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 3c1c_1_B DATA FIRST_RESID 25 DATA SEQUENCE NIQGITKPAI RRLARRGGVK RISGLIYEET RGVLKVFLEN VIRDAVTYTE DATA SEQUENCE HAKRKTVTAM DVVYALKRQG RTLYGFGG 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 25 N HA 0.000 nan 4.740 nan 0.000 0.000 25 N C 0.000 175.520 175.510 0.016 0.000 0.000 25 N CA 0.000 53.057 53.050 0.012 0.000 0.000 25 N CB 0.000 38.494 38.487 0.012 0.000 0.000 26 I N 3.334 123.916 120.570 0.019 0.000 2.194 26 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 26 I C 1.920 178.052 176.117 0.025 0.000 1.093 26 I CA 1.941 63.256 61.300 0.025 0.000 1.355 26 I CB -0.142 37.874 38.000 0.026 0.000 1.046 26 I HN 0.178 nan 8.210 nan 0.000 0.413 27 Q N 0.404 120.217 119.800 0.020 0.000 2.364 27 Q HA -0.065 4.275 4.340 -0.000 0.000 0.209 27 Q C 2.197 178.205 176.000 0.014 0.000 0.977 27 Q CA 1.178 56.991 55.803 0.018 0.000 0.885 27 Q CB -0.828 27.916 28.738 0.011 0.000 0.941 27 Q HN 0.704 nan 8.270 nan 0.000 0.464 28 G N 0.624 109.433 108.800 0.014 0.000 2.470 28 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.220 28 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.220 28 G C 0.853 175.763 174.900 0.016 0.000 1.121 28 G CA -0.088 45.020 45.100 0.012 0.000 0.766 28 G HN 0.295 nan 8.290 nan 0.000 0.553 29 I N 3.173 123.757 120.570 0.024 0.000 2.293 29 I HA 0.088 4.258 4.170 -0.000 0.000 0.299 29 I C 1.120 177.257 176.117 0.034 0.000 1.153 29 I CA -0.442 60.877 61.300 0.031 0.000 1.302 29 I CB -0.081 37.942 38.000 0.038 0.000 1.460 29 I HN 0.058 nan 8.210 nan 0.000 0.552 30 T N 1.648 116.215 114.554 0.022 0.000 2.802 30 T HA 0.073 4.423 4.350 -0.000 0.000 0.305 30 T C 1.174 175.882 174.700 0.015 0.000 1.053 30 T CA -0.529 61.574 62.100 0.006 0.000 1.058 30 T CB 1.626 70.489 68.868 -0.008 0.000 0.988 30 T HN 0.624 nan 8.240 nan 0.000 0.539 31 K N 1.291 121.659 120.400 -0.053 0.000 2.009 31 K HA -0.059 4.260 4.320 -0.000 0.000 0.210 31 K C -0.809 175.788 176.600 -0.005 0.000 1.049 31 K CA 1.306 57.521 56.287 -0.119 0.000 0.929 31 K CB -1.315 30.948 32.500 -0.395 0.000 0.714 31 K HN 0.442 nan 8.250 nan 0.000 0.440 32 P HA -0.187 nan 4.420 nan 0.000 0.216 32 P C 0.875 178.195 177.300 0.034 0.000 1.150 32 P CA 2.001 65.104 63.100 0.006 0.000 0.843 32 P CB -0.072 31.623 31.700 -0.008 0.000 0.787 33 A N -0.350 122.490 122.820 0.034 0.000 1.835 33 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 33 A C 2.186 179.803 177.584 0.056 0.000 1.199 33 A CA 1.773 53.833 52.037 0.038 0.000 0.615 33 A CB -1.701 17.319 19.000 0.033 0.000 0.838 33 A HN 0.104 nan 8.150 nan 0.000 0.444 34 I N -0.635 119.989 120.570 0.090 0.000 2.423 34 I HA -0.284 3.886 4.170 -0.000 0.000 0.254 34 I C 2.609 178.790 176.117 0.107 0.000 1.151 