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 2ja6_1_F DATA FIRST_RESID 69 DATA SEQUENCE LKEKAIPKDQ RATTPYMTKY ERARILGTRA LQISMNAPVF VDLEGETDPL DATA SEQUENCE RIAMKELAEK KIPLVIRRYL PDGSFEDWSV EELIVDL 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 69 L HA 0.000 nan 4.340 nan 0.000 0.249 69 L C 0.000 176.843 176.870 -0.045 0.000 1.165 69 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 69 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 70 K N 0.190 120.566 120.400 -0.040 0.000 2.520 70 K HA -0.141 4.179 4.320 -0.000 0.000 0.197 70 K C 1.141 177.679 176.600 -0.102 0.000 1.043 70 K CA 1.018 57.269 56.287 -0.060 0.000 0.944 70 K CB 0.117 32.599 32.500 -0.030 0.000 0.770 70 K HN 0.544 nan 8.250 nan 0.000 0.480 71 E N 1.024 121.172 120.200 -0.086 0.000 2.333 71 E HA -0.191 4.159 4.350 -0.000 0.000 0.200 71 E C 0.915 177.430 176.600 -0.142 0.000 1.010 71 E CA 0.993 57.338 56.400 -0.091 0.000 0.841 71 E CB 0.017 29.678 29.700 -0.064 0.000 0.757 71 E HN 0.326 nan 8.360 nan 0.000 0.508 72 K N -0.030 120.244 120.400 -0.210 0.000 2.387 72 K HA 0.244 4.564 4.320 -0.000 0.000 0.198 72 K C -0.041 176.160 176.600 -0.665 0.000 1.022 72 K CA -0.186 55.900 56.287 -0.335 0.000 1.128 72 K CB 1.126 33.453 32.500 -0.288 0.000 0.853 72 K HN -0.078 nan 8.250 nan 0.000 0.523 73 A N 1.834 124.345 122.820 -0.515 0.000 2.273 73 A HA 0.445 4.765 4.320 -0.000 0.000 0.315 73 A C -0.194 177.275 177.584 -0.191 0.000 1.256 73 A CA -0.676 51.045 52.037 -0.526 0.000 0.851 73 A CB 0.240 19.138 19.000 -0.170 0.000 1.172 73 A HN 0.159 nan 8.150 nan 0.000 0.508 74 I N 4.441 124.946 120.570 -0.108 0.000 2.519 74 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 74 I C -1.524 174.584 176.117 -0.015 0.000 1.047 74 I CA -1.656 59.619 61.300 -0.041 0.000 1.381 74 I CB 1.193 39.189 38.000 -0.008 0.000 1.417 74 I HN 0.522 nan 8.210 nan 0.000 0.540 75 P HA 0.018 nan 4.420 nan 0.000 0.270 75 P C -0.027 177.220 177.300 -0.088 0.000 1.223 75 P CA -0.325 62.745 63.100 -0.050 0.000 0.785 75 P CB 0.939 32.610 31.700 -0.048 0.000 0.923 76 K N 0.253 120.586 120.400 -0.112 0.000 2.280 76 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 76 K C 0.986 177.475 176.600 -0.186 0.000 1.047 76 K CA 1.115 57.289 56.287 -0.187 0.000 0.942 76 K CB -0.140 32.260 32.500 -0.167 0.000 0.739 76 K HN 0.490 nan 8.250 nan 0.000 0.457 77 D N -1.036 119.293 120.400 -0.119 0.000 2.478 77 D HA 0.078 4.718 4.640 -0.000 0.000 0.263 77 D C 0.021 176.277 176.300 -0.074 0.000 1.153 77 D CA 0.054 53.999 54.000 -0.093 0.000 1.038 77 D CB 1.085 41.846 40.800 -0.065 0.000 1.120 77 D HN 0.097 nan 8.370 nan 0.000 0.564 78 Q N -1.277 118.495 119.800 -0.048 0.000 2.224 78 Q HA -0.276 4.064 4.340 -0.000 0.000 0.189 78 Q C -0.057 175.933 176.000 -0.017 0.000 0.639 78 Q CA 1.080 56.867 55.803 -0.026 0.000 1.436 78 Q CB -0.809 27.914 28.738 -0.026 0.000 1.626 78 Q HN 0.367 nan 8.270 nan 0.000 0.768 79 R N -0.388 120.082 120.500 -0.051 0.000 2.638 79 R HA 0.110 4.450 4.340 -0.000 0.000 0.268 79 R C 0.886 177.230 176.300 