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 3k7a_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.344 176.600 -0.426 0.000 0.988 72 K CA 0.000 56.193 56.287 -0.157 0.000 0.838 72 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 73 A N 1.278 123.405 122.820 -1.155 0.000 2.435 73 A HA -0.067 4.253 4.320 -0.000 0.000 0.686 73 A C -0.741 176.470 177.584 -0.623 0.000 0.138 73 A CA 0.157 51.508 52.037 -1.143 0.000 0.024 73 A CB -0.994 17.746 19.000 -0.432 0.000 3.974 73 A HN 0.228 nan 8.150 nan 0.000 0.548 74 I N 3.469 123.754 120.570 -0.476 0.000 2.607 74 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 74 I C -1.894 174.121 176.117 -0.171 0.000 1.129 74 I CA -1.960 59.191 61.300 -0.250 0.000 1.042 74 I CB 2.364 40.251 38.000 -0.188 0.000 1.242 74 I HN 0.745 nan 8.210 nan 0.000 0.421 75 P HA 0.013 nan 4.420 nan 0.000 0.270 75 P C 0.212 177.431 177.300 -0.134 0.000 1.227 75 P CA -0.263 62.769 63.100 -0.112 0.000 0.788 75 P CB 1.028 32.674 31.700 -0.089 0.000 0.926 76 K N 0.022 120.339 120.400 -0.138 0.000 2.281 76 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 76 K C 0.478 176.971 176.600 -0.178 0.000 1.046 76 K CA 1.048 57.221 56.287 -0.189 0.000 0.938 76 K CB 0.100 32.503 32.500 -0.163 0.000 0.737 76 K HN 0.469 nan 8.250 nan 0.000 0.458 77 D N -0.083 120.245 120.400 -0.120 0.000 2.437 77 D HA 0.055 4.695 4.640 -0.000 0.000 0.259 77 D C -0.016 176.239 176.300 -0.074 0.000 1.118 77 D CA -0.176 53.771 54.000 -0.089 0.000 1.017 77 D CB 1.223 41.985 40.800 -0.063 0.000 1.120 77 D HN 0.049 nan 8.370 nan 0.000 0.541 78 Q N -1.080 118.694 119.800 -0.044 0.000 2.452 78 Q HA -0.248 4.092 4.340 -0.000 0.000 0.248 78 Q C -0.235 175.759 176.000 -0.009 0.000 0.874 78 Q CA 0.699 56.488 55.803 -0.024 0.000 1.208 78 Q CB -1.085 27.633 28.738 -0.033 0.000 1.569 78 Q HN 0.198 nan 8.270 nan 0.000 0.579 79 R N 0.143 120.633 120.500 -0.017 0.000 2.296 79 R HA 0.344 4.684 4.340 -0.000 0.000 0.323 79 R C 0.899 177.292 176.300 0.155 0.000 1.067 79 R CA 0.856 56.974 56.100 0.030 0.000 0.946 79 R CB 0.495 30.719 30.300 -0.125 0.000 0.991 79 R HN 0.330 nan 8.270 nan 0.000 0.448 80 A N 2.887 125.821 122.820 0.189 0.000 2.140 80 A HA 0.120 4.440 4.320 -0.000 0.000 0.209 80 A C 0.515 178.225 177.584 0.210 0.000 1.181 80 A CA 0.199 52.337 52.037 0.169 0.000 0.824 80 A CB 0.265 19.327 19.000 0.103 0.000 0.879 80 A HN 0.649 nan 8.150 nan 0.000 0.480 81 T N 1.950 116.690 114.554 0.310 0.000 2.856 81 T HA 0.272 4.622 4.350 -0.000 0.000 0.306 81 T C 0.407 175.120 174.700 0.022 0.000 1.062 81 T CA 0.254 62.456 62.100 0.169 0.000 1.083 81 T CB 0.347 69.328 68.868 0.187 0.000 0.984 81 T HN 0.360 nan 8.240 nan 0.000 0.542 82 T N 4.855 119.340 114.554 -0.114 0.000 2.849 82 T HA 0.051 4.401 4.350 -0.000 0.000 0.289 82 T C -1.506 172.981 174.700 -0.354 0.000 1.010 82 T CA -0.792 61.233 62.100 -0.126 0.000 1.161 82 T CB 0.297 69.113 68.868 -0.087 