34 I CA 1.728 63.090 61.300 0.105 0.000 1.421 34 I CB -0.364 37.747 38.000 0.186 0.000 1.079 34 I HN 0.394 nan 8.210 nan 0.000 0.431 35 R N 1.680 122.267 120.500 0.145 0.000 2.088 35 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 35 R C 2.393 178.728 176.300 0.059 0.000 1.136 35 R CA 1.729 57.903 56.100 0.123 0.000 0.926 35 R CB -0.405 29.959 30.300 0.106 0.000 0.837 35 R HN 0.164 nan 8.270 nan 0.000 0.429 36 R N 0.243 120.770 120.500 0.044 0.000 2.112 36 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 36 R C 2.430 178.739 176.300 0.015 0.000 1.137 36 R CA 2.196 58.311 56.100 0.026 0.000 0.944 36 R CB -0.881 29.432 30.300 0.022 0.000 0.857 36 R HN 0.275 nan 8.270 nan 0.000 0.435 37 L N 0.185 121.417 121.223 0.014 0.000 1.978 37 L HA -0.271 4.069 4.340 -0.000 0.000 0.218 37 L C 2.761 179.624 176.870 -0.011 0.000 1.075 37 L CA 1.654 56.492 54.840 -0.003 0.000 0.767 37 L CB -0.834 41.219 42.059 -0.009 0.000 0.890 37 L HN 0.311 nan 8.230 nan 0.000 0.434 38 A N -0.540 122.274 122.820 -0.011 0.000 1.986 38 A HA -0.220 4.099 4.320 -0.000 0.000 0.220 38 A C 2.364 179.941 177.584 -0.012 0.000 1.171 38 A CA 1.498 53.522 52.037 -0.022 0.000 0.640 38 A CB -0.471 18.511 19.000 -0.030 0.000 0.811 38 A HN 0.300 nan 8.150 nan 0.000 0.451 39 R N -0.631 119.868 120.500 -0.001 0.000 2.070 39 R HA -0.126 4.214 4.340 -0.000 0.000 0.233 39 R C 2.314 178.612 176.300 -0.004 0.000 1.137 39 R CA 1.740 57.840 56.100 0.001 0.000 0.945 39 R CB -0.723 29.582 30.300 0.008 0.000 0.845 39 R HN 0.686 nan 8.270 nan 0.000 0.430 40 R N 0.166 120.663 120.500 -0.005 0.000 2.193 40 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 40 R C 1.909 178.200 176.300 -0.014 0.000 1.110 40 R CA 1.503 57.598 56.100 -0.008 0.000 0.988 40 R CB -0.366 29.929 30.300 -0.008 0.000 0.871 40 R HN 0.303 nan 8.270 nan 0.000 0.458 41 G N -1.300 107.489 108.800 -0.018 0.000 2.813 41 G HA2 0.105 4.065 3.960 -0.000 0.000 0.209 41 G HA3 0.105 4.065 3.960 -0.000 0.000 0.209 41 G C 0.815 175.703 174.900 -0.021 0.000 1.150 41 G CA 0.362 45.447 45.100 -0.024 0.000 0.785 41 G HN 0.524 nan 8.290 nan 0.000 0.535 42 G N -1.090 107.701 108.800 -0.015 0.000 2.132 42 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.234 42 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.234 42 G C 0.157 175.049 174.900 -0.013 0.000 0.989 42 G CA 0.022 45.115 45.100 -0.013 0.000 0.676 42 G HN 0.693 nan 8.290 nan 0.000 0.522 43 V N 0.552 120.457 119.914 -0.015 0.000 2.530 43 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 43 V C 1.510 177.599 176.094 -0.008 0.000 1.048 43 V CA 0.917 63.208 62.300 -0.016 0.000 0.997 43 V CB 1.589 33.397 31.823 -0.026 0.000 0.987 43 V HN 0.403 nan 8.190 nan 0.000 0.477 44 K N 3.757 124.152 120.400 -0.007 0.000 2.190 44 K HA 0.221 4.541 4.320 -0.000 0.000 0.202 44 K C 0.625 177.228 176.600 0.004 0.000 1.045 44 K CA 0.280 56.567 56.287 -0.001 0.000 0.976 44 K CB 0.389 32.888 32.500 -0.002 0.000 0.849 44 K HN 0.508 nan 8.250 nan 0.000 0.468 45 R N 0.994 121.493 120.500 -0.001 0.000 2.514 45 R HA 0.414 4.753 4.340 -0.000 0.000 0.301 45 R C -0.791 175.506 176.300 -0.005 0.000 0.962 45 R CA -0.521 55.582 56.100 0.004 0.000 0.882 45 R CB 1.679 31.980 30.300 0.002 0.000 1.143 45 R HN 0.150 nan 8.270 nan 0.000 0.452 46 I N 1.415 121.991 120.570 0.010 0.000 2.448 46 I HA 0.073 4.243 4.170 -0.000 0.000 0.281 46 I C 0.498 176.616 176.117 0.002 0.000 1.027 46 I CA -0.546 60.742 61.300 -0.018 0.000 1.111 46 I CB 1.963 39.957 38.000 -0.010 0.000 1.236 46 I HN 0.505 nan 8.210 nan 0.000 0.452 47 S N 3.982 119.661 115.700 -0.035 0.000 2.558 47 S HA 0.041 4.510 4.470 -0.000 0.000 0.293 47 S C 1.590 176.209 174.600 0.032 0.000 1.292 47 S CA 0.513 58.710 58.200 -0.005 0.000 1.063 47 S CB 1.099 64.282 63.200 -0.029 0.000 0.831 47 S HN 0.841 nan 8.310 nan 0.000 0.499 48 G N 4.069 112.947 108.800 0.129 0.000 2.450 48 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.220 48 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.220 48 G C 1.218 176.259 174.900 0.236 0.000 1.130 48 G CA 0.929 46.188 45.100 0.266 0.000 0.760 48 G HN 0.755 nan 8.290 nan 0.000 0.557 49 L N 0.503 121.773 121.223 0.079 0.000 2.275 49 L HA 0.014 4.354 4.340 -0.000 0.000 0.215 49 L C 2.553 179.403 176.870 -0.034 0.000 1.119 49 L CA -0.087 54.778 54.840 0.041 0.000 0.790 49 L CB -0.303 41.763 42.059 0.011 0.000 0.919 49 L HN 0.101 nan 8.230 nan 0.000 0.443 50 I N -0.472 119.991 120.570 -0.179 0.000 2.399 50 I HA -0.310 3.860 4.170 -0.000 0.000 0.254 50 I C 2.410 178.281 176.117 -0.410 0.000 1.146 50 I CA 1.831 62.924 61.300 -0.345 0.000 1.412 50 I CB -0.823 36.871 38.000 -0.510 0.000 1.076 50 I HN 0.248 nan 8.210 nan 0.000 0.432 51 Y N 1.008 121.305 120.300 -0.004 0.000 2.130 51 Y HA -0.134 4.416 4.550 0.000 0.000 0.287 51 Y C 2.521 178.420 175.900 -0.001 0.000 1.124 51 Y CA 0.868 58.966 58.100 -0.003 0.000 1.118 51 Y CB -0.748 37.711 38.460 -0.002 0.000 0.994 51 Y HN 0.075 nan 8.280 nan 0.000 0.497 52 E N 0.344 120.626 120.200 0.137 0.000 2.333 52 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 52 E C 1.816 178.435 176.600 0.033 0.000 1.007 52 E CA 0.952 57.398 56.400 0.076 0.000 0.845 52 E CB -0.040 29.698 29.700 0.063 0.000 0.766 52 E HN 0.489 nan 8.360 nan 0.000 0.507 53 E N -0.041 120.159 120.200 0.001 0.000 2.042 53 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 53 E C 1.930 178.519 176.600 -0.019 0.000 0.974 53 E CA 1.288 57.678 56.400 -0.018 0.000 0.806 53 E CB -0.253 29.420 29.700 -0.044 