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 3d0p_1_C DATA FIRST_RESID 62 DATA SEQUENCE EIIWESLSVD VGSQGNPGIV EYKGVDTKTG EVLFEREPIP IGTNNMGEFL DATA SEQUENCE AIVHGLRYLK ERNSRKPIYS NSQTAIKWVK DKKAKSTLVR NEETALIWKL DATA SEQUENCE VDEAEEWLNT HTYETPILKW QTDKWGEIKA DYG 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.351 176.600 -0.416 0.000 1.382 62 E CA 0.000 56.307 56.400 -0.155 0.000 0.976 62 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 63 I N 2.514 122.681 120.570 -0.672 0.000 2.465 63 I HA 0.319 4.490 4.170 0.001 0.000 0.291 63 I C -0.311 175.392 176.117 -0.691 0.000 1.014 63 I CA -0.950 59.724 61.300 -1.044 0.000 1.093 63 I CB 1.474 38.372 38.000 -1.838 0.000 1.267 63 I HN 0.360 nan 8.210 nan 0.000 0.431 64 I N 5.651 126.046 120.570 -0.292 0.000 2.294 64 I HA 0.039 4.209 4.170 0.001 0.000 0.295 64 I C 0.427 176.496 176.117 -0.080 0.000 1.098 64 I CA -0.109 61.134 61.300 -0.096 0.000 1.277 64 I CB -0.028 38.005 38.000 0.055 0.000 1.434 64 I HN 0.792 nan 8.210 nan 0.000 0.498 65 W N 3.159 124.505 121.300 0.077 0.000 2.402 65 W HA -0.047 4.614 4.660 0.001 0.000 0.286 65 W C 1.145 177.713 176.519 0.082 0.000 1.221 65 W CA 0.181 57.565 57.345 0.066 0.000 1.257 65 W CB 0.144 29.611 29.460 0.012 0.000 1.120 65 W HN 0.362 nan 8.180 nan 0.000 0.551 66 E N 1.562 121.915 120.200 0.256 0.000 1.892 66 E HA 0.109 4.459 4.350 0.001 0.000 0.271 66 E C 0.017 176.706 176.600 0.149 0.000 1.146 66 E CA 0.177 56.683 56.400 0.176 0.000 1.096 66 E CB -0.268 29.512 29.700 0.133 0.000 1.155 66 E HN 0.074 nan 8.360 nan 0.000 0.458 67 S N 0.699 116.500 115.700 0.169 0.000 2.671 67 S HA 0.613 5.083 4.470 0.001 0.000 0.277 67 S C -0.858 173.821 174.600 0.131 0.000 1.165 67 S CA -1.054 57.237 58.200 0.152 0.000 0.822 67 S CB 1.623 64.963 63.200 0.234 0.000 1.150 67 S HN 0.176 nan 8.310 nan 0.000 0.479 68 L N 1.432 122.717 121.223 0.103 0.000 2.307 68 L HA 0.751 5.091 4.340 0.001 0.000 0.284 68 L C -0.646 176.258 176.870 0.055 0.000 1.023 68 L CA 0.066 54.938 54.840 0.053 0.000 0.810 68 L CB 1.696 43.792 42.059 0.062 0.000 1.231 68 L HN 0.820 nan 8.230 nan 0.000 0.423 69 S N 3.864 119.546 115.700 -0.031 0.000 2.451 69 S HA 0.710 5.181 4.470 0.001 0.000 0.301 69 S C -0.719 173.802 174.600 -0.132 0.000 1.116 69 S CA -0.606 57.553 58.200 -0.068 0.000 1.093 69 S CB 1.431 64.499 63.200 -0.221 0.000 1.017 69 S HN 0.612 nan 8.310 nan 0.000 0.482 70 V N 0.596 120.467 119.914 -0.072 0.000 2.513 70 V HA 0.809 4.930 4.120 0.001 0.000 0.299 70 V C -1.289 174.783 176.094 -0.036 0.000 1.035 70 V CA -0.791 61.468 62.300 -0.070 0.000 0.889 70 V CB 1.817 33.643 31.823 0.006 0.000 0.988 70 V HN 0.651 nan 8.190 nan 0.000 0.440 71 D N 2.576 122.983 120.400 0.011 0.000 2.819 71 D HA 0.593 5.233 4.640 0.001 0.000 0.232 71 D C -0.847 175.613 176.300 0.266 0.000 1.160 71 D CA -0.309 53.748 54.000 0.096 0.000 0.858 71 D CB 2.413 43.237 40.800 0.040 0.000 1.610 71 D HN 0.635 nan 8.370 nan 0.000 0.481 72 V N 0.324 120.359 119.914 0.201 0.000 2.630 72 V HA 0.839 4.959 4.120 0.001 0.000 0.305 72 V C -0.046 176.015 176.094 -0.055 0.000 1.046 72 V CA -0.339 62.029 62.300 0.113 0.000 0.934 72 V CB 1.755 33.606 31.823 0.045 0.000 1.003 72 V HN 0.622 nan 8.190 nan 0.000 0.451 73 G N 2.808 111.299 108.800 -0.515 0.000 2.478 73 G HA2 0.588 4.548 3.960 0.001 0.000 0.317 73 G HA3 0.588 4.548 3.960 0.001 0.000 0.317 73 G C -0.882 173.803 174.900 -0.358 0.000 1.259 73 G CA -0.229 44.408 45.100 -0.772 0.000 0.933 73 G HN 1.054 nan 8.290 nan 0.000 0.478 74 S N 1.590 117.172 115.700 -0.197 0.000 2.599 74 S HA 0.425 4.895 4.470 0.001 0.000 0.269 74 S C -1.480 173.079 174.600 -0.070 0.000 1.135 74 S CA -0.643 57.491 58.200 -0.111 0.000 1.027 74 S CB 1.249 64.405 63.200 -0.075 0.000 1.129 74 S HN 0.473 nan 8.310 nan 0.000 0.458 75 Q N 2.182 121.946 119.800 -0.060 0.000 2.290 75 Q HA 0.589 4.930 4.340 0.001 0.000 0.269 75 Q C -0.125 175.858 176.000 -0.028 0.000 1.016 75 Q CA 0.134 55.916 55.803 -0.034 0.000 0.754 75 Q CB 1.326 30.049 28.738 -0.026 0.000 1.247 75 Q HN 1.475 nan 8.270 nan 0.000 0.451 76 G N 3.153 111.941 108.800 -0.019 0.000 3.391 76 G HA2 -0.180 3.780 3.960 0.001 0.000 0.683 76 G HA3 -0.180 3.780 3.960 0.001 0.000 0.683 76 G C -0.841 174.050 174.900 -0.016 0.000 1.071 76 G CA -0.659 44.432 45.100 -0.014 0.000 0.904 76 G HN 0.524 nan 8.290 nan 0.000 0.452 77 N N 2.242 120.937 118.700 -0.009 0.000 2.571 77 N HA 0.652 5.392 4.740 0.001 0.000 0.286 77 N C -1.946 173.565 175.510 0.003 0.000 1.138 77 N CA -1.202 51.843 53.050 -0.007 0.000 0.859 77 N CB 1.673 40.153 38.487 -0.012 0.000 1.414 77 N HN 0.444 nan 8.380 nan 0.000 0.529 78 P HA 0.639 