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 2uv1_1_B DATA FIRST_RESID 59 DATA SEQUENCE YQQLAREEKE AELADDMEKG IPQHLFESLC IDHLQRHGAS KKSITRAFDD DATA SEQUENCE DVEFQERMAE HIRYMVETIA HHQVDIDSE 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 59 Y HA 0.000 nan 4.550 nan 0.000 0.201 59 Y C 0.000 175.900 175.900 0.000 0.000 1.272 59 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 59 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 60 Q N 0.234 120.096 119.800 0.103 0.000 2.079 60 Q HA -0.229 4.112 4.340 0.002 0.000 0.200 60 Q C 1.697 177.735 176.000 0.064 0.000 0.974 60 Q CA 1.892 57.736 55.803 0.068 0.000 0.840 60 Q CB 0.271 29.029 28.738 0.033 0.000 0.898 60 Q HN 0.457 nan 8.270 nan 0.000 0.430 61 Q N 0.036 119.876 119.800 0.066 0.000 2.172 61 Q HA -0.103 4.238 4.340 0.002 0.000 0.200 61 Q C 1.780 177.817 176.000 0.062 0.000 0.964 61 Q CA 0.717 56.554 55.803 0.057 0.000 0.855 61 Q CB -0.166 28.602 28.738 0.050 0.000 0.918 61 Q HN 0.326 nan 8.270 nan 0.000 0.444 62 L N -0.050 121.225 121.223 0.087 0.000 2.017 62 L HA -0.079 4.263 4.340 0.002 0.000 0.208 62 L C 1.902 178.792 176.870 0.033 0.000 1.073 62 L CA 2.215 57.091 54.840 0.059 0.000 0.745 62 L CB -1.008 41.089 42.059 0.065 0.000 0.894 62 L HN 0.167 nan 8.230 nan 0.000 0.432 63 A N -0.501 122.345 122.820 0.043 0.000 1.933 63 A HA -0.242 4.079 4.320 0.002 0.000 0.218 63 A C 2.545 180.141 177.584 0.020 0.000 1.175 63 A CA 1.770 53.822 52.037 0.025 0.000 0.628 63 A CB -0.660 18.360 19.000 0.034 0.000 0.814 63 A HN 0.524 nan 8.150 nan 0.000 0.444 64 R N -0.429 120.086 120.500 0.026 0.000 2.073 64 R HA -0.133 4.208 4.340 0.002 0.000 0.234 64 R C 1.953 178.267 176.300 0.024 0.000 1.134 64 R CA 1.555 57.668 56.100 0.021 0.000 0.952 64 R CB -0.219 30.096 30.300 0.026 0.000 0.850 64 R HN 0.499 nan 8.270 nan 0.000 0.433 65 E N 0.484 120.702 120.200 0.029 0.000 2.077 65 E HA -0.203 4.148 4.350 0.002 0.000 0.193 65 E C 1.854 178.460 176.600 0.009 0.000 0.989 65 E CA 0.886 57.301 56.400 0.024 0.000 0.800 65 E CB -0.123 29.588 29.700 0.019 0.000 0.746 65 E HN 0.412 nan 8.360 nan 0.000 0.452 66 E N 0.950 121.152 120.200 0.003 0.000 2.110 66 E HA -0.185 4.166 4.350 0.002 0.000 0.193 66 E C 2.074 178.672 176.600 -0.003 0.000 0.988 66 E CA 0.912 57.309 56.400 -0.005 0.000 0.804 66 E CB 0.030 29.723 29.700 -0.012 0.000 0.745 66 E HN 0.126 nan 8.360 nan 0.000 0.458 67 K N 0.938 121.338 120.400 0.001 0.000 2.026 67 K HA -0.163 4.158 4.320 0.002 0.000 0.208 67 K C 1.953 178.552 176.600 -0.001 0.000 1.048 67 K CA 1.498 57.784 56.287 -0.001 0.000 0.929 67 K CB 0.011 32.512 32.500 0.000 0.000 0.713 67 K HN 0.029 nan 8.250 nan 0.000 0.439 68 E N 0.020 120.223 120.200 0.005 0.000 2.049 68 E HA -0.262 4.090 4.350 0.002 0.000 0.198 68 E C 2.009 