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_T DATA FIRST_RESID 67 DATA SEQUENCE SKRILVVDDD QAMAAAIERV LKRDHWQVEI AHNGFDAGIK LSTFEPAIMT DATA SEQUENCE LDLSMPKLDG LDVIRSLRQN KVANQPKILV VSGLDKAKLQ QAVTEGADDY DATA SEQUENCE LEKPFDNDAL LDRIHDLVN 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 0.000 174.661 174.600 0.102 0.000 1.055 67 S CA 0.000 58.209 58.200 0.016 0.000 1.107 67 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 68 K N 1.904 122.356 120.400 0.086 0.000 2.827 68 K HA 0.239 4.559 4.320 -0.000 0.000 0.222 68 K C -0.227 176.604 176.600 0.386 0.000 1.114 68 K CA -0.060 56.355 56.287 0.214 0.000 1.206 68 K CB 0.123 32.587 32.500 -0.059 0.000 1.035 68 K HN 0.365 nan 8.250 nan 0.000 0.464 69 R N 0.857 121.474 120.500 0.195 0.000 2.295 69 R HA 0.506 4.846 4.340 -0.000 0.000 0.324 69 R C -0.112 176.232 176.300 0.075 0.000 0.968 69 R CA -0.396 55.705 56.100 0.002 0.000 0.837 69 R CB 1.314 31.231 30.300 -0.639 0.000 1.133 69 R HN 0.023 nan 8.270 nan 0.000 0.450 70 I N 3.806 124.539 120.570 0.271 0.000 2.545 70 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 70 I C -0.940 175.346 176.117 0.280 0.000 1.040 70 I CA -1.235 60.144 61.300 0.132 0.000 1.068 70 I CB 2.180 40.124 38.000 -0.094 0.000 1.251 70 I HN 0.304 nan 8.210 nan 0.000 0.424 71 L N 7.612 128.932 121.223 0.161 0.000 2.296 71 L HA 0.524 4.864 4.340 -0.000 0.000 0.286 71 L C -0.792 176.078 176.870 0.000 0.000 1.023 71 L CA -0.313 54.590 54.840 0.104 0.000 0.812 71 L CB 1.561 43.694 42.059 0.124 0.000 1.223 71 L HN 0.301 nan 8.230 nan 0.000 0.421 72 V N 6.215 126.108 119.914 -0.035 0.000 2.350 72 V HA 0.391 4.511 4.120 -0.000 0.000 0.276 72 V C -0.262 175.798 176.094 -0.058 0.000 1.028 72 V CA -0.606 61.667 62.300 -0.045 0.000 0.860 72 V CB 1.446 33.245 31.823 -0.039 0.000 0.990 72 V HN 0.523 nan 8.190 nan 0.000 0.453 73 V N 4.499 124.393 119.914 -0.034 0.000 2.311 73 V HA 0.593 4.713 4.120 -0.000 0.000 0.275 73 V C -0.549 175.551 176.094 0.011 0.000 1.022 73 V CA -0.201 62.084 62.300 -0.024 0.000 0.830 73 V CB 1.337 33.151 31.823 -0.014 0.000 1.012 73 V HN 0.935 nan 8.190 nan 0.000 0.452 74 D N 2.729 123.148 120.400 0.032 0.000 2.886 74 D HA 0.177 4.817 4.640 -0.000 0.000 0.216 74 D C 0.422 176.816 176.300 0.158 0.000 1.256 74 D CA -0.375 53.673 54.000 0.080 0.000 0.844 74 D CB 2.343 43.192 40.800 0.082 0.000 1.669 74 D HN 0.564 nan 8.370 nan 0.000 0.513 75 D N 1.383 121.858 120.400 0.126 0.000 2.234 75 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 75 D C 0.226 176.574 176.300 0.080 0.000 0.962 75 D CA 0.151 54.227 54.000 0.126 0.000 0.855 75 D CB 0.130 40.970 40.800 0.067 0.000 0.951 75 D HN 0.263 nan 8.370 nan 0.000 0.500 76 D N 1.316 121.758 120.400 0.070 0.000 2.342 76 D HA -0.017 4.622 4.640 -0.000 0.000 0.260 76 D C 1.317 177.654 176.300 0.062 0.000 1.278 76 D CA 0.019 54.040 54.000 0.035 0.000 0.910 76 D CB 1.040 41.856 40.800 0.028 0.000 1.079 76 D HN 0.165 nan 8.370 nan 0.000 0.496 77 Q N 2.899 122.698 119.800 -0.001 0.000 2.119 77 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 77 Q C 1.779 177.815 176.000 0.060 0.000 0.972 77 Q CA 1.360 57.182 55.803 0.032 0.000 0.847 77 Q CB -0.098 28.549 28.738 -0.151 0.000 0.903 77 Q HN 0.565 nan 8.270 nan 0.000 0.433 78 A N 1.087 123.916 122.820 0.015 0.000 1.898 78 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 78 A C 2.085 179.677 177.584 0.012 0.000 1.181 78 A CA 1.442 53.484 52.037 0.009 0.000 0.620 78 A CB -0.363 18.631 19.000 -0.010 0.000 0.819 78 A HN 0.287 nan 8.150 nan 0.000 0.442 79 M N 0.103 119.711 119.600 0.014 0.000 2.200 79 M HA 0.099 4.579 4.480 -0.000 0.000 0.265 79 M C 2.092 178.418 176.300 0.043 0.000 1.066 79 M CA 1.379 56.684 55.300 0.009 0.000 1.127 79 M CB -0.636 31.966 32.600 0.004 0.000 1.379 79 M HN 0.363 nan 8.290 nan 0.000 0.420 80 A N -0.259 122.604 122.820 0.071 0.000 1.877 80 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 80 A C 2.359 179.974 177.584 0.052 0.000 1.186 80 A CA 1.966 54.047 52.037 0.073 0.000 0.620 80 A CB -1.417 17.648 19.000 0.108 0.000 0.822 80 A HN 0.595 nan 8.150 nan 0.000 0.443 81 A N -0.222 122.633 122.820 0.058 0.000 1.933 81 A HA 0.166 4.486 4.320 -0.000 0.000 0.218 81 A C 2.464 180.065 177.584 0.028 0.000 1.175 81 A CA 