HN 0.020 nan 8.230 nan 0.000 0.435 26 M N -0.122 119.500 119.600 0.035 0.000 2.229 26 M HA -0.197 4.283 4.480 0.000 0.000 0.264 26 M C 1.936 178.250 176.300 0.022 0.000 1.063 26 M CA 1.694 57.011 55.300 0.027 0.000 1.114 26 M CB 0.050 32.667 32.600 0.027 0.000 1.387 26 M HN 0.220 nan 8.290 nan 0.000 0.420 27 E N 0.001 120.216 120.200 0.025 0.000 2.112 27 E HA -0.141 4.209 4.350 0.000 0.000 0.190 27 E C 1.614 178.223 176.600 0.016 0.000 0.979 27 E CA 0.882 57.295 56.400 0.021 0.000 0.814 27 E CB 0.074 29.788 29.700 0.024 0.000 0.762 27 E HN 0.528 nan 8.360 nan 0.000 0.460 28 K N 0.419 120.829 120.400 0.017 0.000 2.504 28 K HA -0.027 4.293 4.320 0.000 0.000 0.195 28 K C 1.727 178.331 176.600 0.006 0.000 1.036 28 K CA 0.303 56.596 56.287 0.010 0.000 0.984 28 K CB 0.390 32.897 32.500 0.011 0.000 0.788 28 K HN -0.020 nan 8.250 nan 0.000 0.488 29 V N 1.063 120.982 119.914 0.009 0.000 2.436 29 V HA -0.123 3.997 4.120 0.000 0.000 0.240 29 V C 1.724 177.821 176.094 0.004 0.000 1.040 29 V CA 1.206 63.510 62.300 0.006 0.000 1.052 29 V CB -0.137 31.692 31.823 0.011 0.000 0.707 29 V HN 0.171 nan 8.190 nan 0.000 0.469 30 K N 1.190 121.595 120.400 0.008 0.000 2.281 30 K HA -0.157 4.163 4.320 0.000 0.000 0.203 30 K C 2.242 178.844 176.600 0.004 0.000 1.046 30 K CA 1.681 57.973 56.287 0.008 0.000 0.938 30 K CB -0.250 32.257 32.500 0.012 0.000 0.737 30 K HN 0.650 nan 8.250 nan 0.000 0.458 31 S N 1.028 116.728 115.700 -0.000 0.000 2.335 31 S HA -0.026 4.444 4.470 0.000 0.000 0.217 31 S C -0.991 173.597 174.600 -0.020 0.000 1.032 31 S CA 0.450 58.646 58.200 -0.007 0.000 0.985 31 S CB -1.323 61.874 63.200 -0.005 0.000 0.896 31 S HN 0.090 nan 8.310 nan 0.000 0.445 32 P HA 0.129 nan 4.420 nan 0.000 0.229 32 P C 1.028 178.295 177.300 -0.056 0.000 1.160 32 P CA 0.736 63.807 63.100 -0.047 0.000 0.777 32 P CB -0.095 31.580 31.700 -0.042 0.000 0.814 33 E N -0.625 119.558 120.200 -0.030 0.000 2.204 33 E HA -0.056 4.294 4.350 0.000 0.000 0.195 33 E C 0.499 177.085 176.600 -0.022 0.000 0.990 33 E CA 0.813 57.202 56.400 -0.020 0.000 0.821 33 E CB -0.086 29.615 29.700 0.001 0.000 0.750 33 E HN 0.282 nan 8.360 nan 0.000 0.477 34 L N 0.287 121.498 121.223 -0.019 0.000 2.669 34 L HA 0.245 4.585 4.340 0.000 0.000 0.273 34 L C 0.271 177.134 176.870 -0.012 0.000 1.441 34 L CA -0.076 54.765 54.840 0.001 0.000 0.745 34 L CB 0.767 42.848 42.059 0.038 0.000 1.044 34 L HN 0.008 nan 8.230 nan 0.000 0.523 35 Q N -0.389 119.374 119.800 -0.062 0.000 1.732 35 Q HA 0.110 4.450 4.340 0.000 0.000 0.146 35 Q C 1.560 177.492 176.000 -0.114 0.000 0.547 35 Q CA 0.742 56.509 55.803 -0.061 