178.607 176.600 -0.003 0.000 1.007 68 E CA 1.420 57.824 56.400 0.008 0.000 0.809 68 E CB -0.234 29.486 29.700 0.033 0.000 0.749 68 E HN 0.502 nan 8.360 nan 0.000 0.450 69 A N 1.099 123.916 122.820 -0.005 0.000 1.902 69 A HA -0.248 4.074 4.320 0.002 0.000 0.217 69 A C 1.917 179.494 177.584 -0.011 0.000 1.181 69 A CA 1.671 53.701 52.037 -0.012 0.000 0.623 69 A CB -0.396 18.597 19.000 -0.012 0.000 0.818 69 A HN 0.195 nan 8.150 nan 0.000 0.443 70 E N -0.954 119.241 120.200 -0.009 0.000 2.107 70 E HA -0.096 4.256 4.350 0.002 0.000 0.191 70 E C 1.906 178.502 176.600 -0.007 0.000 0.982 70 E CA 0.787 57.183 56.400 -0.008 0.000 0.809 70 E CB -0.196 29.500 29.700 -0.007 0.000 0.756 70 E HN 0.455 nan 8.360 nan 0.000 0.459 71 L N 1.204 122.422 121.223 -0.007 0.000 2.013 71 L HA -0.236 4.106 4.340 0.002 0.000 0.212 71 L C 2.214 179.078 176.870 -0.010 0.000 1.073 71 L CA 2.179 57.014 54.840 -0.008 0.000 0.753 71 L CB -0.677 41.378 42.059 -0.008 0.000 0.890 71 L HN 0.076 nan 8.230 nan 0.000 0.432 72 A N -1.030 121.782 122.820 -0.015 0.000 1.908 72 A HA -0.247 4.075 4.320 0.002 0.000 0.218 72 A C 1.980 179.555 177.584 -0.015 0.000 1.181 72 A CA 1.923 53.947 52.037 -0.021 0.000 0.627 72 A CB -0.905 18.076 19.000 -0.032 0.000 0.818 72 A HN 0.534 nan 8.150 nan 0.000 0.445 73 D N 0.279 120.673 120.400 -0.011 0.000 2.123 73 D HA -0.135 4.507 4.640 0.002 0.000 0.196 73 D C 1.438 177.737 176.300 -0.002 0.000 0.992 73 D CA 1.546 55.542 54.000 -0.006 0.000 0.833 73 D CB -0.368 40.429 40.800 -0.005 0.000 0.954 73 D HN 0.408 nan 8.370 nan 0.000 0.455 74 D N -0.270 120.129 120.400 -0.002 0.000 2.084 74 D HA -0.094 4.548 4.640 0.002 0.000 0.194 74 D C 2.186 178.488 176.300 0.003 0.000 0.990 74 D CA 0.752 54.753 54.000 0.001 0.000 0.826 74 D CB -0.302 40.497 40.800 -0.000 0.000 0.971 74 D HN 0.229 nan 8.370 nan 0.000 0.453 75 M N 0.344 119.944 119.600 0.000 0.000 2.213 75 M HA -0.134 4.347 4.480 0.002 0.000 0.263 75 M C 2.079 178.384 176.300 0.009 0.000 1.062 75 M CA 0.999 56.300 55.300 0.002 0.000 1.105 75 M CB -0.171 32.427 32.600 -0.003 0.000 1.385 75 M HN 0.033 nan 8.290 nan 0.000 0.417 76 E N 0.626 120.830 120.200 0.007 0.000 2.209 76 E HA -0.193 4.159 4.350 0.002 0.000 0.196 76 E C 1.633 178.248 176.600 0.025 0.000 0.993 76 E CA 0.915 57.324 56.400 0.015 0.000 0.819 76 E CB 0.238 29.941 29.700 0.005 0.000 0.745 76 E HN 0.350 nan 8.360 nan 0.000 0.477 77 K N -0.700 119.712 120.400 0.020 0.000 2.288 77 K HA -0.029 4.293 4.320 0.002 0.000 0.201 77 K C 1.924 178.538 176.600 0.023 0.000 1.048 77 K CA 0.935 57.236 56.287 0.023 0.000 0.956 77 K CB -0.189 32.323 32.500 0.020 0.000 0.746 77 K HN 0.140 nan 8.250 nan 0.000 0.461 78 G N 0.821 109.632 108.800 0.018 0.000 2.744 78 G HA2 -0.027 3.935 3.960 0.002 0.000 0.211 78 G