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_C 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 0.000 174.541 174.600 -0.098 0.000 1.055 67 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 67 S CB 0.000 63.167 63.200 -0.054 0.000 0.593 68 K N 3.822 124.126 120.400 -0.161 0.000 3.095 68 K HA 0.294 4.614 4.320 0.000 0.000 0.220 68 K C -0.098 176.552 176.600 0.085 0.000 1.216 68 K CA -0.217 55.892 56.287 -0.297 0.000 1.167 68 K CB 0.381 32.576 32.500 -0.508 0.000 1.199 68 K HN 0.517 nan 8.250 nan 0.000 0.458 69 R N 0.853 121.435 120.500 0.136 0.000 2.445 69 R HA 0.530 4.870 4.340 0.000 0.000 0.308 69 R C -0.540 175.872 176.300 0.187 0.000 0.961 69 R CA -0.585 55.536 56.100 0.035 0.000 0.862 69 R CB 1.936 31.874 30.300 -0.603 0.000 1.144 69 R HN 0.155 nan 8.270 nan 0.000 0.447 70 I N 3.139 123.935 120.570 0.376 0.000 2.569 70 I HA 0.310 4.480 4.170 0.000 0.000 0.290 70 I C -1.728 174.585 176.117 0.327 0.000 1.088 70 I CA -1.233 60.216 61.300 0.248 0.000 1.047 70 I CB 1.826 39.844 38.000 0.031 0.000 1.237 70 I HN 0.465 nan 8.210 nan 0.000 0.421 71 L N 8.656 130.001 121.223 0.202 0.000 2.265 71 L HA 0.529 4.869 4.340 0.000 0.000 0.289 71 L C -1.129 175.758 176.870 0.029 0.000 1.033 71 L CA -0.298 54.623 54.840 0.134 0.000 0.814 71 L CB 1.501 43.645 42.059 0.143 0.000 1.203 71 L HN 0.402 nan 8.230 nan 0.000 0.423 72 V N 6.357 126.267 119.914 -0.006 0.000 2.385 72 V HA 0.357 4.477 4.120 0.000 0.000 0.269 72 V C -0.203 175.875 176.094 -0.027 0.000 1.043 72 V CA -0.540 61.748 62.300 -0.020 0.000 0.906 72 V CB 1.380 33.193 31.823 -0.018 0.000 0.995 72 V HN 0.509 nan 8.190 nan 0.000 0.467 73 V N 4.609 124.516 119.914 -0.011 0.000 2.334 73 V HA 0.615 4.735 4.120 0.000 0.000 0.281 73 V C -0.535 175.576 176.094 0.028 0.000 1.016 73 V CA -0.255 62.043 62.300 -0.002 0.000 0.832 73 V CB 1.416 33.239 31.823 -0.001 0.000 0.999 73 V HN 0.921 nan 8.190 nan 0.000 0.439 74 D N 2.634 123.069 120.400 0.058 0.000 2.836 74 D HA 0.176 4.816 4.640 0.000 0.000 0.215 74 D C 0.247 176.643 176.300 0.160 0.000 1.255 74 D CA -0.346 53.708 54.000 0.090 0.000 0.822 74 D CB 2.436 43.287 40.800 0.085 0.000 1.656 74 D HN 0.575 nan 8.370 nan 0.000 0.511 75 D N 1.171 121.640 120.400 0.116 0.000 2.249 75 D HA -0.100 4.540 4.640 0.000 0.000 0.205 75 D C 0.263 176.581 176.300 0.029 0.000 0.962 75 D CA 0.106 54.167 54.000 0.102 0.000 0.860 75 D CB 0.080 40.913 40.800 0.055 0.000 0.955 75 D HN 0.242 nan 8.370 nan 0.000 0.505 76 D N 1.084 121.508 120.400 0.039 0.000 2.348 76 D HA -0.000 4.640 4.640 0.000 0.000 0.259 76 D C 1.094 177.408 176.300 0.023 0.000 1.296 76 D CA 0.080 54.087 54.000 0.011 0.000 0.931 76 D CB 0.922 41.734 40.800 0.021 0.000 1.067 76 D HN 0.131 nan 8.370 nan 0.000 0.503 77 Q N 2.627 122.405 119.800 -0.036 0.000 2.172 77 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 77 Q C 1.789 177.800 176.000 0.019 0.000 0.964 77 Q CA 1.149 56.946 55.803 -0.010 0.000 0.855 77 Q CB 0.074 28.731 28.738 -0.135 0.000 0.918 77 Q HN 0.585 nan 8.270 nan 0.000 0.444 78 A N 0.836 123.654 122.820 -0.004 0.000 1.930 78 A HA -0.162 4.158 4.320 0.000 0.000 0.217 78 A C 2.029 179.615 177.584 0.004 0.000 1.175 78 A CA 1.282 53.317 52.037 -0.003 0.000 0.627 78 A CB -0.305 18.687 19.000 -0.013 0.000 0.815 78 A HN 0.311 nan 8.150 nan 0.000 0.443 79 M N 0.084 119.691 119.600 0.011 0.000 2.156 79 M HA 0.137 4.617 4.480 0.000 0.000 0.264 79 M C 2.118 178.440 176.300 0.036 0.000 1.067 79 M CA 1.641 56.951 55.300 0.017 0.000 1.131 79 M CB -0.580 32.036 32.600 0.027 0.000 1.368 79 M HN 0.318 nan 8.290 nan 0.000 0.416 80 A N -0.120 122.733 122.820 0.056 0.000 1.933 80 A HA 0.070 4.390 4.320 0.000 0.000 0.218 80 A C 2.351 179.962 177.584 0.046 0.000 1.175 80 A CA 1.933 54.008 52.037 0.064 0.000 0.628 80 A CB -1.388 17.676 19.000 0.106 0.000 0.814 80 A HN 0.634 nan 8.150 nan 0.000 0.444 81 A N -0.161 122.685 122.820 0.044 0.000 1.898 81 A HA 0.200 4.520 4.320 0.000 0.000 0.216 81 A C 2.486 180.080 177.584 0.015 0.000 1.181 81 A CA 1.924 53.978 52.037 0.028 0.000 0.620 81 A CB -0.954 18.061 19.000 0.025 0.000 0.819 81 A HN 1.029 nan 8.150 nan 0.000 0.442 82 A N -0.106 