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_B 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 -0.003 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 0.145 nan 4.420 nan 0.000 0.535 5 P C 0.559 177.856 177.300 -0.004 0.000 0.940 5 P CA 0.168 63.265 63.100 -0.004 0.000 2.505 5 P CB 0.091 31.790 31.700 -0.002 0.000 1.143 6 C N 2.424 121.725 119.300 0.001 0.000 2.329 6 C HA 0.662 5.122 4.460 0.000 0.000 0.399 6 C C 0.516 175.510 174.990 0.007 0.000 1.323 6 C CA 0.066 59.087 59.018 0.005 0.000 1.721 6 C CB -2.370 25.376 27.740 0.011 0.000 2.124 6 C HN 0.197 nan 8.230 nan 0.000 0.585 10 L N 2.052 123.154 121.223 -0.202 0.000 2.083 10 L HA 0.019 4.359 4.340 0.000 0.000 0.209 10 L C 2.443 178.894 176.870 -0.698 0.000 1.083 10 L CA 1.642 56.239 54.840 -0.405 0.000 0.752 10 L CB -0.693 41.211 42.059 -0.258 0.000 0.899 10 L HN 0.288 nan 8.230 nan 0.000 0.433 11 V N -0.256 119.467 119.914 -0.317 0.000 2.427 11 V HA -0.230 3.890 4.120 0.000 0.000 0.248 11 V C 2.669 178.689 176.094 -0.123 0.000 1.051 11 V CA 1.872 64.091 62.300 -0.135 0.000 1.048 11 V CB -0.649 31.187 31.823 0.023 0.000 0.666 11 V HN 0.613 nan 8.190 nan 0.000 0.456 12 S N -0.094 115.527 115.700 -0.132 0.000 2.423 12 S HA -0.258 4.212 4.470 0.000 0.000 0.231 12 S C 1.867 176.402 174.600 -0.109 0.000 1.014 12 S CA 1.372 59.521 58.200 -0.086 0.000 0.965 12 S CB -0.421 62.736 63.200 -0.072 0.000 0.785 12 S HN 0.697 nan 8.310 nan 0.000 0.495 13 Q N 0.087 119.756 119.800 -0.217 0.000 2.123 13 Q HA 0.073 4.414 4.340 0.000 0.000 0.199 13 Q C 0.260 176.204 176.000 -0.093 0.000 0.966 13 Q CA 0.753 56.437 55.803 -0.199 0.000 0.845 13 Q CB -0.195 28.368 28.738 -0.291 0.000 0.907 13 Q HN 0.699 nan 8.270 nan 0.000 0.439 17 T N 1.256 115.743 114.554 -0.111 0.000 2.788 17 T HA -0.100 4.250 4.350 0.000 0.000 0.268 17 T C 1.841 176.251 174.700 -0.484 0.000 1.044 17 T CA 1.699 63.625 62.100 -0.289 0.000 1.139 17 T CB -0.090 68.691 68.868 -0.145 0.000 0.867 17 T HN 0.029 nan 8.240 nan 0.000 0.454 18 V N 1.570 121.408 119.914 -0.126 0.000 2.358 18 V HA -0.159 3.961 4.120 0.000 0.000 0.246 18 V C 2.764 178.868 176.094 0.017 0.000 1.047 18 V CA 1.900 64.236 62.300 0.060 0.000 1.035 18 V CB -1.048 30.849 31.823 0.123 0.000 0.658 18 V HN 0.524 nan 8.190 nan 0.000 0.452 19 T N -0.474 114.061 114.554 -0.032 0.000 2.788 19 T HA -0.174 4.176 4.350 0.000 0.000 0.268 19 T C 1.605 176.279 174.700 -0.043 0.000 1.044 19 T CA 1.515 63.604 62.100 -0.019 0.000 1.139 19 T CB -0.328 68.526 68.868 -0.023 0.000 0.867 19 T HN 0.483 nan 8.240 nan 0.000 0.454 20 D N 0.357 120.675 120.400 -0.136 0.000 2.144 20 D HA -0.044 4.596 4.640 0.000 0.000 0.200 20 D C 1.825 178.084 176.300 -0.069 0.000 0.978 20 D CA 1.057 54.969 54.000 -0.147 0.000 0.833 20 D CB -0.316 40.334 40.800 -0.249 0.000 0.961 20 D HN 0.540 nan 8.370 nan 0.000 0.470 21 Y N 1.041 121.350 120.300 0.014 0.000 2.200 21 