HA3 -0.027 3.935 3.960 0.002 0.000 0.211 78 G C 0.700 175.604 174.900 0.006 0.000 1.143 78 G CA 0.032 45.138 45.100 0.010 0.000 0.788 78 G HN 0.099 nan 8.290 nan 0.000 0.534 79 I N 1.998 122.590 120.570 0.038 0.000 2.954 79 I HA 0.252 4.423 4.170 0.002 0.000 0.312 79 I C -2.305 173.886 176.117 0.124 0.000 1.391 79 I CA -2.836 58.523 61.300 0.099 0.000 0.906 79 I CB 0.536 38.659 38.000 0.204 0.000 2.079 79 I HN -0.057 nan 8.210 nan 0.000 0.618 80 P HA 0.149 nan 4.420 nan 0.000 0.272 80 P C 0.618 177.939 177.300 0.034 0.000 1.240 80 P CA -0.097 62.993 63.100 -0.016 0.000 0.791 80 P CB 1.097 32.728 31.700 -0.115 0.000 0.978 81 Q N -0.048 119.835 119.800 0.137 0.000 2.224 81 Q HA -0.171 4.170 4.340 0.002 0.000 0.203 81 Q C 2.029 178.190 176.000 0.268 0.000 0.970 81 Q CA 1.212 57.201 55.803 0.311 0.000 0.865 81 Q CB -0.444 28.492 28.738 0.330 0.000 0.922 81 Q HN 0.686 nan 8.270 nan 0.000 0.445 82 H N -0.078 119.092 119.070 0.166 0.000 2.491 82 H HA -0.018 4.540 4.556 0.003 0.000 0.290 82 H C 1.786 177.084 175.328 -0.049 0.000 1.050 82 H CA 0.545 56.602 56.048 0.016 0.000 1.309 82 H CB -0.249 29.525 29.762 0.020 0.000 1.392 82 H HN 0.224 nan 8.280 nan 0.000 0.554 83 L N -0.267 120.767 121.223 -0.316 0.000 2.191 83 L HA -0.110 4.231 4.340 0.002 0.000 0.212 83 L C 1.956 178.636 176.870 -0.316 0.000 1.103 83 L CA 0.992 55.660 54.840 -0.286 0.000 0.769 83 L CB -0.411 41.398 42.059 -0.417 0.000 0.908 83 L HN 0.130 nan 8.230 nan 0.000 0.438 84 F N -0.451 119.433 119.950 -0.110 0.000 2.317 84 F HA -0.071 4.457 4.527 0.002 0.000 0.293 84 F C 2.594 178.220 175.800 -0.289 0.000 1.085 84 F CA 0.770 58.744 58.000 -0.044 0.000 1.390 84 F CB -0.246 38.865 39.000 0.186 0.000 1.077 84 F HN 0.021 nan 8.300 nan 0.000 0.517 85 E N 0.425 120.202 120.200 -0.705 0.000 2.070 85 E HA -0.224 4.127 4.350 0.002 0.000 0.197 85 E C 2.173 178.570 176.600 -0.337 0.000 1.004 85 E CA 1.892 57.629 56.400 -1.105 0.000 0.805 85 E CB -0.109 28.973 29.700 -1.031 0.000 0.744 85 E HN 0.273 nan 8.360 nan 0.000 0.451 86 S N 0.577 116.171 115.700 -0.177 0.000 2.368 86 S HA -0.163 4.308 4.470 0.002 0.000 0.225 86 S C 1.846 176.441 174.600 -0.008 0.000 1.030 86 S CA 0.873 59.035 58.200 -0.063 0.000 0.999 86 S CB -0.307 62.877 63.200 -0.028 0.000 0.844 86 S HN 0.226 nan 8.310 nan 0.000 0.459 87 L N 1.291 122.506 121.223 -0.013 0.000 2.042 87 L HA -0.138 4.203 4.340 0.002 0.000 0.210 87 L C 2.306 179.276 176.870 0.167 0.000 1.076 87 L CA 1.636 56.521 54.840 0.076 0.000 0.749 87 L CB -0.777 41.281 42.059 -0.002 0.000 0.893 87 L HN 0.362 nan 8.230 nan 0.000 0.432 88 C N -0.598 118.773 119.300 0.119 0.000 2.466 88 C HA -0.063 4.399 4.460 0.002 0.000 0.278 88 C C 2.670 177.736 174.990 0.127 0.000 1.288 88 C CA 0.579 59.695 59.018 0.162 0.000 1.722 