nan 4.420 nan 0.000 0.272 78 P C 0.210 177.510 177.300 -0.000 0.000 1.223 78 P CA -0.199 62.904 63.100 0.005 0.000 0.784 78 P CB 1.066 32.777 31.700 0.018 0.000 0.923 79 G N -0.199 108.597 108.800 -0.007 0.000 2.360 79 G HA2 0.218 4.179 3.960 0.001 0.000 0.276 79 G HA3 0.218 4.179 3.960 0.001 0.000 0.276 79 G C -1.251 173.637 174.900 -0.020 0.000 1.256 79 G CA -0.909 44.184 45.100 -0.011 0.000 0.890 79 G HN 0.480 nan 8.290 nan 0.000 0.486 80 I N 1.413 121.966 120.570 -0.028 0.000 2.598 80 I HA 0.381 4.552 4.170 0.001 0.000 0.284 80 I C 0.516 176.596 176.117 -0.061 0.000 1.140 80 I CA -0.243 61.033 61.300 -0.040 0.000 1.420 80 I CB 0.869 38.843 38.000 -0.043 0.000 1.387 80 I HN 0.491 nan 8.210 nan 0.000 0.553 81 V N 3.624 123.502 119.914 -0.060 0.000 2.709 81 V HA 0.739 4.859 4.120 0.001 0.000 0.308 81 V C -0.647 175.393 176.094 -0.090 0.000 1.062 81 V CA -0.574 61.682 62.300 -0.074 0.000 0.901 81 V CB 1.784 33.593 31.823 -0.024 0.000 1.003 81 V HN 0.889 nan 8.190 nan 0.000 0.425 82 E N 3.987 124.087 120.200 -0.167 0.000 2.433 82 E HA 0.800 5.150 4.350 0.001 0.000 0.273 82 E C -1.689 174.841 176.600 -0.117 0.000 0.950 82 E CA -0.957 55.324 56.400 -0.197 0.000 0.796 82 E CB 2.839 32.383 29.700 -0.260 0.000 1.330 82 E HN 1.040 nan 8.360 nan 0.000 0.455 83 Y N -1.352 118.941 120.300 -0.013 0.000 2.670 83 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 83 Y C -1.548 174.442 175.900 0.150 0.000 1.185 83 Y CA -1.200 56.966 58.100 0.110 0.000 1.053 83 Y CB 1.469 39.973 38.460 0.074 0.000 1.298 83 Y HN 0.840 nan 8.280 nan 0.000 0.459 84 K N 0.488 121.086 120.400 0.331 0.000 2.556 84 K HA 0.832 5.153 4.320 0.001 0.000 0.274 84 K C -1.372 174.974 176.600 -0.423 0.000 0.966 84 K CA -1.062 55.160 56.287 -0.107 0.000 0.865 84 K CB 2.308 34.681 32.500 -0.211 0.000 1.444 84 K HN 1.239 nan 8.250 nan 0.000 0.433 85 G N 0.920 108.993 108.800 -1.211 0.000 2.544 85 G HA2 0.561 4.521 3.960 0.001 0.000 0.313 85 G HA3 0.561 4.521 3.960 0.001 0.000 0.313 85 G C -0.902 173.484 174.900 -0.857 0.000 1.316 85 G CA -0.714 43.593 45.100 -1.321 0.000 0.944 85 G HN 0.695 nan 8.290 nan 0.000 0.489 86 V N -0.031 119.593 119.914 -0.483 0.000 2.823 86 V HA 0.639 4.760 4.120 0.001 0.000 0.312 86 V C -0.486 175.489 176.094 -0.198 0.000 1.072 86 V CA -1.304 60.801 62.300 -0.324 0.000 0.937 86 V CB 2.155 33.812 31.823 -0.276 0.000 1.013 86 V HN 0.610 nan 8.190 nan 0.000 0.430 87 D N 2.649 122.971 120.400 -0.130 0.000 2.401 87 D HA 0.096 4.736 4.640 0.001 0.000 0.254 87 D C 1.164 177.453 176.300 -0.019 0.000 1.192 87 D CA 0.599 54.576 54.000 -0.039 0.000 0.885 87 D CB 1.842 42.634 40.800 -0.013 0.000 1.147 87 D HN 0.787 nan 8.370 nan 0.000 0.478 88 T N 3.836 118.415 114.554 0.040 0.000 2.833 88 T HA -0.162 4.189 4.350 0.001 0.000 0.269 88 T C 1.700 176.496 174.700 0.161 0.000 1.054 88 T CA 1.077 63.220 62.100 0.072 0.000 1.135 88 T CB 0.210 69.167 68.868 0.149 0.000 0.869 88 T HN 0.474 nan 8.240 nan 0.000 0.466 89 K N 0.601 121.095 120.400 0.157 0.000 2.078 89 K HA -0.050 4.270 4.320 0.001 0.000 0.203 89 K C 2.501 179.107 176.600 0.010 0.000 1.043 89 K CA 1.464 57.821 56.287 0.116 0.000 0.960 89 K CB -0.051 32.517 32.500 0.113 0.000 0.761 89 K HN 0.403 nan 8.250 nan 0.000 0.448 90 T N -3.479 111.075 114.554 0.000 0.000 3.051 90 T HA 0.184 4.534 4.350 0.001 0.000 0.255 90 T C 1.408 176.079 174.700 -0.047 0.000 1.085 90 T CA 0.693 62.776 62.100 -0.028 0.000 1.109 90 T CB 0.273 69.129 68.868 -0.020 0.000 0.921 90 T HN 0.430 nan 8.240 nan 0.000 0.488 91 G N 1.397 110.163 108.800 -0.057 0.000 2.184 91 G HA2 -0.293 3.667 3.960 0.001 0.000 0.264 91 G HA3 -0.293 3.667 3.960 0.001 0.000 0.264 91 G C -0.134 174.700 174.900 -0.110 0.000 0.975 91 G CA 0.286 45.330 45.100 -0.094 0.000 0.642 91 G HN 0.828 nan 8.290 nan 0.000 0.536 92 E N 0.614 120.762 120.200 -0.086 0.000 2.493 92 E HA 0.276 4.627 4.350 0.001 0.000 0.255 92 E C 0.633 177.148 176.600 -0.141 0.000 0.999 92 E CA -0.263 56.084 56.400 -0.089 0.000 0.934 92 E CB 0.432 30.101 29.700 -0.051 0.000 0.940 92 E HN 0.175 nan 8.360 nan 0.000 0.473 93 V N 7.264 127.084 119.914 -0.157 0.000 2.421 93 V HA -0.075 4.045 4.120 0.001 0.000 0.271 93 V C 1.047 177.018 176.094 -0.204 0.000 1.031 93 V CA -0.100 62.066 62.300 -0.223 0.000 1.032 93 V CB 0.754 32.456 31.823 -0.201 0.000 1.009 93 V HN 0.724 nan 8.190 nan 0.000 0.477 94 L N 6.008 127.036 121.223 -0.326 0.000 2.298 94 L HA 0.372 4.712 4.340 0.001 0.000 0.209 94 L C 0.308 177.065 176.870 -0.188 0.000 1.084 94 L CA 1.216 55.896 54.840 -0.267 0.000 0.816 94 L CB -0.503 41.293 42.059 -0.439 0.000 0.967 94 L HN 0.745 nan 8.230 nan 0.000 0.460 95 F N -2.703 