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_F DATA FIRST_RESID 4 DATA SEQUENCE EPCVXSLVSQ 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 0.000 176.598 176.600 -0.004 0.000 0.000 4 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 4 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 5 P HA 0.141 nan 4.420 nan 0.000 0.535 5 P C 0.748 178.045 177.300 -0.005 0.000 0.940 5 P CA 0.152 63.249 63.100 -0.005 0.000 2.505 5 P CB -0.002 31.697 31.700 -0.003 0.000 1.143 6 C N 2.203 121.503 119.300 0.000 0.000 2.313 6 C HA 0.614 5.074 4.460 0.000 0.000 0.369 6 C C 0.658 175.652 174.990 0.006 0.000 1.303 6 C CA 0.149 59.169 59.018 0.004 0.000 1.666 6 C CB -2.182 25.564 27.740 0.010 0.000 1.793 6 C HN 0.190 nan 8.230 nan 0.000 0.590 10 L N 2.052 123.151 121.223 -0.208 0.000 2.083 10 L HA 0.018 4.358 4.340 0.000 0.000 0.209 10 L C 2.444 178.883 176.870 -0.719 0.000 1.083 10 L CA 1.643 56.235 54.840 -0.414 0.000 0.752 10 L CB -0.678 41.220 42.059 -0.268 0.000 0.899 10 L HN 0.289 nan 8.230 nan 0.000 0.433 11 V N -0.274 119.439 119.914 -0.336 0.000 2.358 11 V HA -0.232 3.888 4.120 0.000 0.000 0.246 11 V C 2.666 178.679 176.094 -0.135 0.000 1.047 11 V CA 1.874 64.082 62.300 -0.154 0.000 1.035 11 V CB -0.660 31.171 31.823 0.013 0.000 0.658 11 V HN 0.613 nan 8.190 nan 0.000 0.452 12 S N -0.076 115.541 115.700 -0.138 0.000 2.419 12 S HA -0.264 4.206 4.470 0.000 0.000 0.233 12 S C 1.867 176.399 174.600 -0.114 0.000 1.016 12 S CA 1.405 59.551 58.200 -0.091 0.000 0.974 12 S CB -0.429 62.726 63.200 -0.076 0.000 0.786 12 S HN 0.699 nan 8.310 nan 0.000 0.492 13 Q N 0.080 119.748 119.800 -0.220 0.000 2.123 13 Q HA 0.076 4.417 4.340 0.000 0.000 0.199 13 Q C 0.266 176.210 176.000 -0.093 0.000 0.966 13 Q CA 0.744 56.428 55.803 -0.198 0.000 0.845 13 Q CB -0.191 28.375 28.738 -0.286 0.000 0.907 13 Q HN 0.700 nan 8.270 nan 0.000 0.439 17 T N 1.203 115.678 114.554 -0.131 0.000 2.746 17 T HA -0.099 4.251 4.350 0.000 0.000 0.267 17 T C 1.850 176.213 174.700 -0.563 0.000 1.039 17 T CA 1.726 63.633 62.100 -0.321 0.000 1.142 17 T CB -0.093 68.681 68.868 -0.156 0.000 0.866 17 T HN 0.031 nan 8.240 nan 0.000 0.444 18 V N 1.631 121.430 119.914 -0.192 0.000 2.427 18 V HA -0.150 3.970 4.120 0.000 0.000 0.248 18 V C 2.762 178.837 176.094 -0.031 0.000 1.051 18 V CA 1.848 64.141 62.300 -0.013 0.000 1.048 18 V CB -1.098 30.779 31.823 0.090 0.000 0.666 18 V HN 0.526 nan 8.190 nan 0.000 0.456 19 T N -0.411 114.105 114.554 -0.063 0.000 2.788 19 T HA -0.175 4.175 4.350 0.000 0.000 0.268 19 T C 1.609 176.274 174.700 -0.057 0.000 1.044 19 T CA 1.532 63.610 