88 C CB -0.858 27.018 27.740 0.227 0.000 2.017 88 C HN 0.668 nan 8.230 nan 0.000 0.488 89 I N 0.947 121.555 120.570 0.063 0.000 2.676 89 I HA -0.102 4.069 4.170 0.002 0.000 0.259 89 I C 1.150 177.287 176.117 0.032 0.000 1.194 89 I CA 2.016 63.342 61.300 0.044 0.000 1.473 89 I CB -0.905 37.103 38.000 0.012 0.000 1.096 89 I HN 0.194 nan 8.210 nan 0.000 0.443 90 D N 0.179 120.605 120.400 0.043 0.000 2.348 90 D HA -0.022 4.619 4.640 0.002 0.000 0.211 90 D C 1.381 177.549 176.300 -0.220 0.000 0.998 90 D CA 0.957 54.920 54.000 -0.062 0.000 0.873 90 D CB 0.087 40.865 40.800 -0.037 0.000 0.925 90 D HN 0.580 nan 8.370 nan 0.000 0.524 91 H N -1.578 117.527 119.070 0.059 0.000 3.400 91 H HA 0.340 4.898 4.556 0.003 0.000 0.251 91 H C 1.532 176.950 175.328 0.150 0.000 1.040 91 H CA 0.035 56.136 56.048 0.088 0.000 1.175 91 H CB 0.894 30.687 29.762 0.052 0.000 1.487 91 H HN -0.076 nan 8.280 nan 0.000 0.505 92 L N 0.243 121.595 121.223 0.216 0.000 2.529 92 L HA 0.063 4.404 4.340 0.002 0.000 0.223 92 L C 1.554 178.524 176.870 0.166 0.000 1.113 92 L CA 0.504 55.465 54.840 0.203 0.000 0.861 92 L CB 0.077 42.227 42.059 0.153 0.000 1.012 92 L HN 0.287 nan 8.230 nan 0.000 0.461 93 Q N -0.068 119.797 119.800 0.108 0.000 2.224 93 Q HA -0.093 4.248 4.340 0.002 0.000 0.203 93 Q C 1.682 177.694 176.000 0.020 0.000 0.970 93 Q CA 0.865 56.700 55.803 0.053 0.000 0.865 93 Q CB 0.209 28.960 28.738 0.022 0.000 0.922 93 Q HN 0.293 nan 8.270 nan 0.000 0.445 94 R N -0.380 120.127 120.500 0.011 0.000 2.310 94 R HA 0.046 4.387 4.340 0.002 0.000 0.202 94 R C 0.356 176.439 176.300 -0.361 0.000 0.933 94 R CA 0.584 56.587 56.100 -0.162 0.000 1.054 94 R CB 0.269 30.443 30.300 -0.210 0.000 0.985 94 R HN 0.382 nan 8.270 nan 0.000 0.489 95 H N -1.349 117.740 119.070 0.031 0.000 2.575 95 H HA 0.257 4.815 4.556 0.003 0.000 0.256 95 H C 0.692 176.037 175.328 0.029 0.000 1.162 95 H CA 0.510 56.578 56.048 0.034 0.000 0.969 95 H CB 1.201 30.991 29.762 0.047 0.000 1.796 95 H HN 0.347 nan 8.280 nan 0.000 0.607 96 G N 0.861 109.708 108.800 0.078 0.000 2.201 96 G HA2 -0.205 3.756 3.960 0.002 0.000 0.212 96 G HA3 -0.205 3.756 3.960 0.002 0.000 0.212 96 G C 0.381 175.309 174.900 0.047 0.000 0.994 96 G CA -0.099 45.032 45.100 0.052 0.000 0.644 96 G HN 0.591 nan 8.290 nan 0.000 0.508 97 A N 0.632 123.489 122.820 0.063 0.000 2.301 97 A HA 0.827 5.148 4.320 0.002 0.000 0.312 97 A C 0.684 178.292 177.584 0.040 0.000 1.182 97 A CA 0.782 52.850 52.037 0.051 0.000 0.826 97 A CB 0.846 19.887 19.000 0.069 0.000 1.134 97 A HN 1.839 nan 8.150 nan 0.000 0.501 98 S N 1.856 117.572 115.700 0.027 0.000 2.632 98 S HA 0.292 4.764 4.470 0.002 0.000 0.271 98 S C 1.011 175.628 174.600 0.028 0.000 1.260 98 S CA -0.115 58.098 58.200 0.022 0.000 1.010 98 S CB 1.196 64.404 