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_X 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 0.000 174.609 174.600 0.014 0.000 1.055 67 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 67 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 68 K N 2.810 123.202 120.400 -0.014 0.000 2.981 68 K HA 0.290 4.610 4.320 -0.000 0.000 0.213 68 K C -0.230 176.550 176.600 0.300 0.000 1.154 68 K CA -0.177 56.103 56.287 -0.011 0.000 1.111 68 K CB 0.435 32.768 32.500 -0.278 0.000 0.975 68 K HN 0.479 nan 8.250 nan 0.000 0.462 69 R N 0.649 121.276 120.500 0.211 0.000 2.407 69 R HA 0.543 4.883 4.340 -0.000 0.000 0.303 69 R C -0.402 175.983 176.300 0.142 0.000 0.981 69 R CA -0.457 55.677 56.100 0.057 0.000 0.905 69 R CB 1.683 31.618 30.300 -0.609 0.000 1.099 69 R HN 0.114 nan 8.270 nan 0.000 0.459 70 I N 3.030 123.754 120.570 0.257 0.000 2.607 70 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 70 I C -1.779 174.467 176.117 0.216 0.000 1.129 70 I CA -1.217 60.144 61.300 0.102 0.000 1.042 70 I CB 1.721 39.613 38.000 -0.180 0.000 1.242 70 I HN 0.434 nan 8.210 nan 0.000 0.421 71 L N 8.861 130.162 121.223 0.130 0.000 2.272 71 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 71 L C -1.202 175.674 176.870 0.010 0.000 1.032 71 L CA -0.280 54.627 54.840 0.113 0.000 0.810 71 L CB 1.535 43.669 42.059 0.125 0.000 1.205 71 L HN 0.361 nan 8.230 nan 0.000 0.422 72 V N 6.261 126.167 119.914 -0.013 0.000 2.370 72 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 72 V C -0.335 175.739 176.094 -0.034 0.000 1.029 72 V CA -0.607 61.675 62.300 -0.029 0.000 0.870 72 V CB 1.573 33.382 31.823 -0.023 0.000 0.984 72 V HN 0.522 nan 8.190 nan 0.000 0.451 73 V N 4.266 124.170 119.914 -0.017 0.000 2.357 73 V HA 0.671 4.791 4.120 -0.000 0.000 0.284 73 V C -0.629 175.482 176.094 0.029 0.000 1.018 73 V CA -0.301 61.995 62.300 -0.006 0.000 0.841 73 V CB 1.547 33.367 31.823 -0.004 0.000 0.991 73 V HN 0.932 nan 8.190 nan 0.000 0.437 74 D N 2.740 123.177 120.400 0.062 0.000 2.812 74 D HA 0.120 4.760 4.640 -0.000 0.000 0.210 74 D C 0.360 176.763 176.300 0.172 0.000 1.260 74 D CA -0.305 53.755 54.000 0.099 0.000 0.817 74 D CB 2.262 43.120 40.800 0.096 0.000 1.694 74 D HN 0.632 nan 8.370 nan 0.000 0.530 75 D N 1.389 121.862 120.400 0.122 0.000 2.277 75 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 75 D C 0.182 176.501 176.300 0.032 0.000 0.962 75 D CA 0.112 54.174 54.000 0.103 0.000 0.865 75 D CB 0.267 41.101 40.800 0.057 0.000 0.939 75 D HN 0.239 nan 8.370 nan 0.000 0.510 76 D N 1.276 121.701 120.400 0.042 0.000 2.359 76 D HA -0.004 4.636 4.640 -0.000 0.000 0.250 76 D C 1.220 177.533 176.300 0.021 0.000 1.264 76 D CA -0.016 53.989 54.000 0.007 0.000 0.911 76 D CB 1.082 41.893 40.800 0.017 0.000 1.056 76 D HN 0.121 nan 8.370 nan 0.000 0.499 77 Q N 2.639 122.399 119.800 -0.067 0.000 2.119 77 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 77 Q C 1.799 177.818 176.000 0.032 0.000 0.972 77 Q CA 1.357 57.135 55.803 -0.042 0.000 0.847 77 Q CB -0.002 28.594 28.738 -0.236 0.000 0.903 77 Q HN 0.605 nan 8.270 nan 0.000 0.433 78 A N 1.076 123.894 122.820 -0.004 0.000 1.873 78 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 78 A C 2.073 179.662 177.584 0.008 0.000 1.186 78 A CA 1.559 53.596 52.037 -0.001 0.000 0.616 78 A CB -0.426 18.564 19.000 -0.017 0.000 0.823 78 A HN 0.292 nan 8.150 nan 0.000 0.442 79 M N 0.220 119.826 119.600 0.009 0.000 2.175 79 M HA 0.046 4.526 4.480 -0.000 0.000 0.264 79 M C 2.108 178.435 176.300 0.046 0.000 1.063 79 M CA 1.441 56.747 55.300 0.010 0.000 1.119 79 M CB -0.758 31.846 32.600 0.007 0.000 1.377 79 M HN 0.379 nan 8.290 nan 0.000 0.415 80 A N -0.419 122.445 122.820 0.072 0.000 1.902 80 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 80 A C 2.348 179.969 177.584 0.062 0.000 1.181 80 A CA 1.941 54.028 52.037 0.084 0.000 0.623 80 A CB -1.337 17.742 19.000 0.133 0.000 0.818 80 A HN 0.599 nan 8.150 nan 0.000 0.443 81 A N -0.267 122.591 122.820 0.062 0.000 1.930 81 A HA 0.220 4.539 4.320 -0.000 0.000 0.217 81 A C 2.445 180.046 177.584 0.029 0.000 1.175 81 A CA 1.863 53.925 52.037 0.043 0.000 0.627 81 A CB -0.848 18.176 19.000 0.039 0.000 0.815 81 