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_L 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 0.000 174.653 174.600 0.088 0.000 1.055 67 S CA 0.000 58.208 58.200 0.013 0.000 1.107 67 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 68 K N 3.325 123.762 120.400 0.062 0.000 2.965 68 K HA 0.270 4.590 4.320 -0.000 0.000 0.216 68 K C -0.246 176.582 176.600 0.380 0.000 1.164 68 K CA -0.189 56.192 56.287 0.156 0.000 1.153 68 K CB 0.325 32.715 32.500 -0.183 0.000 1.045 68 K HN 0.443 nan 8.250 nan 0.000 0.460 69 R N 0.862 121.496 120.500 0.223 0.000 2.338 69 R HA 0.524 4.864 4.340 -0.000 0.000 0.317 69 R C -0.157 176.196 176.300 0.088 0.000 0.968 69 R CA -0.441 55.683 56.100 0.040 0.000 0.849 69 R CB 1.397 31.343 30.300 -0.591 0.000 1.128 69 R HN 0.054 nan 8.270 nan 0.000 0.448 70 I N 3.935 124.660 120.570 0.258 0.000 2.466 70 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 70 I C -0.941 175.348 176.117 0.287 0.000 1.026 70 I CA -1.144 60.233 61.300 0.129 0.000 1.078 70 I CB 2.072 40.010 38.000 -0.103 0.000 1.249 70 I HN 0.305 nan 8.210 nan 0.000 0.429 71 L N 8.277 129.614 121.223 0.190 0.000 2.257 71 L HA 0.456 4.796 4.340 -0.000 0.000 0.290 71 L C -0.622 176.259 176.870 0.019 0.000 1.044 71 L CA -0.185 54.737 54.840 0.137 0.000 0.810 71 L CB 1.291 43.438 42.059 0.147 0.000 1.193 71 L HN 0.314 nan 8.230 nan 0.000 0.425 72 V N 6.419 126.324 119.914 -0.016 0.000 2.364 72 V HA 0.361 4.481 4.120 -0.000 0.000 0.272 72 V C -0.170 175.897 176.094 -0.045 0.000 1.036 72 V CA -0.559 61.721 62.300 -0.032 0.000 0.880 72 V CB 1.347 33.154 31.823 -0.027 0.000 0.991 72 V HN 0.519 nan 8.190 nan 0.000 0.460 73 V N 4.523 124.422 119.914 -0.025 0.000 2.357 73 V HA 0.649 4.769 4.120 -0.000 0.000 0.284 73 V C -0.558 175.545 176.094 0.014 0.000 1.018 73 V CA -0.241 62.048 62.300 -0.019 0.000 0.841 73 V CB 1.483 33.300 31.823 -0.011 0.000 0.991 73 V HN 0.946 nan 8.190 nan 0.000 0.437 74 D N 2.662 123.083 120.400 0.036 0.000 2.812 74 D HA 0.132 4.772 4.640 -0.000 0.000 0.210 74 D C 0.310 176.697 176.300 0.144 0.000 1.260 74 D CA -0.333 53.714 54.000 0.078 0.000 0.817 74 D CB 2.174 43.023 40.800 0.082 0.000 1.694 74 D HN 0.603 nan 8.370 nan 0.000 0.530 75 D N 1.346 121.818 120.400 0.119 0.000 2.277 75 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 75 D C 0.144 176.493 176.300 0.082 0.000 0.962 75 D CA 0.144 54.220 54.000 0.126 0.000 0.865 75 D CB 0.260 41.103 40.800 0.072 0.000 0.939 75 D HN 0.353 nan 8.370 nan 0.000 0.510 76 D N 1.254 121.696 120.400 0.070 0.000 2.338 76 D HA -0.017 4.623 4.640 -0.000 0.000 0.255 76 D C 1.003 177.337 176.300 0.057 0.000 1.237 76 D CA -0.023 53.996 54.000 0.032 0.000 0.883 76 D CB 1.228 42.042 40.800 0.024 0.000 1.087 76 D HN 0.176 nan 8.370 nan 0.000 0.485 77 Q N 2.634 122.422 119.800 -0.020 0.000 2.167 77 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 77 Q C 1.816 177.846 176.000 0.050 0.000 0.970 77 Q CA 1.022 56.824 55.803 -0.001 0.000 0.855 77 Q CB 0.138 28.748 28.738 -0.212 0.000 0.911 77 Q HN 0.578 nan 8.270 nan 0.000 0.438 78 A N 0.855 123.682 122.820 0.011 0.000 1.898 78 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 78 A C 2.036 179.626 177.584 0.010 0.000 1.183 78 A CA 1.138 53.179 52.037 0.006 0.000 0.622 78 A CB -0.322 18.671 19.000 -0.012 0.000 0.824 78 A HN 0.260 nan 8.150 nan 0.000 0.444 79 M N 0.408 120.015 119.600 0.011 0.000 2.175 79 M HA 0.034 4.514 4.480 -0.000 0.000 0.264 79 M C 2.104 178.426 176.300 0.037 0.000 1.063 79 M CA 1.460 56.763 55.300 0.005 0.000 1.119 79 M CB -0.748 31.855 32.600 0.005 0.000 1.377 79 M HN 0.372 nan 8.290 nan 0.000 0.415 80 A N -0.405 122.455 122.820 0.067 0.000 1.902 80 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 80 A C 2.353 179.969 177.584 0.052 0.000 1.181 80 A CA 2.009 54.089 52.037 0.072 0.000 0.623 80 A CB -1.364 17.701 19.000 0.108 0.000 0.818 80 A HN 0.605 nan 8.150 nan 0.000 0.443 81 A N -0.259 122.594 122.820 0.055 0.000 1.930 81 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 81 A C 2.474 180.072 177.584 0.024 0.000 1.175 81 A CA 1.896 53.956 