2.034 54.094 52.037 0.039 0.000 0.628 81 A CB -0.905 18.118 19.000 0.038 0.000 0.814 81 A HN 1.015 nan 8.150 nan 0.000 0.444 82 A N 0.048 122.882 122.820 0.024 0.000 1.873 82 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 82 A C 2.102 179.709 177.584 0.038 0.000 1.186 82 A CA 1.488 53.535 52.037 0.016 0.000 0.616 82 A CB -0.601 18.393 19.000 -0.010 0.000 0.823 82 A HN 0.482 nan 8.150 nan 0.000 0.442 83 I N -0.412 120.193 120.570 0.058 0.000 2.208 83 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 83 I C 2.581 178.725 176.117 0.046 0.000 1.097 83 I CA 1.849 63.197 61.300 0.080 0.000 1.363 83 I CB -0.319 37.737 38.000 0.094 0.000 1.051 83 I HN 0.573 nan 8.210 nan 0.000 0.413 84 E N 1.435 121.655 120.200 0.034 0.000 2.058 84 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 84 E C 2.379 179.004 176.600 0.043 0.000 0.997 84 E CA 1.440 57.858 56.400 0.030 0.000 0.801 84 E CB -0.079 29.631 29.700 0.017 0.000 0.746 84 E HN 0.335 nan 8.360 nan 0.000 0.450 85 R N 0.190 120.712 120.500 0.036 0.000 2.091 85 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 85 R C 2.289 178.613 176.300 0.040 0.000 1.136 85 R CA 1.639 57.758 56.100 0.032 0.000 0.959 85 R CB -0.236 30.077 30.300 0.022 0.000 0.856 85 R HN 0.122 nan 8.270 nan 0.000 0.437 86 V N 1.302 121.245 119.914 0.049 0.000 2.343 86 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 86 V C 2.310 178.458 176.094 0.091 0.000 1.051 86 V CA 1.728 64.064 62.300 0.061 0.000 1.036 86 V CB -0.383 31.480 31.823 0.067 0.000 0.654 86 V HN 0.345 nan 8.190 nan 0.000 0.451 87 L N -0.741 120.542 121.223 0.100 0.000 2.109 87 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 87 L C 2.509 179.548 176.870 0.282 0.000 1.086 87 L CA 1.412 56.376 54.840 0.205 0.000 0.760 87 L CB -0.572 41.535 42.059 0.080 0.000 0.910 87 L HN 0.250 nan 8.230 nan 0.000 0.437 88 K N -0.018 120.467 120.400 0.143 0.000 2.148 88 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 88 K C 2.252 178.831 176.600 -0.035 0.000 1.050 88 K CA 0.925 57.261 56.287 0.081 0.000 0.942 88 K CB -0.050 32.482 32.500 0.053 0.000 0.724 88 K HN 0.163 nan 8.250 nan 0.000 0.446 89 R N 0.774 121.255 120.500 -0.033 0.000 2.120 89 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 89 R C 1.147 177.313 176.300 -0.224 0.000 1.123 89 R CA 1.454 57.485 56.100 -0.115 0.000 0.975 89 R CB -0.048 30.235 30.300 -0.028 0.000 0.866 89 R HN 0.110 nan 8.270 nan 0.000 0.446 90 D N -0.947 119.434 120.400 -0.031 0.000 2.395 90 D HA -0.027 4.613 4.640 -0.000 0.000 0.226 90 D C -0.554 175.728 176.300 -0.030 0.000 1.146 90 D CA 0.093 54.140 54.000 0.078 0.000 0.830 90 D CB 0.040 41.061 40.800 0.367 0.000 0.958 90 D HN 0.245 nan 8.370 nan 0.000 0.501 91 H N -2.349 116.702 119.070 -0.032 0.000 3.022 91 H HA -0.180 4.376 4.556 0.000 0.000 0.258 91 H C -0.819 174.357 175.328 -0.254 0.000 1.212 91 H CA 0.747 56.703 56.048 -0.153 0.000 1.126 91 H CB -2.096 27.541 29.762 -0.209 0.000 1.267 91 H HN 0.344 nan 8.280 nan 0.000 0.345 92 W N 1.779 123.143 121.300 0.106 0.000 2.376 92 W HA 0.425 5.084 4.660 -0.000 0.000 0.322 92 W C 0.961 177.542 176.519 0.102 0.000 1.160 92 W CA -0.481 56.922 57.345 0.097 0.000 1.218 92 W CB 0.695 30.202 29.460 0.078 0.000 1.205 92 W HN 0.074 nan 8.180 nan 0.000 0.559 93 Q N 1.896 121.920 119.800 0.372 0.000 2.288 93 Q HA 0.405 4.745 4.340 -0.000 0.000 0.258 93 Q C -1.004 175.263 176.000 0.445 0.000 0.957 93 Q CA -0.134 55.877 55.803 0.347 0.000 0.919 93 Q CB 0.926 29.870 28.738 0.343 0.000 1.185 93 Q HN 0.396 nan 8.270 nan 0.000 0.408 94 V N 3.861 123.933 119.914 0.263 0.000 2.656 94 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 94 V C -0.618 175.373 176.094 -0.171 0.000 1.051 94 V CA -0.758 61.620 62.300 0.128 0.000 0.893 94 V CB 2.026 33.897 31.823 0.079 0.000 0.999 94 V HN 0.815 nan 8.190 nan 0.000 0.426 95 E N 3.198 123.196 120.200 -0.337 0.000 2.312 95 E HA 0.656 5.006 4.350 -0.000 0.000 0.267 95 E C -1.420 175.037 176.600 -0.239 0.000 0.894 95 E CA -0.793 55.335 56.400 -0.454 0.000 0.773 95 E CB 3.063 32.234 29.700 -0.882 0.000 1.241 95 E HN 0.519 nan 8.360 nan 0.000 0.432 96 I N 1.589 122.020 120.570 -0.232 0.000 2.433 96 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 96 I C -0.576 175.351 176.117 -0.318 