A HN 1.004 nan 8.150 nan 0.000 0.443 82 A N -0.234 122.600 122.820 0.023 0.000 1.969 82 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 82 A C 2.075 179.678 177.584 0.031 0.000 1.169 82 A CA 1.323 53.367 52.037 0.013 0.000 0.635 82 A CB -0.496 18.496 19.000 -0.013 0.000 0.810 82 A HN 0.487 nan 8.150 nan 0.000 0.445 83 I N -0.655 119.947 120.570 0.053 0.000 2.252 83 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 83 I C 2.541 178.681 176.117 0.038 0.000 1.102 83 I CA 1.621 62.966 61.300 0.074 0.000 1.385 83 I CB -0.290 37.770 38.000 0.099 0.000 1.064 83 I HN 0.543 nan 8.210 nan 0.000 0.414 84 E N 1.443 121.661 120.200 0.030 0.000 2.058 84 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 84 E C 2.421 179.041 176.600 0.035 0.000 0.997 84 E CA 1.370 57.786 56.400 0.027 0.000 0.801 84 E CB -0.080 29.633 29.700 0.021 0.000 0.746 84 E HN 0.278 nan 8.360 nan 0.000 0.450 85 R N 0.121 120.639 120.500 0.030 0.000 2.091 85 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 85 R C 2.366 178.684 176.300 0.030 0.000 1.136 85 R CA 1.524 57.639 56.100 0.026 0.000 0.959 85 R CB -0.188 30.123 30.300 0.018 0.000 0.856 85 R HN 0.167 nan 8.270 nan 0.000 0.437 86 V N 1.278 121.214 119.914 0.036 0.000 2.343 86 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 86 V C 2.287 178.418 176.094 0.063 0.000 1.051 86 V CA 1.600 63.927 62.300 0.044 0.000 1.036 86 V CB -0.328 31.525 31.823 0.050 0.000 0.654 86 V HN 0.323 nan 8.190 nan 0.000 0.451 87 L N -0.804 120.455 121.223 0.061 0.000 2.131 87 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 87 L C 2.550 179.565 176.870 0.241 0.000 1.087 87 L CA 1.268 56.182 54.840 0.124 0.000 0.767 87 L CB -0.589 41.469 42.059 -0.002 0.000 0.917 87 L HN 0.231 nan 8.230 nan 0.000 0.441 88 K N 0.173 120.652 120.400 0.130 0.000 2.097 88 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 88 K C 2.215 178.792 176.600 -0.038 0.000 1.050 88 K CA 1.041 57.377 56.287 0.081 0.000 0.938 88 K CB -0.137 32.392 32.500 0.048 0.000 0.718 88 K HN 0.168 nan 8.250 nan 0.000 0.442 89 R N 1.256 121.735 120.500 -0.035 0.000 2.148 89 R HA -0.130 4.210 4.340 -0.000 0.000 0.227 89 R C 0.980 177.174 176.300 -0.175 0.000 1.103 89 R CA 1.394 57.423 56.100 -0.119 0.000 0.983 89 R CB 0.012 30.295 30.300 -0.030 0.000 0.874 89 R HN 0.050 nan 8.270 nan 0.000 0.451 90 D N -0.739 119.686 120.400 0.043 0.000 2.336 90 D HA -0.018 4.622 4.640 -0.000 0.000 0.228 90 D C -0.618 175.800 176.300 0.196 0.000 1.120 90 D CA 0.166 54.302 54.000 0.226 0.000 0.839 90 D CB 0.068 41.139 40.800 0.452 0.000 0.932 90 D HN 0.296 nan 8.370 nan 0.000 0.509 91 H N -2.196 116.919 119.070 0.075 0.000 2.862 91 H HA -0.192 4.364 4.556 -0.000 0.000 0.290 91 H C -0.878 174.364 175.328 -0.144 0.000 1.211 91 H CA 0.615 56.635 56.048 -0.046 0.000 1.140 91 H CB -2.095 27.600 29.762 -0.112 0.000 1.341 91 H HN 0.359 nan 8.280 nan 0.000 0.392 92 W N 1.655 123.015 121.300 0.101 0.000 2.417 92 W HA 0.357 5.017 4.660 -0.000 0.000 0.317 92 W C 0.897 177.472 176.519 0.093 0.000 1.121 92 W CA -0.524 56.875 57.345 0.090 0.000 1.208 92 W CB 0.807 30.309 29.460 0.069 0.000 1.253 92 W HN 0.142 nan 8.180 nan 0.000 0.533 93 Q N 2.427 122.440 119.800 0.355 0.000 2.296 93 Q HA 0.386 4.726 4.340 -0.000 0.000 0.262 93 Q C -1.002 175.253 176.000 0.425 0.000 0.981 93 Q CA 0.003 56.005 55.803 0.332 0.000 0.905 93 Q CB 0.760 29.698 28.738 0.333 0.000 1.186 93 Q HN 0.417 nan 8.270 nan 0.000 0.399 94 V N 3.941 124.016 119.914 0.268 0.000 2.680 94 V HA 0.474 4.594 4.120 -0.000 0.000 0.309 94 V C -0.600 175.459 176.094 -0.059 0.000 1.052 94 V CA -0.796 61.608 62.300 0.172 0.000 0.908 94 V CB 1.960 33.840 31.823 0.096 0.000 1.001 94 V HN 0.842 nan 8.190 nan 0.000 0.431 95 E N 3.137 123.244 120.200 -0.155 0.000 2.288 95 E HA 0.658 5.008 4.350 -0.000 0.000 0.268 95 E C -1.427 175.075 176.600 -0.164 0.000 0.885 95 E CA -0.771 55.428 56.400 -0.336 0.000 0.767 95 E CB 3.112 32.351 29.700 -0.768 0.000 1.220 95 E HN 0.518 nan 8.360 nan 0.000 0.427 96 I N 1.432 121.890 120.570 -0.188 0.000 2.474 96 I HA 0.557 4.727 4.170 -0.000 0.000 0.294 96 I C -0.617 175.322 176.117 -0.298 0.000 1.005 96 I CA -0.732 60.445 61.300 -0.204 0.000 1.113 