0.073 0.000 1.006 79 R CA 1.183 57.257 56.100 -0.042 0.000 1.088 79 R CB 0.363 30.527 30.300 -0.226 0.000 0.950 79 R HN 0.324 nan 8.270 nan 0.000 0.419 80 A N 1.928 124.855 122.820 0.179 0.000 1.917 80 A HA 0.116 4.436 4.320 -0.000 0.000 0.200 80 A C 0.481 178.217 177.584 0.254 0.000 1.671 80 A CA 0.437 52.586 52.037 0.187 0.000 1.034 80 A CB -0.631 18.441 19.000 0.121 0.000 1.057 80 A HN 0.819 nan 8.150 nan 0.000 0.507 81 T N -0.339 114.404 114.554 0.315 0.000 2.506 81 T HA 0.124 4.474 4.350 -0.000 0.000 0.377 81 T C 0.481 175.227 174.700 0.077 0.000 1.058 81 T CA 0.724 62.927 62.100 0.172 0.000 1.051 81 T CB -0.648 68.266 68.868 0.077 0.000 1.032 81 T HN 0.242 nan 8.240 nan 0.000 0.541 82 T N 3.179 117.673 114.554 -0.100 0.000 2.853 82 T HA 0.247 4.597 4.350 -0.000 0.000 0.298 82 T C -1.465 173.065 174.700 -0.284 0.000 0.978 82 T CA -0.792 61.259 62.100 -0.081 0.000 1.152 82 T CB 0.787 69.629 68.868 -0.043 0.000 0.914 82 T HN 0.480 nan 8.240 nan 0.000 0.539 83 P HA -0.017 nan 4.420 nan 0.000 0.228 83 P C -0.435 176.681 177.300 -0.305 0.000 1.151 83 P CA 0.929 63.960 63.100 -0.115 0.000 0.770 83 P CB 0.063 31.707 31.700 -0.093 0.000 0.786 84 Y N -1.807 118.397 120.300 -0.161 0.000 2.457 84 Y HA 0.428 4.978 4.550 -0.000 0.000 0.333 84 Y C 0.910 176.703 175.900 -0.178 0.000 1.119 84 Y CA -1.455 56.574 58.100 -0.120 0.000 1.143 84 Y CB 0.595 39.016 38.460 -0.065 0.000 1.230 84 Y HN -0.279 nan 8.280 nan 0.000 0.469 85 M N 2.824 122.454 119.600 0.051 0.000 2.200 85 M HA 0.174 4.654 4.480 -0.000 0.000 0.355 85 M C 0.166 176.476 176.300 0.017 0.000 1.283 85 M CA -0.346 54.946 55.300 -0.013 0.000 1.124 85 M CB 0.520 33.125 32.600 0.009 0.000 1.625 85 M HN 0.913 nan 8.290 nan 0.000 0.463 86 T N 2.017 116.575 114.554 0.007 0.000 2.900 86 T HA 0.175 4.525 4.350 -0.000 0.000 0.307 86 T C 1.048 175.799 174.700 0.085 0.000 1.065 86 T CA -0.309 61.834 62.100 0.071 0.000 1.105 86 T CB 0.740 69.678 68.868 0.117 0.000 0.979 86 T HN 0.885 nan 8.240 nan 0.000 0.544 87 K N 1.101 121.546 120.400 0.075 0.000 2.209 87 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 87 K C 1.354 177.871 176.600 -0.138 0.000 1.048 87 K CA 1.439 57.685 56.287 -0.069 0.000 0.940 87 K CB -0.574 31.820 32.500 -0.176 0.000 0.729 87 K HN 0.712 nan 8.250 nan 0.000 0.451 88 Y N 2.214 122.506 120.300 -0.015 0.000 2.220 88 Y HA -0.048 4.502 4.550 -0.000 0.000 0.291 88 Y C 2.252 178.147 175.900 -0.008 0.000 1.129 88 Y CA 0.994 59.088 58.100 -0.010 0.000 1.161 88 Y CB -0.390 38.064 38.460 -0.009 0.000 0.997 88 Y HN 0.137 nan 8.280 nan 0.000 0.522 89 E N 0.536 120.832 120.200 0.161 0.000 2.007 89 E HA -0.331 4.019 4.350 -0.000 0.000 0.203 89 E C 2.277 178.904 176.600 0.046 0.000 1.020 89 E CA 1.837 58.285 56.400 0.080 0.000 0.845 89 E CB -0.390 29.335 29.700 0.040 0.000 0.779 89 E HN 0.456 nan 8.360 nan 0.000 0.466 90 R N 1.357 121.873 120.500 0.027 0.000 2.133 90 R HA -0.245 4.095 4.340 -0.000 0.000 0.245 90 R C 2.305 178.608 176.300 0.005 0.000 1.137 90 R CA 2.095 58.203 56.100 0.014 0.000 0.947 90 R