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_J DATA FIRST_RESID 4 DATA SEQUENCE EPCXXSLVSQ YXQTVTDYGK 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 0.000 176.599 176.600 -0.002 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 -0.002 0.000 0.000 5 P HA 0.230 nan 4.420 nan 0.000 0.534 5 P C 0.377 177.675 177.300 -0.004 0.000 0.745 5 P CA 0.148 63.246 63.100 -0.003 0.000 2.504 5 P CB 0.031 31.730 31.700 -0.002 0.000 1.140 10 L N 2.054 123.170 121.223 -0.178 0.000 2.093 10 L HA 0.061 4.401 4.340 0.000 0.000 0.208 10 L C 2.426 178.957 176.870 -0.565 0.000 1.085 10 L CA 1.497 56.123 54.840 -0.357 0.000 0.755 10 L CB -0.674 41.241 42.059 -0.240 0.000 0.904 10 L HN 0.277 nan 8.230 nan 0.000 0.435 11 V N -0.250 119.528 119.914 -0.226 0.000 2.427 11 V HA -0.231 3.890 4.120 0.000 0.000 0.248 11 V C 2.679 178.737 176.094 -0.061 0.000 1.051 11 V CA 1.894 64.167 62.300 -0.046 0.000 1.048 11 V CB -0.724 31.129 31.823 0.050 0.000 0.666 11 V HN 0.604 nan 8.190 nan 0.000 0.456 12 S N -0.037 115.606 115.700 -0.094 0.000 2.423 12 S HA -0.256 4.214 4.470 0.000 0.000 0.231 12 S C 1.891 176.435 174.600 -0.093 0.000 1.014 12 S CA 1.342 59.502 58.200 -0.065 0.000 0.965 12 S CB -0.444 62.721 63.200 -0.060 0.000 0.785 12 S HN 0.686 nan 8.310 nan 0.000 0.495 13 Q N 0.113 119.796 119.800 -0.195 0.000 2.119 13 Q HA 0.056 4.397 4.340 0.000 0.000 0.201 13 Q C 0.241 176.171 176.000 -0.116 0.000 0.972 13 Q CA 0.798 56.481 55.803 -0.200 0.000 0.847 13 Q CB -0.206 28.353 28.738 -0.299 0.000 0.903 13 Q HN 0.692 nan 8.270 nan 0.000 0.433 17 T N 1.232 115.712 114.554 -0.124 0.000 2.788 17 T HA -0.094 4.256 4.350 0.000 0.000 0.268 17 T C 1.837 176.230 174.700 -0.512 0.000 1.044 17 T CA 1.703 63.620 62.100 -0.305 0.000 1.139 17 T CB -0.071 68.689 68.868 -0.179 0.000 0.867 17 T HN 0.034 nan 8.240 nan 0.000 0.454 18 V N 1.563 121.378 119.914 -0.166 0.000 2.427 18 V HA -0.149 3.971 4.120 0.000 0.000 0.248 18 V C 2.749 178.843 176.094 -0.001 0.000 1.051 18 V CA 1.828 64.138 62.300 0.016 0.000 1.048 18 V CB -1.071 30.815 31.823 0.104 0.000 0.666 18 V HN 0.516 nan 8.190 nan 0.000 0.456 19 T N -0.402 114.127 114.554 -0.042 0.000 2.821 19 T HA -0.169 4.181 4.350 0.000 0.000 0.267 19 T C 1.611 176.287 174.700 -0.040 0.000 1.046 19 T CA 1.516 63.603 62.100 -0.022 0.000 1.139 19 T CB -0.325 68.529 68.868 -0.025 0.000 0.871 19 T HN 0.481 nan 8.240 nan 0.000 0.454 20 D N 0.373 120.696 120.400 -0.128 0.000 2.144 20 D HA -0.044 4.596 4.640 0.000 0.000 0.200 20 D C 1.830 178.106 176.300 -0.039 0.000 0.978 20 D CA 1.066 54.989 