96 I CB 1.860 39.738 38.000 -0.203 0.000 1.289 96 I HN 0.466 nan 8.210 nan 0.000 0.436 97 A N 4.503 127.154 122.820 -0.281 0.000 2.343 97 A HA 0.512 4.832 4.320 -0.000 0.000 0.308 97 A C -0.169 177.276 177.584 -0.231 0.000 1.092 97 A CA -0.544 51.337 52.037 -0.259 0.000 0.751 97 A CB 0.557 19.488 19.000 -0.115 0.000 1.203 97 A HN 0.813 nan 8.150 nan 0.000 0.452 98 H N 1.275 120.356 119.070 0.018 0.000 2.562 98 H HA 0.064 4.620 4.556 -0.000 0.000 0.267 98 H C 0.089 175.435 175.328 0.030 0.000 0.959 98 H CA 1.254 57.315 56.048 0.021 0.000 1.204 98 H CB 0.341 30.115 29.762 0.019 0.000 1.430 98 H HN 0.854 nan 8.280 nan 0.000 0.545 99 N N -1.691 117.085 118.700 0.127 0.000 2.455 99 N HA 0.271 5.011 4.740 -0.000 0.000 0.278 99 N C 1.236 176.800 175.510 0.089 0.000 1.291 99 N CA -0.265 52.851 53.050 0.111 0.000 0.780 99 N CB 0.764 39.329 38.487 0.130 0.000 1.520 99 N HN -0.135 nan 8.380 nan 0.000 0.486 100 G N -0.196 108.660 108.800 0.093 0.000 2.440 100 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 100 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 100 G C 0.840 175.796 174.900 0.093 0.000 1.154 100 G CA 0.562 45.710 45.100 0.079 0.000 0.767 100 G HN 0.530 nan 8.290 nan 0.000 0.552 101 F N 1.531 121.488 119.950 0.013 0.000 2.102 101 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 101 F C 2.407 178.211 175.800 0.007 0.000 1.105 101 F CA 1.859 59.865 58.000 0.011 0.000 1.239 101 F CB 0.014 39.021 39.000 0.011 0.000 0.991 101 F HN 0.062 nan 8.300 nan 0.000 0.474 102 D N 0.410 120.847 120.400 0.062 0.000 2.123 102 D HA -0.192 4.447 4.640 -0.000 0.000 0.196 102 D C 2.342 178.574 176.300 -0.114 0.000 0.992 102 D CA 1.412 55.384 54.000 -0.045 0.000 0.833 102 D CB -0.490 40.320 40.800 0.017 0.000 0.954 102 D HN 0.399 nan 8.370 nan 0.000 0.455 103 A N 0.731 123.509 122.820 -0.071 0.000 1.908 103 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 103 A C 2.365 179.893 177.584 -0.093 0.000 1.181 103 A CA 2.221 54.221 52.037 -0.063 0.000 0.627 103 A CB -0.971 18.013 19.000 -0.027 0.000 0.818 103 A HN 0.321 nan 8.150 nan 0.000 0.445 104 G N -0.527 108.183 108.800 -0.151 0.000 2.394 104 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.215 104 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.215 104 G C 1.430 176.192 174.900 -0.230 0.000 1.165 104 G CA 0.933 45.928 45.100 -0.176 0.000 0.784 104 G HN 0.336 nan 8.290 nan 0.000 0.535 105 I N 0.828 121.167 120.570 -0.386 0.000 2.286 105 I HA -0.031 4.139 4.170 -0.000 0.000 0.245 105 I C 2.572 178.604 176.117 -0.142 0.000 1.104 105 I CA 1.156 62.265 61.300 -0.319 0.000 1.397 105 I CB -0.639 37.071 38.000 -0.482 0.000 1.072 105 I HN 0.183 nan 8.210 nan 0.000 0.417 106 K N 0.166 120.499 120.400 -0.111 0.000 2.209 106 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 106 K C 2.000 178.636 176.600 0.060 0.000 1.048 106 K CA 0.825 57.104 56.287 -0.014 0.000 0.940 106 K CB -0.181 32.299 32.500 -0.032 0.000 0.729 106 K HN 0.105 nan 8.250 nan 0.000 0.451 107 L N 0.913 122.140 121.223 0.006 0.000 2.079 107 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 107 L C 1.884 178.760 176.870 0.010 0.000 1.081 107 L CA 1.706 56.555 54.840 0.015 0.000 0.752 107 L CB -0.139 41.908 42.059 -0.019 0.000 0.896 107 L HN 0.052 nan 8.230 nan 0.000 0.433 108 S N -2.291 113.405 115.700 -0.007 0.000 2.421 108 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 108 S C 1.791 176.404 174.600 0.021 0.000 1.035 108 S CA 1.047 59.244 58.200 -0.005 0.000 0.953 108 S CB -0.590 62.596 63.200 -0.024 0.000 0.810 108 S HN 0.658 nan 8.310 nan 0.000 0.497 109 T N -1.193 113.386 114.554 0.041 0.000 3.067 109 T HA 0.172 4.522 4.350 -0.000 0.000 0.261 109 T C 1.181 175.979 174.700 0.164 0.000 1.110 109 T CA 0.334 62.477 62.100 0.071 0.000 1.113 109 T CB -0.258 68.637 68.868 0.045 0.000 0.917 109 T HN 0.296 nan 8.240 nan 0.000 0.499 110 F N 1.858 121.795 119.950 -0.021 0.000 2.680 110 F HA 0.386 4.913 4.527 -0.000 0.000 0.290 110 F C 0.182 175.982 175.800 0.000 0.000 1.114 110 F CA -0.717 57.278 58.000 -0.009 0.000 1.333 110 F CB 0.236 39.228 39.000 -0.013 0.000 1.091 110 F HN 0.186 nan 8.300 nan 0.000 0.606 111 E N 1.964 122.125 120.200 -0.065 