CB -0.778 29.525 30.300 0.004 0.000 0.865 90 R HN 0.178 nan 8.270 nan 0.000 0.437 91 A N 0.850 123.661 122.820 -0.014 0.000 1.903 91 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 91 A C 2.391 179.975 177.584 0.000 0.000 1.191 91 A CA 2.005 54.026 52.037 -0.027 0.000 0.638 91 A CB -0.747 18.209 19.000 -0.072 0.000 0.823 91 A HN 0.577 nan 8.150 nan 0.000 0.451 92 R N -0.567 119.947 120.500 0.023 0.000 2.075 92 R HA 0.057 4.397 4.340 -0.000 0.000 0.226 92 R C 2.046 178.363 176.300 0.028 0.000 1.114 92 R CA 1.179 57.298 56.100 0.031 0.000 0.972 92 R CB -0.337 29.993 30.300 0.050 0.000 0.869 92 R HN 0.555 nan 8.270 nan 0.000 0.437 93 I N 1.102 121.690 120.570 0.030 0.000 2.151 93 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 93 I C 2.217 178.350 176.117 0.027 0.000 1.080 93 I CA 1.424 62.743 61.300 0.032 0.000 1.339 93 I CB -0.351 37.670 38.000 0.034 0.000 1.039 93 I HN 0.261 nan 8.210 nan 0.000 0.409 94 L N 0.416 121.650 121.223 0.019 0.000 1.994 94 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 94 L C 2.723 179.598 176.870 0.009 0.000 1.071 94 L CA 1.745 56.593 54.840 0.013 0.000 0.745 94 L CB -1.202 40.860 42.059 0.005 0.000 0.892 94 L HN 0.315 nan 8.230 nan 0.000 0.431 95 G N -0.801 108.004 108.800 0.008 0.000 2.587 95 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 95 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 95 G C 1.467 176.373 174.900 0.010 0.000 1.240 95 G CA 1.447 46.551 45.100 0.006 0.000 0.794 95 G HN 0.277 nan 8.290 nan 0.000 0.580 96 T N 0.656 115.220 114.554 0.016 0.000 2.564 96 T HA -0.279 4.071 4.350 -0.000 0.000 0.264 96 T C 2.419 177.130 174.700 0.018 0.000 1.100 96 T CA 2.146 64.258 62.100 0.019 0.000 1.171 96 T CB -0.254 68.629 68.868 0.026 0.000 0.863 96 T HN 0.266 nan 8.240 nan 0.000 0.430 97 R N 1.421 121.934 120.500 0.022 0.000 2.096 97 R HA -0.044 4.296 4.340 -0.000 0.000 0.240 97 R C 2.411 178.712 176.300 0.003 0.000 1.139 97 R CA 1.974 58.087 56.100 0.021 0.000 0.952 97 R CB -1.172 29.147 30.300 0.031 0.000 0.854 97 R HN 0.423 nan 8.270 nan 0.000 0.436 98 A N 0.821 123.642 122.820 0.001 0.000 1.849 98 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 98 A C 2.034 179.612 177.584 -0.010 0.000 1.202 98 A CA 1.780 53.812 52.037 -0.008 0.000 0.629 98 A CB -1.152 17.845 19.000 -0.005 0.000 0.834 98 A HN 0.381 nan 8.150 nan 0.000 0.447 99 L N 0.176 121.397 121.223 -0.004 0.000 1.976 99 L HA -0.321 4.019 4.340 -0.000 0.000 0.223 99 L C 2.522 179.387 176.870 -0.007 0.000 1.081 99 L CA 2.830 57.667 54.840 -0.004 0.000 0.784 99 L CB -1.438 40.622 42.059 0.002 0.000 0.896 99 L HN 0.622 nan 8.230 nan 0.000 0.438 100 Q N -0.603 119.194 119.800 -0.004 0.000 2.077 100 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 100 Q C 2.299 178.282 176.000 -0.027 0.000 0.989 100 Q CA 2.290 58.088 55.803 -0.008 0.000 0.853 100 Q CB -0.406 28.335 28.738 0.004 0.000 0.907 100 Q HN 0.633 nan 8.270 nan 0.000 0.418 101 I N 1.241 121.787 120.570 -0.039 0.000 2.151 101 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 