117.060 119.950 -0.312 0.000 2.668 95 F HA 0.706 5.234 4.527 0.000 0.000 0.309 95 F C -0.683 174.960 175.800 -0.261 0.000 1.117 95 F CA -1.484 56.355 58.000 -0.268 0.000 0.951 95 F CB 1.458 40.229 39.000 -0.382 0.000 1.323 95 F HN -0.127 nan 8.300 nan 0.000 0.451 96 E N 1.161 121.353 120.200 -0.014 0.000 2.352 96 E HA 0.526 4.877 4.350 0.001 0.000 0.280 96 E C -1.925 174.557 176.600 -0.196 0.000 0.930 96 E CA -0.972 55.352 56.400 -0.127 0.000 0.765 96 E CB 1.906 31.534 29.700 -0.119 0.000 1.219 96 E HN 0.732 nan 8.360 nan 0.000 0.434 97 R N 2.798 123.016 120.500 -0.470 0.000 2.255 97 R HA 0.267 4.608 4.340 0.001 0.000 0.326 97 R C -0.673 175.439 176.300 -0.312 0.000 0.986 97 R CA -0.401 55.378 56.100 -0.536 0.000 0.847 97 R CB 0.696 30.261 30.300 -1.226 0.000 1.111 97 R HN 0.442 nan 8.270 nan 0.000 0.452 98 E N 4.634 124.732 120.200 -0.169 0.000 2.422 98 E HA 0.132 4.483 4.350 0.001 0.000 0.260 98 E C -2.087 174.449 176.600 -0.107 0.000 1.108 98 E CA -1.868 54.468 56.400 -0.106 0.000 0.943 98 E CB 0.052 29.715 29.700 -0.061 0.000 0.961 98 E HN 0.487 nan 8.360 nan 0.000 0.443 99 P HA 0.027 nan 4.420 nan 0.000 0.264 99 P C -0.444 176.826 177.300 -0.050 0.000 1.193 99 P CA 0.598 63.653 63.100 -0.075 0.000 0.763 99 P CB 0.283 31.946 31.700 -0.062 0.000 0.810 100 I N 6.573 127.119 120.570 -0.040 0.000 2.321 100 I HA 0.194 4.365 4.170 0.001 0.000 0.291 100 I C -1.399 174.710 176.117 -0.012 0.000 0.998 100 I CA -2.270 59.021 61.300 -0.014 0.000 1.227 100 I CB 1.846 39.849 38.000 0.005 0.000 1.368 100 I HN 0.281 nan 8.210 nan 0.000 0.466 101 P HA -0.085 nan 4.420 nan 0.000 0.216 101 P C -0.035 177.264 177.300 -0.001 0.000 1.153 101 P CA 1.407 64.505 63.100 -0.003 0.000 0.858 101 P CB 0.252 31.956 31.700 0.005 0.000 0.789 102 I N -1.261 119.312 120.570 0.006 0.000 2.447 102 I HA 0.552 4.723 4.170 0.001 0.000 0.287 102 I C 0.559 176.673 176.117 -0.005 0.000 1.023 102 I CA -0.233 61.071 61.300 0.007 0.000 1.083 102 I CB 1.316 39.331 38.000 0.025 0.000 1.245 102 I HN -0.019 nan 8.210 nan 0.000 0.434 103 G N 4.028 112.818 108.800 -0.018 0.000 2.619 103 G HA2 0.658 4.619 3.960 0.001 0.000 0.305 103 G HA3 0.658 4.619 3.960 0.001 0.000 0.305 103 G C -1.044 173.835 174.900 -0.035 0.000 1.330 103 G CA -0.330 44.744 45.100 -0.044 0.000 0.789 103 G HN 0.548 nan 8.290 nan 0.000 0.487 104 T N -1.887 112.641 114.554 -0.043 0.000 2.932 104 T HA 0.419 4.770 4.350 0.001 0.000 0.289 104 T C 1.451 176.144 174.700 -0.011 0.000 1.039 104 T CA 0.105 62.194 62.100 -0.018 0.000 1.024 104 T CB 1.830 70.698 68.868 0.000 0.000 1.090 104 T HN 0.719 nan 8.240 nan 0.000 0.496 105 N N 2.597 121.285 118.700 -0.019 0.000 2.060 105 N HA -0.241 4.499 4.740 0.001 0.000 0.195 105 N C 1.098 176.588 175.510 -0.034 0.000 1.028 105 N CA 1.801 54.833 53.050 -0.029 0.000 0.861 105 N CB -1.092 37.372 38.487 -0.039 0.000 1.029 105 N HN 0.611 nan 8.380 nan 0.000 0.428 106 N N 0.449 119.112 118.700 -0.061 0.000 2.171 106 N HA 0.027 4.767 4.740 0.001 0.000 0.184 106 N C 1.874 177.421 175.510 0.062 0.000 1.021 106 N CA 0.980 53.933 53.050 -0.162 0.000 0.854 106 N CB -0.280 37.975 38.487 -0.387 0.000 0.994 106 N HN 0.382 nan 8.380 nan 0.000 0.426 107 M N 0.118 119.819 119.600 0.167 0.000 2.117 107 M HA -0.066 4.414 4.480 0.001 0.000 0.262 107 M C 2.226 178.631 176.300 0.175 0.000 1.065 107 M CA 1.689 57.104 55.300 0.192 0.000 1.114 107 M CB -0.586 31.988 32.600 -0.043 0.000 1.361 107 M HN 0.160 nan 8.290 nan 0.000 0.408 108 G N -0.247 108.610 108.800 0.096 0.000 2.421 108 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 108 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 108 G C 1.348 176.268 174.900 0.033 0.000 1.171 108 G CA 1.209 46.374 45.100 0.109 0.000 0.775 108 G HN 0.402 nan 8.290 nan 0.000 0.543 109 E N -0.107 120.110 120.200 0.029 0.000 2.106 109 E HA -0.070 4.281 4.350 0.001 0.000 0.192 109 E C 1.961 178.558 176.600 -0.004 0.000 0.984 109 E CA 0.477 56.868 56.400 -0.015 0.000 0.806 109 E CB -0.482 29.207 29.700 -0.019 0.000 0.750 109 E HN 0.326 nan 8.360 nan 0.000 0.458 110 F N 0.787 120.712 119.950 -0.042 0.000 2.091 110 F HA -0.205 4.322 4.527 0.001 0.000 0.299 110 F C 1.774 177.527 175.800 -0.077 0.000 1.103 110 F CA 1.702 59.722 58.000 0.034 0.000 1.228 110 F CB -0.320 38.834 39.000 0.257 0.000 0.984 110 F HN 0.053 nan 8.300 nan 0.000 0.477 111 L N -0.288 120.857 121.223 -0.130 0.000 2.046 111 L HA -0.207 4.133 4.340 0.001 0.000 0.208 111 L C 2.802 179.239 176.870 -0.722 0.000 1.077 111 L CA 1.120 55.742 54.840 -0.363 0.000 0.747 111 L CB -1.293 40.679 42.059 -0.145 0.000 0.896 111 L HN 0.278 nan 8.230 nan 0.000 0.432 112 A N 0.571 