122.720 122.820 0.010 0.000 1.933 82 A HA -0.061 4.259 4.320 0.000 0.000 0.218 82 A C 2.098 179.685 177.584 0.005 0.000 1.175 82 A CA 1.504 53.540 52.037 -0.002 0.000 0.628 82 A CB -0.568 18.421 19.000 -0.018 0.000 0.814 82 A HN 0.502 nan 8.150 nan 0.000 0.444 83 I N -0.823 119.760 120.570 0.020 0.000 2.252 83 I HA -0.227 3.943 4.170 0.000 0.000 0.245 83 I C 2.531 178.656 176.117 0.014 0.000 1.102 83 I CA 1.613 62.932 61.300 0.032 0.000 1.385 83 I CB -0.329 37.703 38.000 0.053 0.000 1.064 83 I HN 0.501 nan 8.210 nan 0.000 0.414 84 E N 1.306 121.514 120.200 0.014 0.000 2.085 84 E HA -0.300 4.050 4.350 0.000 0.000 0.194 84 E C 2.392 179.003 176.600 0.018 0.000 0.994 84 E CA 1.338 57.746 56.400 0.014 0.000 0.801 84 E CB -0.021 29.685 29.700 0.010 0.000 0.743 84 E HN 0.283 nan 8.360 nan 0.000 0.453 85 R N -0.017 120.490 120.500 0.012 0.000 2.091 85 R HA -0.146 4.194 4.340 0.000 0.000 0.238 85 R C 2.332 178.636 176.300 0.008 0.000 1.136 85 R CA 1.549 57.654 56.100 0.008 0.000 0.959 85 R CB -0.124 30.177 30.300 0.003 0.000 0.856 85 R HN 0.123 nan 8.270 nan 0.000 0.437 86 V N 1.206 121.125 119.914 0.009 0.000 2.295 86 V HA -0.250 3.870 4.120 0.000 0.000 0.246 86 V C 2.329 178.438 176.094 0.024 0.000 1.049 86 V CA 1.671 63.978 62.300 0.013 0.000 1.024 86 V CB -0.395 31.436 31.823 0.013 0.000 0.648 86 V HN 0.330 nan 8.190 nan 0.000 0.447 87 L N -0.696 120.539 121.223 0.020 0.000 2.093 87 L HA -0.094 4.246 4.340 0.000 0.000 0.208 87 L C 2.680 179.646 176.870 0.159 0.000 1.085 87 L CA 1.188 56.061 54.840 0.054 0.000 0.755 87 L CB -0.563 41.488 42.059 -0.013 0.000 0.904 87 L HN 0.220 nan 8.230 nan 0.000 0.435 88 K N 0.172 120.624 120.400 0.087 0.000 2.097 88 K HA -0.123 4.197 4.320 0.000 0.000 0.206 88 K C 2.166 178.735 176.600 -0.051 0.000 1.049 88 K CA 1.144 57.465 56.287 0.056 0.000 0.933 88 K CB -0.233 32.285 32.500 0.030 0.000 0.717 88 K HN 0.284 nan 8.250 nan 0.000 0.442 89 R N 0.736 121.198 120.500 -0.063 0.000 2.148 89 R HA -0.114 4.226 4.340 0.000 0.000 0.227 89 R C 1.026 177.185 176.300 -0.237 0.000 1.103 89 R CA 1.079 57.084 56.100 -0.158 0.000 0.983 89 R CB -0.078 30.187 30.300 -0.059 0.000 0.874 89 R HN 0.122 nan 8.270 nan 0.000 0.451 90 D N -0.777 119.619 120.400 -0.006 0.000 2.336 90 D HA -0.014 4.626 4.640 0.000 0.000 0.228 90 D C -0.644 175.814 176.300 0.264 0.000 1.120 90 D CA 0.081 54.200 54.000 0.198 0.000 0.839 90 D CB -0.099 40.925 40.800 0.373 0.000 0.932 90 D HN 0.232 nan 8.370 nan 0.000 0.509 91 H N -3.124 116.039 119.070 0.154 0.000 2.862 91 H HA -0.178 4.378 4.556 0.000 0.000 0.290 91 H C -0.714 174.583 175.328 -0.051 0.000 1.211 91 H CA 0.627 56.695 56.048 0.033 0.000 1.140 91 H CB -2.145 27.592 29.762 -0.041 0.000 1.341 91 H HN 0.252 nan 8.280 nan 0.000 0.392 92 W N 0.924 122.280 121.300 0.094 0.000 2.381 92 W HA 0.417 5.077 4.660 0.000 0.000 0.329 92 W C 0.657 177.236 176.519 0.099 0.000 1.157 92 W CA -0.453 56.943 57.345 0.085 0.000 1.240 92 W CB 0.739 30.230 29.460 0.051 0.000 1.199 92 W HN 0.185 nan 8.180 nan 0.000 0.579 93 Q N 1.762 121.777 119.800 0.358 0.000 2.294 93 Q HA 0.454 4.794 4.340 0.000 0.000 0.257 93 Q C -1.065 175.224 176.000 0.482 0.000 0.955 93 Q CA -0.243 55.778 55.803 0.362 0.000 0.936 93 Q CB 0.829 29.782 28.738 0.358 0.000 1.188 93 Q HN 0.359 nan 8.270 nan 0.000 0.420 94 V N 3.762 123.839 119.914 0.271 0.000 2.628 94 V HA 0.488 4.608 4.120 0.000 0.000 0.306 94 V C -0.445 175.529 176.094 -0.201 0.000 1.045 94 V CA -0.759 61.616 62.300 0.125 0.000 0.905 94 V CB 1.867 33.732 31.823 0.070 0.000 0.997 94 V HN 0.814 nan 8.190 nan 0.000 0.436 95 E N 3.166 123.168 120.200 -0.331 0.000 2.288 95 E HA 0.654 5.004 4.350 0.000 0.000 0.268 95 E C -1.446 175.026 176.600 -0.213 0.000 0.885 95 E CA -0.786 55.352 56.400 -0.435 0.000 0.767 95 E CB 3.152 32.367 29.700 -0.808 0.000 1.220 95 E HN 0.514 nan 8.360 nan 0.000 0.427 96 I N 1.454 121.898 120.570 -0.211 0.000 2.474 96 I HA 0.525 4.695 4.170 0.000 0.000 0.294 96 I C -0.579 175.359 176.117 -0.300 0.000 1.005 96 I CA -0.658 60.519 61.300 -0.206 0.000 1.113 96 I CB 1.842 39.734 38.000 -0.181 0.000 1.289 96 I HN 0.462 nan 8.210 nan 0.000 0.436 97 