62.100 -0.036 0.000 1.139 19 T CB -0.327 68.520 68.868 -0.035 0.000 0.867 19 T HN 0.479 nan 8.240 nan 0.000 0.454 20 D N 0.378 120.686 120.400 -0.154 0.000 2.144 20 D HA -0.042 4.598 4.640 0.000 0.000 0.200 20 D C 1.829 178.097 176.300 -0.054 0.000 0.978 20 D CA 1.053 54.964 54.000 -0.148 0.000 0.833 20 D CB -0.315 40.337 40.800 -0.246 0.000 0.961 20 D HN 0.547 nan 8.370 nan 0.000 0.470 21 Y N 0.978 121.287 120.300 0.014 0.000 2.242 21 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 21 Y C 2.727 178.632 175.900 0.008 0.000 1.137 21 Y CA 0.623 58.729 58.100 0.011 0.000 1.181 21 Y CB -0.258 38.209 38.460 0.011 0.000 0.989 21 Y HN 0.003 nan 8.280 nan 0.000 0.527 22 G N 0.213 109.103 108.800 0.151 0.000 2.422 22 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 22 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 22 G C 1.527 176.463 174.900 0.059 0.000 1.140 22 G CA 0.661 45.813 45.100 0.087 0.000 0.775 22 G HN 0.312 nan 8.290 nan 0.000 0.545 23 K N 0.321 120.749 120.400 0.047 0.000 2.103 23 K HA -0.016 4.304 4.320 0.000 0.000 0.204 23 K C 2.001 178.626 176.600 0.042 0.000 1.052 23 K CA 1.097 57.403 56.287 0.031 0.000 0.945 23 K CB -0.022 32.485 32.500 0.012 0.000 0.722 23 K HN 0.129 nan 8.250 nan 0.000 0.443 24 D N 1.171 121.612 120.400 0.068 0.000 2.144 24 D HA -0.125 4.515 4.640 0.000 0.000 0.199 24 D C 1.927 178.260 176.300 0.055 0.000 0.984 24 D CA 1.029 55.072 54.000 0.071 0.000 0.834 24 D CB -0.028 40.843 40.800 0.118 0.000 0.955 24 D HN 0.151 nan 8.370 nan 0.000 0.465 25 L N 0.013 121.272 121.223 0.060 0.000 2.109 25 L HA -0.032 4.308 4.340 0.000 0.000 0.207 25 L C 2.570 179.457 176.870 0.028 0.000 1.086 25 L CA 0.589 55.453 54.840 0.040 0.000 0.760 25 L CB -0.254 41.831 42.059 0.042 0.000 0.910 25 L HN -0.040 nan 8.230 nan 0.000 0.437 26 M N -0.764 118.854 119.600 0.029 0.000 2.374 26 M HA -0.154 4.326 4.480 0.000 0.000 0.264 26 M C 1.927 178.236 176.300 0.015 0.000 1.067 26 M CA 1.422 56.734 55.300 0.019 0.000 1.103 26 M CB -0.170 32.440 32.600 0.018 0.000 1.402 26 M HN 0.246 nan 8.290 nan 0.000 0.444 27 E N 0.339 120.550 120.200 0.019 0.000 2.112 27 E HA -0.126 4.224 4.350 0.000 0.000 0.190 27 E C 1.580 178.187 176.600 0.012 0.000 0.979 27 E CA 0.844 57.252 56.400 0.015 0.000 0.814 27 E CB 0.089 29.800 29.700 0.018 0.000 0.762 27 E HN 0.463 nan 8.360 nan 0.000 0.460 28 K N 0.397 120.805 120.400 0.014 0.000 2.459 28 K HA 0.025 4.345 4.320 0.000 0.000 0.193 28 K C 1.719 178.323 176.600 0.007 0.000 1.030 28 K CA 0.138 56.431 56.287 0.010 0.000 1.026 28 K CB 0.526 33.033 32.500 0.012 0.000 0.809 28 K HN -0.035 