122.851 122.820 -0.900 0.000 1.877 112 A HA -0.197 4.123 4.320 0.001 0.000 0.216 112 A C 2.205 179.598 177.584 -0.318 0.000 1.186 112 A CA 1.621 53.169 52.037 -0.816 0.000 0.620 112 A CB -0.664 18.086 19.000 -0.415 0.000 0.822 112 A HN 0.344 nan 8.150 nan 0.000 0.443 113 I N -0.377 120.028 120.570 -0.275 0.000 2.179 113 I HA -0.225 3.945 4.170 0.001 0.000 0.242 113 I C 2.325 178.248 176.117 -0.324 0.000 1.088 113 I CA 1.337 62.507 61.300 -0.216 0.000 1.357 113 I CB -0.443 37.458 38.000 -0.165 0.000 1.051 113 I HN 0.155 nan 8.210 nan 0.000 0.409 114 V N 0.220 119.844 119.914 -0.482 0.000 2.427 114 V HA -0.322 3.798 4.120 0.001 0.000 0.248 114 V C 2.423 178.163 176.094 -0.589 0.000 1.051 114 V CA 2.173 64.137 62.300 -0.559 0.000 1.048 114 V CB -1.003 30.439 31.823 -0.635 0.000 0.666 114 V HN 0.489 nan 8.190 nan 0.000 0.456 115 H N 0.356 119.066 119.070 -0.600 0.000 2.319 115 H HA -0.121 4.435 4.556 0.001 0.000 0.299 115 H C 2.294 177.190 175.328 -0.720 0.000 1.092 115 H CA 1.643 57.289 56.048 -0.668 0.000 1.302 115 H CB -0.346 29.038 29.762 -0.630 0.000 1.373 115 H HN 0.408 nan 8.280 nan 0.000 0.497 116 G N 0.895 109.524 108.800 -0.286 0.000 2.491 116 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 116 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 116 G C 1.499 176.348 174.900 -0.085 0.000 1.180 116 G CA 1.024 46.102 45.100 -0.038 0.000 0.774 116 G HN 0.260 nan 8.290 nan 0.000 0.562 117 L N 0.699 121.766 121.223 -0.260 0.000 2.012 117 L HA -0.032 4.309 4.340 0.001 0.000 0.210 117 L C 3.014 179.683 176.870 -0.336 0.000 1.073 117 L CA 1.529 56.182 54.840 -0.310 0.000 0.748 117 L CB -1.102 40.654 42.059 -0.505 0.000 0.891 117 L HN 0.267 nan 8.230 nan 0.000 0.431 118 R N -2.091 118.016 120.500 -0.655 0.000 2.075 118 R HA -0.223 4.117 4.340 0.001 0.000 0.232 118 R C 2.260 178.404 176.300 -0.261 0.000 1.126 118 R CA 1.504 57.219 56.100 -0.642 0.000 0.963 118 R CB -0.685 29.007 30.300 -1.014 0.000 0.858 118 R HN 0.315 nan 8.270 nan 0.000 0.435 119 Y N 1.612 121.726 120.300 -0.309 0.000 2.128 119 Y HA -0.218 4.333 4.550 0.001 0.000 0.284 119 Y C 1.896 177.773 175.900 -0.038 0.000 1.154 119 Y CA 1.592 59.610 58.100 -0.137 0.000 1.149 119 Y CB -0.115 38.293 38.460 -0.086 0.000 0.976 119 Y HN -0.051 nan 8.280 nan 0.000 0.505 120 L N 0.106 121.398 121.223 0.115 0.000 2.131 120 L HA -0.150 4.190 4.340 0.001 0.000 0.206 120 L C 2.594 179.472 176.870 0.013 0.000 1.087 120 L CA 1.461 56.347 54.840 0.076 0.000 0.767 120 L CB -0.545 41.600 42.059 0.142 0.000 0.917 120 L HN 0.129 nan 8.230 nan 0.000 0.441 121 K N 0.803 121.225 120.400 0.037 0.000 2.057 121 K HA -0.224 4.096 4.320 0.001 0.000 0.207 121 K C 2.022 178.642 176.600 0.033 0.000 1.049 121 K CA 1.831 58.171 56.287 0.089 0.000 0.931 121 K CB 0.008 32.636 32.500 0.214 0.000 0.714 121 K HN 0.469 nan 8.250 nan 0.000 0.440 122 E N 0.127 120.306 120.200 -0.035 0.000 2.204 122 E HA -0.200 4.151 4.350 0.001 0.000 0.194 122 E C 1.471 178.020 176.600 -0.086 0.000 0.989 122 E CA 0.862 57.229 56.400 -0.056 0.000 0.824 122 E CB -0.104 29.542 29.700 -0.090 0.000 0.756 122 E HN 0.248 nan 8.360 nan 0.000 0.477 123 R N 0.579 120.994 120.500 -0.142 0.000 2.320 123 R HA 0.069 4.410 4.340 0.001 0.000 0.211 123 R C 0.119 176.391 176.300 -0.046 0.000 0.931 123 R CA 0.293 56.318 56.100 -0.125 0.000 1.071 123 R CB -0.342 29.825 30.300 -0.222 0.000 1.025 123 R HN 0.138 nan 8.270 nan 0.000 0.495 124 N N 0.749 119.441 118.700 -0.014 0.000 2.708 124 N HA -0.211 4.529 4.740 0.001 0.000 0.251 124 N C -0.882 174.642 175.510 0.025 0.000 1.017 124 N CA 0.761 53.822 53.050 0.018 0.000 0.742 124 N CB -0.631 37.867 38.487 0.019 0.000 0.943 124 N HN 0.173 nan 8.380 nan 0.000 0.539 125 S N -0.369 115.347 115.700 0.027 0.000 2.565 125 S HA 0.323 4.793 4.470 0.001 0.000 0.274 125 S C 1.178 175.816 174.600 0.063 0.000 1.309 125 S CA -0.553 57.676 58.200 0.048 0.000 1.043 125 S CB 0.660 63.900 63.200 0.067 0.000 0.939 125 S HN 0.274 nan 8.310 nan 0.000 0.504 126 R N 2.662 123.199 120.500 0.061 0.000 2.334 126 R HA 0.202 4.542 4.340 0.001 0.000 0.216 126 R C 0.046 176.383 176.300 0.062 0.000 0.905 126 R CA 0.015 56.152 56.100 0.061 0.000 1.064 126 R CB -0.469 29.861 30.300 0.050 0.000 1.046 126 R HN 0.563 nan 8.270 nan 0.000 0.508 127 K N 2.642 123.085 120.400 0.071 0.000 2.436 127 K HA 0.095 4.415 4.320 0.001 0.000 0.275 127 K C -2.092 174.536 176.600 0.046 0.000 0.999 127 K CA -1.134 55.194 56.287 0.068 0.000 0.980 127 K CB 0.249 32.805 32.500 0.094 0.000 0.919 127 K HN -0.040 nan 8.250 nan 0.000 0.484 128 P HA 0.291 nan 4.420 nan 0.000 0.279 128 P C -0.506 176.743 177.300 -0.084 0.000 1.276 