0.000 0.989 82 T HN 0.404 nan 8.240 nan 0.000 0.523 83 P HA 0.048 nan 4.420 nan 0.000 0.231 83 P C -0.295 176.898 177.300 -0.178 0.000 1.168 83 P CA 0.523 63.541 63.100 -0.137 0.000 0.779 83 P CB 0.112 31.884 31.700 0.120 0.000 0.844 84 Y N -0.199 119.994 120.300 -0.180 0.000 2.336 84 Y HA 0.240 4.790 4.550 -0.000 0.000 0.335 84 Y C 1.142 176.942 175.900 -0.167 0.000 1.046 84 Y CA -0.974 57.049 58.100 -0.128 0.000 1.198 84 Y CB 0.008 38.417 38.460 -0.084 0.000 1.182 84 Y HN -0.129 nan 8.280 nan 0.000 0.502 85 M N 4.483 124.061 119.600 -0.035 0.000 2.303 85 M HA 0.029 4.509 4.480 -0.000 0.000 0.350 85 M C 0.532 176.825 176.300 -0.011 0.000 1.518 85 M CA 0.061 55.331 55.300 -0.051 0.000 1.070 85 M CB 0.295 32.873 32.600 -0.036 0.000 1.910 85 M HN 0.887 nan 8.290 nan 0.000 0.458 86 T N 2.772 117.314 114.554 -0.020 0.000 2.903 86 T HA 0.098 4.448 4.350 -0.000 0.000 0.314 86 T C 1.090 175.769 174.700 -0.036 0.000 1.078 86 T CA 0.116 62.217 62.100 0.001 0.000 1.114 86 T CB 0.708 69.621 68.868 0.076 0.000 0.987 86 T HN 0.900 nan 8.240 nan 0.000 0.548 87 K N 1.635 121.951 120.400 -0.140 0.000 2.097 87 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 87 K C 1.683 178.154 176.600 -0.215 0.000 1.049 87 K CA 1.534 57.684 56.287 -0.229 0.000 0.933 87 K CB -0.624 31.658 32.500 -0.363 0.000 0.717 87 K HN 0.774 nan 8.250 nan 0.000 0.442 88 Y N 1.965 122.262 120.300 -0.006 0.000 2.200 88 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 88 Y C 2.314 178.213 175.900 -0.002 0.000 1.137 88 Y CA 1.422 59.520 58.100 -0.004 0.000 1.163 88 Y CB -0.157 38.300 38.460 -0.006 0.000 0.988 88 Y HN 0.178 nan 8.280 nan 0.000 0.518 89 E N 0.347 120.634 120.200 0.144 0.000 2.038 89 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 89 E C 2.219 178.847 176.600 0.047 0.000 1.000 89 E CA 1.680 58.127 56.400 0.078 0.000 0.803 89 E CB -0.241 29.486 29.700 0.045 0.000 0.750 89 E HN 0.489 nan 8.360 nan 0.000 0.448 90 R N 0.901 121.413 120.500 0.021 0.000 2.189 90 R HA 0.000 4.340 4.340 -0.000 0.000 0.223 90 R C 2.051 178.358 176.300 0.012 0.000 1.092 90 R CA 1.311 57.417 56.100 0.010 0.000 0.989 90 R CB -0.214 30.081 30.300 -0.007 0.000 0.876 90 R HN 0.099 nan 8.270 nan 0.000 0.457 91 A N 1.011 123.840 122.820 0.014 0.000 1.968 91 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 91 A C 2.243 179.850 177.584 0.038 0.000 1.169 91 A CA 1.110 53.160 52.037 0.021 0.000 0.638 91 A CB -0.435 18.580 19.000 0.024 0.000 0.812 91 A HN 0.411 nan 8.150 nan 0.000 0.446 92 R N -0.398 120.133 120.500 0.052 0.000 2.075 92 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 92 R C 1.944 178.267 176.300 0.038 0.000 1.114 92 R CA 1.115 57.242 56.100 0.046 0.000 0.972 92 R CB -0.303 30.027 30.300 0.051 0.000 0.869 92 R HN 0.530 nan 8.270 nan 0.000 0.437 93 I N 1.087 121.680 120.570 0.038 0.000 2.091 93 I HA -0.361 3.808 4.170 -0.000 0.000 0.239 93 I C 2.213 178.351 176.117 