0.000 0.858 35 Q CB -0.194 28.523 28.738 -0.035 0.000 0.964 35 Q HN 0.300 nan 8.270 nan 0.000 0.230 36 A N 1.372 124.120 122.820 -0.119 0.000 1.852 36 A HA -0.255 4.065 4.320 0.000 0.000 0.217 36 A C 1.597 179.036 177.584 -0.242 0.000 1.215 36 A CA 2.303 54.256 52.037 -0.140 0.000 0.641 36 A CB -0.634 18.300 19.000 -0.111 0.000 0.838 36 A HN 0.605 nan 8.150 nan 0.000 0.450 37 E N -1.821 118.155 120.200 -0.374 0.000 2.330 37 E HA 0.283 4.633 4.350 0.000 0.000 0.200 37 E C 2.204 178.021 176.600 -1.305 0.000 0.922 37 E CA 0.421 56.367 56.400 -0.757 0.000 0.935 37 E CB -0.010 29.299 29.700 -0.652 0.000 0.917 37 E HN 0.533 nan 8.360 nan 0.000 0.491 38 A N 2.077 124.429 122.820 -0.781 0.000 1.948 38 A HA -0.241 4.079 4.320 0.000 0.000 0.220 38 A C 1.970 179.102 177.584 -0.753 0.000 1.177 38 A CA 1.606 53.279 52.037 -0.607 0.000 0.636 38 A CB -0.244 18.615 19.000 -0.236 0.000 0.815 38 A HN 0.015 nan 8.150 nan 0.000 0.449 39 K N -0.246 119.868 120.400 -0.478 0.000 2.211 39 K HA -0.030 4.290 4.320 0.000 0.000 0.201 39 K C 2.301 178.763 176.600 -0.230 0.000 1.052 39 K CA 1.025 57.157 56.287 -0.258 0.000 0.973 39 K CB -0.050 32.466 32.500 0.026 0.000 0.766 39 K HN 0.634 nan 8.250 nan 0.000 0.466 40 S N 0.420 115.944 115.700 -0.293 0.000 2.419 40 S HA -0.153 4.317 4.470 0.000 0.000 0.233 40 S C 1.865 176.432 174.600 -0.056 0.000 1.016 40 S CA 0.721 58.829 58.200 -0.153 0.000 0.974 40 S CB -0.678 62.419 63.200 -0.173 0.000 0.786 40 S HN 0.344 nan 8.310 nan 0.000 0.492 41 Y N 0.624 120.761 120.300 -0.272 0.000 2.224 41 Y HA -0.087 4.464 4.550 0.000 0.000 0.289 41 Y C 2.111 177.916 175.900 -0.158 0.000 1.146 41 Y CA 1.029 58.967 58.100 -0.269 0.000 1.182 41 Y CB -0.455 37.756 38.460 -0.414 0.000 0.983 41 Y HN 0.291 nan 8.280 nan 0.000 0.524 42 F N 0.320 120.365 119.950 0.160 0.000 2.234 42 F HA -0.166 4.361 4.527 0.000 0.000 0.299 42 F C 2.111 177.948 175.800 0.061 0.000 1.087 42 F CA 0.733 58.786 58.000 0.088 0.000 1.340 42 F CB -0.254 38.780 39.000 0.057 0.000 1.031 42 F HN 0.085 nan 8.300 nan 0.000 0.500 43 E N 0.827 121.156 120.200 0.215 0.000 2.006 43 E HA -0.238 4.112 4.350 0.000 0.000 0.192 43 E C 2.030 178.690 176.600 0.099 0.000 0.993 43 E CA 1.175 57.654 56.400 0.131 0.000 0.808 43 E CB -0.268 29.484 29.700 0.087 0.000 0.764 43 E HN 0.255 nan 8.360 nan 0.000 0.449 44 K N 0.926 121.378 120.400 0.087 0.000 2.209 44 K HA -0.130 4.190 4.320 0.000 0.000 0.204 44 K C 2.295 178.932 176.600 0.062 0.000 1.048 44 K CA 1.351 57.678 56.287 0.066 0.000 0.940 44 K CB 0.016 32.553 32.500 0.061 0.000 0.729 44 K HN 0.105 nan 8.250 nan 0.000 0.451 45 S