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 3hou_1_R 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 0.000 176.923 176.870 0.089 0.000 1.165 69 L CA 0.000 54.886 54.840 0.078 0.000 0.813 69 L CB 0.000 42.101 42.059 0.069 0.000 0.961 70 K N 0.695 121.180 120.400 0.143 0.000 3.349 70 K HA -0.234 4.086 4.320 0.000 0.000 0.310 70 K C 0.477 177.113 176.600 0.061 0.000 1.267 70 K CA 1.700 58.076 56.287 0.148 0.000 0.920 70 K CB -1.723 30.846 32.500 0.115 0.000 1.240 70 K HN 0.621 nan 8.250 nan 0.000 0.453 71 E N 0.546 120.777 120.200 0.051 0.000 2.481 71 E HA 0.018 4.368 4.350 0.000 0.000 0.198 71 E C 1.243 177.842 176.600 -0.003 0.000 1.027 71 E CA 0.094 56.501 56.400 0.012 0.000 0.900 71 E CB 0.182 29.895 29.700 0.022 0.000 0.993 71 E HN 0.443 nan 8.360 nan 0.000 0.482 72 K N 0.184 120.599 120.400 0.025 0.000 2.358 72 K HA 0.359 4.679 4.320 0.000 0.000 0.200 72 K C 0.482 176.887 176.600 -0.326 0.000 1.030 72 K CA -0.193 56.100 56.287 0.009 0.000 1.097 72 K CB 0.835 33.467 32.500 0.219 0.000 0.862 72 K HN -0.070 nan 8.250 nan 0.000 0.534 73 A N 2.616 125.195 122.820 -0.401 0.000 2.376 73 A HA 0.367 4.687 4.320 0.000 0.000 0.298 73 A C -0.031 177.250 177.584 -0.506 0.000 1.271 73 A CA -0.607 50.937 52.037 -0.821 0.000 0.926 73 A CB -0.382 18.420 19.000 -0.329 0.000 1.141 73 A HN 0.323 nan 8.150 nan 0.000 0.539 74 I N 5.560 125.802 120.570 -0.547 0.000 2.379 74 I HA 0.167 4.337 4.170 0.000 0.000 0.290 74 I C -1.568 174.402 176.117 -0.245 0.000 1.063 74 I CA -1.631 59.495 61.300 -0.290 0.000 1.351 74 I CB 0.758 38.630 38.000 -0.213 0.000 1.410 74 I HN 0.515 nan 8.210 nan 0.000 0.505 75 P HA -0.118 nan 4.420 nan 0.000 0.266 75 P C 0.256 177.450 177.300 -0.178 0.000 1.180 75 P CA -0.021 62.986 63.100 -0.154 0.000 0.765 75 P CB 0.900 32.532 31.700 -0.113 0.000 0.806 76 K N 0.883 121.171 120.400 -0.187 0.000 2.218 76 K HA -0.151 4.169 4.320 0.000 0.000 0.205 76 K C 0.871 177.336 176.600 -0.224 0.000 1.046 76 K CA 1.349 57.488 56.287 -0.247 0.000 0.933 76 K CB -0.397 31.975 32.500 -0.213 0.000 0.728 76 K HN 0.535 nan 8.250 nan 0.000 0.454 77 D N -0.600 119.708 120.400 -0.153 0.000 2.253 77 D HA 0.114 4.754 4.640 0.000 0.000 0.249 77 D C -0.181 176.059 176.300 -0.100 0.000 1.049 77 D CA 0.213 54.144 54.000 -0.115 0.000 0.929 77 D CB 1.045 41.794 40.800 -0.085 0.000 1.176 77 D HN 0.197 nan 8.370 nan 0.000 0.437 78 Q N -0.638 119.120 119.800 -0.070 0.000 2.376 78 Q HA -0.214 4.126 4.340 0.000 0.000 0.187 78 Q C -0.132 175.849 176.000 -0.031 0.000 0.603 78 Q CA 0.636 56.411 55.803 -0.046 0.000 1.346 78 Q CB -0.901 27.805 28.738 -0.055 0.000 1.243 78 Q HN 0.418 nan 8.270 nan 0.000 0.930 79 R N 0.100 120.568 120.500 -0.053 0.000 2.570 79 R HA 0.263 4.604 4.340 0.000 0.000 0.277 79 R C 0.881 177.253 176.300 0.119 0.000 1.039 79 R CA 1.191 57.296 56.100 0.009 0.000 1.065 79 R CB 0.461 30.679 30.300 -0.136 0.000 0.964 79 R HN 0.331 nan 8.270 nan 0.000 0.428 80 A N 1.975 124.902 122.820 0.178 