52.037 0.038 0.000 0.627 81 A CB -0.906 18.116 19.000 0.037 0.000 0.815 81 A HN 1.000 nan 8.150 nan 0.000 0.443 82 A N 0.027 122.856 122.820 0.015 0.000 1.898 82 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 82 A C 2.104 179.701 177.584 0.021 0.000 1.181 82 A CA 1.473 53.512 52.037 0.003 0.000 0.620 82 A CB -0.584 18.399 19.000 -0.027 0.000 0.819 82 A HN 0.485 nan 8.150 nan 0.000 0.442 83 I N -0.512 120.083 120.570 0.042 0.000 2.179 83 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 83 I C 2.584 178.727 176.117 0.043 0.000 1.088 83 I CA 1.816 63.160 61.300 0.072 0.000 1.357 83 I CB -0.329 37.733 38.000 0.105 0.000 1.051 83 I HN 0.561 nan 8.210 nan 0.000 0.409 84 E N 1.404 121.624 120.200 0.032 0.000 2.085 84 E HA -0.302 4.047 4.350 -0.000 0.000 0.194 84 E C 2.419 179.043 176.600 0.039 0.000 0.994 84 E CA 1.301 57.718 56.400 0.030 0.000 0.801 84 E CB -0.091 29.619 29.700 0.018 0.000 0.743 84 E HN 0.302 nan 8.360 nan 0.000 0.453 85 R N 0.283 120.802 120.500 0.031 0.000 2.083 85 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 85 R C 2.343 178.663 176.300 0.035 0.000 1.137 85 R CA 1.761 57.877 56.100 0.028 0.000 0.951 85 R CB -0.312 29.998 30.300 0.018 0.000 0.851 85 R HN 0.158 nan 8.270 nan 0.000 0.434 86 V N 1.552 121.490 119.914 0.041 0.000 2.287 86 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 86 V C 2.422 178.562 176.094 0.077 0.000 1.053 86 V CA 1.807 64.138 62.300 0.051 0.000 1.027 86 V CB -0.424 31.434 31.823 0.059 0.000 0.646 86 V HN 0.337 nan 8.190 nan 0.000 0.447 87 L N -0.736 120.536 121.223 0.081 0.000 2.056 87 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 87 L C 2.590 179.615 176.870 0.259 0.000 1.078 87 L CA 1.557 56.490 54.840 0.156 0.000 0.749 87 L CB -0.624 41.460 42.059 0.042 0.000 0.901 87 L HN 0.251 nan 8.230 nan 0.000 0.433 88 K N -0.109 120.377 120.400 0.143 0.000 2.097 88 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 88 K C 2.265 178.861 176.600 -0.007 0.000 1.049 88 K CA 1.075 57.420 56.287 0.097 0.000 0.933 88 K CB -0.156 32.381 32.500 0.062 0.000 0.717 88 K HN 0.168 nan 8.250 nan 0.000 0.442 89 R N 1.172 121.660 120.500 -0.021 0.000 2.127 89 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 89 R C 0.950 177.108 176.300 -0.236 0.000 1.134 89 R CA 1.671 57.705 56.100 -0.110 0.000 0.975 89 R CB -0.057 30.224 30.300 -0.032 0.000 0.865 89 R HN 0.067 nan 8.270 nan 0.000 0.447 90 D N -0.742 119.640 120.400 -0.030 0.000 2.325 90 D HA -0.028 4.612 4.640 -0.000 0.000 0.234 90 D C -0.577 175.725 176.300 0.004 0.000 1.122 90 D CA 0.201 54.252 54.000 0.084 0.000 0.850 90 D CB 0.030 41.075 40.800 0.408 0.000 0.921 90 D HN 0.299 nan 8.370 nan 0.000 0.513 91 H N -2.471 116.612 119.070 0.021 0.000 2.969 91 H HA -0.184 4.372 4.556 -0.000 0.000 0.269 91 H C -0.846 174.337 175.328 -0.242 0.000 1.230 91 H CA 0.704 56.680 56.048 -0.120 0.000 1.123 91 H CB -2.152 27.499 29.762 -0.185 0.000 1.289 91 H HN 0.344 nan 8.280 nan 0.000 0.364 92 W N 1.558 122.921 121.300 0.104 0.000 2.438 92 W HA 0.414 5.074 4.660 0.000 0.000 0.324 92 W C 0.901 177.482 176.519 0.103 0.000 1.119 92 W CA -0.563 56.840 57.345 0.097 0.000 1.221 92 W CB 0.794 30.300 29.460 0.077 0.000 1.253 92 W HN 0.092 nan 8.180 nan 0.000 0.555 93 Q N 2.224 122.246 119.800 0.370 0.000 2.295 93 Q HA 0.396 4.736 4.340 -0.000 0.000 0.259 93 Q C -1.027 175.246 176.000 0.456 0.000 0.976 93 Q CA -0.096 55.915 55.803 0.346 0.000 0.923 93 Q CB 0.783 29.723 28.738 0.338 0.000 1.185 93 Q HN 0.408 nan 8.270 nan 0.000 0.410 94 V N 4.094 124.169 119.914 0.269 0.000 2.604 94 V HA 0.469 4.589 4.120 -0.000 0.000 0.305 94 V C -0.517 175.486 176.094 -0.153 0.000 1.043 94 V CA -0.756 61.633 62.300 0.148 0.000 0.888 94 V CB 1.928 33.804 31.823 0.089 0.000 0.995 94 V HN 0.819 nan 8.190 nan 0.000 0.429 95 E N 3.348 123.356 120.200 -0.321 0.000 2.288 95 E HA 0.653 5.003 4.350 -0.000 0.000 0.268 95 E C -1.423 175.039 176.600 -0.229 0.000 0.885 95 E CA -0.791 55.331 56.400 -0.464 0.000 0.767 95 E CB 3.165 32.291 29.700 -0.958 0.000 1.220 95 E HN 0.512 nan 8.360 nan 0.000 0.427 96 I N 1.436 