A N 4.563 127.225 122.820 -0.263 0.000 2.330 97 A HA 0.536 4.856 4.320 0.000 0.000 0.313 97 A C -0.106 177.345 177.584 -0.221 0.000 1.124 97 A CA -0.548 51.338 52.037 -0.252 0.000 0.774 97 A CB 0.498 19.432 19.000 -0.109 0.000 1.198 97 A HN 0.814 nan 8.150 nan 0.000 0.465 98 H N 1.215 120.294 119.070 0.014 0.000 2.592 98 H HA 0.080 4.636 4.556 0.000 0.000 0.265 98 H C 0.008 175.353 175.328 0.028 0.000 0.955 98 H CA 1.104 57.163 56.048 0.018 0.000 1.175 98 H CB 0.273 30.044 29.762 0.016 0.000 1.433 98 H HN 0.854 nan 8.280 nan 0.000 0.537 99 N N -1.673 117.099 118.700 0.119 0.000 2.525 99 N HA 0.282 5.022 4.740 0.000 0.000 0.270 99 N C 1.211 176.773 175.510 0.087 0.000 1.321 99 N CA -0.285 52.829 53.050 0.107 0.000 0.797 99 N CB 0.914 39.476 38.487 0.126 0.000 1.529 99 N HN -0.141 nan 8.380 nan 0.000 0.491 100 G N 0.001 108.855 108.800 0.091 0.000 2.476 100 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 100 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 100 G C 0.850 175.805 174.900 0.091 0.000 1.164 100 G CA 0.698 45.846 45.100 0.079 0.000 0.768 100 G HN 0.541 nan 8.290 nan 0.000 0.560 101 F N 1.503 121.460 119.950 0.011 0.000 2.075 101 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 101 F C 2.344 178.147 175.800 0.005 0.000 1.113 101 F CA 2.082 60.087 58.000 0.009 0.000 1.218 101 F CB -0.225 38.781 39.000 0.010 0.000 0.984 101 F HN 0.225 nan 8.300 nan 0.000 0.472 102 D N 0.105 120.552 120.400 0.078 0.000 2.123 102 D HA -0.209 4.431 4.640 0.000 0.000 0.196 102 D C 2.205 178.442 176.300 -0.106 0.000 0.992 102 D CA 1.482 55.466 54.000 -0.027 0.000 0.833 102 D CB -0.349 40.471 40.800 0.034 0.000 0.954 102 D HN 0.341 nan 8.370 nan 0.000 0.455 103 A N -0.049 122.730 122.820 -0.068 0.000 1.902 103 A HA -0.002 4.318 4.320 0.000 0.000 0.217 103 A C 2.387 179.917 177.584 -0.089 0.000 1.181 103 A CA 2.059 54.059 52.037 -0.061 0.000 0.623 103 A CB -1.304 17.680 19.000 -0.027 0.000 0.818 103 A HN 0.361 nan 8.150 nan 0.000 0.443 104 G N 0.044 108.760 108.800 -0.141 0.000 2.421 104 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 104 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 104 G C 1.399 176.165 174.900 -0.223 0.000 1.171 104 G CA 1.172 46.166 45.100 -0.177 0.000 0.775 104 G HN 0.354 nan 8.290 nan 0.000 0.543 105 I N 0.965 121.325 120.570 -0.350 0.000 2.142 105 I HA -0.081 4.089 4.170 0.000 0.000 0.240 105 I C 2.595 178.639 176.117 -0.122 0.000 1.078 105 I CA 1.234 62.365 61.300 -0.282 0.000 1.343 105 I CB -1.026 36.765 38.000 -0.348 0.000 1.046 105 I HN 0.185 nan 8.210 nan 0.000 0.405 106 K N 0.475 120.822 120.400 -0.090 0.000 2.209 106 K HA -0.150 4.170 4.320 0.000 0.000 0.204 106 K C 2.159 178.794 176.600 0.059 0.000 1.048 106 K CA 0.814 57.100 56.287 -0.001 0.000 0.940 106 K CB -0.243 32.246 32.500 -0.017 0.000 0.729 106 K HN 0.214 nan 8.250 nan 0.000 0.451 107 L N 0.534 121.763 121.223 0.009 0.000 2.081 107 L HA -0.266 4.074 4.340 0.000 0.000 0.212 107 L C 1.859 178.734 176.870 0.008 0.000 1.080 107 L CA 1.387 56.234 54.840 0.012 0.000 0.754 107 L CB -0.025 42.022 42.059 -0.019 0.000 0.893 107 L HN 0.101 nan 8.230 nan 0.000 0.433 108 S N -2.266 113.430 115.700 -0.007 0.000 2.470 108 S HA -0.041 4.429 4.470 0.000 0.000 0.222 108 S C 1.729 176.340 174.600 0.018 0.000 1.024 108 S CA 0.928 59.125 58.200 -0.005 0.000 0.931 108 S CB 0.294 63.480 63.200 -0.023 0.000 0.791 108 S HN 0.438 nan 8.310 nan 0.000 0.513 109 T N 1.312 115.889 114.554 0.038 0.000 2.809 109 T HA 0.103 4.453 4.350 0.000 0.000 0.260 109 T C 1.284 176.078 174.700 0.157 0.000 1.039 109 T CA 0.818 62.960 62.100 0.071 0.000 1.141 109 T CB -0.238 68.659 68.868 0.049 0.000 0.869 109 T HN 0.353 nan 8.240 nan 0.000 0.437 110 F N 1.512 121.450 119.950 -0.020 0.000 2.530 110 F HA 0.268 4.795 4.527 -0.000 0.000 0.292 110 F C 0.546 176.346 175.800 0.001 0.000 1.109 110 F CA -0.273 57.723 58.000 -0.007 0.000 1.450 110 F CB -0.184 38.811 39.000 -0.007 0.000 1.114 110 F HN 0.154 nan 8.300 nan 0.000 0.560 111 E N 1.362 121.558 120.200 -0.008 0.000 2.273 111 E HA -0.193 4.157 4.350 0.000 0.000 0.177 111 E C -2.367 174.117 176.600 -0.192 0.000 1.511 