0.000 2.427 80 A HA 0.120 4.440 4.320 0.000 0.000 0.225 80 A C 0.404 178.093 177.584 0.176 0.000 1.257 80 A CA 0.128 52.257 52.037 0.153 0.000 0.985 80 A CB -0.040 19.013 19.000 0.088 0.000 1.136 80 A HN 0.779 nan 8.150 nan 0.000 0.538 81 T N -0.838 113.858 114.554 0.237 0.000 2.680 81 T HA 0.312 4.662 4.350 0.000 0.000 0.314 81 T C 0.507 175.210 174.700 0.003 0.000 1.045 81 T CA 0.320 62.478 62.100 0.097 0.000 1.025 81 T CB -0.208 68.680 68.868 0.033 0.000 1.000 81 T HN 0.153 nan 8.240 nan 0.000 0.535 82 T N 3.115 117.588 114.554 -0.135 0.000 2.940 82 T HA 0.200 4.550 4.350 0.000 0.000 0.309 82 T C -1.506 173.002 174.700 -0.320 0.000 1.056 82 T CA -0.742 61.289 62.100 -0.115 0.000 1.137 82 T CB 0.592 69.406 68.868 -0.090 0.000 0.976 82 T HN 0.493 nan 8.240 nan 0.000 0.547 83 P HA 0.073 nan 4.420 nan 0.000 0.227 83 P C -0.316 176.897 177.300 -0.144 0.000 1.161 83 P CA 0.583 63.659 63.100 -0.039 0.000 0.788 83 P CB 0.143 31.928 31.700 0.142 0.000 0.822 84 Y N -0.918 119.275 120.300 -0.178 0.000 2.316 84 Y HA 0.349 4.899 4.550 0.000 0.000 0.324 84 Y C 1.067 176.856 175.900 -0.185 0.000 1.267 84 Y CA -1.045 56.976 58.100 -0.130 0.000 1.311 84 Y CB 0.204 38.612 38.460 -0.086 0.000 1.267 84 Y HN -0.214 nan 8.280 nan 0.000 0.516 85 M N 2.717 122.336 119.600 0.033 0.000 2.144 85 M HA 0.246 4.726 4.480 0.000 0.000 0.356 85 M C -0.138 176.158 176.300 -0.007 0.000 1.217 85 M CA -0.546 54.738 55.300 -0.026 0.000 1.087 85 M CB 0.562 33.153 32.600 -0.015 0.000 1.609 85 M HN 0.889 nan 8.290 nan 0.000 0.467 86 T N 1.864 116.404 114.554 -0.024 0.000 2.898 86 T HA 0.211 4.561 4.350 0.000 0.000 0.301 86 T C 1.031 175.691 174.700 -0.066 0.000 1.049 86 T CA -0.395 61.696 62.100 -0.015 0.000 1.095 86 T CB 0.786 69.695 68.868 0.068 0.000 0.976 86 T HN 0.874 nan 8.240 nan 0.000 0.539 87 K N 1.120 121.409 120.400 -0.185 0.000 2.063 87 K HA -0.226 4.094 4.320 0.000 0.000 0.208 87 K C 1.674 178.095 176.600 -0.299 0.000 1.048 87 K CA 1.709 57.821 56.287 -0.291 0.000 0.928 87 K CB -0.897 31.332 32.500 -0.451 0.000 0.713 87 K HN 0.734 nan 8.250 nan 0.000 0.442 88 Y N 2.011 122.307 120.300 -0.006 0.000 2.097 88 Y HA -0.197 4.353 4.550 0.000 0.000 0.282 88 Y C 2.556 178.457 175.900 0.001 0.000 1.152 88 Y CA 1.626 59.725 58.100 -0.002 0.000 1.136 88 Y CB -0.424 38.035 38.460 -0.001 0.000 0.975 88 Y HN 0.171 nan 8.280 nan 0.000 0.498 89 E N 0.216 120.492 120.200 0.127 0.000 2.026 89 E HA -0.328 4.022 4.350 0.000 0.000 0.206 89 E C 2.288 178.912 176.600 0.040 0.000 1.028 89 E CA 1.980 58.422 56.400 0.070 0.000 0.845 89 E CB -0.293 29.426 29.700 0.031 0.000 0.772 89 E HN 0.427 nan 8.360 nan 0.000 0.462 90 R N 1.025 121.531 120.500 0.009 0.000 2.103 90 R HA -0.194 4.146 4.340 0.000 0.000 0.242 90 R C 2.216 178.517 176.300 0.003 0.000 1.142 90 R CA 1.833 57.934 56.100 0.002 0.000 0.960 90 R CB -0.534 29.758 30.300 -0.014 0.000 0.858 90 R HN 0.172 nan 8.270 nan 0.000 0.439 91 A N 1.199 124.013 122.820 -0.010 0.000 1.883 