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_G DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNF 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 0.000 176.600 176.600 0.000 0.000 0.000 4 E CA 0.000 56.401 56.400 0.001 0.000 0.000 4 E CB 0.000 29.700 29.700 0.000 0.000 0.000 5 P HA 0.249 nan 4.420 nan 0.000 0.286 5 P C -0.176 177.122 177.300 -0.004 0.000 1.269 5 P CA -0.419 62.679 63.100 -0.002 0.000 0.787 5 P CB 1.258 32.958 31.700 -0.000 0.000 0.920 6 C N 3.569 122.864 119.300 -0.008 0.000 2.896 6 C HA 0.036 4.496 4.460 -0.000 0.000 0.499 6 C C 1.892 176.871 174.990 -0.018 0.000 1.022 6 C CA -0.332 58.679 59.018 -0.011 0.000 1.127 6 C CB -2.149 25.584 27.740 -0.013 0.000 1.452 6 C HN 0.576 nan 8.230 nan 0.000 0.580 7 V N 3.306 123.212 119.914 -0.013 0.000 3.141 7 V HA -0.077 4.043 4.120 -0.000 0.000 0.265 7 V C 1.978 178.053 176.094 -0.032 0.000 1.126 7 V CA 1.979 64.267 62.300 -0.021 0.000 1.141 7 V CB -0.267 31.555 31.823 -0.001 0.000 0.743 7 V HN 0.849 nan 8.190 nan 0.000 0.492 8 E N 0.670 120.859 120.200 -0.018 0.000 2.265 8 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 8 E C 2.280 178.856 176.600 -0.040 0.000 0.996 8 E CA 1.379 57.772 56.400 -0.012 0.000 0.832 8 E CB -0.231 29.469 29.700 -0.001 0.000 0.756 8 E HN 0.861 nan 8.360 nan 0.000 0.491 9 S N 0.277 115.941 115.700 -0.061 0.000 2.387 9 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 9 S C 1.947 176.449 174.600 -0.163 0.000 1.026 9 S CA 0.607 58.756 58.200 -0.084 0.000 0.972 9 S CB -0.289 62.870 63.200 -0.068 0.000 0.814 9 S HN 0.188 nan 8.310 nan 0.000 0.477 10 L N 1.133 122.225 121.223 -0.219 0.000 2.095 10 L HA 0.030 4.370 4.340 -0.000 0.000 0.204 10 L C 2.616 179.037 176.870 -0.749 0.000 1.080 10 L CA 0.723 55.282 54.840 -0.469 0.000 0.759 10 L CB -0.635 41.218 42.059 -0.344 0.000 0.914 10 L HN 0.230 nan 8.230 nan 0.000 0.439 11 V N -0.253 119.470 119.914 -0.318 0.000 2.515 11 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 11 V C 2.683 178.796 176.094 0.032 0.000 1.058 11 V CA 1.813 64.061 62.300 -0.085 0.000 1.064 11 V CB -0.631 31.257 31.823 0.108 0.000 0.675 11 V HN 0.595 nan 8.190 nan 0.000 0.461 12 S N 0.019 115.709 115.700 -0.017 0.000 2.371 12 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 12 S C 1.937 176.541 174.600 0.008 0.000 1.029 12 S CA 1.200 59.431 58.200 0.051 0.000 0.978 12 S CB -0.471 62.732 63.200 0.004 0.000 0.833 12 S HN 0.638 nan 8.310 nan 0.000 0.466 13 Q N 0.126 119.846 119.800 -0.134 0.000 2.124 13 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 13 Q C 1.896 177.884 176.000 -0.020 0.000 0.977 13 Q CA 1.834 57.563 55.803 -0.124 0.000 0.850 13 Q CB -0.391 28.217 28.738 -0.218 0.000 0.901 13 Q HN 0.792 nan 8.270 nan 0.000 0.429 14 Y N -1.213 119.066 120.300 -0.036 0.000 2.163 14 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 14 Y C 1.851 177.694 175.900 -0.095 0.000 