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 3b8n_1_C DATA FIRST_RESID 65 DATA SEQUENCE WTSAAVVTPP EPVQWQELEK TFTKLRVLDL DIKIDRTEAF NLFIKKFQSV DATA SEQUENCE SLLEEYLRSS PYVMDQXXXX XXXXLDLHRA IVALSEKMKA VDDXXXXXXX DATA SEQUENCE XXSLYTSWTL SFTAPTSEEA QTVLSGYIDY ISALVVKESI ENVRNKLEIK DATA SEQUENCE TQFEKEKLAQ DRIKMKNQLD ANIQRLNYSL DIANAAGIKK PVYXXXXXXX DATA SEQUENCE XDPDFSISLG ADGIERKLEI EKAVTDVAEL NGELRNRQYL VEQLTKANIN DATA SEQUENCE DVNFTPFKYQ LSPSLP 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 65 W HA 0.000 nan 4.660 nan 0.000 0.303 65 W C 0.000 176.503 176.519 -0.027 0.000 1.175 65 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 65 W CB 0.000 29.451 29.460 -0.016 0.000 1.126 66 T N 2.011 116.437 114.554 -0.213 0.000 2.840 66 T HA 0.451 4.801 4.350 0.000 0.000 0.287 66 T C -0.541 174.129 174.700 -0.049 0.000 0.991 66 T CA -0.399 61.581 62.100 -0.200 0.000 0.964 66 T CB 1.934 70.612 68.868 -0.318 0.000 0.954 66 T HN 0.088 nan 8.240 nan 0.000 0.438 67 S N 2.099 117.819 115.700 0.033 0.000 2.541 67 S HA 0.800 5.270 4.470 0.000 0.000 0.283 67 S C -0.277 174.376 174.600 0.088 0.000 1.196 67 S CA -0.540 57.707 58.200 0.079 0.000 1.062 67 S CB 0.445 63.727 63.200 0.137 0.000 1.009 67 S HN 0.929 nan 8.310 nan 0.000 0.502 68 A N 2.732 125.592 122.820 0.067 0.000 2.413 68 A HA 0.935 5.255 4.320 0.000 0.000 0.307 68 A C -0.724 176.904 177.584 0.073 0.000 1.087 68 A CA -0.570 51.511 52.037 0.073 0.000 0.750 68 A CB 1.591 20.616 19.000 0.042 0.000 1.296 68 A HN 1.304 nan 8.150 nan 0.000 0.423 69 A N 0.654 123.533 122.820 0.098 0.000 2.422 69 A HA 0.691 5.011 4.320 0.000 0.000 0.302 69 A C -1.217 176.452 177.584 0.141 0.000 1.041 69 A CA -0.434 51.674 52.037 0.118 0.000 0.708 69 A CB 1.456 20.570 19.000 0.189 0.000 1.257 69 A HN 1.262 nan 8.150 nan 0.000 0.414 70 V N 2.145 122.163 119.914 0.174 0.000 2.417 70 V HA 0.605 4.725 4.120 0.000 0.000 0.291 70 V C -0.425 175.818 176.094 0.249 0.000 1.024 70 V CA -0.492 61.920 62.300 0.188 0.000 0.861 70 V CB 1.450 33.367 31.823 0.156 0.000 0.985 70 V HN 0.708 nan 8.190 nan 0.000 0.436 71 V N 3.779 123.833 119.914 0.233 0.000 2.656 71 V HA 0.715 4.835 4.120 0.000 0.000 0.307 71 V C -0.177 176.120 176.094 0.339 0.000 1.051 71 V CA -0.129 62.292 62.300 0.201 0.000 0.893 71 V CB 2.576 34.374 31.823 -0.041 0.000 0.999 71 V HN 0.958 nan 8.190 nan 0.000 0.426 72 T N 5.993 120.702 114.554 0.259 0.000 2.903 72 T HA 0.576 4.926 4.350 0.000 0.000 0.299 72 T C -2.950 171.630 174.700 -0.200 0.000 1.093 72 T CA -1.811 60.289 62.100 -0.000 0.000 1.002 72 T CB 2.326 71.187 68.868 -0.011 0.000 1.127 72 T HN 0.371 nan 8.240 nan 0.000 0.488 73 P HA 0.147 nan 4.420 nan 0.000 0.265 73 P C -2.468 174.707 177.300 -0.209 0.000 1.187 73 P CA -0.746 62.056 63.100 -0.497 0.000 0.766 73 P CB -0.172 31.213 31.700 -0.524 0.000 0.820 74 P HA 0.133 nan 4.420 nan 0.000 0.272 74 P C -0.360 176.781 177.300 -0.265 0.000 1.230 74 P CA 0.183 63.175 63.100 -0.179 0.000 0.788 74 P CB 0.734 32.336 31.700 -0.163 0.000 0.949 75 E N 2.027 122.121 120.200 -0.177 0.000 2.248 75 E HA 0.207 4.557 4.350 0.000 0.000 0.272 75 E C -1.526 174.991 176.600 -0.139 0.000 1.008 75 E CA -1.872 54.432 56.400 -0.161 0.000 0.856 75 E CB 0.401 30.039 29.700 -0.102 0.000 1.120 75 E HN 0.289 nan 8.360 nan 0.000 0.397 76 P HA -0.242 nan 4.420 nan 0.000 0.217 76 P C 1.351 178.673 177.300 0.036 0.000 1.151 76 P CA 1.237 64.296 63.100 -0.068 0.000 0.849 76 P CB -0.035 31.633 31.700 -0.053 0.000 0.787 77 V N -1.502 118.421 119.914 0.015 0.000 2.568 77 V HA -0.283 3.837 4.120 0.000 0.000 0.253 77 V C 1.792 177.926 176.094 0.067 0.000 1.072 77 V CA 1.808 64.126 62.300 0.030 0.000 1.084 77 V CB -1.607 30.219 31.823 0.005 0.000 0.676 77 V HN 0.159 nan 8.190 nan 0.000 0.469 78 Q N -1.571 118.297 119.800 0.113 0.000 2.435 78 Q HA 0.016 4.356 4.340 0.000 0.000 0.207 78 Q C 1.783 177.963 176.000 0.300 0.000 0.956 78 Q CA 1.164 57.076 55.803 0.182 0.000 0.917 78 Q CB -0.049 28.811 28.738 0.203 0.000 0.997 78 Q HN 0.864 nan 8.270 nan 0.000 0.497 79 