91 A HA -0.205 4.115 4.320 0.000 0.000 0.217 91 A C 2.351 179.951 177.584 0.027 0.000 1.186 91 A CA 1.729 53.766 52.037 -0.001 0.000 0.624 91 A CB -0.682 18.312 19.000 -0.010 0.000 0.822 91 A HN 0.522 nan 8.150 nan 0.000 0.444 92 R N -0.890 119.638 120.500 0.047 0.000 2.148 92 R HA -0.019 4.321 4.340 0.000 0.000 0.223 92 R C 1.706 178.031 176.300 0.042 0.000 1.088 92 R CA 1.166 57.297 56.100 0.052 0.000 0.985 92 R CB -0.338 30.004 30.300 0.069 0.000 0.880 92 R HN 0.488 nan 8.270 nan 0.000 0.451 93 I N 0.580 121.172 120.570 0.037 0.000 2.162 93 I HA -0.260 3.910 4.170 0.000 0.000 0.238 93 I C 2.074 178.211 176.117 0.033 0.000 1.076 93 I CA 1.176 62.497 61.300 0.035 0.000 1.353 93 I CB -0.273 37.746 38.000 0.031 0.000 1.063 93 I HN 0.132 nan 8.210 nan 0.000 0.408 94 L N 0.213 121.452 121.223 0.027 0.000 2.051 94 L HA -0.259 4.081 4.340 0.000 0.000 0.214 94 L C 2.551 179.437 176.870 0.027 0.000 1.076 94 L CA 1.787 56.643 54.840 0.025 0.000 0.758 94 L CB -1.331 40.738 42.059 0.017 0.000 0.890 94 L HN 0.446 nan 8.230 nan 0.000 0.433 95 G N -1.266 107.550 108.800 0.027 0.000 2.414 95 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 95 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 95 G C 1.546 176.464 174.900 0.030 0.000 1.188 95 G CA 1.175 46.292 45.100 0.027 0.000 0.783 95 G HN 0.291 nan 8.290 nan 0.000 0.537 96 T N 0.523 115.098 114.554 0.034 0.000 2.684 96 T HA -0.127 4.223 4.350 0.000 0.000 0.267 96 T C 2.464 177.188 174.700 0.040 0.000 1.036 96 T CA 1.555 63.677 62.100 0.036 0.000 1.148 96 T CB -0.125 68.766 68.868 0.038 0.000 0.863 96 T HN 0.183 nan 8.240 nan 0.000 0.436 97 R N 1.443 121.970 120.500 0.045 0.000 2.070 97 R HA 0.065 4.405 4.340 0.000 0.000 0.233 97 R C 2.514 178.842 176.300 0.047 0.000 1.137 97 R CA 1.712 57.845 56.100 0.056 0.000 0.945 97 R CB -1.117 29.220 30.300 0.061 0.000 0.845 97 R HN 0.367 nan 8.270 nan 0.000 0.430 98 A N 0.577 123.419 122.820 0.037 0.000 1.892 98 A HA -0.212 4.108 4.320 0.000 0.000 0.218 98 A C 2.089 179.687 177.584 0.025 0.000 1.188 98 A CA 1.782 53.835 52.037 0.028 0.000 0.631 98 A CB -0.929 18.085 19.000 0.023 0.000 0.822 98 A HN 0.356 nan 8.150 nan 0.000 0.447 99 L N 0.044 121.283 121.223 0.026 0.000 1.971 99 L HA -0.281 4.059 4.340 0.000 0.000 0.215 99 L C 2.711 179.595 176.870 0.024 0.000 1.072 99 L CA 2.733 57.586 54.840 0.023 0.000 0.758 99 L CB -0.785 41.289 42.059 0.024 0.000 0.889 99 L HN 0.589 nan 8.230 nan 0.000 0.433 100 Q N -0.854 118.965 119.800 0.032 0.000 2.170 100 Q HA -0.175 4.165 4.340 0.000 0.000 0.203 100 Q C 2.291 178.307 176.000 0.027 0.000 0.976 100 Q CA 1.717 57.541 55.803 0.034 0.000 0.858 100 Q CB -0.270 28.499 28.738 0.052 0.000 0.907 100 Q HN 0.584 nan 8.270 nan 0.000 0.433 101 I N 1.222 121.808 120.570 0.027 0.000 2.394 101 I HA -0.227 3.943 4.170 0.000 0.000 0.251 101 I C 2.475 178.593 176.117 0.002 0.000 1.136 101 I CA 1.298 62.605 61.300 0.012 0.000 1.425 101 I CB -0.292 37.717 38.000 0.015 0.000 1.079 