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 1eao_1_A DATA FIRST_RESID 50 DATA SEQUENCE SMVEVLADHP GELVRTDSPN FLSSVLPTHW RSNKTLPIAF KVVALGDVPD DATA SEQUENCE GTLVTVMAGN DENYSAELRN ATAAMKNQVA RFNDLRFVGR SGRGKSFTLT DATA SEQUENCE ITVFTNPPQV ATYHRAIKIT VDGP 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.590 174.600 -0.017 0.000 1.055 50 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 50 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 51 M N 1.242 120.827 119.600 -0.024 0.000 2.117 51 M HA -0.010 4.470 4.480 0.000 0.000 0.262 51 M C 1.522 177.818 176.300 -0.007 0.000 1.065 51 M CA 2.125 57.412 55.300 -0.022 0.000 1.114 51 M CB -0.544 32.037 32.600 -0.031 0.000 1.361 51 M HN 0.645 nan 8.290 nan 0.000 0.408 52 V N 0.928 120.838 119.914 -0.007 0.000 2.287 52 V HA -0.305 3.815 4.120 0.000 0.000 0.248 52 V C 2.087 178.184 176.094 0.005 0.000 1.053 52 V CA 2.351 64.650 62.300 -0.001 0.000 1.027 52 V CB -0.875 30.945 31.823 -0.004 0.000 0.646 52 V HN 0.555 nan 8.190 nan 0.000 0.447 53 E N -0.404 119.798 120.200 0.003 0.000 2.077 53 E HA -0.167 4.183 4.350 0.000 0.000 0.193 53 E C 2.247 178.861 176.600 0.024 0.000 0.989 53 E CA 1.409 57.813 56.400 0.006 0.000 0.800 53 E CB -0.196 29.505 29.700 0.001 0.000 0.746 53 E HN 0.450 nan 8.360 nan 0.000 0.452 54 V N 1.434 121.371 119.914 0.037 0.000 2.358 54 V HA -0.243 3.877 4.120 0.000 0.000 0.246 54 V C 2.274 178.452 176.094 0.140 0.000 1.047 54 V CA 1.410 63.765 62.300 0.091 0.000 1.035 54 V CB -0.368 31.488 31.823 0.055 0.000 0.658 54 V HN 0.260 nan 8.190 nan 0.000 0.452 55 L N 0.125 121.392 121.223 0.073 0.000 2.046 55 L HA -0.137 4.203 4.340 0.000 0.000 0.208 55 L C 2.635 179.545 176.870 0.067 0.000 1.077 55 L CA 1.570 56.452 54.840 0.069 0.000 0.747 55 L CB -0.731 41.345 42.059 0.029 0.000 0.896 55 L HN 0.357 nan 8.230 nan 0.000 0.432 56 A N -0.674 122.167 122.820 0.035 0.000 2.067 56 A HA -0.174 4.146 4.320 0.000 0.000 0.219 56 A C 1.802 179.373 177.584 -0.022 0.000 1.158 56 A CA 1.469 53.511 52.037 0.008 0.000 0.661 56 A CB -0.334 18.665 19.000 -0.002 0.000 0.801 56 A HN 0.336 nan 8.150 nan 0.000 0.452 57 D N -0.593 119.782 120.400 -0.042 0.000 2.234 57 D HA -0.029 4.611 4.640 0.000 0.000 0.205 57 D C 0.247 176.333 176.300 -0.357 0.000 0.962 57 D CA 0.935 54.810 54.000 -0.208 0.000 0.855 57 D CB -0.147 40.486 40.800 -0.277 0.000 0.951 57 D HN 0.658 nan 8.370 nan 0.000 0.500 58 H N -0.056 119.010 119.070 -0.006 0.000 2.535 58 H HA 0.223 4.779 4.556 0.000 0.000 0.232 58 H C -2.319 173.007 175.328 -0.004 0.000 1.405 58 H CA -1.396 54.649 56.048 -0.005 0.000 1.224 58 H CB 0.740 30.497 29.762 -0.007 0.000 1.763 58 H HN 0.092 nan 8.280 nan 0.000 0.529 59 P HA 0.044 nan 4.420 nan 0.000 0.271 59 P C 1.180 178.510 177.300 0.050 0.000 1.216 59 P CA 0.856 63.987 63.100 0.052 0.000 0.771 59 P CB 1.114 32.829 31.700 0.025 0.000 0.864 60 G N 2.656 111.481 108.800 0.040 0.000 2.148 60 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 60 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 60 G C 0.566 175.488 174.900 0.038 0.000 0.981 60 G CA 0.329 45.449 45.100 0.034 0.000 0.670 60 G HN 0.610 nan 8.290 nan 0.000 0.528 61 E N -1.174 119.052 120.200 0.045 0.000 2.474 61 E HA 0.313 4.663 4.350 0.000 0.000 0.215 61 E C 0.788 177.391 176.600 0.004 0.000 0.867 61 E CA -0.134 56.289 56.400 0.038 0.000 1.135 61 E CB 0.646 30.387 29.700 0.067 0.000 1.147 61 E HN 0.465 nan 8.360 nan 0.000 0.534 62 L N 2.183 123.395 121.223 -0.018 0.000 2.334 62 L HA 0.460 4.800 4.340 0.000 0.000 0.276 62 L C -0.184 176.638 176.870 -0.079 0.000 1.014 62 L CA -1.137 53.663 54.840 -0.067 0.000 0.815 62 L CB 1.797 43.797 42.059 -0.099 0.000 1.268 62 L HN -0.149 nan 8.230 nan 0.000 0.428 63 V N -0.117 119.715 119.914 -0.136 0.000 2.960 63 V HA 0.584 4.704 4.120 0.000 0.000 0.315 63 V C -0.023 175.919 176.094 -0.254 0.000 1.087 63 V CA -1.216 60.929 62.300 -0.258 0.000 0.982 63 V CB 1.706 33.198 31.823 -0.553 0.000 1.039 63 V HN 0.694 nan 8.190 nan 0.000 0.437 64 R N 1.521 121.876 120.500 -0.242 0.000 2.640 64 R HA 0.396 4.736 4.340 0.000 0.000 0.270 64 R C 0.690 176.891 176.300 -0.165 0.000 1.024 64 R CA 0.666 56.679 56.100 -0.145 0.000 1.085 64 R CB 0.580 30.834 30.300 -0.077 0.000 0.963 64 R HN 1.079 nan 8.270 nan 0.000 0.426 