54.000 -0.128 0.000 0.833 20 D CB -0.333 40.332 40.800 -0.226 0.000 0.961 20 D HN 0.542 nan 8.370 nan 0.000 0.470 21 Y N 1.034 121.343 120.300 0.015 0.000 2.181 21 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 21 Y C 2.738 178.643 175.900 0.009 0.000 1.146 21 Y CA 0.684 58.791 58.100 0.012 0.000 1.164 21 Y CB -0.290 38.178 38.460 0.012 0.000 0.982 21 Y HN 0.008 nan 8.280 nan 0.000 0.515 22 G N 0.159 109.056 108.800 0.160 0.000 2.432 22 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 22 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 22 G C 1.530 176.467 174.900 0.062 0.000 1.135 22 G CA 0.716 45.871 45.100 0.091 0.000 0.767 22 G HN 0.311 nan 8.290 nan 0.000 0.550 23 K N 0.314 120.744 120.400 0.050 0.000 2.062 23 K HA -0.024 4.297 4.320 0.000 0.000 0.205 23 K C 2.030 178.654 176.600 0.041 0.000 1.051 23 K CA 1.118 57.424 56.287 0.032 0.000 0.941 23 K CB -0.054 32.454 32.500 0.014 0.000 0.719 23 K HN 0.144 nan 8.250 nan 0.000 0.440 24 D N 1.122 121.561 120.400 0.065 0.000 2.144 24 D HA -0.127 4.513 4.640 0.000 0.000 0.199 24 D C 1.941 178.273 176.300 0.053 0.000 0.984 24 D CA 1.039 55.079 54.000 0.067 0.000 0.834 24 D CB 0.026 40.892 40.800 0.109 0.000 0.955 24 D HN 0.155 nan 8.370 nan 0.000 0.465 25 L N 0.073 121.331 121.223 0.058 0.000 2.109 25 L HA -0.046 4.294 4.340 0.000 0.000 0.207 25 L C 2.596 179.483 176.870 0.027 0.000 1.086 25 L CA 0.590 55.453 54.840 0.039 0.000 0.760 25 L CB -0.243 41.841 42.059 0.041 0.000 0.910 25 L HN -0.038 nan 8.230 nan 0.000 0.437 26 M N -0.775 118.842 119.600 0.028 0.000 2.374 26 M HA -0.155 4.325 4.480 0.000 0.000 0.264 26 M C 1.894 178.203 176.300 0.015 0.000 1.067 26 M CA 1.426 56.737 55.300 0.019 0.000 1.103 26 M CB -0.174 32.436 32.600 0.018 0.000 1.402 26 M HN 0.243 nan 8.290 nan 0.000 0.444 27 E N 0.267 120.477 120.200 0.018 0.000 2.158 27 E HA -0.111 4.239 4.350 0.000 0.000 0.191 27 E C 1.561 178.167 176.600 0.011 0.000 0.982 27 E CA 0.776 57.184 56.400 0.014 0.000 0.823 27 E CB 0.122 29.833 29.700 0.017 0.000 0.766 27 E HN 0.455 nan 8.360 nan 0.000 0.468 28 K N 0.360 120.768 120.400 0.013 0.000 2.459 28 K HA 0.035 4.355 4.320 0.000 0.000 0.193 28 K C 1.687 178.290 176.600 0.006 0.000 1.030 28 K CA 0.134 56.426 56.287 0.009 0.000 1.026 28 K CB 0.582 33.089 32.500 0.011 0.000 0.809 28 K HN -0.034 nan 8.250 nan 0.000 0.504 29 V N 1.143 121.061 119.914 0.007 0.000 2.575 29 V HA -0.102 4.019 4.120 0.000 0.000 0.242 29 V C 1.684 177.778 176.094 -0.000 0.000 1.045 29 V CA 1.376 63.678 62.300 0.004 0.000 1.065 29 V CB 0.022 31.849 31.823 