0.000 1.001 96 I CA -0.692 60.461 61.300 -0.246 0.000 1.119 96 I CB 1.790 39.634 38.000 -0.261 0.000 1.289 96 I HN 0.454 nan 8.210 nan 0.000 0.438 97 A N 4.910 127.557 122.820 -0.288 0.000 2.331 97 A HA 0.518 4.838 4.320 -0.000 0.000 0.320 97 A C -0.060 177.370 177.584 -0.257 0.000 1.138 97 A CA -0.519 51.369 52.037 -0.248 0.000 0.790 97 A CB 0.495 19.427 19.000 -0.114 0.000 1.206 97 A HN 0.809 nan 8.150 nan 0.000 0.470 98 H N 1.232 120.309 119.070 0.011 0.000 2.575 98 H HA 0.091 4.647 4.556 -0.000 0.000 0.267 98 H C -0.105 175.239 175.328 0.027 0.000 0.966 98 H CA 1.055 57.112 56.048 0.016 0.000 1.165 98 H CB 0.328 30.099 29.762 0.015 0.000 1.433 98 H HN 0.871 nan 8.280 nan 0.000 0.544 99 N N -2.081 116.693 118.700 0.123 0.000 2.732 99 N HA 0.245 4.985 4.740 -0.000 0.000 0.259 99 N C 1.187 176.748 175.510 0.086 0.000 1.402 99 N CA -0.268 52.846 53.050 0.107 0.000 0.829 99 N CB 0.487 39.049 38.487 0.126 0.000 1.495 99 N HN -0.151 nan 8.380 nan 0.000 0.511 100 G N -0.216 108.639 108.800 0.092 0.000 2.446 100 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 100 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 100 G C 0.845 175.801 174.900 0.094 0.000 1.168 100 G CA 0.631 45.779 45.100 0.080 0.000 0.771 100 G HN 0.499 nan 8.290 nan 0.000 0.551 101 F N 1.490 121.448 119.950 0.013 0.000 2.102 101 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 101 F C 2.425 178.231 175.800 0.009 0.000 1.105 101 F CA 1.847 59.854 58.000 0.012 0.000 1.239 101 F CB 0.019 39.026 39.000 0.013 0.000 0.991 101 F HN 0.066 nan 8.300 nan 0.000 0.474 102 D N 0.359 120.792 120.400 0.055 0.000 2.123 102 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 102 D C 2.337 178.570 176.300 -0.112 0.000 0.992 102 D CA 1.426 55.401 54.000 -0.041 0.000 0.833 102 D CB -0.441 40.373 40.800 0.023 0.000 0.954 102 D HN 0.399 nan 8.370 nan 0.000 0.455 103 A N 0.889 123.665 122.820 -0.074 0.000 1.877 103 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 103 A C 2.393 179.919 177.584 -0.097 0.000 1.186 103 A CA 2.293 54.289 52.037 -0.067 0.000 0.620 103 A CB -1.143 17.837 19.000 -0.033 0.000 0.822 103 A HN 0.312 nan 8.150 nan 0.000 0.443 104 G N 0.826 109.538 108.800 -0.146 0.000 2.459 104 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 104 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 104 G C 1.547 176.314 174.900 -0.223 0.000 1.183 104 G CA 1.499 46.490 45.100 -0.181 0.000 0.776 104 G HN 0.848 nan 8.290 nan 0.000 0.552 105 I N -1.705 118.650 120.570 -0.358 0.000 2.353 105 I HA 0.105 4.275 4.170 -0.000 0.000 0.248 105 I C 2.455 178.496 176.117 -0.127 0.000 1.119 105 I CA 1.384 62.516 61.300 -0.281 0.000 1.417 105 I CB -0.261 37.510 38.000 -0.382 0.000 1.078 105 I HN -0.009 nan 8.210 nan 0.000 0.421 106 K N 1.135 121.476 120.400 -0.099 0.000 2.148 106 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 106 K C 2.203 178.836 176.600 0.056 0.000 1.050 106 K CA 1.134 57.416 56.287 -0.008 0.000 0.942 106 K CB -0.193 32.290 32.500 -0.029 0.000 0.724 106 K HN 0.322 nan 8.250 nan 0.000 0.446 107 L N 0.791 122.018 121.223 0.006 0.000 2.079 107 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 107 L C 1.852 178.726 176.870 0.007 0.000 1.081 107 L CA 1.456 56.303 54.840 0.013 0.000 0.752 107 L CB -0.041 42.007 42.059 -0.019 0.000 0.896 107 L HN 0.079 nan 8.230 nan 0.000 0.433 108 S N -1.921 113.773 115.700 -0.009 0.000 2.421 108 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 108 S C 1.723 176.332 174.600 0.015 0.000 1.035 108 S CA 1.173 59.369 58.200 -0.008 0.000 0.953 108 S CB 0.007 63.193 63.200 -0.024 0.000 0.810 108 S HN 0.496 nan 8.310 nan 0.000 0.497 109 T N 1.555 116.130 114.554 0.035 0.000 2.852 109 T HA 0.112 4.462 4.350 -0.000 0.000 0.256 109 T C 1.399 176.185 174.700 0.143 0.000 1.038 109 T CA 0.666 62.806 62.100 0.066 0.000 1.141 109 T CB -0.335 68.562 68.868 0.049 0.000 0.869 109 T HN 0.330 nan 8.240 nan 0.000 0.439 110 F N 1.967 121.904 119.950 -0.022 0.000 2.335 110 F HA 0.175 4.702 4.527 0.000 0.000 0.296 110 F C 0.573 176.371 175.800 -0.004 0.000 1.091 110 F CA -0.007 57.987 58.000 -0.011 0.000 1.399 110 F CB -0.451 38.540 39.000 -0.015 0.000 1.067 110 F HN 0.210 nan 8.300 nan 0.000 0.520 111 E N 1.061 121.242 120.200 -0.032 