101 I HN 0.261 nan 8.210 nan 0.000 0.425 102 S N 0.571 116.276 115.700 0.008 0.000 2.436 102 S HA -0.023 4.447 4.470 0.000 0.000 0.228 102 S C 1.803 176.405 174.600 0.003 0.000 1.014 102 S CA 0.406 58.609 58.200 0.004 0.000 0.950 102 S CB -0.127 63.077 63.200 0.007 0.000 0.784 102 S HN 0.303 nan 8.310 nan 0.000 0.504 103 M N 1.735 121.338 119.600 0.006 0.000 2.682 103 M HA 0.209 4.690 4.480 0.000 0.000 0.235 103 M C 0.051 176.351 176.300 0.000 0.000 1.114 103 M CA 0.321 55.624 55.300 0.006 0.000 1.053 103 M CB -1.265 31.341 32.600 0.011 0.000 1.599 103 M HN 0.361 nan 8.290 nan 0.000 0.520 104 N N 0.539 119.235 118.700 -0.006 0.000 2.815 104 N HA -0.108 4.632 4.740 0.000 0.000 0.248 104 N C -0.181 175.316 175.510 -0.022 0.000 1.110 104 N CA 0.684 53.724 53.050 -0.016 0.000 0.699 104 N CB -0.905 37.573 38.487 -0.014 0.000 1.040 104 N HN 0.493 nan 8.380 nan 0.000 0.555 105 A N 0.454 123.263 122.820 -0.018 0.000 2.259 105 A HA 0.667 4.987 4.320 0.000 0.000 0.278 105 A C -1.919 175.616 177.584 -0.081 0.000 1.107 105 A CA -0.812 51.213 52.037 -0.020 0.000 0.828 105 A CB 0.144 19.157 19.000 0.021 0.000 1.111 105 A HN 0.002 nan 8.150 nan 0.000 0.498 106 P HA 0.332 nan 4.420 nan 0.000 0.271 106 P C -1.031 175.940 177.300 -0.548 0.000 1.216 106 P CA -0.066 62.826 63.100 -0.348 0.000 0.776 106 P CB 0.699 32.143 31.700 -0.426 0.000 0.881 107 V N 4.075 123.687 119.914 -0.503 0.000 2.435 107 V HA 0.233 4.353 4.120 0.000 0.000 0.290 107 V C 0.339 176.115 176.094 -0.530 0.000 1.030 107 V CA -0.111 61.956 62.300 -0.387 0.000 0.881 107 V CB 0.820 32.549 31.823 -0.157 0.000 0.983 107 V HN 0.441 nan 8.190 nan 0.000 0.445 108 F N 3.465 123.418 119.950 0.006 0.000 2.660 108 F HA 0.419 4.946 4.527 -0.000 0.000 0.297 108 F C 0.364 176.166 175.800 0.005 0.000 1.132 108 F CA 0.001 58.004 58.000 0.005 0.000 1.372 108 F CB 0.291 39.295 39.000 0.006 0.000 1.003 108 F HN 0.224 nan 8.300 nan 0.000 0.524 109 V N -1.266 118.698 119.914 0.085 0.000 3.167 109 V HA 0.307 4.427 4.120 0.000 0.000 0.310 109 V C -0.822 175.284 176.094 0.020 0.000 1.207 109 V CA -1.165 61.173 62.300 0.062 0.000 1.059 109 V CB 2.521 34.381 31.823 0.061 0.000 1.079 109 V HN -0.218 nan 8.190 nan 0.000 0.446 110 D N 1.805 122.216 120.400 0.017 0.000 2.249 110 D HA 0.425 5.065 4.640 0.000 0.000 0.246 110 D C -0.647 175.654 176.300 0.003 0.000 1.114 110 D CA -0.239 53.763 54.000 0.003 0.000 0.854 110 D CB 1.598 42.401 40.800 0.006 0.000 1.132 110 D HN 0.159 nan 8.370 nan 0.000 0.461 111 L N 2.513 123.733 121.223 -0.005 0.000 2.433 111 L HA 0.089 4.429 4.340 0.000 0.000 0.284 111 L C 1.245 178.114 176.870 -0.002 0.000 1.120 111 L CA 0.076 54.914 54.840 -0.004 0.000 0.879 111 L CB -0.324 41.729 42.059 -0.010 0.000 1.232 111 L HN 0.276 nan 8.230 nan 0.000 0.454 112 E N 2.646 122.848 120.200 0.002 0.000 2.780 112 E HA 0.210 4.560 4.350 0.000 0.000 0.234 112 E C 1.397 177.998 176.600 0.001 0.000 1.425 112 E CA 0.870 57.271 56.400 0.002 0.000 1.481 112 