nan 8.250 nan 0.000 0.504 29 V N 1.156 121.074 119.914 0.008 0.000 2.575 29 V HA -0.105 4.015 4.120 0.000 0.000 0.242 29 V C 1.673 177.768 176.094 0.001 0.000 1.045 29 V CA 1.406 63.709 62.300 0.005 0.000 1.065 29 V CB 0.033 31.860 31.823 0.008 0.000 0.717 29 V HN 0.188 nan 8.190 nan 0.000 0.467 30 K N 0.544 120.945 120.400 0.002 0.000 2.305 30 K HA -0.037 4.283 4.320 0.000 0.000 0.199 30 K C 2.264 178.862 176.600 -0.004 0.000 1.047 30 K CA 1.205 57.492 56.287 -0.001 0.000 0.976 30 K CB -0.085 32.416 32.500 0.001 0.000 0.765 30 K HN 0.602 nan 8.250 nan 0.000 0.474 31 S N 1.838 117.536 115.700 -0.003 0.000 2.355 31 S HA -0.059 4.411 4.470 0.000 0.000 0.222 31 S C -0.667 173.925 174.600 -0.014 0.000 1.031 31 S CA 0.738 58.934 58.200 -0.007 0.000 0.993 31 S CB -1.400 61.798 63.200 -0.004 0.000 0.859 31 S HN 0.122 nan 8.310 nan 0.000 0.453 32 P HA 0.011 nan 4.420 nan 0.000 0.229 32 P C 0.854 178.139 177.300 -0.026 0.000 1.160 32 P CA 0.903 63.989 63.100 -0.023 0.000 0.777 32 P CB -0.144 31.546 31.700 -0.017 0.000 0.814 33 E N -0.099 120.090 120.200 -0.019 0.000 2.338 33 E HA -0.074 4.276 4.350 0.000 0.000 0.197 33 E C 0.960 177.549 176.600 -0.018 0.000 1.007 33 E CA 0.817 57.206 56.400 -0.018 0.000 0.849 33 E CB -0.181 29.511 29.700 -0.012 0.000 0.774 33 E HN 0.338 nan 8.360 nan 0.000 0.506 34 L N -2.676 118.536 121.223 -0.018 0.000 3.521 34 L HA 0.294 4.634 4.340 0.000 0.000 0.323 34 L C 0.116 176.973 176.870 -0.022 0.000 1.268 34 L CA -0.264 54.566 54.840 -0.016 0.000 1.064 34 L CB -0.205 41.849 42.059 -0.010 0.000 1.455 34 L HN -0.215 nan 8.230 nan 0.000 0.622 35 Q N 1.389 121.169 119.800 -0.032 0.000 2.299 35 Q HA 0.663 5.003 4.340 0.000 0.000 0.246 35 Q C 0.484 176.443 176.000 -0.067 0.000 0.935 35 Q CA 0.233 56.010 55.803 -0.044 0.000 0.887 35 Q CB 1.759 30.470 28.738 -0.046 0.000 1.223 35 Q HN 0.448 nan 8.270 nan 0.000 0.439 36 A N 3.648 126.426 122.820 -0.071 0.000 3.019 36 A HA 0.057 4.377 4.320 0.000 0.000 0.262 36 A C 0.710 178.186 177.584 -0.179 0.000 1.509 36 A CA -0.017 51.963 52.037 -0.095 0.000 1.159 36 A CB -0.337 18.629 19.000 -0.057 0.000 1.042 36 A HN 0.961 nan 8.150 nan 0.000 0.641 37 E N -0.024 120.029 120.200 -0.245 0.000 2.121 37 E HA 0.187 4.537 4.350 0.000 0.000 0.194 37 E C 1.998 178.070 176.600 -0.879 0.000 0.940 37 E CA 0.731 56.877 56.400 -0.424 0.000 0.884 37 E CB 0.028 29.603 29.700 -0.209 0.000 0.874 37 E HN 0.470 nan 8.360 nan 0.000 0.471 38 A N 1.658 124.200 122.820 -0.464 0.000 1.854 38 A HA -0.104 4.216 4.320 0.000 0.000 0.214 38 A C 2.026 179.479 177.584 -0.219 0.000 1.192 38 A CA 1.474 