0.000 2.291 111 E HA -0.188 4.162 4.350 -0.000 0.000 0.181 111 E C -2.352 174.102 176.600 -0.243 0.000 1.480 111 E CA 0.075 56.404 56.400 -0.119 0.000 0.674 111 E CB -1.807 27.829 29.700 -0.106 0.000 1.108 111 E HN 0.273 nan 8.360 nan 0.000 0.357 112 P HA 0.104 nan 4.420 nan 0.000 0.277 112 P C 0.399 177.635 177.300 -0.107 0.000 1.240 112 P CA 0.078 63.062 63.100 -0.194 0.000 0.798 112 P CB 1.415 33.124 31.700 0.016 0.000 0.979 113 A N 3.190 125.960 122.820 -0.083 0.000 1.970 113 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 113 A C 1.152 178.704 177.584 -0.053 0.000 1.170 113 A CA 1.038 53.053 52.037 -0.036 0.000 0.645 113 A CB -0.508 18.511 19.000 0.032 0.000 0.816 113 A HN 0.567 nan 8.150 nan 0.000 0.447 114 I N -0.923 119.597 120.570 -0.083 0.000 2.582 114 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 114 I C -0.561 175.507 176.117 -0.082 0.000 1.066 114 I CA -0.306 60.925 61.300 -0.115 0.000 1.053 114 I CB 2.150 40.013 38.000 -0.227 0.000 1.241 114 I HN 0.230 nan 8.210 nan 0.000 0.421 115 M N 5.600 125.159 119.600 -0.068 0.000 2.227 115 M HA 0.435 4.915 4.480 -0.000 0.000 0.335 115 M C -0.393 175.866 176.300 -0.069 0.000 1.053 115 M CA -0.343 54.928 55.300 -0.048 0.000 0.973 115 M CB 1.606 34.190 32.600 -0.027 0.000 1.623 115 M HN 0.717 nan 8.290 nan 0.000 0.434 116 T N 2.941 117.453 114.554 -0.071 0.000 2.837 116 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 116 T C -0.958 173.719 174.700 -0.038 0.000 0.984 116 T CA -0.792 61.265 62.100 -0.073 0.000 1.049 116 T CB 1.320 70.133 68.868 -0.091 0.000 0.947 116 T HN 0.632 nan 8.240 nan 0.000 0.472 117 L N 2.809 124.016 121.223 -0.028 0.000 2.406 117 L HA 0.505 4.845 4.340 -0.000 0.000 0.270 117 L C -0.903 175.972 176.870 0.009 0.000 0.982 117 L CA -0.407 54.428 54.840 -0.007 0.000 0.843 117 L CB 1.798 43.852 42.059 -0.008 0.000 1.225 117 L HN 0.867 nan 8.230 nan 0.000 0.412 118 D N 3.446 123.860 120.400 0.025 0.000 2.343 118 D HA 0.193 4.833 4.640 -0.000 0.000 0.255 118 D C 0.882 177.203 176.300 0.035 0.000 1.187 118 D CA 0.125 54.151 54.000 0.042 0.000 0.875 118 D CB 0.933 41.767 40.800 0.057 0.000 1.136 118 D HN 0.610 nan 8.370 nan 0.000 0.469 119 L N 2.416 123.660 121.223 0.035 0.000 2.591 119 L HA 0.072 4.412 4.340 -0.000 0.000 0.228 119 L C 0.844 177.730 176.870 0.027 0.000 1.133 119 L CA 0.246 55.101 54.840 0.026 0.000 0.880 119 L CB 0.067 42.138 42.059 0.021 0.000 1.033 119 L HN 0.333 nan 8.230 nan 0.000 0.450 120 S N 0.028 115.749 115.700 0.035 0.000 2.588 120 S HA 0.341 4.811 4.470 -0.000 0.000 0.245 120 S C 0.451 175.069 174.600 0.030 0.000 1.021 120 S CA -0.316 57.903 58.200 0.031 0.000 1.006 120 S CB 0.090 63.311 63.200 0.035 0.000 0.830 120 S HN 0.197 nan 8.310 nan 0.000 0.468 121 M N 3.326 122.945 119.600 0.031 0.000 2.143 121 M HA 0.215 4.695 4.480 -0.000 0.000 0.348 121 M C -1.483 174.832 176.300 0.025 0.000 1.375 121 M CA -1.979 53.340 55.300 0.032 0.000 1.124 121 M CB 0.670 33.292 32.600 0.038 0.000 1.669 121 M HN -0.067 nan 8.290 nan 0.000 0.469 122 P HA -0.139 nan 4.420 nan 0.000 0.222 122 P C 0.328 177.639 177.300 0.018 0.000 1.147 122 P CA 1.349 64.459 63.100 0.017 0.000 0.790 122 P CB 0.130 31.838 31.700 0.013 0.000 0.780 123 K N -1.373 119.040 120.400 0.023 0.000 2.358 123 K HA 0.199 4.519 4.320 -0.000 0.000 0.200 123 K C 0.260 176.877 176.600 0.029 0.000 1.030 123 K CA -0.261 56.040 56.287 0.024 0.000 1.097 123 K CB 0.502 33.018 32.500 0.026 0.000 0.862 123 K HN 0.090 nan 8.250 nan 0.000 0.534 124 L N 1.729 122.970 121.223 0.030 0.000 2.376 124 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 124 L C -1.271 175.614 176.870 0.024 0.000 0.987 124 L CA -0.482 54.376 54.840 0.031 0.000 0.828 124 L CB 1.681 43.762 42.059 0.037 0.000 1.249 124 L HN -0.080 nan 8.230 nan 0.000 0.409 125 D N 3.281 123.693 120.400 0.020 0.000 2.339 125 D HA 0.204 4.844 4.640 -0.000 0.000 0.241 125 D C 1.030 177.338 176.300 0.013 0.000 1.183 125 D CA 0.403 54.411 54.000 0.015 0.000 0.859 125 D CB 1.897 42.705 40.800 0.013 0.000 1.067 125 D HN 0.837 nan 8.370 nan 0.000 0.484 126 G N 3.664 112.471 108.800 0.011 0.000 2.450 126 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 126 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 126 G C 1.463 176.366 