1.136 14 Y CA 0.293 58.327 58.100 -0.110 0.000 1.147 14 Y CB -0.126 38.212 38.460 -0.202 0.000 0.987 14 Y HN 0.077 nan 8.280 nan 0.000 0.509 15 F N 0.346 120.375 119.950 0.132 0.000 2.502 15 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 15 F C 2.159 177.967 175.800 0.015 0.000 1.111 15 F CA 0.866 58.907 58.000 0.067 0.000 1.445 15 F CB -0.054 38.978 39.000 0.053 0.000 1.081 15 F HN 0.146 nan 8.300 nan 0.000 0.558 16 Q N -0.890 118.985 119.800 0.125 0.000 2.212 16 Q HA -0.076 4.263 4.340 -0.000 0.000 0.199 16 Q C 2.007 177.983 176.000 -0.041 0.000 0.950 16 Q CA 1.439 57.264 55.803 0.037 0.000 0.863 16 Q CB -0.060 28.685 28.738 0.011 0.000 0.944 16 Q HN 0.253 nan 8.270 nan 0.000 0.465 17 T N 0.379 114.885 114.554 -0.080 0.000 2.904 17 T HA -0.063 4.286 4.350 -0.000 0.000 0.267 17 T C 1.943 176.355 174.700 -0.479 0.000 1.059 17 T CA 0.822 62.747 62.100 -0.292 0.000 1.137 17 T CB 0.017 68.736 68.868 -0.250 0.000 0.879 17 T HN 0.035 nan 8.240 nan 0.000 0.467 18 V N 1.815 121.639 119.914 -0.151 0.000 2.515 18 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 18 V C 2.711 178.832 176.094 0.045 0.000 1.058 18 V CA 1.757 64.079 62.300 0.036 0.000 1.064 18 V CB -1.118 30.809 31.823 0.175 0.000 0.675 18 V HN 0.522 nan 8.190 nan 0.000 0.461 19 T N -0.342 114.218 114.554 0.010 0.000 2.777 19 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 19 T C 1.659 176.357 174.700 -0.003 0.000 1.040 19 T CA 1.603 63.716 62.100 0.022 0.000 1.141 19 T CB -0.348 68.528 68.868 0.014 0.000 0.868 19 T HN 0.493 nan 8.240 nan 0.000 0.444 20 D N 0.432 120.781 120.400 -0.086 0.000 2.144 20 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 20 D C 1.893 178.204 176.300 0.019 0.000 0.984 20 D CA 1.172 55.123 54.000 -0.082 0.000 0.834 20 D CB -0.343 40.351 40.800 -0.176 0.000 0.955 20 D HN 0.549 nan 8.370 nan 0.000 0.465 21 Y N 1.000 121.317 120.300 0.030 0.000 2.224 21 Y HA -0.105 4.445 4.550 -0.000 0.000 0.289 21 Y C 2.761 178.675 175.900 0.023 0.000 1.146 21 Y CA 0.583 58.696 58.100 0.023 0.000 1.182 21 Y CB -0.211 38.262 38.460 0.021 0.000 0.983 21 Y HN 0.010 nan 8.280 nan 0.000 0.524 22 G N 0.095 109.004 108.800 0.182 0.000 2.422 22 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 22 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 22 G C 1.522 176.470 174.900 0.080 0.000 1.140 22 G CA 0.513 45.680 45.100 0.112 0.000 0.775 22 G HN 0.300 nan 8.290 nan 0.000 0.545 23 K N 0.369 120.811 120.400 0.071 0.000 2.103 23 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 23 K C 1.961 178.594 176.600 0.056 0.000 1.052 23 K CA 1.108 57.425 56.287 0.050 0.000 0.945 23 K CB -0.011 32.510 32.500 0.034 0.000 0.722 23 K HN 0.140 nan 8.250 nan 0.000 0.443 24 D N 1.191 121.639 120.400 0.080 0.000 2.144 24 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 24 D C 1.947 178.282 176.300 0.057 0.000 0.978 24 D CA 0.982 55.028 54.000 