111 E CA -0.018 56.329 56.400 -0.089 0.000 0.675 111 E CB -1.553 28.096 29.700 -0.085 0.000 1.094 111 E HN 0.251 nan 8.360 nan 0.000 0.348 112 P HA 0.094 nan 4.420 nan 0.000 0.277 112 P C 0.381 177.646 177.300 -0.058 0.000 1.240 112 P CA 0.065 63.077 63.100 -0.146 0.000 0.798 112 P CB 1.395 33.117 31.700 0.037 0.000 0.979 113 A N 2.960 125.770 122.820 -0.016 0.000 1.929 113 A HA 0.076 4.396 4.320 0.000 0.000 0.216 113 A C 1.168 178.770 177.584 0.029 0.000 1.176 113 A CA 1.089 53.147 52.037 0.035 0.000 0.628 113 A CB -0.577 18.493 19.000 0.116 0.000 0.816 113 A HN 0.563 nan 8.150 nan 0.000 0.444 114 I N -0.873 119.709 120.570 0.020 0.000 2.545 114 I HA 0.408 4.578 4.170 0.000 0.000 0.292 114 I C -0.481 175.622 176.117 -0.023 0.000 1.040 114 I CA -0.295 60.983 61.300 -0.035 0.000 1.068 114 I CB 2.100 40.020 38.000 -0.134 0.000 1.251 114 I HN 0.250 nan 8.210 nan 0.000 0.424 115 M N 5.671 125.254 119.600 -0.029 0.000 2.227 115 M HA 0.424 4.904 4.480 0.000 0.000 0.335 115 M C -0.442 175.829 176.300 -0.048 0.000 1.053 115 M CA -0.377 54.911 55.300 -0.019 0.000 0.973 115 M CB 1.603 34.200 32.600 -0.005 0.000 1.623 115 M HN 0.720 nan 8.290 nan 0.000 0.434 116 T N 2.909 117.431 114.554 -0.053 0.000 2.845 116 T HA 0.627 4.977 4.350 0.000 0.000 0.288 116 T C -0.910 173.770 174.700 -0.033 0.000 0.980 116 T CA -0.789 61.273 62.100 -0.064 0.000 1.071 116 T CB 1.353 70.172 68.868 -0.081 0.000 0.941 116 T HN 0.641 nan 8.240 nan 0.000 0.487 117 L N 2.556 123.762 121.223 -0.029 0.000 2.441 117 L HA 0.538 4.878 4.340 0.000 0.000 0.270 117 L C -0.915 175.955 176.870 0.000 0.000 0.973 117 L CA -0.415 54.420 54.840 -0.009 0.000 0.842 117 L CB 1.959 44.014 42.059 -0.007 0.000 1.239 117 L HN 0.883 nan 8.230 nan 0.000 0.406 118 D N 3.161 123.572 120.400 0.017 0.000 2.350 118 D HA 0.240 4.880 4.640 0.000 0.000 0.249 118 D C 0.757 177.073 176.300 0.027 0.000 1.119 118 D CA 0.043 54.062 54.000 0.031 0.000 0.886 118 D CB 1.016 41.845 40.800 0.048 0.000 1.195 118 D HN 0.648 nan 8.370 nan 0.000 0.437 119 L N 2.297 123.537 121.223 0.027 0.000 2.592 119 L HA 0.120 4.460 4.340 0.000 0.000 0.227 119 L C 0.847 177.731 176.870 0.023 0.000 1.127 119 L CA 0.159 55.012 54.840 0.020 0.000 0.884 119 L CB 0.183 42.251 42.059 0.014 0.000 1.065 119 L HN 0.343 nan 8.230 nan 0.000 0.457 120 S N -0.084 115.634 115.700 0.030 0.000 2.664 120 S HA 0.332 4.802 4.470 0.000 0.000 0.245 120 S C 0.538 175.154 174.600 0.027 0.000 1.019 120 S CA -0.355 57.861 58.200 0.028 0.000 0.996 120 S CB 0.161 63.381 63.200 0.032 0.000 0.878 120 S HN 0.199 nan 8.310 nan 0.000 0.493 121 M N 3.451 123.068 119.600 0.029 0.000 2.292 121 M HA 0.161 4.641 4.480 0.000 0.000 0.342 121 M C -1.432 174.883 176.300 0.024 0.000 1.538 121 M CA -1.687 53.631 55.300 0.030 0.000 1.163 121 M CB 0.406 33.028 32.600 0.037 0.000 1.823 121 M HN -0.049 nan 8.290 nan 0.000 0.462 122 P HA -0.147 nan 4.420 nan 0.000 0.218 122 P C 0.402 177.712 177.300 0.018 0.000 1.148 122 P CA 1.444 64.554 63.100 0.016 0.000 0.822 122 P CB 0.148 31.855 31.700 0.012 0.000 0.784 123 K N -1.330 119.084 120.400 0.023 0.000 2.372 123 K HA 0.216 4.536 4.320 0.000 0.000 0.200 123 K C -0.047 176.572 176.600 0.031 0.000 1.022 123 K CA -0.268 56.034 56.287 0.025 0.000 1.125 123 K CB 0.346 32.862 32.500 0.027 0.000 0.855 123 K HN 0.018 nan 8.250 nan 0.000 0.524 124 L N 1.270 122.512 121.223 0.030 0.000 2.491 124 L HA 0.265 4.605 4.340 0.000 0.000 0.267 124 L C -1.708 175.177 176.870 0.024 0.000 0.971 124 L CA -0.691 54.168 54.840 0.031 0.000 0.857 124 L CB 1.634 43.716 42.059 0.038 0.000 1.226 124 L HN -0.118 nan 8.230 nan 0.000 0.408 125 D N 2.855 123.267 120.400 0.020 0.000 2.336 125 D HA 0.358 4.998 4.640 0.000 0.000 0.249 125 D C 1.321 177.629 176.300 0.013 0.000 1.213 125 D CA 0.713 54.721 54.000 0.015 0.000 0.870 125 D CB 1.722 42.529 40.800 0.012 0.000 1.076 125 D HN 0.685 nan 8.370 nan 0.000 0.483 126 G N 3.364 112.171 108.800 0.011 0.000 2.442 126 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 126 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 126 G C 1.374 176.276 174.900 0.004 0.000 1.141 126 G CA 0.328 45.432 45.100 