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 3bbn_1_T DATA FIRST_RESID 80 DATA SEQUENCE AAAPTKKADS AAKRARQAEK RRVYNKSKKS EARTRMKKVL EALEGLKKKT DATA SEQUENCE DAQADEIVTV EKLIGEAYSA IDKAVKVKAL HKNTGARRKS RLARRKKAVE DATA SEQUENCE IH 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 80 A HA 0.000 nan 4.320 nan 0.000 0.244 80 A C 0.000 177.584 177.584 0.001 0.000 1.274 80 A CA 0.000 52.037 52.037 0.001 0.000 0.836 80 A CB 0.000 19.000 19.000 0.001 0.000 0.831 81 A N 0.200 123.020 122.820 0.001 0.000 2.304 81 A HA 0.797 5.117 4.320 -0.000 0.000 0.271 81 A C 0.680 178.264 177.584 0.001 0.000 1.091 81 A CA 0.279 52.316 52.037 0.001 0.000 0.812 81 A CB 0.248 19.248 19.000 0.001 0.000 1.056 81 A HN 2.520 nan 8.150 nan 0.000 0.489 82 A N 1.703 124.524 122.820 0.001 0.000 2.354 82 A HA 0.560 4.880 4.320 -0.000 0.000 0.269 82 A C -1.289 176.296 177.584 0.001 0.000 1.109 82 A CA -1.128 50.909 52.037 0.001 0.000 0.800 82 A CB -0.453 18.548 19.000 0.001 0.000 1.045 82 A HN 0.635 nan 8.150 nan 0.000 0.489 83 P HA -0.038 nan 4.420 nan 0.000 0.220 83 P C 0.726 178.026 177.300 0.001 0.000 1.148 83 P CA 1.412 64.513 63.100 0.001 0.000 0.803 83 P CB 0.199 31.899 31.700 0.001 0.000 0.782 84 T N -1.004 113.551 114.554 0.001 0.000 2.952 84 T HA 0.451 4.801 4.350 -0.000 0.000 0.286 84 T C -0.641 174.059 174.700 0.001 0.000 1.024 84 T CA -0.938 61.163 62.100 0.001 0.000 1.029 84 T CB 0.590 69.459 68.868 0.001 0.000 1.094 84 T HN -0.192 nan 8.240 nan 0.000 0.515 85 K N 2.987 123.388 120.400 0.001 0.000 2.205 85 K HA 0.595 4.915 4.320 -0.000 0.000 0.279 85 K C -0.478 176.122 176.600 0.001 0.000 1.027 85 K CA -0.561 55.727 56.287 0.001 0.000 0.932 85 K CB 0.540 33.041 32.500 0.001 0.000 1.032 85 K HN 0.558 nan 8.250 nan 0.000 0.466 86 K N 0.194 120.594 120.400 0.001 0.000 2.546 86 K HA 0.774 5.094 4.320 -0.000 0.000 0.264 86 K C -1.689 174.912 176.600 0.001 0.000 0.937 86 K CA -1.000 55.287 56.287 0.001 0.000 0.833 86 K CB 2.126 34.627 32.500 0.001 0.000 1.378 86 K HN 0.684 nan 8.250 nan 0.000 0.432 87 A N 2.053 124.874 122.820 0.001 0.000 2.456 87 A HA 0.336 4.656 4.320 -0.000 0.000 0.288 87 A C -1.394 176.191 177.584 0.001 0.000 1.042 87 A CA -0.836 51.202 52.037 0.001 0.000 0.738 87 A CB 0.959 19.960 19.000 0.001 0.000 1.266 87 A HN 0.704 nan 8.150 nan 0.000 0.407 88 D N 3.391 123.792 120.400 0.001 0.000 2.367 88 D HA 0.159 4.799 4.640 -0.000 0.000 0.255 88 D C 0.566 176.867 176.300 0.002 0.000 1.300 88 D CA 0.625 54.626 54.000 0.002 0.000 0.959 88 D CB 0.743 41.544 40.800 0.002 0.000 1.064 88 D HN 0.582 nan 8.370 nan 0.000 0.509 89 S N 0.780 116.481 115.700 0.002 0.000 2.457 89 S HA 0.264 4.734 4.470 -0.000 0.000 0.294 89 S C 1.029 175.631 174.600 0.002 0.000 1.201 89 S CA -0.829 57.372 58.200 0.002 0.000 1.112 89 S CB 1.555 64.757 63.200 0.002 0.000 1.018 89 S HN 0.419 nan 8.310 nan 0.000 0.511 90 A N 3.174 125.995 122.820 0.002 0.000 2.178 90 A HA 0.509 4.829 4.320 -0.000 0.000 0.211 90 A C 2.024 179.609 177.584 0.001 0.000 1.157 90 A CA 0.500 52.538 52.037 0.002 0.000 0.780 90 A CB -0.578 18.423 19.000 0.001 0.000 0.828 90 A HN 1.156 nan 8.150 nan 0.000 0.476 91 A N -0.223 122.597 122.820 0.001 0.000 2.169 91 A HA 0.081 4.401 4.320 -0.000 0.000 0.212 91 A C 1.936 179.520 177.584 0.001 0.000 1.153 91 A CA 1.161 53.197 52.037 -0.000 0.000 0.756 91 A CB -0.259 18.740 19.000 -0.001 0.000 0.813 91 A HN 0.448 nan 8.150 nan 0.000 0.471 92 K N -0.034 120.367 120.400 0.002 0.000 2.057 92 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 92 K C 1.786 178.390 176.600 0.005 0.000 1.050 92 K CA 0.820 57.109 56.287 0.004 0.000 0.935 92 K CB -0.120 32.382 32.500 0.004 