65 T N -2.372 112.162 114.554 -0.033 0.000 2.893 65 T HA 0.067 4.417 4.350 0.000 0.000 0.279 65 T C 0.876 175.603 174.700 0.044 0.000 0.991 65 T CA -0.631 61.484 62.100 0.026 0.000 0.950 65 T CB 1.030 69.967 68.868 0.114 0.000 1.223 65 T HN 0.658 nan 8.240 nan 0.000 0.585 66 D N -0.521 119.916 120.400 0.062 0.000 2.363 66 D HA 0.039 4.679 4.640 0.000 0.000 0.226 66 D C 0.568 176.907 176.300 0.066 0.000 1.020 66 D CA -0.035 53.997 54.000 0.055 0.000 0.892 66 D CB -0.295 40.534 40.800 0.049 0.000 0.900 66 D HN 0.367 nan 8.370 nan 0.000 0.531 67 S N 0.213 115.974 115.700 0.102 0.000 2.451 67 S HA 0.418 4.888 4.470 0.000 0.000 0.301 67 S C -1.947 172.695 174.600 0.071 0.000 1.116 67 S CA -1.539 56.734 58.200 0.122 0.000 1.093 67 S CB 1.711 65.073 63.200 0.269 0.000 1.017 67 S HN -0.245 nan 8.310 nan 0.000 0.482 68 P HA -0.005 nan 4.420 nan 0.000 0.223 68 P C 0.393 177.632 177.300 -0.102 0.000 1.144 68 P CA 0.868 63.950 63.100 -0.030 0.000 0.783 68 P CB 0.079 31.760 31.700 -0.031 0.000 0.771 69 N N -1.809 116.787 118.700 -0.173 0.000 2.299 69 N HA 0.132 4.872 4.740 0.000 0.000 0.187 69 N C -0.255 174.713 175.510 -0.904 0.000 1.099 69 N CA 0.334 53.074 53.050 -0.517 0.000 0.867 69 N CB 0.137 38.227 38.487 -0.662 0.000 0.974 69 N HN 0.158 nan 8.380 nan 0.000 0.477 70 F N -0.117 119.821 119.950 -0.019 0.000 2.581 70 F HA 0.484 5.011 4.527 0.000 0.000 0.311 70 F C -0.172 175.605 175.800 -0.037 0.000 1.113 70 F CA -0.909 57.077 58.000 -0.024 0.000 0.935 70 F CB 1.780 40.776 39.000 -0.008 0.000 1.232 70 F HN -0.357 nan 8.300 nan 0.000 0.445 71 L N 1.516 122.812 121.223 0.121 0.000 2.298 71 L HA 0.848 5.188 4.340 0.000 0.000 0.268 71 L C -0.216 176.658 176.870 0.006 0.000 1.010 71 L CA -0.836 54.016 54.840 0.022 0.000 0.812 71 L CB 2.259 44.290 42.059 -0.047 0.000 1.331 71 L HN 0.751 nan 8.230 nan 0.000 0.450 72 S N -1.234 114.442 115.700 -0.041 0.000 2.651 72 S HA 0.608 5.078 4.470 0.000 0.000 0.279 72 S C -0.509 174.043 174.600 -0.080 0.000 1.148 72 S CA -0.570 57.577 58.200 -0.088 0.000 0.837 72 S CB 1.610 64.874 63.200 0.108 0.000 1.138 72 S HN 0.690 nan 8.310 nan 0.000 0.478 73 S N 0.342 115.955 115.700 -0.145 0.000 2.626 73 S HA 0.595 5.065 4.470 0.000 0.000 0.257 73 S C -0.059 174.671 174.600 0.218 0.000 1.288 73 S CA -0.631 57.564 58.200 -0.009 0.000 0.980 73 S CB 0.065 63.237 63.200 -0.047 0.000 0.975 73 S HN 0.927 nan 8.310 nan 0.000 0.577 74 V N 1.521 121.552 119.914 0.195 0.000 2.407 74 V HA 0.399 4.519 4.120 0.000 0.000 0.278 74 V C 0.022 176.222 176.094 0.176 0.000 1.037 74 V CA -0.570 61.890 62.300 0.267 0.000 0.900 74 V CB 0.629 32.553 31.823 0.168 0.000 0.983 74 V HN 0.702 nan 8.190 nan 0.000 0.459 75 L N 5.874 127.186 121.223 0.148 0.000 2.358 75 L HA 0.559 4.899 4.340 0.000 0.000 0.268 75 L C -2.108 174.707 176.870 -0.093 0.000 1.032 75 L CA -1.878 52.882 54.840 -0.132 0.000 0.805 75 L CB 1.535 43.304 42.059 -0.484 0.000 1.253 75 L HN 0.448 nan 8.230 nan 0.000 0.452 76 P HA 0.056 nan 4.420 nan 0.000 0.269 76 P C 0.434 177.716 177.300 -0.030 0.000 1.215 76 P CA -0.299 62.725 63.100 -0.127 0.000 0.780 76 P CB 0.542 32.120 31.700 -0.204 0.000 0.898 77 T N -2.404 112.180 114.554 0.051 0.000 2.985 77 T HA -0.074 4.276 4.350 0.000 0.000 0.266 77 T C 0.437 175.194 174.700 0.096 0.000 1.076 77 T CA 0.937 63.070 62.100 0.055 0.000 1.135 77 T CB -0.522 68.380 68.868 0.056 0.000 0.890 77 T HN 0.618 nan 8.240 nan 0.000 0.480 78 H N -1.363 117.728 119.070 0.035 0.000 2.966 78 H HA 0.443 5.000 4.556 0.001 0.000 0.347 78 H C -2.066 173.393 175.328 0.219 0.000 1.048 78 H CA -1.255 54.821 56.048 0.046 0.000 1.295 78 H CB 1.480 31.252 29.762 0.016 0.000 1.744 78 H HN 0.325 nan 8.280 nan 0.000 0.513 79 W N 5.654 126.980 121.300 0.044 0.000 3.083 79 W HA 0.336 4.996 4.660 -0.000 0.000 0.333 79 W C -1.192 175.307 176.519 -0.033 0.000 1.217 79 W CA -0.965 56.333 57.345 -0.078 0.000 1.170 79 W CB 2.341 31.743 29.460 -0.097 0.000 1.437 79 W HN 0.554 nan 8.180 nan 0.000 0.557 80 R N 2.289 122.440 120.500 -0.582 0.000 2.390 80 R HA 0.222 4.563 4.340 0.000 0.000 0.291 80 R C 0.366 176.602 176.300 -0.106 0.000 1.070 80 R CA 0.045 55.926 56.100 -0.365 0.000 1.014 80 R CB 1.095 31.082 30.300 -0.521 0.000 1.007 80 R HN 0.411 nan 8.270 nan 0.000 0.466 81 S N 3.897 119.598 