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 2zkq_1_d DATA FIRST_RESID 52 DATA SEQUENCE DYAVRLREKQ KLRRIYGISE RQFRNLFEEA SKKKGVTGSV FLGLLESRLD DATA SEQUENCE NVVYRLGFAV SRRQARQLVR HGHITVNGRR VDLPSYRVRP GDEIAVAEKS DATA SEQUENCE RNL 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 52 D HA 0.000 nan 4.640 nan 0.000 0.175 52 D C 0.000 176.323 176.300 0.039 0.000 2.045 52 D CA 0.000 54.023 54.000 0.038 0.000 0.868 52 D CB 0.000 40.827 40.800 0.046 0.000 0.688 53 Y N 2.370 122.662 120.300 -0.013 0.000 2.200 53 Y HA 0.051 4.601 4.550 0.000 0.000 0.290 53 Y C 2.253 178.142 175.900 -0.019 0.000 1.137 53 Y CA 2.399 60.488 58.100 -0.018 0.000 1.163 53 Y CB -0.194 38.255 38.460 -0.018 0.000 0.988 53 Y HN 0.039 nan 8.280 nan 0.000 0.518 54 A N -0.783 122.071 122.820 0.056 0.000 1.902 54 A HA -0.169 4.151 4.320 0.000 0.000 0.217 54 A C 2.332 179.861 177.584 -0.092 0.000 1.181 54 A CA 2.026 54.059 52.037 -0.006 0.000 0.623 54 A CB -1.317 17.701 19.000 0.030 0.000 0.818 54 A HN 0.317 nan 8.150 nan 0.000 0.443 55 V N 0.330 120.198 119.914 -0.076 0.000 2.295 55 V HA -0.257 3.863 4.120 0.000 0.000 0.246 55 V C 2.747 178.761 176.094 -0.134 0.000 1.049 55 V CA 2.124 64.376 62.300 -0.079 0.000 1.024 55 V CB -0.816 30.977 31.823 -0.050 0.000 0.648 55 V HN 0.467 nan 8.190 nan 0.000 0.447 56 R N -0.358 120.016 120.500 -0.210 0.000 2.081 56 R HA -0.081 4.259 4.340 0.000 0.000 0.235 56 R C 2.120 178.227 176.300 -0.322 0.000 1.131 56 R CA 1.246 57.189 56.100 -0.261 0.000 0.960 56 R CB -1.269 28.823 30.300 -0.347 0.000 0.856 56 R HN 0.443 nan 8.270 nan 0.000 0.436 57 L N 1.346 122.298 121.223 -0.451 0.000 2.017 57 L HA -0.109 4.231 4.340 0.000 0.000 0.208 57 L C 2.391 179.148 176.870 -0.187 0.000 1.073 57 L CA 1.732 56.357 54.840 -0.358 0.000 0.745 57 L CB -0.257 41.633 42.059 -0.282 0.000 0.894 57 L HN -0.029 nan 8.230 nan 0.000 0.432 58 R N -0.354 120.063 120.500 -0.138 0.000 2.081 58 R HA -0.196 4.144 4.340 0.000 0.000 0.235 58 R C 2.203 178.454 176.300 -0.082 0.000 1.131 58 R CA 1.464 57.511 56.100 -0.088 0.000 0.960 58 R CB -0.620 29.644 30.300 -0.060 0.000 0.856 58 R HN 0.431 nan 8.270 nan 0.000 0.436 59 E N 1.257 121.407 120.200 -0.084 0.000 2.085 59 E HA -0.195 4.155 4.350 0.000 0.000 0.194 59 E C 1.913 178.483 176.600 -0.049 0.000 0.994 59 E CA 1.653 58.022 56.400 -0.051 0.000 0.801 59 E CB -0.077 29.597 29.700 -0.043 0.000 0.743 59 E HN 0.248 nan 8.360 nan 0.000 0.453 60 K N -0.239 120.106 120.400 -0.091 0.000 2.032 60 K HA -0.230 4.090 4.320 0.000 0.000 0.209 60 K C 2.119 178.611 176.600 -0.179 0.000 1.048 60 K CA 1.572 57.795 56.287 -0.107 0.000 0.927 60 K CB -0.087 32.325 32.500 -0.147 0.000 0.712 60 K HN 0.082 nan 8.250 nan 0.000 0.441 61 Q N 0.944 120.650 119.800 -0.157 0.000 2.096 61 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 61 Q C 2.083 178.008 176.000 -0.124 0.000 0.982 61 Q CA 1.641 57.349 55.803 -0.158 0.000 0.850 61 Q CB -0.237 28.439 28.738 -0.103 0.000 0.901 61 Q HN 0.423 nan 8.270 nan 0.000 0.422 62 K N 0.536 120.893 120.400 -0.071 0.000 1.985 62 K HA -0.133 4.187 4.320 0.000 0.000 0.210 62 K C 2.111 178.715 176.600 0.008 0.000 1.047 62 K CA 0.872 57.143 56.287 -0.028 0.000 0.932 62 K CB -0.239 32.258 32.500 -0.005 0.000 0.716 62 K HN 0.135 nan 8.250 nan 0.000 0.439 63 L N 1.751 123.001 121.223 0.046 0.000 2.042 63 L HA -0.193 4.147 4.340 0.000 0.000 0.210 63 L C 2.408 179.392 176.870 0.191 0.000 1.076 63 L CA 1.855 56.803 54.840 0.180 0.000 0.749 63 L CB -0.850 41.372 42.059 0.273 0.000 0.893 63 L HN 0.323 nan 8.230 nan 0.000 0.432 64 R N -0.210 120.204 120.500 -0.145 0.000 2.075 64 R HA -0.148 