53.318 52.037 -0.323 0.000 0.611 38 A CB -0.431 18.513 19.000 -0.093 0.000 0.832 38 A HN 0.143 nan 8.150 nan 0.000 0.442 39 K N 0.789 121.115 120.400 -0.124 0.000 2.211 39 K HA -0.150 4.170 4.320 0.000 0.000 0.204 39 K C 2.270 178.900 176.600 0.050 0.000 1.047 39 K CA 1.608 57.908 56.287 0.022 0.000 0.935 39 K CB -0.237 32.276 32.500 0.021 0.000 0.728 39 K HN 0.675 nan 8.250 nan 0.000 0.452 40 S N 0.208 115.840 115.700 -0.114 0.000 2.387 40 S HA -0.134 4.336 4.470 0.000 0.000 0.226 40 S C 1.945 176.597 174.600 0.086 0.000 1.026 40 S CA 0.568 58.734 58.200 -0.057 0.000 0.972 40 S CB -0.660 62.463 63.200 -0.128 0.000 0.814 40 S HN 0.388 nan 8.310 nan 0.000 0.477 41 Y N 0.026 120.384 120.300 0.097 0.000 2.352 41 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 41 Y C 2.189 178.189 175.900 0.166 0.000 1.136 41 Y CA 0.756 58.915 58.100 0.098 0.000 1.227 41 Y CB -0.340 38.167 38.460 0.079 0.000 0.991 41 Y HN 0.328 nan 8.280 nan 0.000 0.545 42 F N 1.263 121.289 119.950 0.126 0.000 2.163 42 F HA -0.172 4.355 4.527 0.000 0.000 0.297 42 F C 2.006 177.836 175.800 0.050 0.000 1.094 42 F CA 1.143 59.185 58.000 0.071 0.000 1.290 42 F CB 0.102 39.123 39.000 0.035 0.000 1.017 42 F HN 0.030 nan 8.300 nan 0.000 0.483 43 E N 0.366 120.590 120.200 0.041 0.000 2.072 43 E HA -0.208 4.142 4.350 0.000 0.000 0.191 43 E C 1.925 178.501 176.600 -0.040 0.000 0.985 43 E CA 1.190 57.542 56.400 -0.081 0.000 0.801 43 E CB -0.080 29.607 29.700 -0.022 0.000 0.750 43 E HN 0.435 nan 8.360 nan 0.000 0.452 44 K N 0.722 121.150 120.400 0.047 0.000 2.217 44 K HA -0.044 4.276 4.320 0.000 0.000 0.202 44 K C 2.040 178.663 176.600 0.038 0.000 1.051 44 K CA 1.219 57.538 56.287 0.053 0.000 0.952 44 K CB 0.040 32.605 32.500 0.108 0.000 0.736 44 K HN 0.038 nan 8.250 nan 0.000 0.453 45 S N 0.413 116.147 115.700 0.057 0.000 2.701 45 S HA 0.090 4.560 4.470 0.000 0.000 0.220 45 S C 1.148 175.734 174.600 -0.022 0.000 0.954 45 S CA 0.323 58.554 58.200 0.051 0.000 0.936 45 S CB 0.086 63.372 63.200 0.142 0.000 0.777 45 S HN 0.195 nan 8.310 nan 0.000 0.518 46 K N 0.416 120.771 120.400 -0.075 0.000 2.504 46 K HA 0.215 4.536 4.320 0.000 0.000 0.203 46 K C 1.069 177.629 176.600 -0.067 0.000 1.350 46 K CA 0.157 56.377 56.287 -0.112 0.000 0.953 46 K CB 0.322 32.691 32.500 -0.218 0.000 1.243 46 K HN 0.303 nan 8.250 nan 0.000 0.534 47 E N 1.204 121.375 120.200 -0.048 0.000 2.494 47 E HA -0.047 4.303 4.350 0.000 0.000 0.193 47 E C 0.932 177.523 176.600 -0.015 0.000 1.074 47 E CA 0.538 56.920 56.400 -0.029 0.000 0.867 47 E CB 0.307 29.995 29.700 -0.019 0.000 0.924 47 E HN 0.267 nan 8.360 