63.200 0.013 0.000 0.965 98 S HN 0.761 nan 8.310 nan 0.000 0.534 99 K N 1.463 121.877 120.400 0.024 0.000 2.059 99 K HA -0.198 4.123 4.320 0.002 0.000 0.212 99 K C 2.039 178.656 176.600 0.029 0.000 1.050 99 K CA 1.928 58.230 56.287 0.026 0.000 0.927 99 K CB -0.289 32.221 32.500 0.015 0.000 0.714 99 K HN 0.680 nan 8.250 nan 0.000 0.447 100 K N 0.050 120.462 120.400 0.020 0.000 2.074 100 K HA -0.172 4.149 4.320 0.002 0.000 0.209 100 K C 2.282 178.892 176.600 0.017 0.000 1.048 100 K CA 1.909 58.207 56.287 0.018 0.000 0.926 100 K CB -0.219 32.287 32.500 0.010 0.000 0.713 100 K HN 0.346 nan 8.250 nan 0.000 0.444 101 S N 1.061 116.769 115.700 0.012 0.000 2.368 101 S HA -0.146 4.326 4.470 0.002 0.000 0.225 101 S C 2.043 176.639 174.600 -0.007 0.000 1.030 101 S CA 1.088 59.285 58.200 -0.005 0.000 0.999 101 S CB -0.590 62.607 63.200 -0.005 0.000 0.844 101 S HN 0.205 nan 8.310 nan 0.000 0.459 102 I N 1.809 122.404 120.570 0.043 0.000 2.252 102 I HA -0.133 4.038 4.170 0.002 0.000 0.245 102 I C 2.783 179.015 176.117 0.192 0.000 1.102 102 I CA 1.534 62.907 61.300 0.122 0.000 1.385 102 I CB -0.878 37.213 38.000 0.152 0.000 1.064 102 I HN 0.309 nan 8.210 nan 0.000 0.414 103 T N 0.031 114.659 114.554 0.123 0.000 2.857 103 T HA -0.126 4.225 4.350 0.002 0.000 0.266 103 T C 2.028 176.790 174.700 0.103 0.000 1.048 103 T CA 0.923 63.105 62.100 0.137 0.000 1.139 103 T CB -0.199 68.714 68.868 0.076 0.000 0.874 103 T HN 0.233 nan 8.240 nan 0.000 0.455 104 R N 0.802 121.323 120.500 0.036 0.000 2.083 104 R HA -0.112 4.229 4.340 0.002 0.000 0.237 104 R C 2.609 178.869 176.300 -0.066 0.000 1.137 104 R CA 1.566 57.663 56.100 -0.006 0.000 0.951 104 R CB -0.434 29.851 30.300 -0.025 0.000 0.851 104 R HN 0.378 nan 8.270 nan 0.000 0.434 105 A N 0.064 122.774 122.820 -0.183 0.000 1.877 105 A HA -0.166 4.155 4.320 0.002 0.000 0.216 105 A C 1.990 179.302 177.584 -0.454 0.000 1.186 105 A CA 1.375 53.084 52.037 -0.546 0.000 0.620 105 A CB -0.757 17.621 19.000 -1.036 0.000 0.822 105 A HN 0.372 nan 8.150 nan 0.000 0.443 106 F N -0.050 119.825 119.950 -0.125 0.000 2.234 106 F HA -0.084 4.444 4.527 0.002 0.000 0.299 106 F C 1.782 177.670 175.800 0.146 0.000 1.087 106 F CA 1.626 59.721 58.000 0.157 0.000 1.340 106 F CB 0.072 39.179 39.000 0.178 0.000 1.031 106 F HN 0.219 nan 8.300 nan 0.000 0.500 107 D N -1.460 119.073 120.400 0.223 0.000 2.431 107 D HA -0.009 4.632 4.640 0.002 0.000 0.227 107 D C 1.328 177.684 176.300 0.094 0.000 1.030 107 D CA 0.692 54.785 54.000 0.155 0.000 0.897 107 D CB -0.126 40.750 40.800 0.126 0.000 1.058 107 D HN 0.121 nan 8.370 nan 0.000 0.500 108 D N 0.033 120.469 120.400 0.060 0.000 2.388 108 D HA -0.019 4.623 4.640 0.002 0.000 0.208 108 D C 0.054 176.372 176.300 0.030 0.000 1.035 108 D CA 0.347 54.369 