4.192 4.340 0.000 0.000 0.232 64 R C 2.388 178.655 176.300 -0.054 0.000 1.126 64 R CA 1.367 57.245 56.100 -0.370 0.000 0.963 64 R CB -0.146 29.565 30.300 -0.981 0.000 0.858 64 R HN 0.333 nan 8.270 nan 0.000 0.435 65 R N 0.114 120.574 120.500 -0.066 0.000 2.148 65 R HA -0.054 4.286 4.340 0.000 0.000 0.227 65 R C 2.252 178.541 176.300 -0.017 0.000 1.103 65 R CA 1.373 57.450 56.100 -0.039 0.000 0.983 65 R CB -0.264 30.005 30.300 -0.052 0.000 0.874 65 R HN 0.324 nan 8.270 nan 0.000 0.451 66 I N -0.423 120.155 120.570 0.014 0.000 2.179 66 I HA -0.303 3.867 4.170 0.000 0.000 0.242 66 I C 1.578 177.535 176.117 -0.266 0.000 1.088 66 I CA 1.529 62.753 61.300 -0.126 0.000 1.357 66 I CB -0.283 37.626 38.000 -0.152 0.000 1.051 66 I HN 0.125 nan 8.210 nan 0.000 0.409 67 Y N 0.946 121.229 120.300 -0.028 0.000 2.439 67 Y HA 0.073 4.623 4.550 0.000 0.000 0.292 67 Y C 1.917 177.805 175.900 -0.019 0.000 1.130 67 Y CA 0.684 58.776 58.100 -0.015 0.000 1.254 67 Y CB -0.686 37.807 38.460 0.054 0.000 1.000 67 Y HN 0.315 nan 8.280 nan 0.000 0.554 68 G N 1.037 109.888 108.800 0.084 0.000 2.273 68 G HA2 -0.311 3.649 3.960 0.000 0.000 0.280 68 G HA3 -0.311 3.649 3.960 0.000 0.000 0.280 68 G C -0.271 174.674 174.900 0.075 0.000 1.047 68 G CA 0.356 45.477 45.100 0.035 0.000 0.869 68 G HN 0.296 nan 8.290 nan 0.000 0.502 69 I N 0.927 121.570 120.570 0.122 0.000 2.607 69 I HA 0.716 4.886 4.170 0.000 0.000 0.305 69 I C 0.947 177.130 176.117 0.109 0.000 0.995 69 I CA -0.201 61.185 61.300 0.143 0.000 1.148 69 I CB 1.719 39.859 38.000 0.233 0.000 1.323 69 I HN 0.487 nan 8.210 nan 0.000 0.461 70 S N 3.912 119.676 115.700 0.107 0.000 2.596 70 S HA 0.131 4.601 4.470 0.000 0.000 0.260 70 S C 0.986 175.663 174.600 0.128 0.000 1.336 70 S CA 0.129 58.379 58.200 0.084 0.000 0.993 70 S CB 0.837 64.082 63.200 0.074 0.000 0.923 70 S HN 0.728 nan 8.310 nan 0.000 0.567 71 E N 0.920 121.174 120.200 0.089 0.000 2.072 71 E HA -0.144 4.206 4.350 0.000 0.000 0.191 71 E C 2.191 178.896 176.600 0.174 0.000 0.985 71 E CA 1.497 57.971 56.400 0.122 0.000 0.801 71 E CB -0.272 29.463 29.700 0.059 0.000 0.750 71 E HN 0.735 nan 8.360 nan 0.000 0.452 72 R N -0.051 120.521 120.500 0.120 0.000 2.070 72 R HA -0.164 4.176 4.340 0.000 0.000 0.233 72 R C 2.407 178.785 176.300 0.129 0.000 1.137 72 R CA 2.010 58.174 56.100 0.106 0.000 0.945 72 R CB -0.196 30.148 30.300 0.073 0.000 0.845 72 R HN 0.288 nan 8.270 nan 0.000 0.430 73 Q N -0.700 119.183 119.800 0.138 0.000 2.119 73 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 73 Q C 1.945 178.054 176.000 0.181 0.000 0.972 73 Q CA 1.552 57.434 55.803 0.131 0.000 0.847 73 Q CB -0.176 28.629 28.738 0.112 0.000 0.903 73 Q HN 0.324 nan 8.270 nan 0.000 0.433 74 F N 1.641 121.654 119.950 0.106 0.000 2.095 74 F HA -0.246 4.281 4.527 0.000 0.000 0.298 74 F C 2.436 178.374 175.800 0.230 0.000 1.104 74 F CA 1.657 59.763 58.000 0.176 0.000 1.232 74 F CB 0.019 39.103 39.000 0.141 0.000 0.987 74 F HN -0.107 nan 8.300 nan 0.000 0.475 75 R N 1.372 122.020 120.500 0.248 0.000 2.073 75 R HA -0.199 4.141 4.340 0.000 0.000 0.234 75 R C 1.876 178.254 176.300 0.129 0.000 1.134 75 R CA 2.172 58.354 56.100 0.137 0.000 0.952 75 R CB -1.249 29.125 30.300 0.123 0.000 0.850 75 R HN 0.558 nan 8.270 nan 0.000 0.433 76 N N 0.119 118.884 118.700 0.108 0.000 2.166 76 N HA -0.156 4.584 4.740 0.000 0.000 0.186 76 N C 1.746 177.301 175.510 0.075 0.000 1.019 76 N CA 1.794 54.892 53.050 0.080 0.000 0.856 76 N CB -0.617 37.903 38.487 0.055 0.000 0.993 76 N HN 0.306 nan 8.380 nan 0.000 0.426 77 L N -1.171 120.103 121.223 0.085 0.000 2.046 77 L HA -0.091 4.249 4.340 0.000 0.000 