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 3lte_1_M DATA FIRST_RESID 67 DATA SEQUENCE SKRILVVDDD QAMAAAIERV LKRDHWQVEI AHNGFDAGIK LSTFEPAIMT DATA SEQUENCE LDLSMPKLDG LDVIRSLRQN KVANQPKILV VSGLDKAKLQ QAVTEGADDY DATA SEQUENCE LEKPFDNDAL LDRIHDLV 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 67 S HA 0.000 nan 4.470 nan 0.000 0.327 67 S C 0.000 174.584 174.600 -0.027 0.000 1.055 67 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 67 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 68 K N 1.861 122.219 120.400 -0.069 0.000 2.997 68 K HA 0.317 4.637 4.320 -0.000 0.000 0.249 68 K C -0.309 176.425 176.600 0.223 0.000 1.284 68 K CA -0.088 56.132 56.287 -0.111 0.000 1.245 68 K CB 0.224 32.459 32.500 -0.442 0.000 1.670 68 K HN 0.453 nan 8.250 nan 0.000 0.385 69 R N 0.671 121.305 120.500 0.224 0.000 2.445 69 R HA 0.504 4.844 4.340 -0.000 0.000 0.308 69 R C -0.519 175.867 176.300 0.143 0.000 0.961 69 R CA -0.430 55.721 56.100 0.086 0.000 0.862 69 R CB 1.816 31.811 30.300 -0.508 0.000 1.144 69 R HN 0.244 nan 8.270 nan 0.000 0.447 70 I N 3.082 123.798 120.570 0.244 0.000 2.533 70 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 70 I C -1.642 174.633 176.117 0.262 0.000 1.056 70 I CA -1.291 60.072 61.300 0.106 0.000 1.057 70 I CB 1.485 39.391 38.000 -0.156 0.000 1.240 70 I HN 0.465 nan 8.210 nan 0.000 0.423 71 L N 8.928 130.249 121.223 0.164 0.000 2.272 71 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 71 L C -1.142 175.742 176.870 0.023 0.000 1.032 71 L CA -0.284 54.645 54.840 0.149 0.000 0.810 71 L CB 1.471 43.623 42.059 0.156 0.000 1.205 71 L HN 0.373 nan 8.230 nan 0.000 0.422 72 V N 6.248 126.157 119.914 -0.008 0.000 2.383 72 V HA 0.443 4.563 4.120 -0.000 0.000 0.275 72 V C -0.230 175.841 176.094 -0.038 0.000 1.036 72 V CA -0.609 61.673 62.300 -0.030 0.000 0.889 72 V CB 1.512 33.318 31.823 -0.028 0.000 0.985 72 V HN 0.518 nan 8.190 nan 0.000 0.459 73 V N 4.364 124.265 119.914 -0.021 0.000 2.378 73 V HA 0.650 4.770 4.120 -0.000 0.000 0.288 73 V C -0.668 175.438 176.094 0.020 0.000 1.016 73 V CA -0.255 62.038 62.300 -0.012 0.000 0.840 73 V CB 1.564 33.383 31.823 -0.007 0.000 0.994 73 V HN 0.944 nan 8.190 nan 0.000 0.431 74 D N 2.624 123.053 120.400 0.049 0.000 2.812 74 D HA 0.133 4.773 4.640 -0.000 0.000 0.210 74 D C 0.379 176.777 176.300 0.164 0.000 1.260 74 D CA -0.328 53.726 54.000 0.089 0.000 0.817 74 D CB 2.159 43.012 40.800 0.088 0.000 1.694 74 D HN 0.620 nan 8.370 nan 0.000 0.530 75 D N 1.305 121.779 120.400 0.123 0.000 2.224 75 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 75 D C 0.277 176.609 176.300 0.055 0.000 0.965 75 D CA 0.258 54.325 54.000 0.111 0.000 0.852 75 D CB 0.177 41.011 40.800 0.058 0.000 0.947 75 D HN 0.277 nan 8.370 nan 0.000 0.494 76 D N 1.255 121.691 120.400 0.059 0.000 2.348 76 D HA -0.017 4.623 4.640 -0.000 0.000 0.259 76 D C 1.095 177.423 176.300 0.047 0.000 1.296 76 D CA 0.050 54.067 54.000 0.028 0.000 0.931 76 D CB 1.026 41.846 40.800 0.033 0.000 1.067 76 D HN 0.205 nan 8.370 nan 0.000 0.503 77 Q N 2.487 122.274 119.800 -0.022 0.000 2.079 77 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 77 Q C 1.916 177.940 176.000 0.040 0.000 0.974 77 Q CA 1.410 57.212 55.803 -0.002 0.000 0.840 77 Q CB 0.032 28.678 28.738 -0.153 0.000 0.898 77 Q HN 0.599 nan 8.270 nan 0.000 0.430 78 A N 0.862 123.687 122.820 0.008 0.000 1.902 78 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 78 A C 2.049 179.645 177.584 0.019 0.000 1.181 78 A CA 1.554 53.597 52.037 0.009 0.000 0.623 78 A CB -0.410 18.587 19.000 -0.005 0.000 0.818 78 A HN 0.311 nan 8.150 nan 0.000 0.443 79 M N 0.118 119.733 119.600 0.025 0.000 2.132 79 M HA 0.056 4.536 4.480 -0.000 0.000 0.263 79 M C 2.133 178.464 176.300 0.052 0.000 1.065 79 M CA 1.572 56.891 55.300 0.031 0.000 1.122 79 M CB -0.635 31.986 32.600 0.036 0.000 1.365 79 M HN 0.361 nan 8.290 nan 0.000 0.411 80 A N -0.289 122.575 122.820 0.072 0.000 1.902 80 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 80 A C 2.358 179.975 177.584 0.055 0.000 1.181 80 A CA 1.984 54.066 52.037 0.075 0.000 0.623 80 A CB -1.406 17.667 19.000 0.122 0.000 0.818 80 A HN 0.615 nan 8.150 nan 0.000 0.443 81 A N -0.235 122.619 122.820 0.058 