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 21 Y C 2.742 178.646 175.900 0.008 0.000 1.137 21 Y CA 0.720 58.827 58.100 0.011 0.000 1.163 21 Y CB -0.309 38.158 38.460 0.011 0.000 0.988 21 Y HN 0.004 nan 8.280 nan 0.000 0.518 22 G N 0.153 109.047 108.800 0.157 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 1.530 176.466 174.900 0.060 0.000 1.135 22 G CA 0.724 45.878 45.100 0.090 0.000 0.767 22 G HN 0.314 nan 8.290 nan 0.000 0.550 23 K N 0.301 120.729 120.400 0.046 0.000 2.103 23 K HA -0.019 4.301 4.320 0.000 0.000 0.204 23 K C 2.013 178.635 176.600 0.038 0.000 1.052 23 K CA 1.107 57.411 56.287 0.028 0.000 0.945 23 K CB -0.027 32.478 32.500 0.009 0.000 0.722 23 K HN 0.133 nan 8.250 nan 0.000 0.443 24 D N 1.160 121.597 120.400 0.061 0.000 2.144 24 D HA -0.124 4.516 4.640 0.000 0.000 0.199 24 D C 1.928 178.260 176.300 0.054 0.000 0.984 24 D CA 1.025 55.064 54.000 0.066 0.000 0.834 24 D CB -0.029 40.838 40.800 0.111 0.000 0.955 24 D HN 0.152 nan 8.370 nan 0.000 0.465 25 L N 0.007 121.266 121.223 0.060 0.000 2.109 25 L HA -0.031 4.309 4.340 0.000 0.000 0.207 25 L C 2.568 179.455 176.870 0.028 0.000 1.086 25 L CA 0.591 55.455 54.840 0.041 0.000 0.760 25 L CB -0.256 41.828 42.059 0.043 0.000 0.910 25 L HN -0.041 nan 8.230 nan 0.000 0.437 26 M N -0.758 118.860 119.600 0.029 0.000 2.374 26 M HA -0.153 4.327 4.480 0.000 0.000 0.264 26 M C 1.931 178.239 176.300 0.015 0.000 1.067 26 M CA 1.421 56.732 55.300 0.019 0.000 1.103 26 M CB -0.171 32.439 32.600 0.017 0.000 1.402 26 M HN 0.246 nan 8.290 nan 0.000 0.444 27 E N 0.347 120.558 120.200 0.018 0.000 2.112 27 E HA -0.127 4.223 4.350 0.000 0.000 0.190 27 E C 1.597 178.203 176.600 0.011 0.000 0.979 27 E CA 0.852 57.260 56.400 0.014 0.000 0.814 27 E CB 0.085 29.795 29.700 0.017 0.000 0.762 27 E HN 0.464 nan 8.360 nan 0.000 0.460 28 K N 0.403 120.811 120.400 0.014 0.000 2.486 28 K HA 0.021 4.341 4.320 0.000 0.000 0.194 28 K C 1.741 178.345 176.600 0.007 0.000 1.033 28 K CA 0.153 56.446 56.287 0.010 0.000 1.004 28 K CB 0.503 33.011 32.500 0.013 0.000 0.798 28 K HN -0.034 nan 8.250 nan 0.000 0.495 29 V N 1.181 121.099 119.914 0.008 0.000 2.500 29 V HA -0.108 4.012 4.120 0.000 0.000 0.243 29 V C 1.672 177.767 176.094 0.000 0.000 1.039 29 V CA 1.424 63.727 62.300 0.004 0.000 1.053 29 V CB 0.023 31.851 31.823 0.007 0.000 0.695 29 V HN 0.190 nan 8.190 nan 0.000 0.463 30 K N 0.522 120.923 120.400 0.001 0.000 2.365 30 K HA -0.033 4.287 4.320 0.000 0.000 0.197 30 K C 2.262 178.859 176.600 -0.005 0.000 1.042 30 K CA 1.187 57.473 56.287 -0.002 0.000 0.987 30 K CB -0.076 32.424 32.500 0.000 0.000 0.779 30 K HN 0.601 nan 8.250 nan 0.000 0.484 31 S N 1.813 117.511 115.700 -0.004 0.000 2.355 31 S HA -0.053 4.417 4.470 0.000 0.000 0.222 31 S C -0.654 173.937 174.600 -0.015 0.000 1.031 31 S CA 0.706 58.901 58.200 -0.007 0.000 0.993 31 S CB -1.353 61.845 63.200 -0.004 0.000 0.859 31 S