54.000 0.036 0.000 0.875 108 D CB 0.574 41.384 40.800 0.017 0.000 0.984 108 D HN 0.021 nan 8.370 nan 0.000 0.508 109 D N 1.041 121.459 120.400 0.029 0.000 2.467 109 D HA 0.071 4.712 4.640 0.002 0.000 0.220 109 D C 1.322 177.671 176.300 0.082 0.000 1.103 109 D CA -0.322 53.698 54.000 0.034 0.000 0.886 109 D CB 1.369 42.161 40.800 -0.015 0.000 1.025 109 D HN -0.249 nan 8.370 nan 0.000 0.514 110 V N 3.640 123.588 119.914 0.055 0.000 2.490 110 V HA -0.179 3.943 4.120 0.002 0.000 0.250 110 V C 2.319 178.435 176.094 0.037 0.000 1.061 110 V CA 1.559 63.888 62.300 0.047 0.000 1.064 110 V CB -0.464 31.377 31.823 0.030 0.000 0.670 110 V HN 0.574 nan 8.190 nan 0.000 0.461 111 E N -0.149 120.074 120.200 0.039 0.000 2.072 111 E HA -0.237 4.115 4.350 0.002 0.000 0.191 111 E C 2.032 178.642 176.600 0.017 0.000 0.985 111 E CA 1.331 57.743 56.400 0.020 0.000 0.801 111 E CB -0.201 29.512 29.700 0.021 0.000 0.750 111 E HN 0.545 nan 8.360 nan 0.000 0.452 112 F N 1.726 121.618 119.950 -0.097 0.000 2.095 112 F HA -0.237 4.292 4.527 0.002 0.000 0.298 112 F C 2.179 177.884 175.800 -0.158 0.000 1.104 112 F CA 1.914 59.822 58.000 -0.155 0.000 1.232 112 F CB -0.171 38.700 39.000 -0.215 0.000 0.987 112 F HN 0.052 nan 8.300 nan 0.000 0.475 113 Q N -0.094 119.692 119.800 -0.023 0.000 2.061 113 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 113 Q C 2.142 178.064 176.000 -0.130 0.000 0.984 113 Q CA 2.123 57.886 55.803 -0.068 0.000 0.846 113 Q CB -0.370 28.400 28.738 0.053 0.000 0.902 113 Q HN 0.553 nan 8.270 nan 0.000 0.421 114 E N 0.296 120.440 120.200 -0.092 0.000 2.072 114 E HA -0.128 4.224 4.350 0.002 0.000 0.191 114 E C 2.052 178.575 176.600 -0.128 0.000 0.985 114 E CA 0.697 57.047 56.400 -0.083 0.000 0.801 114 E CB 0.082 29.752 29.700 -0.049 0.000 0.750 114 E HN 0.200 nan 8.360 nan 0.000 0.452 115 R N -0.238 120.152 120.500 -0.184 0.000 2.148 115 R HA -0.030 4.311 4.340 0.002 0.000 0.223 115 R C 2.149 178.283 176.300 -0.277 0.000 1.088 115 R CA 0.733 56.711 56.100 -0.203 0.000 0.985 115 R CB -0.138 30.044 30.300 -0.198 0.000 0.880 115 R HN 0.171 nan 8.270 nan 0.000 0.451 116 M N 0.666 120.004 119.600 -0.436 0.000 2.099 116 M HA -0.034 4.447 4.480 0.002 0.000 0.262 116 M C 2.194 178.342 176.300 -0.253 0.000 1.067 116 M CA 1.687 56.705 55.300 -0.469 0.000 1.124 116 M CB -0.343 31.856 32.600 -0.669 0.000 1.353 116 M HN 0.109 nan 8.290 nan 0.000 0.410 117 A N -0.183 122.533 122.820 -0.174 0.000 1.940 117 A HA -0.233 4.088 4.320 0.002 0.000 0.219 117 A C 1.936 179.476 177.584 -0.073 0.000 1.176 117 A CA 2.284 54.264 52.037 -0.095 0.000 0.631 117 A CB -1.009 17.957 19.000 -0.056 0.000 0.814 117 A HN 0.687 nan 8.150 nan 0.000 0.446 118 E N -0.674 119.484 120.200 -0.070 0.000 2.107 118 E HA -0.198 4.154 4.350 0.002 0.000 