121.871 120.570 -0.224 0.000 2.441 96 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 96 I C -0.540 175.392 176.117 -0.308 0.000 0.994 96 I CA -0.703 60.458 61.300 -0.231 0.000 1.144 96 I CB 1.832 39.689 38.000 -0.238 0.000 1.314 96 I HN 0.460 nan 8.210 nan 0.000 0.445 97 A N 4.591 127.239 122.820 -0.288 0.000 2.343 97 A HA 0.527 4.847 4.320 -0.000 0.000 0.316 97 A C -0.076 177.338 177.584 -0.282 0.000 1.104 97 A CA -0.549 51.327 52.037 -0.268 0.000 0.768 97 A CB 0.551 19.480 19.000 -0.119 0.000 1.213 97 A HN 0.822 nan 8.150 nan 0.000 0.456 98 H N 1.200 120.278 119.070 0.014 0.000 2.575 98 H HA 0.086 4.642 4.556 -0.000 0.000 0.267 98 H C -0.166 175.179 175.328 0.029 0.000 0.966 98 H CA 1.052 57.111 56.048 0.019 0.000 1.165 98 H CB 0.278 30.049 29.762 0.016 0.000 1.433 98 H HN 0.851 nan 8.280 nan 0.000 0.544 99 N N -1.927 116.842 118.700 0.116 0.000 2.732 99 N HA 0.237 4.977 4.740 -0.000 0.000 0.259 99 N C 1.161 176.723 175.510 0.087 0.000 1.402 99 N CA -0.270 52.843 53.050 0.105 0.000 0.829 99 N CB 0.493 39.053 38.487 0.123 0.000 1.495 99 N HN -0.145 nan 8.380 nan 0.000 0.511 100 G N -0.211 108.645 108.800 0.094 0.000 2.440 100 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 100 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 100 G C 0.841 175.802 174.900 0.102 0.000 1.154 100 G CA 0.650 45.800 45.100 0.084 0.000 0.767 100 G HN 0.507 nan 8.290 nan 0.000 0.552 101 F N 1.409 121.367 119.950 0.013 0.000 2.102 101 F HA -0.065 4.461 4.527 -0.000 0.000 0.298 101 F C 2.442 178.247 175.800 0.010 0.000 1.105 101 F CA 1.869 59.876 58.000 0.012 0.000 1.239 101 F CB -0.010 38.998 39.000 0.013 0.000 0.991 101 F HN 0.065 nan 8.300 nan 0.000 0.474 102 D N 0.453 120.865 120.400 0.020 0.000 2.104 102 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 102 D C 2.349 178.576 176.300 -0.123 0.000 0.994 102 D CA 1.489 55.445 54.000 -0.073 0.000 0.830 102 D CB -0.480 40.327 40.800 0.011 0.000 0.959 102 D HN 0.401 nan 8.370 nan 0.000 0.452 103 A N 0.890 123.667 122.820 -0.073 0.000 1.873 103 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 103 A C 2.410 179.942 177.584 -0.086 0.000 1.193 103 A CA 2.535 54.535 52.037 -0.061 0.000 0.629 103 A CB -1.216 17.767 19.000 -0.028 0.000 0.826 103 A HN 0.335 nan 8.150 nan 0.000 0.447 104 G N -0.362 108.362 108.800 -0.126 0.000 2.418 104 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 104 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 104 G C 1.428 176.208 174.900 -0.200 0.000 1.158 104 G CA 1.093 46.105 45.100 -0.147 0.000 0.771 104 G HN 0.362 nan 8.290 nan 0.000 0.545 105 I N 0.832 121.197 120.570 -0.342 0.000 2.252 105 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 105 I C 2.552 178.587 176.117 -0.137 0.000 1.102 105 I CA 1.269 62.384 61.300 -0.309 0.000 1.385 105 I CB -0.709 37.005 38.000 -0.478 0.000 1.064 105 I HN 0.205 nan 8.210 nan 0.000 0.414 106 K N 0.117 120.457 120.400 -0.100 0.000 2.365 106 K HA -0.108 4.212 4.320 -0.000 0.000 0.199 106 K C 2.011 178.649 176.600 0.064 0.000 1.045 106 K CA 0.533 56.819 56.287 -0.001 0.000 0.962 106 K CB -0.065 32.427 32.500 -0.012 0.000 0.759 106 K HN 0.119 nan 8.250 nan 0.000 0.469 107 L N 0.558 121.786 121.223 0.007 0.000 2.079 107 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 107 L C 2.086 178.958 176.870 0.003 0.000 1.081 107 L CA 1.601 56.445 54.840 0.007 0.000 0.752 107 L CB -0.155 41.892 42.059 -0.021 0.000 0.896 107 L HN 0.030 nan 8.230 nan 0.000 0.433 108 S N -2.237 113.457 115.700 -0.009 0.000 2.441 108 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 108 S C 1.808 176.419 174.600 0.018 0.000 1.043 108 S CA 1.017 59.213 58.200 -0.006 0.000 0.948 108 S CB -0.033 63.154 63.200 -0.021 0.000 0.810 108 S HN 0.520 nan 8.310 nan 0.000 0.504 109 T N 1.502 116.077 114.554 0.037 0.000 2.668 109 T HA -0.023 4.327 4.350 -0.000 0.000 0.262 109 T C 1.452 176.238 174.700 0.144 0.000 1.045 109 T CA 1.064 63.206 62.100 0.071 0.000 1.152 109 T CB -0.479 68.426 68.868 0.061 0.000 0.864 109 T HN 0.359 nan 8.240 nan 0.000 0.419 110 F N 1.660 121.596 119.950 -0.023 