HN 0.118 nan 8.310 nan 0.000 0.453 32 P HA 0.019 nan 4.420 nan 0.000 0.229 32 P C 0.858 178.142 177.300 -0.028 0.000 1.160 32 P CA 0.891 63.977 63.100 -0.024 0.000 0.777 32 P CB -0.142 31.547 31.700 -0.018 0.000 0.814 33 E N -0.081 120.107 120.200 -0.020 0.000 2.338 33 E HA -0.075 4.275 4.350 0.000 0.000 0.197 33 E C 0.947 177.536 176.600 -0.020 0.000 1.007 33 E CA 0.821 57.209 56.400 -0.020 0.000 0.849 33 E CB -0.184 29.508 29.700 -0.014 0.000 0.774 33 E HN 0.338 nan 8.360 nan 0.000 0.506 34 L N -2.671 118.540 121.223 -0.020 0.000 3.521 34 L HA 0.294 4.634 4.340 0.000 0.000 0.323 34 L C 0.109 176.965 176.870 -0.023 0.000 1.268 34 L CA -0.266 54.564 54.840 -0.017 0.000 1.064 34 L CB -0.210 41.843 42.059 -0.010 0.000 1.455 34 L HN -0.215 nan 8.230 nan 0.000 0.622 35 Q N 1.409 121.188 119.800 -0.034 0.000 2.299 35 Q HA 0.666 5.006 4.340 0.000 0.000 0.246 35 Q C 0.451 176.410 176.000 -0.068 0.000 0.935 35 Q CA 0.221 55.998 55.803 -0.045 0.000 0.887 35 Q CB 1.752 30.462 28.738 -0.046 0.000 1.223 35 Q HN 0.450 nan 8.270 nan 0.000 0.439 36 A N 3.676 126.453 122.820 -0.071 0.000 3.019 36 A HA 0.064 4.384 4.320 0.000 0.000 0.262 36 A C 0.658 178.137 177.584 -0.176 0.000 1.509 36 A CA -0.031 51.950 52.037 -0.094 0.000 1.159 36 A CB -0.337 18.630 19.000 -0.056 0.000 1.042 36 A HN 0.962 nan 8.150 nan 0.000 0.641 37 E N -0.014 120.038 120.200 -0.246 0.000 2.182 37 E HA 0.202 4.552 4.350 0.000 0.000 0.195 37 E C 1.979 178.044 176.600 -0.890 0.000 0.933 37 E CA 0.726 56.869 56.400 -0.428 0.000 0.940 37 E CB 0.043 29.615 29.700 -0.214 0.000 0.945 37 E HN 0.469 nan 8.360 nan 0.000 0.477 38 A N 1.681 124.217 122.820 -0.474 0.000 1.854 38 A HA -0.101 4.219 4.320 0.000 0.000 0.214 38 A C 2.022 179.472 177.584 -0.224 0.000 1.192 38 A CA 1.472 53.309 52.037 -0.333 0.000 0.611 38 A CB -0.430 18.511 19.000 -0.099 0.000 0.832 38 A HN 0.141 nan 8.150 nan 0.000 0.442 39 K N 0.807 121.130 120.400 -0.128 0.000 2.211 39 K HA -0.146 4.175 4.320 0.000 0.000 0.204 39 K C 2.262 178.893 176.600 0.052 0.000 1.047 39 K CA 1.587 57.886 56.287 0.020 0.000 0.935 39 K CB -0.231 32.281 32.500 0.020 0.000 0.728 39 K HN 0.676 nan 8.250 nan 0.000 0.452 40 S N 0.219 115.852 115.700 -0.113 0.000 2.387 40 S HA -0.135 4.335 4.470 0.000 0.000 0.226 40 S C 1.948 176.599 174.600 0.086 0.000 1.026 40 S CA 0.581 58.747 58.200 -0.056 0.000 0.972 40 S CB -0.670 62.452 63.200 -0.131 0.000 0.814 40 S HN 0.386 nan 8.310 nan 0.000 0.477 41 Y N 0.055 120.414 120.300 0.097 0.000 2.352 41 Y HA 0.010 4.560 4.550 0.000 0.000 0.292 41 Y C 2.201 178.200 175.900 0.165 0.000 1.136 41 Y CA 0.749 58.908 58.100 0.098 0.000 1.227 41 Y CB -0.351 38.157 38.460 0.079 0.000 0.991 41 Y HN 0.318 nan 8.280 nan 0.000 0.545 42 F N 1.303 121.329 119.950 0.127 0.000 2.163 42 F HA -0.185 4.342 4.527 0.000 0.000 0.297 42 F C 2.020 177.850 175.800 0.051 0.000 1.094 42 F CA 1.217 59.260 58.000 0.071 