0.008 0.000 0.763 126 G HN 0.507 nan 8.290 nan 0.000 0.554 127 L N 1.177 122.402 121.223 0.002 0.000 2.043 127 L HA -0.076 4.264 4.340 0.000 0.000 0.212 127 L C 2.339 179.210 176.870 0.002 0.000 1.075 127 L CA 1.700 56.539 54.840 -0.001 0.000 0.752 127 L CB -0.608 41.450 42.059 -0.002 0.000 0.891 127 L HN 0.154 nan 8.230 nan 0.000 0.432 128 D N -1.314 119.090 120.400 0.005 0.000 2.183 128 D HA -0.088 4.552 4.640 0.000 0.000 0.203 128 D C 2.392 178.697 176.300 0.008 0.000 0.969 128 D CA 0.834 54.839 54.000 0.008 0.000 0.842 128 D CB 0.044 40.851 40.800 0.012 0.000 0.957 128 D HN 0.142 nan 8.370 nan 0.000 0.484 129 V N 1.332 121.251 119.914 0.008 0.000 2.295 129 V HA -0.209 3.911 4.120 0.000 0.000 0.246 129 V C 2.507 178.602 176.094 0.002 0.000 1.049 129 V CA 1.151 63.455 62.300 0.006 0.000 1.024 129 V CB -0.313 31.514 31.823 0.007 0.000 0.648 129 V HN 0.166 nan 8.190 nan 0.000 0.447 130 I N -0.735 119.835 120.570 0.001 0.000 2.315 130 I HA -0.229 3.941 4.170 0.000 0.000 0.248 130 I C 2.730 178.846 176.117 -0.001 0.000 1.117 130 I CA 1.443 62.742 61.300 -0.002 0.000 1.404 130 I CB -0.472 37.526 38.000 -0.003 0.000 1.071 130 I HN 0.179 nan 8.210 nan 0.000 0.419 131 R N 0.495 120.995 120.500 -0.000 0.000 2.080 131 R HA -0.160 4.180 4.340 0.000 0.000 0.236 131 R C 2.552 178.853 176.300 0.002 0.000 1.137 131 R CA 2.068 58.168 56.100 0.001 0.000 0.943 131 R CB -0.278 30.023 30.300 0.002 0.000 0.846 131 R HN 0.248 nan 8.270 nan 0.000 0.431 132 S N 0.635 116.337 115.700 0.003 0.000 2.383 132 S HA -0.100 4.370 4.470 0.000 0.000 0.227 132 S C 1.649 176.249 174.600 0.001 0.000 1.026 132 S CA 0.663 58.865 58.200 0.004 0.000 0.981 132 S CB -0.164 63.040 63.200 0.007 0.000 0.818 132 S HN 0.141 nan 8.310 nan 0.000 0.472 133 L N 2.100 123.322 121.223 -0.001 0.000 2.027 133 L HA 0.077 4.417 4.340 0.000 0.000 0.206 133 L C 2.161 179.028 176.870 -0.003 0.000 1.074 133 L CA 1.733 56.570 54.840 -0.004 0.000 0.745 133 L CB -0.587 41.468 42.059 -0.005 0.000 0.898 133 L HN 0.078 nan 8.230 nan 0.000 0.433 134 R N -0.587 119.911 120.500 -0.002 0.000 2.189 134 R HA 0.009 4.349 4.340 0.000 0.000 0.218 134 R C 0.803 177.102 176.300 -0.001 0.000 1.074 134 R CA 0.519 56.618 56.100 -0.002 0.000 0.991 134 R CB -0.179 30.120 30.300 -0.002 0.000 0.883 134 R HN 0.456 nan 8.270 nan 0.000 0.457 135 Q N -0.406 119.393 119.800 -0.001 0.000 2.155 135 Q HA 0.210 4.550 4.340 0.000 0.000 0.273 135 Q C 0.033 176.034 176.000 0.001 0.000 0.857 135 Q CA -0.055 55.748 55.803 0.000 0.000 1.116 135 Q CB 0.680 29.419 28.738 0.001 0.000 1.209 135 Q HN -0.008 nan 8.270 nan 0.000 0.460 136 N N 0.543 119.243 118.700 0.000 0.000 2.241 136 N HA 0.117 4.857 4.740 0.000 0.000 0.238 136 N C -0.723 174.786 175.510 -0.001 0.000 1.244 136 N CA 0.070 53.121 53.050 0.001 0.000 0.880 136 N CB 0.415 38.902 38.487 0.000 0.000 1.179 136 N HN 0.122 nan 8.380 nan 0.000 0.513 137 K N 0.119 120.518 120.400 -0.001 0.000 3.035 137 K HA -0.133 4.187 4.320 0.000 0.000 0.262 137 K C -0.587 176.011 176.600 -0.003 0.000 1.024 137 K CA 0.284 56.570 56.287 -0.002 0.000 0.748 137 K CB -1.620 30.880 32.500 -0.001 0.000 1.247 137 K HN -0.025 nan 8.250 nan 0.000 0.482 138 V N 0.872 120.783 119.914 -0.005 0.000 2.508 138 V HA 0.281 4.401 4.120 0.000 0.000 0.281 138 V C 1.036 177.125 176.094 -0.008 0.000 1.041 138 V CA 0.020 62.316 62.300 -0.007 0.000 1.016 138 V CB 1.217 33.034 31.823 -0.009 0.000 0.984 138 V HN 0.378 nan 8.190 nan 0.000 0.478 139 A N 4.631 127.446 122.820 -0.008 0.000 2.388 139 A HA 0.455 4.775 4.320 0.000 0.000 0.257 139 A C 0.874 178.451 177.584 -0.011 0.000 1.095 139 A CA -0.372 51.660 52.037 -0.009 0.000 0.791 139 A CB -0.275 18.720 19.000 -0.009 0.000 1.029 139 A HN 1.057 nan 8.150 nan 0.000 0.489 140 N N 0.606 119.299 118.700 -0.012 0.000 2.714 140 N HA -0.150 4.590 4.740 0.000 0.000 0.253 140 N C -0.500 175.002 175.510 -0.014 0.000 1.024 140 N CA 1.213 54.255 53.050 -0.014 0.000 0.726 140 N CB -1.300 37.174 38.487 -0.021 0.000 0.908 140 N HN 0.857 nan 8.380 nan 0.000 0.542 141 Q N 0.664 120.458 119.800 -0.010 0.000 2.289 141 Q HA 0.185 4.525 4.340 0.000 0.000 0.273 141 Q C -1.541 174.455 