0.191 118 E C 1.728 178.333 176.600 0.008 0.000 0.982 118 E CA 1.833 58.215 56.400 -0.031 0.000 0.809 118 E CB -0.733 28.946 29.700 -0.036 0.000 0.756 118 E HN 0.719 nan 8.360 nan 0.000 0.459 119 H N 0.079 119.092 119.070 -0.096 0.000 2.357 119 H HA 0.075 4.632 4.556 0.002 0.000 0.301 119 H C 1.845 177.178 175.328 0.008 0.000 1.082 119 H CA 2.113 58.138 56.048 -0.039 0.000 1.342 119 H CB -0.172 29.516 29.762 -0.124 0.000 1.389 119 H HN 0.231 nan 8.280 nan 0.000 0.511 120 I N -0.126 120.372 120.570 -0.119 0.000 2.163 120 I HA -0.280 3.892 4.170 0.002 0.000 0.243 120 I C 2.611 178.670 176.117 -0.096 0.000 1.085 120 I CA 1.532 62.748 61.300 -0.140 0.000 1.347 120 I CB -0.218 37.701 38.000 -0.135 0.000 1.044 120 I HN 0.203 nan 8.210 nan 0.000 0.408 121 R N 0.575 121.038 120.500 -0.062 0.000 2.096 121 R HA -0.256 4.085 4.340 0.002 0.000 0.235 121 R C 2.338 178.605 176.300 -0.054 0.000 1.127 121 R CA 1.748 57.822 56.100 -0.043 0.000 0.968 121 R CB -0.980 29.308 30.300 -0.020 0.000 0.861 121 R HN 0.442 nan 8.270 nan 0.000 0.440 122 Y N 0.339 120.535 120.300 -0.172 0.000 2.145 122 Y HA -0.197 4.354 4.550 0.002 0.000 0.286 122 Y C 1.902 177.679 175.900 -0.204 0.000 1.145 122 Y CA 2.304 60.291 58.100 -0.188 0.000 1.148 122 Y CB -0.311 38.018 38.460 -0.218 0.000 0.981 122 Y HN 0.043 nan 8.280 nan 0.000 0.507 123 M N -1.019 118.308 119.600 -0.455 0.000 2.106 123 M HA -0.243 4.238 4.480 0.002 0.000 0.259 123 M C 2.218 178.348 176.300 -0.283 0.000 1.068 123 M CA 1.908 56.958 55.300 -0.417 0.000 1.100 123 M CB -0.636 31.842 32.600 -0.203 0.000 1.351 123 M HN 0.283 nan 8.290 nan 0.000 0.404 124 V N 0.131 119.933 119.914 -0.187 0.000 2.548 124 V HA -0.203 3.919 4.120 0.002 0.000 0.249 124 V C 1.901 177.922 176.094 -0.122 0.000 1.055 124 V CA 1.824 64.059 62.300 -0.108 0.000 1.065 124 V CB -0.286 31.504 31.823 -0.055 0.000 0.681 124 V HN 0.457 nan 8.190 nan 0.000 0.462 125 E N -0.615 119.484 120.200 -0.168 0.000 2.106 125 E HA -0.168 4.183 4.350 0.002 0.000 0.192 125 E C 2.151 178.647 176.600 -0.174 0.000 0.984 125 E CA 1.786 58.099 56.400 -0.145 0.000 0.806 125 E CB -0.167 29.451 29.700 -0.136 0.000 0.750 125 E HN 0.609 nan 8.360 nan 0.000 0.458 126 T N 1.002 115.372 114.554 -0.306 0.000 2.812 126 T HA -0.054 4.297 4.350 0.002 0.000 0.264 126 T C 1.972 176.613 174.700 -0.098 0.000 1.042 126 T CA 0.720 62.647 62.100 -0.288 0.000 1.140 126 T CB -0.090 68.488 68.868 -0.484 0.000 0.870 126 T HN 0.094 nan 8.240 nan 0.000 0.445 127 I N 1.451 121.994 120.570 -0.046 0.000 2.315 127 I HA -0.099 4.073 4.170 0.002 0.000 0.248 127 I C 2.933 179.071 176.117 0.034 0.000 1.117 127 I CA 0.850 62.184 61.300 0.057 0.000 1.404 127 I CB -0.455 37.553 38.000 0.014 0.000 1.071 127 I HN 0.186 nan 8.210 nan 0.000 0.419 128 A N 