0.208 77 L C 2.250 179.246 176.870 0.209 0.000 1.077 77 L CA 1.294 56.182 54.840 0.081 0.000 0.747 77 L CB -0.533 41.514 42.059 -0.020 0.000 0.896 77 L HN 0.151 nan 8.230 nan 0.000 0.432 78 F N 1.198 121.212 119.950 0.106 0.000 2.095 78 F HA -0.242 4.285 4.527 0.000 0.000 0.298 78 F C 2.580 178.308 175.800 -0.119 0.000 1.104 78 F CA 1.658 59.520 58.000 -0.230 0.000 1.232 78 F CB -0.115 38.496 39.000 -0.648 0.000 0.987 78 F HN 0.038 nan 8.300 nan 0.000 0.475 79 E N 0.395 120.601 120.200 0.009 0.000 2.077 79 E HA -0.276 4.074 4.350 0.000 0.000 0.193 79 E C 2.152 178.662 176.600 -0.149 0.000 0.989 79 E CA 1.532 57.892 56.400 -0.067 0.000 0.800 79 E CB -0.616 29.111 29.700 0.045 0.000 0.746 79 E HN 0.679 nan 8.360 nan 0.000 0.452 80 E N 0.632 120.780 120.200 -0.087 0.000 2.072 80 E HA -0.135 4.215 4.350 0.000 0.000 0.191 80 E C 2.034 178.560 176.600 -0.123 0.000 0.985 80 E CA 0.967 57.317 56.400 -0.083 0.000 0.801 80 E CB -0.014 29.654 29.700 -0.052 0.000 0.750 80 E HN 0.169 nan 8.360 nan 0.000 0.452 81 A N 0.912 123.649 122.820 -0.139 0.000 1.902 81 A HA -0.207 4.113 4.320 0.000 0.000 0.217 81 A C 2.336 179.774 177.584 -0.243 0.000 1.181 81 A CA 2.108 54.061 52.037 -0.141 0.000 0.623 81 A CB -0.763 18.220 19.000 -0.028 0.000 0.818 81 A HN 0.458 nan 8.150 nan 0.000 0.443 82 S N -0.129 115.310 115.700 -0.436 0.000 2.402 82 S HA -0.178 4.292 4.470 0.000 0.000 0.229 82 S C 1.872 176.346 174.600 -0.210 0.000 1.021 82 S CA 1.492 59.448 58.200 -0.406 0.000 0.974 82 S CB -0.296 62.559 63.200 -0.574 0.000 0.800 82 S HN 0.640 nan 8.310 nan 0.000 0.484 83 K N 1.534 121.836 120.400 -0.163 0.000 2.097 83 K HA 0.012 4.332 4.320 0.000 0.000 0.205 83 K C 0.534 177.085 176.600 -0.081 0.000 1.050 83 K CA 0.765 56.992 56.287 -0.099 0.000 0.938 83 K CB -0.029 32.426 32.500 -0.075 0.000 0.718 83 K HN 0.359 nan 8.250 nan 0.000 0.442 84 K N 1.385 121.733 120.400 -0.086 0.000 2.149 84 K HA 0.062 4.382 4.320 0.000 0.000 0.245 84 K C -0.275 176.290 176.600 -0.059 0.000 1.024 84 K CA -0.033 56.215 56.287 -0.065 0.000 0.899 84 K CB 0.637 33.100 32.500 -0.062 0.000 1.038 84 K HN -0.020 nan 8.250 nan 0.000 0.496 85 K N 0.441 120.814 120.400 -0.044 0.000 2.202 85 K HA 0.335 4.655 4.320 0.000 0.000 0.264 85 K C 0.110 176.689 176.600 -0.036 0.000 1.010 85 K CA 0.026 56.291 56.287 -0.037 0.000 0.940 85 K CB 0.827 33.310 32.500 -0.028 0.000 0.983 85 K HN 0.792 nan 8.250 nan 0.000 0.475 86 G N -0.240 108.542 108.800 -0.031 0.000 2.650 86 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 86 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 86 G C -0.858 174.024 174.900 -0.029 0.000 1.205 86 G CA -0.809 44.276 45.100 -0.025 0.000 0.781 86 G HN 0.484 nan 8.290 nan 0.000 0.648 87 V N 1.946 121.849 119.914 -0.018 0.000 2.617 87 V HA 0.314 4.434 4.120 0.000 0.000 0.304 87 V C 1.877 177.958 176.094 -0.022 0.000 1.040 87 V CA 1.814 64.105 62.300 -0.016 0.000 1.149 87 V CB 0.703 32.525 31.823 -0.001 0.000 0.914 87 V HN 1.218 nan 8.190 nan 0.000 0.487 88 T N 5.441 119.969 114.554 -0.042 0.000 2.746 88 T HA -0.085 4.265 4.350 0.000 0.000 0.267 88 T C 1.716 176.413 174.700 -0.005 0.000 1.039 88 T CA 1.584 63.638 62.100 -0.077 0.000 1.142 88 T CB -0.479 68.294 68.868 -0.158 0.000 0.866 88 T HN 0.968 nan 8.240 nan 0.000 0.444 89 G N 1.668 110.486 108.800 0.030 0.000 2.446 89 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 89 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 89 G C 1.957 176.920 174.900 0.105 0.000 1.168 89 G CA 1.507 46.661 45.100 0.090 0.000 0.771 89 G HN 0.631 nan 8.290 nan 0.000 0.551 90 S N 0.338 116.072 115.700 0.056 0.000 2.345 90 