W N 0.411 121.644 121.300 -0.112 0.000 3.220 79 W HA 0.038 4.699 4.660 0.000 0.000 0.328 79 W C 1.558 177.964 176.519 -0.188 0.000 1.205 79 W CA 0.033 57.273 57.345 -0.176 0.000 1.773 79 W CB 0.717 30.092 29.460 -0.142 0.000 1.086 79 W HN 0.260 nan 8.180 nan 0.000 0.622 80 Q N 1.179 120.994 119.800 0.026 0.000 2.124 80 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 80 Q C 1.861 177.773 176.000 -0.147 0.000 0.977 80 Q CA 1.864 57.640 55.803 -0.044 0.000 0.850 80 Q CB -0.319 28.409 28.738 -0.017 0.000 0.901 80 Q HN 0.248 nan 8.270 nan 0.000 0.429 81 E N -0.566 119.530 120.200 -0.173 0.000 2.077 81 E HA -0.171 4.179 4.350 0.000 0.000 0.193 81 E C 1.905 178.285 176.600 -0.367 0.000 0.989 81 E CA 1.135 57.409 56.400 -0.211 0.000 0.800 81 E CB -0.124 29.483 29.700 -0.155 0.000 0.746 81 E HN 0.416 nan 8.360 nan 0.000 0.452 82 L N 0.537 121.412 121.223 -0.581 0.000 2.042 82 L HA -0.211 4.129 4.340 0.000 0.000 0.210 82 L C 2.532 178.691 176.870 -1.185 0.000 1.076 82 L CA 1.261 55.499 54.840 -1.002 0.000 0.749 82 L CB -0.274 40.922 42.059 -1.439 0.000 0.893 82 L HN 0.121 nan 8.230 nan 0.000 0.432 83 E N 0.304 120.080 120.200 -0.707 0.000 2.153 83 E HA -0.200 4.150 4.350 0.000 0.000 0.194 83 E C 2.110 178.566 176.600 -0.240 0.000 0.988 83 E CA 1.176 57.348 56.400 -0.380 0.000 0.811 83 E CB 0.094 29.749 29.700 -0.075 0.000 0.746 83 E HN 0.279 nan 8.360 nan 0.000 0.466 84 K N -0.763 119.499 120.400 -0.230 0.000 2.057 84 K HA -0.095 4.226 4.320 0.000 0.000 0.207 84 K C 2.253 178.771 176.600 -0.136 0.000 1.049 84 K CA 1.554 57.758 56.287 -0.138 0.000 0.931 84 K CB -0.304 32.126 32.500 -0.117 0.000 0.714 84 K HN 0.102 nan 8.250 nan 0.000 0.440 85 T N 1.121 115.535 114.554 -0.233 0.000 2.746 85 T HA -0.079 4.271 4.350 0.000 0.000 0.267 85 T C 1.551 176.246 174.700 -0.009 0.000 1.039 85 T CA 1.188 63.193 62.100 -0.158 0.000 1.142 85 T CB -0.278 68.457 68.868 -0.222 0.000 0.866 85 T HN 0.197 nan 8.240 nan 0.000 0.444 86 F N 0.999 120.908 119.950 -0.069 0.000 2.408 86 F HA -0.092 4.435 4.527 0.000 0.000 0.300 86 F C 2.647 178.426 175.800 -0.034 0.000 1.090 86 F CA 0.263 58.233 58.000 -0.051 0.000 1.427 86 F CB -0.364 38.608 39.000 -0.045 0.000 1.070 86 F HN 0.152 nan 8.300 nan 0.000 0.549 87 T N -0.678 113.954 114.554 0.130 0.000 2.976 87 T HA -0.067 4.283 4.350 0.000 0.000 0.257 87 T C 1.781 176.508 174.700 0.045 0.000 1.051 87 T CA 0.502 62.647 62.100 0.075 0.000 1.141 87 T CB -0.032 68.861 68.868 0.040 0.000 0.881 87 T HN 0.102 nan 8.240 nan 0.000 0.461 88 K N 0.916 121.333 120.400 0.029 0.000 2.059 88 K HA -0.076 4.244 4.320 0.000 0.000 0.212 88 K C 2.037 178.650 176.600 0.022 0.000 1.050 88 K CA 1.335 57.631 56.287 0.016 0.000 0.927 88 K CB -0.311 32.191 32.500 0.003 0.000 0.714 88 K HN 0.292 nan 8.250 nan 0.000 0.447 89 L N -0.112 121.137 121.223 0.044 0.000 2.131 89 L HA -0.075 4.265 4.340 0.000 0.000 0.206 89 L C 2.586 179.470 176.870 0.023 0.000 1.087 89 L CA 0.793 55.654 54.840 0.035 0.000 0.767 89 L CB -0.385 41.708 42.059 0.056 0.000 0.917 89 L HN 0.192 nan 8.230 nan 0.000 0.441 90 R N 0.474 120.996 120.500 0.037 0.000 2.096 90 R HA -0.132 4.208 4.340 0.000 0.000 0.235 90 R C 2.089 178.398 176.300 0.015 0.000 1.127 90 R CA 1.348 57.461 56.100 0.022 0.000 0.968 90 R CB -0.283 30.038 30.300 0.035 0.000 0.861 90 R HN 0.110 nan 8.270 nan 0.000 0.440 91 V N 0.937 120.861 119.914 0.017 0.000 2.407 91 V HA -0.166 3.954 4.120 0.000 0.000 0.248 91 V C 1.460 177.557 176.094 0.005 0.000 1.055 91 V CA 1.133 63.441 62.300 0.015 0.000 1.049 91 V CB -0.249 31.583 31.823 0.016 0.000 0.662 91 V HN 0.268 nan 8.190 nan 0.000 0.455 92 L N 0.519 121.740 121.223 -0.005 0.000 2.715 92 L HA 0.214 4.554 4.340 0.000 0.000 0.238 92 L C 0.894 177.758 176.870 -0.010 0.000 1.212 92 L CA 0.786 55.614 54.840 -0.020 0.000 1.017 92 L CB -1.478 40.561 42.059 -0.033 0.000 1.269 92 L HN 0.460 nan 8.230 nan 0.000 0.452 93 D N -0.539 119.860 120.400 -0.002 0.000 3.012 93 D HA -0.262 4.378 4.640 0.000 0.000 0.222 93 D C -0.070 176.222 176.300 -0.013 0.000 