0.006 0.000 0.717 29 V HN 0.182 nan 8.190 nan 0.000 0.467 30 K N 0.651 121.051 120.400 0.001 0.000 2.366 30 K HA -0.047 4.273 4.320 0.000 0.000 0.198 30 K C 2.271 178.868 176.600 -0.005 0.000 1.044 30 K CA 1.243 57.529 56.287 -0.002 0.000 0.973 30 K CB -0.104 32.397 32.500 0.000 0.000 0.767 30 K HN 0.606 nan 8.250 nan 0.000 0.475 31 S N 1.781 117.478 115.700 -0.004 0.000 2.355 31 S HA -0.057 4.413 4.470 0.000 0.000 0.222 31 S C -0.678 173.913 174.600 -0.015 0.000 1.031 31 S CA 0.722 58.918 58.200 -0.008 0.000 0.993 31 S CB -1.382 61.815 63.200 -0.005 0.000 0.859 31 S HN 0.127 nan 8.310 nan 0.000 0.453 32 P HA 0.020 nan 4.420 nan 0.000 0.229 32 P C 0.829 178.113 177.300 -0.026 0.000 1.160 32 P CA 0.884 63.969 63.100 -0.025 0.000 0.777 32 P CB -0.143 31.546 31.700 -0.019 0.000 0.814 33 E N -0.168 120.021 120.200 -0.019 0.000 2.409 33 E HA -0.072 4.278 4.350 0.000 0.000 0.198 33 E C 1.187 177.777 176.600 -0.017 0.000 1.024 33 E CA 0.816 57.205 56.400 -0.018 0.000 0.861 33 E CB -0.182 29.510 29.700 -0.012 0.000 0.788 33 E HN 0.339 nan 8.360 nan 0.000 0.521 34 L N -2.920 118.292 121.223 -0.018 0.000 3.327 34 L HA 0.255 4.595 4.340 0.000 0.000 0.299 34 L C 0.427 177.285 176.870 -0.021 0.000 1.201 34 L CA -0.200 54.631 54.840 -0.015 0.000 1.059 34 L CB -0.142 41.911 42.059 -0.009 0.000 1.488 34 L HN -0.209 nan 8.230 nan 0.000 0.609 35 Q N 1.777 121.559 119.800 -0.029 0.000 2.327 35 Q HA 0.595 4.936 4.340 0.000 0.000 0.254 35 Q C 0.209 176.172 176.000 -0.061 0.000 0.952 35 Q CA 0.240 56.019 55.803 -0.040 0.000 0.884 35 Q CB 1.564 30.277 28.738 -0.041 0.000 1.224 35 Q HN 0.448 nan 8.270 nan 0.000 0.422 36 A N 4.281 127.062 122.820 -0.065 0.000 3.118 36 A HA 0.080 4.400 4.320 0.000 0.000 0.256 36 A C 0.557 178.041 177.584 -0.168 0.000 1.667 36 A CA -0.114 51.869 52.037 -0.089 0.000 1.338 36 A CB -0.294 18.674 19.000 -0.054 0.000 1.127 36 A HN 0.995 nan 8.150 nan 0.000 0.634 37 E N 0.481 120.540 120.200 -0.236 0.000 2.207 37 E HA 0.187 4.537 4.350 0.000 0.000 0.197 37 E C 1.862 177.973 176.600 -0.815 0.000 0.914 37 E CA 0.802 56.964 56.400 -0.397 0.000 0.914 37 E CB 0.129 29.703 29.700 -0.209 0.000 0.893 37 E HN 0.540 nan 8.360 nan 0.000 0.479 38 A N 1.513 124.067 122.820 -0.442 0.000 1.878 38 A HA -0.023 4.297 4.320 0.000 0.000 0.213 38 A C 1.976 179.445 177.584 -0.191 0.000 1.192 38 A CA 1.043 52.890 52.037 -0.317 0.000 0.619 38 A CB -0.272 18.673 19.000 -0.093 0.000 0.837 38 A HN 0.089 nan 8.150 nan 0.000 0.446 39 K N 0.958 121.291 120.400 -0.111 0.000 2.211 39 K HA -0.137 4.183 4.320 0.000 0.000 