0.035 0.000 1.061 93 I CA 1.508 62.830 61.300 0.037 0.000 1.317 93 I CB -0.328 37.693 38.000 0.035 0.000 1.031 93 I HN 0.254 nan 8.210 nan 0.000 0.401 94 L N 0.354 121.595 121.223 0.029 0.000 2.079 94 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 94 L C 2.668 179.554 176.870 0.026 0.000 1.081 94 L CA 1.576 56.432 54.840 0.027 0.000 0.752 94 L CB -1.175 40.895 42.059 0.019 0.000 0.896 94 L HN 0.358 nan 8.230 nan 0.000 0.433 95 G N -0.861 107.954 108.800 0.026 0.000 2.421 95 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 95 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 95 G C 1.572 176.487 174.900 0.026 0.000 1.171 95 G CA 1.268 46.383 45.100 0.024 0.000 0.775 95 G HN 0.258 nan 8.290 nan 0.000 0.543 96 T N 0.436 115.008 114.554 0.030 0.000 2.643 96 T HA -0.117 4.233 4.350 -0.000 0.000 0.264 96 T C 2.451 177.174 174.700 0.038 0.000 1.045 96 T CA 1.593 63.712 62.100 0.032 0.000 1.155 96 T CB -0.147 68.742 68.868 0.034 0.000 0.863 96 T HN 0.239 nan 8.240 nan 0.000 0.420 97 R N 1.442 121.970 120.500 0.045 0.000 2.105 97 R HA 0.057 4.397 4.340 -0.000 0.000 0.239 97 R C 2.337 178.661 176.300 0.040 0.000 1.135 97 R CA 1.626 57.760 56.100 0.057 0.000 0.967 97 R CB -0.869 29.473 30.300 0.069 0.000 0.861 97 R HN 0.362 nan 8.270 nan 0.000 0.442 98 A N 0.142 122.980 122.820 0.030 0.000 1.972 98 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 98 A C 2.007 179.600 177.584 0.015 0.000 1.169 98 A CA 1.374 53.423 52.037 0.020 0.000 0.635 98 A CB -0.560 18.450 19.000 0.017 0.000 0.810 98 A HN 0.379 nan 8.150 nan 0.000 0.446 99 L N -0.346 120.887 121.223 0.018 0.000 2.109 99 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 99 L C 2.388 179.266 176.870 0.012 0.000 1.086 99 L CA 2.020 56.868 54.840 0.014 0.000 0.760 99 L CB -0.549 41.519 42.059 0.015 0.000 0.910 99 L HN 0.486 nan 8.230 nan 0.000 0.437 100 Q N -0.429 119.383 119.800 0.020 0.000 2.046 100 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 100 Q C 2.222 178.221 176.000 -0.002 0.000 0.975 100 Q CA 2.132 57.945 55.803 0.017 0.000 0.836 100 Q CB -0.263 28.499 28.738 0.040 0.000 0.896 100 Q HN 0.560 nan 8.270 nan 0.000 0.428 101 I N 0.850 121.418 120.570 -0.004 0.000 2.286 101 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 101 I C 2.453 178.558 176.117 -0.019 0.000 1.115 101 I CA 1.247 62.533 61.300 -0.023 0.000 1.392 101 I CB -0.413 37.576 38.000 -0.017 0.000 1.065 101 I HN 0.185 nan 8.210 nan 0.000 0.418 102 S N 0.406 116.101 115.700 -0.008 0.000 2.547 102 S HA 0.000 4.470 4.470 -0.000 0.000 0.235 102 S C 1.366 175.961 174.600 -0.008 0.000 0.980 102 S CA 0.631 58.826 58.200 -0.007 0.000 0.941 102 S CB -0.149 63.050 63.200 -0.002 0.000 0.763 102 S HN 0.376 nan 8.310 nan 0.000 0.532 103 M N 1.795 121.389 119.600 -0.010 0.000 2.959 103 M HA 0.318 4.798 4.480 -0.000 0.000 0.337 103 M C -0.370 175.919 176.300 -0.017 0.000 1.220 103 M CA -0.158 55.136 55.300 -0.010 0.000 0.893 103 M CB -0.170 32.428 32.600 -0.004 0.000 1.322 103 M HN 0.190 nan 8.290 nan 0.000 0.519 104 N N 0.588 119.273 118.700 -0.024 0.000 2.708 104 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 104 N C -0.024 175.457 175.510 -0.048 0.000 1.097 104 N CA 0.905 53.935 53.050 -0.034 0.000 0.710 104 N CB -0.996 37.476 38.487 -0.026 0.000 1.032 104 N HN 0.599 nan 8.380 nan 0.000 0.551 105 A N 0.437 123.223 122.820 -0.056 0.000 2.322 105 A HA 0.577 4.897 4.320 -0.000 0.000 0.269 105 A C -1.841 175.648 177.584 -0.160 0.000 1.094 105 A CA -0.984 51.006 52.037 -0.080 0.000 0.807 105 A CB 0.308 19.278 19.000 -0.050 0.000 1.047 105 A HN -0.033 nan 8.150 nan 0.000 0.487 106 P HA 0.271 nan 4.420 nan 0.000 0.267 106 P C -0.849 176.054 177.300 -0.663 0.000 1.205 106 P CA -0.060 62.818 63.100 -0.370 0.000 0.765 106 P CB 0.593 32.078 31.700 -0.359 0.000 0.828 107 V N 4.855 124.485 119.914 -0.474 0.000 2.364 107 V HA 0.147 4.267 4.120 -0.000 0.000 0.272 107 V C 0.765 176.629 176.094 -0.384 0.000 1.036 107 V CA -0.054 62.000 62.300 -0.409 0.000 0.880 107 V CB -0.001 31.719 31.823 -0.172 0.000 0.991 107 V HN 0.457 nan 8.190 nan 0.000 0.460 108 F N 3.474 123.426 119.950 0.004 0.000 2.804 108 F HA 0.229 4.756 4.527 -0.000 0.000 0.303 108 F C 0.603 176.405 175.800 0.003 0.000 1.154 108 F CA 0.147 58.150 58.000 0.004 0.000 1.401 108 F CB 0.027 39.030 39.000 0.004 0.000 1.106 108 F HN 0.253 nan 8.300 nan 0.000 0.568 109 V N -0.554 119.416 119.914 0.093 0.000 2.962 109 V HA 0.163 4.283 4.120 -0.000 0.000 0.313 109 V C -0.544 175.565 176.094 0.026 0.000 1.099 109 V CA -1.333 61.006 62.300 0.065 0.000 0.971 109 V CB 2.467 34.327 31.823 0.061 0.000 1.028 109 V HN -0.108 nan 8.190 nan 0.000 0.430 110 D N 2.467 122.882 120.400 0.025 0.000 2.317 110 D HA 0.278 4.918 4.640 -0.000 0.000 0.252 110 D C -0.865 175.440 176.300 0.008 0.000 1.174 110 D CA -0.297 53.710 54.000 0.012 0.000 0.866 110 D CB 1.398 42.206 40.800 0.013 0.000 1.127 110 D HN 0.212 nan 8.370 nan 0.000 0.467 111 L N 4.217 125.441 121.223 0.001 0.000 2.363 111 L HA 0.085 4.425 4.340 -0.000 0.000 0.286 111 L C 1.732 178.602 176.870 0.000 0.000 1.106 111 L CA 0.183 55.022 54.840 -0.001 0.000 0.859 111 L CB 0.516 42.571 42.059 -0.007 0.000 1.223 111 L HN 0.452 nan 8.230 nan 0.000 0.446 112 E N 2.614 122.816 120.200 0.003 0.000 2.526 112 E HA -0.085 4.265 4.350 -0.000 0.000 0.205 112 E C 1.057 177.658 176.600 0.001 0.000 1.104 112 E CA 0.685 57.086 56.400 0.003 0.000 0.899 112 E CB 0.086 29.788 29.700 0.004 0.000 0.838 112 E HN 0.947 nan 8.360 nan 0.000 0.564 113 G N 0.568 109.368 108.800 -0.001 0.000 2.276 113 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.177 113 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.177 113 G C -0.267 174.631 174.900 -0.002 0.000 1.017 113 G CA -0.507 44.592 45.100 -0.002 0.000 0.750 113 G HN 0.117 nan 8.290 nan 0.000 0.506 114 E N 0.174 