101 I C 2.588 178.676 176.117 -0.048 0.000 1.080 101 I CA 1.530 62.792 61.300 -0.063 0.000 1.339 101 I CB -0.554 37.407 38.000 -0.065 0.000 1.039 101 I HN 0.258 nan 8.210 nan 0.000 0.409 102 S N 0.315 115.996 115.700 -0.032 0.000 2.547 102 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 102 S C 1.705 176.293 174.600 -0.022 0.000 0.980 102 S CA 0.623 58.808 58.200 -0.025 0.000 0.941 102 S CB -0.160 63.029 63.200 -0.017 0.000 0.763 102 S HN 0.361 nan 8.310 nan 0.000 0.532 103 M N 1.171 120.758 119.600 -0.022 0.000 2.495 103 M HA 0.253 4.733 4.480 -0.000 0.000 0.237 103 M C -0.002 176.286 176.300 -0.021 0.000 1.131 103 M CA 0.175 55.465 55.300 -0.016 0.000 1.032 103 M CB -0.784 31.810 32.600 -0.011 0.000 1.513 103 M HN 0.309 nan 8.290 nan 0.000 0.488 104 N N 0.109 118.791 118.700 -0.031 0.000 2.921 104 N HA -0.096 4.644 4.740 -0.000 0.000 0.248 104 N C -0.114 175.370 175.510 -0.044 0.000 1.118 104 N CA 0.712 53.740 53.050 -0.036 0.000 0.740 104 N CB -1.192 37.280 38.487 -0.024 0.000 1.091 104 N HN 0.454 nan 8.380 nan 0.000 0.553 105 A N 0.486 123.272 122.820 -0.057 0.000 2.267 105 A HA 0.629 4.949 4.320 -0.000 0.000 0.271 105 A C -1.971 175.535 177.584 -0.131 0.000 1.131 105 A CA -0.565 51.431 52.037 -0.067 0.000 0.818 105 A CB 0.016 18.980 19.000 -0.060 0.000 1.118 105 A HN 0.015 nan 8.150 nan 0.000 0.501 106 P HA 0.430 nan 4.420 nan 0.000 0.292 106 P C -1.207 175.652 177.300 -0.736 0.000 1.287 106 P CA -0.267 62.645 63.100 -0.313 0.000 0.800 106 P CB 1.227 32.840 31.700 -0.146 0.000 0.945 107 V N 3.904 123.481 119.914 -0.562 0.000 2.407 107 V HA 0.261 4.381 4.120 -0.000 0.000 0.278 107 V C 0.450 176.225 176.094 -0.531 0.000 1.037 107 V CA -0.171 61.780 62.300 -0.582 0.000 0.900 107 V CB 0.469 32.139 31.823 -0.256 0.000 0.983 107 V HN 0.483 nan 8.190 nan 0.000 0.459 108 F N 3.093 123.045 119.950 0.003 0.000 2.663 108 F HA 0.409 4.936 4.527 -0.000 0.000 0.299 108 F C 0.335 176.137 175.800 0.003 0.000 1.143 108 F CA -0.206 57.796 58.000 0.003 0.000 1.387 108 F CB 0.353 39.355 39.000 0.004 0.000 1.019 108 F HN 0.268 nan 8.300 nan 0.000 0.523 109 V N -1.112 118.848 119.914 0.076 0.000 3.049 109 V HA 0.166 4.286 4.120 -0.000 0.000 0.309 109 V C -0.575 175.532 176.094 0.022 0.000 1.148 109 V CA -1.401 60.933 62.300 0.057 0.000 0.990 109 V CB 2.335 34.185 31.823 0.045 0.000 1.039 109 V HN -0.106 nan 8.190 nan 0.000 0.430 110 D N 2.681 123.095 120.400 0.023 0.000 2.401 110 D HA 0.231 4.871 4.640 -0.000 0.000 0.254 110 D C -0.445 175.856 176.300 0.002 0.000 1.192 110 D CA -0.046 53.961 54.000 0.011 0.000 0.885 110 D CB 1.429 42.237 40.800 0.013 0.000 1.147 110 D HN 0.207 nan 8.370 nan 0.000 0.478 111 L N 2.854 124.073 121.223 -0.007 0.000 2.515 111 L HA 0.046 4.386 4.340 -0.000 0.000 0.281 111 L C 1.552 178.419 176.870 -0.006 0.000 1.131 111 L CA 0.284 55.118 54.840 -0.011 0.000 0.905 111 L CB -0.271 41.776 42.059 -0.019 0.000 1.246 111 L HN 0.343 nan 8.230 nan 0.000 0.463 112 E N 2.952 123.151 120.200 -0.002 0.000 2.565 112 E HA 0.046 4.396 4.350 -0.000 