0.204 39 K C 2.258 178.893 176.600 0.059 0.000 1.047 39 K CA 1.593 57.898 56.287 0.030 0.000 0.935 39 K CB -0.218 32.296 32.500 0.024 0.000 0.728 39 K HN 0.656 nan 8.250 nan 0.000 0.452 40 S N 0.332 115.974 115.700 -0.097 0.000 2.383 40 S HA -0.147 4.323 4.470 0.000 0.000 0.227 40 S C 1.954 176.610 174.600 0.095 0.000 1.026 40 S CA 0.660 58.831 58.200 -0.048 0.000 0.981 40 S CB -0.708 62.415 63.200 -0.128 0.000 0.818 40 S HN 0.384 nan 8.310 nan 0.000 0.472 41 Y N -0.006 120.351 120.300 0.095 0.000 2.352 41 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 41 Y C 2.187 178.184 175.900 0.162 0.000 1.136 41 Y CA 0.754 58.912 58.100 0.097 0.000 1.227 41 Y CB -0.325 38.184 38.460 0.080 0.000 0.991 41 Y HN 0.331 nan 8.280 nan 0.000 0.545 42 F N 1.194 121.223 119.950 0.132 0.000 2.206 42 F HA -0.152 4.375 4.527 0.000 0.000 0.298 42 F C 1.964 177.795 175.800 0.052 0.000 1.090 42 F CA 1.078 59.123 58.000 0.074 0.000 1.323 42 F CB 0.118 39.142 39.000 0.040 0.000 1.028 42 F HN 0.023 nan 8.300 nan 0.000 0.492 43 E N 0.304 120.528 120.200 0.039 0.000 2.107 43 E HA -0.186 4.164 4.350 0.000 0.000 0.191 43 E C 1.921 178.495 176.600 -0.043 0.000 0.982 43 E CA 1.041 57.395 56.400 -0.077 0.000 0.809 43 E CB -0.048 29.642 29.700 -0.016 0.000 0.756 43 E HN 0.428 nan 8.360 nan 0.000 0.459 44 K N 0.706 121.131 120.400 0.042 0.000 2.217 44 K HA -0.055 4.265 4.320 0.000 0.000 0.202 44 K C 2.277 178.893 176.600 0.028 0.000 1.051 44 K CA 1.263 57.579 56.287 0.048 0.000 0.952 44 K CB 0.010 32.573 32.500 0.105 0.000 0.736 44 K HN 0.050 nan 8.250 nan 0.000 0.453 45 S N 0.835 116.559 115.700 0.041 0.000 2.515 45 S HA -0.028 4.442 4.470 0.000 0.000 0.231 45 S C 1.532 176.109 174.600 -0.038 0.000 0.987 45 S CA 0.724 58.943 58.200 0.032 0.000 0.936 45 S CB 0.032 63.300 63.200 0.112 0.000 0.766 45 S HN 0.217 nan 8.310 nan 0.000 0.528 46 K N 0.708 121.048 120.400 -0.101 0.000 2.335 46 K HA 0.213 4.533 4.320 0.000 0.000 0.195 46 K C 1.527 178.082 176.600 -0.074 0.000 1.058 46 K CA 0.423 56.633 56.287 -0.128 0.000 0.988 46 K CB 0.116 32.479 32.500 -0.228 0.000 0.880 46 K HN 0.396 nan 8.250 nan 0.000 0.513 47 E N 0.997 121.164 120.200 -0.054 0.000 2.511 47 E HA -0.090 4.260 4.350 0.000 0.000 0.196 47 E C 1.104 177.692 176.600 -0.019 0.000 1.066 47 E CA 0.587 56.968 56.400 -0.032 0.000 0.871 47 E CB 0.271 29.960 29.700 -0.018 0.000 0.863 47 E HN 0.295 nan 8.360 nan 0.000 0.520 48 Q N -0.606 119.184 119.800 -0.017 0.000 2.245 48 Q HA 0.167 4.507 4.340 0.000 0.000 0.250 48 Q C 1.865 177.859 176.000 -0.010 0.000 0.830 48 Q CA -0.101 