0.076 0.000 0.833 24 D CB -0.065 40.803 40.800 0.114 0.000 0.961 24 D HN 0.145 nan 8.370 nan 0.000 0.470 25 L N 0.145 121.405 121.223 0.062 0.000 2.093 25 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 25 L C 2.640 179.530 176.870 0.034 0.000 1.085 25 L CA 0.702 55.567 54.840 0.043 0.000 0.755 25 L CB -0.300 41.786 42.059 0.046 0.000 0.904 25 L HN 0.010 nan 8.230 nan 0.000 0.435 26 M N -0.622 119.001 119.600 0.037 0.000 2.099 26 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 26 M C 2.125 178.440 176.300 0.025 0.000 1.067 26 M CA 1.744 57.062 55.300 0.029 0.000 1.124 26 M CB -0.425 32.193 32.600 0.029 0.000 1.353 26 M HN 0.220 nan 8.290 nan 0.000 0.410 27 E N 0.401 120.617 120.200 0.027 0.000 2.153 27 E HA -0.177 4.172 4.350 -0.000 0.000 0.194 27 E C 1.787 178.398 176.600 0.019 0.000 0.988 27 E CA 1.001 57.415 56.400 0.023 0.000 0.811 27 E CB -0.090 29.625 29.700 0.025 0.000 0.746 27 E HN 0.474 nan 8.360 nan 0.000 0.466 28 K N 0.254 120.666 120.400 0.020 0.000 2.439 28 K HA -0.039 4.281 4.320 -0.000 0.000 0.197 28 K C 1.583 178.190 176.600 0.011 0.000 1.041 28 K CA 0.537 56.832 56.287 0.014 0.000 0.970 28 K CB 0.441 32.949 32.500 0.014 0.000 0.773 28 K HN 0.005 nan 8.250 nan 0.000 0.479 29 V N 0.309 120.231 119.914 0.014 0.000 3.523 29 V HA -0.009 4.111 4.120 -0.000 0.000 0.255 29 V C 1.490 177.591 176.094 0.011 0.000 1.226 29 V CA 0.573 62.880 62.300 0.012 0.000 1.092 29 V CB 0.178 32.009 31.823 0.014 0.000 0.817 29 V HN 0.122 nan 8.190 nan 0.000 0.458 30 K N 1.273 121.681 120.400 0.014 0.000 2.288 30 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 30 K C 2.301 178.907 176.600 0.010 0.000 1.048 30 K CA 1.535 57.831 56.287 0.014 0.000 0.956 30 K CB -0.086 32.424 32.500 0.016 0.000 0.746 30 K HN 0.634 nan 8.250 nan 0.000 0.461 31 S N 1.301 117.005 115.700 0.007 0.000 2.348 31 S HA -0.019 4.450 4.470 -0.000 0.000 0.219 31 S C -0.830 173.765 174.600 -0.009 0.000 1.033 31 S CA 0.404 58.604 58.200 0.001 0.000 0.974 31 S CB -1.357 61.844 63.200 0.001 0.000 0.868 31 S HN 0.108 nan 8.310 nan 0.000 0.459 32 P HA -0.017 nan 4.420 nan 0.000 0.223 32 P C 0.930 178.213 177.300 -0.027 0.000 1.151 32 P CA 0.990 64.076 63.100 -0.023 0.000 0.787 32 P CB -0.118 31.574 31.700 -0.013 0.000 0.788 33 E N -0.292 119.903 120.200 -0.008 0.000 2.204 33 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 33 E C 0.870 177.466 176.600 -0.007 0.000 0.989 33 E CA 0.680 57.080 56.400 0.000 0.000 0.824 33 E CB -0.088 29.620 29.700 0.014 0.000 0.756 33 E HN 0.322 nan 8.360 nan 0.000 0.477 34 L N 0.493 121.710 121.223 -0.009 0.000 2.804 34 L HA 0.252 4.592 4.340 -0.000 0.000 0.294 34 L C 0.188 177.052 176.870 -0.010 0.000 1.355 34 L CA -0.096 54.746 54.840 0.004 0.000 0.749 34 L CB 0.695 42.776 42.059 0.037 0.000 1.103 34 L HN 0.004 nan 8.230 nan 0.000 0.542 35 Q N -0.248 119.517 119.800 -0.058 0.000 1.562 35 Q HA 0.241 4.581 4.340 -0.000 0.000 0.145 35 Q C 1.383 177.313 176.000 -0.118 0.000 0.425 35 Q CA 0.629 56.396 55.803 -0.060 0.000 0.737 35 Q CB 0.044 28.761 28.738 -0.035 0.000 0.767 35 Q HN 0.251 nan 8.270 nan 0.000 0.174 36 A N 0.987 123.740 122.820 -0.112 0.000 1.902 36 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 36 A C 1.610 179.038 177.584 -0.259 0.000 1.181 36 A CA 1.951 53.906 52.037 -0.136 0.000 0.623 36 A CB -0.483 18.468 19.000 -0.081 0.000 0.818 36 A HN 0.569 nan 8.150 nan 0.000 0.443 37 E N -0.617 119.404 120.200 -0.300 0.000 2.022 37 E HA 0.142 4.492 4.350 -0.000 0.000 0.193 37 E C 2.448 178.335 176.600 -1.188 0.000 0.969 37 E CA 0.503 56.575 56.400 -0.547 0.000 0.834 37 E CB -0.374 29.241 29.700 -0.141 0.000 0.798 37 E HN 0.456 nan 8.360 nan 0.000 0.467 38 A N 1.997 124.443 122.820 -0.623 0.000 1.915 38 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 38 A C 2.001 179.023 177.584 -0.936 0.000 1.198 38 A CA 2.204 53.884 52.037 -0.597 0.000 0.647 38 A CB -0.586 18.277 19.000 -0.229 0.000 0.825 38 A HN 0.100 nan 8.150 nan 0.000 0.456 39 K N -0.114 119.960 120.400 -0.543 0.000 2.167 39 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 39 K C 2.306 178.743 176.600 -0.271 0.000 1.052 39 K CA 1.248 57.392 56.287 -0.240 0.000 0.956 39 K CB -0.160 32.350 32.500 0.016 0.000 0.735 39 K HN 0.682 nan 8.250 nan 0.000 0.451 40 S N 0.405 115.840 115.700 -0.443 0.000 2.447 40 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 40 S C 1.852 176.372 174.600 -0.134 0.000 1.006 40 S CA 0.707 58.746 58.200 -0.268 0.000 0.957 40 S CB -0.629 62.411 63.200 -0.266 0.000 0.773 40 S HN 0.381 nan 8.310 nan 0.000 0.507 41 Y N 0.060 120.236 120.300 -0.207 0.000 2.395 41 Y HA 0.165 4.715 4.550 -0.000 0.000 0.293 41 Y C 1.998 177.846 175.900 -0.087 0.000 1.123 41 Y CA 0.257 58.243 58.100 -0.189 0.000 1.227 41 Y CB -0.458 37.829 38.460 -0.288 0.000 1.012 41 Y HN 0.241 nan 8.280 nan 0.000 0.552 42 F N 0.852 120.863 119.950 0.101 0.000 2.206 42 F HA -0.155 4.371 4.527 -0.000 0.000 0.298 42 F C 2.115 177.940 175.800 0.041 0.000 1.090 42 F CA 0.867 58.901 58.000 0.058 0.000 1.323 42 F CB -0.132 38.880 39.000 0.020 0.000 1.028 42 F HN 0.079 nan 8.300 nan 0.000 0.492 43 E N 0.719 121.043 120.200 0.207 0.000 2.028 43 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 43 E C 2.026 178.685 176.600 0.099 0.000 0.988 43 E CA 1.069 57.541 56.400 0.121 0.000 0.799 43 E CB -0.176 29.568 29.700 0.073 0.000 0.755 43 E HN 0.369 nan 8.360 nan 0.000 0.447 44 K N 0.797 121.256 120.400 0.098 0.000 2.097 44 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 44 K C 2.486 179.135 176.600 0.081 0.000 1.049 44 K CA 1.446 57.783 56.287 0.083 0.000 0.933 44 K CB -0.144 32.411 32.500 0.090 0.000 0.717 44 K HN 0.092 nan 8.250 nan 0.000 0.442 45 S N 1.481 117.246 115.700 0.108 0.000 2.382 45 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 45 S C 1.771 