174.900 0.004 0.000 1.130 126 G CA 0.314 45.419 45.100 0.008 0.000 0.760 126 G HN 0.476 nan 8.290 nan 0.000 0.557 127 L N 1.005 122.230 121.223 0.002 0.000 2.093 127 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 127 L C 2.331 179.203 176.870 0.002 0.000 1.085 127 L CA 1.428 56.267 54.840 -0.000 0.000 0.755 127 L CB -0.546 41.512 42.059 -0.002 0.000 0.904 127 L HN 0.092 nan 8.230 nan 0.000 0.435 128 D N -0.941 119.463 120.400 0.006 0.000 2.117 128 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 128 D C 2.409 178.713 176.300 0.008 0.000 0.987 128 D CA 1.120 55.125 54.000 0.008 0.000 0.829 128 D CB -0.216 40.592 40.800 0.013 0.000 0.961 128 D HN 0.111 nan 8.370 nan 0.000 0.460 129 V N 1.183 121.101 119.914 0.008 0.000 2.255 129 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 129 V C 2.533 178.627 176.094 0.000 0.000 1.051 129 V CA 1.252 63.555 62.300 0.005 0.000 1.018 129 V CB -0.420 31.405 31.823 0.004 0.000 0.641 129 V HN 0.184 nan 8.190 nan 0.000 0.445 130 I N -0.621 119.949 120.570 -0.001 0.000 2.208 130 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 130 I C 2.748 178.864 176.117 -0.002 0.000 1.097 130 I CA 1.695 62.993 61.300 -0.003 0.000 1.363 130 I CB -0.427 37.570 38.000 -0.004 0.000 1.051 130 I HN 0.173 nan 8.210 nan 0.000 0.413 131 R N 0.115 120.614 120.500 -0.001 0.000 2.115 131 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 131 R C 2.491 178.792 176.300 0.001 0.000 1.111 131 R CA 1.334 57.434 56.100 0.000 0.000 0.976 131 R CB -0.117 30.184 30.300 0.001 0.000 0.870 131 R HN 0.245 nan 8.270 nan 0.000 0.445 132 S N 0.833 116.535 115.700 0.003 0.000 2.402 132 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 132 S C 1.804 176.404 174.600 -0.000 0.000 1.021 132 S CA 0.837 59.040 58.200 0.004 0.000 0.974 132 S CB -0.054 63.150 63.200 0.006 0.000 0.800 132 S HN 0.224 nan 8.310 nan 0.000 0.484 133 L N 1.074 122.295 121.223 -0.003 0.000 2.046 133 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 133 L C 2.716 179.583 176.870 -0.004 0.000 1.077 133 L CA 1.345 56.182 54.840 -0.005 0.000 0.747 133 L CB -0.433 41.622 42.059 -0.008 0.000 0.896 133 L HN 0.275 nan 8.230 nan 0.000 0.432 134 R N -0.002 120.496 120.500 -0.003 0.000 2.062 134 R HA -0.209 4.131 4.340 -0.000 0.000 0.231 134 R C 2.305 178.604 176.300 -0.001 0.000 1.136 134 R CA 1.587 57.685 56.100 -0.002 0.000 0.948 134 R CB -0.121 30.177 30.300 -0.002 0.000 0.845 134 R HN 0.208 nan 8.270 nan 0.000 0.430 135 Q N 0.400 120.201 119.800 0.000 0.000 2.167 135 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 135 Q C 1.324 177.326 176.000 0.002 0.000 0.970 135 Q CA 1.507 57.311 55.803 0.002 0.000 0.855 135 Q CB 0.056 28.796 28.738 0.004 0.000 0.911 135 Q HN 0.395 nan 8.270 nan 0.000 0.438 136 N N 0.084 118.785 118.700 0.002 0.000 2.353 136 N HA 0.024 4.764 4.740 -0.000 0.000 0.185 136 N C -0.691 174.819 175.510 -0.000 0.000 1.098 136 N CA 0.205 53.256 53.050 0.002 0.000 0.872 136 N CB 0.416 38.904 38.487 0.002 0.000 0.970 136 N HN 0.147 nan 8.380 nan 0.000 0.467 137 K N 0.175 120.574 120.400 -0.002 0.000 3.257 137 K HA -0.123 4.197 4.320 -0.000 0.000 0.270 137 K C -0.667 175.930 176.600 -0.004 0.000 0.984 137 K CA 0.035 56.320 56.287 -0.003 0.000 0.739 137 K CB -1.883 30.616 32.500 -0.001 0.000 1.351 137 K HN -0.067 nan 8.250 nan 0.000 0.463 138 V N 0.664 120.574 119.914 -0.006 0.000 2.673 138 V HA 0.001 4.121 4.120 -0.000 0.000 0.303 138 V C 2.105 178.194 176.094 -0.009 0.000 1.046 138 V CA 0.787 63.082 62.300 -0.008 0.000 1.126 138 V CB 1.057 32.873 31.823 -0.011 0.000 0.934 138 V HN 0.649 nan 8.190 nan 0.000 0.487 139 A N 4.658 127.472 122.820 -0.009 0.000 1.863 139 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 139 A C 1.945 179.522 177.584 -0.012 0.000 1.233 139 A CA 2.801 54.832 52.037 -0.009 0.000 0.655 139 A CB -0.739 18.255 19.000 -0.010 0.000 0.839 139 A HN 0.857 nan 8.150 nan 0.000 0.454 140 N N -1.278 117.413 118.700 -0.015 0.000 2.176 140 N HA 0.070 4.810 4.740 -0.000 0.000 0.187 140 N C -0.397 175.103 175.510 -0.017 0.000 1.043 140 N CA 0.884 53.923 53.050 -0.018 0.000 0.851 140 N CB -0.211 38.261 38.487 -0.025 0.000 1.018 140 N HN 0.535 nan 8.380 nan 0.000 0.436 141 Q N 0.260 120.049 119.800 -0.018 0.000 2.667 141 