0.000 2.240 111 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 111 E C -2.329 174.108 176.600 -0.272 0.000 1.385 111 E CA 0.082 56.397 56.400 -0.143 0.000 0.686 111 E CB -1.666 27.968 29.700 -0.108 0.000 1.125 111 E HN 0.268 nan 8.360 nan 0.000 0.359 112 P HA 0.051 nan 4.420 nan 0.000 0.274 112 P C 0.409 177.641 177.300 -0.113 0.000 1.237 112 P CA 0.183 63.141 63.100 -0.238 0.000 0.793 112 P CB 1.154 32.816 31.700 -0.064 0.000 0.977 113 A N 2.180 124.965 122.820 -0.057 0.000 1.975 113 A HA 0.145 4.464 4.320 -0.000 0.000 0.215 113 A C 1.159 178.729 177.584 -0.023 0.000 1.170 113 A CA 0.977 53.016 52.037 0.003 0.000 0.656 113 A CB -0.454 18.616 19.000 0.116 0.000 0.821 113 A HN 0.544 nan 8.150 nan 0.000 0.449 114 I N -0.905 119.626 120.570 -0.065 0.000 2.647 114 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 114 I C -0.580 175.483 176.117 -0.089 0.000 1.078 114 I CA -0.245 60.990 61.300 -0.109 0.000 1.048 114 I CB 2.185 40.050 38.000 -0.225 0.000 1.239 114 I HN 0.144 nan 8.210 nan 0.000 0.421 115 M N 5.055 124.612 119.600 -0.072 0.000 2.181 115 M HA 0.366 4.846 4.480 -0.000 0.000 0.323 115 M C -0.384 175.873 176.300 -0.071 0.000 1.004 115 M CA -0.520 54.748 55.300 -0.052 0.000 0.941 115 M CB 1.667 34.249 32.600 -0.029 0.000 1.579 115 M HN 0.748 nan 8.290 nan 0.000 0.427 116 T N 2.730 117.238 114.554 -0.076 0.000 2.856 116 T HA 0.585 4.935 4.350 -0.000 0.000 0.292 116 T C -0.865 173.812 174.700 -0.038 0.000 0.980 116 T CA -0.744 61.311 62.100 -0.075 0.000 1.091 116 T CB 1.241 70.052 68.868 -0.096 0.000 0.936 116 T HN 0.612 nan 8.240 nan 0.000 0.503 117 L N 2.741 123.947 121.223 -0.029 0.000 2.446 117 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 117 L C -0.872 176.003 176.870 0.007 0.000 0.975 117 L CA -0.409 54.427 54.840 -0.007 0.000 0.848 117 L CB 1.777 43.832 42.059 -0.007 0.000 1.225 117 L HN 0.841 nan 8.230 nan 0.000 0.410 118 D N 3.334 123.749 120.400 0.025 0.000 2.383 118 D HA 0.170 4.810 4.640 -0.000 0.000 0.252 118 D C 0.961 177.281 176.300 0.033 0.000 1.166 118 D CA 0.237 54.261 54.000 0.041 0.000 0.879 118 D CB 0.946 41.781 40.800 0.058 0.000 1.164 118 D HN 0.622 nan 8.370 nan 0.000 0.462 119 L N 2.307 123.549 121.223 0.033 0.000 2.591 119 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 119 L C 0.730 177.615 176.870 0.025 0.000 1.133 119 L CA 0.305 55.159 54.840 0.024 0.000 0.880 119 L CB 0.028 42.097 42.059 0.017 0.000 1.033 119 L HN 0.339 nan 8.230 nan 0.000 0.450 120 S N -0.390 115.330 115.700 0.032 0.000 2.651 120 S HA 0.330 4.800 4.470 -0.000 0.000 0.246 120 S C 0.422 175.039 174.600 0.028 0.000 1.039 120 S CA -0.368 57.849 58.200 0.029 0.000 1.013 120 S CB 0.128 63.347 63.200 0.032 0.000 0.861 120 S HN 0.183 nan 8.310 nan 0.000 0.485 121 M N 2.697 122.316 119.600 0.031 0.000 2.194 121 M HA 0.208 4.688 4.480 -0.000 0.000 0.347 121 M C -1.776 174.539 176.300 0.025 0.000 1.439 121 M CA -1.839 53.480 55.300 0.032 0.000 1.131 121 M CB 0.344 32.968 32.600 0.039 0.000 1.733 121 M HN -0.082 nan 8.290 nan 0.000 0.467 122 P HA -0.125 nan 4.420 nan 0.000 0.219 122 P C 0.160 177.471 177.300 0.018 0.000 1.146 122 P CA 1.302 64.411 63.100 0.016 0.000 0.808 122 P CB 0.186 31.893 31.700 0.012 0.000 0.779 123 K N -1.266 119.148 120.400 0.023 0.000 2.514 123 K HA 0.275 4.595 4.320 -0.000 0.000 0.207 123 K C -0.496 176.123 176.600 0.032 0.000 1.035 123 K CA -0.298 56.004 56.287 0.026 0.000 1.113 123 K CB 0.402 32.918 32.500 0.027 0.000 0.846 123 K HN -0.019 nan 8.250 nan 0.000 0.491 124 L N 0.827 122.068 121.223 0.030 0.000 2.528 124 L HA 0.311 4.651 4.340 -0.000 0.000 0.267 124 L C -1.768 175.116 176.870 0.024 0.000 0.961 124 L CA -0.570 54.288 54.840 0.031 0.000 0.866 124 L CB 1.687 43.768 42.059 0.037 0.000 1.248 124 L HN -0.088 nan 8.230 nan 0.000 0.404 125 D N 2.928 123.340 120.400 0.020 0.000 2.325 125 D HA 0.310 4.950 4.640 -0.000 0.000 0.251 125 D C 1.136 177.445 176.300 0.014 0.000 1.196 125 D CA 0.628 54.637 54.000 0.015 0.000 0.866 125 D CB 1.978 42.786 40.800 0.013 0.000 1.101 125 D HN 0.785 nan 8.370 nan 0.000 0.476 126 G N 3.421 112.228 108.800 0.011 0.000 2.432 126 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 126 