1.167 93 D CA 0.721 54.720 54.000 -0.002 0.000 0.854 93 D CB -0.944 39.860 40.800 0.007 0.000 1.107 93 D HN 0.212 nan 8.370 nan 0.000 0.421 94 L N 0.897 122.111 121.223 -0.015 0.000 2.295 94 L HA 0.333 4.673 4.340 0.000 0.000 0.281 94 L C -0.491 176.356 176.870 -0.039 0.000 1.018 94 L CA -0.665 54.158 54.840 -0.029 0.000 0.841 94 L CB 1.078 43.124 42.059 -0.021 0.000 1.218 94 L HN -0.100 nan 8.230 nan 0.000 0.424 95 D N 4.969 125.334 120.400 -0.058 0.000 2.380 95 D HA 0.354 4.994 4.640 0.000 0.000 0.230 95 D C -0.557 175.661 176.300 -0.137 0.000 1.154 95 D CA -0.045 53.909 54.000 -0.077 0.000 0.859 95 D CB 0.887 41.649 40.800 -0.063 0.000 1.045 95 D HN 0.152 nan 8.370 nan 0.000 0.495 96 I N 3.291 123.729 120.570 -0.219 0.000 2.498 96 I HA 0.323 4.493 4.170 0.000 0.000 0.290 96 I C 0.078 175.715 176.117 -0.799 0.000 1.032 96 I CA -0.774 60.295 61.300 -0.384 0.000 1.073 96 I CB 1.739 39.558 38.000 -0.301 0.000 1.251 96 I HN 0.150 nan 8.210 nan 0.000 0.426 97 K N 6.423 126.417 120.400 -0.676 0.000 2.385 97 K HA 0.703 5.023 4.320 0.000 0.000 0.248 97 K C -1.109 175.235 176.600 -0.427 0.000 0.955 97 K CA -0.826 55.017 56.287 -0.739 0.000 0.816 97 K CB 2.933 35.278 32.500 -0.259 0.000 1.250 97 K HN 0.349 nan 8.250 nan 0.000 0.434 98 I N 1.609 122.129 120.570 -0.083 0.000 2.390 98 I HA 0.080 4.250 4.170 0.000 0.000 0.283 98 I C -0.524 175.810 176.117 0.363 0.000 1.016 98 I CA -0.726 60.690 61.300 0.192 0.000 1.151 98 I CB 1.346 39.488 38.000 0.238 0.000 1.293 98 I HN 0.556 nan 8.210 nan 0.000 0.458 99 D N 5.189 125.696 120.400 0.178 0.000 2.417 99 D HA 0.081 4.721 4.640 0.000 0.000 0.250 99 D C 1.360 177.696 176.300 0.059 0.000 1.166 99 D CA 0.231 54.288 54.000 0.095 0.000 0.881 99 D CB 1.009 41.828 40.800 0.032 0.000 1.164 99 D HN 0.366 nan 8.370 nan 0.000 0.467 100 R N 1.788 122.160 120.500 -0.214 0.000 2.103 100 R HA -0.129 4.211 4.340 0.000 0.000 0.242 100 R C 1.719 177.924 176.300 -0.158 0.000 1.142 100 R CA 1.837 57.635 56.100 -0.504 0.000 0.960 100 R CB -0.228 29.522 30.300 -0.917 0.000 0.858 100 R HN 0.515 nan 8.270 nan 0.000 0.439 101 T N 0.458 114.959 114.554 -0.089 0.000 2.904 101 T HA -0.071 4.279 4.350 0.000 0.000 0.267 101 T C 1.453 176.233 174.700 0.134 0.000 1.059 101 T CA 1.005 63.114 62.100 0.015 0.000 1.137 101 T CB -0.008 68.847 68.868 -0.023 0.000 0.879 101 T HN 0.370 nan 8.240 nan 0.000 0.467 102 E N 1.202 121.464 120.200 0.102 0.000 2.107 102 E HA 0.007 4.357 4.350 0.000 0.000 0.191 102 E C 2.611 179.310 176.600 0.165 0.000 0.982 102 E CA 0.821 57.293 56.400 0.120 0.000 0.809 102 E CB -0.190 29.563 29.700 0.089 0.000 0.756 102 E HN 0.467 nan 8.360 nan 0.000 0.459 103 A N 1.335 124.287 122.820 0.220 0.000 1.883 103 A HA -0.217 4.103 4.320 0.000 0.000 0.217 103 A C 1.993 179.754 177.584 0.295 0.000 1.186 103 A CA 1.262 53.482 52.037 0.304 0.000 0.624 103 A CB -0.840 18.451 19.000 0.485 0.000 0.822 103 A HN 0.338 nan 8.150 nan 0.000 0.444 104 F N 1.546 121.574 119.950 0.130 0.000 2.065 104 F HA -0.277 4.250 4.527 0.000 0.000 0.298 104 F C 1.943 177.796 175.800 0.090 0.000 1.112 104 F CA 2.444 60.512 58.000 0.114 0.000 1.212 104 F CB -0.645 38.374 39.000 0.032 0.000 0.975 104 F HN 0.355 nan 8.300 nan 0.000 0.476 105 N N 0.088 118.861 118.700 0.123 0.000 2.289 105 N HA -0.183 4.557 4.740 0.000 0.000 0.184 105 N C 1.668 177.107 175.510 -0.118 0.000 1.016 105 N CA 1.027 54.043 53.050 -0.056 0.000 0.872 105 N CB -0.252 38.279 38.487 0.074 0.000 0.973 105 N HN 0.297 nan 8.380 nan 0.000 0.433 106 L N 0.210 121.425 121.223 -0.013 0.000 2.072 106 L HA 0.022 4.362 4.340 0.000 0.000 0.205 106 L C 1.800 178.636 176.870 -0.056 0.000 1.079 106 L CA 1.290 56.123 54.840 -0.011 0.000 0.752 106 L CB -0.771 41.324 42.059 0.061 0.000 0.906 106 L HN 0.100 nan 8.230 nan 0.000 0.436 107 F N 0.050 119.888 119.950 -0.186 0.000 2.069 107 F HA -0.243 4.284 4.527 0.000 0.000 0.298 107 F C 2.209 177.803 175.800 -0.342 0.000 1.113 107 F CA 1.829 59.691 58.000 -0.231 0.000 1.214 107 F CB -0.307 38.568 39.000 -0.209 0.000 0.978 107 F HN 