0.000 1.933 81 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 81 A C 2.468 180.069 177.584 0.028 0.000 1.175 81 A CA 2.018 54.079 52.037 0.040 0.000 0.628 81 A CB -0.894 18.128 19.000 0.037 0.000 0.814 81 A HN 1.020 nan 8.150 nan 0.000 0.444 82 A N -0.288 122.547 122.820 0.025 0.000 1.929 82 A HA 0.016 4.335 4.320 -0.000 0.000 0.216 82 A C 2.098 179.699 177.584 0.028 0.000 1.176 82 A CA 1.330 53.378 52.037 0.018 0.000 0.628 82 A CB -0.511 18.491 19.000 0.004 0.000 0.816 82 A HN 0.475 nan 8.150 nan 0.000 0.444 83 I N -0.584 120.010 120.570 0.041 0.000 2.202 83 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 83 I C 2.555 178.690 176.117 0.030 0.000 1.091 83 I CA 1.699 63.031 61.300 0.052 0.000 1.368 83 I CB -0.269 37.770 38.000 0.066 0.000 1.058 83 I HN 0.531 nan 8.210 nan 0.000 0.410 84 E N 1.240 121.455 120.200 0.025 0.000 2.070 84 E HA -0.313 4.037 4.350 -0.000 0.000 0.197 84 E C 2.393 179.013 176.600 0.033 0.000 1.004 84 E CA 1.500 57.915 56.400 0.024 0.000 0.805 84 E CB -0.054 29.656 29.700 0.017 0.000 0.744 84 E HN 0.289 nan 8.360 nan 0.000 0.451 85 R N -0.087 120.430 120.500 0.027 0.000 2.096 85 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 85 R C 2.354 178.670 176.300 0.027 0.000 1.127 85 R CA 1.354 57.468 56.100 0.024 0.000 0.968 85 R CB -0.055 30.255 30.300 0.017 0.000 0.861 85 R HN 0.123 nan 8.270 nan 0.000 0.440 86 V N 1.133 121.067 119.914 0.033 0.000 2.343 86 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 86 V C 2.228 178.358 176.094 0.061 0.000 1.051 86 V CA 1.557 63.882 62.300 0.041 0.000 1.036 86 V CB -0.336 31.514 31.823 0.046 0.000 0.654 86 V HN 0.337 nan 8.190 nan 0.000 0.451 87 L N -0.699 120.560 121.223 0.060 0.000 2.156 87 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 87 L C 2.556 179.552 176.870 0.209 0.000 1.095 87 L CA 1.299 56.207 54.840 0.113 0.000 0.770 87 L CB -0.540 41.531 42.059 0.021 0.000 0.914 87 L HN 0.247 nan 8.230 nan 0.000 0.439 88 K N -0.220 120.247 120.400 0.111 0.000 2.217 88 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 88 K C 2.198 178.766 176.600 -0.053 0.000 1.051 88 K CA 0.593 56.920 56.287 0.068 0.000 0.952 88 K CB 0.043 32.570 32.500 0.045 0.000 0.736 88 K HN 0.253 nan 8.250 nan 0.000 0.453 89 R N 0.872 121.335 120.500 -0.061 0.000 2.092 89 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 89 R C 1.102 177.219 176.300 -0.305 0.000 1.119 89 R CA 1.098 57.098 56.100 -0.167 0.000 0.970 89 R CB -0.397 29.869 30.300 -0.057 0.000 0.864 89 R HN 0.186 nan 8.270 nan 0.000 0.440 90 D N -0.279 120.098 120.400 -0.040 0.000 2.325 90 D HA -0.013 4.627 4.640 -0.000 0.000 0.234 90 D C -0.597 175.809 176.300 0.177 0.000 1.122 90 D CA 0.022 54.110 54.000 0.147 0.000 0.850 90 D CB -0.247 40.777 40.800 0.373 0.000 0.921 90 D HN 0.265 nan 8.370 nan 0.000 0.513 91 H N -3.243 115.882 119.070 0.092 0.000 2.839 91 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 91 H C -0.734 174.526 175.328 -0.112 0.000 1.224 91 H CA 0.563 56.601 56.048 -0.017 0.000 1.144 91 H CB -2.303 27.409 29.762 -0.083 0.000 1.372 91 H HN 0.286 nan 8.280 nan 0.000 0.408 92 W N 0.739 122.099 121.300 0.100 0.000 2.375 92 W HA 0.417 5.077 4.660 -0.000 0.000 0.336 92 W C 0.668 177.244 176.519 0.095 0.000 1.160 92 W CA -0.556 56.839 57.345 0.085 0.000 1.266 92 W CB 0.797 30.288 29.460 0.053 0.000 1.195 92 W HN 0.224 nan 8.180 nan 0.000 0.599 93 Q N 1.811 121.837 119.800 0.376 0.000 2.296 93 Q HA 0.481 4.821 4.340 -0.000 0.000 0.257 93 Q C -1.235 175.046 176.000 0.469 0.000 0.942 93 Q CA -0.262 55.752 55.803 0.352 0.000 0.939 93 Q CB 0.883 29.818 28.738 0.328 0.000 1.198 93 Q HN 0.373 nan 8.270 nan 0.000 0.429 94 V N 3.993 124.085 119.914 0.296 0.000 2.540 94 V HA 0.468 4.588 4.120 -0.000 0.000 0.302 94 V C -0.532 175.496 176.094 -0.110 0.000 1.035 94 V CA -0.770 61.634 62.300 0.174 0.000 0.873 94 V CB 1.820 33.699 31.823 0.093 0.000 0.992 94 V HN 0.829 nan 8.190 nan 0.000 0.428 95 E N 3.547 123.583 120.200 -0.273 0.000 2.256 95 E HA 0.653 5.003 4.350 -0.000 0.000 0.267 95 E C -1.377 175.091 176.600 -0.220 0.000 0.892 95 E CA -0.808 55.319 56.400 -0.454 0.000 0.775 95 E CB 3.132 32.242 29.700 -0.984 0.000 1.207 95 E HN 0.528 nan 8.360 nan 0.000 0.420 96 I N 