0.000 0.212 112 E C 1.253 177.851 176.600 -0.003 0.000 1.341 112 E CA 0.580 56.980 56.400 -0.001 0.000 1.236 112 E CB -0.386 29.315 29.700 0.002 0.000 1.246 112 E HN 0.943 nan 8.360 nan 0.000 0.446 113 G N 0.524 109.321 108.800 -0.005 0.000 2.176 113 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 113 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 113 G C 0.020 174.915 174.900 -0.008 0.000 0.986 113 G CA -0.204 44.892 45.100 -0.006 0.000 0.643 113 G HN 0.314 nan 8.290 nan 0.000 0.522 114 E N 0.457 120.652 120.200 -0.009 0.000 2.418 114 E HA 0.409 4.759 4.350 -0.000 0.000 0.261 114 E C 1.424 178.015 176.600 -0.015 0.000 1.070 114 E CA 1.076 57.469 56.400 -0.011 0.000 0.931 114 E CB 1.007 30.700 29.700 -0.011 0.000 0.954 114 E HN 0.666 nan 8.360 nan 0.000 0.439 115 T N -2.831 111.714 114.554 -0.014 0.000 3.131 115 T HA 0.004 4.354 4.350 -0.000 0.000 0.283 115 T C 0.077 174.767 174.700 -0.017 0.000 0.906 115 T CA -0.464 61.626 62.100 -0.016 0.000 0.882 115 T CB 0.335 69.195 68.868 -0.013 0.000 1.208 115 T HN 0.301 nan 8.240 nan 0.000 0.561 116 D N 3.166 123.557 120.400 -0.015 0.000 2.249 116 D HA 0.247 4.887 4.640 -0.000 0.000 0.246 116 D C -1.385 174.905 176.300 -0.017 0.000 1.114 116 D CA -2.088 51.903 54.000 -0.015 0.000 0.854 116 D CB 2.626 43.419 40.800 -0.012 0.000 1.132 116 D HN -0.020 nan 8.370 nan 0.000 0.461 117 P HA -0.203 nan 4.420 nan 0.000 0.212 117 P C 1.776 179.066 177.300 -0.017 0.000 1.178 117 P CA 0.646 63.733 63.100 -0.022 0.000 0.915 117 P CB 0.154 31.841 31.700 -0.021 0.000 0.788 118 L N -0.535 120.680 121.223 -0.013 0.000 2.351 118 L HA -0.093 4.247 4.340 -0.000 0.000 0.220 118 L C 2.584 179.449 176.870 -0.008 0.000 1.127 118 L CA 1.684 56.518 54.840 -0.009 0.000 0.786 118 L CB -1.243 40.811 42.059 -0.009 0.000 0.914 118 L HN -0.210 nan 8.230 nan 0.000 0.443 119 R N -0.270 120.224 120.500 -0.010 0.000 2.055 119 R HA 0.073 4.413 4.340 -0.000 0.000 0.226 119 R C 2.236 178.532 176.300 -0.008 0.000 1.135 119 R CA 1.648 57.743 56.100 -0.008 0.000 0.959 119 R CB -0.405 29.889 30.300 -0.009 0.000 0.854 119 R HN 0.435 nan 8.270 nan 0.000 0.431 120 I N 0.575 121.137 120.570 -0.013 0.000 2.118 120 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 120 I C 2.330 178.442 176.117 -0.008 0.000 1.070 120 I CA 1.585 62.875 61.300 -0.016 0.000 1.327 120 I CB -0.547 37.434 38.000 -0.031 0.000 1.034 120 I HN 0.334 nan 8.210 nan 0.000 0.405 121 A N 0.741 123.556 122.820 -0.008 0.000 1.873 121 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 121 A C 2.364 179.955 177.584 0.011 0.000 1.193 121 A CA 1.942 53.982 52.037 0.004 0.000 0.629 121 A CB -0.707 18.295 19.000 0.003 0.000 0.826 121 A HN 0.377 nan 8.150 nan 0.000 0.447 122 M N -0.912 118.692 119.600 0.006 0.000 2.195 122 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 122 M C 2.196 178.504 176.300 0.013 0.000 1.066 122 M CA 2.188 57.492 55.300 0.008 0.000 1.089 122 M CB -0.494 32.108 32.600 0.002 0.000 1.377 122 M HN 0.634 nan 8.290 nan 0.000 0.411 123 K N 0.814 121.221 120.400 