N 0.512 116.261 115.700 0.083 0.000 2.382 45 S HA -0.127 4.343 4.470 0.000 0.000 0.228 45 S C 1.663 176.302 174.600 0.066 0.000 1.027 45 S CA 0.966 59.208 58.200 0.070 0.000 0.991 45 S CB -0.106 63.154 63.200 0.100 0.000 0.823 45 S HN 0.292 nan 8.310 nan 0.000 0.469 46 K N 0.931 121.378 120.400 0.079 0.000 2.243 46 K HA 0.139 4.459 4.320 0.000 0.000 0.201 46 K C 1.594 178.220 176.600 0.044 0.000 1.051 46 K CA 0.783 57.106 56.287 0.059 0.000 0.970 46 K CB -0.024 32.516 32.500 0.066 0.000 0.755 46 K HN 0.501 nan 8.250 nan 0.000 0.465 47 E N 0.719 120.946 120.200 0.046 0.000 2.485 47 E HA -0.076 4.274 4.350 0.000 0.000 0.194 47 E C 0.650 177.266 176.600 0.026 0.000 1.098 47 E CA 0.422 56.842 56.400 0.034 0.000 0.878 47 E CB 0.284 30.005 29.700 0.035 0.000 0.939 47 E HN 0.284 nan 8.360 nan 0.000 0.503 48 Q N -0.782 119.034 119.800 0.026 0.000 2.040 48 Q HA 0.187 4.527 4.340 0.000 0.000 0.212 48 Q C 1.474 177.484 176.000 0.016 0.000 0.766 48 Q CA -0.089 55.724 55.803 0.018 0.000 0.967 48 Q CB 0.724 29.471 28.738 0.016 0.000 1.202 48 Q HN 0.178 nan 8.270 nan 0.000 0.446 49 L N -0.233 121.003 121.223 0.021 0.000 2.298 49 L HA 0.099 4.439 4.340 0.000 0.000 0.209 49 L C 1.588 178.467 176.870 0.015 0.000 1.084 49 L CA 1.056 55.907 54.840 0.018 0.000 0.816 49 L CB 0.442 42.516 42.059 0.025 0.000 0.967 49 L HN 0.100 nan 8.230 nan 0.000 0.460 50 T N 0.183 114.746 114.554 0.016 0.000 2.937 50 T HA 0.048 4.398 4.350 0.000 0.000 0.260 50 T C -0.959 173.747 174.700 0.010 0.000 1.051 50 T CA 0.663 62.770 62.100 0.013 0.000 1.141 50 T CB -0.695 68.181 68.868 0.015 0.000 0.879 50 T HN 0.201 nan 8.240 nan 0.000 0.459 51 P HA 0.045 nan 4.420 nan 0.000 0.226 51 P C 1.421 178.724 177.300 0.004 0.000 1.153 51 P CA 0.573 63.677 63.100 0.007 0.000 0.777 51 P CB -0.313 31.392 31.700 0.008 0.000 0.794 52 L N -4.144 117.082 121.223 0.005 0.000 2.291 52 L HA 0.018 4.358 4.340 0.000 0.000 0.214 52 L C 1.864 178.735 176.870 0.002 0.000 1.120 52 L CA 1.748 56.589 54.840 0.003 0.000 0.799 52 L CB -1.373 40.688 42.059 0.003 0.000 0.925 52 L HN -0.089 nan 8.230 nan 0.000 0.446 53 I N -0.657 119.915 120.570 0.003 0.000 2.494 53 I HA -0.021 4.149 4.170 0.000 0.000 0.250 53 I C 2.071 178.189 176.117 0.002 0.000 1.112 53 I CA 0.500 61.802 61.300 0.003 0.000 1.438 53 I CB -0.151 37.852 38.000 0.004 0.000 1.111 53 I HN 0.101 nan 8.210 nan 0.000 0.431 54 K N 1.285 121.686 120.400 0.002 0.000 2.365 54 K HA -0.107 4.213 4.320 0.000 0.000 0.199 54 K C 1.910 178.509 176.600 -0.002 0.000 1.045 54 K CA 0.712 57.000 56.287 0.001 0.000 0.962 54 K CB -0.223 32.279 32.500 0.003 0.000 