1.588 122.023 120.570 -0.226 0.000 2.404 96 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 96 I C -0.517 175.412 176.117 -0.313 0.000 0.992 96 I CA -0.613 60.547 61.300 -0.233 0.000 1.149 96 I CB 1.766 39.621 38.000 -0.242 0.000 1.315 96 I HN 0.450 nan 8.210 nan 0.000 0.446 97 A N 4.886 127.544 122.820 -0.270 0.000 2.330 97 A HA 0.502 4.822 4.320 -0.000 0.000 0.313 97 A C 0.023 177.467 177.584 -0.234 0.000 1.124 97 A CA -0.550 51.344 52.037 -0.238 0.000 0.774 97 A CB 0.411 19.351 19.000 -0.100 0.000 1.198 97 A HN 0.811 nan 8.150 nan 0.000 0.465 98 H N 1.326 120.405 119.070 0.016 0.000 2.553 98 H HA 0.060 4.616 4.556 -0.000 0.000 0.265 98 H C -0.030 175.315 175.328 0.029 0.000 0.964 98 H CA 1.087 57.146 56.048 0.019 0.000 1.156 98 H CB 0.229 30.000 29.762 0.016 0.000 1.411 98 H HN 0.857 nan 8.280 nan 0.000 0.558 99 N N -1.791 116.981 118.700 0.119 0.000 2.647 99 N HA 0.255 4.995 4.740 -0.000 0.000 0.266 99 N C 1.229 176.791 175.510 0.086 0.000 1.373 99 N CA -0.283 52.830 53.050 0.106 0.000 0.807 99 N CB 0.612 39.173 38.487 0.123 0.000 1.513 99 N HN -0.148 nan 8.380 nan 0.000 0.505 100 G N -0.172 108.682 108.800 0.090 0.000 2.446 100 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 100 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 100 G C 0.856 175.807 174.900 0.085 0.000 1.168 100 G CA 0.662 45.808 45.100 0.076 0.000 0.771 100 G HN 0.514 nan 8.290 nan 0.000 0.551 101 F N 1.485 121.443 119.950 0.012 0.000 2.075 101 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 101 F C 2.329 178.134 175.800 0.008 0.000 1.113 101 F CA 1.993 60.000 58.000 0.011 0.000 1.218 101 F CB -0.182 38.825 39.000 0.012 0.000 0.984 101 F HN 0.195 nan 8.300 nan 0.000 0.472 102 D N 0.125 120.593 120.400 0.114 0.000 2.123 102 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 102 D C 2.224 178.479 176.300 -0.075 0.000 0.992 102 D CA 1.430 55.438 54.000 0.014 0.000 0.833 102 D CB -0.361 40.475 40.800 0.060 0.000 0.954 102 D HN 0.344 nan 8.370 nan 0.000 0.455 103 A N 0.018 122.807 122.820 -0.051 0.000 1.877 103 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 103 A C 2.412 179.943 177.584 -0.087 0.000 1.186 103 A CA 2.121 54.127 52.037 -0.052 0.000 0.620 103 A CB -1.329 17.657 19.000 -0.024 0.000 0.822 103 A HN 0.349 nan 8.150 nan 0.000 0.443 104 G N -0.025 108.688 108.800 -0.144 0.000 2.440 104 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 104 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 104 G C 1.406 176.169 174.900 -0.230 0.000 1.154 104 G CA 1.256 46.241 45.100 -0.191 0.000 0.767 104 G HN 0.368 nan 8.290 nan 0.000 0.552 105 I N 0.726 121.095 120.570 -0.335 0.000 2.233 105 I HA -0.029 4.141 4.170 -0.000 0.000 0.243 105 I C 2.586 178.639 176.117 -0.105 0.000 1.093 105 I CA 1.126 62.268 61.300 -0.263 0.000 1.380 105 I CB -0.943 36.863 38.000 -0.325 0.000 1.067 105 I HN 0.186 nan 8.210 nan 0.000 0.413 106 K N 0.273 120.633 120.400 -0.068 0.000 2.209 106 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 106 K C 1.975 178.620 176.600 0.076 0.000 1.048 106 K CA 0.783 57.086 56.287 0.026 0.000 0.940 106 K CB -0.193 32.316 32.500 0.016 0.000 0.729 106 K HN 0.078 nan 8.250 nan 0.000 0.451 107 L N 0.651 121.881 121.223 0.012 0.000 2.187 107 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 107 L C 1.901 178.770 176.870 -0.003 0.000 1.100 107 L CA 1.677 56.520 54.840 0.005 0.000 0.765 107 L CB -0.214 41.830 42.059 -0.026 0.000 0.904 107 L HN 0.010 nan 8.230 nan 0.000 0.437 108 S N -2.299 113.395 115.700 -0.011 0.000 2.460 108 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 108 S C 1.815 176.425 174.600 0.017 0.000 1.057 108 S CA 0.990 59.185 58.200 -0.009 0.000 0.948 108 S CB -0.002 63.182 63.200 -0.026 0.000 0.822 108 S HN 0.672 nan 8.310 nan 0.000 0.512 109 T N -0.590 113.988 114.554 0.040 0.000 2.942 109 T HA 0.082 4.432 4.350 -0.000 0.000 0.265 109 T C 1.392 176.183 174.700 0.153 0.000 1.062 109 T CA 0.672 62.816 62.100 0.072 0.000 1.139 109 T CB -0.322 68.582 68.868 0.059 0.000 0.883 109 T HN 0.299 nan 8.240 nan 0.000 0.468 110 F N 1.731 121.671 119.950 -0.018 0.000 2.678 110 F HA 0.399 4.926 4.527 -0.000 0.000 0.291 110 F C 0.383 176.183 175.800 0.000 0.000 1.123 110 F CA -0.843 