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 2g8i_1_A DATA FIRST_RESID 62 DATA SEQUENCE EIIWESLSVD VGSQGNPGIV EYKGVDTKTG EVLFEREPIP IGTNNMGEFL DATA SEQUENCE AIVHGLRYLK ERNSRKPIYS DSQTAIKWVK DKKAKSTLVR NEETALIWKL DATA SEQUENCE VDEAEEWLNT HTYETPILKW QTDKWGEIKA NYGR 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 0.000 176.432 176.600 -0.279 0.000 1.382 62 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 62 E CB 0.000 29.756 29.700 0.094 0.000 0.812 63 I N 2.516 122.656 120.570 -0.717 0.000 2.556 63 I HA 0.162 4.352 4.170 0.034 0.000 0.284 63 I C 0.483 176.184 176.117 -0.693 0.000 1.114 63 I CA -0.215 60.378 61.300 -1.178 0.000 1.418 63 I CB 0.699 37.556 38.000 -1.906 0.000 1.394 63 I HN 0.220 nan 8.210 nan 0.000 0.552 64 I N 6.415 126.805 120.570 -0.301 0.000 2.256 64 I HA 0.028 4.218 4.170 0.034 0.000 0.294 64 I C 0.250 176.342 176.117 -0.042 0.000 1.127 64 I CA -0.117 61.143 61.300 -0.067 0.000 1.247 64 I CB 0.240 38.270 38.000 0.050 0.000 1.460 64 I HN 0.740 nan 8.210 nan 0.000 0.511 65 W N 2.803 124.149 121.300 0.076 0.000 2.374 65 W HA -0.140 4.541 4.660 0.035 0.000 0.288 65 W C 1.493 178.060 176.519 0.080 0.000 1.218 65 W CA 0.153 57.539 57.345 0.069 0.000 1.245 65 W CB 0.020 29.486 29.460 0.011 0.000 1.126 65 W HN 0.453 nan 8.180 nan 0.000 0.545 66 E N 1.771 122.121 120.200 0.249 0.000 1.852 66 E HA 0.168 4.538 4.350 0.034 0.000 0.276 66 E C -0.204 176.472 176.600 0.127 0.000 1.163 66 E CA -0.059 56.440 56.400 0.164 0.000 1.117 66 E CB -0.325 29.448 29.700 0.122 0.000 1.124 66 E HN 0.025 nan 8.360 nan 0.000 0.458 67 S N 2.575 118.362 115.700 0.145 0.000 2.636 67 S HA 0.455 4.945 4.470 0.034 0.000 0.268 67 S C -1.335 173.337 174.600 0.120 0.000 1.159 67 S CA -1.156 57.112 58.200 0.114 0.000 0.815 67 S CB 1.106 64.379 63.200 0.122 0.000 1.130 67 S HN 0.261 nan 8.310 nan 0.000 0.471 68 L N 1.317 122.597 121.223 0.094 0.000 2.313 68 L HA 0.809 5.169 4.340 0.034 0.000 0.283 68 L C -0.771 176.135 176.870 0.060 0.000 1.013 68 L CA 0.091 54.969 54.840 0.063 0.000 0.816 68 L CB 1.769 43.882 42.059 0.089 0.000 1.236 68 L HN 0.795 nan 8.230 nan 0.000 0.419 69 S N 4.132 119.820 115.700 -0.021 0.000 2.451 69 S HA 0.787 5.277 4.470 0.034 0.000 0.301 69 S C -0.655 173.865 174.600 -0.134 0.000 1.116 69 S CA -0.524 57.639 58.200 -0.063 0.000 1.093 69 S CB 1.463 64.528 63.200 -0.226 0.000 1.017 69 S HN 0.671 nan 8.310 nan 0.000 0.482 70 V N 0.475 120.347 119.914 -0.070 0.000 3.001 70 V HA 0.952 5.093 4.120 0.034 0.000 0.314 70 V C -1.133 174.945 176.094 -0.028 0.000 1.099 70 V CA -0.800 61.469 62.300 -0.052 0.000 0.989 70 V CB 2.172 34.017 31.823 0.036 0.000 1.040 70 V HN 0.732 nan 8.190 nan 0.000 0.434 71 D N 0.347 120.771 120.400 0.039 0.000 2.663 71 D HA 0.490 5.150 4.640 0.034 0.000 0.233 71 D C -1.414 175.021 176.300 0.224 0.000 1.240 71 D CA -0.207 53.844 54.000 0.086 0.000 0.774 71 D CB 2.487 43.311 40.800 0.040 0.000 1.443 71 D HN 0.727 nan 8.370 nan 0.000 0.441 72 V N 1.060 121.064 119.914 0.151 0.000 2.997 72 V HA 0.947 5.087 4.120 0.034 0.000 0.311 72 V C 0.230 176.302 176.094 -0.037 0.000 1.066 72 V CA 0.452 62.812 62.300 0.100 0.000 1.039 72 V CB 1.418 33.261 31.823 0.034 0.000 1.081 72 V HN 0.671 nan 8.190 nan 0.000 0.467 73 G N 2.314 110.864 108.800 -0.417 0.000 2.701 73 G HA2 0.662 4.642 3.960 0.034 0.000 0.300 73 G HA3 0.662 4.642 3.960 0.034 0.000 0.300 73 G C -1.010 173.628 174.900 -0.437 0.000 1.410 73 G CA 0.176 44.815 45.100 -0.768 0.000 1.014 73 G HN 1.343 nan 8.290 nan 0.000 0.509 74 S N 0.257 115.804 115.700 -0.255 0.000 2.625 74 S HA 0.685 5.176 4.470 0.034 0.000 0.271 74 S C -1.133 173.404 174.600 -0.104 0.000 1.161 74 S CA -0.751 57.355 58.200 -0.158 0.000 0.820 74 S CB 2.227 65.369 63.200 -0.098 0.000 1.137 74 S HN 0.802 nan 8.310 nan 0.000 0.470 75 Q N 0.989 120.744 119.800 -0.076 0.000 2.464 75 Q HA 0.539 4.899 4.340 0.034 0.000 0.256 75 Q C -0.024 175.955 176.000 -0.035 0.000 1.020 75 Q CA 0.235 56.009 55.803 -0.048 0.000 0.716 75 Q CB 0.410 29.122 28.738 -0.043 0.000 1.230 75 Q HN 1.849 nan 8.270 nan 0.000 0.494 76 G N 2.730 111.513 108.800 -0.027 0.000 2.699 76 G HA2 -0.201 3.779 3.960 0.034 0.000 0.686 76 G HA3 -0.201 3.779 3.960 0.034 0.000 0.686 76 G C -1.175 173.713 174.900 -0.020 0.000 1.301 76 G CA -0.474 44.615 45.100 -0.018 0.000 0.816 76 G HN 0.683 nan 8.290 nan 0.000 0.595 77 N N 0.631 119.324 118.700 -0.011 0.000 2.699 77 N HA 0.578 5.338 4.740 0.034 0.000 0.271 77 N C -2.309 173.202 175.510 0.002 0.000 1.216 77 N CA -0.926 52.119 53.050 -0.009 0.000 0.844 77 N CB 1.215 39.696 38.487 -0.010 0.000 1.462 77 N HN 0.583 nan 8.380 nan 0.000 0.555 78 P HA 0.543 nan 4.420 nan 0.000 0.269 78 P