115.700 0.002 0.000 2.546 81 S HA -0.037 4.433 4.470 0.000 0.000 0.290 81 S C 0.558 175.200 174.600 0.070 0.000 1.290 81 S CA 0.157 58.410 58.200 0.089 0.000 1.069 81 S CB 0.634 63.880 63.200 0.077 0.000 0.846 81 S HN 0.998 nan 8.310 nan 0.000 0.495 82 N N 0.401 119.179 118.700 0.129 0.000 2.863 82 N HA -0.213 4.527 4.740 0.000 0.000 0.245 82 N C -0.344 175.233 175.510 0.113 0.000 1.001 82 N CA 1.707 54.820 53.050 0.105 0.000 0.901 82 N CB -1.269 37.252 38.487 0.058 0.000 1.124 82 N HN 0.942 nan 8.380 nan 0.000 0.582 83 K N 0.591 121.073 120.400 0.136 0.000 2.205 83 K HA 0.265 4.586 4.320 0.000 0.000 0.279 83 K C -0.344 176.487 176.600 0.385 0.000 1.027 83 K CA -0.140 56.241 56.287 0.158 0.000 0.932 83 K CB 0.511 32.963 32.500 -0.080 0.000 1.032 83 K HN 0.082 nan 8.250 nan 0.000 0.466 84 T N 4.205 118.935 114.554 0.293 0.000 2.946 84 T HA 0.016 4.366 4.350 0.000 0.000 0.311 84 T C 0.486 175.415 174.700 0.382 0.000 1.063 84 T CA -0.060 62.202 62.100 0.270 0.000 1.139 84 T CB 0.171 69.145 68.868 0.176 0.000 0.994 84 T HN 0.408 nan 8.240 nan 0.000 0.547 85 L N 5.508 126.823 121.223 0.154 0.000 2.439 85 L HA 0.185 4.525 4.340 0.000 0.000 0.269 85 L C -0.609 176.185 176.870 -0.126 0.000 1.179 85 L CA -1.616 53.135 54.840 -0.149 0.000 0.828 85 L CB 0.505 42.472 42.059 -0.154 0.000 1.106 85 L HN 0.550 nan 8.230 nan 0.000 0.467 86 P HA 0.030 nan 4.420 nan 0.000 0.224 86 P C 0.129 177.379 177.300 -0.084 0.000 1.157 86 P CA 1.131 64.143 63.100 -0.146 0.000 0.799 86 P CB 0.515 32.074 31.700 -0.235 0.000 0.809 87 I N -0.007 120.497 120.570 -0.110 0.000 2.439 87 I HA 0.385 4.555 4.170 0.000 0.000 0.285 87 I C 0.014 176.140 176.117 0.015 0.000 1.021 87 I CA -1.414 59.869 61.300 -0.028 0.000 1.091 87 I CB 1.931 39.921 38.000 -0.017 0.000 1.242 87 I HN -0.180 nan 8.210 nan 0.000 0.439 88 A N 6.016 128.867 122.820 0.052 0.000 2.546 88 A HA 0.122 4.442 4.320 0.000 0.000 0.243 88 A C -0.476 177.202 177.584 0.158 0.000 1.063 88 A CA 0.272 52.371 52.037 0.104 0.000 0.757 88 A CB -0.042 19.018 19.000 0.099 0.000 0.991 88 A HN 0.553 nan 8.150 nan 0.000 0.503 89 F N 2.258 122.219 119.950 0.019 0.000 2.484 89 F HA 0.429 4.957 4.527 0.000 0.000 0.360 89 F C 0.465 176.359 175.800 0.156 0.000 1.101 89 F CA 0.289 58.278 58.000 -0.018 0.000 1.251 89 F CB 0.664 39.520 39.000 -0.241 0.000 1.132 89 F HN 0.541 nan 8.300 nan 0.000 0.570 90 K N 4.665 124.739 120.400 -0.543 0.000 2.427 90 K HA 0.620 4.940 4.320 0.000 0.000 0.252 90 K C -1.635 174.594 176.600 -0.617 0.000 0.931 90 K CA -1.027 55.048 56.287 -0.352 0.000 0.793 90 K CB 2.611 34.997 32.500 -0.189 0.000 1.211 90 K HN 0.325 nan 8.250 nan 0.000 0.426 91 V N 2.748 122.498 119.914 -0.273 0.000 2.459 91 V HA 0.365 4.485 4.120 0.000 0.000 0.295 91 V C -0.601 175.476 176.094 -0.028 0.000 1.029 91 V CA -0.866 61.345 62.300 -0.150 0.000 0.874 91 V CB 1.771 33.586 31.823 -0.014 0.000 0.985 91 V HN 0.469 nan 8.190 nan 0.000 0.438 92 V N 4.057 123.981 119.914 0.017 0.000 2.409 92 V HA 0.711 4.831 4.120 0.000 0.000 0.291 92 V C 0.378 176.559 176.094 0.145 0.000 1.020 92 V CA -0.652 61.662 62.300 0.024 0.000 0.848 92 V CB 1.685 33.444 31.823 -0.108 0.000 0.990 92 V HN 0.968 nan 8.190 nan 0.000 0.430 93 A N 4.903 127.806 122.820 0.138 0.000 2.301 93 A HA 0.694 5.014 4.320 0.000 0.000 0.298 93 A C 0.642 178.164 177.584 -0.104 0.000 1.185 93 A CA -0.356 51.697 52.037 0.026 0.000 0.830 93 A CB 0.482 19.556 19.000 0.124 0.000 1.112 93 A HN 0.912 nan 8.150 nan 0.000 0.508 94 L N 2.636 123.715 121.223 -0.241 0.000 2.477 94 L HA 0.192 4.532 4.340 0.000 0.000 0.220 94 L C 1.501 178.277 176.870 -0.157 0.000 1.106 94 L CA 0.548 55.288 54.840 -0.165 0.000 0.851 94 L CB -0.248 41.707 42.059 -0.173 0.000 0.994 94 L HN 0.776 nan 8.230 nan 0.000 0.462 95 G N -1.374 107.297 108.800 -0.215 0.000 2.753 95 G HA2 0.245 4.205 3.960 0.000 0.000 0.285 95 G HA3 0.245 4.205 3.960 0.000 0.000 0.285 95 G C -1.132 173.717 174.900 -0.085 0.000 1.344 95 G CA -0.488 44.522 45.100 -0.150 0.000 1.050 95 G HN -0.146 nan 8.290 nan 0.000 0.532 96 D N 0.245 120.615 120.400 -0.050 0.000 2.336 96 D HA 0.381 5.021 4.640 0.000 0.000 0.249 96 D C -0.467 175.839 176.300 0.010 0.000 1.213 96 D CA 0.364 54.355 54.000 -0.015 0.000 0.870 96 D CB 1.481 42.275 40.800 -0.009 0.000 1.076 96 D HN -0.025 nan 8.370 nan 0.000 0.483 97 V N 5.431 125.363 119.914 0.029 0.000 2.482 97 V HA 0.255 4.375 4.120 0.000 0.000 0.295 97 V C -2.199 173.925 176.094 0.049 0.000 1.026 97 V CA -1.672 60.666 62.300 0.062 0.000 0.856 97 V CB 2.101 33.993 31.823 0.115 0.000 1.001 97 V HN 0.349 nan 8.190 nan 0.000 0.424 98 P HA 0.158 nan 4.420 nan 0.000 0.268 98 P C -0.441 176.878 177.300 0.031 0.000 1.205 98 P CA -0.230 62.889 63.100 0.033 0.000 0.771 98 P CB 0.427 32.146 31.700 0.032 0.000 0.858 99 D N 1.175 121.587 120.400 0.021 0.000 2.506 99 D HA 0.218 4.858 4.640 0.000 0.000 0.234 99 D C 1.676 177.983 176.300 0.012 0.000 1.143 99 D CA 2.056 56.064 54.000 0.014 0.000 0.871 99 D CB -0.080 40.724 40.800 0.007 0.000 1.190 99 D HN 0.677 nan 8.370 nan 0.000 0.459 100 G N 1.497 110.300 108.800 0.004 0.000 2.225 100 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 100 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 100 G C 0.624 175.530 174.900 0.010 0.000 0.988 100 G CA 0.435 45.533 45.100 -0.002 0.000 0.625 100 G HN 0.629 nan 8.290 nan 0.000 0.527 101 T N 2.542 117.115 114.554 0.033 0.000 2.867 101 T HA 0.438 4.788 4.350 0.000 0.000 0.297 101 T C 0.963 175.705 174.700 0.069 0.000 0.989 101 T CA 0.195 62.336 62.100 0.068 0.000 1.159 101 T CB 0.765 69.686 68.868 0.088 0.000 0.928 101 T HN 0.361 nan 8.240 nan 0.000 0.538 102 L N 3.365 124.655 121.223 0.111 0.000 2.418 102 L HA 0.598 4.938 4.340 0.000 0.000 0.265 102 L C -0.157 176.875 176.870 0.269 0.000 1.143 102 L CA -0.832 54.079 54.840 0.119 0.000 0.809 102 L CB 0.979 43.062 42.059 0.039 0.000 1.124 102 L HN 0.318 nan 8.230 nan 0.000 0.456 103 V N 0.795 120.813 119.914 0.175 0.000 2.623 103 V HA 0.428 4.549 4.120 0.000 0.000 0.304 103 V C -0.387 175.893 176.094 0.309 0.000 1.054 103 V CA -0.473 61.948 62.300 0.201 0.000 0.882 103 V CB 2.071 33.962 31.823 0.113 0.000 1.002 103 V HN 0.795 nan 8.190 nan 0.000 0.424 104 T N 3.966 118.739 114.554 0.365 0.000 2.848 104 T HA 0.647 4.997 4.350 0.000 0.000 0.285 104 T C -0.361 174.464 174.700 0.208 0.000 0.995 104 T CA -0.497 61.808 62.100 0.341 0.000 0.970 104 T CB 1.834 70.925 68.868 0.372 0.000 0.976 104 T HN 0.745 nan 8.240 nan 0.000 0.441 105 V N 1.802 121.799 119.914 0.139 0.000 2.732 105 V HA 0.924 5.045 4.120 0.000 0.000 0.310 105 V C -0.472 175.575 176.094 -0.077 0.000 1.053 105 V CA -1.235 61.049 62.300 -0.026 0.000 0.957 105 V CB 1.466 33.166 31.823 -0.204 0.000 1.018 105 V HN 1.023 nan 8.190 nan 0.000 0.452 106 M N 2.477 122.021 119.600 -0.094 0.000 2.484 106 M HA 0.976 5.456 4.480 0.000 0.000 0.289 106 M C -0.912 175.306 176.300 -0.136 0.000 1.206 106 M CA -0.762 54.463 55.300 -0.125 0.000 0.892 106 M CB 2.248 34.801 32.600 -0.078 0.000 1.712 106 M HN 1.040 nan 8.290 nan 0.000 0.462 107 A N 1.219 123.909 122.820 -0.218 0.000 2.355 107 A HA 1.056 5.376 4.320 0.000 0.000 0.317 107 A C -0.315 177.004 177.584 -0.440 0.000 1.094 107 A CA -0.112 51.773 52.037 -0.255 0.000 0.764 107 A CB 1.586 20.432 19.000 -0.257 0.000 1.230 107 A HN 1.371 nan 8.150 nan 0.000 0.448 108 G N 0.800 109.436 108.800 -0.274 0.000 2.495 108 G HA2 0.622 4.582 3.960 0.000 0.000 0.294 108 G HA3 0.622 4.582 3.960 0.000 0.000 0.294 108 G C -1.439 173.562 174.900 0.169 0.000 1.397 108 G CA -0.052 44.939 45.100 -0.182 0.000 0.790 108 G HN 1.512 nan 8.290 nan 0.000 0.486 109 N N -2.125 116.701 118.700 0.211 0.000 3.449 109 N HA 0.313 5.053 4.740 0.000 0.000 0.312 109 N C -0.326 175.268 175.510 0.141 0.000 1.582 109 N CA -0.506 52.663 53.050 0.199 0.000 0.850 109 N CB 0.275 38.906 38.487 0.240 0.000 1.822 109 N HN 0.197 nan 8.380 nan 0.000 0.577 110 D N -0.808 119.656 120.400 0.107 0.000 2.312 110 D HA -0.057 4.583 4.640 0.000 0.000 0.211 110 D C 0.634 176.988 176.300 0.091 0.000 0.964 110 D CA 1.083 55.134 54.000 0.085 0.000 0.877 110 D CB 0.067 40.901 40.800 0.057 0.000 0.924 110 D HN 0.782 nan 8.370 nan 0.000 0.515 111 E N -1.020 119.244 120.200 0.105 0.000 2.526 111 E HA 0.052 4.402 4.350 0.000 0.000 0.208 111 E C 0.155 176.837 176.600 0.136 0.000 0.997 111 E CA -0.330 56.133 56.400 0.104 0.000 0.961 111 E CB 0.298 30.044 29.700 0.076 0.000 1.030 111 E HN -0.137 nan 8.360 nan 0.000 0.483 112 N N 0.608 119.404 118.700 0.160 0.000 2.621 112 N HA 0.016 4.756 4.740 0.000 0.000 0.271 112 N C -0.196 175.344 175.510 0.050 0.000 1.181 112 N CA -0.664 52.461 53.050 0.125 0.000 0.805 112 N CB 0.553 39.134 38.487 0.157 0.000 1.351 112 N HN 0.232 nan 8.380 nan 0.000 0.539 113 Y N 1.531 121.837 120.300 0.011 0.000 2.256 113 Y HA 0.161 4.711 4.550 0.000 0.000 0.288 113 Y C 0.428 176.297 175.900 -0.051 0.000 1.155 113 Y CA 0.543 58.639 58.100 -0.008 0.000 1.203 113 Y CB 0.104 38.562 38.460 -0.002 0.000 0.980 113 Y HN 0.303 nan 8.280 nan 0.000 0.530 114 S N 0.431 115.604 115.700 -0.878 0.000 2.536 114 S HA 0.680 5.150 4.470 0.000 0.000 0.246 114 S C -0.809 173.425 174.600 -0.610 0.000 1.077 114 S CA -0.511 57.273 58.200 -0.693 0.000 1.091 114 S CB 0.016 62.813 63.200 -0.672 0.000 1.148 114 S HN 0.713 nan 8.310 nan 0.000 0.447 115 A N 3.127 125.618 122.820 -0.549 0.000 2.354 115 A HA 0.540 4.860 4.320 0.000 0.000 0.269 115 A C 0.290 177.686 177.584 -0.313 0.000 1.109 115 A CA -0.402 51.360 52.037 -0.458 0.000 0.800 115 A CB 0.277 18.762 19.000 -0.857 0.000 1.045 115 A HN 0.842 nan 8.150 nan 0.000 0.489 116 E N 1.334 121.424 120.200 -0.183 0.000 2.415 116 E HA 0.321 4.671 4.350 0.000 0.000 0.263 116 E C -0.880 175.639 176.600 -0.134 0.000 0.995 116 E CA 0.177 56.497 56.400 -0.132 0.000 0.915 116 E CB 0.238 29.897 29.700 -0.068 0.000 0.951 116 E HN 0.540 nan 8.360 nan 0.000 0.449 117 L N 3.228 124.353 121.223 -0.162 0.000 2.279 117 L HA 0.640 4.981 4.340 0.000 0.000 0.262 117 L C -0.262 176.527 176.870 -0.134 0.000 1.019 117 L CA -1.268 53.445 54.840 -0.212 0.000 0.823 117 L CB 1.803 43.670 42.059 -0.319 0.000 1.358 117 L HN 0.407 nan 8.230 nan 0.000 0.432 118 R N 0.280 120.700 120.500 -0.133 0.000 2.621 118 R HA 0.373 4.713 4.340 0.000 0.000 0.292 118 R C -0.873 175.395 176.300 -0.055 0.000 0.969 118 R CA -0.679 55.380 56.100 -0.067 0.000 0.887 118 R CB 0.882 31.163 30.300 -0.032 0.000 1.180 118 R HN 0.648 nan 8.270 nan 0.000 0.450 119 N N 1.986 120.680 118.700 -0.010 0.000 2.727 119 N HA -0.245 4.495 4.740 0.000 0.000 0.251 119 N C -0.473 175.106 175.510 0.114 0.000 1.040 119 N CA 0.711 53.786 53.050 0.042 0.000 0.712 119 N CB -0.590 37.929 38.487 0.054 0.000 0.912 119 N HN 0.628 nan 8.380 nan 0.000 0.545 120 A N -0.616 122.253 122.820 0.082 0.000 2.415 120 A HA 0.253 4.573 4.320 0.000 0.000 0.248 120 A C 0.563 178.354 177.584 0.344 0.000 1.299 120 A CA 0.477 52.590 52.037 0.126 0.000 0.899 120 A CB 0.503 19.480 19.000 -0.037 0.000 0.997 120 A HN 0.294 nan 8.150 nan 0.000 0.506 121 T N 0.225 114.935 114.554 0.259 0.000 2.876 121 T HA 0.699 5.049 4.350 0.000 0.000 0.289 121 T C -0.417 174.143 174.700 -0.234 0.000 1.014 121 T CA 0.167 62.329 62.100 0.104 0.000 0.986 121 T CB 1.720 70.606 68.868 0.029 0.000 1.021 121 T HN 0.599 nan 8.240 nan 0.000 0.458 122 A N 1.549 124.043 122.820 -0.542 0.000 2.566 122 A HA 0.968 5.289 4.320 0.000 0.000 0.292 122 A C -1.179 176.201 177.584 -0.340 0.000 1.112 122 A CA -0.898 50.745 52.037 -0.657 0.000 0.707 122 A CB 1.390 19.559 19.000 -1.385 0.000 1.302 122 A HN 1.081 nan 8.150 nan 0.000 0.409 123 A N 1.431 124.110 122.820 -0.235 0.000 2.337 123 A HA 0.687 5.007 4.320 0.000 0.000 0.329 123 A C -0.041 177.486 177.584 -0.095 0.000 1.146 123 A CA -0.587 51.378 52.037 -0.120 0.000 0.800 123 A CB 0.568 19.518 19.000 -0.082 0.000 1.220 123 A HN 0.789 nan 8.150 nan 0.000 0.472 124 M N 1.675 121.250 119.600 -0.041 0.000 2.239 124 M HA 0.204 4.684 4.480 0.000 0.000 0.348 124 M C 0.012 176.307 176.300 -0.009 0.000 1.239 124 M CA 0.695 55.988 55.300 -0.012 0.000 1.114 124 M CB 0.267 32.884 32.600 0.029 0.000 1.641 124 M HN 0.736 nan 8.290 nan 0.000 0.453 125 K N 3.470 123.868 120.400 -0.004 0.000 2.565 125 K HA 0.258 4.578 4.320 0.000 0.000 0.249 125 K C -0.560 176.049 176.600 0.015 0.000 0.958 125 K CA -0.401 55.887 56.287 0.002 0.000 0.806 125 K CB 0.863 33.359 32.500 -0.006 0.000 1.194 125 K HN 0.665 nan 8.250 nan 0.000 0.434 126 N N 4.847 123.558 118.700 0.017 0.000 2.714 126 N HA -0.204 4.536 4.740 0.000 0.000 0.252 126 N C -0.801 174.731 175.510 0.036 0.000 1.014 126 N CA 1.474 54.538 53.050 0.024 0.000 0.735 126 N CB -0.652 37.848 38.487 0.022 0.000 0.924 126 N HN 0.873 nan 8.380 nan 0.000 0.540 127 Q N -5.037 114.785 119.800 0.036 0.000 2.374 127 Q HA -0.200 4.140 4.340 0.000 0.000 0.218 127 Q C -0.517 175.513 176.000 