0.000 0.769 53 E HN 0.036 nan 8.360 nan 0.000 0.451 54 T N 1.007 115.538 114.554 -0.038 0.000 2.597 54 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 54 T C 1.833 176.535 174.700 0.003 0.000 1.053 54 T CA 1.869 63.951 62.100 -0.031 0.000 1.165 54 T CB -0.278 68.567 68.868 -0.038 0.000 0.863 54 T HN 0.167 nan 8.240 nan 0.000 0.427 55 R N 0.330 120.847 120.500 0.028 0.000 2.094 55 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 55 R C 2.882 179.202 176.300 0.034 0.000 1.137 55 R CA 1.575 57.698 56.100 0.038 0.000 0.943 55 R CB -1.122 29.207 30.300 0.049 0.000 0.850 55 R HN 0.500 nan 8.270 nan 0.000 0.433 56 G N 0.622 109.439 108.800 0.029 0.000 2.503 56 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 56 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 56 G C 1.482 176.402 174.900 0.034 0.000 1.131 56 G CA 1.183 46.300 45.100 0.028 0.000 0.756 56 G HN 0.180 nan 8.290 nan 0.000 0.572 57 V N 0.613 120.543 119.914 0.027 0.000 2.283 57 V HA -0.073 4.047 4.120 -0.000 0.000 0.243 57 V C 2.600 178.736 176.094 0.069 0.000 1.039 57 V CA 1.405 63.726 62.300 0.035 0.000 1.016 57 V CB -0.543 31.281 31.823 0.002 0.000 0.650 57 V HN 0.352 nan 8.190 nan 0.000 0.449 58 L N 0.799 122.052 121.223 0.051 0.000 2.089 58 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 58 L C 2.324 179.273 176.870 0.132 0.000 1.079 58 L CA 2.341 57.232 54.840 0.085 0.000 0.758 58 L CB -0.974 41.117 42.059 0.053 0.000 0.891 58 L HN 0.387 nan 8.230 nan 0.000 0.433 59 K N -1.293 119.160 120.400 0.088 0.000 1.991 59 K HA -0.102 4.217 4.320 -0.000 0.000 0.207 59 K C 1.941 178.589 176.600 0.081 0.000 1.045 59 K CA 1.672 58.002 56.287 0.072 0.000 0.937 59 K CB -0.260 32.268 32.500 0.046 0.000 0.720 59 K HN 0.193 nan 8.250 nan 0.000 0.438 60 V N 1.562 121.525 119.914 0.081 0.000 2.370 60 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 60 V C 2.106 178.268 176.094 0.113 0.000 1.068 60 V CA 1.990 64.336 62.300 0.077 0.000 1.061 60 V CB -0.682 31.184 31.823 0.073 0.000 0.656 60 V HN 0.351 nan 8.190 nan 0.000 0.455 61 F N 0.524 120.473 119.950 -0.003 0.000 2.014 61 F HA -0.187 4.340 4.527 -0.000 0.000 0.295 61 F C 2.125 177.923 175.800 -0.003 0.000 1.145 61 F CA 1.869 59.867 58.000 -0.003 0.000 1.178 61 F CB -0.655 38.342 39.000 -0.005 0.000 0.972 61 F HN 0.016 nan 8.300 nan 0.000 0.476 62 L N 0.179 121.397 121.223 -0.007 0.000 2.081 62 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 62 L C 2.391 179.186 176.870 -0.125 0.000 1.080 62 L CA 1.826 56.595 54.840 -0.118 0.000 0.754 62 L CB -0.926 41.143 42.059 0.018 0.000 0.893 62 L HN 0.305 nan 8.230 nan 0.000 0.433 63 E N 0.090 120.251 120.200 -0.065 0.000 2.017 63 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 63 E C 1.952 178.498 