C 0.161 177.458 177.300 -0.006 0.000 1.209 78 P CA -0.163 62.938 63.100 0.001 0.000 0.776 78 P CB 0.990 32.697 31.700 0.012 0.000 0.876 79 G N 0.198 108.989 108.800 -0.016 0.000 2.500 79 G HA2 0.364 4.344 3.960 0.034 0.000 0.299 79 G HA3 0.364 4.344 3.960 0.034 0.000 0.299 79 G C -1.191 173.690 174.900 -0.031 0.000 1.242 79 G CA -0.905 44.183 45.100 -0.020 0.000 0.859 79 G HN 0.475 nan 8.290 nan 0.000 0.481 80 I N 0.867 121.413 120.570 -0.039 0.000 2.556 80 I HA 0.338 4.528 4.170 0.034 0.000 0.284 80 I C -0.104 175.968 176.117 -0.075 0.000 1.114 80 I CA -0.126 61.143 61.300 -0.051 0.000 1.418 80 I CB 0.996 38.964 38.000 -0.053 0.000 1.394 80 I HN 0.042 nan 8.210 nan 0.000 0.552 81 V N 6.506 126.376 119.914 -0.074 0.000 2.680 81 V HA 0.498 4.638 4.120 0.034 0.000 0.309 81 V C -0.146 175.883 176.094 -0.110 0.000 1.052 81 V CA -0.472 61.776 62.300 -0.087 0.000 0.908 81 V CB 1.932 33.732 31.823 -0.038 0.000 1.001 81 V HN 0.931 nan 8.190 nan 0.000 0.431 82 E N 3.704 123.806 120.200 -0.164 0.000 2.460 82 E HA 0.794 5.164 4.350 0.034 0.000 0.277 82 E C -1.853 174.685 176.600 -0.103 0.000 1.010 82 E CA -0.904 55.373 56.400 -0.206 0.000 0.838 82 E CB 2.705 32.254 29.700 -0.252 0.000 1.448 82 E HN 0.661 nan 8.360 nan 0.000 0.462 83 Y N -1.329 118.961 120.300 -0.018 0.000 2.677 83 Y HA 0.659 5.231 4.550 0.036 0.000 0.334 83 Y C -1.761 174.270 175.900 0.220 0.000 1.196 83 Y CA -1.122 57.053 58.100 0.125 0.000 1.059 83 Y CB 1.171 39.677 38.460 0.076 0.000 1.315 83 Y HN 0.922 nan 8.280 nan 0.000 0.455 84 K N 0.849 121.531 120.400 0.470 0.000 2.533 84 K HA 0.892 5.232 4.320 0.034 0.000 0.272 84 K C -1.371 175.089 176.600 -0.234 0.000 0.985 84 K CA -0.947 55.401 56.287 0.102 0.000 0.876 84 K CB 2.344 34.787 32.500 -0.095 0.000 1.452 84 K HN 1.309 nan 8.250 nan 0.000 0.439 85 G N 0.736 108.923 108.800 -1.022 0.000 2.566 85 G HA2 0.621 4.601 3.960 0.034 0.000 0.311 85 G HA3 0.621 4.601 3.960 0.034 0.000 0.311 85 G C -1.023 173.368 174.900 -0.848 0.000 1.322 85 G CA -0.662 43.679 45.100 -1.265 0.000 0.969 85 G HN 0.835 nan 8.290 nan 0.000 0.490 86 V N -0.784 118.837 119.914 -0.489 0.000 3.078 86 V HA 0.661 4.801 4.120 0.034 0.000 0.311 86 V C -0.822 175.157 176.094 -0.192 0.000 1.138 86 V CA -1.286 60.820 62.300 -0.322 0.000 1.007 86 V CB 2.233 33.900 31.823 -0.260 0.000 1.045 86 V HN 0.626 nan 8.190 nan 0.000 0.432 87 D N 1.967 122.299 120.400 -0.113 0.000 2.358 87 D HA 0.153 4.813 4.640 0.034 0.000 0.258 87 D C 1.198 177.503 176.300 0.009 0.000 1.223 87 D CA 0.512 54.500 54.000 -0.020 0.000 0.886 87 D CB 1.846 42.651 40.800 0.008 0.000 1.120 87 D HN 0.781 nan 8.370 nan 0.000 0.482 88 T N 3.862 118.452 114.554 0.059 0.000 2.737 88 T HA -0.206 4.164 4.350 0.034 0.000 0.269 88 T C 1.759 176.638 174.700 0.298 0.000 1.040 88 T CA 1.179 63.346 62.100 0.112 0.000 1.142 88 T CB 0.123 69.082 68.868 0.151 0.000 0.861 88 T HN 0.477 nan 8.240 nan 0.000 0.456 89 K N 0.463 121.037 120.400 0.289 0.000 2.025 89 K HA -0.112 4.228 4.320 0.034 0.000 0.207 89 K C 2.531 179.165 176.600 0.057 0.000 1.049 89 K CA 1.735 58.166 56.287 0.240 0.000 0.933 89 K CB -0.064 32.529 32.500 0.154 0.000 0.714 89 K HN 0.519 nan 8.250 nan 0.000 0.438 90 T N -4.657 109.916 114.554 0.033 0.000 3.034 90 T HA 0.234 4.604 4.350 0.034 0.000 0.248 90 T C 1.354 176.039 174.700 -0.026 0.000 1.040 90 T CA 0.640 62.732 62.100 -0.014 0.000 1.107 90 T CB 0.685 69.542 68.868 -0.018 0.000 0.932 90 T HN 0.369 nan 8.240 nan 0.000 0.474 91 G N 1.558 110.341 108.800 -0.030 0.000 2.176 91 G HA2 -0.246 3.735 3.960 0.034 0.000 0.232 91 G HA3 -0.246 3.735 3.960 0.034 0.000 0.232 91 G C -0.132 174.712 174.900 -0.093 0.000 0.986 91 G CA 0.175 45.233 45.100 -0.070 0.000 0.643 91 G HN 0.935 nan 8.290 nan 0.000 0.522 92 E N 0.908 121.065 120.200 -0.072 0.000 2.465 92 E HA 0.326 4.696 4.350 0.034 0.000 0.260 92 E C 0.491 177.019 176.600 -0.120 0.000 0.980 92 E CA -0.324 56.030 56.400 -0.076 0.000 0.927 92 E CB 0.601 30.275 29.700 -0.042 0.000 0.934 92 E HN 0.189 nan 8.360 nan 0.000 0.459 93 V N 6.791 126.626 119.914 -0.133 0.000 2.439 93 V HA -0.048 4.092 4.120 0.034 0.000 0.271 93 V C 0.969 176.960 176.094 -0.170 0.000 1.040 93 V CA -0.229 61.957 62.300 -0.190 0.000 1.002 93 V CB 0.893 32.617 31.823 -0.165 0.000 1.000 93 V HN 0.745 nan 8.190 nan 0.000 0.477 94 L N 6.024 127.073 121.223 -0.289 0.000 2.354 94 L HA 0.377 4.737 4.340 0.034 0.000 0.212 94 L C 0.221 177.018 176.870 -0.121 0.000 1.091 94 L CA 1.105 55.808 54.840 -0.229 0.000 0.828 94 L CB -0.580 41.241 42.059 -0.397 0.000 0.973 94 L HN 0.770 nan 8.230 nan 0.000 0.461 95 F N -2.766 117.076 119.950 -0.179 0.000 2.703 95 F HA 0.672 5.217 4.527 0.029 0.000 0.308 