S HA -0.109 4.361 4.470 0.000 0.000 0.220 90 S C 2.318 176.935 174.600 0.029 0.000 1.031 90 S CA 1.553 59.778 58.200 0.043 0.000 0.996 90 S CB -0.709 62.503 63.200 0.021 0.000 0.882 90 S HN 0.118 nan 8.310 nan 0.000 0.445 91 V N 1.377 121.300 119.914 0.015 0.000 2.332 91 V HA -0.136 3.984 4.120 0.000 0.000 0.248 91 V C 2.205 178.290 176.094 -0.014 0.000 1.055 91 V CA 2.167 64.459 62.300 -0.013 0.000 1.038 91 V CB -1.180 30.625 31.823 -0.030 0.000 0.651 91 V HN 0.535 nan 8.190 nan 0.000 0.450 92 F N 0.369 120.247 119.950 -0.119 0.000 2.134 92 F HA -0.168 4.359 4.527 0.000 0.000 0.299 92 F C 2.054 177.776 175.800 -0.130 0.000 1.097 92 F CA 1.600 59.512 58.000 -0.146 0.000 1.264 92 F CB -0.294 38.635 39.000 -0.120 0.000 1.001 92 F HN 0.026 nan 8.300 nan 0.000 0.479 93 L N -0.331 120.832 121.223 -0.100 0.000 2.083 93 L HA -0.141 4.199 4.340 0.000 0.000 0.209 93 L C 2.778 179.528 176.870 -0.200 0.000 1.083 93 L CA 1.270 56.004 54.840 -0.176 0.000 0.752 93 L CB -1.584 40.478 42.059 0.006 0.000 0.899 93 L HN 0.339 nan 8.230 nan 0.000 0.433 94 G N 0.117 108.841 108.800 -0.128 0.000 2.418 94 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 94 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 94 G C 1.492 176.304 174.900 -0.147 0.000 1.158 94 G CA 0.502 45.544 45.100 -0.097 0.000 0.771 94 G HN 0.133 nan 8.290 nan 0.000 0.545 95 L N 0.321 121.407 121.223 -0.228 0.000 2.056 95 L HA 0.082 4.422 4.340 0.000 0.000 0.207 95 L C 2.866 179.561 176.870 -0.292 0.000 1.078 95 L CA 0.944 55.639 54.840 -0.242 0.000 0.749 95 L CB -0.725 41.175 42.059 -0.266 0.000 0.901 95 L HN 0.159 nan 8.230 nan 0.000 0.433 96 L N -0.938 119.988 121.223 -0.495 0.000 2.083 96 L HA -0.175 4.165 4.340 0.000 0.000 0.209 96 L C 2.538 179.299 176.870 -0.182 0.000 1.083 96 L CA 0.943 55.469 54.840 -0.524 0.000 0.752 96 L CB -0.529 40.879 42.059 -1.086 0.000 0.899 96 L HN 0.297 nan 8.230 nan 0.000 0.433 97 E N -0.240 119.906 120.200 -0.089 0.000 2.204 97 E HA -0.123 4.227 4.350 0.000 0.000 0.194 97 E C 2.206 178.844 176.600 0.063 0.000 0.989 97 E CA 0.873 57.326 56.400 0.089 0.000 0.824 97 E CB -0.044 29.697 29.700 0.068 0.000 0.756 97 E HN 0.353 nan 8.360 nan 0.000 0.477 98 S N 0.538 116.236 115.700 -0.004 0.000 2.561 98 S HA 0.027 4.497 4.470 0.000 0.000 0.225 98 S C 0.844 175.465 174.600 0.035 0.000 0.977 98 S CA 0.029 58.233 58.200 0.006 0.000 0.926 98 S CB 0.163 63.338 63.200 -0.042 0.000 0.769 98 S HN 0.108 nan 8.310 nan 0.000 0.533 99 R N 1.343 121.874 120.500 0.052 0.000 2.623 99 R HA 0.066 4.406 4.340 0.000 0.000 0.271 99 R C 1.223 177.607 176.300 0.140 0.000 1.043 99 R CA -0.230 55.922 56.100 0.086 0.000 1.083 99 R CB 0.156 30.520 30.300 0.107 0.000 0.974 99 R HN 0.170 nan 8.270 nan 0.000 0.436 100 L N 3.442 124.774 121.223 0.182 0.000 2.017 100 L HA -0.224 4.116 4.340 0.000 0.000 0.208 100 L C 1.797 178.773 176.870 0.177 0.000 1.073 100 L CA 2.221 57.188 54.840 0.211 0.000 0.745 100 L CB -0.615 41.590 42.059 0.242 0.000 0.894 100 L HN 0.725 nan 8.230 nan 0.000 0.432 101 D N -1.249 119.245 120.400 0.158 0.000 2.123 101 D HA -0.273 4.367 4.640 0.000 0.000 0.196 101 D C 1.864 178.269 176.300 0.175 0.000 0.992 101 D CA 1.750 55.843 54.000 0.154 0.000 0.833 101 D CB -0.929 39.943 40.800 0.121 0.000 0.954 101 D HN 0.524 nan 8.370 nan 0.000 0.455 102 N N 0.177 118.976 118.700 0.166 0.000 2.084 102 N HA -0.145 4.595 4.740 0.000 0.000 0.190 102 N C 1.757 177.393 175.510 0.210 0.000 1.030 102 N CA 1.800 54.956 53.050 0.178 0.000 0.849 102 N CB -0.072 38.532 38.487 0.195 0.000 1.012 102 N HN 0.064 nan 8.380 nan 0.000 0.423 103 V N -0.126 119.894 119.914 