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_2 DATA FIRST_RESID 4 DATA SEQUENCE EPCVXSLVSQ 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 0.000 176.598 176.600 -0.003 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 -0.037 nan 4.420 nan 0.000 0.205 5 P C 0.058 177.357 177.300 -0.003 0.000 1.203 5 P CA 0.574 63.672 63.100 -0.003 0.000 0.926 5 P CB 0.257 31.955 31.700 -0.005 0.000 0.767 6 C N -0.863 118.435 119.300 -0.004 0.000 3.003 6 C HA 0.829 5.289 4.460 0.000 0.000 0.241 6 C C -0.183 174.804 174.990 -0.005 0.000 1.224 6 C CA -0.971 58.045 59.018 -0.003 0.000 1.560 6 C CB -0.504 27.233 27.740 -0.005 0.000 1.768 6 C HN 0.151 nan 8.230 nan 0.000 0.440 10 L N 1.951 123.196 121.223 0.037 0.000 2.249 10 L HA 0.277 4.617 4.340 0.000 0.000 0.207 10 L C 2.263 179.183 176.870 0.083 0.000 1.090 10 L CA 0.814 55.684 54.840 0.050 0.000 0.802 10 L CB -0.325 41.750 42.059 0.028 0.000 0.947 10 L HN 0.239 nan 8.230 nan 0.000 0.453 11 V N -0.110 119.849 119.914 0.075 0.000 2.515 11 V HA -0.221 3.899 4.120 0.000 0.000 0.250 11 V C 2.674 178.882 176.094 0.191 0.000 1.058 11 V CA 1.865 64.239 62.300 0.123 0.000 1.064 11 V CB -0.530 31.336 31.823 0.072 0.000 0.675 11 V HN 0.594 nan 8.190 nan 0.000 0.461 12 S N 0.174 115.948 115.700 0.125 0.000 2.402 12 S HA -0.272 4.198 4.470 0.000 0.000 0.229 12 S C 1.877 176.584 174.600 0.179 0.000 1.021 12 S CA 1.375 59.652 58.200 0.128 0.000 0.974 12 S CB -0.449 62.792 63.200 0.068 0.000 0.800 12 S HN 0.694 nan 8.310 nan 0.000 0.484 13 Q N -0.447 119.445 119.800 0.153 0.000 2.167 13 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 13 Q C 1.930 178.031 176.000 0.169 0.000 0.970 13 Q CA 1.415 57.299 55.803 0.136 0.000 0.855 13 Q CB -0.377 28.424 28.738 0.105 0.000 0.911 13 Q HN 0.765 nan 8.270 nan 0.000 0.438 14 Y N 0.318 120.671 120.300 0.088 0.000 2.224 14 Y HA -0.250 4.300 4.550 -0.000 0.000 0.289 14 Y C 1.824 177.790 175.900 0.110 0.000 1.146 14 Y CA 1.185 59.333 58.100 0.079 0.000 1.182 14 Y CB -0.307 38.198 38.460 0.075 0.000 0.983 14 Y HN 0.084 nan 8.280 nan 0.000 0.524 15 F N 1.042 120.956 119.950 -0.060 0.000 2.186 15 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 15 F C 2.245 177.977 175.800 -0.114 0.000 1.090 15 F CA 1.916 59.837 58.000 -0.132 0.000 1.307 15 F CB -0.411 38.581 39.000 -0.013 0.000 1.019 15 F HN 0.123 nan 8.300 nan 0.000 0.489 16 Q N -0.814 119.009 119.800 0.039 0.000 2.167 16 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 16 Q C 2.035 177.973 176.000 -0.103 0.000 0.970 16 Q CA 1.927 57.714 55.803 -0.027 0.000 0.855 16 Q CB -0.399 28.372 28.738 0.056 0.000 0.911 16 Q HN 0.345 nan 8.270 nan 0.000 0.438 17 T N 0.523 115.012 114.554 -0.109 0.000 2.746 17 T HA -0.109 4.241 4.350 0.000 0.000 0.267 17 T C 2.002 