95 F C -0.833 174.909 175.800 -0.098 0.000 1.126 95 F CA -1.653 56.283 58.000 -0.105 0.000 0.959 95 F CB 1.194 40.160 39.000 -0.057 0.000 1.297 95 F HN -0.123 nan 8.300 nan 0.000 0.441 96 E N 1.554 121.853 120.200 0.166 0.000 2.321 96 E HA 0.505 4.875 4.350 0.034 0.000 0.281 96 E C -1.732 174.751 176.600 -0.195 0.000 0.910 96 E CA -0.987 55.410 56.400 -0.005 0.000 0.770 96 E CB 1.977 31.656 29.700 -0.036 0.000 1.225 96 E HN 0.786 nan 8.360 nan 0.000 0.417 97 R N 2.719 122.912 120.500 -0.512 0.000 2.349 97 R HA 0.186 4.546 4.340 0.034 0.000 0.299 97 R C -0.586 175.496 176.300 -0.363 0.000 1.027 97 R CA -0.327 55.380 56.100 -0.655 0.000 0.958 97 R CB 0.942 30.389 30.300 -1.423 0.000 1.047 97 R HN 0.586 nan 8.270 nan 0.000 0.468 98 E N 5.160 125.216 120.200 -0.241 0.000 2.414 98 E HA 0.079 4.450 4.350 0.034 0.000 0.263 98 E C -1.929 174.582 176.600 -0.148 0.000 1.000 98 E CA -1.613 54.698 56.400 -0.148 0.000 0.914 98 E CB 0.471 30.110 29.700 -0.102 0.000 0.948 98 E HN 0.445 nan 8.360 nan 0.000 0.444 99 P HA -0.047 nan 4.420 nan 0.000 0.264 99 P C -0.915 176.339 177.300 -0.076 0.000 1.183 99 P CA 0.749 63.789 63.100 -0.100 0.000 0.763 99 P CB 0.298 31.952 31.700 -0.077 0.000 0.807 100 I N 6.363 126.892 120.570 -0.068 0.000 2.339 100 I HA 0.219 4.409 4.170 0.034 0.000 0.290 100 I C -1.390 174.707 176.117 -0.033 0.000 0.994 100 I CA -2.354 58.921 61.300 -0.041 0.000 1.191 100 I CB 1.776 39.758 38.000 -0.029 0.000 1.343 100 I HN 0.275 nan 8.210 nan 0.000 0.458 101 P HA -0.151 nan 4.420 nan 0.000 0.219 101 P C -0.118 177.175 177.300 -0.012 0.000 1.161 101 P CA 1.661 64.753 63.100 -0.014 0.000 0.909 101 P CB 0.189 31.888 31.700 -0.002 0.000 0.793 102 I N -2.543 118.023 120.570 -0.007 0.000 2.569 102 I HA 0.613 4.803 4.170 0.034 0.000 0.290 102 I C 0.127 176.232 176.117 -0.020 0.000 1.088 102 I CA -0.648 60.649 61.300 -0.006 0.000 1.047 102 I CB 2.437 40.445 38.000 0.013 0.000 1.237 102 I HN -0.047 nan 8.210 nan 0.000 0.421 103 G N 2.607 111.387 108.800 -0.033 0.000 2.506 103 G HA2 0.569 4.549 3.960 0.034 0.000 0.292 103 G HA3 0.569 4.549 3.960 0.034 0.000 0.292 103 G C -1.099 173.773 174.900 -0.048 0.000 1.425 103 G CA -0.422 44.639 45.100 -0.064 0.000 0.788 103 G HN 0.568 nan 8.290 nan 0.000 0.490 104 T N -1.679 112.841 114.554 -0.056 0.000 2.944 104 T HA 0.420 4.790 4.350 0.034 0.000 0.284 104 T C 1.545 176.239 174.700 -0.009 0.000 1.010 104 T CA 0.121 62.209 62.100 -0.020 0.000 1.025 104 T CB 1.670 70.540 68.868 0.003 0.000 1.079 104 T HN 0.710 nan 8.240 nan 0.000 0.516 105 N N 2.241 120.935 118.700 -0.010 0.000 2.069 105 N HA -0.196 4.564 4.740 0.034 0.000 0.191 105 N C 1.130 176.631 175.510 -0.016 0.000 1.031 105 N CA 1.502 54.541 53.050 -0.018 0.000 0.852 105 N CB -1.076 37.395 38.487 -0.027 0.000 1.018 105 N HN 0.611 nan 8.380 nan 0.000 0.423 106 N N 0.743 119.425 118.700 -0.030 0.000 2.188 106 N HA -0.030 4.730 4.740 0.034 0.000 0.184 106 N C 1.864 177.431 175.510 0.095 0.000 1.018 106 N CA 1.013 53.998 53.050 -0.108 0.000 0.858 106 N CB -0.280 38.037 38.487 -0.284 0.000 0.989 106 N HN 0.400 nan 8.380 nan 0.000 0.426 107 M N 0.147 119.862 119.600 0.192 0.000 2.117 107 M HA -0.039 4.461 4.480 0.034 0.000 0.262 107 M C 2.284 178.708 176.300 0.207 0.000 1.065 107 M CA 1.609 57.046 55.300 0.228 0.000 1.114 107 M CB -0.531 32.052 32.600 -0.029 0.000 1.361 107 M HN 0.151 nan 8.290 nan 0.000 0.408 108 G N -0.036 108.829 108.800 0.108 0.000 2.418 108 G HA2 -0.172 3.808 3.960 0.034 0.000 0.217 108 G HA3 -0.172 3.808 3.960 0.034 0.000 0.217 108 G C 1.436 176.370 174.900 0.057 0.000 1.158 108 G CA 0.572 45.737 45.100 0.107 0.000 0.771 108 G HN 0.376 nan 8.290 nan 0.000 0.545 109 E N -0.014 120.214 120.200 0.048 0.000 2.110 109 E HA -0.108 4.262 4.350 0.034 0.000 0.193 109 E C 2.061 178.676 176.600 0.025 0.000 0.988 109 E CA 0.564 56.969 56.400 0.009 0.000 0.804 109 E CB -0.288 29.398 29.700 -0.024 0.000 0.745 109 E HN 0.506 nan 8.360 nan 0.000 0.458 110 F N 1.634 121.568 119.950 -0.027 0.000 2.084 110 F HA -0.120 4.428 4.527 0.035 0.000 0.296 110 F C 2.165 177.933 175.800 -0.055 0.000 1.111 110 F CA 1.111 59.141 58.000 0.050 0.000 1.224 110 F CB -0.362 38.809 39.000 0.286 0.000 0.991 110 F HN -0.118 nan 8.300 nan 0.000 0.471 111 L N 0.105 121.247 121.223 -0.136 0.000 2.127 111 L HA -0.213 4.147 4.340 0.034 0.000 0.211 111 L C 2.775 179.164 176.870 -0.802 0.000 1.089 111 L CA 1.100 55.706 54.840 -0.390 0.000 0.757 111 L CB -1.292 40.702 42.059 -0.109 0.000 0.899 111 L HN 0.299 nan 8.230 nan 0.000 0.434 112 A N 0.439 122.746 122.820 -0.856 0.000 1.902 112 A HA -0.168 4.172 4.320 0.034 0.000 0.217 112 A C 2.207 179.573 177.584 -0.362 0.000 1.181 112 A CA 