0.000 2.473 110 F HA 0.233 4.760 4.527 -0.000 0.000 0.294 110 F C 0.635 176.433 175.800 -0.003 0.000 1.103 110 F CA -0.175 57.819 58.000 -0.011 0.000 1.442 110 F CB -0.457 38.535 39.000 -0.015 0.000 1.097 110 F HN 0.212 nan 8.300 nan 0.000 0.547 111 E N 1.443 121.609 120.200 -0.057 0.000 2.222 111 E HA -0.190 4.160 4.350 -0.000 0.000 0.189 111 E C -2.312 174.118 176.600 -0.283 0.000 1.415 111 E CA 0.082 56.396 56.400 -0.143 0.000 0.689 111 E CB -1.617 28.020 29.700 -0.105 0.000 1.107 111 E HN 0.277 nan 8.360 nan 0.000 0.350 112 P HA 0.114 nan 4.420 nan 0.000 0.277 112 P C 0.417 177.636 177.300 -0.134 0.000 1.240 112 P CA 0.053 62.982 63.100 -0.285 0.000 0.798 112 P CB 1.357 32.999 31.700 -0.096 0.000 0.979 113 A N 2.941 125.706 122.820 -0.091 0.000 1.968 113 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 113 A C 1.127 178.684 177.584 -0.044 0.000 1.169 113 A CA 1.096 53.114 52.037 -0.031 0.000 0.638 113 A CB -0.594 18.433 19.000 0.046 0.000 0.812 113 A HN 0.572 nan 8.150 nan 0.000 0.446 114 I N -1.259 119.267 120.570 -0.073 0.000 2.647 114 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 114 I C -0.543 175.525 176.117 -0.081 0.000 1.078 114 I CA -0.297 60.940 61.300 -0.105 0.000 1.048 114 I CB 2.193 40.069 38.000 -0.208 0.000 1.239 114 I HN 0.214 nan 8.210 nan 0.000 0.421 115 M N 5.169 124.728 119.600 -0.068 0.000 2.311 115 M HA 0.463 4.943 4.480 -0.000 0.000 0.325 115 M C -0.585 175.676 176.300 -0.066 0.000 1.061 115 M CA -0.379 54.894 55.300 -0.046 0.000 0.957 115 M CB 1.771 34.356 32.600 -0.025 0.000 1.646 115 M HN 0.724 nan 8.290 nan 0.000 0.434 116 T N 2.867 117.382 114.554 -0.066 0.000 2.799 116 T HA 0.599 4.949 4.350 -0.000 0.000 0.286 116 T C -0.946 173.733 174.700 -0.036 0.000 0.973 116 T CA -0.781 61.277 62.100 -0.070 0.000 1.035 116 T CB 1.222 70.037 68.868 -0.089 0.000 0.932 116 T HN 0.605 nan 8.240 nan 0.000 0.469 117 L N 2.991 124.197 121.223 -0.028 0.000 2.377 117 L HA 0.519 4.859 4.340 -0.000 0.000 0.270 117 L C -0.775 176.099 176.870 0.007 0.000 0.991 117 L CA -0.428 54.408 54.840 -0.007 0.000 0.851 117 L CB 1.525 43.579 42.059 -0.008 0.000 1.218 117 L HN 0.842 nan 8.230 nan 0.000 0.420 118 D N 3.328 123.742 120.400 0.023 0.000 2.348 118 D HA 0.186 4.826 4.640 -0.000 0.000 0.253 118 D C 0.791 177.111 176.300 0.033 0.000 1.161 118 D CA 0.172 54.196 54.000 0.040 0.000 0.876 118 D CB 0.927 41.761 40.800 0.057 0.000 1.160 118 D HN 0.613 nan 8.370 nan 0.000 0.459 119 L N 2.462 123.705 121.223 0.034 0.000 2.629 119 L HA 0.118 4.458 4.340 -0.000 0.000 0.230 119 L C 0.614 177.500 176.870 0.027 0.000 1.151 119 L CA 0.150 55.005 54.840 0.025 0.000 0.924 119 L CB 0.045 42.115 42.059 0.019 0.000 1.137 119 L HN 0.320 nan 8.230 nan 0.000 0.457 120 S N -0.043 115.677 115.700 0.034 0.000 2.741 120 S HA 0.359 4.829 4.470 -0.000 0.000 0.247 120 S C 0.366 174.984 174.600 0.031 0.000 1.050 120 S CA -0.366 57.853 58.200 0.031 0.000 1.025 120 S CB 0.212 63.434 63.200 0.037 0.000 0.897 120 S HN 0.199 nan 8.310 nan 0.000 0.508 121 M N 3.356 122.975 119.600 0.032 0.000 2.105 121 M HA 0.238 4.718 4.480 -0.000 0.000 0.350 121 M C -1.553 174.763 176.300 0.027 0.000 1.308 121 M CA -2.056 53.264 55.300 0.033 0.000 1.108 121 M CB 0.782 33.406 32.600 0.039 0.000 1.622 121 M HN -0.072 nan 8.290 nan 0.000 0.468 122 P HA -0.122 nan 4.420 nan 0.000 0.220 122 P C 0.419 177.730 177.300 0.019 0.000 1.148 122 P CA 1.342 64.453 63.100 0.018 0.000 0.803 122 P CB 0.161 31.870 31.700 0.014 0.000 0.782 123 K N -1.352 119.063 120.400 0.024 0.000 2.358 123 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 123 K C 0.185 176.803 176.600 0.030 0.000 1.025 123 K CA -0.234 56.068 56.287 0.026 0.000 1.104 123 K CB 0.312 32.828 32.500 0.028 0.000 0.855 123 K HN 0.051 nan 8.250 nan 0.000 0.531 124 L N 1.284 122.525 121.223 0.030 0.000 2.376 124 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 124 L C -1.421 175.463 176.870 0.024 0.000 0.987 124 L CA -0.551 54.307 54.840 0.031 0.000 0.828 124 L CB 1.666 43.747 42.059 0.037 0.000 1.249 124 L HN -0.115 nan 8.230 nan 0.000 0.409 125 D