176.610 174.700 -0.153 0.000 1.039 17 T CA 1.276 63.313 62.100 -0.104 0.000 1.142 17 T CB -0.156 68.663 68.868 -0.083 0.000 0.866 17 T HN 0.067 nan 8.240 nan 0.000 0.444 18 V N 1.650 121.387 119.914 -0.296 0.000 2.515 18 V HA -0.151 3.969 4.120 0.000 0.000 0.250 18 V C 2.718 178.702 176.094 -0.182 0.000 1.058 18 V CA 1.765 63.903 62.300 -0.270 0.000 1.064 18 V CB -1.192 30.367 31.823 -0.440 0.000 0.675 18 V HN 0.528 nan 8.190 nan 0.000 0.461 19 T N -0.359 114.031 114.554 -0.273 0.000 2.737 19 T HA -0.184 4.166 4.350 0.000 0.000 0.265 19 T C 1.690 176.329 174.700 -0.101 0.000 1.038 19 T CA 1.619 63.592 62.100 -0.211 0.000 1.144 19 T CB -0.371 68.370 68.868 -0.212 0.000 0.866 19 T HN 0.497 nan 8.240 nan 0.000 0.434 20 D N 0.257 120.619 120.400 -0.064 0.000 2.149 20 D HA -0.127 4.513 4.640 0.000 0.000 0.198 20 D C 1.827 178.125 176.300 -0.004 0.000 0.990 20 D CA 1.144 55.128 54.000 -0.028 0.000 0.839 20 D CB -0.298 40.497 40.800 -0.009 0.000 0.948 20 D HN 0.425 nan 8.370 nan 0.000 0.460 21 Y N 1.820 122.061 120.300 -0.098 0.000 2.165 21 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 21 Y C 2.358 178.213 175.900 -0.076 0.000 1.155 21 Y CA 1.982 60.032 58.100 -0.083 0.000 1.164 21 Y CB -0.680 37.723 38.460 -0.096 0.000 0.978 21 Y HN -0.081 nan 8.280 nan 0.000 0.513 22 G N -0.125 108.508 108.800 -0.278 0.000 2.422 22 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 22 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 22 G C 1.606 176.354 174.900 -0.254 0.000 1.146 22 G CA 0.953 45.849 45.100 -0.339 0.000 0.769 22 G HN 0.293 nan 8.290 nan 0.000 0.547 23 K N 0.920 121.219 120.400 -0.167 0.000 2.097 23 K HA 0.017 4.337 4.320 0.000 0.000 0.205 23 K C 2.132 178.658 176.600 -0.123 0.000 1.050 23 K CA 1.049 57.265 56.287 -0.119 0.000 0.938 23 K CB -0.205 32.249 32.500 -0.077 0.000 0.718 23 K HN 0.196 nan 8.250 nan 0.000 0.442 24 D N 0.371 120.689 120.400 -0.138 0.000 2.178 24 D HA -0.139 4.501 4.640 0.000 0.000 0.201 24 D C 1.812 178.028 176.300 -0.141 0.000 0.980 24 D CA 0.988 54.920 54.000 -0.112 0.000 0.842 24 D CB 0.038 40.790 40.800 -0.080 0.000 0.948 24 D HN 0.162 nan 8.370 nan 0.000 0.472 25 L N 0.075 121.161 121.223 -0.229 0.000 2.044 25 L HA -0.079 4.261 4.340 0.000 0.000 0.205 25 L C 2.684 179.471 176.870 -0.138 0.000 1.075 25 L CA 0.718 55.432 54.840 -0.210 0.000 0.747 25 L CB -0.349 41.520 42.059 -0.318 0.000 0.903 25 L HN -0.034 nan 8.230 nan 0.000 0.435 26 M N -0.526 118.994 119.600 -0.133 0.000 2.213 26 M HA -0.192 4.288 4.480 0.000 0.000 0.263 26 M C 2.013 178.270 176.300 -0.071 0.000 1.062 26 M CA 1.623 56.867 55.300 -0.092 0.000 1.105 26 M CB -0.373 32.176 32.600 -0.085 0.000 1.385 26 M HN 0.237 nan 8.290 nan 0.000 0.417 27 E N 0.379 120.536 120.200 -0.071 0.000 2.204 27 E