176.000 -0.007 0.000 1.029 141 Q CA -0.882 54.916 55.803 -0.008 0.000 0.896 141 Q CB 0.631 29.365 28.738 -0.007 0.000 1.182 141 Q HN 0.270 nan 8.270 nan 0.000 0.385 142 P HA 0.102 nan 4.420 nan 0.000 0.276 142 P C -0.978 176.318 177.300 -0.007 0.000 1.261 142 P CA -0.457 62.639 63.100 -0.006 0.000 0.800 142 P CB 0.776 32.473 31.700 -0.005 0.000 1.066 143 K N 1.120 121.516 120.400 -0.008 0.000 2.270 143 K HA 0.361 4.681 4.320 0.000 0.000 0.276 143 K C 0.192 176.777 176.600 -0.026 0.000 1.023 143 K CA -0.250 56.028 56.287 -0.015 0.000 0.955 143 K CB 0.252 32.742 32.500 -0.016 0.000 0.975 143 K HN 0.441 nan 8.250 nan 0.000 0.471 144 I N 3.220 123.776 120.570 -0.024 0.000 2.330 144 I HA 0.136 4.306 4.170 0.000 0.000 0.289 144 I C -0.408 175.687 176.117 -0.037 0.000 1.001 144 I CA -1.052 60.232 61.300 -0.027 0.000 1.193 144 I CB 1.116 39.106 38.000 -0.016 0.000 1.345 144 I HN 0.218 nan 8.210 nan 0.000 0.461 145 L N 8.620 129.807 121.223 -0.060 0.000 2.262 145 L HA 0.477 4.817 4.340 0.000 0.000 0.288 145 L C -0.532 176.296 176.870 -0.071 0.000 1.035 145 L CA -0.251 54.539 54.840 -0.083 0.000 0.820 145 L CB 1.301 43.275 42.059 -0.141 0.000 1.204 145 L HN 0.317 nan 8.230 nan 0.000 0.424 146 V N 6.040 125.934 119.914 -0.035 0.000 2.509 146 V HA 0.385 4.505 4.120 0.000 0.000 0.284 146 V C -0.302 175.773 176.094 -0.031 0.000 1.047 146 V CA -0.444 61.849 62.300 -0.013 0.000 0.952 146 V CB 1.938 33.773 31.823 0.020 0.000 0.988 146 V HN 0.503 nan 8.190 nan 0.000 0.469 147 V N 6.309 126.205 119.914 -0.031 0.000 2.328 147 V HA 0.495 4.615 4.120 0.000 0.000 0.278 147 V C 0.377 176.494 176.094 0.039 0.000 1.021 147 V CA 0.125 62.405 62.300 -0.033 0.000 0.838 147 V CB 0.943 32.760 31.823 -0.009 0.000 0.999 147 V HN 1.068 nan 8.190 nan 0.000 0.447 148 S N 3.709 119.451 115.700 0.069 0.000 4.302 148 S HA 0.978 5.448 4.470 0.000 0.000 0.218 148 S C 0.818 175.474 174.600 0.094 0.000 1.068 148 S CA 0.407 58.647 58.200 0.067 0.000 1.744 148 S CB 1.574 64.793 63.200 0.032 0.000 0.931 148 S HN 1.508 nan 8.310 nan 0.000 0.734 149 G N 0.588 109.433 108.800 0.076 0.000 3.038 149 G HA2 -0.161 3.799 3.960 0.000 0.000 0.197 149 G HA3 -0.161 3.799 3.960 0.000 0.000 0.197 149 G C 0.756 175.683 174.900 0.046 0.000 1.925 149 G CA 0.002 45.152 45.100 0.083 0.000 1.405 149 G HN 0.670 nan 8.290 nan 0.000 0.524 150 L N 0.881 122.126 121.223 0.037 0.000 1.950 150 L HA 0.249 4.589 4.340 0.000 0.000 0.210 150 L C 1.203 178.078 176.870 0.008 0.000 1.079 150 L CA 1.400 56.254 54.840 0.023 0.000 0.754 150 L CB -0.506 41.566 42.059 0.022 0.000 0.889 150 L HN 0.286 nan 8.230 nan 0.000 0.433 151 D N 0.545 120.947 120.400 0.003 0.000 2.374 151 D HA 0.050 4.690 4.640 0.000 0.000 0.240 151 D C 0.730 177.016 176.300 -0.023 0.000 1.229 151 D CA 0.169 54.165 54.000 -0.008 0.000 0.895 151 D CB 0.903 41.700 40.800 -0.006 0.000 1.046 151 D HN 0.112 nan 8.370 nan 0.000 0.498 152 K N 2.420 122.803 120.400 -0.030 0.000 2.296 152 K HA 0.000 4.320 4.320 0.000 0.000 0.200 152 K C 1.623 178.188 176.600 -0.058 0.000 1.048 152 K CA 0.510 56.765 56.287 -0.053 0.000 0.966 152 K CB 0.255 32.727 32.500 -0.046 0.000 0.754 152 K HN 0.361 nan 8.250 nan 0.000 0.466 153 A N 2.164 124.960 122.820 -0.040 0.000 1.930 153 A HA -0.154 4.166 4.320 0.000 0.000 0.217 153 A C 2.120 179.681 177.584 -0.039 0.000 1.175 153 A CA 1.296 53.311 52.037 -0.037 0.000 0.627 153 A CB -0.243 18.742 19.000 -0.024 0.000 0.815 153 A HN 0.170 nan 8.150 nan 0.000 0.443 154 K N -0.658 119.722 120.400 -0.034 0.000 2.057 154 K HA -0.121 4.199 4.320 0.000 0.000 0.206 154 K C 1.926 178.499 176.600 -0.045 0.000 1.050 154 K CA 1.464 57.732 56.287 -0.030 0.000 0.935 154 K CB -0.261 32.227 32.500 -0.019 0.000 0.715 154 K HN 0.370 nan 8.250 nan 0.000 0.439 155 L N 1.530 122.712 121.223 -0.068 0.000 2.046 155 L HA -0.184 4.156 4.340 0.000 0.000 0.208 155 L C 2.197 178.993 176.870 -0.124 0.000 1.077 155 L CA 1.695 56.469 54.840 -0.111 0.000 0.747 155 L CB -0.453 41.500 42.059 -0.177 0.000 0.896 155 L HN 0.214 nan 8.230 nan 0.000 0.432 156 Q N -0.510 119.224 119.800 -0.110 0.000 2.084 156 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 