N 3.103 123.515 120.400 0.021 0.000 2.316 125 D HA 0.241 4.881 4.640 -0.000 0.000 0.245 125 D C 1.031 177.339 176.300 0.013 0.000 1.171 125 D CA 0.396 54.404 54.000 0.015 0.000 0.856 125 D CB 2.023 42.830 40.800 0.013 0.000 1.090 125 D HN 0.804 nan 8.370 nan 0.000 0.476 126 G N 3.829 112.636 108.800 0.011 0.000 2.422 126 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 126 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 126 G C 1.695 176.597 174.900 0.004 0.000 1.146 126 G CA 0.279 45.383 45.100 0.008 0.000 0.769 126 G HN 0.565 nan 8.290 nan 0.000 0.547 127 L N 0.365 121.589 121.223 0.002 0.000 2.083 127 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 127 L C 2.535 179.406 176.870 0.002 0.000 1.083 127 L CA 1.230 56.069 54.840 -0.001 0.000 0.752 127 L CB -0.334 41.724 42.059 -0.003 0.000 0.899 127 L HN 0.126 nan 8.230 nan 0.000 0.433 128 D N -0.496 119.908 120.400 0.006 0.000 2.117 128 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 128 D C 2.291 178.597 176.300 0.009 0.000 0.987 128 D CA 1.074 55.079 54.000 0.009 0.000 0.829 128 D CB -0.282 40.526 40.800 0.014 0.000 0.961 128 D HN 0.094 nan 8.370 nan 0.000 0.460 129 V N 1.263 121.182 119.914 0.009 0.000 2.287 129 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 129 V C 2.518 178.613 176.094 0.001 0.000 1.053 129 V CA 1.295 63.598 62.300 0.006 0.000 1.027 129 V CB -0.424 31.402 31.823 0.005 0.000 0.646 129 V HN 0.202 nan 8.190 nan 0.000 0.447 130 I N -0.640 119.930 120.570 -0.001 0.000 2.226 130 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 130 I C 2.753 178.869 176.117 -0.002 0.000 1.100 130 I CA 1.590 62.888 61.300 -0.003 0.000 1.374 130 I CB -0.494 37.503 38.000 -0.004 0.000 1.057 130 I HN 0.201 nan 8.210 nan 0.000 0.413 131 R N 0.136 120.636 120.500 -0.000 0.000 2.075 131 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 131 R C 2.593 178.894 176.300 0.002 0.000 1.126 131 R CA 1.602 57.702 56.100 0.001 0.000 0.963 131 R CB -0.417 29.884 30.300 0.002 0.000 0.858 131 R HN 0.269 nan 8.270 nan 0.000 0.435 132 S N 0.668 116.370 115.700 0.004 0.000 2.368 132 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 132 S C 1.851 176.451 174.600 0.001 0.000 1.030 132 S CA 0.922 59.125 58.200 0.005 0.000 0.999 132 S CB -0.064 63.140 63.200 0.008 0.000 0.844 132 S HN 0.095 nan 8.310 nan 0.000 0.459 133 L N 1.959 123.181 121.223 -0.002 0.000 2.131 133 L HA 0.043 4.382 4.340 -0.000 0.000 0.210 133 L C 2.532 179.400 176.870 -0.004 0.000 1.092 133 L CA 1.797 56.635 54.840 -0.005 0.000 0.759 133 L CB -1.032 41.023 42.059 -0.007 0.000 0.903 133 L HN 0.405 nan 8.230 nan 0.000 0.435 134 R N -1.008 119.490 120.500 -0.003 0.000 2.055 134 R HA -0.140 4.200 4.340 -0.000 0.000 0.226 134 R C 2.210 178.509 176.300 -0.001 0.000 1.135 134 R CA 1.048 57.147 56.100 -0.002 0.000 0.959 134 R CB -0.098 30.201 30.300 -0.002 0.000 0.854 134 R HN 0.235 nan 8.270 nan 0.000 0.431 135 Q N 0.312 120.113 119.800 0.001 0.000 2.170 135 Q HA -0.037 4.303 4.340 -0.000 0.000 0.203 135 Q C 1.301 177.303 176.000 0.003 0.000 0.976 135 Q CA 1.623 57.428 55.803 0.002 0.000 0.858 135 Q CB 0.137 28.878 28.738 0.004 0.000 0.907 135 Q HN 0.382 nan 8.270 nan 0.000 0.433 136 N N -0.110 118.591 118.700 0.002 0.000 2.299 136 N HA 0.044 4.784 4.740 -0.000 0.000 0.187 136 N C -0.746 174.764 175.510 0.000 0.000 1.099 136 N CA 0.178 53.229 53.050 0.002 0.000 0.867 136 N CB 0.508 38.997 38.487 0.003 0.000 0.974 136 N HN 0.100 nan 8.380 nan 0.000 0.477 137 K N 0.766 121.165 120.400 -0.001 0.000 4.007 137 K HA -0.125 4.195 4.320 -0.000 0.000 0.279 137 K C -0.753 175.844 176.600 -0.004 0.000 0.919 137 K CA 0.039 56.324 56.287 -0.003 0.000 0.800 137 K CB -1.366 31.133 32.500 -0.002 0.000 1.572 137 K HN -0.057 nan 8.250 nan 0.000 0.443 138 V N 1.264 121.175 119.914 -0.007 0.000 2.572 138 V HA 0.200 4.320 4.120 -0.000 0.000 0.291 138 V C 1.150 177.238 176.094 -0.010 0.000 1.039 138 V CA 0.099 62.393 62.300 -0.009 0.000 1.055 138 V CB 1.192 33.008 31.823 -0.012 0.000 0.969 138 V HN 0.566 nan 8.190 nan 0.000 0.482 139 A N 4.992 127.806 122.820 -0.010 