0.000 0.715 92 K HN 0.265 nan 8.250 nan 0.000 0.439 93 R N -0.161 120.342 120.500 0.005 0.000 2.236 93 R HA 0.008 4.348 4.340 -0.000 0.000 0.208 93 R C 1.937 178.241 176.300 0.006 0.000 1.036 93 R CA 0.842 56.947 56.100 0.007 0.000 1.001 93 R CB 0.007 30.311 30.300 0.006 0.000 0.896 93 R HN 0.239 nan 8.270 nan 0.000 0.464 94 A N 0.693 123.515 122.820 0.003 0.000 1.943 94 A HA 0.003 4.323 4.320 -0.000 0.000 0.213 94 A C 2.109 179.692 177.584 -0.002 0.000 1.181 94 A CA 0.342 52.379 52.037 0.001 0.000 0.653 94 A CB -0.078 18.921 19.000 -0.001 0.000 0.833 94 A HN 0.113 nan 8.150 nan 0.000 0.451 95 R N -0.379 120.120 120.500 -0.002 0.000 2.092 95 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 95 R C 2.252 178.551 176.300 -0.002 0.000 1.119 95 R CA 1.470 57.567 56.100 -0.006 0.000 0.970 95 R CB -0.199 30.099 30.300 -0.004 0.000 0.864 95 R HN 0.632 nan 8.270 nan 0.000 0.440 96 Q N -0.432 119.372 119.800 0.006 0.000 2.230 96 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 96 Q C 1.923 177.934 176.000 0.019 0.000 0.963 96 Q CA 1.160 56.972 55.803 0.016 0.000 0.866 96 Q CB 0.167 28.917 28.738 0.020 0.000 0.931 96 Q HN 0.312 nan 8.270 nan 0.000 0.452 97 A N 0.744 123.571 122.820 0.012 0.000 2.016 97 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 97 A C 1.761 179.347 177.584 0.004 0.000 1.162 97 A CA 0.791 52.836 52.037 0.012 0.000 0.662 97 A CB 0.052 19.057 19.000 0.009 0.000 0.812 97 A HN 0.127 nan 8.150 nan 0.000 0.450 98 E N 0.017 120.212 120.200 -0.009 0.000 2.299 98 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 98 E C 1.439 178.008 176.600 -0.052 0.000 0.998 98 E CA 0.467 56.851 56.400 -0.027 0.000 0.851 98 E CB -0.043 29.639 29.700 -0.031 0.000 0.795 98 E HN 0.372 nan 8.360 nan 0.000 0.492 99 K N 0.561 120.937 120.400 -0.040 0.000 2.243 99 K HA 0.045 4.365 4.320 -0.000 0.000 0.201 99 K C 1.995 178.593 176.600 -0.003 0.000 1.051 99 K CA 0.396 56.642 56.287 -0.069 0.000 0.970 99 K CB 0.060 32.555 32.500 -0.008 0.000 0.755 99 K HN 0.040 nan 8.250 nan 0.000 0.465 100 R N 0.110 120.643 120.500 0.055 0.000 2.200 100 R HA 0.066 4.406 4.340 -0.000 0.000 0.208 100 R C 2.308 178.656 176.300 0.080 0.000 1.033 100 R CA 0.475 56.641 56.100 0.111 0.000 1.000 100 R CB 0.066 30.413 30.300 0.077 0.000 0.906 100 R HN 0.057 nan 8.270 nan 0.000 0.462 101 R N 0.478 120.991 120.500 0.022 0.000 2.066 101 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 101 R C 2.050 178.340 176.300 -0.015 0.000 1.122 101 R CA 0.762 56.867 56.100 0.007 0.000 0.974 101 R CB -0.171 30.124 30.300 -0.008 0.000 0.871 101 R HN 0.070 nan 8.270 nan 0.000 0.435 102 V N 0.561 120.422 119.914 -0.089 0.000 2.720 102 V HA -0.232 3.888 4.120 -0.000 0.000 0.256 102 V C 1.291 177.304 176.094 -0.134 0.000 1.082 102 V CA 1.667 63.874 62.300 -0.155 0.000 1.101 102 V CB -0.331 31.336 31.823 -0.260 0.000 0.693 102 V HN 0.395 nan 8.190 nan 0.000 0.479 103 Y N -0.470 119.828 120.300 -0.003 0.000 2.301 103 Y HA 0.001 4.551 4.550 0.000 0.000 0.295 103 Y C 2.517 178.413 175.900 -0.007 0.000 1.119 103 Y CA 1.133 59.231 58.100 -0.004 0.000 1.162 103 Y CB -0.025 38.433 38.460 -0.003 0.000 1.046 103 Y HN 0.272 nan 8.280 nan 0.000 0.538 104 N N 0.269 119.062 118.700 0.154 0.000 2.409 104 N HA -0.115 4.625 4.740 -0.000 0.000 0.179 104 N C 1.583 177.120 175.510 0.045 0.000 1.032 104 N CA 0.918 54.015 53.050 0.078 0.000 0.898 104 N CB -0.071 38.452 38.487 0.060 0.000 0.971 104 N HN 0.335 nan 8.380 nan 0.000 0.441 105 K N 0.961 121.382 120.400 0.035 0.000 2.137 105 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 105 K C 1.930 178.540 176.600 0.017 0.000 1.052 105 K CA 1.004 57.301 56.287 0.016 