1.496 53.030 52.037 -0.839 0.000 0.623 112 A CB -0.554 18.237 19.000 -0.347 0.000 0.818 112 A HN 0.348 nan 8.150 nan 0.000 0.443 113 I N -0.496 119.898 120.570 -0.294 0.000 2.202 113 I HA -0.186 4.004 4.170 0.034 0.000 0.242 113 I C 2.319 178.248 176.117 -0.313 0.000 1.091 113 I CA 1.052 62.224 61.300 -0.213 0.000 1.368 113 I CB -0.361 37.547 38.000 -0.153 0.000 1.058 113 I HN 0.139 nan 8.210 nan 0.000 0.410 114 V N 0.360 119.991 119.914 -0.472 0.000 2.407 114 V HA -0.329 3.811 4.120 0.034 0.000 0.248 114 V C 2.487 178.267 176.094 -0.524 0.000 1.055 114 V CA 2.230 64.230 62.300 -0.499 0.000 1.049 114 V CB -0.964 30.513 31.823 -0.576 0.000 0.662 114 V HN 0.458 nan 8.190 nan 0.000 0.455 115 H N 0.672 119.405 119.070 -0.562 0.000 2.387 115 H HA -0.060 4.518 4.556 0.036 0.000 0.299 115 H C 2.222 177.198 175.328 -0.587 0.000 1.090 115 H CA 1.699 57.387 56.048 -0.601 0.000 1.332 115 H CB -0.490 28.921 29.762 -0.585 0.000 1.386 115 H HN 0.369 nan 8.280 nan 0.000 0.516 116 G N 0.192 108.806 108.800 -0.309 0.000 2.418 116 G HA2 -0.216 3.764 3.960 0.034 0.000 0.217 116 G HA3 -0.216 3.764 3.960 0.034 0.000 0.217 116 G C 1.721 176.535 174.900 -0.142 0.000 1.158 116 G CA 0.858 45.923 45.100 -0.057 0.000 0.771 116 G HN 0.398 nan 8.290 nan 0.000 0.545 117 L N -0.221 120.825 121.223 -0.295 0.000 2.046 117 L HA -0.078 4.283 4.340 0.034 0.000 0.208 117 L C 3.218 179.871 176.870 -0.362 0.000 1.077 117 L CA 1.216 55.861 54.840 -0.325 0.000 0.747 117 L CB -0.302 41.468 42.059 -0.481 0.000 0.896 117 L HN 0.171 nan 8.230 nan 0.000 0.432 118 R N -1.357 118.724 120.500 -0.699 0.000 2.092 118 R HA -0.196 4.164 4.340 0.034 0.000 0.231 118 R C 2.276 178.312 176.300 -0.439 0.000 1.119 118 R CA 1.489 57.119 56.100 -0.784 0.000 0.970 118 R CB -0.567 29.006 30.300 -1.211 0.000 0.864 118 R HN 0.281 nan 8.270 nan 0.000 0.440 119 Y N 1.753 121.715 120.300 -0.563 0.000 2.145 119 Y HA -0.181 4.388 4.550 0.031 0.000 0.286 119 Y C 1.921 177.733 175.900 -0.147 0.000 1.145 119 Y CA 1.514 59.399 58.100 -0.357 0.000 1.148 119 Y CB -0.199 38.075 38.460 -0.310 0.000 0.981 119 Y HN -0.081 nan 8.280 nan 0.000 0.507 120 L N 0.243 121.448 121.223 -0.030 0.000 2.056 120 L HA -0.189 4.171 4.340 0.034 0.000 0.207 120 L C 2.603 179.430 176.870 -0.072 0.000 1.078 120 L CA 1.740 56.554 54.840 -0.043 0.000 0.749 120 L CB -0.585 41.513 42.059 0.066 0.000 0.901 120 L HN 0.150 nan 8.230 nan 0.000 0.433 121 K N 0.491 120.870 120.400 -0.035 0.000 2.057 121 K HA -0.257 4.083 4.320 0.034 0.000 0.207 121 K C 2.058 178.651 176.600 -0.011 0.000 1.049 121 K CA 1.628 57.938 56.287 0.038 0.000 0.931 121 K CB 0.079 32.681 32.500 0.170 0.000 0.714 121 K HN 0.053 nan 8.250 nan 0.000 0.440 122 E N 1.091 121.239 120.200 -0.087 0.000 2.153 122 E HA -0.179 4.191 4.350 0.034 0.000 0.194 122 E C 1.399 177.927 176.600 -0.120 0.000 0.988 122 E CA 1.364 57.704 56.400 -0.100 0.000 0.811 122 E CB 0.029 29.633 29.700 -0.160 0.000 0.746 122 E HN 0.394 nan 8.360 nan 0.000 0.466 123 R N -0.361 120.031 120.500 -0.181 0.000 2.427 123 R HA 0.229 4.590 4.340 0.034 0.000 0.262 123 R C -0.258 175.993 176.300 -0.082 0.000 0.943 123 R CA 0.494 56.500 56.100 -0.157 0.000 1.081 123 R CB -0.794 29.350 30.300 -0.260 0.000 1.166 123 R HN 0.016 nan 8.270 nan 0.000 0.534 124 N N 0.767 119.439 118.700 -0.047 0.000 2.740 124 N HA -0.209 4.551 4.740 0.034 0.000 0.248 124 N C -0.996 174.512 175.510 -0.003 0.000 1.062 124 N CA 0.860 53.904 53.050 -0.010 0.000 0.704 124 N CB -0.763 37.721 38.487 -0.005 0.000 0.968 124 N HN 0.388 nan 8.380 nan 0.000 0.547 125 S N -0.513 115.184 115.700 -0.006 0.000 2.489 125 S HA 0.439 4.929 4.470 0.034 0.000 0.291 125 S C 0.878 175.499 174.600 0.036 0.000 1.151 125 S CA -0.707 57.501 58.200 0.014 0.000 1.082 125 S CB 1.298 64.507 63.200 0.015 0.000 1.019 125 S HN 0.297 nan 8.310 nan 0.000 0.492 126 R N 2.210 122.734 120.500 0.039 0.000 2.359 126 R HA 0.191 4.551 4.340 0.034 0.000 0.231 126 R C 0.075 176.401 176.300 0.042 0.000 0.913 126 R CA -0.079 56.049 56.100 0.045 0.000 1.075 126 R CB 0.238 30.562 30.300 0.040 0.000 1.087 126 R HN 0.519 nan 8.270 nan 0.000 0.515 127 K N 2.215 122.642 120.400 0.045 0.000 2.414 127 K HA 0.056 4.397 4.320 0.034 0.000 0.272 127 K C -2.149 174.463 176.600 0.020 0.000 0.993 127 K CA -1.102 55.209 56.287 0.040 0.000 0.964 127 K CB 0.238 32.776 32.500 0.063 0.000 0.925 127 K HN -0.049 nan 8.250 nan 0.000 0.487 128 P HA 0.240 nan 4.420 nan 0.000 0.278 128 P C -0.577 176.663 177.300 -0.100 0.000 1.266 128 P CA -0.248 62.802 63.100 -0.082 0.000 0.807 128 P CB 0.834 32.433 31.700 -0.168 0.000 1.094 129 I N 0.664 121.165 120.570 -0.115 0.000 2.474 129 I HA 0.325 4.515 4.170 0.034 0.000 