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 126 G C 1.425 176.328 174.900 0.004 0.000 1.135 126 G CA 0.271 45.376 45.100 0.008 0.000 0.767 126 G HN 0.478 nan 8.290 nan 0.000 0.550 127 L N 0.928 122.153 121.223 0.003 0.000 2.093 127 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 127 L C 2.249 179.120 176.870 0.003 0.000 1.085 127 L CA 1.337 56.177 54.840 0.000 0.000 0.755 127 L CB -0.516 41.542 42.059 -0.002 0.000 0.904 127 L HN 0.067 nan 8.230 nan 0.000 0.435 128 D N -1.055 119.349 120.400 0.006 0.000 2.144 128 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 128 D C 2.387 178.692 176.300 0.009 0.000 0.984 128 D CA 0.953 54.958 54.000 0.009 0.000 0.834 128 D CB -0.064 40.744 40.800 0.013 0.000 0.955 128 D HN 0.091 nan 8.370 nan 0.000 0.465 129 V N 1.053 120.971 119.914 0.008 0.000 2.261 129 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 129 V C 2.470 178.564 176.094 0.001 0.000 1.047 129 V CA 1.294 63.598 62.300 0.005 0.000 1.015 129 V CB -0.420 31.406 31.823 0.004 0.000 0.642 129 V HN 0.205 nan 8.190 nan 0.000 0.446 130 I N -0.478 120.092 120.570 -0.000 0.000 2.286 130 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 130 I C 2.687 178.803 176.117 -0.001 0.000 1.115 130 I CA 1.539 62.838 61.300 -0.002 0.000 1.392 130 I CB -0.522 37.476 38.000 -0.003 0.000 1.065 130 I HN 0.187 nan 8.210 nan 0.000 0.418 131 R N 0.393 120.894 120.500 0.000 0.000 2.148 131 R HA -0.059 4.281 4.340 -0.000 0.000 0.227 131 R C 2.466 178.767 176.300 0.002 0.000 1.103 131 R CA 1.230 57.330 56.100 0.001 0.000 0.983 131 R CB -0.197 30.105 30.300 0.002 0.000 0.874 131 R HN 0.254 nan 8.270 nan 0.000 0.451 132 S N 0.871 116.573 115.700 0.003 0.000 2.406 132 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 132 S C 1.838 176.439 174.600 0.001 0.000 1.020 132 S CA 0.749 58.951 58.200 0.004 0.000 0.965 132 S CB -0.014 63.190 63.200 0.007 0.000 0.798 132 S HN 0.212 nan 8.310 nan 0.000 0.488 133 L N 0.956 122.178 121.223 -0.002 0.000 2.056 133 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 133 L C 2.780 179.648 176.870 -0.003 0.000 1.078 133 L CA 1.222 56.059 54.840 -0.005 0.000 0.749 133 L CB -0.434 41.621 42.059 -0.007 0.000 0.901 133 L HN 0.241 nan 8.230 nan 0.000 0.433 134 R N 0.107 120.606 120.500 -0.002 0.000 2.066 134 R HA -0.217 4.122 4.340 -0.000 0.000 0.232 134 R C 2.343 178.643 176.300 -0.000 0.000 1.131 134 R CA 1.694 57.793 56.100 -0.001 0.000 0.955 134 R CB -0.092 30.208 30.300 -0.001 0.000 0.851 134 R HN 0.225 nan 8.270 nan 0.000 0.432 135 Q N 0.527 120.328 119.800 0.001 0.000 2.124 135 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 135 Q C 1.134 177.136 176.000 0.003 0.000 0.977 135 Q CA 2.172 57.976 55.803 0.002 0.000 0.850 135 Q CB 0.019 28.760 28.738 0.004 0.000 0.901 135 Q HN 0.471 nan 8.270 nan 0.000 0.429 136 N N -0.585 118.116 118.700 0.002 0.000 2.405 136 N HA 0.006 4.746 4.740 -0.000 0.000 0.175 136 N C -0.602 174.908 175.510 -0.000 0.000 1.051 136 N CA 0.195 53.246 53.050 0.002 0.000 0.899 136 N CB 0.256 38.744 38.487 0.002 0.000 1.000 136 N HN 0.050 nan 8.380 nan 0.000 0.451 137 K N 1.251 121.649 120.400 -0.002 0.000 3.653 137 K HA -0.164 4.156 4.320 -0.000 0.000 0.275 137 K C -1.118 175.479 176.600 -0.004 0.000 0.962 137 K CA -0.228 56.057 56.287 -0.003 0.000 0.773 137 K CB -1.305 31.194 32.500 -0.002 0.000 1.463 137 K HN -0.085 nan 8.250 nan 0.000 0.450 138 V N 2.444 122.354 119.914 -0.006 0.000 2.617 138 V HA -0.022 4.098 4.120 -0.000 0.000 0.304 138 V C 2.219 178.308 176.094 -0.008 0.000 1.040 138 V CA 0.711 63.006 62.300 -0.008 0.000 1.149 138 V CB 0.463 32.279 31.823 -0.012 0.000 0.914 138 V HN 0.766 nan 8.190 nan 0.000 0.487 139 A N 4.915 127.730 122.820 -0.008 0.000 1.886 139 A HA -0.284 4.036 4.320 -0.000 0.000 0.240 139 A C 0.995 178.573 177.584 -0.009 0.000 1.875 139 A CA 2.936 54.968 52.037 -0.008 0.000 0.760 139 A CB -0.649 18.346 19.000 -0.008 0.000 0.849 139 A HN 0.874 nan 8.150 nan 0.000 0.505 140 N N -2.769 115.923 118.700 -0.012 0.000 2.357 140 N HA 0.596 5.336 4.740 -0.000 0.000 0.284 140 N C -1.324 174.176 175.510 -0.016 0.000 1.236 140 N CA -0.436 52.605 53.050 -0.014 0.000 0.774 140 N CB 1.764 40.242 38.487 -0.016 