E CB -0.651 29.052 29.700 0.004 0.000 1.357 112 E HN 0.820 nan 8.360 nan 0.000 0.431 113 G N -0.081 108.718 108.800 -0.001 0.000 2.194 113 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 113 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 113 G C 0.097 174.996 174.900 -0.002 0.000 0.987 113 G CA -0.201 44.898 45.100 -0.002 0.000 0.635 113 G HN 0.311 nan 8.290 nan 0.000 0.520 114 E N 0.813 121.012 120.200 -0.001 0.000 2.413 114 E HA 0.400 4.750 4.350 0.000 0.000 0.263 114 E C 1.357 177.956 176.600 -0.002 0.000 1.015 114 E CA 1.151 57.551 56.400 0.000 0.000 0.916 114 E CB 1.052 30.753 29.700 0.003 0.000 0.947 114 E HN 0.685 nan 8.360 nan 0.000 0.440 115 T N -1.814 112.739 114.554 -0.002 0.000 3.253 115 T HA 0.039 4.389 4.350 0.000 0.000 0.299 115 T C -0.133 174.567 174.700 -0.001 0.000 0.927 115 T CA -0.563 61.535 62.100 -0.003 0.000 0.926 115 T CB 0.296 69.162 68.868 -0.004 0.000 1.183 115 T HN 0.228 nan 8.240 nan 0.000 0.557 116 D N 2.724 123.125 120.400 0.001 0.000 2.233 116 D HA 0.291 4.931 4.640 0.000 0.000 0.240 116 D C -1.415 174.888 176.300 0.005 0.000 1.074 116 D CA -2.233 51.768 54.000 0.003 0.000 0.838 116 D CB 2.749 43.551 40.800 0.004 0.000 1.124 116 D HN -0.038 nan 8.370 nan 0.000 0.475 117 P HA -0.193 nan 4.420 nan 0.000 0.215 117 P C 1.717 179.026 177.300 0.014 0.000 1.157 117 P CA 0.576 63.681 63.100 0.009 0.000 0.874 117 P CB 0.431 32.136 31.700 0.009 0.000 0.790 118 L N -0.255 120.976 121.223 0.013 0.000 2.046 118 L HA -0.057 4.283 4.340 0.000 0.000 0.208 118 L C 2.743 179.621 176.870 0.014 0.000 1.077 118 L CA 1.812 56.660 54.840 0.014 0.000 0.747 118 L CB -1.258 40.808 42.059 0.011 0.000 0.896 118 L HN -0.270 nan 8.230 nan 0.000 0.432 119 R N -0.162 120.345 120.500 0.011 0.000 2.073 119 R HA -0.072 4.268 4.340 0.000 0.000 0.234 119 R C 2.229 178.538 176.300 0.015 0.000 1.134 119 R CA 2.069 58.176 56.100 0.011 0.000 0.952 119 R CB -0.601 29.704 30.300 0.008 0.000 0.850 119 R HN 0.476 nan 8.270 nan 0.000 0.433 120 I N -0.180 120.399 120.570 0.015 0.000 2.361 120 I HA -0.258 3.912 4.170 0.000 0.000 0.251 120 I C 2.198 178.335 176.117 0.032 0.000 1.133 120 I CA 1.255 62.566 61.300 0.019 0.000 1.413 120 I CB -0.341 37.666 38.000 0.012 0.000 1.073 120 I HN 0.237 nan 8.210 nan 0.000 0.424 121 A N 0.889 123.729 122.820 0.032 0.000 1.872 121 A HA -0.145 4.175 4.320 0.000 0.000 0.214 121 A C 2.368 179.972 177.584 0.035 0.000 1.187 121 A CA 1.175 53.237 52.037 0.041 0.000 0.614 121 A CB -0.451 18.570 19.000 0.036 0.000 0.826 121 A HN 0.297 nan 8.150 nan 0.000 0.442 122 M N -0.769 118.846 119.600 0.025 0.000 2.213 122 M HA -0.144 4.336 4.480 0.000 0.000 0.263 122 M C 2.174 178.488 176.300 0.022 0.000 1.062 122 M CA 1.899 57.211 55.300 0.020 0.000 1.105 122 M CB -0.453 32.156 32.600 0.014 0.000 1.385 122 M HN 0.467 nan 8.290 nan 0.000 0.417 123 K N 0.911 121.326 120.400 0.026 0.000 2.076 123 K HA -0.101 4.219 4.320 0.000 0.000 0.204 123 K C 1.702 178.325 176.600 0.038 