0.037 nan 8.300 nan 0.000 0.474 108 I N 0.909 121.047 120.570 -0.720 0.000 2.163 108 I HA -0.312 3.858 4.170 0.000 0.000 0.243 108 I C 2.473 178.275 176.117 -0.526 0.000 1.085 108 I CA 1.718 62.481 61.300 -0.894 0.000 1.347 108 I CB -1.342 35.943 38.000 -1.192 0.000 1.044 108 I HN 0.282 nan 8.210 nan 0.000 0.408 109 K N 1.244 121.431 120.400 -0.356 0.000 2.063 109 K HA -0.196 4.124 4.320 0.000 0.000 0.208 109 K C 2.120 178.634 176.600 -0.143 0.000 1.048 109 K CA 1.457 57.631 56.287 -0.188 0.000 0.928 109 K CB 0.067 32.497 32.500 -0.117 0.000 0.713 109 K HN 0.240 nan 8.250 nan 0.000 0.442 110 K N -0.323 119.968 120.400 -0.182 0.000 2.097 110 K HA -0.151 4.169 4.320 0.000 0.000 0.205 110 K C 2.024 178.530 176.600 -0.157 0.000 1.050 110 K CA 1.309 57.507 56.287 -0.149 0.000 0.938 110 K CB -0.262 32.140 32.500 -0.164 0.000 0.718 110 K HN 0.147 nan 8.250 nan 0.000 0.442 111 F N 2.720 122.385 119.950 -0.475 0.000 2.126 111 F HA -0.233 4.294 4.527 0.000 0.000 0.299 111 F C 2.064 177.824 175.800 -0.068 0.000 1.096 111 F CA 1.617 59.360 58.000 -0.427 0.000 1.255 111 F CB 0.039 38.602 39.000 -0.728 0.000 0.997 111 F HN 0.032 nan 8.300 nan 0.000 0.479 112 Q N -0.452 119.409 119.800 0.100 0.000 2.482 112 Q HA -0.031 4.309 4.340 0.000 0.000 0.209 112 Q C 0.780 176.804 176.000 0.040 0.000 0.961 112 Q CA 0.442 56.310 55.803 0.109 0.000 0.945 112 Q CB -0.110 28.689 28.738 0.102 0.000 1.012 112 Q HN 0.242 nan 8.270 nan 0.000 0.515 113 S N 0.395 116.105 115.700 0.016 0.000 2.430 113 S HA 0.086 4.556 4.470 0.000 0.000 0.282 113 S C 1.240 175.854 174.600 0.022 0.000 1.186 113 S CA -0.529 57.684 58.200 0.022 0.000 1.060 113 S CB 0.855 64.067 63.200 0.021 0.000 0.966 113 S HN 0.065 nan 8.310 nan 0.000 0.501 114 V N 5.469 125.389 119.914 0.011 0.000 2.392 114 V HA -0.125 3.995 4.120 0.000 0.000 0.249 114 V C 2.610 178.706 176.094 0.003 0.000 1.059 114 V CA 2.296 64.590 62.300 -0.010 0.000 1.051 114 V CB -0.990 30.832 31.823 -0.001 0.000 0.658 114 V HN 0.887 nan 8.190 nan 0.000 0.455 115 S N -0.408 115.311 115.700 0.031 0.000 2.402 115 S HA -0.025 4.445 4.470 0.000 0.000 0.229 115 S C 1.857 176.505 174.600 0.078 0.000 1.021 115 S CA 1.138 59.367 58.200 0.048 0.000 0.974 115 S CB -0.235 62.994 63.200 0.047 0.000 0.800 115 S HN 0.462 nan 8.310 nan 0.000 0.484 116 L N 0.799 122.087 121.223 0.108 0.000 2.109 116 L HA -0.010 4.330 4.340 0.000 0.000 0.207 116 L C 2.315 179.352 176.870 0.277 0.000 1.086 116 L CA 0.856 55.830 54.840 0.224 0.000 0.760 116 L CB -0.353 41.833 42.059 0.213 0.000 0.910 116 L HN 0.325 nan 8.230 nan 0.000 0.437 117 L N -0.102 121.174 121.223 0.089 0.000 2.017 117 L HA -0.252 4.088 4.340 0.000 0.000 0.208 117 L C 2.551 179.337 176.870 -0.141 0.000 1.073 117 L CA 1.658 56.363 54.840 -0.225 0.000 0.745 117 L CB -0.204 41.586 42.059 -0.449 0.000 0.894 117 L HN 0.353 nan 8.230 nan 0.000 0.432 118 E N -0.427 119.731 120.200 -0.070 0.000 2.058 118 E HA -0.310 4.040 4.350 0.000 0.000 0.194 118 E C 1.986 178.564 176.600 -0.036 0.000 0.997 118 E CA 1.375 57.745 56.400 -0.051 0.000 0.801 118 E CB -0.145 29.555 29.700 -0.000 0.000 0.746 118 E HN 0.509 nan 8.360 nan 0.000 0.450 119 E N -0.003 120.211 120.200 0.024 0.000 2.160 119 E HA -0.225 4.125 4.350 0.000 0.000 0.195 119 E C 1.875 178.435 176.600 -0.067 0.000 0.991 119 E CA 0.896 57.318 56.400 0.037 0.000 0.810 119 E CB -0.051 29.739 29.700 0.150 0.000 0.742 119 E HN 0.277 nan 8.360 nan 0.000 0.466 120 Y N 1.037 121.147 120.300 -0.316 0.000 2.130 120 Y HA -0.177 4.373 4.550 0.000 0.000 0.287 120 Y C 1.948 177.635 175.900 -0.355 0.000 1.124 120 Y CA 1.508 59.226 58.100 -0.635 0.000 1.118 120 Y CB -0.490 37.468 38.460 -0.836 0.000 0.994 120 Y HN -0.050 nan 8.280 nan 0.000 0.497 121 L N 0.105 121.043 121.223 -0.475 0.000 1.997 121 L HA -0.326 4.014 4.340 0.000 0.000 0.216 121 L C 2.693 179.360 176.870 -0.339 0.000 1.074 121 L CA 2.049 56.626 54.840 -0.439 0.000 0.763 121 L CB -0.755 41.165 42.059 -0.232 0.000 0.890 121 L HN 0.142 nan 8.230 nan 0.000 0.434 122 R N -0.062 120.306 120.500 -0.221 0.000 2.096 122 R HA -0.183 4.157 4.340 0.000 0.000 0.240 122 R C 2.475 178.676 176.300 -0.165 0.000 1.139 122 R CA 1.940 57.954 56.100 -0.143 0.000 0.952 122 R CB -0.349 29.905 30.300 -0.076 0.000 0.854 122 R HN 0.493 nan 8.270 nan 0.000 0.436 123 S N -0.773 114.797 115.700 -0.218 0.000 2.593 123 S HA 0.042 4.512 4.470 0.000 0.000 0.217 123 S C 0.629 175.091 174.600 -0.229 0.000 0.966 123 S CA -0.252 57.846 58.200 -0.169 0.000 0.914 123 S CB 0.411 63.552 63.200 -0.100 0.000 0.776 123 S HN 0.091 nan 8.310 nan 0.000 0.523 124 S N 2.658 118.127 115.700 -0.384 0.000 2.416 124 S HA 0.411 4.881 4.470 0.000 0.000 0.287 124 S C -1.665 172.847 174.600 -0.147 0.000 1.139 124 S CA -1.580 56.416 58.200 -0.341 0.000 1.058 124 S CB 0.834 63.654 63.200 -0.633 0.000 0.967 124 S HN 0.126 nan 8.310 nan 0.000 0.495 125 P HA -0.167 nan 4.420 nan 0.000 0.216 125 P C 0.938 178.242 177.300 0.005 0.000 1.154 125 P CA 1.140 64.230 63.100 -0.018 0.000 0.865 125 P CB -0.099 31.611 31.700 0.017 0.000 0.789 126 Y N 0.497 120.758 120.300 -0.064 0.000 2.053 126 Y HA -0.263 4.287 4.550 0.000 0.000 0.277 126 Y C 2.129 177.997 175.900 -0.054 0.000 1.159 126 Y CA 1.588 59.663 58.100 -0.040 0.000 1.125 126 Y CB -1.034 37.418 38.460 -0.014 0.000 0.969 126 Y HN -0.287 nan 8.280 nan 0.000 0.492 127 V N 0.403 120.331 119.914 0.024 0.000 2.332 127 V HA -0.404 3.716 4.120 0.000 0.000 0.248 127 V C 2.425 178.443 176.094 -0.127 0.000 1.055 127 V CA 2.154 64.415 62.300 -0.066 0.000 1.038 127 V CB -0.762 30.997 31.823 -0.107 0.000 0.651 127 V HN 0.476 nan 8.190 nan 0.000 0.450 128 M N -0.369 119.160 119.600 -0.118 0.000 2.149 128 M HA -0.178 4.302 4.480 0.000 0.000 0.261 128 M C 1.947 178.183 176.300 -0.106 0.000 1.064 128 M CA 1.637 56.877 55.300 -0.100 0.000 1.102 128 M CB -1.380 31.171 32.600 -0.082 0.000 1.369 128 M HN 0.365 nan 8.290 nan 0.000 0.408 129 D N 0.857 121.172 120.400 -0.141 0.000 2.205 129 D HA -0.138 4.502 4.640 0.000 0.000 0.190 129 D C 1.255 177.471 176.300 -0.140 0.000 1.002 129 D CA 1.143 55.052 54.000 -0.152 0.000 0.848 129 D CB -0.312 40.348 40.800 -0.234 0.000 0.975 129 D HN 0.486 nan 8.370 nan 0.000 0.449 140 D N 0.259 120.670 120.400 0.019 0.000 2.265 140 D HA -0.183 4.457 4.640 0.000 0.000 0.208 140 D C 1.945 178.260 176.300 0.024 0.000 0.977 140 D CA 1.222 55.234 54.000 0.020 0.000 0.871 140 D CB 0.359 41.163 40.800 0.006 0.000 0.925 140 D HN 0.503 nan 8.370 nan 0.000 0.485 141 L N 0.635 121.872 121.223 0.024 0.000 2.030 141 L HA -0.319 4.022 4.340 0.000 0.000 0.222 141 L C 2.549 179.441 176.870 0.036 0.000 1.082 141 L CA 1.843 56.695 54.840 0.021 0.000 0.785 141 L CB -0.452 41.621 42.059 0.022 0.000 0.895 141 L HN 0.283 nan 8.230 nan 0.000 0.439 142 H N 0.247 119.306 119.070 -0.018 0.000 2.289 142 H HA -0.213 4.343 4.556 0.000 0.000 0.296 142 H C 2.357 177.678 175.328 -0.012 0.000 1.091 142 H CA 2.285 58.323 56.048 -0.016 0.000 1.274 142 H CB 0.050 29.804 29.762 -0.013 0.000 1.364 142 H HN 0.396 nan 8.280 nan 0.000 0.490 143 R N 0.280 120.743 120.500 -0.061 0.000 2.139 143 R HA -0.129 4.211 4.340 0.000 0.000 0.243 143 R C 2.564 178.802 176.300 -0.104 0.000 1.145 143 R CA 0.978 57.021 56.100 -0.096 0.000 0.976 143 R CB -0.303 29.985 30.300 -0.020 0.000 0.866 143 R HN 0.299 nan 8.270 nan 0.000 0.449 144 A N 1.717 124.493 122.820 -0.073 0.000 1.841 144 A HA -0.127 4.193 4.320 0.000 0.000 0.214 144 A C 2.216 179.756 177.584 -0.073 0.000 1.195 144 A CA 1.132 53.136 52.037 -0.054 0.000 0.611 144 A CB -0.503 18.477 19.000 -0.033 0.000 0.835 144 A HN 0.158 nan 8.150 nan 0.000 0.443 145 I N -0.180 120.326 120.570 -0.106 0.000 2.151 145 I HA -0.264 3.906 4.170 0.000 0.000 0.243 145 I C 2.404 178.434 176.117 -0.145 0.000 1.080 145 I CA 1.461 62.690 61.300 -0.118 0.000 1.339 145 I CB -0.398 37.530 38.000 -0.120 0.000 1.039 145 I HN 0.169 nan 8.210 nan 0.000 0.409 146 V N 1.067 120.834 119.914 -0.244 0.000 2.287 146 V HA -0.335 3.785 4.120 0.000 0.000 0.248 146 V C 2.668 178.707 176.094 -0.092 0.000 1.053 146 V CA 2.152 64.334 62.300 -0.198 