0.012 0.000 1.995 123 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 123 K C 1.646 178.263 176.600 0.028 0.000 1.041 123 K CA 1.262 57.558 56.287 0.016 0.000 0.942 123 K CB -0.090 32.417 32.500 0.011 0.000 0.731 123 K HN 0.221 nan 8.250 nan 0.000 0.439 124 E N 0.584 120.805 120.200 0.034 0.000 2.136 124 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 124 E C 1.985 178.620 176.600 0.058 0.000 1.019 124 E CA 1.635 58.072 56.400 0.062 0.000 0.819 124 E CB -0.274 29.471 29.700 0.076 0.000 0.739 124 E HN 0.286 nan 8.360 nan 0.000 0.458 125 L N -0.006 121.243 121.223 0.044 0.000 2.362 125 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 125 L C 1.888 178.778 176.870 0.033 0.000 1.134 125 L CA 1.436 56.299 54.840 0.039 0.000 0.807 125 L CB -0.001 42.077 42.059 0.030 0.000 0.927 125 L HN 0.026 nan 8.230 nan 0.000 0.447 126 A N -1.765 121.073 122.820 0.030 0.000 2.220 126 A HA 0.127 4.447 4.320 -0.000 0.000 0.211 126 A C 1.811 179.411 177.584 0.027 0.000 1.176 126 A CA 0.206 52.259 52.037 0.026 0.000 0.834 126 A CB -0.143 18.870 19.000 0.021 0.000 0.868 126 A HN 0.497 nan 8.150 nan 0.000 0.488 127 E N -0.083 120.137 120.200 0.033 0.000 2.476 127 E HA 0.114 4.464 4.350 -0.000 0.000 0.196 127 E C -0.467 176.154 176.600 0.035 0.000 1.029 127 E CA -0.348 56.072 56.400 0.033 0.000 0.896 127 E CB 0.039 29.762 29.700 0.039 0.000 1.012 127 E HN 0.403 nan 8.360 nan 0.000 0.475 128 K N 1.165 121.586 120.400 0.036 0.000 3.078 128 K HA -0.224 4.096 4.320 -0.000 0.000 0.261 128 K C -0.275 176.347 176.600 0.036 0.000 0.947 128 K CA 0.644 56.952 56.287 0.035 0.000 0.702 128 K CB -0.745 31.770 32.500 0.026 0.000 1.318 128 K HN 0.067 nan 8.250 nan 0.000 0.473 129 K N 0.841 121.276 120.400 0.058 0.000 3.095 129 K HA 0.253 4.573 4.320 -0.000 0.000 0.220 129 K C -0.234 176.440 176.600 0.125 0.000 1.216 129 K CA -0.071 56.257 56.287 0.069 0.000 1.167 129 K CB 0.315 32.878 32.500 0.105 0.000 1.199 129 K HN 0.207 nan 8.250 nan 0.000 0.458 130 I N 2.503 123.128 120.570 0.092 0.000 2.362 130 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 130 I C -1.533 174.622 176.117 0.062 0.000 0.994 130 I CA -2.249 59.128 61.300 0.129 0.000 1.158 130 I CB 1.726 39.787 38.000 0.102 0.000 1.315 130 I HN -0.023 nan 8.210 nan 0.000 0.451 131 P HA 0.064 nan 4.420 nan 0.000 0.263 131 P C -0.117 177.197 177.300 0.022 0.000 1.386 131 P CA 0.534 63.624 63.100 -0.017 0.000 0.797 131 P CB 0.072 31.735 31.700 -0.062 0.000 1.381 132 L N -0.493 120.756 121.223 0.043 0.000 2.400 132 L HA 0.525 4.865 4.340 -0.000 0.000 0.264 132 L C 0.254 177.144 176.870 0.033 0.000 1.061 132 L CA -1.157 53.707 54.840 0.039 0.000 0.799 132 L CB 1.718 43.807 42.059 0.050 0.000 1.240 132 L HN -0.313 nan 8.230 nan 0.000 0.461 133 V N 2.174 122.105 119.914 0.029 0.000 2.569 133 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 133 V C -0.173 175.940 176.094 0.032 0.000 1.044 133 V CA -0.331 61.987 62.300 0.030 0.000 0.874 133 V CB 2.117 33.939 31.823 -0.003 0.000 1.002 133 V HN 0.472 nan 8.190 nan 0.000 0.424 