57.153 58.000 -0.007 0.000 1.395 110 F CB -0.078 38.916 39.000 -0.010 0.000 1.121 110 F HN 0.152 nan 8.300 nan 0.000 0.592 111 E N 2.300 122.459 120.200 -0.069 0.000 2.452 111 E HA -0.188 4.162 4.350 -0.000 0.000 0.155 111 E C -2.377 174.058 176.600 -0.274 0.000 1.746 111 E CA -0.034 56.281 56.400 -0.142 0.000 0.636 111 E CB -1.138 28.498 29.700 -0.106 0.000 1.069 111 E HN 0.236 nan 8.360 nan 0.000 0.335 112 P HA 0.152 nan 4.420 nan 0.000 0.279 112 P C 0.164 177.403 177.300 -0.101 0.000 1.252 112 P CA -0.145 62.822 63.100 -0.222 0.000 0.811 112 P CB 1.425 33.080 31.700 -0.076 0.000 1.035 113 A N 2.318 125.109 122.820 -0.048 0.000 2.016 113 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 113 A C 1.106 178.680 177.584 -0.017 0.000 1.162 113 A CA 1.007 53.046 52.037 0.004 0.000 0.662 113 A CB -0.508 18.549 19.000 0.095 0.000 0.812 113 A HN 0.549 nan 8.150 nan 0.000 0.450 114 I N -0.847 119.693 120.570 -0.050 0.000 2.619 114 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 114 I C -0.621 175.446 176.117 -0.083 0.000 1.100 114 I CA -0.294 60.947 61.300 -0.100 0.000 1.043 114 I CB 2.191 40.063 38.000 -0.213 0.000 1.239 114 I HN 0.224 nan 8.210 nan 0.000 0.420 115 M N 5.726 125.283 119.600 -0.071 0.000 2.227 115 M HA 0.447 4.927 4.480 -0.000 0.000 0.335 115 M C -0.432 175.822 176.300 -0.077 0.000 1.053 115 M CA -0.343 54.926 55.300 -0.052 0.000 0.973 115 M CB 1.628 34.210 32.600 -0.029 0.000 1.623 115 M HN 0.717 nan 8.290 nan 0.000 0.434 116 T N 2.812 117.318 114.554 -0.081 0.000 2.837 116 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 116 T C -0.914 173.758 174.700 -0.046 0.000 0.984 116 T CA -0.805 61.244 62.100 -0.085 0.000 1.049 116 T CB 1.371 70.175 68.868 -0.107 0.000 0.947 116 T HN 0.623 nan 8.240 nan 0.000 0.472 117 L N 2.719 123.920 121.223 -0.037 0.000 2.457 117 L HA 0.511 4.851 4.340 -0.000 0.000 0.266 117 L C -0.871 175.999 176.870 0.000 0.000 0.979 117 L CA -0.441 54.391 54.840 -0.014 0.000 0.857 117 L CB 1.627 43.678 42.059 -0.014 0.000 1.213 117 L HN 0.892 nan 8.230 nan 0.000 0.418 118 D N 3.289 123.700 120.400 0.018 0.000 2.351 118 D HA 0.199 4.839 4.640 -0.000 0.000 0.251 118 D C 0.822 177.141 176.300 0.032 0.000 1.137 118 D CA 0.104 54.125 54.000 0.036 0.000 0.879 118 D CB 0.965 41.798 40.800 0.053 0.000 1.181 118 D HN 0.640 nan 8.370 nan 0.000 0.448 119 L N 2.453 123.697 121.223 0.034 0.000 2.592 119 L HA 0.096 4.436 4.340 -0.000 0.000 0.227 119 L C 0.859 177.745 176.870 0.027 0.000 1.127 119 L CA 0.160 55.015 54.840 0.025 0.000 0.884 119 L CB 0.110 42.181 42.059 0.019 0.000 1.065 119 L HN 0.343 nan 8.230 nan 0.000 0.457 120 S N 0.075 115.796 115.700 0.035 0.000 2.601 120 S HA 0.333 4.803 4.470 -0.000 0.000 0.244 120 S C 0.519 175.136 174.600 0.029 0.000 1.001 120 S CA -0.285 57.934 58.200 0.031 0.000 0.984 120 S CB 0.059 63.281 63.200 0.036 0.000 0.842 120 S HN 0.214 nan 8.310 nan 0.000 0.474 121 M N 2.600 122.218 119.600 0.030 0.000 2.143 121 M HA 0.235 4.715 4.480 -0.000 0.000 0.348 121 M C -1.830 174.485 176.300 0.025 0.000 1.375 121 M CA -2.055 53.264 55.300 0.031 0.000 1.124 121 M CB 0.635 33.258 32.600 0.038 0.000 1.669 121 M HN -0.106 nan 8.290 nan 0.000 0.469 122 P HA -0.127 nan 4.420 nan 0.000 0.219 122 P C 0.302 177.613 177.300 0.018 0.000 1.146 122 P CA 1.306 64.416 63.100 0.017 0.000 0.808 122 P CB 0.163 31.871 31.700 0.013 0.000 0.779 123 K N -1.665 118.749 120.400 0.023 0.000 2.358 123 K HA 0.228 4.547 4.320 -0.000 0.000 0.200 123 K C -0.150 176.469 176.600 0.031 0.000 1.030 123 K CA -0.244 56.058 56.287 0.026 0.000 1.097 123 K CB 0.492 33.009 32.500 0.028 0.000 0.862 123 K HN 0.026 nan 8.250 nan 0.000 0.534 124 L N 1.638 122.879 121.223 0.031 0.000 2.446 124 L HA 0.292 4.631 4.340 -0.000 0.000 0.268 124 L C -1.654 175.230 176.870 0.023 0.000 0.975 124 L CA -0.712 54.146 54.840 0.031 0.000 0.848 124 L CB 1.582 43.663 42.059 0.036 0.000 1.225 124 L HN -0.113 nan 8.230 nan 0.000 0.410 125 D N 2.906 123.318 120.400 0.019 0.000 2.325 125 D HA 0.327 4.967 4.640 -0.000 0.000 0.251 125 D C 1.296 177.602 176.300 0.011 0.000 1.196 125 D CA 0.572 54.580 54.000 0.013 0.000 0.866 125 D CB 1.844 42.650 40.800 0.011 0.000 1.101 125 D HN 0.708 nan 8.370 nan 0.000 0.476 