0.000 1.290 42 F CB 0.091 39.111 39.000 0.035 0.000 1.017 42 F HN 0.037 nan 8.300 nan 0.000 0.483 43 E N 0.328 120.556 120.200 0.047 0.000 2.072 43 E HA -0.208 4.143 4.350 0.000 0.000 0.191 43 E C 1.928 178.505 176.600 -0.037 0.000 0.985 43 E CA 1.185 57.539 56.400 -0.075 0.000 0.801 43 E CB -0.090 29.599 29.700 -0.018 0.000 0.750 43 E HN 0.436 nan 8.360 nan 0.000 0.452 44 K N 0.725 121.154 120.400 0.047 0.000 2.217 44 K HA -0.038 4.283 4.320 0.000 0.000 0.202 44 K C 1.948 178.570 176.600 0.037 0.000 1.051 44 K CA 1.179 57.498 56.287 0.053 0.000 0.952 44 K CB 0.061 32.625 32.500 0.106 0.000 0.736 44 K HN 0.037 nan 8.250 nan 0.000 0.453 45 S N 0.357 116.089 115.700 0.053 0.000 2.754 45 S HA 0.130 4.600 4.470 0.000 0.000 0.223 45 S C 1.042 175.625 174.600 -0.027 0.000 0.951 45 S CA 0.144 58.371 58.200 0.045 0.000 0.954 45 S CB 0.118 63.395 63.200 0.129 0.000 0.780 45 S HN 0.185 nan 8.310 nan 0.000 0.509 46 K N 0.398 120.754 120.400 -0.074 0.000 2.550 46 K HA 0.208 4.528 4.320 0.000 0.000 0.205 46 K C 0.990 177.549 176.600 -0.067 0.000 1.429 46 K CA 0.135 56.355 56.287 -0.111 0.000 0.997 46 K CB 0.342 32.712 32.500 -0.216 0.000 1.328 46 K HN 0.290 nan 8.250 nan 0.000 0.546 47 E N 1.217 121.388 120.200 -0.048 0.000 2.494 47 E HA -0.038 4.312 4.350 0.000 0.000 0.193 47 E C 0.940 177.530 176.600 -0.016 0.000 1.074 47 E CA 0.529 56.911 56.400 -0.029 0.000 0.867 47 E CB 0.320 30.009 29.700 -0.018 0.000 0.924 47 E HN 0.262 nan 8.360 nan 0.000 0.502 48 Q N -0.573 119.219 119.800 -0.013 0.000 2.245 48 Q HA 0.174 4.514 4.340 0.000 0.000 0.250 48 Q C 1.823 177.819 176.000 -0.007 0.000 0.830 48 Q CA -0.097 55.703 55.803 -0.005 0.000 0.950 48 Q CB 0.625 29.365 28.738 0.003 0.000 1.124 48 Q HN 0.214 nan 8.270 nan 0.000 0.502 49 L N 0.174 121.389 121.223 -0.014 0.000 2.102 49 L HA -0.013 4.327 4.340 0.000 0.000 0.202 49 L C 1.870 178.731 176.870 -0.015 0.000 1.076 49 L CA 1.208 56.040 54.840 -0.012 0.000 0.761 49 L CB 0.086 42.134 42.059 -0.019 0.000 0.921 49 L HN 0.113 nan 8.230 nan 0.000 0.444 50 T N 0.431 114.971 114.554 -0.023 0.000 2.777 50 T HA -0.041 4.309 4.350 0.000 0.000 0.266 50 T C -0.791 173.899 174.700 -0.017 0.000 1.040 50 T CA 1.244 63.331 62.100 -0.022 0.000 1.141 50 T CB -0.946 67.904 68.868 -0.030 0.000 0.868 50 T HN 0.272 nan 8.240 nan 0.000 0.444 51 P HA 0.021 nan 4.420 nan 0.000 0.221 51 P C 1.622 178.916 177.300 -0.010 0.000 1.150 51 P CA 0.624 63.716 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 -3.345 117.875 121.223 -0.006 0.000 2.093 52 L HA -0.047 4.293 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 1.932 56.771 54.840 -0.001 0.000 0.755 52 L CB -1.623 40.438 42.059 0.003 0.000 0.904 52 L HN -0.121 nan 8.230 nan 0.000 0.435 53 I N -0.561 120.007 120.570 -0.003 0.000 2.406 53 I HA -0.093 4.077 4.170 0.000 0.000 0.249 53 I C 2.169 178.282 176.117 -0.007 0.000 1.122 53 I CA 0.775 62.074 61.300 -0.002 0.000 1.431 53 I CB -0.239 37.759 38.000 -0.003 0.000 1.087 53 I HN 0.167 nan 8.210 nan 0.000 0.424 54 K N 1.072 121.465 120.400 -0.012 0.000 2.365 54 K HA -0.098 4.222 4.320 0.000 0.000 0.199 54 K C 1.895 178.481 176.600 -0.023 0.000 1.045 54 K CA 0.810 57.086 56.287 -0.018 0.000 0.962 54 K CB -0.186 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 0.025 120.414 120.400 -0.020 0.000 2.283 55 K HA -0.000 4.320 4.320 0.000 0.000 0.202 55 K C 1.665 178.243 176.600 -0.037 0.000 1.048 55 K CA 0.866 57.137 56.287 -0.027 0.000 0.948 55 K CB 0.002 32.493 32.500 -0.016 0.000 0.742 55 K HN 0.122 nan 8.250 nan 0.000 0.458 56 A N 0.660 123.466 122.820 -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 1.664 53.689 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 -0.181 3.779 3.960 0.000 0.000 0.217 57 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 57 G C 1.624 176.460 174.900 -0.107 0.000 1.158 57 G CA 1.646 46.707 45.100 -0.066 0.000 0.771 57 G HN 0.494 nan 8.290 nan 0.000 0.545 58 T N -0.532 113.952 114.554 -0.117 0.000 3.081 58 T HA 0.140 4.490 4.350 0.000 0.000 0.255 58 T C 1.965 176.496 174.700 -0.281 0.000 1.113 58 T CA 1.241 63.245 62.100 -0.160 0.000 1.082 58 T CB -0.001 68.799 68.868 -0.114 0.000 0.939 58 T HN 0.484 nan 8.240 nan 0.000 0.506 59 E N 0.428 120.466 120.200 -0.269 0.000 2.033 59 E HA 0.137 4.487 4.350 0.000 0.000 0.194 59 E C 2.147 178.391 176.600 -0.594 0.000 0.960 59 E CA 0.464 56.608 56.400 -0.427 0.000 0.842 59 E CB -0.172 29.462 29.700 -0.109 0.000 0.816 59 E HN 0.308 nan 8.360 nan 0.000 0.468 60 L N 1.167 122.293 121.223 -0.162 0.000 1.944 60 L HA -0.241 4.099 4.340 0.000 0.000 0.218 60 L C 2.610 179.430 176.870 -0.083 0.000 1.075 60 L CA 1.139 55.982 54.840 0.005 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 0.173 120.020 119.914 -0.112 0.000 2.317 61 V HA -0.339 3.782 4.120 0.000 0.000 0.251 61 V C 2.203 178.192 176.094 -0.174 0.000 1.065 61 V CA 2.293 64.525 62.300 -0.113 0.000 1.049 61 V CB -0.928 30.835 31.823 -0.099 0.000 0.651 61 V HN 0.493 nan 8.190 nan 0.000 0.450 62 N N -0.109 118.431 118.700 -0.267 0.000 2.166 62 N HA -0.101 4.639 4.740 0.000 0.000 0.186 62 N C 1.658 177.063 175.510 -0.176 0.000 1.019 62 N CA 1.549 54.444 53.050 -0.259 0.000 0.856 62 N CB -0.491 37.809 38.487 -0.310 0.000 0.993 62 N HN 0.580 nan 8.380 nan 0.000 0.426 63 F N 0.035 119.859 119.950 -0.210 0.000 2.146 63 F HA -0.066 4.461 4.527 0.000 0.000 0.298 63 F C 1.769 176.952 175.800 -1.027 0.000 1.096 63 F CA 0.037 57.685 58.000 -0.587 0.000 1.275 63 F CB -0.174 38.533 39.000 -0.488 0.000 1.008 63 F HN -0.024 nan 8.300 nan 0.000 0.480 64 L N -0.170 120.863 121.223 -0.317 0.000 2.079 64 L HA -0.250 4.090 4.340 0.000 0.000 0.210 64 L C 2.627 179.426 176.870 -0.118 0.000 1.081 64 L CA 1.585 56.345 54.840 -0.134 0.000 0.752 64 L CB -1.225 40.838 42.059 0.007 0.000 0.896 64 L HN 0.083 