134 I N 4.873 125.482 120.570 0.066 0.000 2.325 134 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 134 I C 0.511 176.665 176.117 0.061 0.000 1.019 134 I CA -0.215 61.121 61.300 0.060 0.000 1.302 134 I CB 0.922 38.954 38.000 0.052 0.000 1.401 134 I HN 0.553 nan 8.210 nan 0.000 0.485 135 R N 7.341 127.841 120.500 0.000 0.000 2.233 135 R HA 0.354 4.694 4.340 -0.000 0.000 0.334 135 R C -0.595 175.691 176.300 -0.023 0.000 1.037 135 R CA -0.640 55.380 56.100 -0.132 0.000 0.920 135 R CB 0.500 30.583 30.300 -0.361 0.000 1.137 135 R HN 0.547 nan 8.270 nan 0.000 0.492 136 R N 4.034 124.562 120.500 0.047 0.000 2.248 136 R HA 0.111 4.451 4.340 -0.000 0.000 0.337 136 R C -0.788 175.591 176.300 0.131 0.000 1.085 136 R CA -0.252 55.921 56.100 0.121 0.000 0.934 136 R CB 0.399 30.769 30.300 0.116 0.000 1.034 136 R HN 0.461 nan 8.270 nan 0.000 0.465 137 Y N 2.419 122.806 120.300 0.144 0.000 2.336 137 Y HA 0.148 4.698 4.550 0.000 0.000 0.331 137 Y C 0.821 176.790 175.900 0.115 0.000 1.211 137 Y CA -0.043 58.163 58.100 0.176 0.000 1.346 137 Y CB 0.629 39.169 38.460 0.134 0.000 1.271 137 Y HN 0.312 nan 8.280 nan 0.000 0.538 138 L N 4.825 126.181 121.223 0.221 0.000 2.334 138 L HA 0.340 4.680 4.340 -0.000 0.000 0.270 138 L C -1.166 175.777 176.870 0.121 0.000 1.018 138 L CA -2.017 52.904 54.840 0.135 0.000 0.811 138 L CB 1.710 43.822 42.059 0.089 0.000 1.271 138 L HN 0.460 nan 8.230 nan 0.000 0.443 139 P HA -0.250 nan 4.420 nan 0.000 0.218 139 P C 0.574 177.908 177.300 0.056 0.000 1.154 139 P CA 1.783 64.918 63.100 0.058 0.000 0.872 139 P CB -0.017 31.705 31.700 0.037 0.000 0.790 140 D N -1.731 118.699 120.400 0.049 0.000 2.363 140 D HA 0.061 4.701 4.640 -0.000 0.000 0.220 140 D C 1.567 177.894 176.300 0.046 0.000 0.994 140 D CA 1.108 55.130 54.000 0.036 0.000 0.890 140 D CB -0.540 40.271 40.800 0.017 0.000 0.906 140 D HN 0.370 nan 8.370 nan 0.000 0.530 141 G N -0.183 108.669 108.800 0.086 0.000 2.307 141 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.210 141 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.210 141 G C 0.367 175.302 174.900 0.058 0.000 1.005 141 G CA 0.143 45.316 45.100 0.123 0.000 0.634 141 G HN 0.749 nan 8.290 nan 0.000 0.496 142 S N 1.279 116.957 115.700 -0.038 0.000 2.564 142 S HA 0.674 5.144 4.470 -0.000 0.000 0.278 142 S C -0.039 174.486 174.600 -0.125 0.000 1.333 142 S CA 0.269 58.354 58.200 -0.191 0.000 1.048 142 S CB 1.041 64.158 63.200 -0.138 0.000 0.900 142 S HN 1.579 nan 8.310 nan 0.000 0.505 143 F N -1.221 118.637 119.950 -0.154 0.000 2.611 143 F HA 0.800 5.327 4.527 -0.000 0.000 0.324 143 F C -0.430 175.303 175.800 -0.111 0.000 1.061 143 F CA -1.867 55.995 58.000 -0.231 0.000 0.954 143 F CB 0.706 39.331 39.000 -0.625 0.000 1.301 143 F HN 0.582 nan 8.300 nan 0.000 0.482 144 E N 0.411 120.826 120.200 0.359 0.000 2.227 144 E HA 0.374 4.724 4.350 -0.000 0.000 0.268 144 E C -1.663 175.065 176.600 0.213 0.000 0.907 144 E CA -0.906 55.667 56.400 0.289 0.000 0.786 144 E CB 2.223 32.159 29.700 0.393 0.000 1.191 144 E HN 0.525 nan 8.360 