128 P CA -0.368 62.693 63.100 -0.064 0.000 0.801 128 P CB 0.756 32.354 31.700 -0.171 0.000 1.127 129 I N 0.163 120.659 120.570 -0.124 0.000 2.474 129 I HA 0.325 4.495 4.170 0.001 0.000 0.294 129 I C -0.353 175.661 176.117 -0.171 0.000 1.005 129 I CA -0.858 60.394 61.300 -0.079 0.000 1.113 129 I CB 1.205 39.190 38.000 -0.024 0.000 1.289 129 I HN 0.256 nan 8.210 nan 0.000 0.436 130 Y N 3.727 124.077 120.300 0.083 0.000 2.360 130 Y HA 0.475 5.025 4.550 0.000 0.000 0.337 130 Y C 0.389 176.337 175.900 0.080 0.000 1.039 130 Y CA -0.167 58.023 58.100 0.149 0.000 1.109 130 Y CB 2.053 40.664 38.460 0.253 0.000 1.201 130 Y HN 0.480 nan 8.280 nan 0.000 0.458 131 S N 1.729 117.603 115.700 0.289 0.000 2.541 131 S HA 0.229 4.699 4.470 0.001 0.000 0.280 131 S C -0.050 174.684 174.600 0.222 0.000 1.112 131 S CA -0.965 57.337 58.200 0.170 0.000 0.925 131 S CB 0.639 63.890 63.200 0.086 0.000 1.067 131 S HN 0.782 nan 8.310 nan 0.000 0.479 132 N N 2.182 120.979 118.700 0.162 0.000 2.383 132 N HA 0.075 4.815 4.740 0.001 0.000 0.192 132 N C -0.019 175.530 175.510 0.065 0.000 1.141 132 N CA -0.047 53.098 53.050 0.159 0.000 0.851 132 N CB 0.317 38.900 38.487 0.159 0.000 0.976 132 N HN 0.256 nan 8.380 nan 0.000 0.465 133 S N 0.244 115.963 115.700 0.031 0.000 2.423 133 S HA 0.163 4.633 4.470 0.001 0.000 0.317 133 S C 0.902 175.472 174.600 -0.050 0.000 1.065 133 S CA -0.650 57.531 58.200 -0.033 0.000 1.111 133 S CB 1.035 64.193 63.200 -0.070 0.000 0.968 133 S HN 0.268 nan 8.310 nan 0.000 0.474 134 Q N 3.830 123.596 119.800 -0.057 0.000 2.112 134 Q HA -0.114 4.227 4.340 0.001 0.000 0.206 134 Q C 1.694 177.624 176.000 -0.117 0.000 0.987 134 Q CA 2.730 58.498 55.803 -0.058 0.000 0.858 134 Q CB -0.675 28.032 28.738 -0.052 0.000 0.905 134 Q HN 0.775 nan 8.270 nan 0.000 0.420 135 T N 0.066 114.485 114.554 -0.225 0.000 2.674 135 T HA -0.110 4.240 4.350 0.001 0.000 0.265 135 T C 1.720 176.054 174.700 -0.609 0.000 1.039 135 T CA 1.488 63.306 62.100 -0.471 0.000 1.150 135 T CB -0.677 67.814 68.868 -0.628 0.000 0.864 135 T HN 0.490 nan 8.240 nan 0.000 0.427 136 A N 1.009 123.581 122.820 -0.413 0.000 1.902 136 A HA -0.020 4.300 4.320 0.001 0.000 0.217 136 A C 2.281 179.906 177.584 0.068 0.000 1.181 136 A CA 1.235 53.175 52.037 -0.161 0.000 0.623 136 A CB -0.807 18.161 19.000 -0.053 0.000 0.818 136 A HN 0.543 nan 8.150 nan 0.000 0.443 137 I N -0.627 119.957 120.570 0.023 0.000 2.226 137 I HA -0.262 3.908 4.170 0.001 0.000 0.245 137 I C 2.527 178.731 176.117 0.144 0.000 1.100 137 I CA 1.842 63.196 61.300 0.089 0.000 1.374 137 I CB -0.257 37.781 38.000 0.064 0.000 1.057 137 I HN 0.368 nan 8.210 nan 0.000 0.413 138 K N 0.428 120.889 120.400 0.103 0.000 2.026 138 K HA -0.216 4.104 4.320 0.001 0.000 0.208 138 K C 2.132 178.939 176.600 0.346 0.000 1.048 138 K CA 1.610 58.000 56.287 0.173 0.000 0.929 138 K CB -0.157 32.415 32.500 0.120 0.000 0.713 138 K HN 0.184 nan 8.250 nan 0.000 0.439 139 W N 0.758 122.140 121.300 0.136 0.000 2.338 139 W HA -0.151 4.509 4.660 0.000 0.000 0.304 139 W C 2.092 178.818 176.519 0.344 0.000 1.212 139 W CA 0.497 57.931 57.345 0.149 0.000 1.264 139 W CB -1.074 28.413 29.460 0.045 0.000 1.142 139 W HN -0.084 nan 8.180 nan 0.000 0.512 140 V N 0.896 121.196 119.914 0.644 0.000 2.295 140 V HA -0.296 3.824 4.120 0.001 0.000 0.246 140 V C 2.458 178.769 176.094 0.363 0.000 1.049 140 V CA 1.916 64.499 62.300 0.472 0.000 1.024 140 V CB -0.769 31.187 31.823 0.221 0.000 0.648 140 V HN 0.095 nan 8.190 nan 0.000 0.447 141 K N -0.117 120.461 120.400 0.296 0.000 2.097 141 K HA -0.169 4.151 4.320 0.001 0.000 0.206 141 K C 1.744 178.467 176.600 0.205 0.000 1.049 141 K CA 1.495 57.922 56.287 0.233 0.000 0.933 141 K CB -0.434 32.173 32.500 0.178 0.000 0.717 141 K HN 0.468 nan 8.250 nan 0.000 0.442 142 D N 0.824 121.356 120.400 0.220 0.000 2.312 142 D HA -0.048 4.593 4.640 0.001 0.000 0.211 142 D C 0.154 176.554 176.300 0.166 0.000 0.964 142 D CA 0.433 54.534 54.000 0.169 0.000 0.877 142 D CB 0.043 40.938 40.800 0.158 0.000 0.924 142 D HN 0.135 nan 8.370 nan 0.000 0.515 143 K N -0.919 119.628 120.400 0.245 0.000 3.088 143 K HA -0.243 4.077 4.320 0.001 0.000 0.273 143 K C -0.056 176.649 176.600 0.176 0.000 1.111 143 K CA 0.544 56.985 56.287 0.258 0.000 0.803 143 K CB -1.103 31.515 32.500 0.196 0.000 1.226 143 K HN 0.025 nan 8.250 nan 0.000 0.485 144 K N 0.480 120.932 120.400 0.086 0.000 2.588 144 K HA 0.524 4.844 4.320 0.001 0.000 0.250 144 K C -1.548 174.739 176.600 -0.522 0.000 0.972 144 K CA -0.127 56.077 56.287 -0.138 0.000 0.821 144 K CB 1.798 34.238 32.500 -0.100 0.000 1.249 144 K HN 0.168 nan 8.250 nan 0.000 0.442 145 A N 5.274 