0.000 0.961 105 K CB 0.112 32.613 32.500 0.002 0.000 0.741 105 K HN 0.138 nan 8.250 nan 0.000 0.452 106 S N 0.491 116.208 115.700 0.027 0.000 2.447 106 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 106 S C 1.613 176.233 174.600 0.033 0.000 1.006 106 S CA 0.789 59.007 58.200 0.029 0.000 0.957 106 S CB -0.028 63.197 63.200 0.040 0.000 0.773 106 S HN 0.256 nan 8.310 nan 0.000 0.507 107 K N 0.709 121.133 120.400 0.039 0.000 2.323 107 K HA 0.203 4.523 4.320 -0.000 0.000 0.197 107 K C 2.096 178.702 176.600 0.011 0.000 1.043 107 K CA 0.406 56.709 56.287 0.025 0.000 0.997 107 K CB 0.046 32.562 32.500 0.026 0.000 0.807 107 K HN 0.398 nan 8.250 nan 0.000 0.497 108 K N 0.420 120.826 120.400 0.010 0.000 2.166 108 K HA 0.030 4.350 4.320 -0.000 0.000 0.201 108 K C 2.103 178.705 176.600 0.003 0.000 1.052 108 K CA 0.792 57.081 56.287 0.003 0.000 0.969 108 K CB 0.155 32.658 32.500 0.004 0.000 0.761 108 K HN -0.131 nan 8.250 nan 0.000 0.459 109 S N 0.592 116.296 115.700 0.005 0.000 2.453 109 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 109 S C 1.726 176.327 174.600 0.002 0.000 1.005 109 S CA 1.073 59.275 58.200 0.003 0.000 0.949 109 S CB -0.124 63.078 63.200 0.002 0.000 0.774 109 S HN 0.438 nan 8.310 nan 0.000 0.510 110 E N 0.336 120.539 120.200 0.004 0.000 2.076 110 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 110 E C 1.912 178.512 176.600 -0.000 0.000 0.979 110 E CA 0.807 57.209 56.400 0.003 0.000 0.807 110 E CB -0.267 29.438 29.700 0.008 0.000 0.761 110 E HN 0.566 nan 8.360 nan 0.000 0.454 111 A N 0.685 123.505 122.820 -0.000 0.000 2.209 111 A HA -0.039 4.281 4.320 -0.000 0.000 0.212 111 A C 1.906 179.487 177.584 -0.005 0.000 1.158 111 A CA 0.605 52.641 52.037 -0.002 0.000 0.742 111 A CB -0.156 18.843 19.000 -0.002 0.000 0.790 111 A HN 0.133 nan 8.150 nan 0.000 0.472 112 R N -1.870 118.628 120.500 -0.004 0.000 2.225 112 R HA 0.057 4.397 4.340 -0.000 0.000 0.194 112 R C 1.643 177.938 176.300 -0.008 0.000 0.957 112 R CA 1.157 57.254 56.100 -0.005 0.000 1.042 112 R CB -0.044 30.254 30.300 -0.003 0.000 1.004 112 R HN 0.417 nan 8.270 nan 0.000 0.509 113 T N 0.652 115.202 114.554 -0.007 0.000 2.937 113 T HA 0.060 4.410 4.350 -0.000 0.000 0.260 113 T C 1.728 176.421 174.700 -0.011 0.000 1.051 113 T CA 0.526 62.621 62.100 -0.008 0.000 1.141 113 T CB 0.110 68.975 68.868 -0.005 0.000 0.879 113 T HN 0.021 nan 8.240 nan 0.000 0.459 114 R N 0.878 121.370 120.500 -0.012 0.000 2.115 114 R HA 0.206 4.546 4.340 -0.000 0.000 0.226 114 R C 2.274 178.559 176.300 -0.026 0.000 1.100 114 R CA 0.675 56.765 56.100 -0.017 0.000 0.980 114 R CB -0.572 29.720 30.300 -0.014 0.000 0.875 114 R HN 0.413 nan 8.270 nan 0.000 0.445 115 M N 0.465 120.050 119.600 -0.024 0.000 2.200 115 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 115 M C 1.836 178.118 176.300 -0.030 0.000 1.066 115 M CA 1.517 56.798 55.300 -0.032 0.000 1.127 115 M CB 0.097 32.683 32.600 -0.024 0.000 1.379 115 M HN -0.227 nan 8.290 nan 0.000 0.420 116 K N 0.429 120.816 120.400 -0.022 0.000 2.288 116 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 116 K C 1.735 178.322 176.600 -0.021 0.000 1.048 116 K CA 1.117 57.392 56.287 -0.019 0.000 0.956 116 K CB 0.029 32.521 32.500 -0.014 0.000 0.746 116 K HN 0.059 nan 8.250 nan 0.000 0.461 117 K N -0.504 119.882 120.400 -0.023 0.000 2.228 117 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 117 K C 1.378 177.960 176.600 -0.031 0.000 1.051 117 K CA 0.893 57.166 56.287 -0.023 0.000 0.960 117 K CB 0.095 32.582 32.500 -0.021 0.000 0.743 117 K HN -0.013 nan 8.250 nan 0.000 0.458 118 V N 0.541 120.431 119.914 -0.040 0.000 2.535 118 V HA -0.068 4.052 4.120 -0.000 0.000 0.246 118 V C 2.026 178.091 176.094 -0.048 0.000 1.045 118 V CA 1.057 63.324 62.300 -0.054 0.000 1.058 118 V CB -0.309 31.467 31.823 -0.079 0.000 0.689 118 V HN 0.206 nan 8.190 nan 0.000 0.461 119 L N -0.131 121.068 121.223 -0.040 0.000 2.362 119 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 119 L C 2.338 179.193 176.870 -0.025 0.000 1.134 119 L CA 1.297 56.118 54.840 -0.032 0.000 0.807 119 L CB -0.338 41.705 42.059 -0.026 0.000 0.927 119 L HN 0.415 nan 8.230 nan 0.000 0.447 120 E N -0.499 119.687 120.200 -0.024 0.000 2.385 120 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 120 E C 2.060 178.647 176.600 -0.021 0.000 1.013 120 E CA 0.625 57.013 56.400 -0.020 0.000 0.866 120 E CB 0.175 29.865 29.700 -0.017 0.000 0.832 120 E HN 0.458 nan 8.360 nan 0.000 0.500 121 A N 0.453 123.257 122.820 -0.027 0.000 2.044 121 A HA 0.068 4.388 4.320 -0.000 0.000 0.213 121 A C 1.925 179.492 177.584 -0.029 0.000 1.169 121 A CA 0.272 52.292 52.037 -0.028 0.000 0.724 121 A CB -0.031 18.949 19.000 -0.033 0.000 0.840 121 A HN 0.100 nan 8.150 nan 0.000 0.463 122 L N -0.827 120.378 121.223 -0.031 0.000 2.375 122 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 122 L C 2.457 179.315 176.870 -0.021 0.000 1.108 122 L CA 0.964 55.786 54.840 -0.030 0.000 0.830 122 L CB -0.169 41.869 42.059 -0.035 0.000 0.959 122 L HN 0.491 nan 8.230 nan 0.000 0.457 123 E N 1.035 121.224 120.200 -0.019 0.000 2.051 123 E HA -0.131 4.219 4.350 -0.000 0.000 0.189 123 E C 1.969 178.562 176.600 -0.012 0.000 0.979 123 E CA 1.268 57.660 56.400 -0.013 0.000 0.803 123 E CB 0.020 29.713 29.700 -0.012 0.000 0.761 123 E HN 0.382 nan 8.360 nan 0.000 0.451 124 G N 1.165 109.957 108.800 -0.013 0.000 2.920 124 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.208 124 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.208 124 G C 0.876 175.769 174.900 -0.013 0.000 1.159 124 G CA -0.113 44.980 45.100 -0.012 0.000 0.784 124 G HN 0.358 nan 8.290 nan 0.000 0.535 125 L N 0.340 121.554 121.223 -0.016 0.000 3.755 125 L HA -0.107 4.233 4.340 -0.000 0.000 0.587 125 L C -0.728 176.131 176.870 -0.018 0.000 1.235 125 L CA 0.571 55.400 54.840 -0.019 0.000 0.876 125 L CB -1.137 40.912 42.059 -0.016 0.000 1.431 125 L HN 0.132 nan 8.230 nan 0.000 0.840 126 K N 2.747 123.135 120.400 -0.020 0.000 2.166 126 K HA 0.086 4.406 4.320 -0.000 0.000 0.273 126 K C 0.867 177.456 176.600 -0.019 0.000 1.095 126 K CA -0.043 56.233 56.287 -0.018 0.000 0.985 126 K CB 0.332 32.821 32.500 -0.019 0.000 1.172 126 K HN 0.270 nan 8.250 nan 0.000 0.401 127 K N 1.222 121.611 120.400 -0.017 0.000 2.514 127 K HA 0.077 4.397 4.320 -0.000 0.000 0.207 127 K C 0.106 176.699 176.600 -0.012 0.000 1.035 127 K CA -0.044 56.233 56.287 -0.016 0.000 1.113 127 K CB 0.307 32.796 32.500 -0.017 0.000 0.846 127 K HN 0.164 nan 8.250 nan 0.000 0.491 128 K N 1.552 121.945 120.400 -0.012 0.000 2.166 128 K HA 0.067 4.387 4.320 -0.000 0.000 0.273 128 K C -0.846 175.748 176.600 -0.008 0.000 1.095 128 K CA 0.244 56.526 56.287 -0.009 0.000 0.985 128 K CB 0.019 32.514 32.500 -0.009 0.000 1.172 128 K HN 0.009 nan 8.250 nan 0.000 0.401 129 T N 2.786 117.335 114.554 -0.007 0.000 2.806 129 T HA 0.118 4.468 4.350 -0.000 0.000 0.290 129 T C 0.488 175.185 174.700 -0.005 0.000 0.966 129 T CA -0.664 61.432 62.100 -0.006 0.000 1.060 129 T CB 1.047 69.911 68.868 -0.006 0.000 0.927 129 T HN 0.690 nan 8.240 nan 0.000 0.485 130 D N 0.480 120.877 120.400 -0.004 0.000 2.335 130 D HA 0.122 4.762 4.640 -0.000 0.000 0.284 130 D C 0.581 176.879 176.300 -0.003 0.000 1.096 130 D CA -0.341 53.657 54.000 -0.004 0.000 0.844 130 D CB 0.257 41.055 40.800 -0.004 0.000 