0.294 129 I C -0.266 175.794 176.117 -0.096 0.000 1.005 129 I CA -0.935 60.330 61.300 -0.059 0.000 1.113 129 I CB 1.355 39.347 38.000 -0.012 0.000 1.289 129 I HN 0.291 nan 8.210 nan 0.000 0.436 130 Y N 3.699 124.043 120.300 0.073 0.000 2.360 130 Y HA 0.492 5.073 4.550 0.051 0.000 0.337 130 Y C 0.355 176.298 175.900 0.073 0.000 1.039 130 Y CA -0.168 58.013 58.100 0.136 0.000 1.109 130 Y CB 2.073 40.668 38.460 0.225 0.000 1.201 130 Y HN 0.478 nan 8.280 nan 0.000 0.458 131 S N 1.133 117.020 115.700 0.313 0.000 2.541 131 S HA 0.219 4.709 4.470 0.034 0.000 0.271 131 S C -0.608 174.116 174.600 0.208 0.000 1.133 131 S CA -0.879 57.421 58.200 0.167 0.000 0.876 131 S CB 0.910 64.165 63.200 0.091 0.000 1.105 131 S HN 0.767 nan 8.310 nan 0.000 0.470 132 D N 1.562 122.046 120.400 0.141 0.000 2.340 132 D HA 0.169 4.829 4.640 0.034 0.000 0.217 132 D C 0.331 176.667 176.300 0.060 0.000 1.081 132 D CA -0.048 54.041 54.000 0.149 0.000 0.842 132 D CB 0.243 41.136 40.800 0.155 0.000 0.934 132 D HN 0.211 nan 8.370 nan 0.000 0.511 133 S N 0.666 116.383 115.700 0.028 0.000 2.404 133 S HA 0.050 4.540 4.470 0.034 0.000 0.309 133 S C 0.990 175.555 174.600 -0.058 0.000 1.076 133 S CA -0.642 57.535 58.200 -0.037 0.000 1.095 133 S CB 0.937 64.095 63.200 -0.069 0.000 0.972 133 S HN 0.137 nan 8.310 nan 0.000 0.484 134 Q N 3.721 123.480 119.800 -0.068 0.000 2.124 134 Q HA -0.108 4.252 4.340 0.034 0.000 0.202 134 Q C 1.370 177.288 176.000 -0.138 0.000 0.977 134 Q CA 2.146 57.908 55.803 -0.069 0.000 0.850 134 Q CB -0.642 28.061 28.738 -0.058 0.000 0.901 134 Q HN 0.794 nan 8.270 nan 0.000 0.429 135 T N 0.953 115.356 114.554 -0.252 0.000 2.708 135 T HA -0.082 4.288 4.350 0.034 0.000 0.266 135 T C 1.792 176.073 174.700 -0.697 0.000 1.037 135 T CA 1.714 63.503 62.100 -0.519 0.000 1.146 135 T CB -0.387 68.073 68.868 -0.679 0.000 0.865 135 T HN 0.468 nan 8.240 nan 0.000 0.435 136 A N 0.910 123.456 122.820 -0.456 0.000 1.933 136 A HA 0.012 4.353 4.320 0.034 0.000 0.218 136 A C 2.279 179.914 177.584 0.085 0.000 1.175 136 A CA 1.096 53.045 52.037 -0.146 0.000 0.628 136 A CB -0.765 18.226 19.000 -0.015 0.000 0.814 136 A HN 0.531 nan 8.150 nan 0.000 0.444 137 I N -0.548 120.034 120.570 0.021 0.000 2.226 137 I HA -0.269 3.922 4.170 0.034 0.000 0.245 137 I C 2.554 178.749 176.117 0.130 0.000 1.100 137 I CA 1.870 63.219 61.300 0.082 0.000 1.374 137 I CB -0.215 37.817 38.000 0.053 0.000 1.057 137 I HN 0.390 nan 8.210 nan 0.000 0.413 138 K N 0.366 120.816 120.400 0.084 0.000 2.057 138 K HA -0.206 4.134 4.320 0.034 0.000 0.206 138 K C 2.140 178.933 176.600 0.321 0.000 1.050 138 K CA 1.438 57.817 56.287 0.153 0.000 0.935 138 K CB -0.145 32.416 32.500 0.102 0.000 0.715 138 K HN 0.181 nan 8.250 nan 0.000 0.439 139 W N 0.907 122.281 121.300 0.124 0.000 2.338 139 W HA -0.149 4.529 4.660 0.030 0.000 0.304 139 W C 2.071 178.770 176.519 0.300 0.000 1.212 139 W CA 0.484 57.899 57.345 0.116 0.000 1.264 139 W CB -1.044 28.395 29.460 -0.035 0.000 1.142 139 W HN -0.075 nan 8.180 nan 0.000 0.512 140 V N 0.546 120.831 119.914 0.618 0.000 2.358 140 V HA -0.282 3.858 4.120 0.034 0.000 0.246 140 V C 2.404 178.711 176.094 0.355 0.000 1.047 140 V CA 2.190 64.780 62.300 0.484 0.000 1.035 140 V CB -0.873 31.111 31.823 0.269 0.000 0.658 140 V HN 0.138 nan 8.190 nan 0.000 0.452 141 K N 0.120 120.690 120.400 0.284 0.000 2.063 141 K HA -0.232 4.108 4.320 0.034 0.000 0.208 141 K C 1.571 178.290 176.600 0.198 0.000 1.048 141 K CA 1.989 58.406 56.287 0.218 0.000 0.928 141 K CB -0.183 32.417 32.500 0.167 0.000 0.713 141 K HN 0.433 nan 8.250 nan 0.000 0.442 142 D N 0.631 121.160 120.400 0.215 0.000 2.347 142 D HA -0.026 4.635 4.640 0.034 0.000 0.213 142 D C -0.112 176.286 176.300 0.163 0.000 0.985 142 D CA 0.461 54.559 54.000 0.163 0.000 0.879 142 D CB 0.222 41.111 40.800 0.149 0.000 0.919 142 D HN 0.202 nan 8.370 nan 0.000 0.526 143 K N -0.472 120.073 120.400 0.242 0.000 3.069 143 K HA -0.245 4.095 4.320 0.034 0.000 0.267 143 K C -0.083 176.628 176.600 0.186 0.000 1.082 143 K CA 0.536 56.980 56.287 0.263 0.000 0.782 143 K CB -1.074 31.543 32.500 0.196 0.000 1.230 143 K HN 0.055 nan 8.250 nan 0.000 0.488 144 K N 0.254 120.720 120.400 0.110 0.000 2.619 144 K HA 0.479 4.819 4.320 0.034 0.000 0.251 144 K C -1.412 174.923 176.600 -0.442 0.000 0.987 144 K CA -0.049 56.180 56.287 -0.097 0.000 0.844 144 K CB 1.639 34.095 32.500 -0.074 0.000 1.237 144 K HN 0.146 nan 8.250 nan 0.000 0.447 145 A N 4.665 127.002 122.820 -0.805 0.000 2.343 145 A HA 0.272 4.612 4.320 0.034 0.000 0.305 145 A C -0.081 176.570 177.584 -1.555 0.000 1.308 145 A CA -0.360 50.670 52.037 -1.679 0.000 0.949 145 A CB -0.038 17.949 19.000 -1.690 0.000 1.148 