127.559 122.820 -0.891 0.000 2.366 145 A HA 0.307 4.628 4.320 0.001 0.000 0.322 145 A C -0.413 176.221 177.584 -1.583 0.000 1.397 145 A CA -0.632 50.308 52.037 -1.828 0.000 0.984 145 A CB -0.143 17.789 19.000 -1.781 0.000 1.149 145 A HN 0.652 nan 8.150 nan 0.000 0.540 146 K N 2.621 121.932 120.400 -1.815 0.000 2.751 146 K HA 0.207 4.527 4.320 0.001 0.000 0.252 146 K C 0.138 176.529 176.600 -0.349 0.000 1.277 146 K CA -0.045 55.840 56.287 -0.670 0.000 1.226 146 K CB 0.061 32.407 32.500 -0.258 0.000 1.658 146 K HN 0.384 nan 8.250 nan 0.000 0.303 147 S N 1.139 116.612 115.700 -0.377 0.000 2.584 147 S HA 0.065 4.535 4.470 0.001 0.000 0.273 147 S C 1.177 175.892 174.600 0.192 0.000 1.311 147 S CA -0.413 57.801 58.200 0.023 0.000 1.034 147 S CB 0.927 64.027 63.200 -0.166 0.000 0.939 147 S HN 0.598 nan 8.310 nan 0.000 0.513 148 T N 2.669 117.339 114.554 0.193 0.000 3.086 148 T HA 0.208 4.558 4.350 0.001 0.000 0.250 148 T C 0.482 175.313 174.700 0.219 0.000 1.074 148 T CA -0.342 61.864 62.100 0.177 0.000 0.988 148 T CB -0.300 68.643 68.868 0.124 0.000 0.988 148 T HN 0.399 nan 8.240 nan 0.000 0.530 149 L N 3.071 124.463 121.223 0.282 0.000 2.513 149 L HA 0.335 4.675 4.340 0.001 0.000 0.272 149 L C 0.436 177.584 176.870 0.463 0.000 1.187 149 L CA -0.268 54.751 54.840 0.298 0.000 0.895 149 L CB 0.573 42.724 42.059 0.153 0.000 1.147 149 L HN 0.149 nan 8.230 nan 0.000 0.483 150 V N 7.305 127.378 119.914 0.265 0.000 2.788 150 V HA 0.061 4.182 4.120 0.001 0.000 0.307 150 V C 0.554 176.773 176.094 0.209 0.000 1.069 150 V CA 0.026 62.427 62.300 0.168 0.000 1.173 150 V CB 0.171 32.051 31.823 0.096 0.000 0.925 150 V HN 0.836 nan 8.190 nan 0.000 0.492 151 R N 5.488 125.965 120.500 -0.038 0.000 2.198 151 R HA 0.425 4.765 4.340 0.001 0.000 0.339 151 R C -0.446 175.834 176.300 -0.034 0.000 1.020 151 R CA -0.313 55.703 56.100 -0.140 0.000 0.864 151 R CB 0.488 30.511 30.300 -0.462 0.000 1.105 151 R HN 0.975 nan 8.270 nan 0.000 0.463 152 N N -0.364 118.366 118.700 0.050 0.000 3.278 152 N HA 0.075 4.815 4.740 0.001 0.000 0.307 152 N C 0.243 175.787 175.510 0.057 0.000 1.551 152 N CA -0.891 52.180 53.050 0.035 0.000 0.794 152 N CB 0.495 39.005 38.487 0.037 0.000 1.770 152 N HN 0.181 nan 8.380 nan 0.000 0.612 153 E N -0.290 119.935 120.200 0.042 0.000 2.160 153 E HA -0.230 4.121 4.350 0.001 0.000 0.195 153 E C 0.982 177.618 176.600 0.059 0.000 0.991 153 E CA 1.669 58.097 56.400 0.046 0.000 0.810 153 E CB -0.061 29.658 29.700 0.031 0.000 0.742 153 E HN 0.796 nan 8.360 nan 0.000 0.466 154 E N 0.409 120.645 120.200 0.061 0.000 2.208 154 E HA -0.116 4.234 4.350 0.001 0.000 0.193 154 E C 1.740 178.391 176.600 0.085 0.000 0.988 154 E CA 1.560 57.997 56.400 0.062 0.000 0.828 154 E CB -0.201 29.530 29.700 0.051 0.000 0.763 154 E HN 0.154 nan 8.360 nan 0.000 0.478 155 T N -2.884 111.747 114.554 0.129 0.000 3.069 155 T HA 0.486 4.836 4.350 0.001 0.000 0.252 155 T C 1.837 176.693 174.700 0.261 0.000 1.053 155 T CA 0.172 62.387 62.100 0.192 0.000 0.964 155 T CB 0.691 69.739 68.868 0.299 0.000 1.005 155 T HN 0.235 nan 8.240 nan 0.000 0.532 156 A N 1.853 124.787 122.820 0.191 0.000 1.948 156 A HA 0.033 4.353 4.320 0.001 0.000 0.220 156 A C 2.175 179.865 177.584 0.177 0.000 1.177 156 A CA 1.664 53.811 52.037 0.184 0.000 0.636 156 A CB -0.841 18.222 19.000 0.106 0.000 0.815 156 A HN 0.499 nan 8.150 nan 0.000 0.449 157 L N -0.627 120.671 121.223 0.125 0.000 2.005 157 L HA -0.067 4.273 4.340 0.001 0.000 0.207 157 L C 2.206 179.138 176.870 0.104 0.000 1.072 157 L CA 2.160 57.060 54.840 0.099 0.000 0.744 157 L CB -0.684 41.416 42.059 0.067 0.000 0.895 157 L HN 0.355 nan 8.230 nan 0.000 0.433 158 I N -1.364 119.249 120.570 0.071 0.000 2.286 158 I HA -0.290 3.881 4.170 0.001 0.000 0.248 158 I C 2.072 178.188 176.117 -0.002 0.000 1.115 158 I CA 1.563 62.864 61.300 0.000 0.000 1.392 158 I CB -0.324 37.619 38.000 -0.096 0.000 1.065 158 I HN 0.372 nan 8.210 nan 0.000 0.418 159 W N 0.935 122.265 121.300 0.050 0.000 2.388 159 W HA -0.185 4.475 4.660 0.000 0.000 0.294 159 W C 2.704 179.249 176.519 0.044 0.000 1.212 159 W CA 1.419 58.785 57.345 0.035 0.000 1.271 159 W CB -0.170 29.298 29.460 0.014 0.000 1.126 159 W HN 0.037 nan 8.180 nan 0.000 0.535 160 K N 0.569 121.137 120.400 0.281 0.000 2.057 160 K HA -0.191 4.129 4.320 0.001 0.000 0.207 160 K C 1.802 178.501 176.600 0.166 0.000 1.049 160 K CA 1.505 57.906 56.287 0.189 0.000 0.931 160 K CB -0.531 32.049 32.500 0.134 0.000 0.714 160 K HN 0.166 nan 8.250 nan 0.000 0.440 161 L N 0.650 121.960 121.223 0.144 0.000 2.046 161 L HA -0.174 4.166 4.340 0.001 0.000 0.208 161 L C 2.426 179.395 176.870 0.164 0.000 1.077 