0.363 123.176 122.820 -0.011 0.000 1.877 128 A HA -0.315 4.006 4.320 0.002 0.000 0.216 128 A C 2.203 179.786 177.584 -0.002 0.000 1.186 128 A CA 2.195 54.227 52.037 -0.007 0.000 0.620 128 A CB -0.998 17.992 19.000 -0.017 0.000 0.822 128 A HN 0.515 nan 8.150 nan 0.000 0.443 129 H N -0.771 118.222 119.070 -0.129 0.000 2.319 129 H HA -0.198 4.359 4.556 0.002 0.000 0.299 129 H C 1.897 177.135 175.328 -0.150 0.000 1.092 129 H CA 2.458 58.403 56.048 -0.173 0.000 1.302 129 H CB -0.470 29.125 29.762 -0.279 0.000 1.373 129 H HN 0.725 nan 8.280 nan 0.000 0.497 130 H N -1.367 117.660 119.070 -0.072 0.000 2.387 130 H HA -0.124 4.434 4.556 0.002 0.000 0.299 130 H C 2.278 177.535 175.328 -0.118 0.000 1.090 130 H CA 1.232 57.207 56.048 -0.122 0.000 1.332 130 H CB 0.170 29.908 29.762 -0.041 0.000 1.386 130 H HN 0.341 nan 8.280 nan 0.000 0.516 131 Q N 0.703 120.520 119.800 0.028 0.000 2.079 131 Q HA -0.088 4.253 4.340 0.002 0.000 0.200 131 Q C 2.184 178.162 176.000 -0.035 0.000 0.974 131 Q CA 1.325 57.127 55.803 -0.001 0.000 0.840 131 Q CB -0.234 28.505 28.738 0.002 0.000 0.898 131 Q HN 0.326 nan 8.270 nan 0.000 0.430 132 V N 0.934 120.808 119.914 -0.067 0.000 2.548 132 V HA -0.174 3.947 4.120 0.002 0.000 0.249 132 V C 1.580 177.615 176.094 -0.097 0.000 1.055 132 V CA 1.766 64.022 62.300 -0.072 0.000 1.065 132 V CB -0.604 31.181 31.823 -0.064 0.000 0.681 132 V HN 0.320 nan 8.190 nan 0.000 0.462 133 D N 0.364 120.666 120.400 -0.163 0.000 2.123 133 D HA -0.137 4.504 4.640 0.002 0.000 0.196 133 D C 1.988 178.249 176.300 -0.065 0.000 0.992 133 D CA 1.405 55.320 54.000 -0.141 0.000 0.833 133 D CB -0.191 40.495 40.800 -0.190 0.000 0.954 133 D HN 0.393 nan 8.370 nan 0.000 0.455 134 I N 0.654 121.197 120.570 -0.044 0.000 2.394 134 I HA -0.190 3.981 4.170 0.002 0.000 0.251 134 I C 1.184 177.287 176.117 -0.024 0.000 1.136 134 I CA 0.857 62.142 61.300 -0.025 0.000 1.425 134 I CB -0.005 37.986 38.000 -0.016 0.000 1.079 134 I HN -0.148 nan 8.210 nan 0.000 0.425 135 D N 0.126 120.509 120.400 -0.028 0.000 2.378 135 D HA -0.020 4.621 4.640 0.002 0.000 0.227 135 D C 1.034 177.321 176.300 -0.020 0.000 1.012 135 D CA 0.652 54.639 54.000 -0.022 0.000 0.905 135 D CB 0.140 40.927 40.800 -0.022 0.000 0.895 135 D HN 0.182 nan 8.370 nan 0.000 0.532 136 S N -0.570 115.116 115.700 -0.024 0.000 3.031 136 S HA 0.172 4.644 4.470 0.002 0.000 0.253 136 S C 0.407 174.997 174.600 -0.016 0.000 0.996 136 S CA -0.545 57.644 58.200 -0.020 0.000 1.098 136 S CB 1.402 64.587 63.200 -0.025 0.000 1.042 136 S HN 0.110 nan 8.310 nan 0.000 0.593 137 E N 0.000 120.191 120.200 -0.015 0.000 2.725 137 E HA 0.000 4.351 4.350 0.002 0.000 0.291 137 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 137 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440