145 A HN 0.707 nan 8.150 nan 0.000 0.545 146 K N 2.858 122.092 120.400 -1.944 0.000 3.006 146 K HA 0.134 4.474 4.320 0.034 0.000 0.265 146 K C 0.372 176.669 176.600 -0.506 0.000 1.279 146 K CA -0.007 55.801 56.287 -0.798 0.000 1.229 146 K CB -0.220 32.099 32.500 -0.301 0.000 1.555 146 K HN 0.631 nan 8.250 nan 0.000 0.300 147 S N 0.062 115.412 115.700 -0.582 0.000 2.584 147 S HA 0.085 4.575 4.470 0.034 0.000 0.273 147 S C 0.786 175.490 174.600 0.173 0.000 1.311 147 S CA -0.457 57.687 58.200 -0.093 0.000 1.034 147 S CB 0.999 64.039 63.200 -0.267 0.000 0.939 147 S HN 0.504 nan 8.310 nan 0.000 0.513 148 T N 2.909 117.580 114.554 0.194 0.000 3.215 148 T HA 0.269 4.639 4.350 0.034 0.000 0.271 148 T C 0.137 174.973 174.700 0.227 0.000 1.012 148 T CA -0.503 61.713 62.100 0.194 0.000 0.899 148 T CB -0.294 68.646 68.868 0.120 0.000 1.089 148 T HN 0.437 nan 8.240 nan 0.000 0.552 149 L N 2.695 124.097 121.223 0.299 0.000 2.455 149 L HA 0.393 4.754 4.340 0.034 0.000 0.272 149 L C 0.464 177.585 176.870 0.419 0.000 1.174 149 L CA -0.362 54.643 54.840 0.275 0.000 0.869 149 L CB 0.670 42.819 42.059 0.149 0.000 1.130 149 L HN 0.181 nan 8.230 nan 0.000 0.474 150 V N 7.131 127.194 119.914 0.248 0.000 2.788 150 V HA 0.076 4.216 4.120 0.034 0.000 0.307 150 V C 0.574 176.804 176.094 0.226 0.000 1.069 150 V CA 0.066 62.469 62.300 0.173 0.000 1.173 150 V CB 0.139 32.022 31.823 0.099 0.000 0.925 150 V HN 0.857 nan 8.190 nan 0.000 0.492 151 R N 5.398 125.904 120.500 0.010 0.000 2.204 151 R HA 0.422 4.783 4.340 0.034 0.000 0.341 151 R C -0.454 175.827 176.300 -0.032 0.000 1.035 151 R CA -0.276 55.749 56.100 -0.124 0.000 0.887 151 R CB 0.500 30.518 30.300 -0.470 0.000 1.114 151 R HN 0.992 nan 8.270 nan 0.000 0.473 152 N N 0.204 118.935 118.700 0.051 0.000 3.316 152 N HA 0.098 4.859 4.740 0.034 0.000 0.300 152 N C 0.021 175.563 175.510 0.054 0.000 1.567 152 N CA -0.854 52.217 53.050 0.035 0.000 0.821 152 N CB 0.322 38.832 38.487 0.039 0.000 1.748 152 N HN 0.039 nan 8.380 nan 0.000 0.603 153 E N 0.165 120.388 120.200 0.038 0.000 2.097 153 E HA -0.178 4.192 4.350 0.034 0.000 0.196 153 E C 0.879 177.511 176.600 0.053 0.000 1.000 153 E CA 1.927 58.351 56.400 0.039 0.000 0.804 153 E CB -0.186 29.530 29.700 0.027 0.000 0.740 153 E HN 0.690 nan 8.360 nan 0.000 0.454 154 E N -0.416 119.817 120.200 0.056 0.000 2.208 154 E HA -0.075 4.295 4.350 0.034 0.000 0.193 154 E C 1.496 178.144 176.600 0.079 0.000 0.988 154 E CA 1.453 57.887 56.400 0.057 0.000 0.828 154 E CB -0.003 29.724 29.700 0.046 0.000 0.763 154 E HN 0.384 nan 8.360 nan 0.000 0.478 155 T N -2.464 112.165 114.554 0.124 0.000 3.105 155 T HA 0.403 4.773 4.350 0.034 0.000 0.253 155 T C 1.732 176.584 174.700 0.253 0.000 1.047 155 T CA 0.278 62.488 62.100 0.184 0.000 0.944 155 T CB 0.571 69.614 68.868 0.291 0.000 1.016 155 T HN 0.082 nan 8.240 nan 0.000 0.544 156 A N 1.817 124.744 122.820 0.178 0.000 1.908 156 A HA 0.048 4.389 4.320 0.034 0.000 0.218 156 A C 2.151 179.834 177.584 0.165 0.000 1.181 156 A CA 1.572 53.710 52.037 0.170 0.000 0.627 156 A CB -0.823 18.235 19.000 0.097 0.000 0.818 156 A HN 0.497 nan 8.150 nan 0.000 0.445 157 L N -0.651 120.639 121.223 0.112 0.000 2.005 157 L HA -0.081 4.279 4.340 0.034 0.000 0.207 157 L C 2.221 179.143 176.870 0.087 0.000 1.072 157 L CA 2.131 57.023 54.840 0.086 0.000 0.744 157 L CB -0.604 41.485 42.059 0.050 0.000 0.895 157 L HN 0.368 nan 8.230 nan 0.000 0.433 158 I N -1.323 119.279 120.570 0.054 0.000 2.208 158 I HA -0.294 3.896 4.170 0.034 0.000 0.245 158 I C 2.050 178.156 176.117 -0.020 0.000 1.097 158 I CA 1.612 62.901 61.300 -0.017 0.000 1.363 158 I CB -0.383 37.549 38.000 -0.113 0.000 1.051 158 I HN 0.373 nan 8.210 nan 0.000 0.413 159 W N 0.903 122.230 121.300 0.044 0.000 2.402 159 W HA -0.169 4.511 4.660 0.033 0.000 0.286 159 W C 2.696 179.241 176.519 0.043 0.000 1.221 159 W CA 1.376 58.740 57.345 0.032 0.000 1.257 159 W CB -0.166 29.300 29.460 0.011 0.000 1.120 159 W HN 0.042 nan 8.180 nan 0.000 0.551 160 K N 0.528 121.092 120.400 0.273 0.000 2.026 160 K HA -0.184 4.157 4.320 0.034 0.000 0.208 160 K C 1.820 178.521 176.600 0.167 0.000 1.048 160 K CA 1.418 57.818 56.287 0.189 0.000 0.929 160 K CB -0.505 32.074 32.500 0.132 0.000 0.713 160 K HN 0.160 nan 8.250 nan 0.000 0.439 161 L N 0.579 121.885 121.223 0.139 0.000 2.046 161 L HA -0.175 4.185 4.340 0.034 0.000 0.208 161 L C 2.398 179.371 176.870 0.172 0.000 1.077 161 L CA 0.808 55.726 54.840 0.129 0.000 0.747 161 L CB -0.368 41.754 42.059 0.104 0.000 0.896 161 L HN 0.053 nan 8.230 nan 0.000 0.432 162 V N -0.294 119.727 119.914 0.178 0.000 2.307 162 V HA -0.275 3.865 4.120 0.034 0.000 0.245 162 V C 2.133 178.405 176.094 