1.454 130 D HN 0.529 nan 8.370 nan 0.000 0.526 131 A N 1.898 124.716 122.820 -0.003 0.000 2.309 131 A HA 0.321 4.641 4.320 -0.000 0.000 0.290 131 A C 1.214 178.797 177.584 -0.002 0.000 1.206 131 A CA -0.372 51.663 52.037 -0.002 0.000 0.850 131 A CB 0.789 19.788 19.000 -0.002 0.000 1.118 131 A HN 0.244 nan 8.150 nan 0.000 0.523 132 Q N 2.924 122.723 119.800 -0.001 0.000 2.391 132 Q HA 0.180 4.520 4.340 -0.000 0.000 0.211 132 Q C 1.527 177.526 176.000 -0.000 0.000 0.908 132 Q CA 0.840 56.643 55.803 -0.001 0.000 0.920 132 Q CB -0.007 28.730 28.738 -0.001 0.000 1.056 132 Q HN 0.681 nan 8.270 nan 0.000 0.523 133 A N 1.633 124.453 122.820 -0.000 0.000 1.854 133 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 133 A C 0.663 178.248 177.584 0.001 0.000 1.192 133 A CA 1.096 53.133 52.037 0.000 0.000 0.611 133 A CB -0.037 18.963 19.000 0.000 0.000 0.832 133 A HN 0.332 nan 8.150 nan 0.000 0.442 134 D N -0.055 120.346 120.400 0.001 0.000 2.492 134 D HA 0.278 4.918 4.640 -0.000 0.000 0.248 134 D C -0.748 175.552 176.300 0.000 0.000 1.101 134 D CA -0.221 53.780 54.000 0.001 0.000 0.840 134 D CB 1.122 41.923 40.800 0.002 0.000 1.209 134 D HN 0.592 nan 8.370 nan 0.000 0.524 135 E N 1.616 121.817 120.200 0.000 0.000 2.545 135 E HA 0.111 4.461 4.350 -0.000 0.000 0.271 135 E C 0.179 176.779 176.600 -0.001 0.000 1.508 135 E CA -0.389 56.011 56.400 -0.001 0.000 1.774 135 E CB -0.101 29.599 29.700 -0.001 0.000 1.460 135 E HN 0.223 nan 8.360 nan 0.000 0.449 136 I N 1.814 122.383 120.570 -0.001 0.000 2.379 136 I HA -0.000 4.170 4.170 -0.000 0.000 0.290 136 I C -0.326 175.789 176.117 -0.004 0.000 1.063 136 I CA -0.654 60.645 61.300 -0.000 0.000 1.351 136 I CB 1.188 39.189 38.000 0.002 0.000 1.410 136 I HN 0.152 nan 8.210 nan 0.000 0.505 137 V N 7.954 127.865 119.914 -0.006 0.000 2.555 137 V HA 0.090 4.210 4.120 -0.000 0.000 0.286 137 V C 1.511 177.597 176.094 -0.013 0.000 1.044 137 V CA 0.658 62.952 62.300 -0.010 0.000 1.026 137 V CB 1.213 33.028 31.823 -0.013 0.000 0.981 137 V HN 1.001 nan 8.190 nan 0.000 0.480 138 T N 3.153 117.698 114.554 -0.015 0.000 2.996 138 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 138 T C 1.504 176.189 174.700 -0.025 0.000 1.126 138 T CA 1.622 63.711 62.100 -0.018 0.000 1.103 138 T CB -0.090 68.768 68.868 -0.016 0.000 0.870 138 T HN 0.557 nan 8.240 nan 0.000 0.528 139 V N 0.543 120.441 119.914 -0.027 0.000 2.878 139 V HA 0.080 4.200 4.120 -0.000 0.000 0.250 139 V C 2.024 178.093 176.094 -0.042 0.000 1.075 139 V CA 1.113 63.392 62.300 -0.035 0.000 1.096 139 V CB -0.050 31.752 31.823 -0.034 0.000 0.724 139 V HN 0.357 nan 8.190 nan 0.000 0.467 140 E N -0.448 119.734 120.200 -0.030 0.000 2.476 140 E HA 0.008 4.358 4.350 -0.000 0.000 0.199 140 E C 1.746 178.335 176.600 -0.019 0.000 1.021 140 E CA 0.080 56.465 56.400 -0.024 0.000 0.907 140 E CB 0.412 30.110 29.700 -0.004 0.000 0.974 140 E HN 0.570 nan 8.360 nan 0.000 0.489 141 K N 1.058 121.446 120.400 -0.021 0.000 2.044 141 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 141 K C 1.967 178.552 176.600 -0.026 0.000 1.049 141 K CA 0.522 56.800 56.287 -0.014 0.000 0.945 141 K CB 0.136 32.629 32.500 -0.012 0.000 0.724 141 K HN 0.040 nan 8.250 nan 0.000 0.440 142 L N 1.052 122.250 121.223 -0.042 0.000 2.313 142 L HA -0.069 4.270 4.340 -0.000 0.000 0.214 142 L C 2.304 179.115 176.870 -0.098 0.000 1.119 142 L CA 0.088 54.895 54.840 -0.055 0.000 0.809 142 L CB -0.174 41.855 42.059 -0.050 0.000 0.933 142 L HN 0.266 nan 8.230 nan 0.000 0.449 143 I N 0.558 121.048 120.570 -0.133 0.000 2.761 143 I HA -0.080 4.090 4.170 -0.000 0.000 0.261 143 I C 2.284 178.210 176.117 -0.319 0.000 1.198 143 I CA 