0.176 0.000 2.343 103 V HA -0.185 3.935 4.120 0.000 0.000 0.247 103 V C 2.259 178.444 176.094 0.151 0.000 1.051 103 V CA 1.337 63.725 62.300 0.147 0.000 1.036 103 V CB -0.523 31.388 31.823 0.147 0.000 0.654 103 V HN 0.218 nan 8.190 nan 0.000 0.451 104 V N -0.794 119.254 119.914 0.224 0.000 2.407 104 V HA -0.303 3.817 4.120 0.000 0.000 0.248 104 V C 2.213 178.415 176.094 0.180 0.000 1.055 104 V CA 2.460 64.951 62.300 0.318 0.000 1.049 104 V CB -0.825 31.199 31.823 0.335 0.000 0.662 104 V HN 0.674 nan 8.190 nan 0.000 0.455 105 Y N 1.204 121.541 120.300 0.062 0.000 2.181 105 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 105 Y C 2.714 178.581 175.900 -0.054 0.000 1.146 105 Y CA 1.576 59.680 58.100 0.006 0.000 1.164 105 Y CB -0.151 38.307 38.460 -0.003 0.000 0.982 105 Y HN 0.037 nan 8.280 nan 0.000 0.515 106 R N 0.239 120.719 120.500 -0.033 0.000 2.092 106 R HA -0.104 4.236 4.340 0.000 0.000 0.231 106 R C 2.238 178.378 176.300 -0.267 0.000 1.119 106 R CA 1.398 57.421 56.100 -0.128 0.000 0.970 106 R CB -0.889 29.415 30.300 0.006 0.000 0.864 106 R HN 0.441 nan 8.270 nan 0.000 0.440 107 L N -0.565 120.454 121.223 -0.339 0.000 2.291 107 L HA -0.004 4.336 4.340 0.000 0.000 0.214 107 L C 1.393 177.835 176.870 -0.713 0.000 1.120 107 L CA 1.069 55.548 54.840 -0.602 0.000 0.799 107 L CB -0.301 41.140 42.059 -1.031 0.000 0.925 107 L HN 0.457 nan 8.230 nan 0.000 0.446 108 G N -1.402 107.058 108.800 -0.567 0.000 2.176 108 G HA2 -0.293 3.667 3.960 0.000 0.000 0.232 108 G HA3 -0.293 3.667 3.960 0.000 0.000 0.232 108 G C 0.526 175.259 174.900 -0.278 0.000 0.986 108 G CA 0.094 44.947 45.100 -0.412 0.000 0.643 108 G HN 0.181 nan 8.290 nan 0.000 0.522 109 F N 1.269 121.178 119.950 -0.068 0.000 2.216 109 F HA 0.449 4.976 4.527 0.000 0.000 0.300 109 F C 1.936 177.718 175.800 -0.029 0.000 1.085 109 F CA 1.071 59.050 58.000 -0.035 0.000 1.326 109 F CB -0.321 38.677 39.000 -0.003 0.000 1.027 109 F HN 0.512 nan 8.300 nan 0.000 0.497 110 A N -0.801 122.093 122.820 0.122 0.000 2.374 110 A HA 0.593 4.913 4.320 0.000 0.000 0.317 110 A C 0.840 178.444 177.584 0.033 0.000 1.094 110 A CA -0.480 51.622 52.037 0.109 0.000 0.765 110 A CB 1.137 20.252 19.000 0.193 0.000 1.268 110 A HN -0.062 nan 8.150 nan 0.000 0.438 111 V N 1.086 121.040 119.914 0.067 0.000 2.358 111 V HA -0.035 4.085 4.120 0.000 0.000 0.246 111 V C 1.330 177.556 176.094 0.221 0.000 1.047 111 V CA 2.207 64.543 62.300 0.061 0.000 1.035 111 V CB -0.764 31.092 31.823 0.054 0.000 0.658 111 V HN 1.025 nan 8.190 nan 0.000 0.452 112 S N -1.678 114.209 115.700 0.310 0.000 2.667 112 S HA 0.498 4.968 4.470 0.000 0.000 0.292 112 S C 0.461 175.211 174.600 0.250 0.000 1.126 112 S CA -0.836 57.579 58.200 0.358 0.000 0.881 112 S CB 2.147 65.410 63.200 0.105 0.000 1.132 112 S HN 0.119 nan 8.310 nan 0.000 0.492 113 R N 0.245 120.589 120.500 -0.261 0.000 2.092 113 R HA 0.035 4.375 4.340 0.000 0.000 0.231 113 R C 2.382 178.660 176.300 -0.036 0.000 1.119 113 R CA 1.282 57.228 56.100 -0.258 0.000 0.970 113 R CB -0.293 29.738 30.300 -0.449 0.000 0.864 113 R HN 0.626 nan 8.270 nan 0.000 0.440 114 R N 0.424 120.908 120.500 -0.028 0.000 2.081 114 R HA -0.177 4.163 4.340 0.000 0.000 0.235 114 R C 2.391 178.730 176.300 0.066 0.000 1.131 114 R CA 1.486 57.597 56.100 0.018 0.000 0.960 114 R CB -0.269 30.040 30.300 0.014 0.000 0.856 114 R HN 0.316 nan 8.270 nan 0.000 0.436 115 Q N 0.416 120.269 119.800 0.088 0.000 2.124 115 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 115 Q C 2.000 178.085 176.000 0.142 0.000 0.977 115 Q CA 1.612 57.483 55.803 0.112 0.000 0.850 115 Q CB -0.048 28.755 28.738 0.109 0.000 