120.373 120.200 -0.002 0.000 2.371 114 E HA 0.606 4.956 4.350 -0.000 0.000 0.257 114 E C 0.730 177.327 176.600 -0.005 0.000 1.134 114 E CA 0.629 57.028 56.400 -0.002 0.000 0.919 114 E CB 1.262 30.961 29.700 -0.001 0.000 1.025 114 E HN 0.181 nan 8.360 nan 0.000 0.438 115 T N -0.892 113.659 114.554 -0.005 0.000 3.236 115 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 115 T C 0.055 174.751 174.700 -0.006 0.000 0.912 115 T CA -0.259 61.837 62.100 -0.007 0.000 0.946 115 T CB 0.138 69.002 68.868 -0.006 0.000 1.241 115 T HN 0.437 nan 8.240 nan 0.000 0.513 116 D N 3.833 124.231 120.400 -0.004 0.000 2.450 116 D HA 0.114 4.754 4.640 -0.000 0.000 0.247 116 D C -1.168 175.131 176.300 -0.002 0.000 1.162 116 D CA -1.621 52.377 54.000 -0.002 0.000 0.879 116 D CB 1.315 42.115 40.800 -0.000 0.000 1.163 116 D HN 0.021 nan 8.370 nan 0.000 0.472 117 P HA -0.179 nan 4.420 nan 0.000 0.216 117 P C 1.485 178.788 177.300 0.006 0.000 1.150 117 P CA 0.591 63.691 63.100 -0.001 0.000 0.837 117 P CB 0.149 31.848 31.700 -0.001 0.000 0.786 118 L N 0.263 121.490 121.223 0.006 0.000 1.988 118 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 118 L C 2.754 179.630 176.870 0.010 0.000 1.071 118 L CA 1.853 56.698 54.840 0.010 0.000 0.744 118 L CB -1.460 40.603 42.059 0.008 0.000 0.893 118 L HN -0.278 nan 8.230 nan 0.000 0.433 119 R N 0.112 120.616 120.500 0.007 0.000 2.113 119 R HA -0.212 4.128 4.340 -0.000 0.000 0.244 119 R C 2.146 178.451 176.300 0.009 0.000 1.142 119 R CA 2.472 58.576 56.100 0.006 0.000 0.953 119 R CB -0.855 29.447 30.300 0.003 0.000 0.860 119 R HN 0.598 nan 8.270 nan 0.000 0.438 120 I N -0.261 120.314 120.570 0.008 0.000 2.113 120 I HA -0.286 3.884 4.170 -0.000 0.000 0.238 120 I C 2.320 178.450 176.117 0.022 0.000 1.070 120 I CA 1.513 62.819 61.300 0.010 0.000 1.332 120 I CB -0.623 37.378 38.000 0.002 0.000 1.044 120 I HN 0.328 nan 8.210 nan 0.000 0.402 121 A N 0.563 123.398 122.820 0.024 0.000 2.032 121 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 121 A C 2.316 179.921 177.584 0.036 0.000 1.165 121 A CA 1.870 53.929 52.037 0.037 0.000 0.645 121 A CB -0.649 18.371 19.000 0.035 0.000 0.807 121 A HN 0.449 nan 8.150 nan 0.000 0.453 122 M N -1.566 118.048 119.600 0.025 0.000 2.288 122 M HA -0.053 4.427 4.480 -0.000 0.000 0.266 122 M C 2.207 178.519 176.300 0.021 0.000 1.072 122 M CA 1.618 56.930 55.300 0.020 0.000 1.132 122 M CB -0.259 32.348 32.600 0.013 0.000 1.386 122 M HN 0.444 nan 8.290 nan 0.000 0.432 123 K N 1.121 121.535 120.400 0.023 0.000 2.025 123 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 123 K C 1.679 178.301 176.600 0.036 0.000 1.049 123 K CA 1.355 57.657 56.287 0.025 0.000 0.933 123 K CB 0.077 32.590 32.500 0.022 0.000 0.714 123 K HN 0.283 nan 8.250 nan 0.000 0.438 124 E N 0.431 120.662 120.200 0.050 0.000 2.130 124 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 124 E C 1.982 178.614 176.600 0.054 0.000 