156 Q C 2.277 178.241 176.000 -0.061 0.000 0.978 156 Q CA 2.034 57.782 55.803 -0.092 0.000 0.844 156 Q CB -0.243 28.450 28.738 -0.074 0.000 0.898 156 Q HN 0.705 nan 8.270 nan 0.000 0.426 157 Q N -0.273 119.498 119.800 -0.048 0.000 2.167 157 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 157 Q C 1.884 177.866 176.000 -0.029 0.000 0.970 157 Q CA 0.997 56.780 55.803 -0.032 0.000 0.855 157 Q CB 0.048 28.771 28.738 -0.025 0.000 0.911 157 Q HN 0.358 nan 8.270 nan 0.000 0.438 158 A N -0.415 122.384 122.820 -0.035 0.000 1.930 158 A HA -0.108 4.212 4.320 0.000 0.000 0.217 158 A C 2.131 179.700 177.584 -0.024 0.000 1.175 158 A CA 1.231 53.252 52.037 -0.026 0.000 0.627 158 A CB -0.515 18.469 19.000 -0.027 0.000 0.815 158 A HN 0.276 nan 8.150 nan 0.000 0.443 159 V N -0.093 119.799 119.914 -0.037 0.000 2.307 159 V HA -0.209 3.911 4.120 0.000 0.000 0.245 159 V C 2.748 178.830 176.094 -0.020 0.000 1.045 159 V CA 2.434 64.717 62.300 -0.028 0.000 1.024 159 V CB -1.214 30.580 31.823 -0.048 0.000 0.651 159 V HN 0.618 nan 8.190 nan 0.000 0.449 160 T N -0.571 113.969 114.554 -0.024 0.000 2.759 160 T HA -0.227 4.123 4.350 0.000 0.000 0.269 160 T C 1.868 176.561 174.700 -0.012 0.000 1.042 160 T CA 1.675 63.764 62.100 -0.017 0.000 1.140 160 T CB -0.222 68.635 68.868 -0.019 0.000 0.864 160 T HN 0.363 nan 8.240 nan 0.000 0.455 161 E N 0.499 120.691 120.200 -0.012 0.000 2.274 161 E HA 0.127 4.477 4.350 0.000 0.000 0.194 161 E C 1.395 177.991 176.600 -0.006 0.000 0.996 161 E CA 0.726 57.121 56.400 -0.009 0.000 0.840 161 E CB -0.246 29.448 29.700 -0.008 0.000 0.772 161 E HN 0.576 nan 8.360 nan 0.000 0.491 162 G N -1.199 107.597 108.800 -0.006 0.000 2.148 162 G HA2 -0.048 3.912 3.960 0.000 0.000 0.120 162 G HA3 -0.048 3.912 3.960 0.000 0.000 0.120 162 G C 0.111 175.010 174.900 -0.002 0.000 1.034 162 G CA -0.173 44.925 45.100 -0.003 0.000 0.710 162 G HN 0.450 nan 8.290 nan 0.000 0.495 163 A N 0.092 122.911 122.820 -0.002 0.000 2.462 163 A HA 0.565 4.885 4.320 0.000 0.000 0.243 163 A C 1.108 178.698 177.584 0.010 0.000 1.076 163 A CA 0.739 52.778 52.037 0.003 0.000 0.773 163 A CB 0.358 19.363 19.000 0.007 0.000 1.010 163 A HN 0.237 nan 8.150 nan 0.000 0.493 164 D N 0.024 120.428 120.400 0.006 0.000 2.240 164 D HA 0.034 4.674 4.640 0.000 0.000 0.206 164 D C -0.144 176.167 176.300 0.018 0.000 0.963 164 D CA 1.002 55.006 54.000 0.007 0.000 0.863 164 D CB 0.434 41.231 40.800 -0.004 0.000 0.973 164 D HN 0.646 nan 8.370 nan 0.000 0.501 165 D N -1.615 118.797 120.400 0.019 0.000 2.677 165 D HA 0.241 4.881 4.640 0.000 0.000 0.298 165 D C -1.507 174.841 176.300 0.080 0.000 1.250 165 D CA -0.680 53.342 54.000 0.035 0.000 0.888 165 D CB 1.546 42.314 40.800 -0.053 0.000 1.397 165 D HN -0.038 nan 8.370 nan 0.000 0.461 166 Y N -0.985 119.256 120.300 -0.097 0.000 2.615 166 Y HA 0.764 5.314 4.550 0.000 0.000 0.341 166 Y C -1.911 173.883 175.900 -0.177 0.000 1.089 166 Y CA -1.062 56.965 58.100 -0.123 0.000 1.049 166 Y CB 1.196 39.605 38.460 -0.085 0.000 1.296 166 Y HN 0.254 nan 8.280 nan 0.000 0.470 167 L N 2.608 123.683 121.223 -0.246 0.000 2.409 167 L HA 0.472 4.812 4.340 0.000 0.000 0.272 167 L C -0.811 176.021 176.870 -0.063 0.000 0.980 167 L CA -0.682 53.900 54.840 -0.431 0.000 0.826 167 L CB 2.248 43.747 42.059 -0.933 0.000 1.268 167 L HN 0.739 nan 8.230 nan 0.000 0.407 168 E N 2.718 122.971 120.200 0.088 0.000 2.216 168 E HA 0.302 4.652 4.350 0.000 0.000 0.279 168 E C -0.895 175.879 176.600 0.289 0.000 0.997 168 E CA -0.832 55.702 56.400 0.225 0.000 0.817 168 E CB 1.688 31.548 29.700 0.267 0.000 1.096 168 E HN 0.363 nan 8.360 nan 0.000 0.393 169 K N 3.467 124.031 120.400 0.273 0.000 2.368 169 K HA 0.184 4.504 4.320 0.000 0.000 0.282 169 K C -2.195 174.486 176.600 0.136 0.000 1.035 169 K CA -1.292 55.135 56.287 0.234 0.000 0.973 169 K CB 0.136 32.727 32.500 0.152 0.000 0.957 169 K HN 0.233 nan 8.250 nan 0.000 0.474 170 P HA 0.237 nan 4.420 nan 0.000 0.288 170 P C -1.201 176.168 177.300 0.115 0.000 1.267 170 P CA -0.581 62.543 63.100 0.040 0.000 0.815 170 P CB 0.453 32.141 31.700 -0.020 0.000 0.989 171 F N -0.683 119.262 119.950 -0.007 0.000 2.551 171 F HA 