nan 0.000 0.502 48 Q N -0.594 119.198 119.800 -0.013 0.000 2.245 48 Q HA 0.175 4.515 4.340 0.000 0.000 0.250 48 Q C 1.810 177.806 176.000 -0.006 0.000 0.830 48 Q CA -0.100 55.701 55.803 -0.004 0.000 0.950 48 Q CB 0.631 29.371 28.738 0.004 0.000 1.124 48 Q HN 0.211 nan 8.270 nan 0.000 0.502 49 L N 0.161 121.377 121.223 -0.012 0.000 2.168 49 L HA -0.008 4.332 4.340 0.000 0.000 0.203 49 L C 1.858 178.719 176.870 -0.014 0.000 1.078 49 L CA 1.201 56.035 54.840 -0.011 0.000 0.780 49 L CB 0.101 42.150 42.059 -0.016 0.000 0.939 49 L HN 0.112 nan 8.230 nan 0.000 0.451 50 T N 0.424 114.964 114.554 -0.022 0.000 2.777 50 T HA -0.040 4.311 4.350 0.000 0.000 0.266 50 T C -0.799 173.891 174.700 -0.016 0.000 1.040 50 T CA 1.221 63.308 62.100 -0.022 0.000 1.141 50 T CB -0.949 67.901 68.868 -0.030 0.000 0.868 50 T HN 0.271 nan 8.240 nan 0.000 0.444 51 P HA 0.023 nan 4.420 nan 0.000 0.221 51 P C 1.624 178.918 177.300 -0.009 0.000 1.150 51 P CA 0.620 63.712 63.100 -0.013 0.000 0.800 51 P CB -0.290 31.403 31.700 -0.012 0.000 0.787 52 L N -3.341 117.879 121.223 -0.005 0.000 2.093 52 L HA -0.046 4.294 4.340 0.000 0.000 0.208 52 L C 2.060 178.930 176.870 0.000 0.000 1.085 52 L CA 1.931 56.771 54.840 -0.000 0.000 0.755 52 L CB -1.625 40.436 42.059 0.004 0.000 0.904 52 L HN -0.121 nan 8.230 nan 0.000 0.435 53 I N -0.565 120.004 120.570 -0.002 0.000 2.406 53 I HA -0.093 4.078 4.170 0.000 0.000 0.249 53 I C 2.174 178.287 176.117 -0.006 0.000 1.122 53 I CA 0.772 62.071 61.300 -0.001 0.000 1.431 53 I CB -0.240 37.759 38.000 -0.002 0.000 1.087 53 I HN 0.168 nan 8.210 nan 0.000 0.424 54 K N 1.080 121.473 120.400 -0.012 0.000 2.365 54 K HA -0.099 4.221 4.320 0.000 0.000 0.199 54 K C 1.898 178.484 176.600 -0.023 0.000 1.045 54 K CA 0.820 57.096 56.287 -0.018 0.000 0.962 54 K CB -0.185 32.303 32.500 -0.019 0.000 0.759 54 K HN 0.111 nan 8.250 nan 0.000 0.469 55 K N 0.008 120.397 120.400 -0.020 0.000 2.283 55 K HA 0.000 4.320 4.320 0.000 0.000 0.202 55 K C 1.662 178.240 176.600 -0.036 0.000 1.048 55 K CA 0.863 57.134 56.287 -0.027 0.000 0.948 55 K CB 0.003 32.494 32.500 -0.016 0.000 0.742 55 K HN 0.122 nan 8.250 nan 0.000 0.458 56 A N 0.661 123.467 122.820 -0.023 0.000 2.070 56 A HA -0.076 4.244 4.320 0.000 0.000 0.220 56 A C 2.156 179.710 177.584 -0.050 0.000 1.159 56 A CA 1.666 53.691 52.037 -0.021 0.000 0.656 56 A CB -0.854 18.147 19.000 0.002 0.000 0.800 56 A HN 0.514 nan 8.150 nan 0.000 0.453 57 G N -1.357 107.411 108.800 -0.053 0.000 2.418 57 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 57 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 