0.998 124 E CA 1.272 57.716 56.400 0.074 0.000 0.806 124 E CB -0.074 29.693 29.700 0.112 0.000 0.738 124 E HN 0.251 nan 8.360 nan 0.000 0.459 125 L N 0.265 121.512 121.223 0.039 0.000 2.131 125 L HA 0.022 4.362 4.340 -0.000 0.000 0.206 125 L C 2.157 179.036 176.870 0.016 0.000 1.087 125 L CA 1.319 56.174 54.840 0.025 0.000 0.767 125 L CB -0.159 41.913 42.059 0.021 0.000 0.917 125 L HN -0.008 nan 8.230 nan 0.000 0.441 126 A N -0.954 121.876 122.820 0.017 0.000 2.178 126 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 126 A C 1.595 179.186 177.584 0.012 0.000 1.157 126 A CA 1.498 53.542 52.037 0.012 0.000 0.689 126 A CB -0.417 18.590 19.000 0.012 0.000 0.787 126 A HN 0.637 nan 8.150 nan 0.000 0.465 127 E N -0.917 119.294 120.200 0.018 0.000 2.887 127 E HA 0.165 4.515 4.350 -0.000 0.000 0.206 127 E C -0.616 175.991 176.600 0.012 0.000 0.983 127 E CA -0.435 55.975 56.400 0.016 0.000 1.141 127 E CB 0.215 29.930 29.700 0.024 0.000 1.061 127 E HN 0.422 nan 8.360 nan 0.000 0.468 128 K N 1.547 121.951 120.400 0.007 0.000 3.139 128 K HA -0.240 4.080 4.320 -0.000 0.000 0.261 128 K C -0.352 176.239 176.600 -0.015 0.000 0.895 128 K CA 0.805 57.091 56.287 -0.002 0.000 0.664 128 K CB -0.814 31.682 32.500 -0.006 0.000 1.388 128 K HN 0.155 nan 8.250 nan 0.000 0.472 129 K N 0.866 121.262 120.400 -0.005 0.000 3.174 129 K HA 0.293 4.613 4.320 -0.000 0.000 0.207 129 K C -0.294 176.274 176.600 -0.055 0.000 1.190 129 K CA -0.172 56.091 56.287 -0.040 0.000 1.054 129 K CB 0.549 33.060 32.500 0.018 0.000 1.154 129 K HN 0.164 nan 8.250 nan 0.000 0.495 130 I N 2.918 123.457 120.570 -0.053 0.000 2.355 130 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 130 I C -1.998 174.059 176.117 -0.099 0.000 0.999 130 I CA -2.234 59.043 61.300 -0.038 0.000 1.163 130 I CB 1.740 39.753 38.000 0.022 0.000 1.316 130 I HN -0.010 nan 8.210 nan 0.000 0.454 131 P HA 0.285 nan 4.420 nan 0.000 0.220 131 P C -0.690 176.576 177.300 -0.057 0.000 1.778 131 P CA 0.149 63.153 63.100 -0.160 0.000 0.912 131 P CB -0.037 31.493 31.700 -0.283 0.000 1.861 132 L N -0.009 121.201 121.223 -0.022 0.000 2.342 132 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 132 L C -0.145 176.739 176.870 0.024 0.000 1.008 132 L CA -1.239 53.607 54.840 0.010 0.000 0.818 132 L CB 2.753 44.827 42.059 0.026 0.000 1.296 132 L HN -0.227 nan 8.230 nan 0.000 0.427 133 V N 3.433 123.368 119.914 0.034 0.000 2.540 133 V HA 0.443 4.563 4.120 -0.000 0.000 0.302 133 V C -0.103 176.035 176.094 0.073 0.000 1.035 133 V CA -0.419 61.915 62.300 0.057 0.000 0.873 133 V CB 2.460 34.306 31.823 0.039 0.000 0.992 133 V HN 0.479 nan 8.190 nan 0.000 0.428 134 I N 5.237 125.879 120.570 0.119 0.000 2.304 134 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 134 I C 0.362 176.579 176.117 0.166 0.000 1.018 134 I CA -0.294 61.083 61.300 0.129 0.000 1.260 134 I CB 0.901 38.976 38.000 0.126 0.000 1.390 134 I HN 0.502 nan 