0.000 2.440 139 A HA 0.366 4.686 4.320 -0.000 0.000 0.251 139 A C 0.838 178.412 177.584 -0.016 0.000 1.089 139 A CA -0.325 51.705 52.037 -0.011 0.000 0.779 139 A CB -0.337 18.657 19.000 -0.010 0.000 1.022 139 A HN 1.080 nan 8.150 nan 0.000 0.492 140 N N 1.236 119.926 118.700 -0.017 0.000 2.641 140 N HA -0.146 4.594 4.740 -0.000 0.000 0.267 140 N C -0.505 174.990 175.510 -0.025 0.000 1.087 140 N CA 1.052 54.089 53.050 -0.022 0.000 0.731 140 N CB -0.944 37.526 38.487 -0.028 0.000 0.886 140 N HN 0.874 nan 8.380 nan 0.000 0.547 141 Q N 0.756 120.544 119.800 -0.020 0.000 2.352 141 Q HA 0.295 4.635 4.340 -0.000 0.000 0.260 141 Q C -1.667 174.319 176.000 -0.024 0.000 0.976 141 Q CA -1.031 54.760 55.803 -0.020 0.000 0.881 141 Q CB 0.700 29.428 28.738 -0.016 0.000 1.235 141 Q HN 0.268 nan 8.270 nan 0.000 0.419 142 P HA 0.128 nan 4.420 nan 0.000 0.281 142 P C -1.052 176.230 177.300 -0.029 0.000 1.249 142 P CA -0.363 62.717 63.100 -0.032 0.000 0.810 142 P CB 0.945 32.623 31.700 -0.035 0.000 1.008 143 K N 1.345 121.724 120.400 -0.034 0.000 2.326 143 K HA 0.294 4.614 4.320 -0.000 0.000 0.275 143 K C 0.070 176.642 176.600 -0.046 0.000 1.018 143 K CA -0.325 55.941 56.287 -0.035 0.000 0.962 143 K CB 0.348 32.826 32.500 -0.037 0.000 0.953 143 K HN 0.382 nan 8.250 nan 0.000 0.475 144 I N 3.961 124.508 120.570 -0.038 0.000 2.362 144 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 144 I C -0.417 175.673 176.117 -0.045 0.000 0.994 144 I CA -0.939 60.337 61.300 -0.039 0.000 1.158 144 I CB 0.868 38.854 38.000 -0.023 0.000 1.315 144 I HN 0.414 nan 8.210 nan 0.000 0.451 145 L N 8.110 129.292 121.223 -0.068 0.000 2.265 145 L HA 0.467 4.806 4.340 -0.000 0.000 0.289 145 L C -0.432 176.403 176.870 -0.058 0.000 1.033 145 L CA -0.218 54.573 54.840 -0.082 0.000 0.814 145 L CB 1.410 43.383 42.059 -0.144 0.000 1.203 145 L HN 0.328 nan 8.230 nan 0.000 0.423 146 V N 6.088 125.992 119.914 -0.017 0.000 2.546 146 V HA 0.380 4.500 4.120 -0.000 0.000 0.284 146 V C -0.335 175.760 176.094 0.002 0.000 1.050 146 V CA -0.369 61.935 62.300 0.007 0.000 0.981 146 V CB 1.850 33.694 31.823 0.034 0.000 0.990 146 V HN 0.534 nan 8.190 nan 0.000 0.474 147 V N 5.110 125.026 119.914 0.004 0.000 2.350 147 V HA 0.436 4.556 4.120 -0.000 0.000 0.285 147 V C 0.077 176.206 176.094 0.058 0.000 1.014 147 V CA -0.229 62.079 62.300 0.013 0.000 0.831 147 V CB 1.444 33.281 31.823 0.024 0.000 1.000 147 V HN 0.840 nan 8.190 nan 0.000 0.433 148 S N 3.434 119.182 115.700 0.080 0.000 2.593 148 S HA 0.860 5.330 4.470 -0.000 0.000 0.297 148 S C 0.497 175.147 174.600 0.082 0.000 1.112 148 S CA 0.272 58.515 58.200 0.071 0.000 1.043 148 S CB 1.787 65.025 63.200 0.063 0.000 1.054 148 S HN 0.892 nan 8.310 nan 0.000 0.516 149 G N 1.563 110.398 108.800 0.057 0.000 3.271 149 G HA2 0.349 4.309 3.960 -0.000 0.000 0.174 149 G HA3 0.349 4.309 3.960 -0.000 0.000 0.174 149 G C 0.729 175.653 174.900 0.039 0.000 1.385 149 G CA -0.041 45.091 45.100 0.054 0.000 0.979 149 G HN 0.846 nan 8.290 nan 0.000 0.610 150 L N -1.478 119.762 121.223 0.028 0.000 2.313 150 L HA 0.337 4.677 4.340 -0.000 0.000 0.214 150 L C 0.711 177.587 176.870 0.009 0.000 1.119 150 L CA 0.888 55.739 54.840 0.019 0.000 0.809 150 L CB -0.320 41.748 42.059 0.015 0.000 0.933 150 L HN 0.117 nan 8.230 nan 0.000 0.449 151 D N 0.741 121.145 120.400 0.006 0.000 2.435 151 D HA 0.092 4.732 4.640 -0.000 0.000 0.230 151 D C 0.769 177.059 176.300 -0.016 0.000 1.215 151 D CA 0.126 54.124 54.000 -0.004 0.000 0.947 151 D CB 1.034 41.833 40.800 -0.002 0.000 1.048 151 D HN 0.128 nan 8.370 nan 0.000 0.512 152 K N 1.702 122.088 120.400 -0.023 0.000 2.305 152 K HA 0.117 4.437 4.320 -0.000 0.000 0.199 152 K C 1.774 178.338 176.600 -0.060 0.000 1.047 152 K CA 0.625 56.884 56.287 -0.047 0.000 0.976 152 K CB 0.269 32.743 32.500 -0.043 0.000 0.765 152 K HN 0.354 nan 8.250 nan 0.000 0.474 153 A N 0.933 123.728 122.820 -0.041 0.000 1.930 153 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 153 A C 2.005 179.564 177.584 -0.042 0.000 1.175 153 A CA 1.622 53.635 52.037 -0.040 0.000 0.627 153 A CB -0.301 18.683 