55.697 55.803 -0.009 0.000 0.950 48 Q CB 0.583 29.320 28.738 -0.000 0.000 1.124 48 Q HN 0.210 nan 8.270 nan 0.000 0.502 49 L N 0.245 121.458 121.223 -0.017 0.000 2.127 49 L HA -0.025 4.315 4.340 0.000 0.000 0.203 49 L C 1.870 178.729 176.870 -0.017 0.000 1.080 49 L CA 1.213 56.044 54.840 -0.015 0.000 0.768 49 L CB 0.087 42.133 42.059 -0.022 0.000 0.924 49 L HN 0.122 nan 8.230 nan 0.000 0.444 50 T N 0.343 114.882 114.554 -0.026 0.000 2.812 50 T HA -0.036 4.314 4.350 0.000 0.000 0.264 50 T C -0.788 173.901 174.700 -0.019 0.000 1.042 50 T CA 1.178 63.263 62.100 -0.024 0.000 1.140 50 T CB -0.930 67.918 68.868 -0.032 0.000 0.870 50 T HN 0.270 nan 8.240 nan 0.000 0.445 51 P HA 0.023 nan 4.420 nan 0.000 0.221 51 P C 1.603 178.896 177.300 -0.012 0.000 1.150 51 P CA 0.628 63.719 63.100 -0.015 0.000 0.800 51 P CB -0.294 31.398 31.700 -0.014 0.000 0.787 52 L N -3.503 117.715 121.223 -0.008 0.000 2.141 52 L HA -0.033 4.307 4.340 0.000 0.000 0.209 52 L C 2.020 178.888 176.870 -0.002 0.000 1.094 52 L CA 1.893 56.731 54.840 -0.003 0.000 0.763 52 L CB -1.573 40.486 42.059 0.001 0.000 0.908 52 L HN -0.110 nan 8.230 nan 0.000 0.437 53 I N -0.613 119.954 120.570 -0.005 0.000 2.480 53 I HA -0.070 4.100 4.170 0.000 0.000 0.251 53 I C 2.144 178.255 176.117 -0.009 0.000 1.124 53 I CA 0.688 61.986 61.300 -0.004 0.000 1.444 53 I CB -0.207 37.790 38.000 -0.005 0.000 1.098 53 I HN 0.150 nan 8.210 nan 0.000 0.428 54 K N 1.102 121.493 120.400 -0.014 0.000 2.365 54 K HA -0.095 4.225 4.320 0.000 0.000 0.199 54 K C 1.894 178.479 176.600 -0.025 0.000 1.045 54 K CA 0.801 57.077 56.287 -0.020 0.000 0.962 54 K CB -0.182 32.306 32.500 -0.021 0.000 0.759 54 K HN 0.106 nan 8.250 nan 0.000 0.469 55 K N 0.052 120.438 120.400 -0.022 0.000 2.283 55 K HA -0.005 4.315 4.320 0.000 0.000 0.202 55 K C 1.655 178.231 176.600 -0.041 0.000 1.048 55 K CA 0.896 57.165 56.287 -0.030 0.000 0.948 55 K CB -0.002 32.487 32.500 -0.019 0.000 0.742 55 K HN 0.121 nan 8.250 nan 0.000 0.458 56 A N 0.619 123.423 122.820 -0.028 0.000 2.070 56 A HA -0.064 4.256 4.320 0.000 0.000 0.220 56 A C 2.140 179.691 177.584 -0.055 0.000 1.159 56 A CA 1.606 53.626 52.037 -0.027 0.000 0.656 56 A CB -0.810 18.189 19.000 -0.003 0.000 0.800 56 A HN 0.515 nan 8.150 nan 0.000 0.453 57 G N -1.384 107.382 108.800 -0.056 0.000 2.402 57 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 57 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 57 G C 1.598 176.434 174.900 -0.107 0.000 1.162 57 G CA 1.608 46.667 45.100 -0.068 0.000 0.777 57 G HN 0.486 nan 8.290 nan 0.000 0.539 