0.901 115 Q HN 0.378 nan 8.270 nan 0.000 0.429 116 A N 0.999 123.918 122.820 0.166 0.000 1.902 116 A HA -0.203 4.117 4.320 0.000 0.000 0.217 116 A C 2.034 179.710 177.584 0.155 0.000 1.181 116 A CA 1.462 53.612 52.037 0.189 0.000 0.623 116 A CB -0.463 18.677 19.000 0.234 0.000 0.818 116 A HN 0.369 nan 8.150 nan 0.000 0.443 117 R N -0.883 119.688 120.500 0.117 0.000 2.073 117 R HA -0.189 4.151 4.340 0.000 0.000 0.234 117 R C 2.564 178.924 176.300 0.099 0.000 1.134 117 R CA 1.683 57.839 56.100 0.094 0.000 0.952 117 R CB -0.370 29.969 30.300 0.065 0.000 0.850 117 R HN 0.789 nan 8.270 nan 0.000 0.433 118 Q N 0.974 120.851 119.800 0.129 0.000 2.124 118 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 118 Q C 2.118 178.309 176.000 0.319 0.000 0.977 118 Q CA 1.234 57.148 55.803 0.186 0.000 0.850 118 Q CB 0.010 28.896 28.738 0.246 0.000 0.901 118 Q HN 0.359 nan 8.270 nan 0.000 0.429 119 L N -0.324 121.073 121.223 0.290 0.000 2.017 119 L HA -0.173 4.167 4.340 0.000 0.000 0.208 119 L C 2.493 179.527 176.870 0.273 0.000 1.073 119 L CA 0.930 55.992 54.840 0.369 0.000 0.745 119 L CB -0.582 41.613 42.059 0.227 0.000 0.894 119 L HN 0.193 nan 8.230 nan 0.000 0.432 120 V N -0.167 119.839 119.914 0.153 0.000 2.407 120 V HA -0.241 3.879 4.120 0.000 0.000 0.248 120 V C 2.858 178.961 176.094 0.016 0.000 1.055 120 V CA 1.527 63.872 62.300 0.075 0.000 1.049 120 V CB -0.383 31.482 31.823 0.069 0.000 0.662 120 V HN 0.414 nan 8.190 nan 0.000 0.455 121 R N -0.226 120.268 120.500 -0.010 0.000 2.081 121 R HA -0.134 4.206 4.340 0.000 0.000 0.235 121 R C 2.117 178.293 176.300 -0.206 0.000 1.131 121 R CA 1.875 57.902 56.100 -0.122 0.000 0.960 121 R CB -1.084 29.097 30.300 -0.199 0.000 0.856 121 R HN 0.675 nan 8.270 nan 0.000 0.436 122 H N -1.090 117.934 119.070 -0.076 0.000 2.546 122 H HA 0.059 4.615 4.556 0.000 0.000 0.277 122 H C 0.867 175.949 175.328 -0.410 0.000 1.004 122 H CA 1.165 57.061 56.048 -0.252 0.000 1.231 122 H CB 0.176 29.734 29.762 -0.339 0.000 1.382 122 H HN 0.495 nan 8.280 nan 0.000 0.580 123 G N 0.768 109.466 108.800 -0.170 0.000 2.132 123 G HA2 -0.276 3.684 3.960 0.000 0.000 0.234 123 G HA3 -0.276 3.684 3.960 0.000 0.000 0.234 123 G C 0.741 175.539 174.900 -0.170 0.000 0.989 123 G CA 0.384 45.389 45.100 -0.158 0.000 0.676 123 G HN 0.488 nan 8.290 nan 0.000 0.522 124 H N -0.594 118.488 119.070 0.019 0.000 2.495 124 H HA 0.158 4.714 4.556 0.000 0.000 0.287 124 H C 1.457 176.733 175.328 -0.086 0.000 1.033 124 H CA 1.026 57.059 56.048 -0.025 0.000 1.307 124 H CB 0.377 30.133 29.762 -0.010 0.000 1.401 124 H HN 0.359 nan 8.280 nan 0.000 0.555 125 I N 0.653 121.229 120.570 0.010 0.000 2.525 125 I HA 0.174 4.344 4.170 0.000 0.000 0.301 125 I C 0.748 176.811 176.117 -0.090 0.000 0.992 125 I CA -0.310 60.947 61.300 -0.072 0.000 1.162 125 I CB 2.015 39.992 38.000 -0.038 0.000 1.332 125 I HN -0.113 nan 8.210 nan 0.000 0.458 126 T N 4.688 119.174 114.554 -0.113 0.000 2.893 126 T HA 0.684 5.034 4.350 0.000 0.000 0.291 126 T C -1.201 173.441 174.700 -0.097 0.000 1.028 126 T CA -0.393 61.644 62.100 -0.104 0.000 0.995 126 T CB 1.411 70.227 68.868 -0.087 0.000 1.051 126 T HN 0.242 nan 8.240 nan 0.000 0.470 127 V N 6.029 125.872 119.914 -0.118 0.000 2.409 127 V HA 0.420 4.540 4.120 0.000 0.000 0.290 127 V C -0.046 176.012 176.094 -0.061 0.000 1.017 127 V CA -0.890 61.351 62.300 -0.098 0.000 0.841 127 V CB 1.157 32.856 31.823 -0.207 0.000 1.003 127 V HN 1.063 nan 8.190 nan 0.000 0.426 128 N N 4.205 122.894 118.700 -0.019 0.000 2.741 128 N HA -0.229 4.511 4.740 0.000 0.000 0.250 128 N C 1.075 176.575 175.510 -0.017 0.000 1.115 128 N CA 1.860 54.907 