1.121 62.253 61.300 -0.279 0.000 1.482 143 I CB -0.744 37.092 38.000 -0.273 0.000 1.100 143 I HN 0.174 nan 8.210 nan 0.000 0.445 144 G N -0.160 108.591 108.800 -0.082 0.000 2.511 144 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 144 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 144 G C 1.481 176.413 174.900 0.055 0.000 1.133 144 G CA 0.065 45.208 45.100 0.070 0.000 0.792 144 G HN 0.419 nan 8.290 nan 0.000 0.539 145 E N 0.267 120.462 120.200 -0.009 0.000 2.250 145 E HA 0.167 4.517 4.350 -0.000 0.000 0.192 145 E C 2.752 179.343 176.600 -0.015 0.000 0.986 145 E CA 0.425 56.823 56.400 -0.002 0.000 0.849 145 E CB 0.103 29.794 29.700 -0.014 0.000 0.797 145 E HN 0.383 nan 8.360 nan 0.000 0.482 146 A N 0.578 123.351 122.820 -0.078 0.000 1.929 146 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 146 A C 1.766 179.330 177.584 -0.032 0.000 1.176 146 A CA 0.846 52.823 52.037 -0.101 0.000 0.628 146 A CB -0.667 18.211 19.000 -0.204 0.000 0.816 146 A HN 0.264 nan 8.150 nan 0.000 0.444 147 Y N -0.608 119.690 120.300 -0.003 0.000 2.181 147 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 147 Y C 3.105 179.002 175.900 -0.004 0.000 1.146 147 Y CA 1.115 59.214 58.100 -0.003 0.000 1.164 147 Y CB 0.005 38.464 38.460 -0.002 0.000 0.982 147 Y HN 0.389 nan 8.280 nan 0.000 0.515 148 S N -0.482 115.315 115.700 0.162 0.000 2.489 148 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 148 S C 1.913 176.544 174.600 0.052 0.000 0.995 148 S CA 0.712 58.963 58.200 0.085 0.000 0.934 148 S CB -0.243 62.995 63.200 0.064 0.000 0.771 148 S HN 0.424 nan 8.310 nan 0.000 0.522 149 A N 0.475 123.322 122.820 0.045 0.000 2.081 149 A HA 0.314 4.634 4.320 -0.000 0.000 0.214 149 A C 1.829 179.426 177.584 0.023 0.000 1.158 149 A CA 0.347 52.398 52.037 0.023 0.000 0.724 149 A CB -0.276 18.729 19.000 0.007 0.000 0.826 149 A HN 0.584 nan 8.150 nan 0.000 0.463 150 I N 0.461 121.056 120.570 0.042 0.000 2.494 150 I HA -0.119 4.051 4.170 -0.000 0.000 0.250 150 I C 1.824 177.959 176.117 0.029 0.000 1.112 150 I CA 1.349 62.672 61.300 0.039 0.000 1.438 150 I CB -0.294 37.746 38.000 0.066 0.000 1.111 150 I HN 0.426 nan 8.210 nan 0.000 0.431 151 D N 1.342 121.765 120.400 0.040 0.000 2.348 151 D HA -0.203 4.437 4.640 -0.000 0.000 0.216 151 D C 1.746 178.049 176.300 0.005 0.000 0.970 151 D CA 0.663 54.675 54.000 0.021 0.000 0.889 151 D CB -0.399 40.415 40.800 0.023 0.000 0.912 151 D HN 0.435 nan 8.370 nan 0.000 0.524 152 K N -0.007 120.396 120.400 0.005 0.000 2.400 152 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 152 K C 1.738 178.324 176.600 -0.022 0.000 1.033 152 K CA 0.583 56.867 56.287 -0.006 0.000 1.021 152 K CB 0.178 32.678 32.500 -0.000 0.000 0.808 152 K HN 0.112 nan 8.250 nan 0.000 0.505 153 A N 1.057 123.861 122.820 -0.027 0.000 2.195 153 A HA 0.144 4.464 4.320 -0.000 0.000 0.210 153 A C 1.899 179.424 177.584 -0.098 0.000 1.165 153 A CA 0.068 52.075 52.037 -0.051 0.000 0.806 153 A CB 0.036 19.015 19.000 -0.036 0.000 0.847 153 A HN 0.115 nan 8.150 nan 0.000 0.482 154 V N 0.137 120.006 119.914 -0.075 0.000 3.129 154 V HA -0.130 3.990 4.120 -0.000 0.000 0.259 154 V C 2.115 178.155 176.094 -0.092 0.000 1.116 154 V CA 1.669 63.913 62.300 -0.093 0.000 1.127 154 V CB -0.504 31.308 31.823 -0.018 0.000 0.742 154 V HN 0.510 nan 8.190 nan 0.000 0.474 155 K N 0.146 120.507 120.400 -0.065 0.000 2.062 155 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 155 K C 0.915 177.480 176.600 -0.058 0.000 1.051 155 K CA 0.884 57.147 56.287 -0.040 0.000 0.941 155 K CB -0.104 32.377 32.500 -0.031 0.000 0.719 155 K HN 0.401 nan 8.250 nan 0.000 0.440 156 V N 1.146 121.002 119.914 -0.097 