58 T N -0.528 113.955 114.554 -0.118 0.000 3.081 58 T HA 0.153 4.503 4.350 0.000 0.000 0.255 58 T C 1.939 176.472 174.700 -0.278 0.000 1.113 58 T CA 1.157 63.161 62.100 -0.159 0.000 1.082 58 T CB 0.012 68.812 68.868 -0.113 0.000 0.939 58 T HN 0.483 nan 8.240 nan 0.000 0.506 59 E N 0.385 120.418 120.200 -0.279 0.000 2.048 59 E HA 0.156 4.506 4.350 0.000 0.000 0.193 59 E C 2.141 178.368 176.600 -0.622 0.000 0.956 59 E CA 0.366 56.491 56.400 -0.458 0.000 0.846 59 E CB -0.140 29.471 29.700 -0.148 0.000 0.827 59 E HN 0.307 nan 8.360 nan 0.000 0.466 60 L N 1.241 122.350 121.223 -0.191 0.000 1.955 60 L HA -0.221 4.120 4.340 0.000 0.000 0.213 60 L C 2.617 179.440 176.870 -0.078 0.000 1.072 60 L CA 1.071 55.901 54.840 -0.017 0.000 0.755 60 L CB -0.721 41.364 42.059 0.044 0.000 0.888 60 L HN 0.066 nan 8.230 nan 0.000 0.432 61 V N 0.227 120.077 119.914 -0.106 0.000 2.324 61 V HA -0.327 3.793 4.120 0.000 0.000 0.250 61 V C 2.194 178.193 176.094 -0.158 0.000 1.060 61 V CA 2.261 64.500 62.300 -0.101 0.000 1.042 61 V CB -0.922 30.846 31.823 -0.093 0.000 0.650 61 V HN 0.488 nan 8.190 nan 0.000 0.450 62 N N -0.054 118.496 118.700 -0.251 0.000 2.166 62 N HA -0.092 4.648 4.740 0.000 0.000 0.186 62 N C 1.671 177.092 175.510 -0.150 0.000 1.019 62 N CA 1.548 54.447 53.050 -0.251 0.000 0.856 62 N CB -0.488 37.821 38.487 -0.297 0.000 0.993 62 N HN 0.568 nan 8.380 nan 0.000 0.426 63 F N 0.006 119.856 119.950 -0.168 0.000 2.146 63 F HA -0.072 4.456 4.527 0.000 0.000 0.298 63 F C 1.713 177.004 175.800 -0.848 0.000 1.096 63 F CA 0.027 57.734 58.000 -0.487 0.000 1.275 63 F CB -0.127 38.626 39.000 -0.412 0.000 1.008 63 F HN -0.012 nan 8.300 nan 0.000 0.480 64 L N -0.230 120.879 121.223 -0.190 0.000 2.079 64 L HA -0.231 4.110 4.340 0.000 0.000 0.210 64 L C 2.616 179.449 176.870 -0.061 0.000 1.081 64 L CA 1.507 56.327 54.840 -0.034 0.000 0.752 64 L CB -1.218 40.876 42.059 0.057 0.000 0.896 64 L HN 0.068 nan 8.230 nan 0.000 0.433 65 S N -1.485 114.123 115.700 -0.154 0.000 2.356 65 S HA -0.220 4.250 4.470 0.000 0.000 0.223 65 S C 2.141 176.626 174.600 -0.191 0.000 1.032 65 S CA 1.194 59.272 58.200 -0.204 0.000 1.005 65 S CB -0.346 62.644 63.200 -0.351 0.000 0.867 65 S HN 0.473 nan 8.310 nan 0.000 0.449 66 Y N 0.361 120.589 120.300 -0.120 0.000 2.293 66 Y HA -0.014 4.537 4.550 0.000 0.000 0.291 66 Y C 2.056 178.007 175.900 0.086 0.000 1.137 66 Y CA 1.433 59.500 58.100 -0.054 0.000 1.202 66 Y CB -0.395 38.011 38.460 -0.089 0.000 0.990 66 Y HN 0.329 nan 8.280 nan 0.000 0.537 67 F N -1.614 118.456 119.950 0.200 0.000 2.186 67 F HA -0.213 4.314 4.527 0.000 0.000 0.299 67 F C 2.126 177.972 175.800 0.076 0.000 1.090 67 F CA 0.420 58.490 58.000 0.118 0.000 1.307 67 F CB -0.419 38.640 39.000 0.098 0.000 1.019 67 F HN -0.146 nan 8.300 nan 0.000 0.489 68 V N 0.044 120.097 119.914 0.232 0.000 2.453 68 V HA -0.211 3.909 4.120 0.000 0.000 0.247 68 V C 1.954 178.105 176.094 0.095 0.000 1.048 68 V CA 1.645 64.021 62.300 0.128 0.000 1.049 68 V CB -0.537 31.329 31.823 0.071 0.000 0.672 68 V HN 0.302 nan 8.190 nan 0.000 0.457 69 E N 0.199 120.452 120.200 0.089 0.000 2.051 69 E HA -0.201 4.150 4.350 0.000 0.000 0.192 69 E C 1.858 178.517 176.600 0.098 0.000 0.991 69 E CA 1.142 57.587 56.400 0.074 0.000 0.799 69 E CB -0.157 29.584 29.700 0.068 0.000 0.748 69 E HN 0.356 nan 8.360 nan 0.000 0.449 70 L N -0.271 121.037 121.223 0.141 0.000 2.599 70 L HA 0.058 4.398 4.340 0.000 0.000 0.230 70 L C 1.880 178.806 176.870 0.094 0.000 1.141 70 L CA 0.901 55.814 54.840 0.122 0.000 0.877 70 L CB 0.075 42.226 42.059 0.152 0.000 1.009 70 L HN 0.112 nan 8.230 nan 0.000 0.447 71 G N -2.583 106.273 108.800 0.094 0.000 2.784 71 G HA2 0.005 3.965 3.960 0.000 0.000 0.208 71 G HA3 0.005 3.965 3.960 0.000 0.000 0.208 71 G C 1.338 176.267 174.900 0.048 0.000 1.120 71 G CA 0.576 45.716 45.100 0.067 0.000 0.774 71 G HN 0.286 nan 8.290 nan 0.000 0.528 72 T N 0.424 115.007 114.554 0.049 0.000 3.045 72 T HA 0.036 4.386 4.350 0.000 0.000 0.239 72 T C 2.317 177.036 174.700 0.030 0.000 1.008 72 T CA 0.513 62.634 62.100 0.035 0.000 1.143 72 T CB -0.031 68.856 68.868 0.031 0.000 0.894 72 T HN 0.142 nan 8.240 nan 0.000 0.451 73 Q N 0.867 120.687 119.800 0.034 0.000 2.112 73 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 73 Q C -0.540 175.476 176.000 0.027 0.000 0.987 73 Q CA 1.641 57.462 55.803 0.030 0.000 0.858 73 Q CB -1.147 27.611 28.738 0.035 0.000 0.905 73 Q HN 0.425 nan 8.270 nan 0.000 0.420 74 P HA -0.113 nan 4.420 nan 0.000 0.217 74 P C 0.758 178.069 177.300 0.018 0.000 1.150 74 P CA 1.640 64.754 63.100 0.024 0.000 0.832 74 P CB -0.025 31.690 31.700 0.026 0.000 0.787 75 A N -1.341 121.490 122.820 0.019 0.000 2.014 75 A HA -0.010 4.310 4.320 0.000 0.000 0.218 75 A C 1.378 178.970 177.584 0.013 0.000 1.163 75 A CA 1.230 53.276 52.037 0.014 0.000 0.652 75 A CB -1.376 17.632 19.000 0.015 0.000 0.808 75 A HN 0.164 nan 8.150 nan 0.000 0.449 76 T N 0.000 114.563 114.554 0.014 0.000 3.816 76 T HA 0.000 4.350 4.350 0.000 0.000 0.228 76 T CA 0.000 62.107 62.100 0.012 0.000 1.349 76 T CB 0.000 68.876 68.868 0.013 0.000 0.612 76 T HN 0.000 nan 8.240 nan 0.000 0.658