8.210 nan 0.000 0.475 135 R N 6.710 127.280 120.500 0.117 0.000 2.229 135 R HA 0.379 4.719 4.340 -0.000 0.000 0.328 135 R C -0.492 175.916 176.300 0.181 0.000 1.009 135 R CA -0.594 55.550 56.100 0.075 0.000 0.864 135 R CB 0.667 30.895 30.300 -0.119 0.000 1.085 135 R HN 0.543 nan 8.270 nan 0.000 0.453 136 R N 4.179 124.818 120.500 0.231 0.000 2.280 136 R HA 0.144 4.484 4.340 -0.000 0.000 0.326 136 R C -1.018 175.441 176.300 0.264 0.000 1.080 136 R CA -0.454 55.795 56.100 0.249 0.000 1.002 136 R CB 0.564 31.001 30.300 0.228 0.000 1.136 136 R HN 0.505 nan 8.270 nan 0.000 0.509 137 Y N 2.966 123.355 120.300 0.148 0.000 2.544 137 Y HA 0.014 4.564 4.550 0.000 0.000 0.330 137 Y C 0.942 176.919 175.900 0.128 0.000 1.136 137 Y CA 0.209 58.409 58.100 0.167 0.000 1.417 137 Y CB 0.390 38.910 38.460 0.101 0.000 1.229 137 Y HN 0.308 nan 8.280 nan 0.000 0.532 138 L N 6.231 127.591 121.223 0.228 0.000 2.468 138 L HA 0.185 4.525 4.340 -0.000 0.000 0.254 138 L C -0.896 176.061 176.870 0.144 0.000 1.171 138 L CA -1.787 53.144 54.840 0.151 0.000 0.809 138 L CB 0.526 42.644 42.059 0.098 0.000 1.155 138 L HN 0.468 nan 8.230 nan 0.000 0.473 139 P HA -0.173 nan 4.420 nan 0.000 0.220 139 P C 0.630 177.975 177.300 0.076 0.000 1.148 139 P CA 1.282 64.428 63.100 0.077 0.000 0.803 139 P CB -0.002 31.728 31.700 0.052 0.000 0.782 140 D N -0.844 119.598 120.400 0.070 0.000 2.194 140 D HA -0.030 4.610 4.640 -0.000 0.000 0.204 140 D C 1.612 177.959 176.300 0.078 0.000 0.964 140 D CA 1.700 55.735 54.000 0.058 0.000 0.846 140 D CB -0.422 40.399 40.800 0.036 0.000 0.962 140 D HN 0.302 nan 8.370 nan 0.000 0.490 141 G N 0.142 109.011 108.800 0.115 0.000 2.813 141 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.194 141 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.194 141 G C 0.428 175.427 174.900 0.164 0.000 1.010 141 G CA 0.400 45.600 45.100 0.167 0.000 0.771 141 G HN 0.702 nan 8.290 nan 0.000 0.485 142 S N 0.280 116.010 115.700 0.050 0.000 2.640 142 S HA 0.867 5.337 4.470 -0.000 0.000 0.262 142 S C -0.042 174.536 174.600 -0.037 0.000 1.232 142 S CA 0.565 58.702 58.200 -0.105 0.000 0.988 142 S CB 1.064 64.154 63.200 -0.182 0.000 1.034 142 S HN 1.715 nan 8.310 nan 0.000 0.569 143 F N -2.662 117.205 119.950 -0.139 0.000 2.773 143 F HA 0.714 5.241 4.527 0.000 0.000 0.314 143 F C -1.463 174.293 175.800 -0.074 0.000 1.160 143 F CA -1.052 56.846 58.000 -0.170 0.000 0.920 143 F CB 0.932 39.648 39.000 -0.473 0.000 1.323 143 F HN 0.592 nan 8.300 nan 0.000 0.457 144 E N 1.003 121.403 120.200 0.334 0.000 2.234 144 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 144 E C -1.766 175.049 176.600 0.358 0.000 0.877 144 E CA -0.991 55.573 56.400 0.273 0.000 0.758 144 E CB 2.420 32.325 29.700 0.342 0.000 1.170 144 E HN 0.453 nan 8.360 nan 0.000 0.415 145 D N 2.103 122.617 120.400 0.190 0.000 2.249 145 D HA 0.275 4.915 4.640 -0.000 0.000 0.246 145 D C -1.014 175.279 176.300 -0.012 0.000 1.114 145 D CA 0.048 54.131 54.000 0.138 0.000 0.854 145 D CB 0.597 41.447 40.800 0.084 0.000 1.132 145 D HN 0.243 nan 8.370 nan 0.000 0.461 146 W N 1.163 122.486 121.300 0.038 0.000 2.839 146 W HA 0.284 4.944 4.660 -0.000 0.000 0.334 146 W C 0.122 176.648 176.519 0.012 0.000 1.064 146 W CA -0.743 56.616 57.345 0.024 0.000 1.236 146 W CB 1.201 30.679 29.460 0.030 0.000 1.405 146 W HN 0.160 nan 8.180 nan 0.000 0.478 147 S N 0.124 115.948 115.700 0.206 0.000 2.646 147 S HA 0.368 4.838 4.470 -0.000 0.000 0.276 147 S C 0.373 175.047 174.600 0.123 0.000 1.222 147 S CA -0.828 57.443 58.200 0.119 0.000 1.014 147 S CB 1.602 64.829 63.200 0.046 0.000 0.991 147 S HN 0.341 nan 8.310 nan 0.000 0.533 148 V N 1.478 121.434 119.914 0.070 0.000 3.141 148 V HA -0.085 4.035 4.120 -0.000 0.000 0.265 148 V C 2.305 178.419 176.094 0.034 0.000 1.126 148 V CA 1.484 63.814 62.300 0.050 0.000 1.141 148 V CB -1.310 30.530 31.823 0.029 0.000 0.743 148 V HN 0.884 nan 8.190 nan 0.000 0.492 149 E N 0.252 120.468 120.200 0.027 0.000 2.072 149 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 149 E C 2.175 178.793 176.600 0.031 0.000 0.985 149 E CA 1.374 57.782 56.400 0.013 0.000 0.801 149 E CB -0.026 29.671 29.700 -0.005 0.000 0.750 149 E HN 0.713 nan 8.360 nan 0.000 0.452 150 E N 0.762 121.004 120.200 0.071 0.000 2.072 150 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 150 E C 0.486 177.160 176.600 0.123 0.000 0.982 150 E CA 0.123 56.589 56.400 0.109 0.000 0.803 150 E CB -0.017 29.788 29.700 0.175 0.000 0.755 150 E HN 0.129 nan 8.360 nan 0.000 0.453 151 L N 2.115 123.419 121.223 0.135 0.000 2.525 151 L HA 0.017 4.357 4.340 -0.000 0.000 0.278 151 L C 0.179 177.016 176.870 -0.055 0.000 1.218 151 L CA 0.097 54.960 54.840 0.038 0.000 0.878 151 L CB 0.139 42.206 42.059 0.014 0.000 1.127 151 L HN 0.052 nan 8.230 nan 0.000 0.492 152 I N 3.122 123.590 120.570 -0.171 0.000 2.365 152 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 152 I C -0.117 175.896 176.117 -0.173 0.000 1.004 152 I CA -0.487 60.660 61.300 -0.255 0.000 1.311 152 I CB 1.301 38.933 38.000 -0.614 0.000 1.401 152 I HN 0.211 nan 8.210 nan 0.000 0.491 153 V N 5.474 125.332 119.914 -0.094 0.000 2.218 153 V HA 0.093 4.213 4.120 -0.000 0.000 0.261 153 V C 0.482 176.577 176.094 0.001 0.000 1.142 153 V CA -0.270 62.011 62.300 -0.032 0.000 0.965 153 V CB 0.252 32.064 31.823 -0.019 0.000 1.190 153 V HN 0.762 nan 8.190 nan 0.000 0.478 154 D N 2.835 123.270 120.400 0.058 0.000 2.188 154 D HA 0.150 4.790 4.640 -0.000 0.000 0.239 154 D C 0.995 177.330 176.300 0.058 0.000 1.059 154 D CA 0.702 54.762 54.000 0.099 0.000 0.931 154 D CB 0.140 41.084 40.800 0.240 0.000 1.011 154 D HN 0.306 nan 8.370 nan 0.000 0.424 155 L N 0.000 121.259 121.223 0.060 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.847 54.840 0.012 0.000 0.813 155 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502