Q HA -0.095 4.245 4.340 -0.000 0.000 0.210 141 Q C -2.531 173.457 176.000 -0.020 0.000 1.417 141 Q CA -0.126 55.667 55.803 -0.017 0.000 0.607 141 Q CB -1.025 27.705 28.738 -0.013 0.000 0.739 141 Q HN 0.350 nan 8.270 nan 0.000 0.315 142 P HA 0.158 nan 4.420 nan 0.000 0.274 142 P C -0.421 176.861 177.300 -0.029 0.000 1.237 142 P CA -0.102 62.980 63.100 -0.029 0.000 0.793 142 P CB 0.770 32.452 31.700 -0.031 0.000 0.977 143 K N 1.124 121.503 120.400 -0.035 0.000 2.295 143 K HA 0.367 4.687 4.320 -0.000 0.000 0.270 143 K C 0.073 176.644 176.600 -0.048 0.000 1.011 143 K CA -0.261 56.004 56.287 -0.037 0.000 0.953 143 K CB 0.324 32.800 32.500 -0.040 0.000 0.956 143 K HN 0.414 nan 8.250 nan 0.000 0.477 144 I N 3.594 124.141 120.570 -0.039 0.000 2.362 144 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 144 I C -0.810 175.280 176.117 -0.045 0.000 0.994 144 I CA -1.017 60.259 61.300 -0.040 0.000 1.158 144 I CB 1.248 39.234 38.000 -0.024 0.000 1.315 144 I HN 0.299 nan 8.210 nan 0.000 0.451 145 L N 8.428 129.610 121.223 -0.068 0.000 2.262 145 L HA 0.461 4.801 4.340 -0.000 0.000 0.288 145 L C -0.479 176.358 176.870 -0.055 0.000 1.035 145 L CA -0.224 54.568 54.840 -0.080 0.000 0.820 145 L CB 1.354 43.328 42.059 -0.142 0.000 1.204 145 L HN 0.326 nan 8.230 nan 0.000 0.424 146 V N 6.161 126.067 119.914 -0.013 0.000 2.583 146 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 146 V C -0.223 175.874 176.094 0.004 0.000 1.051 146 V CA -0.355 61.951 62.300 0.009 0.000 1.010 146 V CB 1.788 33.633 31.823 0.037 0.000 0.988 146 V HN 0.532 nan 8.190 nan 0.000 0.478 147 V N 5.356 125.275 119.914 0.008 0.000 2.328 147 V HA 0.386 4.506 4.120 -0.000 0.000 0.278 147 V C 0.218 176.353 176.094 0.068 0.000 1.021 147 V CA -0.130 62.187 62.300 0.028 0.000 0.838 147 V CB 1.425 33.282 31.823 0.057 0.000 0.999 147 V HN 0.844 nan 8.190 nan 0.000 0.447 148 S N 3.384 119.138 115.700 0.089 0.000 2.565 148 S HA 0.823 5.293 4.470 -0.000 0.000 0.290 148 S C 0.543 175.194 174.600 0.086 0.000 1.150 148 S CA 0.231 58.478 58.200 0.078 0.000 1.058 148 S CB 1.642 64.887 63.200 0.075 0.000 1.032 148 S HN 0.909 nan 8.310 nan 0.000 0.510 149 G N 2.089 110.924 108.800 0.058 0.000 3.392 149 G HA2 0.334 4.294 3.960 -0.000 0.000 0.188 149 G HA3 0.334 4.294 3.960 -0.000 0.000 0.188 149 G C 0.622 175.544 174.900 0.037 0.000 1.485 149 G CA -0.457 44.674 45.100 0.052 0.000 0.943 149 G HN 0.643 nan 8.290 nan 0.000 0.627 150 L N 0.189 121.427 121.223 0.025 0.000 2.313 150 L HA 0.142 4.482 4.340 -0.000 0.000 0.214 150 L C 0.623 177.497 176.870 0.007 0.000 1.119 150 L CA 0.429 55.279 54.840 0.017 0.000 0.809 150 L CB 0.040 42.107 42.059 0.013 0.000 0.933 150 L HN 0.215 nan 8.230 nan 0.000 0.449 151 D N 0.735 121.137 120.400 0.004 0.000 2.422 151 D HA 0.055 4.695 4.640 -0.000 0.000 0.227 151 D C 0.752 177.039 176.300 -0.021 0.000 1.190 151 D CA 0.119 54.115 54.000 -0.007 0.000 0.905 151 D CB 1.117 41.914 40.800 -0.005 0.000 1.034 151 D HN 0.083 nan 8.370 nan 0.000 0.507 152 K N 1.562 121.945 120.400 -0.029 0.000 2.228 152 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 152 K C 1.883 178.446 176.600 -0.062 0.000 1.051 152 K CA 0.640 56.895 56.287 -0.054 0.000 0.960 152 K CB 0.293 32.764 32.500 -0.048 0.000 0.743 152 K HN 0.301 nan 8.250 nan 0.000 0.458 153 A N 1.545 124.340 122.820 -0.042 0.000 1.898 153 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 153 A C 2.040 179.600 177.584 -0.040 0.000 1.181 153 A CA 1.675 53.688 52.037 -0.039 0.000 0.620 153 A CB -0.306 18.678 19.000 -0.026 0.000 0.819 153 A HN 0.101 nan 8.150 nan 0.000 0.442 154 K N -0.065 120.315 120.400 -0.033 0.000 2.057 154 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 154 K C 1.844 178.418 176.600 -0.044 0.000 1.049 154 K CA 1.380 57.650 56.287 -0.029 0.000 0.931 154 K CB -0.499 31.991 32.500 -0.017 0.000 0.714 154 K HN 0.465 nan 8.250 nan 0.000 0.440 155 L N 0.374 121.559 121.223 -0.063 0.000 1.970 155 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 155 L C 2.464 179.257 176.870 -0.129 0.000 1.071 155 L CA 1.962 56.739 54.840 -0.105 0.000 0.751 155 L CB -0.470 41.494 42.059 -0.158 0.000 0.889 155 L HN 0.351 nan 8.230 nan 0.000 0.432 156 Q N -0.121 119.604 119.800 -0.126 0.000 2.096 156 Q HA -0.317 4.023 