176.418 174.600 0.079 0.000 1.027 45 S CA 1.078 59.336 58.200 0.097 0.000 0.991 45 S CB -0.154 63.129 63.200 0.138 0.000 0.823 45 S HN 0.244 nan 8.310 nan 0.000 0.469 46 K N 1.066 121.517 120.400 0.086 0.000 2.228 46 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 46 K C 1.481 178.108 176.600 0.046 0.000 1.051 46 K CA 0.963 57.287 56.287 0.061 0.000 0.960 46 K CB -0.076 32.461 32.500 0.061 0.000 0.743 46 K HN 0.538 nan 8.250 nan 0.000 0.458 47 E N 0.650 120.879 120.200 0.048 0.000 2.416 47 E HA -0.063 4.287 4.350 -0.000 0.000 0.189 47 E C 0.870 177.488 176.600 0.030 0.000 1.091 47 E CA 0.258 56.680 56.400 0.036 0.000 0.889 47 E CB 0.293 30.015 29.700 0.037 0.000 1.015 47 E HN 0.321 nan 8.360 nan 0.000 0.479 48 Q N -0.705 119.114 119.800 0.031 0.000 2.527 48 Q HA 0.156 4.496 4.340 -0.000 0.000 0.252 48 Q C 1.939 177.953 176.000 0.022 0.000 0.827 48 Q CA -0.152 55.665 55.803 0.024 0.000 0.979 48 Q CB 0.223 28.977 28.738 0.026 0.000 1.248 48 Q HN 0.188 nan 8.270 nan 0.000 0.578 49 L N 0.962 122.201 121.223 0.027 0.000 2.093 49 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 49 L C 1.798 178.680 176.870 0.018 0.000 1.085 49 L CA 1.400 56.254 54.840 0.023 0.000 0.755 49 L CB -0.002 42.074 42.059 0.028 0.000 0.904 49 L HN 0.252 nan 8.230 nan 0.000 0.435 50 T N -0.184 114.381 114.554 0.019 0.000 2.851 50 T HA -0.013 4.337 4.350 -0.000 0.000 0.262 50 T C -0.713 173.994 174.700 0.012 0.000 1.043 50 T CA 0.940 63.048 62.100 0.015 0.000 1.140 50 T CB -0.854 68.023 68.868 0.016 0.000 0.872 50 T HN 0.256 nan 8.240 nan 0.000 0.446 51 P HA 0.015 nan 4.420 nan 0.000 0.223 51 P C 1.527 178.830 177.300 0.005 0.000 1.151 51 P CA 0.655 63.760 63.100 0.007 0.000 0.787 51 P CB -0.312 31.393 31.700 0.008 0.000 0.788 52 L N -3.752 117.475 121.223 0.008 0.000 2.201 52 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 52 L C 1.991 178.865 176.870 0.006 0.000 1.105 52 L CA 1.817 56.661 54.840 0.007 0.000 0.775 52 L CB -1.571 40.493 42.059 0.009 0.000 0.913 52 L HN -0.095 nan 8.230 nan 0.000 0.440 53 I N -0.460 120.114 120.570 0.007 0.000 2.400 53 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 53 I C 2.074 178.194 176.117 0.005 0.000 1.109 53 I CA 0.749 62.054 61.300 0.007 0.000 1.425 53 I CB -0.204 37.801 38.000 0.008 0.000 1.094 53 I HN 0.139 nan 8.210 nan 0.000 0.425 54 K N 1.110 121.512 120.400 0.003 0.000 2.439 54 K HA -0.107 4.213 4.320 -0.000 0.000 0.197 54 K C 1.834 178.430 176.600 -0.007 0.000 1.041 54 K CA 0.661 56.948 56.287 -0.000 0.000 0.970 54 K CB -0.235 32.265 32.500 0.001 0.000 0.773 54 K HN 0.157 nan 8.250 nan 0.000 0.479 55 K N 0.408 120.804 120.400 -0.007 0.000 2.211 55 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 55 K C 1.647 178.234 176.600 -0.022 0.000 1.050 55 K CA 1.101 57.379 56.287 -0.015 0.000 0.945 55 K CB -0.046 32.448 32.500 -0.010 0.000 0.732 55 K HN 0.109 nan 8.250 nan 0.000 0.451 