0.000 1.027 146 V CB -1.032 30.638 31.823 -0.255 0.000 0.646 146 V HN 0.531 nan 8.190 nan 0.000 0.447 147 A N -0.777 121.999 122.820 -0.073 0.000 1.969 147 A HA -0.072 4.248 4.320 0.000 0.000 0.218 147 A C 2.219 179.806 177.584 0.005 0.000 1.169 147 A CA 1.414 53.433 52.037 -0.030 0.000 0.635 147 A CB -0.417 18.568 19.000 -0.025 0.000 0.810 147 A HN 0.494 nan 8.150 nan 0.000 0.445 148 L N 0.305 121.542 121.223 0.024 0.000 2.056 148 L HA -0.162 4.178 4.340 0.000 0.000 0.207 148 L C 3.013 179.980 176.870 0.162 0.000 1.078 148 L CA 1.606 56.520 54.840 0.122 0.000 0.749 148 L CB -0.421 41.724 42.059 0.144 0.000 0.901 148 L HN 0.618 nan 8.230 nan 0.000 0.433 149 S N -0.999 114.726 115.700 0.041 0.000 2.442 149 S HA -0.222 4.248 4.470 0.000 0.000 0.236 149 S C 1.642 176.260 174.600 0.030 0.000 1.007 149 S CA 1.132 59.330 58.200 -0.003 0.000 0.965 149 S CB -0.300 62.856 63.200 -0.074 0.000 0.773 149 S HN 0.408 nan 8.310 nan 0.000 0.504 150 E N 0.871 121.091 120.200 0.034 0.000 2.418 150 E HA 0.075 4.425 4.350 0.000 0.000 0.197 150 E C 1.593 178.222 176.600 0.048 0.000 1.026 150 E CA 0.574 56.992 56.400 0.031 0.000 0.862 150 E CB 0.056 29.762 29.700 0.010 0.000 0.799 150 E HN 0.589 nan 8.360 nan 0.000 0.518 151 K N -0.520 119.934 120.400 0.088 0.000 2.374 151 K HA 0.147 4.468 4.320 0.000 0.000 0.196 151 K C -0.033 176.693 176.600 0.210 0.000 1.023 151 K CA -0.077 56.221 56.287 0.019 0.000 1.103 151 K CB 0.510 32.866 32.500 -0.239 0.000 0.848 151 K HN 0.021 nan 8.250 nan 0.000 0.528 152 M N 2.338 122.148 119.600 0.351 0.000 2.143 152 M HA 0.142 4.622 4.480 0.000 0.000 0.348 152 M C -0.507 175.950 176.300 0.262 0.000 1.375 152 M CA 0.446 55.949 55.300 0.338 0.000 1.124 152 M CB 0.651 33.266 32.600 0.025 0.000 1.669 152 M HN -0.105 nan 8.290 nan 0.000 0.469 153 K N 2.458 123.055 120.400 0.328 0.000 2.318 153 K HA 0.863 5.183 4.320 0.000 0.000 0.249 153 K C -1.116 175.713 176.600 0.381 0.000 0.942 153 K CA -0.772 55.685 56.287 0.283 0.000 0.808 153 K CB 2.435 35.031 32.500 0.160 0.000 1.189 153 K HN 0.624 nan 8.250 nan 0.000 0.428 154 A N 1.536 124.563 122.820 0.346 0.000 2.381 154 A HA 0.648 4.968 4.320 0.000 0.000 0.299 154 A C -1.135 176.623 177.584 0.289 0.000 1.049 154 A CA -0.688 51.543 52.037 0.323 0.000 0.715 154 A CB 1.285 20.503 19.000 0.363 0.000 1.222 154 A HN 0.331 nan 8.150 nan 0.000 0.428 155 V N 2.064 122.054 119.914 0.127 0.000 2.789 155 V HA 0.359 4.479 4.120 0.000 0.000 0.311 155 V C -0.847 174.782 176.094 -0.776 0.000 1.073 155 V CA -0.703 61.452 62.300 -0.242 0.000 0.921 155 V CB 2.126 33.866 31.823 -0.139 0.000 1.009 155 V HN 0.978 nan 8.190 nan 0.000 0.426 156 D N 2.555 122.135 120.400 -1.368 0.000 2.351 156 D HA 0.192 4.832 4.640 0.000 0.000 0.251 156 D C -0.211 175.713 176.300 -0.625 0.000 1.137 156 D CA 0.053 53.156 54.000 -1.496 0.000 0.879 156 D CB 1.227 41.303 40.800 -1.206 0.000 1.181 156 D HN 0.500 nan 8.370 nan 0.000 0.448 168 L N 3.362 124.439 121.223 -0.243 0.000 2.109 168 L HA 0.373 4.713 4.340 0.000 0.000 0.207 168 L C 0.061 176.909 176.870 -0.037 0.000 1.086 168 L CA 1.693 56.462 54.840 -0.118 0.000 0.760 168 L CB -0.368 41.679 42.059 -0.021 0.000 0.910 168 L HN 0.786 nan 8.230 nan 0.000 0.437 169 Y N -4.456 115.824 120.300 -0.033 0.000 2.571 169 Y HA 0.586 5.136 4.550 0.000 0.000 0.341 169 Y C -0.112 175.760 175.900 -0.046 0.000 1.076 169 Y CA -1.718 56.351 58.100 -0.052 0.000 1.029 169 Y CB -0.159 38.265 38.460 -0.060 0.000 1.308 169 Y HN -0.352 nan 8.280 nan 0.000 0.461 170 T N 2.969 117.571 114.554 0.080 0.000 2.930 170 T HA 0.510 4.860 4.350 0.000 0.000 0.306 170 T C -0.227 174.570 174.700 0.161 0.000 1.045 170 T CA 0.196 62.333 62.100 0.061 0.000 1.134 170 T CB 0.249 69.114 68.868 -0.005 0.000 0.961 170 T HN 0.854 nan 8.240 nan 0.000 0.545 171 S N 1.155 116.994 115.700 0.232 0.000 2.537 171 S HA 0.679 5.149 4.470 0.000 0.000 0.271 171 S C -2.097 172.752 174.600 0.414 0.000 1.148 171 S CA -1.205 57.202 58.200 0.346 0.000 0.868 171 S CB 1.073 64.454 63.200 0.303 0.000 1.115 171 S HN 0.659 