0.000 3.556 156 V HA 0.073 4.193 4.120 -0.000 0.000 0.292 156 V C 0.762 176.739 176.094 -0.194 0.000 1.030 156 V CA -0.477 61.765 62.300 -0.095 0.000 1.009 156 V CB 0.935 32.718 31.823 -0.066 0.000 1.242 156 V HN 0.062 nan 8.190 nan 0.000 0.431 157 K N 0.207 120.550 120.400 -0.096 0.000 2.458 157 K HA 0.324 4.644 4.320 -0.000 0.000 0.194 157 K C 1.600 178.152 176.600 -0.080 0.000 1.024 157 K CA 0.682 56.941 56.287 -0.046 0.000 1.108 157 K CB -0.036 32.510 32.500 0.077 0.000 0.846 157 K HN 0.706 nan 8.250 nan 0.000 0.518 158 A N 0.678 123.423 122.820 -0.124 0.000 1.843 158 A HA 0.064 4.384 4.320 -0.000 0.000 0.213 158 A C 0.584 178.114 177.584 -0.090 0.000 1.202 158 A CA 0.808 52.803 52.037 -0.070 0.000 0.607 158 A CB 0.057 19.028 19.000 -0.048 0.000 0.847 158 A HN 0.232 nan 8.150 nan 0.000 0.445 159 L N -1.738 119.381 121.223 -0.173 0.000 2.341 159 L HA 0.593 4.933 4.340 -0.000 0.000 0.267 159 L C -0.299 176.402 176.870 -0.281 0.000 1.009 159 L CA -0.558 54.206 54.840 -0.127 0.000 0.819 159 L CB 1.905 43.926 42.059 -0.064 0.000 1.323 159 L HN 0.424 nan 8.230 nan 0.000 0.425 160 H N 0.856 119.933 119.070 0.012 0.000 4.010 160 H HA 0.469 5.025 4.556 -0.000 0.000 0.378 160 H C -0.776 174.558 175.328 0.010 0.000 1.639 160 H CA -0.774 55.280 56.048 0.010 0.000 1.137 160 H CB 1.024 30.791 29.762 0.008 0.000 1.373 160 H HN 0.446 nan 8.280 nan 0.000 0.737 161 K N 1.324 121.838 120.400 0.191 0.000 2.219 161 K HA 0.051 4.371 4.320 -0.000 0.000 0.258 161 K C -0.029 176.610 176.600 0.065 0.000 1.008 161 K CA 0.108 56.450 56.287 0.091 0.000 0.928 161 K CB 0.843 33.378 32.500 0.059 0.000 0.983 161 K HN 0.736 nan 8.250 nan 0.000 0.484 162 N N -0.858 117.869 118.700 0.044 0.000 2.624 162 N HA -0.247 4.493 4.740 -0.000 0.000 0.222 162 N C 0.644 176.175 175.510 0.036 0.000 0.908 162 N CA 2.754 55.824 53.050 0.033 0.000 1.919 162 N CB -1.557 36.946 38.487 0.027 0.000 0.893 162 N HN 0.812 nan 8.380 nan 0.000 0.549 163 T N -1.704 112.877 114.554 0.045 0.000 2.976 163 T HA 0.145 4.495 4.350 -0.000 0.000 0.257 163 T C 1.828 176.551 174.700 0.038 0.000 1.051 163 T CA 1.085 63.209 62.100 0.040 0.000 1.141 163 T CB -0.419 68.477 68.868 0.046 0.000 0.881 163 T HN 0.538 nan 8.240 nan 0.000 0.461 164 G N 0.735 109.560 108.800 0.042 0.000 2.598 164 G HA2 0.185 4.145 3.960 -0.000 0.000 0.215 164 G HA3 0.185 4.145 3.960 -0.000 0.000 0.215 164 G C 1.507 176.433 174.900 0.042 0.000 1.131 164 G CA 0.671 45.794 45.100 0.037 0.000 0.785 164 G HN 0.560 nan 8.290 nan 0.000 0.539 165 A N 0.248 123.092 122.820 0.039 0.000 2.044 165 A HA 0.323 4.643 4.320 -0.000 0.000 0.213 165 A C 2.215 179.824 177.584 0.041 0.000 1.169 165 A CA 1.093 53.152 52.037 0.037 0.000 0.724 165 A CB -0.076 18.940 19.000 0.027 0.000 0.840 165 A HN 0.233 nan 8.150 nan 0.000 0.463 166 R N 0.115 120.638 120.500 0.037 0.000 2.119 166 R HA 0.094 4.434 4.340 -0.000 0.000 0.222 166 R C 1.919 178.241 176.300 0.038 0.000 1.088 166 R CA 0.996 57.116 56.100 0.034 0.000 0.984 166 R CB -0.237 30.080 30.300 0.028 0.000 0.884 166 R HN 0.297 nan 8.270 nan 0.000 0.447 167 R N 0.144 120.668 120.500 0.040 0.000 2.189 167 R HA 0.013 4.353 4.340 -0.000 0.000 0.218 167 R C 1.503 177.838 176.300 0.058 0.000 1.074 167 R CA 0.936 57.059 56.100 0.038 0.000 0.991 167 R CB 0.018 30.337 30.300 0.032 0.000 0.883 167 R HN 0.241 nan 8.270 nan 0.000 0.457 168 K N -0.397 120.057 120.400 0.089 0.000 2.284 168 K HA 0.123 4.443 4.320 -0.000 0.000 0.198 168 K C 1.955 178.643 176.600 0.147 0.000 1.048 168 K CA 0.441 56.826 56.287 0.164 0.000 0.987 168 K CB 0.343 32.950 32.500 0.179 0.000 0.800 168 K HN -0.057 nan 8.250 nan 0.000 0.486 169 S N 1.322 117.075 