0.051 0.000 0.691 127 Q CA 1.250 57.081 55.803 0.047 0.000 1.340 127 Q CB -1.925 26.836 28.738 0.039 0.000 1.498 127 Q HN 0.448 nan 8.270 nan 0.000 0.739 128 V N 0.077 120.014 119.914 0.038 0.000 2.531 128 V HA 0.799 4.919 4.120 0.000 0.000 0.301 128 V C -0.084 176.006 176.094 -0.007 0.000 1.034 128 V CA -0.316 61.994 62.300 0.017 0.000 0.865 128 V CB 2.018 33.861 31.823 0.034 0.000 0.995 128 V HN 0.241 nan 8.190 nan 0.000 0.424 129 A N 4.964 127.769 122.820 -0.026 0.000 2.277 129 A HA 0.700 5.020 4.320 0.000 0.000 0.318 129 A C -0.068 177.458 177.584 -0.096 0.000 1.339 129 A CA -0.576 51.404 52.037 -0.096 0.000 0.875 129 A CB 0.396 19.327 19.000 -0.115 0.000 1.158 129 A HN 0.827 nan 8.150 nan 0.000 0.514 130 R N 2.905 123.345 120.500 -0.100 0.000 2.229 130 R HA 0.486 4.826 4.340 0.000 0.000 0.328 130 R C -1.585 174.676 176.300 -0.064 0.000 1.009 130 R CA -0.418 55.678 56.100 -0.006 0.000 0.864 130 R CB 0.370 30.676 30.300 0.010 0.000 1.085 130 R HN 0.515 nan 8.270 nan 0.000 0.453 131 F N 3.891 123.854 119.950 0.021 0.000 2.421 131 F HA 0.115 4.643 4.527 0.000 0.000 0.358 131 F C 1.509 177.332 175.800 0.038 0.000 1.115 131 F CA -0.344 57.685 58.000 0.048 0.000 1.160 131 F CB 1.055 40.123 39.000 0.115 0.000 1.123 131 F HN 0.648 nan 8.300 nan 0.000 0.508 132 N N 1.477 120.250 118.700 0.122 0.000 2.244 132 N HA -0.164 4.577 4.740 0.000 0.000 0.183 132 N C 0.182 175.754 175.510 0.102 0.000 1.016 132 N CA 1.343 54.446 53.050 0.088 0.000 0.866 132 N CB 0.127 38.639 38.487 0.042 0.000 0.980 132 N HN 0.603 nan 8.380 nan 0.000 0.430 133 D N -0.744 119.728 120.400 0.119 0.000 3.453 133 D HA 0.066 4.706 4.640 0.000 0.000 0.312 133 D C -1.474 174.872 176.300 0.076 0.000 1.349 133 D CA -0.485 53.570 54.000 0.090 0.000 0.739 133 D CB -0.472 40.366 40.800 0.065 0.000 1.312 133 D HN 0.109 nan 8.370 nan 0.000 0.628 134 L N 1.483 122.758 121.223 0.086 0.000 2.499 134 L HA 0.382 4.722 4.340 0.000 0.000 0.273 134 L C -0.324 176.494 176.870 -0.087 0.000 1.195 134 L CA 0.828 55.640 54.840 -0.046 0.000 0.882 134 L CB 0.139 42.093 42.059 -0.174 0.000 1.133 134 L HN 0.133 nan 8.230 nan 0.000 0.483 135 R N 4.541 124.956 120.500 -0.140 0.000 2.744 135 R HA 0.438 4.778 4.340 0.000 0.000 0.279 135 R C -1.425 174.760 176.300 -0.192 0.000 0.977 135 R CA -0.688 55.388 56.100 -0.040 0.000 0.906 135 R CB 1.496 31.831 30.300 0.058 0.000 1.197 135 R HN 0.422 nan 8.270 nan 0.000 0.463 136 F N 1.510 121.485 119.950 0.043 0.000 2.371 136 F HA 0.190 4.717 4.527 -0.000 0.000 0.363 136 F C 1.166 177.009 175.800 0.072 0.000 1.122 136 F CA -0.412 57.615 58.000 0.045 0.000 1.129 136 F CB 1.253 40.311 39.000 0.096 0.000 1.173 136 F HN 0.249 nan 8.300 nan 0.000 0.489 137 V N 2.318 122.314 119.914 0.137 0.000 2.490 137 V HA 0.151 4.271 4.120 0.000 0.000 0.238 137 V C 1.593 177.762 176.094 0.125 0.000 1.056 137 V CA 0.734 63.096 62.300 0.103 0.000 1.075 137 V CB -0.747 31.094 31.823 0.031 0.000 0.746 137 V HN 0.788 nan 8.190 nan 0.000 0.479 138 G N 0.840 109.705 108.800 0.108 0.000 2.432 138 G HA2 0.306 4.267 3.960 0.000 0.000 0.239 138 G HA3 0.306 4.267 3.960 0.000 0.000 0.239 138 G C -0.242 174.848 174.900 0.316 0.000 1.291 138 G CA -0.129 45.057 45.100 0.144 0.000 0.863 138 G HN 0.376 nan 8.290 nan 0.000 0.560 139 R N 0.487 121.144 120.500 0.262 0.000 2.407 139 R HA 0.350 4.690 4.340 0.000 0.000 0.303 139 R C 1.428 177.806 176.300 0.131 0.000 0.981 139 R CA -0.051 56.164 56.100 0.191 0.000 0.905 139 R CB 1.613 31.962 30.300 0.081 0.000 1.099 139 R HN 0.610 nan 8.270 nan 0.000 0.459 140 S N 1.016 116.542 115.700 -0.291 0.000 2.470 140 S HA 0.176 4.646 4.470 0.000 0.000 0.225 140 S C 1.028 175.455 174.600 -0.288 0.000 1.006 140 S CA 0.160 57.974 58.200 -0.643 0.000 0.934 140 S CB -0.102 62.331 63.200 -1.280 0.000 0.778 140 S HN 0.974 nan 8.310 nan 0.000 0.517 141 G N 1.647 110.335 108.800 -0.186 0.000 2.796 141 G HA2 -0.207 3.753 3.960 0.000 0.000 0.571 141 G HA3 -0.207 3.753 3.960 0.000 0.000 0.571 141 G C 0.130 174.924 174.900 -0.177 0.000 1.370 141 G CA -0.260 44.763 45.100 -0.129 0.000 0.856 141 G HN 0.329 nan 8.290 nan 0.000 0.538 142 R N 0.312 120.733 120.500 -0.131 0.000 2.240 142 R HA 0.133 4.474 4.340 0.000 0.000 0.203 142 R C 2.553 178.760 176.300 -0.155 0.000 1.011 142 R CA 1.117 57.126 