126 G N 3.280 112.085 108.800 0.008 0.000 2.450 126 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 126 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 126 G C 1.371 176.272 174.900 0.000 0.000 1.130 126 G CA 0.349 45.452 45.100 0.005 0.000 0.760 126 G HN 0.509 nan 8.290 nan 0.000 0.557 127 L N 0.890 122.113 121.223 -0.001 0.000 2.056 127 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 127 L C 2.319 179.189 176.870 -0.001 0.000 1.078 127 L CA 1.573 56.411 54.840 -0.003 0.000 0.749 127 L CB -0.390 41.667 42.059 -0.005 0.000 0.901 127 L HN 0.084 nan 8.230 nan 0.000 0.433 128 D N -1.133 119.268 120.400 0.003 0.000 2.144 128 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 128 D C 2.405 178.707 176.300 0.005 0.000 0.978 128 D CA 0.978 54.982 54.000 0.006 0.000 0.833 128 D CB -0.183 40.624 40.800 0.010 0.000 0.961 128 D HN 0.109 nan 8.370 nan 0.000 0.470 129 V N 1.236 121.152 119.914 0.004 0.000 2.287 129 V HA -0.237 3.882 4.120 -0.000 0.000 0.248 129 V C 2.486 178.577 176.094 -0.004 0.000 1.053 129 V CA 1.266 63.566 62.300 0.001 0.000 1.027 129 V CB -0.394 31.430 31.823 0.000 0.000 0.646 129 V HN 0.189 nan 8.190 nan 0.000 0.447 130 I N -0.743 119.824 120.570 -0.004 0.000 2.252 130 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 130 I C 2.742 178.855 176.117 -0.005 0.000 1.102 130 I CA 1.477 62.773 61.300 -0.006 0.000 1.385 130 I CB -0.476 37.519 38.000 -0.007 0.000 1.064 130 I HN 0.186 nan 8.210 nan 0.000 0.414 131 R N 0.339 120.838 120.500 -0.003 0.000 2.097 131 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 131 R C 2.599 178.898 176.300 -0.001 0.000 1.135 131 R CA 2.045 58.144 56.100 -0.002 0.000 0.934 131 R CB -0.663 29.637 30.300 0.000 0.000 0.846 131 R HN 0.269 nan 8.270 nan 0.000 0.431 132 S N 0.367 116.067 115.700 -0.000 0.000 2.400 132 S HA -0.130 4.340 4.470 -0.000 0.000 0.232 132 S C 1.838 176.435 174.600 -0.005 0.000 1.025 132 S CA 0.942 59.142 58.200 -0.000 0.000 0.993 132 S CB -0.131 63.071 63.200 0.002 0.000 0.808 132 S HN 0.138 nan 8.310 nan 0.000 0.478 133 L N 2.385 123.604 121.223 -0.007 0.000 1.973 133 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 133 L C 2.634 179.499 176.870 -0.009 0.000 1.073 133 L CA 1.783 56.617 54.840 -0.010 0.000 0.746 133 L CB -0.933 41.119 42.059 -0.012 0.000 0.891 133 L HN 0.260 nan 8.230 nan 0.000 0.433 134 R N -0.812 119.684 120.500 -0.007 0.000 2.152 134 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 134 R C 2.097 178.394 176.300 -0.005 0.000 1.117 134 R CA 1.004 57.100 56.100 -0.006 0.000 0.981 134 R CB -0.435 29.861 30.300 -0.006 0.000 0.870 134 R HN 0.584 nan 8.270 nan 0.000 0.451 135 Q N 0.471 120.269 119.800 -0.004 0.000 2.036 135 Q HA 0.044 4.384 4.340 -0.000 0.000 0.195 135 Q C 1.565 177.563 176.000 -0.002 0.000 0.971 135 Q CA 0.474 56.275 55.803 -0.002 0.000 0.826 135 Q CB 0.091 28.829 28.738 -0.001 0.000 0.896 135 Q HN 0.256 nan 8.270 nan 0.000 0.449 136 N N 1.299 119.997 118.700 -0.003 0.000 2.659 136 N HA -0.149 4.591 4.740 -0.000 0.000 0.194 136 N C -0.516 174.992 175.510 -0.004 0.000 1.140 136 N CA 0.895 53.943 53.050 -0.003 0.000 0.936 136 N CB 0.008 38.493 38.487 -0.004 0.000 0.970 136 N HN 0.200 nan 8.380 nan 0.000 0.449 137 K N -0.577 119.820 120.400 -0.005 0.000 3.150 137 K HA -0.139 4.181 4.320 -0.000 0.000 0.267 137 K C -0.754 175.842 176.600 -0.007 0.000 1.028 137 K CA 0.037 56.321 56.287 -0.005 0.000 0.753 137 K CB -1.710 30.788 32.500 -0.004 0.000 1.288 137 K HN -0.044 nan 8.250 nan 0.000 0.473 138 V N 1.001 120.909 119.914 -0.009 0.000 2.529 138 V HA 0.182 4.302 4.120 -0.000 0.000 0.292 138 V C 1.151 177.237 176.094 -0.012 0.000 1.028 138 V CA 0.307 62.600 62.300 -0.012 0.000 1.074 138 V CB 0.885 32.699 31.823 -0.016 0.000 0.958 138 V HN 0.439 nan 8.190 nan 0.000 0.481 139 A N 5.087 127.900 122.820 -0.012 0.000 2.388 139 A HA 0.455 4.775 4.320 -0.000 0.000 0.257 139 A C 0.898 178.473 177.584 -0.015 0.000 1.095 139 A CA -0.409 51.621 52.037 -0.012 0.000 0.791 139 A CB -0.187 18.806 19.000 -0.011 0.000 1.029 139 A HN 1.080 nan 8.150 nan 0.000 0.489 140 N N 0.681 119.372 118.700 -0.015 0.000 2.727 140 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 140 N C -0.498 175.000 175.510 -0.021 0.000 1.040 140 N CA 1.184 54.223 53.050 -0.018 0.000 0.712 140 N CB -1.400 37.074 38.487 -0.022 0.000 0.912 140 N HN 0.869 nan 8.380 nan 0.000 0.545 141 Q N 0.209 119.998 119.800 -0.018 0.000 2.364 141 Q HA 0.236 4.576 4.340 -0.000 0.000 0.267 141 Q C -1.769 174.219 176.000 -0.021 0.000 0.999 141 Q CA -0.889 54.903 55.803 -0.019 0.000 0.886 141 Q CB 0.465 29.193 28.738 -0.016 0.000 1.243 141 Q HN 0.213 nan 8.270 nan 0.000 0.415 142 P HA 0.082 nan 4.420 nan 0.000 0.274 142 P C -0.930 176.354 177.300 -0.026 0.000 1.246 142 P CA -0.457 62.627 63.100 -0.027 0.000 0.795 142 P CB 0.621 32.301 31.700 -0.033 0.000 1.006 143 K N 1.219 121.602 120.400 -0.029 0.000 2.350 143 K HA 0.265 4.585 4.320 -0.000 0.000 0.279 143 K C 0.086 176.658 176.600 -0.047 0.000 1.027 143 K CA 0.036 56.303 56.287 -0.033 0.000 0.969 143 K CB 0.146 32.626 32.500 -0.034 0.000 0.954 143 K HN 0.431 nan 8.250 nan 0.000 0.474 144 I N 3.793 124.340 120.570 -0.039 0.000 2.321 144 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 144 I C -0.294 175.794 176.117 -0.048 0.000 0.998 144 I CA -0.943 60.332 61.300 -0.042 0.000 1.227 144 I CB 1.011 38.995 38.000 -0.026 0.000 1.368 144 I HN 0.221 nan 8.210 nan 0.000 0.466 145 L N 8.613 129.793 121.223 -0.072 0.000 2.276 145 L HA 0.476 4.816 4.340 -0.000 0.000 0.286 145 L C -0.643 176.184 176.870 -0.071 0.000 1.024 145 L CA -0.302 54.484 54.840 -0.089 0.000 0.826 145 L CB 1.371 43.339 42.059 -0.153 0.000 1.211 145 L HN 0.309 nan 8.230 nan 0.000 0.422 146 V N 6.334 126.232 119.914 -0.027 0.000 2.432 146 V HA 0.345 4.465 4.120 -0.000 0.000 0.275 146 V C -0.243 175.853 176.094 0.003 0.000 1.043 146 V CA -0.443 61.856 62.300 -0.001 0.000 0.925 146 V CB 1.842 33.678 31.823 0.022 0.000 0.985 146 V HN 0.510 nan 8.190 nan 0.000 0.466 147 V N 5.710 125.620 119.914 -0.007 0.000 2.348 147 V HA 0.292 4.412 4.120 -0.000 0.000 0.270 147 V C 0.507 176.647 176.094 0.076 0.000 1.037 147 V CA -0.080 62.225 62.300 0.007 0.000 0.872 147 V CB 1.505 33.342 31.823 0.022 0.000 1.002 147 V HN 0.881 nan 8.190 nan 0.000 0.464 148 S N 4.166 119.938 115.700 0.121 0.000 2.565 148 S HA 0.666 5.136 4.470 -0.000 0.000 0.274 148 S C 0.543 175.206 174.600 0.106 0.000 1.309 148 S CA 0.201 58.464 58.200 0.105 0.000 1.043 148 S CB 1.064 64.341 63.200 0.128 0.000 0.939 148 S HN 0.942 nan 8.310 nan 0.000 0.504 149 G N 2.610 111.449 108.800 0.064 0.000 2.857 149 G HA2 0.411 4.371 3.960 -0.000 0.000 0.217 149 G HA3 0.411 4.371 3.960 -0.000 0.000 0.217 149 G C 0.742 175.666 174.900 0.040 0.000 1.357 149 G CA -0.701 44.433 45.100 0.056 0.000 1.033 149 G HN 0.697 nan 8.290 nan 0.000 0.571 150 L N -0.452 120.788 121.223 0.028 0.000 2.141 150 L HA 0.056 4.396 4.340 -0.000 0.000 0.209 150 L C 0.948 177.823 176.870 0.009 0.000 1.094 150 L CA 0.547 55.398 54.840 0.019 0.000 0.763 150 L CB -0.211 41.856 42.059 0.015 0.000 0.908 150 L HN 0.259 nan 8.230 nan 0.000 0.437 151 D N 1.137 121.540 120.400 0.005 0.000 2.416 151 D HA 0.011 4.651 4.640 -0.000 0.000 0.240 151 D C 0.864 177.154 176.300 -0.017 0.000 1.250 151 D CA 0.292 54.289 54.000 -0.005 0.000 0.967 151 D CB 0.632 41.430 40.800 -0.004 0.000 1.059 151 D HN 0.059 nan 8.370 nan 0.000 0.512 152 K N 2.054 122.440 120.400 -0.024 0.000 2.486 152 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 152 K C 1.573 178.140 176.600 -0.055 0.000 1.033 152 K CA 0.331 56.590 56.287 -0.047 0.000 1.004 152 K CB 0.367 32.841 32.500 -0.043 0.000 0.798 152 K HN 0.374 nan 8.250 nan 0.000 0.495 153 A N 1.699 124.496 122.820 -0.038 0.000 1.872 153 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 153 A C 1.919 179.479 177.584 -0.040 0.000 1.187 153 A CA 1.078 53.094 52.037 -0.036 0.000 0.614 153 A CB -0.089 18.897 19.000 -0.024 0.000 0.826 153 A HN 0.008 nan 8.150 nan 0.000 0.442 154 K N -0.477 119.903 120.400 -0.033 0.000 2.044 154 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 154 K C 1.946 178.517 176.600 -0.048 0.000 1.049 154 K CA 1.615 57.884 56.287 -0.031 0.000 0.927 154 K CB -0.807 31.682 32.500 -0.018 0.000 0.713 154 K HN 0.444 nan 8.250 nan 0.000 0.443 155 L N 1.942 123.123 121.223 -0.071 0.000 1.994 155 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 155 L C 2.309 179.090 