HA -0.124 4.226 4.350 0.000 0.000 0.194 27 E C 1.023 177.593 176.600 -0.050 0.000 0.989 27 E CA 0.769 57.137 56.400 -0.054 0.000 0.824 27 E CB 0.012 29.682 29.700 -0.050 0.000 0.756 27 E HN 0.465 nan 8.360 nan 0.000 0.477 28 K N 0.580 120.946 120.400 -0.058 0.000 2.596 28 K HA 0.105 4.425 4.320 0.000 0.000 0.211 28 K C 0.587 177.157 176.600 -0.049 0.000 1.046 28 K CA -0.066 56.191 56.287 -0.050 0.000 1.202 28 K CB 0.910 33.379 32.500 -0.051 0.000 0.925 28 K HN -0.039 nan 8.250 nan 0.000 0.486 29 V N -0.530 119.354 119.914 -0.049 0.000 3.305 29 V HA -0.030 4.090 4.120 0.000 0.000 0.247 29 V C 1.248 177.318 176.094 -0.039 0.000 1.426 29 V CA 0.153 62.426 62.300 -0.044 0.000 1.162 29 V CB 0.382 32.177 31.823 -0.047 0.000 0.961 29 V HN 0.127 nan 8.190 nan 0.000 0.449 30 K N 1.477 121.854 120.400 -0.039 0.000 2.574 30 K HA -0.031 4.289 4.320 0.000 0.000 0.193 30 K C 1.527 178.107 176.600 -0.033 0.000 1.035 30 K CA 1.503 57.770 56.287 -0.034 0.000 0.982 30 K CB 0.074 32.554 32.500 -0.033 0.000 0.795 30 K HN 0.670 nan 8.250 nan 0.000 0.491 31 S N -1.986 113.692 115.700 -0.036 0.000 2.961 31 S HA 0.071 4.541 4.470 0.000 0.000 0.253 31 S C -1.518 173.055 174.600 -0.045 0.000 1.029 31 S CA -0.400 57.778 58.200 -0.037 0.000 1.087 31 S CB -0.231 62.949 63.200 -0.033 0.000 0.932 31 S HN -0.055 nan 8.310 nan 0.000 0.418 32 P HA -0.094 nan 4.420 nan 0.000 0.214 32 P C 1.492 178.750 177.300 -0.069 0.000 1.162 32 P CA 1.924 64.993 63.100 -0.052 0.000 0.874 32 P CB -0.206 31.467 31.700 -0.045 0.000 0.784 33 E N 0.223 120.385 120.200 -0.064 0.000 2.112 33 E HA -0.048 4.302 4.350 0.000 0.000 0.190 33 E C 2.364 178.911 176.600 -0.087 0.000 0.979 33 E CA 0.463 56.817 56.400 -0.076 0.000 0.814 33 E CB -1.098 28.574 29.700 -0.046 0.000 0.762 33 E HN 0.166 nan 8.360 nan 0.000 0.460 34 L N 0.877 122.062 121.223 -0.062 0.000 2.131 34 L HA -0.188 4.152 4.340 0.000 0.000 0.210 34 L C 2.959 179.786 176.870 -0.072 0.000 1.092 34 L CA 1.548 56.355 54.840 -0.054 0.000 0.759 34 L CB -0.477 41.559 42.059 -0.038 0.000 0.903 34 L HN 0.307 nan 8.230 nan 0.000 0.435 35 Q N 0.262 120.014 119.800 -0.079 0.000 1.896 35 Q HA 0.029 4.369 4.340 0.000 0.000 0.205 35 Q C 0.205 176.127 176.000 -0.129 0.000 0.978 35 Q CA 1.362 57.115 55.803 -0.083 0.000 0.850 35 Q CB 0.237 28.933 28.738 -0.068 0.000 0.908 35 Q HN 0.382 nan 8.270 nan 0.000 0.431 36 A N 0.257 122.981 122.820 -0.159 0.000 1.897 36 A HA 0.084 4.404 4.320 0.000 0.000 0.285 36 A C -0.112 177.350 177.584 -0.203 0.000 1.261 36 A CA -0.466 51.427 52.037 -0.240 0.000 0.936 36 A CB 0.262 19.151 19.000 -0.185 0.000 1.240 36 A HN 0.429 nan 8.150 nan 0.000 0.434 37 E N 1.755 121.816 120.200 -0.231 0.000 2.016 37 E HA 0.030 4.380 4.350 0.000 0.000 0.190 37 E C 1.007 177.540 176.600 -0.112 