0.000 1.051 123 K CA 1.079 57.383 56.287 0.027 0.000 0.949 123 K CB 0.150 32.665 32.500 0.025 0.000 0.726 123 K HN 0.308 nan 8.250 nan 0.000 0.443 124 E N 0.437 120.668 120.200 0.052 0.000 2.110 124 E HA -0.202 4.148 4.350 0.000 0.000 0.193 124 E C 1.891 178.521 176.600 0.049 0.000 0.988 124 E CA 0.945 57.388 56.400 0.071 0.000 0.804 124 E CB -0.033 29.732 29.700 0.107 0.000 0.745 124 E HN 0.198 nan 8.360 nan 0.000 0.458 125 L N 0.486 121.731 121.223 0.037 0.000 2.217 125 L HA -0.000 4.340 4.340 0.000 0.000 0.211 125 L C 2.065 178.946 176.870 0.018 0.000 1.107 125 L CA 1.398 56.253 54.840 0.025 0.000 0.783 125 L CB -0.187 41.885 42.059 0.021 0.000 0.919 125 L HN -0.016 nan 8.230 nan 0.000 0.442 126 A N -1.181 121.651 122.820 0.020 0.000 2.067 126 A HA -0.045 4.275 4.320 0.000 0.000 0.217 126 A C 1.823 179.416 177.584 0.015 0.000 1.156 126 A CA 1.041 53.087 52.037 0.015 0.000 0.683 126 A CB -0.327 18.682 19.000 0.014 0.000 0.808 126 A HN 0.569 nan 8.150 nan 0.000 0.455 127 E N -0.100 120.113 120.200 0.021 0.000 2.496 127 E HA 0.093 4.443 4.350 0.000 0.000 0.200 127 E C -0.373 176.237 176.600 0.016 0.000 1.016 127 E CA -0.495 55.918 56.400 0.021 0.000 0.962 127 E CB 0.265 29.983 29.700 0.031 0.000 1.071 127 E HN 0.125 nan 8.360 nan 0.000 0.457 128 K N 1.048 121.455 120.400 0.011 0.000 3.010 128 K HA -0.226 4.094 4.320 0.000 0.000 0.255 128 K C -0.323 176.271 176.600 -0.009 0.000 0.929 128 K CA 0.969 57.257 56.287 0.002 0.000 0.687 128 K CB -1.219 31.279 32.500 -0.003 0.000 1.304 128 K HN 0.297 nan 8.250 nan 0.000 0.479 129 K N 0.320 120.722 120.400 0.003 0.000 3.095 129 K HA 0.306 4.626 4.320 0.000 0.000 0.220 129 K C 0.209 176.775 176.600 -0.057 0.000 1.216 129 K CA -0.153 56.122 56.287 -0.019 0.000 1.167 129 K CB 0.388 32.921 32.500 0.055 0.000 1.199 129 K HN 0.125 nan 8.250 nan 0.000 0.458 130 I N 3.010 123.542 120.570 -0.064 0.000 2.354 130 I HA 0.156 4.326 4.170 0.000 0.000 0.286 130 I C -1.650 174.389 176.117 -0.131 0.000 1.007 130 I CA -2.289 58.969 61.300 -0.069 0.000 1.167 130 I CB 1.709 39.709 38.000 -0.001 0.000 1.320 130 I HN -0.004 nan 8.210 nan 0.000 0.458 131 P HA 0.073 nan 4.420 nan 0.000 0.285 131 P C -0.429 176.816 177.300 -0.092 0.000 1.521 131 P CA 0.493 63.465 63.100 -0.215 0.000 0.792 131 P CB -0.172 31.311 31.700 -0.361 0.000 1.613 132 L N -0.652 120.544 121.223 -0.045 0.000 2.330 132 L HA 0.565 4.905 4.340 0.000 0.000 0.271 132 L C 0.120 177.000 176.870 0.016 0.000 1.013 132 L CA -1.286 53.551 54.840 -0.004 0.000 0.816 132 L CB 2.263 44.330 42.059 0.015 0.000 1.287 132 L HN -0.314 nan 8.230 nan 0.000 0.435 133 V N 2.621 122.554 119.914 0.031 0.000 2.588 133 V HA 0.428 4.548 4.120 0.000 0.000 0.304 133 V C -0.147 175.991 176.094 0.073 0.000 1.042 133 V CA -0.427 61.908 62.300 0.059 0.000 0.877 133 V CB 2.290 34.143 31.823 0.050 0.000 0.996 133 V HN 0.482 nan 8.190 nan 0.000 0.425 134 I N 4.635 125.270 120.570 0.107 0.000 2.325 134 I HA 0.440 4.610 4.170 0.000 0.000 