161 L CA 0.842 55.759 54.840 0.128 0.000 0.747 161 L CB -0.387 41.741 42.059 0.114 0.000 0.896 161 L HN 0.054 nan 8.230 nan 0.000 0.432 162 V N -0.205 119.817 119.914 0.179 0.000 2.295 162 V HA -0.293 3.828 4.120 0.001 0.000 0.246 162 V C 2.136 178.409 176.094 0.298 0.000 1.049 162 V CA 1.923 64.375 62.300 0.254 0.000 1.024 162 V CB -0.506 31.331 31.823 0.024 0.000 0.648 162 V HN 0.428 nan 8.190 nan 0.000 0.447 163 D N -0.070 120.493 120.400 0.272 0.000 2.123 163 D HA -0.169 4.471 4.640 0.001 0.000 0.196 163 D C 2.234 178.655 176.300 0.202 0.000 0.992 163 D CA 1.375 55.512 54.000 0.228 0.000 0.833 163 D CB -0.182 40.736 40.800 0.196 0.000 0.954 163 D HN 0.567 nan 8.370 nan 0.000 0.455 164 E N 0.310 120.621 120.200 0.185 0.000 2.152 164 E HA -0.033 4.317 4.350 0.001 0.000 0.192 164 E C 2.035 178.753 176.600 0.196 0.000 0.983 164 E CA 0.745 57.245 56.400 0.167 0.000 0.818 164 E CB 0.034 29.809 29.700 0.125 0.000 0.758 164 E HN 0.188 nan 8.360 nan 0.000 0.467 165 A N 1.444 124.383 122.820 0.199 0.000 1.930 165 A HA -0.206 4.114 4.320 0.001 0.000 0.217 165 A C 1.904 179.665 177.584 0.294 0.000 1.175 165 A CA 1.199 53.330 52.037 0.157 0.000 0.627 165 A CB -0.277 18.749 19.000 0.043 0.000 0.815 165 A HN 0.129 nan 8.150 nan 0.000 0.443 166 E N -0.650 119.786 120.200 0.393 0.000 2.051 166 E HA -0.243 4.108 4.350 0.001 0.000 0.192 166 E C 2.056 178.817 176.600 0.269 0.000 0.991 166 E CA 1.354 57.974 56.400 0.367 0.000 0.799 166 E CB -0.120 29.741 29.700 0.268 0.000 0.748 166 E HN 0.665 nan 8.360 nan 0.000 0.449 167 E N 0.525 120.864 120.200 0.231 0.000 2.085 167 E HA -0.219 4.132 4.350 0.001 0.000 0.194 167 E C 1.591 178.332 176.600 0.235 0.000 0.994 167 E CA 1.349 57.862 56.400 0.188 0.000 0.801 167 E CB -0.413 29.383 29.700 0.160 0.000 0.743 167 E HN 0.366 nan 8.360 nan 0.000 0.453 168 W N 0.641 122.017 121.300 0.126 0.000 2.335 168 W HA -0.182 4.478 4.660 0.000 0.000 0.311 168 W C 1.882 178.540 176.519 0.231 0.000 1.213 168 W CA 2.077 59.508 57.345 0.145 0.000 1.274 168 W CB -0.352 29.067 29.460 -0.068 0.000 1.148 168 W HN 0.124 nan 8.180 nan 0.000 0.498 169 L N 0.181 121.650 121.223 0.411 0.000 2.131 169 L HA -0.233 4.107 4.340 0.001 0.000 0.210 169 L C 1.696 178.647 176.870 0.135 0.000 1.092 169 L CA 1.755 56.786 54.840 0.318 0.000 0.759 169 L CB -0.924 41.356 42.059 0.368 0.000 0.903 169 L HN 0.077 nan 8.230 nan 0.000 0.435 170 N N -1.365 117.402 118.700 0.112 0.000 2.515 170 N HA -0.083 4.657 4.740 0.001 0.000 0.185 170 N C 1.050 176.531 175.510 -0.048 0.000 1.109 170 N CA 1.101 54.176 53.050 0.041 0.000 0.903 170 N CB 0.285 38.806 38.487 0.056 0.000 0.969 170 N HN 0.366 nan 8.380 nan 0.000 0.450 171 T N -3.764 110.721 114.554 -0.114 0.000 3.111 171 T HA 0.228 4.578 4.350 0.001 0.000 0.284 171 T C -0.293 174.010 174.700 -0.662 0.000 0.983 171 T CA -0.318 61.601 62.100 -0.301 0.000 0.900 171 T CB 0.023 68.724 68.868 -0.278 0.000 1.132 171 T HN 0.003 nan 8.240 nan 0.000 0.531 172 H N 1.500 120.274 119.070 -0.493 0.000 2.768 172 H HA 0.641 5.197 4.556 0.001 0.000 0.371 172 H C -0.101 175.028 175.328 -0.332 0.000 1.151 172 H CA -0.611 55.093 56.048 -0.573 0.000 1.165 172 H CB 1.829 30.820 29.762 -1.286 0.000 1.722 172 H HN 0.243 nan 8.280 nan 0.000 0.543 173 T N -0.443 114.056 114.554 -0.092 0.000 2.943 173 T HA 0.644 4.995 4.350 0.001 0.000 0.284 173 T C -0.898 173.865 174.700 0.104 0.000 1.015 173 T CA -0.810 61.250 62.100 -0.067 0.000 1.042 173 T CB 0.993 69.807 68.868 -0.089 0.000 1.055 173 T HN 0.658 nan 8.240 nan 0.000 0.500 174 Y N -1.684 118.642 120.300 0.044 0.000 2.592 174 Y HA 0.764 5.314 4.550 0.001 0.000 0.334 174 Y C -0.129 175.813 175.900 0.069 0.000 1.136 174 Y CA -1.260 56.898 58.100 0.097 0.000 1.042 174 Y CB 1.294 39.867 38.460 0.189 0.000 1.325 174 Y HN 0.522 nan 8.280 nan 0.000 0.457 175 E N 0.276 120.608 120.200 0.219 0.000 2.526 175 E HA 0.192 4.542 4.350 0.001 0.000 0.208 175 E C -0.386 176.336 176.600 0.203 0.000 0.997 175 E CA 0.047 56.519 56.400 0.119 0.000 0.961 175 E CB 0.527 30.267 29.700 0.067 0.000 1.030 175 E HN 0.760 nan 8.360 nan 0.000 0.483 176 T N 3.818 118.568 114.554 0.327 0.000 2.800 176 T HA 0.032 4.382 4.350 0.001 0.000 0.283 176 T C -2.414 172.406 174.700 0.201 0.000 0.999 176 T CA -0.579 61.650 62.100 0.216 0.000 1.176 176 T CB 0.358 69.317 68.868 0.153 0.000 0.973 176 T HN -0.024 nan 8.240 nan 0.000 0.519 177 P HA 0.304 nan 4.420 nan 0.000 0.271 177 P C -0.421 176.890 177.300 0.018 0.000 1.216 177 P CA -0.300 62.835 63.100 0.058 0.000 0.776 177 P CB 0.432 32.131 31.700 -0.000 0.000 0.881 178 I N 3.739 124.336 120.570 0.044 0.000 2.354 178 I HA 0.297 4.467 4.170 