57 G C 1.626 176.462 174.900 -0.107 0.000 1.158 57 G CA 1.645 46.705 45.100 -0.066 0.000 0.771 57 G HN 0.493 nan 8.290 nan 0.000 0.545 58 T N -0.519 113.965 114.554 -0.117 0.000 3.088 58 T HA 0.137 4.487 4.350 0.000 0.000 0.259 58 T C 1.967 176.499 174.700 -0.280 0.000 1.122 58 T CA 1.256 63.260 62.100 -0.160 0.000 1.095 58 T CB -0.003 68.797 68.868 -0.114 0.000 0.930 58 T HN 0.486 nan 8.240 nan 0.000 0.508 59 E N 0.419 120.457 120.200 -0.269 0.000 2.033 59 E HA 0.138 4.488 4.350 0.000 0.000 0.194 59 E C 2.148 178.394 176.600 -0.591 0.000 0.960 59 E CA 0.456 56.601 56.400 -0.425 0.000 0.842 59 E CB -0.173 29.461 29.700 -0.109 0.000 0.816 59 E HN 0.307 nan 8.360 nan 0.000 0.468 60 L N 1.168 122.295 121.223 -0.160 0.000 1.944 60 L HA -0.242 4.098 4.340 0.000 0.000 0.218 60 L C 2.610 179.430 176.870 -0.082 0.000 1.075 60 L CA 1.143 55.987 54.840 0.006 0.000 0.767 60 L CB -0.754 41.335 42.059 0.050 0.000 0.890 60 L HN 0.075 nan 8.230 nan 0.000 0.434 61 V N 0.180 120.028 119.914 -0.111 0.000 2.317 61 V HA -0.339 3.781 4.120 0.000 0.000 0.251 61 V C 2.214 178.202 176.094 -0.177 0.000 1.065 61 V CA 2.275 64.507 62.300 -0.113 0.000 1.049 61 V CB -0.921 30.842 31.823 -0.100 0.000 0.651 61 V HN 0.495 nan 8.190 nan 0.000 0.450 62 N N -0.109 118.429 118.700 -0.269 0.000 2.166 62 N HA -0.101 4.639 4.740 0.000 0.000 0.186 62 N C 1.668 177.067 175.510 -0.184 0.000 1.019 62 N CA 1.554 54.444 53.050 -0.266 0.000 0.856 62 N CB -0.504 37.796 38.487 -0.311 0.000 0.993 62 N HN 0.580 nan 8.380 nan 0.000 0.426 63 F N 0.087 119.912 119.950 -0.208 0.000 2.146 63 F HA -0.070 4.457 4.527 0.000 0.000 0.298 63 F C 1.785 176.972 175.800 -1.022 0.000 1.096 63 F CA 0.040 57.692 58.000 -0.580 0.000 1.275 63 F CB -0.171 38.541 39.000 -0.479 0.000 1.008 63 F HN -0.025 nan 8.300 nan 0.000 0.480 64 L N -0.178 120.857 121.223 -0.312 0.000 2.079 64 L HA -0.249 4.091 4.340 0.000 0.000 0.210 64 L C 2.628 179.426 176.870 -0.119 0.000 1.081 64 L CA 1.587 56.349 54.840 -0.131 0.000 0.752 64 L CB -1.226 40.838 42.059 0.008 0.000 0.896 64 L HN 0.082 nan 8.230 nan 0.000 0.433 65 S N -1.461 114.126 115.700 -0.190 0.000 2.353 65 S HA -0.234 4.237 4.470 0.000 0.000 0.222 65 S C 2.132 176.608 174.600 -0.206 0.000 1.035 65 S CA 1.298 59.362 58.200 -0.227 0.000 1.025 65 S CB -0.376 62.601 63.200 -0.372 0.000 0.902 65 S HN 0.476 nan 8.310 nan 0.000 0.440 66 Y N 0.356 120.586 120.300 -0.117 0.000 2.293 66 Y HA 0.000 4.551 4.550 0.000 0.000 0.291 66 Y C 2.041 178.022 175.900 0.136 0.000 1.137 66 Y CA 1.334 59.421 58.100 -0.022 0.000 1.202 66 Y CB -0.375 38.067 38.460 -0.030 0.000 