19.000 -0.027 0.000 0.815 153 A HN 0.146 nan 8.150 nan 0.000 0.443 154 K N 0.153 120.532 120.400 -0.035 0.000 2.032 154 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 154 K C 1.829 178.401 176.600 -0.047 0.000 1.048 154 K CA 1.537 57.806 56.287 -0.031 0.000 0.927 154 K CB -0.570 31.919 32.500 -0.018 0.000 0.712 154 K HN 0.435 nan 8.250 nan 0.000 0.441 155 L N 0.418 121.600 121.223 -0.067 0.000 1.990 155 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 155 L C 2.503 179.288 176.870 -0.142 0.000 1.072 155 L CA 2.051 56.822 54.840 -0.114 0.000 0.755 155 L CB -0.447 41.510 42.059 -0.170 0.000 0.889 155 L HN 0.394 nan 8.230 nan 0.000 0.432 156 Q N -0.243 119.477 119.800 -0.133 0.000 2.084 156 Q HA -0.299 4.041 4.340 -0.000 0.000 0.202 156 Q C 2.084 178.037 176.000 -0.078 0.000 0.978 156 Q CA 2.153 57.883 55.803 -0.121 0.000 0.844 156 Q CB -0.264 28.416 28.738 -0.097 0.000 0.898 156 Q HN 0.476 nan 8.270 nan 0.000 0.426 157 Q N -0.359 119.406 119.800 -0.058 0.000 2.084 157 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 157 Q C 1.866 177.845 176.000 -0.035 0.000 0.978 157 Q CA 2.110 57.889 55.803 -0.039 0.000 0.844 157 Q CB -0.741 27.980 28.738 -0.029 0.000 0.898 157 Q HN 0.456 nan 8.270 nan 0.000 0.426 158 A N -0.627 122.170 122.820 -0.039 0.000 1.883 158 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 158 A C 2.292 179.859 177.584 -0.028 0.000 1.186 158 A CA 1.853 53.872 52.037 -0.029 0.000 0.624 158 A CB -1.021 17.963 19.000 -0.027 0.000 0.822 158 A HN 0.280 nan 8.150 nan 0.000 0.444 159 V N -0.106 119.781 119.914 -0.046 0.000 2.295 159 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 159 V C 2.769 178.850 176.094 -0.023 0.000 1.049 159 V CA 2.525 64.805 62.300 -0.033 0.000 1.024 159 V CB -1.347 30.435 31.823 -0.068 0.000 0.648 159 V HN 0.649 nan 8.190 nan 0.000 0.447 160 T N -0.603 113.933 114.554 -0.030 0.000 2.788 160 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 160 T C 1.696 176.387 174.700 -0.015 0.000 1.044 160 T CA 1.304 63.392 62.100 -0.021 0.000 1.139 160 T CB -0.256 68.598 68.868 -0.024 0.000 0.867 160 T HN 0.555 nan 8.240 nan 0.000 0.454 161 E N 0.339 120.529 120.200 -0.015 0.000 2.418 161 E HA 0.099 4.449 4.350 -0.000 0.000 0.197 161 E C 1.609 178.204 176.600 -0.008 0.000 1.026 161 E CA 0.571 56.965 56.400 -0.011 0.000 0.862 161 E CB 0.068 29.762 29.700 -0.011 0.000 0.799 161 E HN 0.637 nan 8.360 nan 0.000 0.518 162 G N 0.414 109.209 108.800 -0.007 0.000 2.559 162 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.202 162 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.202 162 G C 0.216 175.115 174.900 -0.002 0.000 0.992 162 G CA -0.225 44.872 45.100 -0.004 0.000 0.764 162 G HN 0.333 nan 8.290 nan 0.000 0.525 163 A N 0.604 123.423 122.820 -0.001 0.000 2.548 163 A HA 0.479 4.799 4.320 -0.000 0.000 0.247 163 A C 1.004 178.596 177.584 0.014 0.000 1.067 163 A CA 1.232 53.271 52.037 0.004 0.000 0.757 163 A CB 0.065 19.070 19.000 0.009 0.000 0.996 163 A HN 0.287 nan 8.150 nan 0.000 0.504 164 D N 0.425 120.828 120.400 0.005 0.000 2.269 164 D HA 0.077 4.717 4.640 -0.000 0.000 0.208 164 D C 0.270 176.580 176.300 0.016 0.000 0.963 164 D CA 1.585 55.588 54.000 0.004 0.000 0.864 164 D CB 0.292 41.085 40.800 -0.012 0.000 0.936 164 D HN 0.638 nan 8.370 nan 0.000 0.505 165 D N -2.342 118.072 120.400 0.024 0.000 2.725 165 D HA 0.164 4.804 4.640 -0.000 0.000 0.292 165 D C -1.693 174.660 176.300 0.089 0.000 1.288 165 D CA -0.806 53.218 54.000 0.040 0.000 0.784 165 D CB 0.981 41.743 40.800 -0.064 0.000 1.308 165 D HN -0.003 nan 8.370 nan 0.000 0.429 166 Y N -0.659 119.590 120.300 -0.084 0.000 2.581 166 Y HA 0.789 5.339 4.550 0.000 0.000 0.345 166 Y C -1.687 174.134 175.900 -0.131 0.000 1.036 166 Y CA -1.022 57.022 58.100 -0.094 0.000 1.042 166 Y CB 1.351 39.774 38.460 -0.062 0.000 1.289 166 Y HN 0.317 nan 8.280 nan 0.000 0.471 167 L N 2.244 123.404 121.223 -0.105 0.000 2.333 167 L HA 0.568 4.908 4.340 -0.000 0.000 0.263 167 L C -0.925 175.948 176.870 0.005 0.000 1.014 167 L CA -0.958 53.743 54.840 -0.231 0.000 0.820 167 L CB 2.539 