0.291 134 I C 0.469 176.655 176.117 0.115 0.000 1.019 134 I CA -0.195 61.163 61.300 0.096 0.000 1.302 134 I CB 0.933 38.984 38.000 0.085 0.000 1.401 134 I HN 0.539 nan 8.210 nan 0.000 0.485 135 R N 7.276 127.805 120.500 0.048 0.000 2.230 135 R HA 0.367 4.707 4.340 0.000 0.000 0.337 135 R C -0.569 175.648 176.300 -0.138 0.000 1.063 135 R CA -0.588 55.491 56.100 -0.034 0.000 0.935 135 R CB 0.443 30.623 30.300 -0.201 0.000 1.121 135 R HN 0.549 nan 8.270 nan 0.000 0.486 136 R N 3.608 124.100 120.500 -0.013 0.000 2.298 136 R HA 0.121 4.461 4.340 0.000 0.000 0.310 136 R C -0.892 175.349 176.300 -0.098 0.000 1.068 136 R CA -0.067 56.027 56.100 -0.010 0.000 0.957 136 R CB 0.702 31.039 30.300 0.061 0.000 1.003 136 R HN 0.487 nan 8.270 nan 0.000 0.454 137 Y N 2.515 122.895 120.300 0.133 0.000 2.342 137 Y HA 0.293 4.843 4.550 0.000 0.000 0.334 137 Y C 0.428 176.390 175.900 0.104 0.000 1.067 137 Y CA -0.646 57.538 58.100 0.140 0.000 1.128 137 Y CB 1.171 39.679 38.460 0.080 0.000 1.200 137 Y HN 0.289 nan 8.280 nan 0.000 0.464 138 L N 5.397 126.775 121.223 0.259 0.000 2.379 138 L HA 0.332 4.672 4.340 0.000 0.000 0.269 138 L C -1.143 175.819 176.870 0.153 0.000 1.084 138 L CA -1.868 53.069 54.840 0.162 0.000 0.802 138 L CB 1.183 43.315 42.059 0.121 0.000 1.175 138 L HN 0.497 nan 8.230 nan 0.000 0.448 139 P HA -0.227 nan 4.420 nan 0.000 0.219 139 P C 0.476 177.818 177.300 0.069 0.000 1.144 139 P CA 1.520 64.662 63.100 0.070 0.000 0.806 139 P CB 0.089 31.817 31.700 0.047 0.000 0.771 140 D N -1.434 119.016 120.400 0.083 0.000 2.346 140 D HA 0.024 4.664 4.640 0.000 0.000 0.206 140 D C 1.520 177.881 176.300 0.102 0.000 1.001 140 D CA 1.230 55.276 54.000 0.075 0.000 0.871 140 D CB -0.150 40.688 40.800 0.064 0.000 0.943 140 D HN 0.290 nan 8.370 nan 0.000 0.518 141 G N -0.011 108.886 108.800 0.161 0.000 2.296 141 G HA2 -0.195 3.765 3.960 0.000 0.000 0.188 141 G HA3 -0.195 3.765 3.960 0.000 0.000 0.188 141 G C 0.365 175.475 174.900 0.350 0.000 1.000 141 G CA 0.151 45.387 45.100 0.226 0.000 0.672 141 G HN 0.378 nan 8.290 nan 0.000 0.483 142 S N 0.048 115.898 115.700 0.250 0.000 2.606 142 S HA 0.722 5.192 4.470 0.000 0.000 0.257 142 S C -0.261 174.519 174.600 0.300 0.000 1.327 142 S CA 0.925 59.242 58.200 0.195 0.000 0.984 142 S CB 0.474 63.712 63.200 0.063 0.000 0.941 142 S HN 1.471 nan 8.310 nan 0.000 0.576 143 F N -1.506 118.436 119.950 -0.014 0.000 2.669 143 F HA 0.532 5.059 4.527 -0.000 0.000 0.315 143 F C -1.342 174.413 175.800 -0.074 0.000 1.109 143 F CA -0.943 56.975 58.000 -0.137 0.000 1.028 143 F CB 0.921 39.660 39.000 -0.436 0.000 1.287 143 F HN 0.457 nan 8.300 nan 0.000 0.452 144 E N 2.619 122.864 120.200 0.074 0.000 2.171 144 E HA 0.354 4.704 4.350 0.000 0.000 0.271 144 E C -1.524 175.235 176.600 0.266 0.000 0.916 144 E CA -1.074 55.376 56.400 0.083 0.000 0.774 144 E CB 2.158 32.023 29.700 0.275 0.000 1.128 144 E HN 0.454 nan 8.360 nan 0.000 0.403 145 D N 2.106 122.577 120.400 0.118 0.000 2.198 