nan 0.000 0.411 145 D N 1.386 121.813 120.400 0.045 0.000 2.391 145 D HA 0.414 5.054 4.640 -0.000 0.000 0.245 145 D C -1.349 174.920 176.300 -0.051 0.000 1.069 145 D CA -0.216 53.784 54.000 -0.001 0.000 0.831 145 D CB 0.775 41.506 40.800 -0.115 0.000 1.204 145 D HN 0.181 nan 8.370 nan 0.000 0.503 146 W N 0.962 122.228 121.300 -0.056 0.000 2.950 146 W HA 0.491 5.151 4.660 -0.000 0.000 0.340 146 W C -0.222 176.276 176.519 -0.035 0.000 1.139 146 W CA -0.954 56.370 57.345 -0.035 0.000 1.188 146 W CB 1.183 30.631 29.460 -0.019 0.000 1.426 146 W HN 0.226 nan 8.180 nan 0.000 0.531 147 S N -0.325 115.506 115.700 0.218 0.000 2.537 147 S HA 0.441 4.911 4.470 -0.000 0.000 0.301 147 S C 0.603 175.272 174.600 0.115 0.000 1.092 147 S CA -0.530 57.739 58.200 0.114 0.000 1.048 147 S CB 1.313 64.544 63.200 0.051 0.000 1.053 147 S HN 0.669 nan 8.310 nan 0.000 0.501 148 V N 0.214 120.174 119.914 0.077 0.000 2.370 148 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 148 V C 2.370 178.498 176.094 0.056 0.000 1.068 148 V CA 2.241 64.578 62.300 0.062 0.000 1.061 148 V CB -1.607 30.247 31.823 0.051 0.000 0.656 148 V HN 1.023 nan 8.190 nan 0.000 0.455 149 E N 0.719 120.947 120.200 0.047 0.000 2.033 149 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 149 E C 2.208 178.834 176.600 0.044 0.000 1.011 149 E CA 2.104 58.523 56.400 0.033 0.000 0.815 149 E CB -0.163 29.546 29.700 0.014 0.000 0.755 149 E HN 0.822 nan 8.360 nan 0.000 0.451 150 E N 0.606 120.848 120.200 0.070 0.000 1.997 150 E HA -0.135 4.215 4.350 -0.000 0.000 0.201 150 E C 0.620 177.283 176.600 0.106 0.000 1.011 150 E CA 0.425 56.883 56.400 0.097 0.000 0.847 150 E CB -0.422 29.379 29.700 0.168 0.000 0.787 150 E HN 0.222 nan 8.360 nan 0.000 0.472 151 L N 2.372 123.695 121.223 0.165 0.000 2.954 151 L HA -0.178 4.162 4.340 -0.000 0.000 0.316 151 L C 0.331 177.200 176.870 -0.002 0.000 1.192 151 L CA 0.169 55.048 54.840 0.064 0.000 0.863 151 L CB -0.366 41.712 42.059 0.032 0.000 1.198 151 L HN 0.213 nan 8.230 nan 0.000 0.519 152 I N 4.109 124.625 120.570 -0.090 0.000 2.575 152 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 152 I C 0.216 176.367 176.117 0.056 0.000 1.085 152 I CA -0.428 60.821 61.300 -0.085 0.000 1.403 152 I CB 1.240 39.030 38.000 -0.351 0.000 1.409 152 I HN 0.306 nan 8.210 nan 0.000 0.557 153 V N 2.323 122.285 119.914 0.079 0.000 2.276 153 V HA 0.255 4.375 4.120 -0.000 0.000 0.268 153 V C 0.122 176.279 176.094 0.104 0.000 1.032 153 V CA -0.641 61.714 62.300 0.091 0.000 0.810 153 V CB 0.793 32.647 31.823 0.051 0.000 1.060 153 V HN 0.727 nan 8.190 nan 0.000 0.446 154 D N 3.218 123.707 120.400 0.148 0.000 2.041 154 D HA 0.197 4.837 4.640 -0.000 0.000 0.263 154 D C 0.976 177.297 176.300 0.036 0.000 1.038 154 D CA 0.707 54.764 54.000 0.096 0.000 0.903 154 D CB 0.179 41.016 40.800 0.062 0.000 1.013 154 D HN 0.481 nan 8.370 nan 0.000 0.408 155 L N 0.000 121.226 121.223 0.005 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.832 54.840 -0.013 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