176.600 -0.089 0.000 0.997 63 E CA 1.409 57.776 56.400 -0.055 0.000 0.804 63 E CB -0.279 29.408 29.700 -0.023 0.000 0.757 63 E HN 0.512 nan 8.360 nan 0.000 0.448 64 N N 0.669 119.305 118.700 -0.107 0.000 2.104 64 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 64 N C 1.958 177.370 175.510 -0.162 0.000 1.024 64 N CA 0.849 53.829 53.050 -0.117 0.000 0.853 64 N CB -0.464 37.964 38.487 -0.099 0.000 1.008 64 N HN 0.002 nan 8.380 nan 0.000 0.424 65 V N 1.531 121.280 119.914 -0.274 0.000 2.255 65 V HA -0.089 4.031 4.120 -0.000 0.000 0.243 65 V C 2.301 178.310 176.094 -0.143 0.000 1.038 65 V CA 0.992 63.135 62.300 -0.262 0.000 1.008 65 V CB -0.401 31.144 31.823 -0.463 0.000 0.645 65 V HN 0.184 nan 8.190 nan 0.000 0.449 66 I N 0.009 120.499 120.570 -0.134 0.000 2.194 66 I HA -0.347 3.822 4.170 -0.000 0.000 0.246 66 I C 2.731 178.819 176.117 -0.049 0.000 1.093 66 I CA 2.080 63.336 61.300 -0.073 0.000 1.355 66 I CB -0.467 37.497 38.000 -0.060 0.000 1.046 66 I HN 0.305 nan 8.210 nan 0.000 0.413 67 R N 1.151 121.614 120.500 -0.061 0.000 2.115 67 R HA -0.251 4.089 4.340 -0.000 0.000 0.239 67 R C 1.912 178.177 176.300 -0.059 0.000 1.133 67 R CA 2.520 58.588 56.100 -0.054 0.000 0.935 67 R CB -0.321 29.943 30.300 -0.060 0.000 0.853 67 R HN 0.291 nan 8.270 nan 0.000 0.433 68 D N 0.030 120.390 120.400 -0.067 0.000 2.144 68 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 68 D C 1.761 178.053 176.300 -0.013 0.000 0.984 68 D CA 1.483 55.429 54.000 -0.090 0.000 0.834 68 D CB -0.297 40.469 40.800 -0.057 0.000 0.955 68 D HN 0.469 nan 8.370 nan 0.000 0.465 69 A N 0.641 123.507 122.820 0.076 0.000 1.877 69 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 69 A C 2.542 180.204 177.584 0.130 0.000 1.186 69 A CA 1.279 53.420 52.037 0.173 0.000 0.620 69 A CB -0.827 18.222 19.000 0.080 0.000 0.822 69 A HN 0.135 nan 8.150 nan 0.000 0.443 70 V N -0.135 119.808 119.914 0.049 0.000 2.332 70 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 70 V C 2.728 178.844 176.094 0.036 0.000 1.055 70 V CA 2.527 64.849 62.300 0.038 0.000 1.038 70 V CB -1.371 30.457 31.823 0.008 0.000 0.651 70 V HN 0.613 nan 8.190 nan 0.000 0.450 71 T N -1.157 113.386 114.554 -0.017 0.000 2.684 71 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 71 T C 1.730 176.424 174.700 -0.010 0.000 1.036 71 T CA 1.978 64.041 62.100 -0.062 0.000 1.148 71 T CB -0.430 68.327 68.868 -0.186 0.000 0.863 71 T HN 0.533 nan 8.240 nan 0.000 0.436 72 Y N 1.364 121.692 120.300 0.047 0.000 2.315 72 Y HA -0.190 4.359 4.550 -0.000 0.000 0.288 72 Y C 2.919 178.885 175.900 0.111 0.000 1.154 72 Y CA 0.980 59.124 58.100 0.073 0.000 1.229 72 Y CB -0.460 38.062 38.460 0.103 0.000 0.980 72 Y HN 0.228 nan 8.280 nan 0.000 0.540 73 T N -0.540 