nan 8.230 nan 0.000 0.433 65 S N -1.465 114.124 115.700 -0.184 0.000 2.353 65 S HA -0.234 4.236 4.470 0.000 0.000 0.222 65 S C 2.130 176.608 174.600 -0.205 0.000 1.035 65 S CA 1.299 59.366 58.200 -0.221 0.000 1.025 65 S CB -0.375 62.609 63.200 -0.360 0.000 0.902 65 S HN 0.475 nan 8.310 nan 0.000 0.440 66 Y N 0.371 120.602 120.300 -0.115 0.000 2.293 66 Y HA 0.006 4.556 4.550 0.000 0.000 0.291 66 Y C 2.036 178.020 175.900 0.140 0.000 1.137 66 Y CA 1.334 59.423 58.100 -0.018 0.000 1.202 66 Y CB -0.373 38.072 38.460 -0.025 0.000 0.990 66 Y HN 0.339 nan 8.280 nan 0.000 0.537 67 F N -1.718 118.350 119.950 0.196 0.000 2.186 67 F HA -0.202 4.325 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 0.375 58.446 58.000 0.117 0.000 1.307 67 F CB -0.393 38.666 39.000 0.098 0.000 1.019 67 F HN -0.146 nan 8.300 nan 0.000 0.489 68 V N 0.075 120.126 119.914 0.229 0.000 2.453 68 V HA -0.206 3.914 4.120 0.000 0.000 0.247 68 V C 1.949 178.098 176.094 0.091 0.000 1.048 68 V CA 1.612 63.986 62.300 0.124 0.000 1.049 68 V CB -0.540 31.322 31.823 0.065 0.000 0.672 68 V HN 0.296 nan 8.190 nan 0.000 0.457 69 E N 0.238 120.489 120.200 0.084 0.000 2.051 69 E HA -0.206 4.144 4.350 0.000 0.000 0.192 69 E C 1.838 178.496 176.600 0.097 0.000 0.991 69 E CA 1.172 57.614 56.400 0.069 0.000 0.799 69 E CB -0.164 29.572 29.700 0.060 0.000 0.748 69 E HN 0.356 nan 8.360 nan 0.000 0.449 70 L N -0.303 121.005 121.223 0.142 0.000 2.599 70 L HA 0.062 4.402 4.340 0.000 0.000 0.230 70 L C 1.840 178.764 176.870 0.091 0.000 1.141 70 L CA 0.878 55.791 54.840 0.121 0.000 0.877 70 L CB 0.132 42.281 42.059 0.150 0.000 1.009 70 L HN 0.108 nan 8.230 nan 0.000 0.447 71 G N -2.723 106.132 108.800 0.091 0.000 2.944 71 G HA2 0.034 3.995 3.960 0.000 0.000 0.220 71 G HA3 0.034 3.995 3.960 0.000 0.000 0.220 71 G C 1.258 176.187 174.900 0.048 0.000 1.100 71 G CA 0.529 45.668 45.100 0.065 0.000 0.780 71 G HN 0.285 nan 8.290 nan 0.000 0.539 72 T N 0.115 114.697 114.554 0.048 0.000 3.056 72 T HA 0.055 4.405 4.350 0.000 0.000 0.243 72 T C 2.271 176.988 174.700 0.029 0.000 0.995 72 T CA 0.313 62.434 62.100 0.034 0.000 1.091 72 T CB 0.095 68.980 68.868 0.029 0.000 0.990 72 T HN 0.128 nan 8.240 nan 0.000 0.464 73 Q N 0.907 120.727 119.800 0.033 0.000 2.096 73 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 73 Q C -0.582 175.434 176.000 0.026 0.000 0.982 73 Q CA 1.579 57.399 55.803 0.029 0.000 0.850 73 Q CB -1.098 27.660 28.738 0.034 0.000 0.901 73 Q HN 0.416 nan 8.270 nan 0.000 0.422 74 P HA -0.108 nan 4.420 nan 0.000 0.218 74 P C 0.751 178.062 177.300 0.018 0.000 1.149 74 P CA 1.591 64.706 63.100 0.024 0.000 0.817 74 P CB -0.013 31.702 31.700 0.025 0.000 0.785 75 A N -1.239 121.592 122.820 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 0.014 0.000 0.638 75 A CB -1.451 17.558 19.000 0.015 0.000 0.812 75 A HN 0.161 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