0.759 54 K HN 0.114 nan 8.250 nan 0.000 0.469 55 K N 0.489 120.888 120.400 -0.003 0.000 2.283 55 K HA -0.015 4.305 4.320 0.000 0.000 0.202 55 K C 1.579 178.172 176.600 -0.012 0.000 1.048 55 K CA 1.044 57.327 56.287 -0.007 0.000 0.948 55 K CB -0.021 32.476 32.500 -0.006 0.000 0.742 55 K HN 0.094 nan 8.250 nan 0.000 0.458 56 A N 0.888 123.702 122.820 -0.009 0.000 2.125 56 A HA -0.047 4.273 4.320 0.000 0.000 0.219 56 A C 2.141 179.715 177.584 -0.016 0.000 1.156 56 A CA 1.530 53.561 52.037 -0.011 0.000 0.671 56 A CB -0.754 18.243 19.000 -0.005 0.000 0.794 56 A HN 0.532 nan 8.150 nan 0.000 0.459 57 G N -1.213 107.578 108.800 -0.014 0.000 2.434 57 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 57 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 57 G C 1.628 176.512 174.900 -0.027 0.000 1.202 57 G CA 1.525 46.615 45.100 -0.015 0.000 0.788 57 G HN 0.460 nan 8.290 nan 0.000 0.539 58 T N -0.359 114.179 114.554 -0.027 0.000 3.072 58 T HA 0.019 4.369 4.350 0.000 0.000 0.266 58 T C 1.792 176.455 174.700 -0.061 0.000 1.127 58 T CA 1.707 63.784 62.100 -0.037 0.000 1.107 58 T CB -0.070 68.782 68.868 -0.026 0.000 0.910 58 T HN 0.547 nan 8.240 nan 0.000 0.513 59 E N -0.203 119.963 120.200 -0.056 0.000 2.066 59 E HA 0.085 4.435 4.350 0.000 0.000 0.207 59 E C 2.048 178.593 176.600 -0.092 0.000 0.937 59 E CA 0.119 56.477 56.400 -0.070 0.000 0.906 59 E CB -0.232 29.442 29.700 -0.043 0.000 0.986 59 E HN 0.416 nan 8.360 nan 0.000 0.490 60 L N 1.016 122.205 121.223 -0.056 0.000 2.027 60 L HA -0.115 4.225 4.340 0.000 0.000 0.206 60 L C 2.643 179.483 176.870 -0.051 0.000 1.074 60 L CA 0.562 55.377 54.840 -0.043 0.000 0.745 60 L CB -0.307 41.750 42.059 -0.002 0.000 0.898 60 L HN 0.157 nan 8.230 nan 0.000 0.433 61 V N -0.319 119.573 119.914 -0.037 0.000 2.392 61 V HA -0.230 3.890 4.120 0.000 0.000 0.249 61 V C 1.216 177.280 176.094 -0.050 0.000 1.059 61 V CA 1.153 63.438 62.300 -0.025 0.000 1.051 61 V CB -0.931 30.884 31.823 -0.013 0.000 0.658 61 V HN 0.450 nan 8.190 nan 0.000 0.455 65 S N -0.961 114.776 115.700 0.061 0.000 2.371 65 S HA -0.078 4.392 4.470 0.000 0.000 0.224 65 S C 1.969 176.648 174.600 0.130 0.000 1.029 65 S CA 1.519 59.783 58.200 0.107 0.000 0.978 65 S CB -0.183 63.096 63.200 0.132 0.000 0.833 65 S HN 0.422 nan 8.310 nan 0.000 0.466 66 Y N 0.330 120.508 120.300 -0.203 0.000 2.128 66 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 66 Y C 2.132 177.950 175.900 -0.137 0.000 1.154 66 Y CA 1.736 59.690 58.100 -0.243 0.000 1.149 66 Y CB -0.442 37.757 38.460 -0.436 0.000 0.976 66 Y HN 0.314 nan 8.280 nan 0.000 0.505 67 F N -1.489 