53.050 -0.005 0.000 0.724 128 N CB -1.134 37.360 38.487 0.011 0.000 1.090 128 N HN 1.428 nan 8.380 nan 0.000 0.558 129 G N -0.245 108.536 108.800 -0.031 0.000 3.211 129 G HA2 -0.340 3.620 3.960 0.000 0.000 0.206 129 G HA3 -0.340 3.620 3.960 0.000 0.000 0.206 129 G C -0.052 174.821 174.900 -0.044 0.000 1.418 129 G CA 0.208 45.289 45.100 -0.031 0.000 0.958 129 G HN 0.743 nan 8.290 nan 0.000 0.567 130 R N 1.656 122.127 120.500 -0.048 0.000 2.590 130 R HA 0.592 4.932 4.340 0.000 0.000 0.274 130 R C 0.031 176.278 176.300 -0.087 0.000 1.061 130 R CA -0.283 55.782 56.100 -0.057 0.000 1.081 130 R CB 0.675 30.944 30.300 -0.051 0.000 0.984 130 R HN 0.445 nan 8.270 nan 0.000 0.448 131 R N 1.507 121.957 120.500 -0.083 0.000 2.441 131 R HA 0.249 4.589 4.340 0.000 0.000 0.284 131 R C -0.293 175.930 176.300 -0.128 0.000 1.070 131 R CA -0.631 55.409 56.100 -0.101 0.000 1.047 131 R CB 1.546 31.797 30.300 -0.081 0.000 1.016 131 R HN 0.633 nan 8.270 nan 0.000 0.477 132 V N -0.234 119.580 119.914 -0.167 0.000 2.487 132 V HA 0.221 4.341 4.120 0.000 0.000 0.298 132 V C 0.282 176.306 176.094 -0.117 0.000 1.028 132 V CA -0.850 61.334 62.300 -0.194 0.000 0.860 132 V CB 1.834 33.410 31.823 -0.411 0.000 0.991 132 V HN 0.861 nan 8.190 nan 0.000 0.427 133 D N 3.603 123.959 120.400 -0.073 0.000 2.350 133 D HA 0.068 4.708 4.640 0.000 0.000 0.213 133 D C 0.441 176.736 176.300 -0.009 0.000 1.031 133 D CA 0.115 54.088 54.000 -0.045 0.000 0.861 133 D CB 0.283 41.053 40.800 -0.051 0.000 0.926 133 D HN 0.580 nan 8.370 nan 0.000 0.520 134 L N 1.226 122.463 121.223 0.023 0.000 2.257 134 L HA 0.275 4.615 4.340 0.000 0.000 0.290 134 L C -1.600 175.336 176.870 0.109 0.000 1.044 134 L CA -1.843 53.041 54.840 0.075 0.000 0.810 134 L CB 1.684 43.820 42.059 0.128 0.000 1.193 134 L HN -0.324 nan 8.230 nan 0.000 0.425 135 P HA -0.139 nan 4.420 nan 0.000 0.222 135 P C 1.555 178.926 177.300 0.118 0.000 1.147 135 P CA 0.844 64.004 63.100 0.099 0.000 0.790 135 P CB 0.394 32.140 31.700 0.076 0.000 0.780 136 S N -2.089 113.676 115.700 0.109 0.000 2.522 136 S HA -0.085 4.385 4.470 0.000 0.000 0.227 136 S C 0.689 175.345 174.600 0.094 0.000 0.986 136 S CA -0.371 57.881 58.200 0.087 0.000 0.929 136 S CB -1.022 62.215 63.200 0.063 0.000 0.769 136 S HN 0.038 nan 8.310 nan 0.000 0.529 137 Y N 3.342 123.657 120.300 0.025 0.000 2.811 137 Y HA 0.073 4.623 4.550 0.000 0.000 0.334 137 Y C 0.503 176.416 175.900 0.021 0.000 1.247 137 Y CA 0.262 58.375 58.100 0.021 0.000 1.526 137 Y CB 0.347 38.820 38.460 0.023 0.000 1.284 137 Y HN 0.124 nan 8.280 nan 0.000 0.586 138 R N 6.016 126.132 120.500 -0.640 0.000 2.198 138 R HA 0.454 4.794 4.340 0.000 0.000 0.339 138 R C -1.539 174.543 176.300 -0.364 0.000 1.020 138 R CA -0.612 55.269 56.100 -0.363 0.000 0.864 138 R CB 0.404 30.531 30.300 -0.290 0.000 1.105 138 R HN 0.613 nan 8.270 nan 0.000 0.463 139 V N 5.906 125.815 119.914 -0.009 0.000 2.614 139 V HA 0.231 4.351 4.120 0.000 0.000 0.291 139 V C 0.600 176.713 176.094 0.032 0.000 1.049 139 V CA -0.122 62.251 62.300 0.122 0.000 1.038 139 V CB 0.931 32.853 31.823 0.165 0.000 0.980 139 V HN 0.815 nan 8.190 nan 0.000 0.481 140 R N 4.368 124.898 120.500 0.050 0.000 2.873 140 R HA 0.692 5.032 4.340 0.000 0.000 0.264 140 R C -2.963 173.359 176.300 0.036 0.000 1.026 140 R CA -2.294 53.817 56.100 0.019 0.000 1.002 140 R CB 0.767 31.070 30.300 0.004 0.000 1.174 140 R HN 0.323 nan 8.270 nan 0.000 0.488 141 P HA 0.097 nan 4.420 nan 0.000 0.268 141 P C 0.371 177.688 177.300 0.030 0.000 1.204 141 P CA 1.061 64.176 63.100 0.025 0.000 0.768 141 P CB 0.957 32.666 31.700 0.014 0.000 0.842 142 G N 1.954 110.774 