0.618 5.145 4.527 -0.000 0.000 0.316 171 F C -0.315 175.472 175.800 -0.022 0.000 1.089 171 F CA -1.463 56.525 58.000 -0.021 0.000 0.915 171 F CB 0.954 39.932 39.000 -0.036 0.000 1.186 171 F HN 0.220 nan 8.300 nan 0.000 0.456 172 D N 0.804 121.261 120.400 0.095 0.000 2.423 172 D HA 0.246 4.886 4.640 0.000 0.000 0.255 172 D C 0.205 176.563 176.300 0.098 0.000 1.174 172 D CA -0.633 53.378 54.000 0.019 0.000 1.008 172 D CB 0.559 41.371 40.800 0.021 0.000 1.101 172 D HN 0.442 nan 8.370 nan 0.000 0.516 173 N N 0.045 118.770 118.700 0.042 0.000 2.309 173 N HA -0.110 4.630 4.740 0.000 0.000 0.182 173 N C 0.746 176.297 175.510 0.069 0.000 1.018 173 N CA 0.703 53.790 53.050 0.061 0.000 0.876 173 N CB -0.261 38.241 38.487 0.026 0.000 0.972 173 N HN 0.431 nan 8.380 nan 0.000 0.434 174 D N 0.812 121.249 120.400 0.062 0.000 2.097 174 D HA -0.024 4.616 4.640 0.000 0.000 0.197 174 D C 1.822 178.157 176.300 0.059 0.000 0.984 174 D CA 1.080 55.118 54.000 0.064 0.000 0.826 174 D CB -0.255 40.577 40.800 0.052 0.000 0.973 174 D HN 0.212 nan 8.370 nan 0.000 0.460 175 A N 0.845 123.704 122.820 0.065 0.000 1.902 175 A HA -0.145 4.175 4.320 0.000 0.000 0.217 175 A C 2.177 179.755 177.584 -0.009 0.000 1.181 175 A CA 1.074 53.133 52.037 0.036 0.000 0.623 175 A CB -0.696 18.345 19.000 0.069 0.000 0.818 175 A HN 0.261 nan 8.150 nan 0.000 0.443 176 L N -0.231 121.026 121.223 0.057 0.000 2.017 176 L HA -0.099 4.241 4.340 0.000 0.000 0.208 176 L C 2.209 179.007 176.870 -0.120 0.000 1.073 176 L CA 1.719 56.539 54.840 -0.034 0.000 0.745 176 L CB -0.443 41.687 42.059 0.119 0.000 0.894 176 L HN 0.385 nan 8.230 nan 0.000 0.432 177 L N -0.684 120.499 121.223 -0.067 0.000 2.141 177 L HA -0.174 4.166 4.340 0.000 0.000 0.209 177 L C 2.226 179.044 176.870 -0.087 0.000 1.094 177 L CA 1.161 55.924 54.840 -0.129 0.000 0.763 177 L CB -0.845 41.245 42.059 0.053 0.000 0.908 177 L HN 0.323 nan 8.230 nan 0.000 0.437 178 D N -0.088 120.331 120.400 0.032 0.000 2.097 178 D HA -0.138 4.502 4.640 0.000 0.000 0.195 178 D C 2.345 178.641 176.300 -0.007 0.000 0.989 178 D CA 0.937 54.983 54.000 0.075 0.000 0.827 178 D CB -0.083 40.740 40.800 0.038 0.000 0.966 178 D HN 0.172 nan 8.370 nan 0.000 0.456 179 R N 0.443 120.882 120.500 -0.102 0.000 2.081 179 R HA -0.068 4.272 4.340 0.000 0.000 0.235 179 R C 2.270 178.477 176.300 -0.154 0.000 1.131 179 R CA 0.423 56.438 56.100 -0.141 0.000 0.960 179 R CB -0.694 29.477 30.300 -0.215 0.000 0.856 179 R HN 0.264 nan 8.270 nan 0.000 0.436 180 I N 0.759 121.177 120.570 -0.252 0.000 2.127 180 I HA -0.243 3.927 4.170 0.000 0.000 0.241 180 I C 2.176 178.176 176.117 -0.196 0.000 1.075 180 I CA 1.612 62.685 61.300 -0.379 0.000 1.334 180 I CB -1.336 36.257 38.000 -0.680 0.000 1.040 180 I HN 0.242 nan 8.210 nan 0.000 0.405 181 H N 0.263 119.347 119.070 0.022 0.000 2.387 181 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 181 H C 1.808 177.181 175.328 0.075 0.000 1.090 181 H CA 1.366 57.488 56.048 0.123 0.000 1.332 181 H CB 0.065 29.896 29.762 0.116 0.000 1.386 181 H HN 0.309 nan 8.280 nan 0.000 0.516 182 D N 0.240 120.722 120.400 0.137 0.000 2.219 182 D HA -0.098 4.542 4.640 0.000 0.000 0.205 182 D C 1.841 178.170 176.300 0.049 0.000 0.970 182 D CA 0.493 54.537 54.000 0.073 0.000 0.851 182 D CB 0.045 40.864 40.800 0.031 0.000 0.943 182 D HN 0.200 nan 8.370 nan 0.000 0.488 183 L N 0.544 121.782 121.223 0.026 0.000 2.156 183 L HA -0.092 4.248 4.340 0.000 0.000 0.208 183 L C 2.403 179.307 176.870 0.057 0.000 1.095 183 L CA 1.032 55.880 54.840 0.014 0.000 0.770 183 L CB -0.711 41.325 42.059 -0.038 0.000 0.914 183 L HN 0.004 nan 8.230 nan 0.000 0.439 184 V N -2.897 117.087 119.914 0.117 0.000 3.506 184 V HA 0.226 4.346 4.120 0.000 0.000 0.263 184 V C 0.468 176.628 176.094 0.110 0.000 1.203 184 V CA 0.439 62.829 62.300 0.150 0.000 1.133 184 V CB -1.065 30.927 31.823 0.283 0.000 0.802 184 V HN 0.635 nan 8.190 nan 0.000 0.459 185 N N 0.000 118.759 118.700 0.098 0.000 1.763 185 N HA 0.000 4.740 4.740 0.000 0.000 0.220 185 N CA 0.000 53.090 53.050 0.066 0.000 0.885 185 N CB 0.000 38.527 38.487 0.066 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667