0.000 1.534 140 N HN 0.455 nan 8.380 nan 0.000 0.478 141 Q N 0.612 120.403 119.800 -0.016 0.000 2.331 141 Q HA 0.487 4.827 4.340 -0.000 0.000 0.272 141 Q C -2.487 173.502 176.000 -0.018 0.000 1.062 141 Q CA -1.601 54.192 55.803 -0.017 0.000 0.806 141 Q CB 2.435 31.165 28.738 -0.013 0.000 1.312 141 Q HN 0.427 nan 8.270 nan 0.000 0.431 142 P HA 0.122 nan 4.420 nan 0.000 0.274 142 P C -0.996 176.290 177.300 -0.024 0.000 1.237 142 P CA -0.342 62.742 63.100 -0.026 0.000 0.793 142 P CB 0.894 32.575 31.700 -0.031 0.000 0.977 143 K N 1.444 121.828 120.400 -0.027 0.000 2.258 143 K HA 0.359 4.679 4.320 -0.000 0.000 0.264 143 K C 0.125 176.700 176.600 -0.042 0.000 1.007 143 K CA -0.265 56.005 56.287 -0.029 0.000 0.941 143 K CB 0.404 32.887 32.500 -0.029 0.000 0.966 143 K HN 0.427 nan 8.250 nan 0.000 0.480 144 I N 3.054 123.602 120.570 -0.036 0.000 2.382 144 I HA 0.151 4.321 4.170 -0.000 0.000 0.286 144 I C -0.749 175.341 176.117 -0.045 0.000 1.002 144 I CA -1.013 60.264 61.300 -0.039 0.000 1.135 144 I CB 1.312 39.298 38.000 -0.022 0.000 1.288 144 I HN 0.305 nan 8.210 nan 0.000 0.448 145 L N 8.387 129.568 121.223 -0.070 0.000 2.257 145 L HA 0.467 4.807 4.340 -0.000 0.000 0.290 145 L C -0.537 176.297 176.870 -0.060 0.000 1.044 145 L CA -0.188 54.602 54.840 -0.083 0.000 0.810 145 L CB 1.305 43.278 42.059 -0.145 0.000 1.193 145 L HN 0.335 nan 8.230 nan 0.000 0.425 146 V N 6.276 126.179 119.914 -0.019 0.000 2.498 146 V HA 0.292 4.412 4.120 -0.000 0.000 0.279 146 V C -0.206 175.889 176.094 0.001 0.000 1.048 146 V CA -0.400 61.904 62.300 0.005 0.000 0.967 146 V CB 1.738 33.582 31.823 0.034 0.000 0.988 146 V HN 0.534 nan 8.190 nan 0.000 0.473 147 V N 5.482 125.394 119.914 -0.002 0.000 2.318 147 V HA 0.384 4.504 4.120 -0.000 0.000 0.271 147 V C 0.289 176.417 176.094 0.056 0.000 1.030 147 V CA -0.067 62.238 62.300 0.009 0.000 0.844 147 V CB 1.262 33.101 31.823 0.026 0.000 1.015 147 V HN 0.852 nan 8.190 nan 0.000 0.460 148 S N 3.551 119.297 115.700 0.077 0.000 2.638 148 S HA 0.843 5.312 4.470 -0.000 0.000 0.298 148 S C 0.572 175.219 174.600 0.078 0.000 1.111 148 S CA 0.240 58.480 58.200 0.067 0.000 1.027 148 S CB 1.774 65.006 63.200 0.054 0.000 1.064 148 S HN 0.853 nan 8.310 nan 0.000 0.525 149 G N 1.274 110.105 108.800 0.051 0.000 3.392 149 G HA2 0.352 4.312 3.960 -0.000 0.000 0.188 149 G HA3 0.352 4.312 3.960 -0.000 0.000 0.188 149 G C 0.538 175.458 174.900 0.033 0.000 1.485 149 G CA 0.013 45.142 45.100 0.048 0.000 0.943 149 G HN 0.792 nan 8.290 nan 0.000 0.627 150 L N -1.683 119.552 121.223 0.021 0.000 2.477 150 L HA 0.412 4.752 4.340 -0.000 0.000 0.220 150 L C 0.635 177.505 176.870 -0.001 0.000 1.106 150 L CA 0.312 55.159 54.840 0.012 0.000 0.851 150 L CB -0.182 41.884 42.059 0.011 0.000 0.994 150 L HN 0.106 nan 8.230 nan 0.000 0.462 151 D N 1.796 122.194 120.400 -0.004 0.000 2.416 151 D HA 0.032 4.672 4.640 -0.000 0.000 0.240 151 D C 0.599 176.881 176.300 -0.030 0.000 1.250 151 D CA 0.106 54.097 54.000 -0.013 0.000 0.967 151 D CB 0.731 41.525 40.800 -0.009 0.000 1.059 151 D HN 0.391 nan 8.370 nan 0.000 0.512 152 K N 1.850 122.227 120.400 -0.038 0.000 2.217 152 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 152 K C 1.725 178.283 176.600 -0.070 0.000 1.051 152 K CA 0.495 56.743 56.287 -0.065 0.000 0.952 152 K CB 0.212 32.676 32.500 -0.059 0.000 0.736 152 K HN 0.257 nan 8.250 nan 0.000 0.453 153 A N 2.157 124.949 122.820 -0.048 0.000 1.929 153 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 153 A C 2.151 179.710 177.584 -0.043 0.000 1.176 153 A CA 1.451 53.463 52.037 -0.042 0.000 0.628 153 A CB -0.242 18.741 19.000 -0.029 0.000 0.816 153 A HN 0.125 nan 8.150 nan 0.000 0.444 154 K N -0.080 120.298 120.400 -0.037 0.000 2.097 154 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 154 K C 1.799 178.372 176.600 -0.046 0.000 1.049 154 K CA 1.197 57.464 56.287 -0.032 0.000 0.933 154 K CB -0.446 32.042 32.500 -0.021 0.000 0.717 154 K HN 0.469 nan 8.250 nan 0.000 0.442 155 L N 0.285 121.465 121.223 -0.072 0.000 1.994 155 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 155 L C 2.464 179.258 176.870 -0.127 0.000 1.071 155 L CA 1.839 56.609 54.840 -0.117 0.000 0.745 155 L CB -0.403 41.540 42.059 -0.194 0.000 0.892 155 L HN 0.323 nan 8.230 nan 0.000 0.431 156 Q N -0.258 119.468 119.800 -0.123 0.000 2.084 156 Q HA -0.298 4.042 4.340 -0.000 0.000 0.202 156 Q C 2.074 178.037 176.000 -0.062 0.000 0.978 156 Q CA 2.074 57.816 55.803 -0.102 0.000 0.844 156 Q CB -0.274 28.412 28.738 -0.087 0.000 0.898 156 Q HN 0.438 nan 8.270 nan 0.000 0.426 157 Q N -0.317 119.454 119.800 -0.048 0.000 2.084 157 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 157 Q C 1.884 177.869 176.000 -0.026 0.000 0.978 157 Q CA 2.110 57.894 55.803 -0.031 0.000 0.844 157 Q CB -0.760 27.963 28.738 -0.025 0.000 0.898 157 Q HN 0.471 nan 8.270 nan 0.000 0.426 158 A N -0.679 122.123 122.820 -0.029 0.000 1.883 158 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 158 A C 2.283 179.858 177.584 -0.015 0.000 1.186 158 A CA 1.816 53.842 52.037 -0.019 0.000 0.624 158 A CB -0.995 17.994 19.000 -0.018 0.000 0.822 158 A HN 0.271 nan 8.150 nan 0.000 0.444 159 V N -0.001 119.900 119.914 -0.023 0.000 2.261 159 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 159 V C 2.759 178.850 176.094 -0.005 0.000 1.047 159 V CA 2.538 64.833 62.300 -0.008 0.000 1.015 159 V CB -1.398 30.415 31.823 -0.017 0.000 0.642 159 V HN 0.654 nan 8.190 nan 0.000 0.446 160 T N -0.815 113.731 114.554 -0.014 0.000 2.867 160 T HA -0.193 4.156 4.350 -0.000 0.000 0.268 160 T C 1.850 176.546 174.700 -0.007 0.000 1.057 160 T CA 1.471 63.565 62.100 -0.010 0.000 1.136 160 T CB -0.206 68.654 68.868 -0.013 0.000 0.874 160 T HN 0.419 nan 8.240 nan 0.000 0.466 161 E N 0.796 120.991 120.200 -0.008 0.000 2.150 161 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 161 E C 1.603 178.201 176.600 -0.003 0.000 0.985 161 E CA 1.121 57.518 56.400 -0.006 0.000 0.814 161 E CB -0.255 29.442 29.700 -0.006 0.000 0.752 161 E HN 0.574 nan 8.360 nan 0.000 0.466 162 G N -1.950 106.849 108.800 -0.002 0.000 3.290 162 G HA2 0.044 4.004 3.960 -0.000 0.000 0.220 162 G HA3 0.044 4.004 3.960 -0.000 0.000 0.220 162 G C 0.073 174.973 174.900 0.000 0.000 0.940 162 G CA -0.177 44.923 45.100 -0.001 0.000 0.884 162 G HN 0.420 nan 8.290 nan 0.000 0.649 163 A N 0.306 123.128 122.820 0.003 0.000 2.407 163 A HA 0.581 4.901 4.320 -0.000 0.000 0.248 163 A C 0.903 178.496 177.584 0.015 0.000 1.082 163 A CA 0.707 52.748 52.037 0.007 0.000 0.785 163 A CB 0.396 19.404 19.000 0.013 0.000 1.020 163 A HN 0.166 nan 8.150 nan 0.000 0.489 164 D N -0.539 119.867 120.400 0.010 0.000 2.380 164 D HA 0.086 4.726 4.640 -0.000 0.000 0.212 164 D C -0.322 175.990 176.300 0.019 0.000 1.021 164 D CA 0.659 54.665 54.000 0.009 0.000 0.884 164 D CB 0.539 41.334 40.800 -0.008 0.000 1.001 164 D HN 0.616 nan 8.370 nan 0.000 0.506 165 D N -1.191 119.223 120.400 0.023 0.000 2.713 165 D HA 0.188 4.827 4.640 -0.000 0.000 0.306 165 D C -1.577 174.773 176.300 0.082 0.000 1.299 165 D CA -0.609 53.406 54.000 0.024 0.000 0.823 165 D CB 1.614 42.361 40.800 -0.089 0.000 1.353 165 D HN -0.062 nan 8.370 nan 0.000 0.447 166 Y N -0.844 119.409 120.300 -0.078 0.000 2.553 166 Y HA 0.768 5.318 4.550 -0.000 0.000 0.347 166 Y C -1.643 174.183 175.900 -0.124 0.000 1.019 166 Y CA -1.057 56.990 58.100 -0.088 0.000 1.032 166 Y CB 1.339 39.765 38.460 -0.057 0.000 1.284 166 Y HN 0.267 nan 8.280 nan 0.000 0.466 167 L N 2.148 123.332 121.223 -0.065 0.000 2.354 167 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 167 L C -0.971 175.917 176.870 0.030 0.000 1.005 167 L CA -0.895 53.831 54.840 -0.191 0.000 0.819 167 L CB 2.488 44.236 42.059 -0.518 0.000 1.311 167 L HN 0.846 nan 8.230 nan 0.000 0.423 168 E N 2.210 122.459 120.200 0.081 0.000 2.176 168 E HA 0.296 4.646 4.350 -0.000 0.000 0.267 168 E C -1.182 175.569 176.600 0.251 0.000 0.893 168 E CA -0.720 55.784 56.400 0.173 0.000 0.761 168 E CB 1.397 31.200 29.700 0.172 0.000 1.133 168 E HN 0.329 nan 8.360 nan 0.000 0.409 169 K N 4.366 124.906 120.400 0.234 0.000 2.322 169 K HA 0.266 4.586 4.320 -0.000 0.000 0.283 169 K C -2.143 174.523 176.600 0.111 0.000 1.042 169 K CA -1.424 54.990 56.287 0.213 0.000 0.958 169 K CB 0.453 33.040 32.500 0.145 0.000 0.984 169 K HN 0.354 nan 8.250 nan 0.000 0.473 170 P HA 0.306 nan 4.420 nan 0.000 0.284 170 P C -1.164 176.179 