108.800 0.034 0.000 2.232 142 G HA2 -0.166 3.794 3.960 0.000 0.000 0.226 142 G HA3 -0.166 3.794 3.960 0.000 0.000 0.226 142 G C -0.088 174.838 174.900 0.044 0.000 0.996 142 G CA -0.425 44.695 45.100 0.034 0.000 0.626 142 G HN 0.503 nan 8.290 nan 0.000 0.509 143 D N 1.625 122.060 120.400 0.058 0.000 2.382 143 D HA 0.493 5.133 4.640 0.000 0.000 0.245 143 D C 0.366 176.706 176.300 0.066 0.000 1.120 143 D CA 0.420 54.462 54.000 0.070 0.000 0.890 143 D CB 1.030 41.894 40.800 0.107 0.000 1.201 143 D HN 0.392 nan 8.370 nan 0.000 0.433 144 E N 0.849 121.083 120.200 0.056 0.000 2.156 144 E HA 0.445 4.795 4.350 0.000 0.000 0.279 144 E C -0.404 176.232 176.600 0.061 0.000 0.965 144 E CA -0.353 56.082 56.400 0.058 0.000 0.789 144 E CB 1.509 31.234 29.700 0.041 0.000 1.098 144 E HN 0.266 nan 8.360 nan 0.000 0.397 145 I N 2.789 123.419 120.570 0.099 0.000 2.390 145 I HA 0.564 4.734 4.170 0.000 0.000 0.283 145 I C -0.270 175.901 176.117 0.090 0.000 1.016 145 I CA -0.598 60.763 61.300 0.102 0.000 1.151 145 I CB 1.271 39.380 38.000 0.182 0.000 1.293 145 I HN 0.498 nan 8.210 nan 0.000 0.458 146 A N 5.851 128.638 122.820 -0.055 0.000 2.346 146 A HA 0.867 5.187 4.320 0.000 0.000 0.313 146 A C -0.513 176.865 177.584 -0.344 0.000 1.140 146 A CA -0.592 51.349 52.037 -0.160 0.000 0.826 146 A CB 1.445 20.401 19.000 -0.074 0.000 1.332 146 A HN 0.342 nan 8.150 nan 0.000 0.457 147 V N 0.725 120.388 119.914 -0.419 0.000 2.785 147 V HA 0.508 4.628 4.120 0.000 0.000 0.300 147 V C 1.071 177.065 176.094 -0.167 0.000 1.062 147 V CA -0.125 61.956 62.300 -0.365 0.000 1.029 147 V CB 1.203 32.819 31.823 -0.345 0.000 1.024 147 V HN 1.187 nan 8.190 nan 0.000 0.477 148 A N 2.616 125.378 122.820 -0.097 0.000 2.498 148 A HA 0.227 4.547 4.320 0.000 0.000 0.239 148 A C 1.085 178.648 177.584 -0.035 0.000 1.068 148 A CA -0.191 51.818 52.037 -0.046 0.000 0.766 148 A CB -0.048 18.951 19.000 -0.002 0.000 1.003 148 A HN 0.973 nan 8.150 nan 0.000 0.497 149 E N 1.610 121.792 120.200 -0.030 0.000 2.058 149 E HA -0.175 4.175 4.350 0.000 0.000 0.194 149 E C 1.658 178.251 176.600 -0.011 0.000 0.997 149 E CA 1.768 58.155 56.400 -0.022 0.000 0.801 149 E CB -0.057 29.631 29.700 -0.018 0.000 0.746 149 E HN 0.631 nan 8.360 nan 0.000 0.450 150 K N 0.309 120.707 120.400 -0.004 0.000 2.057 150 K HA 0.026 4.346 4.320 0.000 0.000 0.207 150 K C 2.193 178.805 176.600 0.020 0.000 1.049 150 K CA 1.080 57.371 56.287 0.007 0.000 0.931 150 K CB -0.588 31.918 32.500 0.010 0.000 0.714 150 K HN 0.006 nan 8.250 nan 0.000 0.440 151 S N 1.308 117.032 115.700 0.041 0.000 2.522 151 S HA -0.055 4.415 4.470 0.000 0.000 0.227 151 S C 1.685 176.278 174.600 -0.011 0.000 0.986 151 S CA 0.537 58.774 58.200 0.061 0.000 0.929 151 S CB -0.116 63.189 63.200 0.174 0.000 0.769 151 S HN 0.389 nan 8.310 nan 0.000 0.529 152 R N 2.780 123.268 120.500 -0.020 0.000 2.193 152 R HA -0.026 4.314 4.340 0.000 0.000 0.229 152 R C 1.053 177.338 176.300 -0.026 0.000 1.110 152 R CA 1.519 57.600 56.100 -0.031 0.000 0.988 152 R CB -0.747 29.537 30.300 -0.026 0.000 0.871 152 R HN 0.448 nan 8.270 nan 0.000 0.458 153 N N 1.443 120.131 118.700 -0.021 0.000 2.295 153 N HA 0.062 4.802 4.740 0.000 0.000 0.221 153 N C 0.062 175.553 175.510 -0.030 0.000 1.129 153 N CA -0.121 52.917 53.050 -0.020 0.000 0.836 153 N CB 0.227 38.706 38.487 -0.013 0.000 1.040 153 N HN 0.220 nan 8.380 nan 0.000 0.494 154 L N 0.000 121.193 121.223 -0.050 0.000 2.949 154 L HA 0.000 4.340 4.340 0.000 0.000 0.249 154 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 154 L CB 0.000 41.970 42.059 -0.149 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502