114.146 114.554 0.219 0.000 2.639 73 T HA -0.176 4.174 4.350 -0.000 0.000 0.261 73 T C 1.583 176.358 174.700 0.125 0.000 1.053 73 T CA 1.438 63.628 62.100 0.150 0.000 1.158 73 T CB -0.337 68.588 68.868 0.094 0.000 0.863 73 T HN 0.341 nan 8.240 nan 0.000 0.413 74 E N 0.149 120.405 120.200 0.093 0.000 2.108 74 E HA -0.300 4.050 4.350 -0.000 0.000 0.203 74 E C 2.092 178.740 176.600 0.080 0.000 1.022 74 E CA 1.821 58.261 56.400 0.067 0.000 0.823 74 E CB -0.290 29.439 29.700 0.049 0.000 0.744 74 E HN 0.552 nan 8.360 nan 0.000 0.456 75 H N -0.257 118.837 119.070 0.040 0.000 2.390 75 H HA -0.088 4.467 4.556 -0.000 0.000 0.298 75 H C 1.354 176.714 175.328 0.053 0.000 1.106 75 H CA 1.677 57.752 56.048 0.045 0.000 1.297 75 H CB 0.011 29.812 29.762 0.065 0.000 1.375 75 H HN 0.151 nan 8.280 nan 0.000 0.509 76 A N 0.347 123.250 122.820 0.139 0.000 2.359 76 A HA 0.108 4.427 4.320 -0.000 0.000 0.240 76 A C 0.202 177.802 177.584 0.028 0.000 1.306 76 A CA -0.026 52.061 52.037 0.084 0.000 0.898 76 A CB -0.156 18.922 19.000 0.131 0.000 0.956 76 A HN 0.385 nan 8.150 nan 0.000 0.497 77 K N 0.041 120.440 120.400 -0.002 0.000 3.177 77 K HA -0.199 4.121 4.320 -0.000 0.000 0.266 77 K C -0.431 176.177 176.600 0.013 0.000 0.937 77 K CA 1.075 57.358 56.287 -0.008 0.000 0.702 77 K CB -1.643 30.842 32.500 -0.025 0.000 1.365 77 K HN 0.757 nan 8.250 nan 0.000 0.466 78 R N 0.095 120.612 120.500 0.029 0.000 2.803 78 R HA 0.318 4.658 4.340 -0.000 0.000 0.276 78 R C 0.876 177.192 176.300 0.027 0.000 0.978 78 R CA -0.793 55.325 56.100 0.030 0.000 0.939 78 R CB 1.258 31.583 30.300 0.042 0.000 1.179 78 R HN 0.024 nan 8.270 nan 0.000 0.472 79 K N 0.257 120.669 120.400 0.020 0.000 2.372 79 K HA 0.053 4.373 4.320 -0.000 0.000 0.200 79 K C 0.162 176.772 176.600 0.017 0.000 1.022 79 K CA 0.245 56.542 56.287 0.017 0.000 1.125 79 K CB 0.924 33.431 32.500 0.012 0.000 0.855 79 K HN 0.557 nan 8.250 nan 0.000 0.524 80 T N -1.926 112.640 114.554 0.021 0.000 2.921 80 T HA 0.315 4.665 4.350 -0.000 0.000 0.297 80 T C -0.447 174.266 174.700 0.023 0.000 1.013 80 T CA -0.727 61.383 62.100 0.018 0.000 0.990 80 T CB 1.616 70.493 68.868 0.015 0.000 1.023 80 T HN -0.230 nan 8.240 nan 0.000 0.447 81 V N 5.087 125.012 119.914 0.018 0.000 2.508 81 V HA 0.471 4.591 4.120 -0.000 0.000 0.281 81 V C 1.215 177.313 176.094 0.007 0.000 1.041 81 V CA -0.194 62.118 62.300 0.020 0.000 1.016 81 V CB 1.006 32.837 31.823 0.013 0.000 0.984 81 V HN 1.125 nan 8.190 nan 0.000 0.478 82 T N 2.350 116.908 114.554 0.006 0.000 2.867 82 T HA 0.574 4.923 4.350 -0.000 0.000 0.282 82 T C 1.262 175.929 174.700 -0.055 0.000 1.000 82 T CA -0.062 62.029 62.100 -0.015 0.000 1.042 82 T CB 1.775 70.638 68.868 -0.008 0.000 0.973 82 T HN 0.803 nan 8.240 nan 0.000 0.465 