44.279 42.059 -0.532 0.000 1.352 167 L HN 0.809 nan 8.230 nan 0.000 0.421 168 E N 1.826 122.052 120.200 0.043 0.000 2.222 168 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 168 E C -1.323 175.420 176.600 0.238 0.000 0.884 168 E CA -0.877 55.614 56.400 0.152 0.000 0.764 168 E CB 2.685 32.478 29.700 0.155 0.000 1.169 168 E HN 0.335 nan 8.360 nan 0.000 0.413 169 K N 3.107 123.640 120.400 0.222 0.000 2.205 169 K HA 0.320 4.640 4.320 -0.000 0.000 0.279 169 K C -2.061 174.603 176.600 0.106 0.000 1.027 169 K CA -1.547 54.864 56.287 0.206 0.000 0.932 169 K CB 0.634 33.226 32.500 0.153 0.000 1.032 169 K HN 0.308 nan 8.250 nan 0.000 0.466 170 P HA 0.257 nan 4.420 nan 0.000 0.288 170 P C -1.137 176.208 177.300 0.076 0.000 1.267 170 P CA -0.486 62.617 63.100 0.005 0.000 0.815 170 P CB 0.460 32.129 31.700 -0.052 0.000 0.989 171 F N -0.166 119.780 119.950 -0.005 0.000 2.561 171 F HA 0.648 5.175 4.527 -0.000 0.000 0.321 171 F C -0.169 175.622 175.800 -0.014 0.000 1.065 171 F CA -1.246 56.747 58.000 -0.013 0.000 0.934 171 F CB 1.054 40.039 39.000 -0.024 0.000 1.215 171 F HN 0.217 nan 8.300 nan 0.000 0.471 172 D N 0.199 120.701 120.400 0.170 0.000 2.478 172 D HA 0.252 4.892 4.640 -0.000 0.000 0.263 172 D C 0.129 176.534 176.300 0.176 0.000 1.153 172 D CA -0.612 53.435 54.000 0.078 0.000 1.038 172 D CB 0.310 41.138 40.800 0.047 0.000 1.120 172 D HN 0.748 nan 8.370 nan 0.000 0.564 173 N N -0.543 118.213 118.700 0.094 0.000 2.036 173 N HA -0.182 4.558 4.740 -0.000 0.000 0.195 173 N C 0.894 176.460 175.510 0.094 0.000 1.037 173 N CA 1.396 54.505 53.050 0.098 0.000 0.855 173 N CB -0.061 38.461 38.487 0.059 0.000 1.033 173 N HN 0.461 nan 8.380 nan 0.000 0.423 174 D N 0.646 121.092 120.400 0.076 0.000 2.178 174 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 174 D C 1.930 178.253 176.300 0.037 0.000 0.974 174 D CA 0.646 54.682 54.000 0.060 0.000 0.841 174 D CB -0.204 40.630 40.800 0.056 0.000 0.953 174 D HN 0.283 nan 8.370 nan 0.000 0.478 175 A N 1.018 123.869 122.820 0.052 0.000 1.902 175 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 175 A C 2.175 179.702 177.584 -0.095 0.000 1.181 175 A CA 0.940 52.977 52.037 0.000 0.000 0.623 175 A CB -0.641 18.393 19.000 0.057 0.000 0.818 175 A HN 0.234 nan 8.150 nan 0.000 0.443 176 L N -0.174 121.014 121.223 -0.059 0.000 2.017 176 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 176 L C 2.279 179.027 176.870 -0.203 0.000 1.073 176 L CA 1.729 56.459 54.840 -0.184 0.000 0.745 176 L CB -0.511 41.533 42.059 -0.026 0.000 0.894 176 L HN 0.396 nan 8.230 nan 0.000 0.432 177 L N -0.634 120.501 121.223 -0.145 0.000 2.046 177 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 177 L C 2.270 178.927 176.870 -0.355 0.000 1.077 177 L CA 1.225 55.894 54.840 -0.285 0.000 0.747 177 L CB -0.919 41.100 42.059 -0.067 0.000 0.896 177 L HN 0.284 nan 8.230 nan 0.000 0.432 178 D N -0.139 120.199 120.400 -0.104 0.000 2.104 178 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 178 D C 2.382 178.629 176.300 -0.088 0.000 0.994 178 D CA 0.983 54.969 54.000 -0.022 0.000 0.830 178 D CB -0.150 40.642 40.800 -0.013 0.000 0.959 178 D HN 0.105 nan 8.370 nan 0.000 0.452 179 R N 0.281 120.681 120.500 -0.168 0.000 2.092 179 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 179 R C 2.231 178.416 176.300 -0.191 0.000 1.119 179 R CA 0.374 56.359 56.100 -0.191 0.000 0.970 179 R CB -0.611 29.533 30.300 -0.259 0.000 0.864 179 R HN 0.290 nan 8.270 nan 0.000 0.440 180 I N 0.138 120.543 120.570 -0.275 0.000 2.202 180 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 180 I C 2.052 178.091 176.117 -0.130 0.000 1.091 180 I CA 1.450 62.562 61.300 -0.314 0.000 1.368 180 I CB -1.293 36.408 38.000 -0.499 0.000 1.058 180 I HN 0.253 nan 8.210 nan 0.000 0.410 181 H N -0.078 119.016 119.070 0.040 0.000 2.387 181 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 181 H C 2.043 177.401 175.328 0.051 0.000 1.090 181 H CA 1.246 57.355 56.048 0.101 0.000 1.332 181 H CB 0.053 29.874 29.762 0.098 0.000 1.386 181 H HN 0.313 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