4.340 -0.000 0.000 0.204 156 Q C 2.080 178.037 176.000 -0.071 0.000 0.982 156 Q CA 2.309 58.045 55.803 -0.111 0.000 0.850 156 Q CB -0.320 28.364 28.738 -0.089 0.000 0.901 156 Q HN 0.497 nan 8.270 nan 0.000 0.422 157 Q N -0.507 119.261 119.800 -0.053 0.000 2.084 157 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 157 Q C 1.868 177.850 176.000 -0.031 0.000 0.978 157 Q CA 1.996 57.778 55.803 -0.035 0.000 0.844 157 Q CB -0.711 28.011 28.738 -0.027 0.000 0.898 157 Q HN 0.461 nan 8.270 nan 0.000 0.426 158 A N -0.665 122.135 122.820 -0.034 0.000 1.908 158 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 158 A C 2.255 179.826 177.584 -0.022 0.000 1.181 158 A CA 1.779 53.802 52.037 -0.024 0.000 0.627 158 A CB -0.869 18.117 19.000 -0.022 0.000 0.818 158 A HN 0.278 nan 8.150 nan 0.000 0.445 159 V N -0.351 119.542 119.914 -0.035 0.000 2.307 159 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 159 V C 2.717 178.802 176.094 -0.016 0.000 1.045 159 V CA 2.426 64.712 62.300 -0.023 0.000 1.024 159 V CB -1.284 30.512 31.823 -0.044 0.000 0.651 159 V HN 0.611 nan 8.190 nan 0.000 0.449 160 T N -0.773 113.767 114.554 -0.023 0.000 2.867 160 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 160 T C 1.794 176.487 174.700 -0.011 0.000 1.057 160 T CA 1.490 63.581 62.100 -0.016 0.000 1.136 160 T CB -0.146 68.710 68.868 -0.020 0.000 0.874 160 T HN 0.503 nan 8.240 nan 0.000 0.466 161 E N -0.209 119.984 120.200 -0.012 0.000 2.299 161 E HA 0.150 4.500 4.350 -0.000 0.000 0.193 161 E C 1.708 178.304 176.600 -0.006 0.000 0.998 161 E CA 0.640 57.035 56.400 -0.009 0.000 0.851 161 E CB 0.163 29.857 29.700 -0.009 0.000 0.795 161 E HN 0.542 nan 8.360 nan 0.000 0.492 162 G N -0.568 108.229 108.800 -0.006 0.000 3.897 162 G HA2 0.003 3.963 3.960 -0.000 0.000 0.207 162 G HA3 0.003 3.963 3.960 -0.000 0.000 0.207 162 G C 0.108 175.007 174.900 -0.002 0.000 0.872 162 G CA -0.188 44.910 45.100 -0.004 0.000 0.872 162 G HN 0.328 nan 8.290 nan 0.000 0.442 163 A N 0.949 123.768 122.820 -0.001 0.000 2.531 163 A HA 0.457 4.777 4.320 -0.000 0.000 0.236 163 A C 0.896 178.489 177.584 0.015 0.000 1.062 163 A CA 1.054 53.094 52.037 0.005 0.000 0.760 163 A CB 0.198 19.204 19.000 0.011 0.000 0.995 163 A HN 0.241 nan 8.150 nan 0.000 0.501 164 D N -0.061 120.345 120.400 0.010 0.000 2.355 164 D HA 0.090 4.730 4.640 -0.000 0.000 0.206 164 D C -0.149 176.165 176.300 0.023 0.000 1.010 164 D CA 0.735 54.741 54.000 0.009 0.000 0.875 164 D CB 0.491 41.285 40.800 -0.010 0.000 0.966 164 D HN 0.644 nan 8.370 nan 0.000 0.512 165 D N -1.304 119.117 120.400 0.035 0.000 2.792 165 D HA 0.183 4.823 4.640 -0.000 0.000 0.335 165 D C -1.614 174.754 176.300 0.113 0.000 1.353 165 D CA -0.606 53.424 54.000 0.051 0.000 0.839 165 D CB 1.230 41.985 40.800 -0.075 0.000 1.396 165 D HN -0.048 nan 8.370 nan 0.000 0.479 166 Y N -1.032 119.219 120.300 -0.081 0.000 2.597 166 Y HA 0.762 5.312 4.550 -0.000 0.000 0.340 166 Y C -1.867 173.959 175.900 -0.123 0.000 1.097 166 Y CA -1.097 56.950 58.100 -0.088 0.000 1.037 166 Y CB 1.493 39.920 38.460 -0.056 0.000 1.305 166 Y HN 0.339 nan 8.280 nan 0.000 0.463 167 L N 2.372 123.565 121.223 -0.051 0.000 2.431 167 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 167 L C -1.312 175.565 176.870 0.011 0.000 0.978 167 L CA -0.821 53.902 54.840 -0.195 0.000 0.822 167 L CB 2.483 44.239 42.059 -0.506 0.000 1.310 167 L HN 0.813 nan 8.230 nan 0.000 0.409 168 E N 2.999 123.247 120.200 0.080 0.000 2.227 168 E HA 0.264 4.614 4.350 -0.000 0.000 0.282 168 E C -0.945 175.827 176.600 0.286 0.000 1.015 168 E CA -0.301 56.204 56.400 0.175 0.000 0.823 168 E CB 1.317 31.109 29.700 0.154 0.000 1.081 168 E HN 0.239 nan 8.360 nan 0.000 0.396 169 K N 3.916 124.466 120.400 0.250 0.000 2.276 169 K HA 0.281 4.601 4.320 -0.000 0.000 0.283 169 K C -2.093 174.568 176.600 0.102 0.000 1.044 169 K CA -1.604 54.804 56.287 0.203 0.000 0.944 169 K CB 0.509 33.090 32.500 0.134 0.000 1.012 169 K HN 0.356 nan 8.250 nan 0.000 0.472 170 P HA 0.279 nan 4.420 nan 0.000 0.286 170 P C -1.157 176.174 177.300 0.052 0.000 1.261 170 P CA -0.533 62.549 63.100 -0.029 0.000 0.821 170 P CB 0.486 32.140 31.700 -0.077 0.000 1.013 171 F N -0.734 119.214 119.950 -0.003 0.000 2.593 171 F HA 0.701 5.228 4.527 0.000 0.000 