0.296 0.000 1.045 162 V CA 1.876 64.322 62.300 0.244 0.000 1.024 162 V CB -0.474 31.356 31.823 0.013 0.000 0.651 162 V HN 0.427 nan 8.190 nan 0.000 0.449 163 D N -0.128 120.439 120.400 0.279 0.000 2.144 163 D HA -0.159 4.501 4.640 0.034 0.000 0.199 163 D C 2.209 178.637 176.300 0.214 0.000 0.984 163 D CA 1.258 55.401 54.000 0.237 0.000 0.834 163 D CB -0.143 40.779 40.800 0.203 0.000 0.955 163 D HN 0.574 nan 8.370 nan 0.000 0.465 164 E N 0.644 120.963 120.200 0.199 0.000 2.150 164 E HA -0.078 4.292 4.350 0.034 0.000 0.193 164 E C 2.092 178.826 176.600 0.224 0.000 0.985 164 E CA 0.770 57.282 56.400 0.186 0.000 0.814 164 E CB 0.019 29.807 29.700 0.146 0.000 0.752 164 E HN 0.175 nan 8.360 nan 0.000 0.466 165 A N 1.620 124.577 122.820 0.229 0.000 1.873 165 A HA -0.235 4.105 4.320 0.034 0.000 0.215 165 A C 1.940 179.724 177.584 0.333 0.000 1.186 165 A CA 1.436 53.598 52.037 0.209 0.000 0.616 165 A CB -0.373 18.710 19.000 0.139 0.000 0.823 165 A HN 0.141 nan 8.150 nan 0.000 0.442 166 E N -0.763 119.672 120.200 0.393 0.000 2.077 166 E HA -0.233 4.137 4.350 0.034 0.000 0.193 166 E C 2.055 178.824 176.600 0.282 0.000 0.989 166 E CA 1.291 57.909 56.400 0.364 0.000 0.800 166 E CB -0.117 29.742 29.700 0.264 0.000 0.746 166 E HN 0.670 nan 8.360 nan 0.000 0.452 167 E N 0.457 120.806 120.200 0.250 0.000 2.085 167 E HA -0.222 4.148 4.350 0.034 0.000 0.194 167 E C 1.587 178.344 176.600 0.261 0.000 0.994 167 E CA 1.398 57.925 56.400 0.210 0.000 0.801 167 E CB -0.379 29.433 29.700 0.187 0.000 0.743 167 E HN 0.390 nan 8.360 nan 0.000 0.453 168 W N 0.548 121.938 121.300 0.149 0.000 2.355 168 W HA -0.092 4.581 4.660 0.022 0.000 0.309 168 W C 1.843 178.521 176.519 0.265 0.000 1.206 168 W CA 1.743 59.191 57.345 0.172 0.000 1.284 168 W CB -0.305 29.146 29.460 -0.015 0.000 1.145 168 W HN 0.104 nan 8.180 nan 0.000 0.502 169 L N 0.482 121.974 121.223 0.447 0.000 2.079 169 L HA -0.259 4.101 4.340 0.034 0.000 0.210 169 L C 1.572 178.531 176.870 0.149 0.000 1.081 169 L CA 1.865 56.922 54.840 0.362 0.000 0.752 169 L CB -0.992 41.318 42.059 0.419 0.000 0.896 169 L HN 0.047 nan 8.230 nan 0.000 0.433 170 N N -1.378 117.393 118.700 0.119 0.000 2.461 170 N HA -0.074 4.686 4.740 0.034 0.000 0.188 170 N C 1.024 176.504 175.510 -0.052 0.000 1.134 170 N CA 1.043 54.115 53.050 0.038 0.000 0.878 170 N CB 0.266 38.789 38.487 0.059 0.000 0.972 170 N HN 0.364 nan 8.380 nan 0.000 0.456 171 T N -3.865 110.626 114.554 -0.104 0.000 3.091 171 T HA 0.261 4.631 4.350 0.034 0.000 0.277 171 T C -0.179 174.112 174.700 -0.682 0.000 0.996 171 T CA -0.259 61.669 62.100 -0.287 0.000 0.897 171 T CB 0.024 68.754 68.868 -0.230 0.000 1.109 171 T HN 0.014 nan 8.240 nan 0.000 0.534 172 H N 1.158 119.939 119.070 -0.481 0.000 2.949 172 H HA 0.705 5.279 4.556 0.030 0.000 0.356 172 H C -0.223 174.882 175.328 -0.371 0.000 1.212 172 H CA -0.595 55.121 56.048 -0.554 0.000 1.136 172 H CB 1.852 30.890 29.762 -1.206 0.000 1.869 172 H HN 0.255 nan 8.280 nan 0.000 0.556 173 T N -0.910 113.564 114.554 -0.133 0.000 2.924 173 T HA 0.738 5.108 4.350 0.034 0.000 0.291 173 T C -1.360 173.344 174.700 0.005 0.000 1.045 173 T CA -0.864 61.117 62.100 -0.198 0.000 1.015 173 T CB 1.444 70.221 68.868 -0.151 0.000 1.103 173 T HN 0.693 nan 8.240 nan 0.000 0.496 174 Y N -1.827 118.491 120.300 0.030 0.000 2.638 174 Y HA 0.581 5.139 4.550 0.014 0.000 0.334 174 Y C -0.312 175.619 175.900 0.052 0.000 1.182 174 Y CA -1.149 56.992 58.100 0.069 0.000 1.102 174 Y CB 0.773 39.315 38.460 0.136 0.000 1.343 174 Y HN 0.652 nan 8.280 nan 0.000 0.463 175 E N 0.170 120.504 120.200 0.224 0.000 2.526 175 E HA 0.132 4.502 4.350 0.034 0.000 0.208 175 E C -0.470 176.236 176.600 0.177 0.000 0.997 175 E CA -0.126 56.358 56.400 0.141 0.000 0.961 175 E CB 0.757 30.502 29.700 0.076 0.000 1.030 175 E HN 0.672 nan 8.360 nan 0.000 0.483 176 T N 4.224 118.925 114.554 0.245 0.000 2.750 176 T HA 0.007 4.377 4.350 0.034 0.000 0.277 176 T C -2.342 172.430 174.700 0.119 0.000 0.996 176 T CA -0.578 61.611 62.100 0.147 0.000 1.195 176 T CB 0.048 68.973 68.868 0.094 0.000 0.963 176 T HN -0.048 nan 8.240 nan 0.000 0.516 177 P HA 0.298 nan 4.420 nan 0.000 0.276 177 P C -0.365 176.933 177.300 -0.002 0.000 1.235 177 P CA -0.282 62.836 63.100 0.031 0.000 0.772 177 P CB 0.438 32.135 31.700 -0.006 0.000 0.871 178 I N 4.396 124.981 120.570 0.024 0.000 2.330 178 I HA 0.261 4.451 4.170 0.034 0.000 0.286 178 I C -0.042 176.082 176.117 0.011 0.000 1.025 178 I CA -0.463 60.844 61.300 0.012 0.000 1.197 178 I CB 0.466 38.497 38.000 0.052 0.000 1.358 178 I HN 0.077 nan 8.210 nan 0.000 0.467 179 L N 5.486 126.686 121.223 -0.038 0.000 2.334 179 L HA 0.490 4.850 4.340 0.034 0.000 0.275 