56 A N 0.637 123.450 122.820 -0.010 0.000 2.216 56 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 56 A C 1.994 179.567 177.584 -0.018 0.000 1.160 56 A CA 1.367 53.400 52.037 -0.007 0.000 0.725 56 A CB -0.708 18.299 19.000 0.010 0.000 0.784 56 A HN 0.549 nan 8.150 nan 0.000 0.472 57 G N -1.159 107.626 108.800 -0.024 0.000 2.496 57 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 57 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 57 G C 1.595 176.460 174.900 -0.059 0.000 1.234 57 G CA 1.437 46.520 45.100 -0.027 0.000 0.807 57 G HN 0.424 nan 8.290 nan 0.000 0.543 58 T N -0.191 114.320 114.554 -0.072 0.000 3.072 58 T HA 0.002 4.351 4.350 -0.000 0.000 0.266 58 T C 1.964 176.543 174.700 -0.202 0.000 1.127 58 T CA 1.762 63.795 62.100 -0.111 0.000 1.107 58 T CB -0.077 68.740 68.868 -0.085 0.000 0.910 58 T HN 0.549 nan 8.240 nan 0.000 0.513 59 E N -0.480 119.609 120.200 -0.184 0.000 2.065 59 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 59 E C 1.935 178.319 176.600 -0.360 0.000 0.960 59 E CA 0.384 56.626 56.400 -0.263 0.000 0.824 59 E CB -0.011 29.624 29.700 -0.109 0.000 0.793 59 E HN 0.478 nan 8.360 nan 0.000 0.459 60 L N 0.287 121.442 121.223 -0.114 0.000 2.286 60 L HA 0.049 4.389 4.340 -0.000 0.000 0.203 60 L C 2.436 179.339 176.870 0.055 0.000 1.068 60 L CA 0.108 54.979 54.840 0.053 0.000 0.811 60 L CB 0.002 42.128 42.059 0.112 0.000 0.989 60 L HN 0.035 nan 8.230 nan 0.000 0.467 61 V N 0.822 120.740 119.914 0.007 0.000 2.469 61 V HA -0.271 3.848 4.120 -0.000 0.000 0.251 61 V C 2.097 178.212 176.094 0.035 0.000 1.064 61 V CA 1.862 64.182 62.300 0.034 0.000 1.066 61 V CB -0.831 31.001 31.823 0.015 0.000 0.667 61 V HN 0.475 nan 8.190 nan 0.000 0.461 62 N N -0.004 118.652 118.700 -0.073 0.000 2.188 62 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 62 N C 1.675 177.156 175.510 -0.048 0.000 1.018 62 N CA 1.352 54.344 53.050 -0.097 0.000 0.858 62 N CB -0.488 37.826 38.487 -0.288 0.000 0.989 62 N HN 0.523 nan 8.380 nan 0.000 0.426 63 F N 0.298 120.203 119.950 -0.076 0.000 2.171 63 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 63 F C 1.683 177.629 175.800 0.244 0.000 1.090 63 F CA 0.090 58.070 58.000 -0.032 0.000 1.293 63 F CB -0.048 39.014 39.000 0.103 0.000 1.013 63 F HN -0.002 nan 8.300 nan 0.000 0.486 64 L N -0.361 121.112 121.223 0.417 0.000 2.042 64 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 64 L C 2.612 179.672 176.870 0.317 0.000 1.076 64 L CA 1.695 56.742 54.840 0.346 0.000 0.749 64 L CB -1.304 40.876 42.059 0.201 0.000 0.893 64 L HN 0.056 nan 8.230 nan 0.000 0.432 65 S N -1.711 114.162 115.700 0.288 0.000 2.368 65 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 65 S C 2.143 176.904 174.600 0.268 0.000 1.029 65 S CA 0.990 59.339 58.200 0.247 0.000 0.988 65 S CB -0.342 62.997 63.200 0.231 0.000 0.838 65 S HN 0.466 nan 8.310 nan 0.000 0.462 66 Y N 0.039 120.371 120.300 