0.990 66 Y HN 0.338 nan 8.280 nan 0.000 0.537 67 F N -1.706 118.362 119.950 0.197 0.000 2.186 67 F HA -0.201 4.326 4.527 0.000 0.000 0.299 67 F C 2.101 177.946 175.800 0.075 0.000 1.090 67 F CA 0.369 58.440 58.000 0.118 0.000 1.307 67 F CB -0.392 38.667 39.000 0.098 0.000 1.019 67 F HN -0.146 nan 8.300 nan 0.000 0.489 68 V N 0.066 120.117 119.914 0.230 0.000 2.453 68 V HA -0.205 3.915 4.120 0.000 0.000 0.247 68 V C 1.945 178.095 176.094 0.093 0.000 1.048 68 V CA 1.605 63.980 62.300 0.125 0.000 1.049 68 V CB -0.535 31.328 31.823 0.066 0.000 0.672 68 V HN 0.297 nan 8.190 nan 0.000 0.457 69 E N 0.232 120.484 120.200 0.087 0.000 2.051 69 E HA -0.202 4.148 4.350 0.000 0.000 0.192 69 E C 1.828 178.487 176.600 0.099 0.000 0.991 69 E CA 1.155 57.599 56.400 0.073 0.000 0.799 69 E CB -0.156 29.585 29.700 0.068 0.000 0.748 69 E HN 0.357 nan 8.360 nan 0.000 0.449 70 L N -0.296 121.013 121.223 0.143 0.000 2.599 70 L HA 0.066 4.406 4.340 0.000 0.000 0.230 70 L C 1.834 178.759 176.870 0.091 0.000 1.141 70 L CA 0.856 55.769 54.840 0.121 0.000 0.877 70 L CB 0.146 42.295 42.059 0.149 0.000 1.009 70 L HN 0.108 nan 8.230 nan 0.000 0.447 71 G N -2.661 106.194 108.800 0.091 0.000 2.848 71 G HA2 0.021 3.981 3.960 0.000 0.000 0.213 71 G HA3 0.021 3.981 3.960 0.000 0.000 0.213 71 G C 1.291 176.219 174.900 0.048 0.000 1.101 71 G CA 0.540 45.679 45.100 0.065 0.000 0.778 71 G HN 0.284 nan 8.290 nan 0.000 0.536 72 T N 0.248 114.831 114.554 0.048 0.000 3.056 72 T HA 0.051 4.401 4.350 0.000 0.000 0.241 72 T C 2.291 177.009 174.700 0.029 0.000 1.006 72 T CA 0.389 62.509 62.100 0.034 0.000 1.115 72 T CB 0.065 68.951 68.868 0.030 0.000 0.939 72 T HN 0.135 nan 8.240 nan 0.000 0.462 73 Q N 0.883 120.704 119.800 0.034 0.000 2.096 73 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 73 Q C -0.560 175.456 176.000 0.027 0.000 0.982 73 Q CA 1.578 57.399 55.803 0.029 0.000 0.850 73 Q CB -1.107 27.652 28.738 0.035 0.000 0.901 73 Q HN 0.418 nan 8.270 nan 0.000 0.422 74 P HA -0.108 nan 4.420 nan 0.000 0.218 74 P C 0.750 178.061 177.300 0.018 0.000 1.149 74 P CA 1.596 64.710 63.100 0.024 0.000 0.817 74 P CB -0.014 31.701 31.700 0.025 0.000 0.785 75 A N -1.241 121.590 122.820 0.018 0.000 1.968 75 A HA -0.026 4.294 4.320 0.000 0.000 0.217 75 A C 1.419 179.010 177.584 0.013 0.000 1.169 75 A CA 1.300 53.346 52.037 0.015 0.000 0.638 75 A CB -1.452 17.557 19.000 0.015 0.000 0.812 75 A HN 0.162 nan 8.150 nan 0.000 0.446 76 T N 0.000 114.562 114.554 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 68.875 68.868 0.012 0.000 0.612 76 T HN 0.000 nan 8.240 nan 0.000 0.658