83 A N 3.787 126.572 122.820 -0.058 0.000 1.985 83 A HA -0.173 4.146 4.320 -0.000 0.000 0.223 83 A C 2.331 179.815 177.584 -0.166 0.000 1.189 83 A CA 1.920 53.899 52.037 -0.096 0.000 0.658 83 A CB -0.900 18.090 19.000 -0.016 0.000 0.820 83 A HN 0.817 nan 8.150 nan 0.000 0.464 84 M N -0.383 119.091 119.600 -0.209 0.000 2.117 84 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 84 M C 1.583 177.535 176.300 -0.581 0.000 1.065 84 M CA 1.571 56.576 55.300 -0.492 0.000 1.114 84 M CB -1.563 30.750 32.600 -0.478 0.000 1.361 84 M HN 0.409 nan 8.290 nan 0.000 0.408 85 D N 0.009 120.277 120.400 -0.221 0.000 2.133 85 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 85 D C 2.197 178.493 176.300 -0.008 0.000 0.997 85 D CA 1.210 55.198 54.000 -0.019 0.000 0.840 85 D CB -0.241 40.611 40.800 0.086 0.000 0.947 85 D HN 0.185 nan 8.370 nan 0.000 0.452 86 V N 0.774 120.639 119.914 -0.082 0.000 2.244 86 V HA -0.206 3.913 4.120 -0.000 0.000 0.244 86 V C 2.753 178.800 176.094 -0.077 0.000 1.042 86 V CA 1.029 63.287 62.300 -0.070 0.000 1.006 86 V CB -0.524 31.221 31.823 -0.131 0.000 0.641 86 V HN 0.037 nan 8.190 nan 0.000 0.446 87 V N -0.783 119.034 119.914 -0.162 0.000 2.324 87 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 87 V C 2.148 178.231 176.094 -0.019 0.000 1.060 87 V CA 2.425 64.657 62.300 -0.115 0.000 1.042 87 V CB -0.949 30.764 31.823 -0.183 0.000 0.650 87 V HN 0.570 nan 8.190 nan 0.000 0.450 88 Y N 0.100 120.343 120.300 -0.094 0.000 2.165 88 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 88 Y C 2.572 178.475 175.900 0.006 0.000 1.155 88 Y CA 0.827 58.822 58.100 -0.175 0.000 1.164 88 Y CB -0.446 37.647 38.460 -0.611 0.000 0.978 88 Y HN 0.275 nan 8.280 nan 0.000 0.513 89 A N 0.787 123.757 122.820 0.250 0.000 1.829 89 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 89 A C 2.149 179.804 177.584 0.118 0.000 1.207 89 A CA 1.792 53.970 52.037 0.234 0.000 0.622 89 A CB -1.285 17.794 19.000 0.133 0.000 0.846 89 A HN 0.436 nan 8.150 nan 0.000 0.447 90 L N -0.654 120.601 121.223 0.054 0.000 2.054 90 L HA -0.358 3.982 4.340 -0.000 0.000 0.220 90 L C 2.637 179.554 176.870 0.079 0.000 1.081 90 L CA 2.316 57.183 54.840 0.044 0.000 0.780 90 L CB -0.497 41.586 42.059 0.041 0.000 0.893 90 L HN 0.518 nan 8.230 nan 0.000 0.438 91 K N 0.659 121.122 120.400 0.106 0.000 2.001 91 K HA -0.238 4.082 4.320 -0.000 0.000 0.214 91 K C 2.120 178.779 176.600 0.098 0.000 1.050 91 K CA 2.066 58.421 56.287 0.114 0.000 0.934 91 K CB -0.219 32.369 32.500 0.147 0.000 0.718 91 K HN 0.390 nan 8.250 nan 0.000 0.443 92 R N -0.356 120.212 120.500 0.113 0.000 2.280 92 R HA -0.018 4.321 4.340 -0.000 0.000 0.207 92 R C 1.297 177.633 176.300 0.060 0.000 1.043 92 R CA 0.808 56.961 56.100 0.088 0.000 