0.054 0.000 2.128 66 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 66 Y C 2.121 177.966 175.900 -0.093 0.000 1.154 66 Y CA 1.644 59.708 58.100 -0.060 0.000 1.149 66 Y CB -0.427 37.946 38.460 -0.146 0.000 0.976 66 Y HN 0.290 nan 8.280 nan 0.000 0.505 67 F N -1.271 118.818 119.950 0.230 0.000 2.186 67 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 67 F C 2.244 178.091 175.800 0.078 0.000 1.090 67 F CA 0.895 58.965 58.000 0.117 0.000 1.307 67 F CB -0.709 38.340 39.000 0.082 0.000 1.019 67 F HN -0.193 nan 8.300 nan 0.000 0.489 68 V N 0.028 120.100 119.914 0.263 0.000 2.343 68 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 68 V C 2.058 178.209 176.094 0.095 0.000 1.051 68 V CA 1.963 64.355 62.300 0.153 0.000 1.036 68 V CB -0.587 31.311 31.823 0.125 0.000 0.654 68 V HN 0.340 nan 8.190 nan 0.000 0.451 69 E N -0.041 120.200 120.200 0.068 0.000 2.051 69 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 69 E C 1.870 178.480 176.600 0.016 0.000 0.991 69 E CA 1.073 57.481 56.400 0.014 0.000 0.799 69 E CB -0.161 29.511 29.700 -0.047 0.000 0.748 69 E HN 0.365 nan 8.360 nan 0.000 0.449 70 L N -0.275 120.967 121.223 0.031 0.000 2.610 70 L HA 0.058 4.398 4.340 -0.000 0.000 0.232 70 L C 1.873 178.782 176.870 0.066 0.000 1.149 70 L CA 0.918 55.779 54.840 0.035 0.000 0.872 70 L CB 0.092 42.167 42.059 0.025 0.000 0.992 70 L HN 0.109 nan 8.230 nan 0.000 0.447 71 G N -2.747 106.102 108.800 0.082 0.000 2.944 71 G HA2 0.030 3.989 3.960 -0.000 0.000 0.220 71 G HA3 0.030 3.989 3.960 -0.000 0.000 0.220 71 G C 1.274 176.204 174.900 0.050 0.000 1.100 71 G CA 0.542 45.689 45.100 0.077 0.000 0.780 71 G HN 0.286 nan 8.290 nan 0.000 0.539 72 T N 0.160 114.740 114.554 0.042 0.000 3.056 72 T HA 0.052 4.401 4.350 -0.000 0.000 0.241 72 T C 2.280 176.991 174.700 0.019 0.000 1.006 72 T CA 0.348 62.465 62.100 0.029 0.000 1.115 72 T CB 0.072 68.957 68.868 0.029 0.000 0.939 72 T HN 0.130 nan 8.240 nan 0.000 0.462 73 Q N 0.893 120.702 119.800 0.015 0.000 2.096 73 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 73 Q C -0.571 175.433 176.000 0.006 0.000 0.982 73 Q CA 1.579 57.385 55.803 0.006 0.000 0.850 73 Q CB -1.105 27.631 28.738 -0.003 0.000 0.901 73 Q HN 0.417 nan 8.270 nan 0.000 0.422 74 P HA -0.112 nan 4.420 nan 0.000 0.218 74 P C 0.753 178.059 177.300 0.010 0.000 1.149 74 P CA 1.608 64.714 63.100 0.010 0.000 0.817 74 P CB -0.015 31.693 31.700 0.014 0.000 0.785 75 A N -1.266 121.562 122.820 0.012 0.000 1.968 75 A HA -0.023 4.296 4.320 -0.000 0.000 0.217 75 A C 1.418 179.007 177.584 0.008 0.000 1.169 75 A CA 1.290 53.334 52.037 0.011 0.000 0.638 75 A CB -1.439 17.569 19.000 0.014 0.000 0.812 75 A HN 0.162 nan 8.150 nan 0.000 0.446 76 T N 0.000 114.559 114.554 0.008 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 0.006 0.000 1.349 76 T CB 0.000 68.871 68.868 0.005 0.000 0.612 76 T HN 0.000 nan 8.240 nan 0.000 0.658