176.870 -0.149 0.000 1.071 155 L CA 1.820 56.586 54.840 -0.123 0.000 0.745 155 L CB -0.606 41.344 42.059 -0.181 0.000 0.892 155 L HN 0.170 nan 8.230 nan 0.000 0.431 156 Q N -0.618 119.100 119.800 -0.136 0.000 2.124 156 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 156 Q C 2.301 178.256 176.000 -0.076 0.000 0.977 156 Q CA 1.955 57.688 55.803 -0.118 0.000 0.850 156 Q CB -0.274 28.408 28.738 -0.093 0.000 0.901 156 Q HN 0.694 nan 8.270 nan 0.000 0.429 157 Q N -0.166 119.599 119.800 -0.059 0.000 2.119 157 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 157 Q C 1.970 177.948 176.000 -0.036 0.000 0.972 157 Q CA 1.205 56.984 55.803 -0.040 0.000 0.847 157 Q CB -0.012 28.707 28.738 -0.030 0.000 0.903 157 Q HN 0.388 nan 8.270 nan 0.000 0.433 158 A N -0.389 122.406 122.820 -0.043 0.000 1.898 158 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 158 A C 2.129 179.696 177.584 -0.028 0.000 1.181 158 A CA 1.441 53.459 52.037 -0.032 0.000 0.620 158 A CB -0.520 18.462 19.000 -0.030 0.000 0.819 158 A HN 0.274 nan 8.150 nan 0.000 0.442 159 V N -0.288 119.600 119.914 -0.043 0.000 2.548 159 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 159 V C 2.608 178.690 176.094 -0.020 0.000 1.055 159 V CA 2.242 64.526 62.300 -0.027 0.000 1.065 159 V CB -1.393 30.404 31.823 -0.043 0.000 0.681 159 V HN 0.573 nan 8.190 nan 0.000 0.462 160 T N -0.206 114.331 114.554 -0.028 0.000 2.788 160 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 160 T C 1.903 176.594 174.700 -0.014 0.000 1.044 160 T CA 1.739 63.827 62.100 -0.020 0.000 1.139 160 T CB -0.174 68.681 68.868 -0.023 0.000 0.867 160 T HN 0.454 nan 8.240 nan 0.000 0.454 161 E N 0.552 120.743 120.200 -0.015 0.000 2.208 161 E HA 0.088 4.438 4.350 -0.000 0.000 0.193 161 E C 1.367 177.962 176.600 -0.009 0.000 0.988 161 E CA 0.907 57.301 56.400 -0.011 0.000 0.828 161 E CB -0.169 29.524 29.700 -0.012 0.000 0.763 161 E HN 0.536 nan 8.360 nan 0.000 0.478 162 G N -1.318 107.477 108.800 -0.008 0.000 2.215 162 G HA2 0.002 3.962 3.960 -0.000 0.000 0.187 162 G HA3 0.002 3.962 3.960 -0.000 0.000 0.187 162 G C -0.036 174.861 174.900 -0.005 0.000 1.039 162 G CA -0.236 44.861 45.100 -0.006 0.000 0.771 162 G HN 0.436 nan 8.290 nan 0.000 0.507 163 A N 0.286 123.104 122.820 -0.003 0.000 2.450 163 A HA 0.562 4.882 4.320 -0.000 0.000 0.255 163 A C 1.141 178.731 177.584 0.010 0.000 1.096 163 A CA 0.604 52.642 52.037 0.001 0.000 0.778 163 A CB 0.358 19.362 19.000 0.006 0.000 1.031 163 A HN 0.210 nan 8.150 nan 0.000 0.494 164 D N 0.382 120.784 120.400 0.003 0.000 2.149 164 D HA -0.025 4.615 4.640 -0.000 0.000 0.201 164 D C -0.013 176.296 176.300 0.014 0.000 0.972 164 D CA 1.370 55.371 54.000 0.002 0.000 0.835 164 D CB 0.388 41.180 40.800 -0.013 0.000 0.966 164 D HN 0.668 nan 8.370 nan 0.000 0.476 165 D N -1.981 118.430 120.400 0.017 0.000 2.692 165 D HA 0.209 4.849 4.640 -0.000 0.000 0.303 165 D C -1.492 174.859 176.300 0.086 0.000 1.278 165 D CA -0.674 53.347 54.000 0.034 0.000 0.852 165 D CB 1.432 42.201 40.800 -0.052 0.000 1.375 165 D HN -0.031 nan 8.370 nan 0.000 0.453 166 Y N -0.802 119.448 120.300 -0.084 0.000 2.581 166 Y HA 0.762 5.312 4.550 -0.000 0.000 0.345 166 Y C -1.767 174.047 175.900 -0.144 0.000 1.036 166 Y CA -1.074 56.965 58.100 -0.101 0.000 1.042 166 Y CB 1.181 39.602 38.460 -0.064 0.000 1.289 166 Y HN 0.238 nan 8.280 nan 0.000 0.471 167 L N 2.693 123.813 121.223 -0.172 0.000 2.341 167 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 167 L C -0.704 176.191 176.870 0.042 0.000 1.005 167 L CA -0.699 53.943 54.840 -0.330 0.000 0.818 167 L CB 2.138 43.717 42.059 -0.801 0.000 1.259 167 L HN 0.785 nan 8.230 nan 0.000 0.418 168 E N 2.857 123.146 120.200 0.149 0.000 2.171 168 E HA 0.244 4.593 4.350 -0.000 0.000 0.271 168 E C -0.913 175.877 176.600 0.316 0.000 0.916 168 E CA -0.874 55.702 56.400 0.292 0.000 0.774 168 E CB 1.532 31.444 29.700 0.354 0.000 1.128 168 E HN 0.309 nan 8.360 nan 0.000 0.403 169 K N 4.626 125.196 120.400 0.284 0.000 2.412 169 K HA 0.157 4.476 4.320 -0.000 0.000 0.284 169 K C -2.117 174.550 176.600 0.112 0.000 1.046 169 K CA -1.186 55.221 56.287 0.199 0.000 0.999 169 K CB 0.515 33.094 32.500 0.131 0.000 0.941 169 K HN 0.291 nan 8.250 nan 0.000 0.474 