0.001 0.000 0.286 178 I C -0.140 175.977 176.117 0.000 0.000 1.007 178 I CA -0.389 60.920 61.300 0.014 0.000 1.167 178 I CB 0.524 38.564 38.000 0.067 0.000 1.320 178 I HN 0.070 nan 8.210 nan 0.000 0.458 179 L N 5.477 126.657 121.223 -0.072 0.000 2.334 179 L HA 0.502 4.843 4.340 0.001 0.000 0.273 179 L C -0.084 176.902 176.870 0.193 0.000 1.013 179 L CA -1.075 53.753 54.840 -0.021 0.000 0.816 179 L CB 1.763 43.644 42.059 -0.296 0.000 1.278 179 L HN 0.381 nan 8.230 nan 0.000 0.431 180 K N 2.457 122.994 120.400 0.229 0.000 2.312 180 K HA 0.071 4.391 4.320 0.001 0.000 0.287 180 K C -0.830 175.990 176.600 0.367 0.000 1.062 180 K CA -0.130 56.300 56.287 0.238 0.000 0.934 180 K CB 0.512 33.061 32.500 0.081 0.000 1.027 180 K HN 0.482 nan 8.250 nan 0.000 0.478 181 W N 6.448 127.875 121.300 0.212 0.000 2.304 181 W HA 0.105 4.765 4.660 0.000 0.000 0.313 181 W C -0.777 175.609 176.519 -0.221 0.000 1.323 181 W CA -0.375 57.022 57.345 0.086 0.000 1.223 181 W CB 0.928 30.434 29.460 0.076 0.000 1.237 181 W HN 0.494 nan 8.180 nan 0.000 0.535 182 Q N 4.995 124.031 119.800 -1.274 0.000 2.681 182 Q HA 0.046 4.386 4.340 0.001 0.000 0.222 182 Q C 1.374 176.805 176.000 -0.950 0.000 1.258 182 Q CA 0.119 55.196 55.803 -1.209 0.000 1.014 182 Q CB 0.572 28.279 28.738 -1.717 0.000 1.384 182 Q HN 0.514 nan 8.270 nan 0.000 0.570 183 T N 1.331 115.696 114.554 -0.315 0.000 2.699 183 T HA -0.196 4.155 4.350 0.001 0.000 0.268 183 T C 1.235 175.873 174.700 -0.104 0.000 1.036 183 T CA 1.922 64.020 62.100 -0.002 0.000 1.147 183 T CB -0.002 68.938 68.868 0.121 0.000 0.862 183 T HN 0.624 nan 8.240 nan 0.000 0.446 184 D N 1.390 121.673 120.400 -0.194 0.000 2.190 184 D HA -0.175 4.465 4.640 0.001 0.000 0.200 184 D C 1.766 177.972 176.300 -0.156 0.000 0.992 184 D CA 1.230 55.137 54.000 -0.154 0.000 0.854 184 D CB -0.161 40.533 40.800 -0.177 0.000 0.936 184 D HN 0.381 nan 8.370 nan 0.000 0.462 185 K N -1.400 118.820 120.400 -0.299 0.000 2.387 185 K HA 0.083 4.404 4.320 0.001 0.000 0.197 185 K C 1.192 177.828 176.600 0.060 0.000 1.127 185 K CA -0.058 56.108 56.287 -0.200 0.000 0.950 185 K CB 0.582 32.847 32.500 -0.393 0.000 1.017 185 K HN 0.104 nan 8.250 nan 0.000 0.519 186 W N 1.354 122.531 121.300 -0.205 0.000 3.127 186 W HA 0.398 5.058 4.660 0.001 0.000 0.344 186 W C 0.631 177.238 176.519 0.146 0.000 1.151 186 W CA 0.088 57.328 57.345 -0.174 0.000 1.765 186 W CB -0.479 28.526 29.460 -0.757 0.000 1.085 186 W HN 0.162 nan 8.180 nan 0.000 0.596 187 G N 1.964 110.951 108.800 0.312 0.000 2.741 187 G HA2 -0.275 3.685 3.960 0.001 0.000 0.222 187 G HA3 -0.275 3.685 3.960 0.001 0.000 0.222 187 G C 0.127 175.297 174.900 0.449 0.000 1.364 187 G CA -0.301 44.983 45.100 0.307 0.000 0.866 187 G HN 0.296 nan 8.290 nan 0.000 0.555 188 E N -0.554 119.808 120.200 0.269 0.000 2.415 188 E HA 0.370 4.721 4.350 0.001 0.000 0.262 188 E C 0.802 177.417 176.600 0.026 0.000 1.038 188 E CA -0.367 56.133 56.400 0.167 0.000 0.921 188 E CB 1.129 30.862 29.700 0.055 0.000 0.950 188 E HN 0.929 nan 8.360 nan 0.000 0.438 189 I N 1.796 122.210 120.570 -0.259 0.000 2.880 189 I HA -0.123 4.047 4.170 0.001 0.000 0.296 189 I C 0.440 176.254 176.117 -0.505 0.000 1.220 189 I CA 0.208 61.015 61.300 -0.821 0.000 1.435 189 I CB 0.386 38.053 38.000 -0.557 0.000 1.339 189 I HN 0.542 nan 8.210 nan 0.000 0.583 190 K N 6.427 126.468 120.400 -0.599 0.000 2.511 190 K HA 0.213 4.534 4.320 0.001 0.000 0.280 190 K C 0.549 176.984 176.600 -0.276 0.000 1.008 190 K CA 1.142 57.232 56.287 -0.329 0.000 1.050 190 K CB 0.029 32.366 32.500 -0.272 0.000 0.889 190 K HN 0.829 nan 8.250 nan 0.000 0.484 191 A N 3.162 125.853 122.820 -0.215 0.000 2.847 191 A HA -0.219 4.101 4.320 0.001 0.000 0.263 191 A C 0.183 177.599 177.584 -0.281 0.000 1.391 191 A CA 0.953 52.845 52.037 -0.242 0.000 0.866 191 A CB -2.235 16.594 19.000 -0.284 0.000 1.057 191 A HN 0.854 nan 8.150 nan 0.000 0.673 192 D N -1.445 118.836 120.400 -0.198 0.000 2.730 192 D HA -0.014 4.626 4.640 0.001 0.000 0.225 192 D C 0.985 177.231 176.300 -0.089 0.000 1.107 192 D CA 0.718 54.647 54.000 -0.117 0.000 0.837 192 D CB 0.128 40.893 40.800 -0.058 0.000 1.171 192 D HN 0.495 nan 8.370 nan 0.000 0.498 193 Y N 1.900 122.164 120.300 -0.059 0.000 2.293 193 Y HA -0.022 4.528 4.550 0.001 0.000 0.291 193 Y C 1.961 177.841 175.900 -0.034 0.000 1.137 193 Y CA 1.157 59.229 58.100 -0.047 0.000 1.202 193 Y CB -0.022 38.415 38.460 -0.039 0.000 0.990 193 Y HN 0.416 nan 8.280 nan 0.000 0.537 194 G N 0.000 108.877 108.800 0.128 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 194 G CA 0.000 45.141 45.100 0.069 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925