115.700 0.087 0.000 2.406 169 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 169 S C 1.820 176.453 174.600 0.055 0.000 1.020 169 S CA 0.999 59.240 58.200 0.067 0.000 0.965 169 S CB -0.031 63.196 63.200 0.045 0.000 0.798 169 S HN 0.370 nan 8.310 nan 0.000 0.488 170 R N 1.067 121.593 120.500 0.042 0.000 2.119 170 R HA 0.186 4.526 4.340 -0.000 0.000 0.222 170 R C 1.873 178.184 176.300 0.018 0.000 1.088 170 R CA 0.805 56.921 56.100 0.027 0.000 0.984 170 R CB -0.570 29.741 30.300 0.018 0.000 0.884 170 R HN 0.290 nan 8.270 nan 0.000 0.447 171 L N 0.840 122.072 121.223 0.015 0.000 2.313 171 L HA 0.101 4.441 4.340 -0.000 0.000 0.214 171 L C 2.439 179.300 176.870 -0.015 0.000 1.119 171 L CA 0.821 55.647 54.840 -0.024 0.000 0.809 171 L CB -0.174 41.841 42.059 -0.074 0.000 0.933 171 L HN 0.371 nan 8.230 nan 0.000 0.449 172 A N -0.523 122.329 122.820 0.053 0.000 2.132 172 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 172 A C 2.344 179.964 177.584 0.060 0.000 1.154 172 A CA 0.473 52.567 52.037 0.095 0.000 0.753 172 A CB -0.246 18.862 19.000 0.180 0.000 0.826 172 A HN 0.282 nan 8.150 nan 0.000 0.469 173 R N 0.495 121.020 120.500 0.043 0.000 2.100 173 R HA -0.031 4.309 4.340 -0.000 0.000 0.220 173 R C 2.119 178.434 176.300 0.025 0.000 1.091 173 R CA 1.122 57.242 56.100 0.035 0.000 0.986 173 R CB -0.153 30.165 30.300 0.030 0.000 0.888 173 R HN 0.584 nan 8.270 nan 0.000 0.444 174 R N 0.870 121.378 120.500 0.013 0.000 2.299 174 R HA -0.005 4.335 4.340 -0.000 0.000 0.197 174 R C 1.505 177.803 176.300 -0.004 0.000 0.971 174 R CA 0.940 57.043 56.100 0.005 0.000 1.030 174 R CB -0.066 30.233 30.300 -0.002 0.000 0.932 174 R HN 0.217 nan 8.270 nan 0.000 0.477 175 K N 2.164 122.561 120.400 -0.006 0.000 2.314 175 K HA -0.023 4.297 4.320 -0.000 0.000 0.198 175 K C 1.507 178.098 176.600 -0.016 0.000 1.045 175 K CA 0.834 57.110 56.287 -0.018 0.000 0.988 175 K CB 0.154 32.639 32.500 -0.025 0.000 0.783 175 K HN 0.278 nan 8.250 nan 0.000 0.484 176 K N -0.259 120.144 120.400 0.005 0.000 2.354 176 K HA 0.300 4.620 4.320 -0.000 0.000 0.194 176 K C 1.972 178.595 176.600 0.039 0.000 1.045 176 K CA 0.446 56.739 56.287 0.010 0.000 1.026 176 K CB 0.411 32.935 32.500 0.041 0.000 0.866 176 K HN 0.085 nan 8.250 nan 0.000 0.530 177 A N 1.622 124.468 122.820 0.043 0.000 1.878 177 A HA 0.111 4.431 4.320 -0.000 0.000 0.213 177 A C 1.213 178.830 177.584 0.055 0.000 1.192 177 A CA 0.559 52.635 52.037 0.065 0.000 0.619 177 A CB -0.053 18.973 19.000 0.044 0.000 0.837 177 A HN 0.079 nan 8.150 nan 0.000 0.446 178 V N 1.459 121.384 119.914 0.018 0.000 2.125 178 V HA 0.381 4.501 4.120 -0.000 0.000 0.263 178 V C -0.281 175.796 176.094 -0.027 0.000 1.365 178 V CA -0.076 62.227 62.300 0.004 0.000 1.276 178 V CB -0.645 31.177 31.823 -0.001 0.000 1.350 178 V HN 0.549 nan 8.190 nan 0.000 0.487 179 E N 1.774 121.940 120.200 -0.056 0.000 2.372 179 E HA 0.479 4.829 4.350 -0.000 0.000 0.279 179 E C -1.564 174.912 176.600 -0.206 0.000 0.946 179 E CA -0.996 55.322 56.400 -0.136 0.000 0.769 179 E CB 2.808 32.395 29.700 -0.190 0.000 1.230 179 E HN 0.366 nan 8.360 nan 0.000 0.442 180 I N 3.089 123.559 120.570 -0.166 0.000 2.441 180 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 180 I C -0.525 175.470 176.117 -0.202 0.000 1.049 180 I CA 0.374 61.608 61.300 -0.110 0.000 1.381 180 I CB 0.283 38.260 38.000 -0.039 0.000 1.409 180 I HN 0.553 nan 8.210 nan 0.000 0.523 181 H N 0.000 119.072 119.070 0.003 0.000 2.539 181 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 181 H CA 0.000 56.050 56.048 0.004 0.000 1.023 181 H CB 0.000 29.764 29.762 0.004 0.000 1.292 181 H HN 0.000 nan 8.280 nan 0.000 0.496