0.320 171 F C -0.177 175.616 175.800 -0.011 0.000 1.060 171 F CA -1.311 56.683 58.000 -0.010 0.000 0.940 171 F CB 0.903 39.892 39.000 -0.019 0.000 1.268 171 F HN 0.217 nan 8.300 nan 0.000 0.475 172 D N -0.154 120.368 120.400 0.202 0.000 2.529 172 D HA 0.182 4.822 4.640 -0.000 0.000 0.273 172 D C 0.676 177.103 176.300 0.211 0.000 1.197 172 D CA -0.535 53.532 54.000 0.112 0.000 1.070 172 D CB 0.161 40.998 40.800 0.061 0.000 1.134 172 D HN 0.572 nan 8.370 nan 0.000 0.590 173 N N -0.065 118.706 118.700 0.118 0.000 2.188 173 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 173 N C 0.688 176.250 175.510 0.087 0.000 1.018 173 N CA 1.233 54.351 53.050 0.113 0.000 0.858 173 N CB -0.554 37.976 38.487 0.072 0.000 0.989 173 N HN 0.387 nan 8.380 nan 0.000 0.426 174 D N 0.926 121.370 120.400 0.075 0.000 2.117 174 D HA -0.007 4.633 4.640 -0.000 0.000 0.198 174 D C 1.892 178.209 176.300 0.028 0.000 0.982 174 D CA 1.492 55.525 54.000 0.054 0.000 0.828 174 D CB -0.296 40.535 40.800 0.052 0.000 0.967 174 D HN 0.430 nan 8.370 nan 0.000 0.464 175 A N 1.102 123.948 122.820 0.044 0.000 1.902 175 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 175 A C 2.195 179.710 177.584 -0.115 0.000 1.181 175 A CA 1.045 53.075 52.037 -0.010 0.000 0.623 175 A CB -0.701 18.330 19.000 0.052 0.000 0.818 175 A HN 0.238 nan 8.150 nan 0.000 0.443 176 L N -0.174 120.991 121.223 -0.095 0.000 1.994 176 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 176 L C 2.296 179.037 176.870 -0.214 0.000 1.071 176 L CA 1.771 56.479 54.840 -0.220 0.000 0.745 176 L CB -0.517 41.484 42.059 -0.096 0.000 0.892 176 L HN 0.395 nan 8.230 nan 0.000 0.431 177 L N -0.531 120.598 121.223 -0.157 0.000 2.046 177 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 177 L C 2.309 178.967 176.870 -0.353 0.000 1.077 177 L CA 1.359 56.021 54.840 -0.297 0.000 0.747 177 L CB -0.936 41.055 42.059 -0.114 0.000 0.896 177 L HN 0.322 nan 8.230 nan 0.000 0.432 178 D N -0.187 120.141 120.400 -0.120 0.000 2.104 178 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 178 D C 2.371 178.615 176.300 -0.093 0.000 0.994 178 D CA 1.025 55.002 54.000 -0.039 0.000 0.830 178 D CB -0.140 40.644 40.800 -0.026 0.000 0.959 178 D HN 0.125 nan 8.370 nan 0.000 0.452 179 R N 0.286 120.685 120.500 -0.170 0.000 2.075 179 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 179 R C 2.277 178.467 176.300 -0.183 0.000 1.126 179 R CA 0.367 56.352 56.100 -0.190 0.000 0.963 179 R CB -0.718 29.427 30.300 -0.257 0.000 0.858 179 R HN 0.285 nan 8.270 nan 0.000 0.435 180 I N 0.427 120.842 120.570 -0.257 0.000 2.142 180 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 180 I C 2.123 178.173 176.117 -0.111 0.000 1.078 180 I CA 1.560 62.684 61.300 -0.293 0.000 1.343 180 I CB -1.371 36.354 38.000 -0.459 0.000 1.046 180 I HN 0.270 nan 8.210 nan 0.000 0.405 181 H N -0.263 118.832 119.070 0.041 0.000 2.421 181 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 181 H C 1.896 177.254 175.328 0.050 0.000 1.087 181 H CA 1.227 57.337 56.048 0.103 0.000 1.330 181 H CB -0.003 29.820 29.762 0.101 0.000 1.388 181 H HN 0.285 nan 8.280 nan 0.000 0.526 182 D N 0.488 120.953 120.400 0.107 0.000 2.178 182 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 182 D C 1.902 178.218 176.300 0.027 0.000 0.980 182 D CA 0.665 54.692 54.000 0.045 0.000 0.842 182 D CB -0.027 40.767 40.800 -0.009 0.000 0.948 182 D HN 0.307 nan 8.370 nan 0.000 0.472 183 L N -0.293 120.933 121.223 0.006 0.000 2.156 183 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 183 L C 1.902 178.792 176.870 0.035 0.000 1.095 183 L CA 0.627 55.463 54.840 -0.006 0.000 0.770 183 L CB -0.097 41.926 42.059 -0.060 0.000 0.914 183 L HN 0.081 nan 8.230 nan 0.000 0.439 184 V N -4.343 115.626 119.914 0.092 0.000 3.421 184 V HA 0.225 4.345 4.120 -0.000 0.000 0.316 184 V C 0.824 176.982 176.094 0.107 0.000 1.347 184 V CA -0.459 61.921 62.300 0.134 0.000 1.183 184 V CB -0.970 31.018 31.823 0.276 0.000 1.092 184 V HN 0.224 nan 8.190 nan 0.000 0.433 185 N N 0.000 118.747 118.700 0.078 0.000 1.763 185 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 185 N CA 0.000 53.082 53.050 0.053 0.000 0.885 185 N CB 0.000 38.513 38.487 0.042 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667