145 D HA 0.321 4.961 4.640 0.000 0.000 0.245 145 D C -1.088 175.239 176.300 0.046 0.000 1.079 145 D CA -0.126 53.978 54.000 0.172 0.000 0.854 145 D CB 0.641 41.511 40.800 0.116 0.000 1.148 145 D HN 0.280 nan 8.370 nan 0.000 0.456 146 W N 0.971 122.276 121.300 0.008 0.000 2.883 146 W HA 0.321 4.981 4.660 -0.000 0.000 0.335 146 W C 0.133 176.648 176.519 -0.005 0.000 1.083 146 W CA -0.880 56.463 57.345 -0.002 0.000 1.233 146 W CB 1.180 30.641 29.460 0.001 0.000 1.412 146 W HN 0.190 nan 8.180 nan 0.000 0.490 147 S N 0.571 116.392 115.700 0.202 0.000 2.610 147 S HA 0.298 4.768 4.470 0.000 0.000 0.273 147 S C 0.867 175.534 174.600 0.112 0.000 1.274 147 S CA -0.294 57.971 58.200 0.107 0.000 1.023 147 S CB 1.343 64.567 63.200 0.040 0.000 0.962 147 S HN 0.844 nan 8.310 nan 0.000 0.523 148 V N -0.163 119.789 119.914 0.062 0.000 2.490 148 V HA -0.132 3.988 4.120 0.000 0.000 0.250 148 V C 2.088 178.204 176.094 0.037 0.000 1.061 148 V CA 1.867 64.195 62.300 0.047 0.000 1.064 148 V CB -1.409 30.428 31.823 0.023 0.000 0.670 148 V HN 0.950 nan 8.190 nan 0.000 0.461 149 E N 0.732 120.946 120.200 0.023 0.000 2.013 149 E HA -0.276 4.074 4.350 0.000 0.000 0.202 149 E C 2.272 178.889 176.600 0.029 0.000 1.018 149 E CA 2.355 58.762 56.400 0.011 0.000 0.834 149 E CB -0.280 29.417 29.700 -0.005 0.000 0.770 149 E HN 0.799 nan 8.360 nan 0.000 0.459 150 E N 0.625 120.860 120.200 0.057 0.000 2.048 150 E HA -0.191 4.159 4.350 0.000 0.000 0.202 150 E C 0.674 177.345 176.600 0.118 0.000 1.021 150 E CA 0.542 56.999 56.400 0.096 0.000 0.825 150 E CB -0.396 29.404 29.700 0.167 0.000 0.756 150 E HN 0.209 nan 8.360 nan 0.000 0.454 151 L N 2.384 123.702 121.223 0.159 0.000 2.640 151 L HA -0.081 4.259 4.340 0.000 0.000 0.280 151 L C 0.585 177.438 176.870 -0.029 0.000 1.229 151 L CA 0.018 54.898 54.840 0.066 0.000 0.919 151 L CB -0.167 41.915 42.059 0.038 0.000 1.168 151 L HN 0.120 nan 8.230 nan 0.000 0.496 152 I N 3.552 124.041 120.570 -0.136 0.000 3.004 152 I HA 0.076 4.246 4.170 0.000 0.000 0.287 152 I C 0.483 176.543 176.117 -0.096 0.000 1.144 152 I CA -0.205 60.965 61.300 -0.217 0.000 1.353 152 I CB 0.880 38.505 38.000 -0.624 0.000 1.417 152 I HN 0.397 nan 8.210 nan 0.000 0.602 153 V N -0.471 119.415 119.914 -0.046 0.000 2.502 153 V HA 0.221 4.341 4.120 0.000 0.000 0.261 153 V C 0.154 176.279 176.094 0.051 0.000 0.996 153 V CA -0.600 61.709 62.300 0.016 0.000 1.095 153 V CB 0.427 32.252 31.823 0.003 0.000 1.325 153 V HN 0.757 nan 8.190 nan 0.000 0.574 154 D N 1.794 122.274 120.400 0.133 0.000 2.088 154 D HA -0.036 4.604 4.640 0.000 0.000 0.196 154 D C 1.228 177.569 176.300 0.069 0.000 0.983 154 D CA 1.426 55.510 54.000 0.140 0.000 0.846 154 D CB 0.022 40.977 40.800 0.257 0.000 0.992 154 D HN 0.529 nan 8.370 nan 0.000 0.448 155 L N 0.000 121.256 121.223 0.055 0.000 2.949 155 L HA 0.000 4.340 4.340 0.000 0.000 0.249 155 L CA 0.000 54.843 54.840 0.005 0.000 0.813 155 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502