0.000 0.985 37 E CA 1.479 57.795 56.400 -0.141 0.000 0.802 37 E CB 0.198 29.831 29.700 -0.111 0.000 0.762 37 E HN 1.061 nan 8.360 nan 0.000 0.448 38 A N 1.871 124.602 122.820 -0.147 0.000 3.000 38 A HA 0.237 4.557 4.320 0.000 0.000 0.315 38 A C 0.932 178.538 177.584 0.037 0.000 1.434 38 A CA -0.395 51.657 52.037 0.026 0.000 1.108 38 A CB 0.042 19.157 19.000 0.193 0.000 1.171 38 A HN 0.119 nan 8.150 nan 0.000 0.524 39 K N 0.510 120.901 120.400 -0.015 0.000 2.009 39 K HA -0.169 4.151 4.320 0.000 0.000 0.210 39 K C 2.224 178.891 176.600 0.112 0.000 1.049 39 K CA 1.932 58.220 56.287 0.003 0.000 0.929 39 K CB -0.123 32.370 32.500 -0.013 0.000 0.714 39 K HN 0.743 nan 8.250 nan 0.000 0.440 40 S N 0.042 115.815 115.700 0.121 0.000 2.423 40 S HA -0.163 4.307 4.470 0.000 0.000 0.231 40 S C 1.999 176.699 174.600 0.167 0.000 1.014 40 S CA 0.612 58.882 58.200 0.118 0.000 0.965 40 S CB -0.505 62.745 63.200 0.084 0.000 0.785 40 S HN 0.349 nan 8.310 nan 0.000 0.495 41 Y N 1.142 121.532 120.300 0.149 0.000 2.220 41 Y HA 0.120 4.670 4.550 -0.000 0.000 0.291 41 Y C 1.774 177.789 175.900 0.192 0.000 1.129 41 Y CA 1.289 59.487 58.100 0.163 0.000 1.161 41 Y CB -0.314 38.265 38.460 0.198 0.000 0.997 41 Y HN 0.263 nan 8.280 nan 0.000 0.522 42 F N 0.274 120.352 119.950 0.213 0.000 2.365 42 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 42 F C 2.424 178.250 175.800 0.043 0.000 1.090 42 F CA 1.301 59.378 58.000 0.128 0.000 1.408 42 F CB -0.076 38.980 39.000 0.094 0.000 1.060 42 F HN 0.192 nan 8.300 nan 0.000 0.534 43 E N 0.879 121.194 120.200 0.191 0.000 2.076 43 E HA -0.156 4.194 4.350 0.000 0.000 0.190 43 E C 1.855 178.460 176.600 0.007 0.000 0.979 43 E CA 0.844 57.294 56.400 0.084 0.000 0.807 43 E CB 0.079 29.818 29.700 0.065 0.000 0.761 43 E HN 0.328 nan 8.360 nan 0.000 0.454 44 K N 0.382 120.754 120.400 -0.047 0.000 2.366 44 K HA -0.036 4.284 4.320 0.000 0.000 0.198 44 K C 2.255 178.756 176.600 -0.166 0.000 1.044 44 K CA 0.998 57.209 56.287 -0.127 0.000 0.973 44 K CB 0.128 32.506 32.500 -0.204 0.000 0.767 44 K HN 0.112 nan 8.250 nan 0.000 0.475 45 S N 1.318 116.919 115.700 -0.165 0.000 2.406 45 S HA -0.087 4.383 4.470 0.000 0.000 0.228 45 S C 1.701 176.244 174.600 -0.094 0.000 1.020 45 S CA 0.754 58.860 58.200 -0.157 0.000 0.965 45 S CB -0.049 63.050 63.200 -0.168 0.000 0.798 45 S HN 0.205 nan 8.310 nan 0.000 0.488 46 K N 1.171 121.537 120.400 -0.057 0.000 2.288 46 K HA 0.072 4.392 4.320 0.000 0.000 0.201 46 K C 1.559 178.137 176.600 -0.037 0.000 1.048 46 K CA 1.047 57.314 56.287 -0.033 0.000 0.956 46 K CB -0.084 32.413 32.500 -0.004 0.000 0.746 46 K HN 0.546 nan 8.250 nan 0.000 0.461 47 E N 0.732 120.903 120.200 -0.049 0.000 2.494 47 E HA -0.078 4.271 4.350 0.000 0.000 0.193 47 E C 1.154 177.722 176.600 -0.054 0.000 1.074 47 E CA 0.297 56.668 56.400 -0.048 0.000 0.867 47 E CB 0.256 29.925 29.700 -0.052 0.000 0.924 47 E HN 0.346 nan 8.360 nan 0.000 0.502 48 Q N -0.577 119.188 119.800 -0.059 0.000 2.402 48 Q HA 0.131 4.471 4.340 0.000 0.000 0.231 48 Q C 1.917 177.891 176.000 -0.043 0.000 0.888 48 Q CA 0.155 55.924 55.803 -0.056 0.000 0.938 48 Q CB 0.581 29.277 28.738 -0.069 0.000 1.086 48 Q HN 0.242 nan 8.270 nan 0.000 0.543 49 L N -0.281 120.918 121.223 -0.040 0.000 2.130 49 L HA 0.010 4.350 4.340 0.000 0.000 0.200 49 L C 2.209 179.063 176.870 -0.027 0.000 1.075 49 L CA 1.061 55.882 54.840 -0.032 0.000 0.768 49 L CB -0.561 41.481 42.059 -0.029 0.000 0.933 49 L HN 0.119 nan 8.230 nan 0.000 0.451 50 T N 0.600 115.139 114.554 -0.025 0.000 2.622 50 T HA -0.107 4.243 4.350 0.000 0.000 0.266 50 T C -0.490 174.196 174.700 -0.024 0.000 1.047 50 T CA 1.570 63.657 62.100 -0.021 0.000 1.159 50 T CB -1.232 67.626 68.868 -0.018 0.000 0.863 50 T HN 0.177 nan 8.240 nan 0.000 0.422 51 P HA -0.001 nan 4.420 nan 0.000 0.219 51 P C 1.527 178.809 177.300 -0.030 0.000 1.146 51 P CA 0.484 63.568 63.100 -0.027 0.000 0.808 51 P CB -0.121 31.562 31.700 -0.029 0.000 0.779 52 L N -0.888 120.317 121.223 -0.030 0.000 2.093 52 L HA -0.099 4.241 4.340 0.000 0.000 0.208 52 L C 2.058 178.908 176.870 -0.032 0.000 1.085 52 L CA 1.724 56.546 54.840 -0.031 0.000 0.755 52 L CB -0.933 41.108 42.059 -0.030 0.000 0.904 52 L HN -0.106 nan 8.230 nan 0.000 0.435 53 I N -0.967 119.586 120.570 -0.029 0.000 2.233 53 I HA -0.221 3.949 4.170 0.000 0.000 0.243 53 I C 2.053 178.152 176.117 -0.030 0.000 1.093 53 I CA 0.843 62.126 61.300 -0.027 0.000 1.380 53 I CB -0.297 37.690 38.000 -0.022 0.000 1.067 53 I HN 0.093 nan 8.210 nan 0.000 0.413 54 K N 0.963 121.347 120.400 -0.028 0.000 2.365 54 K HA -0.114 4.206 4.320 0.000 0.000 0.199 54 K C 1.894 178.473 176.600 -0.035 0.000 1.045 54 K CA 0.763 57.033 56.287 -0.028 0.000 0.962 54 K CB -0.220 32.266 32.500 -0.023 0.000 0.759 54 K HN 0.153 nan 8.250 nan 0.000 0.469 55 K N 0.322 120.698 120.400 -0.040 0.000 2.148 55 K HA -0.044 4.276 4.320 0.000 0.000 0.204 55 K C 1.783 178.343 176.600 -0.067 0.000 1.050 55 K CA 1.148 57.406 56.287 -0.048 0.000 0.942 55 K CB -0.057 32.415 32.500 -0.046 0.000 0.724 55 K HN 0.132 nan 8.250 nan 0.000 0.446 56 A N 0.599 123.378 122.820 -0.068 0.000 2.125 56 A HA -0.043 4.277 4.320 0.000 0.000 0.219 56 A C 2.149 179.681 177.584 -0.088 0.000 1.156 56 A CA 1.539 53.522 52.037 -0.090 0.000 0.671 56 A CB -0.784 18.173 19.000 -0.072 0.000 0.794 56 A HN 0.533 nan 8.150 nan 0.000 0.459 57 G N -1.416 107.347 108.800 -0.062 0.000 2.408 57 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 57 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 57 G C 1.449 176.317 174.900 -0.055 0.000 1.150 57 G CA 1.517 46.587 45.100 -0.049 0.000 0.776 57 G HN 0.478 nan 8.290 nan 0.000 0.542 58 T N -0.560 113.957 114.554 -0.062 0.000 3.163 58 T HA 0.275 4.625 4.350 0.000 0.000 0.252 58 T C 1.589 176.232 174.700 -0.095 0.000 1.056 58 T CA 0.502 62.569 62.100 -0.056 0.000 0.947 58 T CB 0.000 68.845 68.868 -0.038 0.000 1.016 58 T HN 0.470 nan 8.240 nan 0.000 0.554 59 E N -0.280 119.819 120.200 -0.168 0.000 2.378 59 E HA 0.241 4.591 4.350 0.000 0.000 0.200 59 E C 1.895 178.192 176.600 -0.504 0.000 0.882 59 E CA 0.024 56.210 56.400 -0.355 0.000 1.061 59 E CB 0.147 29.631 29.700 -0.361 0.000 1.049 59 E HN 0.316 nan 8.360 nan 0.000 0.494 60 L N 1.381 122.421 121.223 -0.305 0.000 1.994 60 L HA -0.158 4.182 4.340 0.000 0.000 0.208 60 L C 2.529 179.361 176.870 -0.063 0.000 1.071 60 L CA 0.973 55.697 54.840 -0.192 0.000 0.745 60 L CB -0.574 41.432 42.059 -0.087 0.000 0.892 60 L HN 0.026 nan 8.230 nan 0.000 0.431 61 V N 0.291 120.182 119.914 -0.038 0.000 2.392 61 V HA -0.276 3.844 4.120 0.000 0.000 0.249 61 V C 2.144 178.263 176.094 0.042 0.000 1.059 61 V CA 2.025 64.333 62.300 0.012 0.000 1.051 61 V CB -0.888 30.937 31.823 0.003 0.000 0.658 61 V HN 0.480 nan 8.190 nan 0.000 0.455 62 N N 0.109 118.837 118.700 0.046 0.000 2.166 62 N HA -0.081 4.659 4.740 0.000 0.000 0.186 62 N C 1.691 177.342 175.510 0.235 0.000 1.019 62 N CA 1.553 54.679 53.050 0.128 0.000 0.856 62 N CB -0.439 38.138 38.487 0.151 0.000 0.993 62 N HN 0.549 nan 8.380 nan 0.000 0.426 63 F N -0.175 119.689 119.950 -0.142 0.000 2.187 63 F HA -0.005 4.522 4.527 -0.000 0.000 0.295 63 F C 1.604 177.067 175.800 -0.561 0.000 1.091 63 F CA -0.058 57.759 58.000 -0.305 0.000 1.308 63 F CB -0.017 38.857 39.000 -0.211 0.000 1.030 63 F HN -0.021 nan 8.300 nan 0.000 0.487 64 L N -0.324 120.900 121.223 0.001 0.000 2.083 64 L HA -0.200 4.140 4.340 0.000 0.000 0.209 64 L C 2.571 179.482 176.870 0.068 0.000 1.083 64 L CA 1.436 56.355 54.840 0.131 0.000 0.752 64 L CB -1.137 41.043 42.059 0.202 0.000 0.899 64 L HN 0.020 nan 8.230 nan 0.000 0.433 65 S N -1.567 114.154 115.700 0.035 0.000 2.406 65 S HA -0.232 4.238 4.470 0.000 0.000 0.228 65 S C 2.144 176.758 174.600 0.023 0.000 1.020 65 S CA 0.783 59.008 58.200 0.041 0.000 0.965 65 S CB -0.383 62.844 63.200 0.045 0.000 0.798 65 S HN 0.560 nan 8.310 nan 0.000 0.488 66 Y N 1.024 121.218 120.300 -0.177 0.000 2.352 66 Y HA 0.008 4.558 4.550 0.000 0.000 0.292 66 Y C 1.445 177.274 175.900 -0.118 0.000 1.136 66 Y CA 1.306 59.282 58.100 -0.207 0.000 1.227 66 Y CB -0.691 37.559 38.460 -0.351 0.000 0.991 66 Y HN 0.373 nan 8.280 nan 0.000 0.545 67 F N -0.158 119.615 119.950 -0.295 0.000 2.113 67 F HA -0.102 4.425 4.527 0.000 0.000 0.297 67 F C 1.240 176.898 175.800 -0.236 0.000 1.103 67 F CA 0.554 