118.565 119.950 0.175 0.000 2.186 67 F HA -0.213 4.314 4.527 0.000 0.000 0.299 67 F C 2.239 178.074 175.800 0.058 0.000 1.090 67 F CA 0.461 58.516 58.000 0.091 0.000 1.307 67 F CB -0.611 38.428 39.000 0.064 0.000 1.019 67 F HN -0.172 nan 8.300 nan 0.000 0.489 68 V N 0.234 120.283 119.914 0.226 0.000 2.427 68 V HA -0.256 3.864 4.120 0.000 0.000 0.248 68 V C 2.020 178.164 176.094 0.084 0.000 1.051 68 V CA 1.874 64.253 62.300 0.131 0.000 1.048 68 V CB -0.563 31.319 31.823 0.097 0.000 0.666 68 V HN 0.336 nan 8.190 nan 0.000 0.456 69 E N -0.057 120.180 120.200 0.062 0.000 2.077 69 E HA -0.191 4.159 4.350 0.000 0.000 0.193 69 E C 1.846 178.463 176.600 0.028 0.000 0.989 69 E CA 1.051 57.461 56.400 0.017 0.000 0.800 69 E CB -0.138 29.538 29.700 -0.040 0.000 0.746 69 E HN 0.366 nan 8.360 nan 0.000 0.452 70 L N -0.367 120.893 121.223 0.062 0.000 2.599 70 L HA 0.070 4.410 4.340 0.000 0.000 0.230 70 L C 1.864 178.778 176.870 0.073 0.000 1.141 70 L CA 0.879 55.760 54.840 0.069 0.000 0.877 70 L CB 0.151 42.274 42.059 0.107 0.000 1.009 70 L HN 0.105 nan 8.230 nan 0.000 0.447 71 G N -2.660 106.187 108.800 0.077 0.000 2.848 71 G HA2 0.015 3.975 3.960 0.000 0.000 0.213 71 G HA3 0.015 3.975 3.960 0.000 0.000 0.213 71 G C 1.307 176.231 174.900 0.040 0.000 1.101 71 G CA 0.553 45.689 45.100 0.060 0.000 0.778 71 G HN 0.281 nan 8.290 nan 0.000 0.536 72 T N 0.326 114.903 114.554 0.037 0.000 3.045 72 T HA 0.045 4.395 4.350 0.000 0.000 0.239 72 T C 2.305 177.016 174.700 0.017 0.000 1.008 72 T CA 0.449 62.564 62.100 0.025 0.000 1.143 72 T CB 0.039 68.921 68.868 0.025 0.000 0.894 72 T HN 0.141 nan 8.240 nan 0.000 0.451 73 Q N 0.853 120.661 119.800 0.014 0.000 2.096 73 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 73 Q C -0.544 175.460 176.000 0.007 0.000 0.982 73 Q CA 1.559 57.366 55.803 0.007 0.000 0.850 73 Q CB -1.103 27.635 28.738 0.000 0.000 0.901 73 Q HN 0.419 nan 8.270 nan 0.000 0.422 74 P HA -0.109 nan 4.420 nan 0.000 0.218 74 P C 0.753 178.058 177.300 0.009 0.000 1.149 74 P CA 1.600 64.706 63.100 0.010 0.000 0.817 74 P CB -0.013 31.695 31.700 0.014 0.000 0.785 75 A N -1.243 121.583 122.820 0.010 0.000 1.968 75 A HA -0.024 4.296 4.320 0.000 0.000 0.217 75 A C 1.416 179.003 177.584 0.006 0.000 1.169 75 A CA 1.292 53.334 52.037 0.008 0.000 0.638 75 A CB -1.453 17.553 19.000 0.010 0.000 0.812 75 A HN 0.162 nan 8.150 nan 0.000 0.446 76 T N 0.000 114.558 114.554 0.006 0.000 3.816 76 T HA 0.000 4.350 4.350 0.000 0.000 0.228 76 T CA 0.000 62.103 62.100 0.004 0.000 1.349 76 T CB 0.000 68.871 68.868 0.004 0.000 0.612 76 T HN 0.000 nan 8.240 nan 0.000 0.658