nan 8.310 nan 0.000 0.461 172 W N 0.791 122.207 121.300 0.194 0.000 2.844 172 W HA 0.620 5.280 4.660 0.000 0.000 0.340 172 W C -0.625 175.923 176.519 0.049 0.000 1.093 172 W CA -0.442 56.969 57.345 0.110 0.000 1.212 172 W CB 2.248 31.767 29.460 0.100 0.000 1.422 172 W HN 0.680 nan 8.180 nan 0.000 0.515 173 T N 4.310 118.965 114.554 0.168 0.000 2.753 173 T HA 0.539 4.889 4.350 0.000 0.000 0.297 173 T C -0.267 174.489 174.700 0.093 0.000 0.981 173 T CA -0.538 61.626 62.100 0.106 0.000 0.956 173 T CB 0.004 68.900 68.868 0.046 0.000 0.936 173 T HN 0.054 nan 8.240 nan 0.000 0.463 174 L N 3.560 124.812 121.223 0.047 0.000 2.289 174 L HA 0.691 5.031 4.340 0.000 0.000 0.285 174 L C 0.536 177.493 176.870 0.145 0.000 1.049 174 L CA -0.619 54.220 54.840 -0.002 0.000 0.804 174 L CB 1.141 43.056 42.059 -0.239 0.000 1.195 174 L HN 0.700 nan 8.230 nan 0.000 0.428 175 S N 2.261 118.103 115.700 0.235 0.000 2.546 175 S HA 0.746 5.216 4.470 0.000 0.000 0.274 175 S C -1.191 173.612 174.600 0.338 0.000 1.121 175 S CA -0.704 57.631 58.200 0.225 0.000 0.887 175 S CB 2.301 65.568 63.200 0.112 0.000 1.094 175 S HN 0.397 nan 8.310 nan 0.000 0.474 176 F N 1.918 121.936 119.950 0.114 0.000 2.565 176 F HA 0.729 5.256 4.527 0.000 0.000 0.313 176 F C -0.364 175.460 175.800 0.040 0.000 1.091 176 F CA -0.080 57.972 58.000 0.086 0.000 0.915 176 F CB 2.345 41.411 39.000 0.110 0.000 1.208 176 F HN 0.920 nan 8.300 nan 0.000 0.453 177 T N 3.784 117.878 114.554 -0.766 0.000 2.824 177 T HA 0.917 5.268 4.350 0.000 0.000 0.282 177 T C -1.212 173.053 174.700 -0.725 0.000 0.993 177 T CA -0.135 61.618 62.100 -0.579 0.000 0.967 177 T CB 1.201 69.829 68.868 -0.399 0.000 0.960 177 T HN 1.146 nan 8.240 nan 0.000 0.441 178 A N 5.185 127.845 122.820 -0.267 0.000 2.593 178 A HA 0.887 5.207 4.320 0.000 0.000 0.290 178 A C -2.212 175.482 177.584 0.183 0.000 1.126 178 A CA -1.729 50.275 52.037 -0.055 0.000 0.695 178 A CB 0.755 19.802 19.000 0.078 0.000 1.290 178 A HN 0.577 nan 8.150 nan 0.000 0.414 179 P HA -0.137 nan 4.420 nan 0.000 0.205 179 P C 0.690 178.058 177.300 0.113 0.000 1.046 179 P CA 1.756 64.919 63.100 0.105 0.000 0.968 179 P CB -0.610 31.124 31.700 0.058 0.000 0.753 180 T N -0.437 114.186 114.554 0.116 0.000 2.898 180 T HA 0.112 4.462 4.350 0.000 0.000 0.301 180 T C 1.518 176.323 174.700 0.174 0.000 1.049 180 T CA 0.369 62.542 62.100 0.122 0.000 1.095 180 T CB 0.662 69.605 68.868 0.124 0.000 0.976 180 T HN 0.234 nan 8.240 nan 0.000 0.539 181 S N 0.973 116.771 115.700 0.163 0.000 2.387 181 S HA -0.114 4.356 4.470 0.000 0.000 0.226 181 S C 1.710 176.396 174.600 0.144 0.000 1.026 181 S CA 0.754 59.057 58.200 0.171 0.000 0.972 181 S CB -0.307 62.987 63.200 0.157 0.000 0.814 181 S HN 0.652 nan 8.310 nan 0.000 0.477 182 E N 0.972 121.248 120.200 0.127 0.000 2.160 182 E HA -0.161 4.189 4.350 0.000 0.000 0.195 182 E C 2.061 178.744 176.600 0.138 0.000 0.991 182 E CA 1.043 57.511 56.400 0.113 0.000 0.810 182 E CB -0.238 29.525 29.700 0.106 0.000 0.742 182 E HN 0.777 nan 8.360 nan 0.000 0.466 183 E N 0.093 120.418 120.200 0.207 0.000 2.072 183 E HA -0.135 4.216 4.350 0.000 0.000 0.190 183 E C 1.990 178.769 176.600 0.298 0.000 0.982 183 E CA 0.795 57.373 56.400 0.296 0.000 0.803 183 E CB 0.024 29.929 29.700 0.342 0.000 0.755 183 E HN 0.161 nan 8.360 nan 0.000 0.453 184 A N 1.451 124.438 122.820 0.279 0.000 1.883 184 A HA -0.292 4.028 4.320 0.000 0.000 0.217 184 A C 2.162 179.929 177.584 0.305 0.000 1.186 184 A CA 2.037 54.279 52.037 0.342 0.000 0.624 184 A CB -0.771 18.341 19.000 0.187 0.000 0.822 184 A HN 0.454 nan 8.150 nan 0.000 0.444 185 Q N -1.057 118.851 119.800 0.180 0.000 2.079 185 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 185 Q C 1.942 177.992 176.000 0.084 0.000 0.974 185 Q CA 2.057 57.934 55.803 0.123 0.000 0.840 185 Q CB -0.434 28.350 28.738 0.077 0.000 0.898 185 Q HN 0.509 nan 8.270 nan 0.000 0.430 186 T N 0.371 114.939 114.554 0.024 0.000 2.746 186 T HA -0.099 4.251 4.350 0.000 0.000 0.267 186 T C 1.833 176.513 174.700 -0.032 0.000 1.039 186 T