179 L C 0.019 177.024 176.870 0.225 0.000 1.036 179 L CA -1.057 53.797 54.840 0.025 0.000 0.807 179 L CB 1.311 43.263 42.059 -0.178 0.000 1.231 179 L HN 0.388 nan 8.230 nan 0.000 0.438 180 K N 2.642 123.178 120.400 0.226 0.000 2.312 180 K HA 0.063 4.403 4.320 0.034 0.000 0.287 180 K C -0.751 176.043 176.600 0.322 0.000 1.062 180 K CA -0.183 56.237 56.287 0.221 0.000 0.934 180 K CB 0.459 33.004 32.500 0.074 0.000 1.027 180 K HN 0.515 nan 8.250 nan 0.000 0.478 181 W N 6.788 128.196 121.300 0.180 0.000 2.368 181 W HA 0.073 4.750 4.660 0.027 0.000 0.316 181 W C -0.736 175.658 176.519 -0.210 0.000 1.375 181 W CA -0.365 57.008 57.345 0.048 0.000 1.261 181 W CB 0.806 30.278 29.460 0.021 0.000 1.298 181 W HN 0.523 nan 8.180 nan 0.000 0.539 182 Q N 5.186 124.255 119.800 -1.217 0.000 2.815 182 Q HA -0.004 4.356 4.340 0.034 0.000 0.235 182 Q C 1.511 176.891 176.000 -1.032 0.000 1.354 182 Q CA 0.347 55.380 55.803 -1.285 0.000 0.953 182 Q CB -0.033 27.476 28.738 -2.049 0.000 1.613 182 Q HN 0.509 nan 8.270 nan 0.000 0.572 183 T N 1.170 115.475 114.554 -0.415 0.000 2.699 183 T HA -0.186 4.184 4.350 0.034 0.000 0.268 183 T C 1.271 175.882 174.700 -0.148 0.000 1.036 183 T CA 1.819 63.868 62.100 -0.084 0.000 1.147 183 T CB -0.053 68.873 68.868 0.096 0.000 0.862 183 T HN 0.629 nan 8.240 nan 0.000 0.446 184 D N 1.263 121.536 120.400 -0.212 0.000 2.351 184 D HA -0.126 4.534 4.640 0.034 0.000 0.216 184 D C 1.551 177.734 176.300 -0.195 0.000 0.968 184 D CA 1.019 54.919 54.000 -0.167 0.000 0.899 184 D CB -0.124 40.580 40.800 -0.161 0.000 0.907 184 D HN 0.388 nan 8.370 nan 0.000 0.514 185 K N -1.333 118.858 120.400 -0.348 0.000 2.424 185 K HA 0.109 4.449 4.320 0.034 0.000 0.198 185 K C 1.094 177.653 176.600 -0.070 0.000 1.190 185 K CA -0.144 55.972 56.287 -0.285 0.000 0.935 185 K CB 0.489 32.705 32.500 -0.474 0.000 1.087 185 K HN 0.090 nan 8.250 nan 0.000 0.524 186 W N 1.636 122.782 121.300 -0.257 0.000 3.127 186 W HA 0.364 5.041 4.660 0.029 0.000 0.344 186 W C 0.754 177.290 176.519 0.027 0.000 1.151 186 W CA 0.293 57.501 57.345 -0.229 0.000 1.765 186 W CB -0.278 28.771 29.460 -0.686 0.000 1.085 186 W HN 0.196 nan 8.180 nan 0.000 0.596 187 G N 1.337 110.275 108.800 0.229 0.000 2.698 187 G HA2 -0.226 3.754 3.960 0.034 0.000 0.225 187 G HA3 -0.226 3.754 3.960 0.034 0.000 0.225 187 G C -0.230 174.914 174.900 0.407 0.000 1.345 187 G CA -0.929 44.323 45.100 0.254 0.000 0.871 187 G HN -0.084 nan 8.290 nan 0.000 0.540 188 E N -0.422 119.939 120.200 0.268 0.000 2.413 188 E HA 0.192 4.562 4.350 0.034 0.000 0.263 188 E C 1.052 177.714 176.600 0.103 0.000 1.015 188 E CA -0.163 56.353 56.400 0.193 0.000 0.916 188 E CB 1.149 30.892 29.700 0.072 0.000 0.947 188 E HN 0.609 nan 8.360 nan 0.000 0.440 189 I N 3.168 123.609 120.570 -0.215 0.000 2.752 189 I HA -0.142 4.049 4.170 0.034 0.000 0.287 189 I C 1.484 177.268 176.117 -0.555 0.000 1.188 189 I CA -0.012 60.704 61.300 -0.973 0.000 1.427 189 I CB 0.581 38.080 38.000 -0.836 0.000 1.365 189 I HN 0.275 nan 8.210 nan 0.000 0.585 190 K N 5.619 125.630 120.400 -0.648 0.000 2.360 190 K HA -0.109 4.231 4.320 0.034 0.000 0.201 190 K C 1.182 177.606 176.600 -0.293 0.000 1.046 190 K CA 1.268 57.348 56.287 -0.346 0.000 0.940 190 K CB -0.356 31.975 32.500 -0.283 0.000 0.748 190 K HN 0.754 nan 8.250 nan 0.000 0.465 191 A N 1.294 123.922 122.820 -0.321 0.000 2.345 191 A HA 0.011 4.351 4.320 0.034 0.000 0.225 191 A C 0.605 178.025 177.584 -0.274 0.000 1.243 191 A CA -0.397 51.464 52.037 -0.292 0.000 0.875 191 A CB -0.471 18.382 19.000 -0.245 0.000 0.929 191 A HN 0.245 nan 8.150 nan 0.000 0.502 192 N N -1.001 117.574 118.700 -0.209 0.000 2.395 192 N HA 0.117 4.877 4.740 0.034 0.000 0.246 192 N C 0.220 175.655 175.510 -0.126 0.000 1.246 192 N CA 0.799 53.793 53.050 -0.093 0.000 0.879 192 N CB 0.148 38.598 38.487 -0.062 0.000 1.098 192 N HN 0.287 nan 8.380 nan 0.000 0.444 193 Y N 0.475 120.748 120.300 -0.046 0.000 2.673 193 Y HA 0.367 4.937 4.550 0.033 0.000 0.278 193 Y C 1.645 177.530 175.900 -0.026 0.000 1.127 193 Y CA 0.310 58.388 58.100 -0.036 0.000 1.261 193 Y CB -0.608 37.835 38.460 -0.030 0.000 1.412 193 Y HN 0.599 nan 8.280 nan 0.000 0.496 194 G N 1.279 110.178 108.800 0.166 0.000 2.690 194 G HA2 0.115 4.096 3.960 0.034 0.000 0.239 194 G HA3 0.115 4.096 3.960 0.034 0.000 0.239 194 G C 0.136 175.067 174.900 0.052 0.000 1.233 194 G CA -0.431 44.718 45.100 0.083 0.000 0.847 194 G HN 0.195 nan 8.290 nan 0.000 0.588 195 R N 0.000 120.522 120.500 0.037 0.000 2.786 195 R HA 0.000 4.360 4.340 0.034 0.000 0.208 195 R CA 0.000 56.116 56.100 0.027 0.000 0.921 195 R CB 0.000 30.312 30.300 0.020 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535