58.332 58.000 -0.371 0.000 1.248 67 F CB -0.358 38.556 39.000 -0.142 0.000 0.999 67 F HN -0.244 nan 8.300 nan 0.000 0.475 68 V N 1.253 121.208 119.914 0.070 0.000 1.973 68 V HA 0.034 4.154 4.120 0.000 0.000 0.255 68 V C 0.070 176.160 176.094 -0.006 0.000 1.605 68 V CA 0.759 63.076 62.300 0.028 0.000 1.542 68 V CB -0.795 31.055 31.823 0.045 0.000 1.504 68 V HN 0.376 nan 8.190 nan 0.000 0.505 69 E N 0.514 120.691 120.200 -0.038 0.000 2.655 69 E HA 0.184 4.534 4.350 0.000 0.000 0.212 69 E C -0.158 176.422 176.600 -0.033 0.000 0.927 69 E CA -0.377 56.005 56.400 -0.030 0.000 1.406 69 E CB 0.765 30.449 29.700 -0.027 0.000 1.385 69 E HN 0.420 nan 8.360 nan 0.000 0.748 70 L N 0.732 121.925 121.223 -0.050 0.000 2.466 70 L HA 0.500 4.840 4.340 0.000 0.000 0.257 70 L C 0.819 177.675 176.870 -0.023 0.000 1.189 70 L CA 0.361 55.177 54.840 -0.039 0.000 0.813 70 L CB 0.906 42.933 42.059 -0.053 0.000 1.118 70 L HN 0.009 nan 8.230 nan 0.000 0.471 71 G N -1.124 107.666 108.800 -0.016 0.000 2.727 71 G HA2 0.660 4.620 3.960 0.000 0.000 0.289 71 G HA3 0.660 4.620 3.960 0.000 0.000 0.289 71 G C -1.537 173.357 174.900 -0.010 0.000 1.418 71 G CA -0.282 44.810 45.100 -0.012 0.000 0.818 71 G HN 0.592 nan 8.290 nan 0.000 0.486 72 T N -1.219 113.330 114.554 -0.008 0.000 2.886 72 T HA 0.565 4.915 4.350 0.000 0.000 0.330 72 T C -1.800 172.896 174.700 -0.006 0.000 1.488 72 T CA -0.421 61.674 62.100 -0.007 0.000 1.054 72 T CB 1.766 70.628 68.868 -0.009 0.000 1.348 72 T HN 0.449 nan 8.240 nan 0.000 0.489 73 Q N 3.436 123.233 119.800 -0.004 0.000 3.255 73 Q HA 0.314 4.654 4.340 0.000 0.000 0.231 73 Q C -2.418 173.580 176.000 -0.003 0.000 0.935 73 Q CA -1.468 54.333 55.803 -0.004 0.000 0.714 73 Q CB 1.365 30.102 28.738 -0.003 0.000 1.345 73 Q HN 0.514 nan 8.270 nan 0.000 0.463 74 P HA 0.259 nan 4.420 nan 0.000 0.270 74 P C -0.935 176.363 177.300 -0.003 0.000 1.242 74 P CA 0.037 63.134 63.100 -0.004 0.000 0.768 74 P CB 0.748 32.445 31.700 -0.005 0.000 0.820 75 A N 2.463 125.282 122.820 -0.003 0.000 2.330 75 A HA 0.468 4.788 4.320 0.000 0.000 0.303 75 A C 0.306 177.889 177.584 -0.002 0.000 1.150 75 A CA -0.141 51.895 52.037 -0.002 0.000 0.921 75 A CB 0.072 19.071 19.000 -0.002 0.000 1.462 75 A HN 0.562 nan 8.150 nan 0.000 0.388 76 T N -0.485 114.067 114.554 -0.002 0.000 2.310 76 T HA 0.655 5.005 4.350 0.000 0.000 0.157 76 T C 0.292 174.991 174.700 -0.001 0.000 0.772 76 T CA 0.322 62.421 62.100 -0.002 0.000 0.860 76 T CB 0.042 68.909 68.868 -0.002 0.000 2.770 76 T HN 0.583 nan 8.240 nan 0.000 0.373 77 Q N 0.000 119.799 119.800 -0.002 0.000 0.000 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 77 Q CA 0.000 55.802 55.803 -0.001 0.000 0.000 77 Q CB 0.000 28.737 28.738 -0.001 0.000 0.000 77 Q HN 0.000 nan 8.270 nan 0.000 0.000