1.006 92 R CB -0.112 30.254 30.300 0.110 0.000 0.885 92 R HN 0.175 nan 8.270 nan 0.000 0.467 93 Q N 0.640 120.475 119.800 0.057 0.000 2.444 93 Q HA 0.096 4.436 4.340 -0.000 0.000 0.206 93 Q C 0.845 176.879 176.000 0.056 0.000 0.948 93 Q CA 0.928 56.755 55.803 0.039 0.000 0.946 93 Q CB 0.744 29.490 28.738 0.013 0.000 1.027 93 Q HN 0.703 nan 8.270 nan 0.000 0.513 94 G N 1.633 110.469 108.800 0.059 0.000 2.160 94 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 94 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 94 G C 0.238 175.175 174.900 0.063 0.000 1.022 94 G CA 0.066 45.200 45.100 0.055 0.000 0.741 94 G HN 0.299 nan 8.290 nan 0.000 0.508 95 R N 0.557 121.103 120.500 0.077 0.000 2.881 95 R HA 0.222 4.562 4.340 -0.000 0.000 0.331 95 R C 0.351 176.694 176.300 0.072 0.000 1.207 95 R CA -0.205 55.947 56.100 0.088 0.000 1.265 95 R CB 0.377 30.773 30.300 0.160 0.000 1.351 95 R HN 0.281 nan 8.270 nan 0.000 0.613 96 T N 1.725 116.312 114.554 0.055 0.000 2.939 96 T HA -0.014 4.336 4.350 -0.000 0.000 0.312 96 T C -0.137 174.584 174.700 0.035 0.000 1.064 96 T CA 0.628 62.767 62.100 0.065 0.000 1.136 96 T CB 0.446 69.349 68.868 0.058 0.000 1.035 96 T HN 0.150 nan 8.240 nan 0.000 0.538 97 L N 3.944 125.238 121.223 0.119 0.000 2.438 97 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 97 L C -1.685 175.407 176.870 0.370 0.000 0.972 97 L CA -0.798 54.134 54.840 0.154 0.000 0.831 97 L CB 1.253 43.402 42.059 0.149 0.000 1.273 97 L HN 0.448 nan 8.230 nan 0.000 0.405 98 Y N 3.520 123.895 120.300 0.124 0.000 2.376 98 Y HA 0.680 5.230 4.550 -0.000 0.000 0.325 98 Y C 1.335 177.282 175.900 0.079 0.000 1.199 98 Y CA -0.934 57.218 58.100 0.087 0.000 1.206 98 Y CB 1.818 40.301 38.460 0.038 0.000 1.229 98 Y HN 0.784 nan 8.280 nan 0.000 0.480 99 G N 0.721 109.581 108.800 0.100 0.000 2.192 99 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.193 99 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.193 99 G C -0.102 174.414 174.900 -0.639 0.000 0.999 99 G CA -0.188 44.756 45.100 -0.259 0.000 0.659 99 G HN 0.486 nan 8.290 nan 0.000 0.503 100 F N 0.699 120.652 119.950 0.005 0.000 2.901 100 F HA 0.558 5.085 4.527 -0.000 0.000 0.329 100 F C 1.001 176.764 175.800 -0.062 0.000 1.185 100 F CA 0.090 58.074 58.000 -0.027 0.000 1.114 100 F CB 1.633 40.616 39.000 -0.028 0.000 1.199 100 F HN 0.849 nan 8.300 nan 0.000 0.513 101 G N 0.083 108.911 108.800 0.047 0.000 2.312 101 G HA2 0.372 4.332 3.960 -0.000 0.000 0.322 101 G HA3 0.372 4.332 3.960 -0.000 0.000 0.322 101 G C -0.065 174.819 174.900 -0.026 0.000 1.645 101 G CA -0.587 44.507 45.100 -0.010 0.000 0.919 101 G HN 0.411 nan 8.290 nan 0.000 0.699 102 G N 0.000 108.776 108.800 -0.040 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925