170 P HA 0.222 nan 4.420 nan 0.000 0.290 170 P C -1.282 176.062 177.300 0.073 0.000 1.276 170 P CA -0.496 62.601 63.100 -0.004 0.000 0.808 170 P CB 0.526 32.200 31.700 -0.043 0.000 0.966 171 F N -0.059 119.890 119.950 -0.001 0.000 2.532 171 F HA 0.613 5.140 4.527 -0.000 0.000 0.321 171 F C -0.157 175.636 175.800 -0.013 0.000 1.089 171 F CA -1.352 56.640 58.000 -0.014 0.000 0.926 171 F CB 0.974 39.957 39.000 -0.028 0.000 1.168 171 F HN 0.170 nan 8.300 nan 0.000 0.459 172 D N 0.635 121.104 120.400 0.115 0.000 2.451 172 D HA 0.216 4.856 4.640 -0.000 0.000 0.259 172 D C 0.228 176.616 176.300 0.146 0.000 1.201 172 D CA -0.603 53.425 54.000 0.046 0.000 1.028 172 D CB 0.415 41.232 40.800 0.029 0.000 1.095 172 D HN 0.453 nan 8.370 nan 0.000 0.539 173 N N -0.245 118.505 118.700 0.084 0.000 2.309 173 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 173 N C 0.675 176.246 175.510 0.101 0.000 1.018 173 N CA 0.650 53.762 53.050 0.104 0.000 0.876 173 N CB -0.188 38.336 38.487 0.061 0.000 0.972 173 N HN 0.430 nan 8.380 nan 0.000 0.434 174 D N 0.699 121.151 120.400 0.086 0.000 2.149 174 D HA 0.017 4.656 4.640 -0.000 0.000 0.201 174 D C 1.797 178.143 176.300 0.075 0.000 0.972 174 D CA 0.764 54.812 54.000 0.080 0.000 0.835 174 D CB -0.123 40.714 40.800 0.062 0.000 0.966 174 D HN 0.190 nan 8.370 nan 0.000 0.476 175 A N 0.901 123.771 122.820 0.084 0.000 1.902 175 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 175 A C 2.156 179.736 177.584 -0.007 0.000 1.181 175 A CA 0.944 53.012 52.037 0.051 0.000 0.623 175 A CB -0.682 18.373 19.000 0.092 0.000 0.818 175 A HN 0.245 nan 8.150 nan 0.000 0.443 176 L N -0.061 121.190 121.223 0.046 0.000 1.989 176 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 176 L C 2.271 179.077 176.870 -0.107 0.000 1.071 176 L CA 1.944 56.741 54.840 -0.071 0.000 0.749 176 L CB -0.525 41.574 42.059 0.067 0.000 0.890 176 L HN 0.398 nan 8.230 nan 0.000 0.431 177 L N -0.676 120.533 121.223 -0.024 0.000 2.141 177 L HA -0.168 4.171 4.340 -0.000 0.000 0.209 177 L C 2.181 179.074 176.870 0.038 0.000 1.094 177 L CA 1.088 55.911 54.840 -0.029 0.000 0.763 177 L CB -0.853 41.302 42.059 0.160 0.000 0.908 177 L HN 0.333 nan 8.230 nan 0.000 0.437 178 D N -0.280 120.175 120.400 0.091 0.000 2.144 178 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 178 D C 2.363 178.673 176.300 0.016 0.000 0.978 178 D CA 0.707 54.774 54.000 0.112 0.000 0.833 178 D CB -0.062 40.777 40.800 0.064 0.000 0.961 178 D HN 0.133 nan 8.370 nan 0.000 0.470 179 R N 0.551 121.002 120.500 -0.081 0.000 2.073 179 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 179 R C 2.281 178.493 176.300 -0.146 0.000 1.134 179 R CA 0.426 56.445 56.100 -0.134 0.000 0.952 179 R CB -0.729 29.443 30.300 -0.213 0.000 0.850 179 R HN 0.259 nan 8.270 nan 0.000 0.433 180 I N 0.473 120.903 120.570 -0.233 0.000 2.127 180 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 180 I C 2.152 178.158 176.117 -0.186 0.000 1.075 180 I CA 1.723 62.820 61.300 -0.340 0.000 1.334 180 I CB -1.446 36.195 38.000 -0.598 0.000 1.040 180 I HN 0.255 nan 8.210 nan 0.000 0.405 181 H N 0.294 119.400 119.070 0.060 0.000 2.389 181 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 181 H C 1.822 177.186 175.328 0.060 0.000 1.081 181 H CA 1.342 57.458 56.048 0.114 0.000 1.345 181 H CB -0.089 29.741 29.762 0.112 0.000 1.393 181 H HN 0.290 nan 8.280 nan 0.000 0.520 182 D N 0.066 120.539 120.400 0.122 0.000 2.178 182 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 182 D C 1.734 178.054 176.300 0.034 0.000 0.974 182 D CA 0.478 54.515 54.000 0.061 0.000 0.841 182 D CB -0.056 40.757 40.800 0.022 0.000 0.953 182 D HN 0.157 nan 8.370 nan 0.000 0.478 183 L N 0.011 121.239 121.223 0.009 0.000 2.156 183 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 183 L C 1.094 177.984 176.870 0.032 0.000 1.095 183 L CA 0.814 55.652 54.840 -0.003 0.000 0.770 183 L CB -0.448 41.580 42.059 -0.052 0.000 0.914 183 L HN -0.056 nan 8.230 nan 0.000 0.439 184 V N 0.000 119.962 119.914 0.079 0.000 2.409 184 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 184 V CA 0.000 62.369 62.300 0.114 0.000 1.235 184 V CB 0.000 31.941 31.823 0.197 0.000 1.184 184 V HN 0.000 nan 8.190 nan 0.000 0.556