56.100 -0.152 0.000 1.007 142 R CB 0.030 30.279 30.300 -0.085 0.000 0.911 142 R HN 0.715 nan 8.270 nan 0.000 0.468 143 G N 0.243 108.965 108.800 -0.131 0.000 2.921 143 G HA2 0.067 4.027 3.960 0.000 0.000 0.213 143 G HA3 0.067 4.027 3.960 0.000 0.000 0.213 143 G C 0.333 175.159 174.900 -0.122 0.000 1.143 143 G CA -0.040 44.995 45.100 -0.108 0.000 0.764 143 G HN 0.023 nan 8.290 nan 0.000 0.542 144 K N -0.313 119.987 120.400 -0.167 0.000 2.433 144 K HA 0.690 5.010 4.320 0.000 0.000 0.252 144 K C -1.155 175.272 176.600 -0.288 0.000 1.015 144 K CA -0.534 55.645 56.287 -0.179 0.000 0.860 144 K CB 2.260 34.672 32.500 -0.146 0.000 1.359 144 K HN 0.041 nan 8.250 nan 0.000 0.452 145 S N -0.029 115.510 115.700 -0.269 0.000 2.704 145 S HA 0.620 5.090 4.470 0.000 0.000 0.296 145 S C -1.182 173.268 174.600 -0.250 0.000 1.138 145 S CA -0.753 57.247 58.200 -0.333 0.000 0.875 145 S CB 0.897 63.988 63.200 -0.182 0.000 1.151 145 S HN 0.393 nan 8.310 nan 0.000 0.500 146 F N 0.880 120.807 119.950 -0.037 0.000 2.492 146 F HA 0.432 4.959 4.527 -0.000 0.000 0.327 146 F C 0.703 176.508 175.800 0.008 0.000 1.079 146 F CA -0.852 57.143 58.000 -0.008 0.000 0.967 146 F CB 1.738 40.744 39.000 0.009 0.000 1.169 146 F HN 0.293 nan 8.300 nan 0.000 0.472 147 T N 3.546 118.245 114.554 0.242 0.000 2.817 147 T HA 0.322 4.672 4.350 0.000 0.000 0.293 147 T C -0.792 173.992 174.700 0.139 0.000 0.964 147 T CA -0.330 61.866 62.100 0.160 0.000 1.085 147 T CB 0.998 69.934 68.868 0.113 0.000 0.921 147 T HN 0.253 nan 8.240 nan 0.000 0.502 148 L N 4.269 125.581 121.223 0.149 0.000 2.262 148 L HA 0.425 4.765 4.340 0.000 0.000 0.288 148 L C 0.078 177.003 176.870 0.092 0.000 1.035 148 L CA 0.020 54.914 54.840 0.091 0.000 0.820 148 L CB 0.955 43.038 42.059 0.041 0.000 1.204 148 L HN 0.576 nan 8.230 nan 0.000 0.424 149 T N 6.228 120.804 114.554 0.036 0.000 2.845 149 T HA 0.561 4.911 4.350 0.000 0.000 0.288 149 T C -0.035 174.669 174.700 0.007 0.000 0.980 149 T CA -0.022 62.095 62.100 0.028 0.000 1.071 149 T CB 0.656 69.530 68.868 0.010 0.000 0.941 149 T HN 0.377 nan 8.240 nan 0.000 0.487 150 I N 2.736 123.306 120.570 0.000 0.000 2.362 150 I HA 0.306 4.476 4.170 0.000 0.000 0.289 150 I C 0.213 176.243 176.117 -0.144 0.000 0.994 150 I CA -0.547 60.734 61.300 -0.031 0.000 1.158 150 I CB 1.723 39.718 38.000 -0.008 0.000 1.315 150 I HN 0.498 nan 8.210 nan 0.000 0.451 151 T N 5.762 120.212 114.554 -0.172 0.000 2.770 151 T HA 0.470 4.821 4.350 0.000 0.000 0.283 151 T C -0.254 174.117 174.700 -0.549 0.000 0.988 151 T CA -0.477 61.383 62.100 -0.400 0.000 0.957 151 T CB 1.562 70.147 68.868 -0.471 0.000 0.930 151 T HN 0.163 nan 8.240 nan 0.000 0.443 152 V N 4.285 123.842 119.914 -0.594 0.000 2.384 152 V HA 0.368 4.488 4.120 0.000 0.000 0.287 152 V C -0.401 175.453 176.094 -0.399 0.000 1.020 152 V CA -0.755 61.296 62.300 -0.416 0.000 0.850 152 V CB 0.813 32.387 31.823 -0.415 0.000 0.987 152 V HN 0.892 nan 8.190 nan 0.000 0.436 153 F N 3.289 123.235 119.950 -0.007 0.000 2.871 153 F HA 0.177 4.704 4.527 0.000 0.000 0.317 153 F C 1.691 177.507 175.800 0.026 0.000 1.193 153 F CA -0.468 57.538 58.000 0.010 0.000 1.311 153 F CB -0.289 38.712 39.000 0.002 0.000 1.380 153 F HN 0.604 nan 8.300 nan 0.000 0.557 154 T N -2.529 112.096 114.554 0.118 0.000 2.640 154 T HA -0.017 4.333 4.350 0.000 0.000 0.316 154 T C 0.208 174.970 174.700 0.104 0.000 1.036 154 T CA -0.684 61.482 62.100 0.109 0.000 1.009 154 T CB 0.653 69.584 68.868 0.104 0.000 1.017 154 T HN 0.233 nan 8.240 nan 0.000 0.530 155 N N 2.271 121.020 118.700 0.081 0.000 2.558 155 N HA 0.410 5.151 4.740 0.000 0.000 0.242 155 N C -2.205 173.337 175.510 0.053 0.000 0.979 155 N CA -1.675 51.416 53.050 0.069 0.000 0.931 155 N CB 0.227 38.749 38.487 0.058 0.000 1.122 155 N HN 0.598 nan 8.380 nan 0.000 0.508 156 P HA 0.552 nan 4.420 nan 0.000 0.279 156 P C -2.870 174.458 177.300 0.047 0.000 1.276 156 P CA -1.440 61.693 63.100 0.055 0.000 0.801 156 P CB 0.124 31.850 31.700 0.042 0.000 1.127 157 P HA 0.192 nan 4.420 nan 0.000 0.269 157 P C -0.641 176.617 177.300 -0.069 0.000 1.215 157 P CA 0.169 63.229 63.100 -0.067 0.000 0.780 157 P CB 0.367 31.983 31.700 -0.140 0.000 0.898 158 Q N 0.264 119.998 119.800 -0.111 0.000 2.365 158 Q HA 0.557 4.897 4.340 0.000 0.000 0.269 158 Q C -1.185 