177.300 0.072 0.000 1.258 170 P CA -0.639 62.457 63.100 -0.008 0.000 0.824 170 P CB 0.515 32.168 31.700 -0.079 0.000 1.038 171 F N -0.888 119.061 119.950 -0.002 0.000 2.577 171 F HA 0.657 5.184 4.527 -0.000 0.000 0.318 171 F C -0.018 175.776 175.800 -0.011 0.000 1.065 171 F CA -1.254 56.741 58.000 -0.008 0.000 0.929 171 F CB 0.912 39.901 39.000 -0.017 0.000 1.237 171 F HN 0.219 nan 8.300 nan 0.000 0.468 172 D N 0.405 120.899 120.400 0.158 0.000 2.511 172 D HA 0.207 4.847 4.640 -0.000 0.000 0.276 172 D C -0.009 176.396 176.300 0.176 0.000 1.220 172 D CA -0.411 53.636 54.000 0.078 0.000 1.077 172 D CB 0.108 40.937 40.800 0.049 0.000 1.126 172 D HN 0.744 nan 8.370 nan 0.000 0.583 173 N N -0.644 118.115 118.700 0.099 0.000 2.142 173 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 173 N C 1.039 176.601 175.510 0.086 0.000 1.023 173 N CA 0.954 54.064 53.050 0.100 0.000 0.852 173 N CB 0.044 38.567 38.487 0.060 0.000 0.998 173 N HN 0.403 nan 8.380 nan 0.000 0.424 174 D N 0.852 121.296 120.400 0.073 0.000 2.144 174 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 174 D C 1.973 178.293 176.300 0.033 0.000 0.978 174 D CA 0.666 54.699 54.000 0.055 0.000 0.833 174 D CB -0.130 40.702 40.800 0.054 0.000 0.961 174 D HN 0.274 nan 8.370 nan 0.000 0.470 175 A N 1.214 124.065 122.820 0.051 0.000 1.877 175 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 175 A C 2.168 179.697 177.584 -0.092 0.000 1.186 175 A CA 0.987 53.026 52.037 0.003 0.000 0.620 175 A CB -0.699 18.340 19.000 0.064 0.000 0.822 175 A HN 0.235 nan 8.150 nan 0.000 0.443 176 L N -0.106 121.075 121.223 -0.069 0.000 2.017 176 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 176 L C 2.275 179.023 176.870 -0.203 0.000 1.073 176 L CA 1.773 56.495 54.840 -0.197 0.000 0.745 176 L CB -0.660 41.360 42.059 -0.065 0.000 0.894 176 L HN 0.402 nan 8.230 nan 0.000 0.432 177 L N -0.605 120.528 121.223 -0.151 0.000 2.046 177 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 177 L C 2.309 178.968 176.870 -0.352 0.000 1.077 177 L CA 1.415 56.082 54.840 -0.288 0.000 0.747 177 L CB -0.883 41.101 42.059 -0.126 0.000 0.896 177 L HN 0.295 nan 8.230 nan 0.000 0.432 178 D N -0.336 119.999 120.400 -0.108 0.000 2.123 178 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 178 D C 2.366 178.620 176.300 -0.077 0.000 0.992 178 D CA 0.900 54.888 54.000 -0.020 0.000 0.833 178 D CB -0.139 40.658 40.800 -0.005 0.000 0.954 178 D HN 0.100 nan 8.370 nan 0.000 0.455 179 R N 0.350 120.756 120.500 -0.156 0.000 2.073 179 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 179 R C 2.280 178.480 176.300 -0.166 0.000 1.134 179 R CA 0.458 56.450 56.100 -0.180 0.000 0.952 179 R CB -0.811 29.340 30.300 -0.248 0.000 0.850 179 R HN 0.277 nan 8.270 nan 0.000 0.433 180 I N 0.255 120.683 120.570 -0.237 0.000 2.179 180 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 180 I C 2.147 178.231 176.117 -0.054 0.000 1.088 180 I CA 1.454 62.607 61.300 -0.246 0.000 1.357 180 I CB -1.396 36.357 38.000 -0.412 0.000 1.051 180 I HN 0.281 nan 8.210 nan 0.000 0.409 181 H N 0.339 119.442 119.070 0.055 0.000 2.352 181 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 181 H C 1.875 177.234 175.328 0.052 0.000 1.097 181 H CA 1.354 57.460 56.048 0.097 0.000 1.311 181 H CB -0.032 29.780 29.762 0.083 0.000 1.377 181 H HN 0.254 nan 8.280 nan 0.000 0.504 182 D N 0.231 120.703 120.400 0.121 0.000 2.182 182 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 182 D C 1.828 178.149 176.300 0.035 0.000 0.986 182 D CA 0.535 54.566 54.000 0.052 0.000 0.847 182 D CB -0.084 40.716 40.800 -0.000 0.000 0.942 182 D HN 0.148 nan 8.370 nan 0.000 0.467 183 L N -0.350 120.886 121.223 0.021 0.000 2.156 183 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 183 L C 0.832 177.733 176.870 0.053 0.000 1.095 183 L CA 0.708 55.553 54.840 0.009 0.000 0.770 183 L CB -0.016 42.017 42.059 -0.043 0.000 0.914 183 L HN -0.079 nan 8.230 nan 0.000 0.439 184 V N 0.000 119.981 119.914 0.112 0.000 2.409 184 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 184 V CA 0.000 62.385 62.300 0.142 0.000 1.235 184 V CB 0.000 31.974 31.823 0.252 0.000 1.184 184 V HN 0.000 nan 8.190 nan 0.000 0.556