174.725 176.000 -0.149 0.000 1.061 158 Q CA -1.020 54.760 55.803 -0.039 0.000 0.816 158 Q CB 2.142 30.965 28.738 0.141 0.000 1.325 158 Q HN 0.136 nan 8.270 nan 0.000 0.446 159 V N 1.222 121.087 119.914 -0.082 0.000 2.513 159 V HA 0.856 4.976 4.120 0.000 0.000 0.299 159 V C -0.484 175.587 176.094 -0.040 0.000 1.035 159 V CA -0.500 61.741 62.300 -0.098 0.000 0.889 159 V CB 1.356 33.145 31.823 -0.058 0.000 0.988 159 V HN 0.879 nan 8.190 nan 0.000 0.440 160 A N 2.880 125.662 122.820 -0.064 0.000 2.479 160 A HA 0.926 5.246 4.320 0.000 0.000 0.296 160 A C -0.427 177.179 177.584 0.036 0.000 1.121 160 A CA -0.630 51.416 52.037 0.015 0.000 0.743 160 A CB 2.279 21.287 19.000 0.013 0.000 1.323 160 A HN 0.734 nan 8.150 nan 0.000 0.415 161 T N -0.478 114.123 114.554 0.078 0.000 2.861 161 T HA 0.512 4.862 4.350 0.000 0.000 0.287 161 T C -0.973 173.823 174.700 0.159 0.000 1.003 161 T CA -0.285 61.880 62.100 0.109 0.000 0.977 161 T CB 0.464 69.382 68.868 0.084 0.000 0.996 161 T HN 0.709 nan 8.240 nan 0.000 0.448 162 Y N 4.301 124.665 120.300 0.107 0.000 2.578 162 Y HA 0.135 4.685 4.550 -0.000 0.000 0.339 162 Y C 1.758 177.775 175.900 0.196 0.000 1.231 162 Y CA 0.585 58.785 58.100 0.166 0.000 1.461 162 Y CB 0.558 39.105 38.460 0.144 0.000 1.323 162 Y HN 0.932 nan 8.280 nan 0.000 0.590 163 H N 2.372 120.957 119.070 -0.808 0.000 2.555 163 H HA 0.344 4.900 4.556 0.000 0.000 0.269 163 H C -0.173 174.957 175.328 -0.329 0.000 0.988 163 H CA -0.100 55.679 56.048 -0.449 0.000 1.178 163 H CB 0.286 29.827 29.762 -0.368 0.000 1.373 163 H HN 0.287 nan 8.280 nan 0.000 0.588 164 R N 0.624 120.863 120.500 -0.434 0.000 2.774 164 R HA 0.561 4.901 4.340 0.000 0.000 0.272 164 R C -0.771 175.575 176.300 0.077 0.000 1.000 164 R CA -0.501 55.466 56.100 -0.221 0.000 0.906 164 R CB 1.763 31.893 30.300 -0.283 0.000 1.227 164 R HN 0.260 nan 8.270 nan 0.000 0.468 165 A N 1.785 124.621 122.820 0.027 0.000 2.366 165 A HA 0.515 4.835 4.320 0.000 0.000 0.249 165 A C -0.130 177.472 177.584 0.031 0.000 1.084 165 A CA -0.233 51.834 52.037 0.050 0.000 0.794 165 A CB 0.364 19.363 19.000 -0.003 0.000 1.034 165 A HN 0.673 nan 8.150 nan 0.000 0.491 166 I N 0.504 121.069 120.570 -0.010 0.000 2.466 166 I HA 0.415 4.585 4.170 0.000 0.000 0.289 166 I C -0.289 175.725 176.117 -0.171 0.000 1.026 166 I CA -0.612 60.619 61.300 -0.115 0.000 1.078 166 I CB 1.373 39.194 38.000 -0.300 0.000 1.249 166 I HN 0.727 nan 8.210 nan 0.000 0.429 167 K N 8.191 128.482 120.400 -0.183 0.000 2.201 167 K HA 0.524 4.844 4.320 0.000 0.000 0.278 167 K C -1.355 175.167 176.600 -0.131 0.000 1.027 167 K CA -0.573 55.544 56.287 -0.284 0.000 0.909 167 K CB 0.941 33.177 32.500 -0.441 0.000 1.062 167 K HN 0.502 nan 8.250 nan 0.000 0.465 168 I N 4.575 125.046 120.570 -0.165 0.000 2.439 168 I HA 0.203 4.373 4.170 0.000 0.000 0.285 168 I C 0.027 176.154 176.117 0.017 0.000 1.021 168 I CA -0.474 60.843 61.300 0.029 0.000 1.091 168 I CB 1.051 39.139 38.000 0.147 0.000 1.242 168 I HN 0.798 nan 8.210 nan 0.000 0.439 169 T N 1.491 116.108 114.554 0.105 0.000 2.887 169 T HA 0.417 4.767 4.350 0.000 0.000 0.292 169 T C 0.795 175.516 174.700 0.035 0.000 1.087 169 T CA -0.579 61.564 62.100 0.072 0.000 1.009 169 T CB 2.425 71.381 68.868 0.147 0.000 1.203 169 T HN 0.162 nan 8.240 nan 0.000 0.518 170 V N 0.370 120.292 119.914 0.013 0.000 2.490 170 V HA -0.066 4.054 4.120 0.000 0.000 0.250 170 V C 1.311 177.376 176.094 -0.049 0.000 1.061 170 V CA 2.191 64.485 62.300 -0.011 0.000 1.064 170 V CB -0.694 31.125 31.823 -0.007 0.000 0.670 170 V HN 0.899 nan 8.190 nan 0.000 0.461 171 D N -0.712 119.655 120.400 -0.055 0.000 2.392 171 D HA 0.292 4.932 4.640 0.000 0.000 0.206 171 D C 1.137 177.316 176.300 -0.200 0.000 1.046 171 D CA 1.066 55.002 54.000 -0.106 0.000 0.865 171 D CB 0.553 41.306 40.800 -0.078 0.000 0.969 171 D HN 0.611 nan 8.370 nan 0.000 0.509 172 G N 1.844 110.518 108.800 -0.210 0.000 2.750 172 G HA2 -0.209 3.751 3.960 0.000 0.000 0.228 172 G HA3 -0.209 3.751 3.960 0.000 0.000 0.228 172 G C -2.347 172.152 174.900 -0.669 0.000 1.367 172 G CA -0.479 44.326 45.100 -0.492 0.000 0.871 172 G HN 0.077 nan 8.290 nan 0.000 0.560 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 62.789 63.100 -0.519 0.000 0.800 173 P CB 0.000 31.488 31.700 -0.353 0.000 0.726