CA 1.397 63.440 62.100 -0.095 0.000 1.142 186 T CB -0.140 68.487 68.868 -0.402 0.000 0.866 186 T HN 0.138 nan 8.240 nan 0.000 0.444 187 V N 1.343 121.279 119.914 0.036 0.000 2.270 187 V HA -0.079 4.041 4.120 0.000 0.000 0.245 187 V C 2.369 178.457 176.094 -0.009 0.000 1.043 187 V CA 1.204 63.508 62.300 0.007 0.000 1.014 187 V CB -0.667 31.047 31.823 -0.181 0.000 0.645 187 V HN 0.311 nan 8.190 nan 0.000 0.447 188 L N 0.420 121.684 121.223 0.068 0.000 1.971 188 L HA -0.189 4.151 4.340 0.000 0.000 0.215 188 L C 2.697 179.676 176.870 0.182 0.000 1.072 188 L CA 2.583 57.525 54.840 0.170 0.000 0.758 188 L CB -1.043 41.174 42.059 0.264 0.000 0.889 188 L HN 0.366 nan 8.230 nan 0.000 0.433 189 S N -0.681 115.107 115.700 0.147 0.000 2.374 189 S HA -0.169 4.301 4.470 0.000 0.000 0.227 189 S C 2.063 176.740 174.600 0.128 0.000 1.037 189 S CA 1.465 59.754 58.200 0.147 0.000 1.024 189 S CB -0.985 62.273 63.200 0.096 0.000 0.861 189 S HN 0.685 nan 8.310 nan 0.000 0.456 190 G N -0.648 108.211 108.800 0.098 0.000 2.422 190 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 190 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 190 G C 1.345 176.150 174.900 -0.158 0.000 1.146 190 G CA 0.982 46.144 45.100 0.104 0.000 0.769 190 G HN 0.613 nan 8.290 nan 0.000 0.547 191 Y N 1.239 121.261 120.300 -0.462 0.000 2.220 191 Y HA 0.060 4.610 4.550 0.000 0.000 0.291 191 Y C 2.546 178.349 175.900 -0.162 0.000 1.129 191 Y CA 0.610 58.280 58.100 -0.717 0.000 1.161 191 Y CB -0.298 37.843 38.460 -0.531 0.000 0.997 191 Y HN 0.181 nan 8.280 nan 0.000 0.522 192 I N 0.100 120.684 120.570 0.024 0.000 2.163 192 I HA -0.340 3.830 4.170 0.000 0.000 0.243 192 I C 1.962 178.186 176.117 0.178 0.000 1.085 192 I CA 1.801 63.203 61.300 0.169 0.000 1.347 192 I CB -0.417 37.768 38.000 0.308 0.000 1.044 192 I HN 0.121 nan 8.210 nan 0.000 0.408 193 D N -0.169 120.314 120.400 0.138 0.000 2.144 193 D HA -0.237 4.403 4.640 0.000 0.000 0.199 193 D C 1.895 178.239 176.300 0.074 0.000 0.984 193 D CA 1.262 55.330 54.000 0.113 0.000 0.834 193 D CB -0.411 40.455 40.800 0.110 0.000 0.955 193 D HN 0.371 nan 8.370 nan 0.000 0.465 194 Y N 1.344 121.568 120.300 -0.126 0.000 2.114 194 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 194 Y C 2.077 177.902 175.900 -0.125 0.000 1.143 194 Y CA 1.292 59.314 58.100 -0.130 0.000 1.135 194 Y CB -0.237 38.056 38.460 -0.278 0.000 0.980 194 Y HN -0.127 nan 8.280 nan 0.000 0.499 195 I N -0.651 119.779 120.570 -0.233 0.000 2.226 195 I HA -0.276 3.894 4.170 0.000 0.000 0.245 195 I C 2.696 178.789 176.117 -0.040 0.000 1.100 195 I CA 1.723 62.861 61.300 -0.270 0.000 1.374 195 I CB -1.631 36.153 38.000 -0.361 0.000 1.057 195 I HN 0.287 nan 8.210 nan 0.000 0.413 196 S N 0.742 116.512 115.700 0.117 0.000 2.365 196 S HA -0.197 4.273 4.470 0.000 0.000 0.225 196 S C 2.218 176.750 174.600 -0.113 0.000 1.039 196 S CA 1.747 59.991 58.200 0.075 0.000 1.033 196 S CB -0.171 63.061 63.200 0.052 0.000 0.887 196 S HN 0.509 nan 8.310 nan 0.000 0.447 197 A N 0.619 123.356 122.820 -0.138 0.000 1.972 197 A HA 0.018 4.338 4.320 0.000 0.000 0.219 197 A C 2.026 179.494 177.584 -0.193 0.000 1.169 197 A CA 1.280 53.211 52.037 -0.176 0.000 0.635 197 A CB -0.598 18.328 19.000 -0.124 0.000 0.810 197 A HN 0.499 nan 8.150 nan 0.000 0.446 198 L N -0.596 120.493 121.223 -0.223 0.000 2.072 198 L HA -0.104 4.236 4.340 0.000 0.000 0.205 198 L C 2.706 179.503 176.870 -0.121 0.000 1.079 198 L CA 1.827 56.544 54.840 -0.205 0.000 0.752 198 L CB -0.689 41.190 42.059 -0.300 0.000 0.906 198 L HN 0.363 nan 8.230 nan 0.000 0.436 199 V N -2.067 117.798 119.914 -0.081 0.000 2.515 199 V HA -0.167 3.953 4.120 0.000 0.000 0.250 199 V C 2.231 178.300 176.094 -0.043 0.000 1.058 199 V CA 1.602 63.897 62.300 -0.008 0.000 1.064 199 V CB -0.178 31.704 31.823 0.098 0.000 0.675 199 V HN 0.174 nan 8.190 nan 0.000 0.461 200 V N 0.600 120.372 119.914 -0.237 0.000 2.343 200 V HA -0.259 3.861 4.120 0.000 0.000 0.247 200 V C 2.637 178.649 176.094 -0.137 0.000 1.051 200 V CA 2.694 64.748 62.300 -0.409 0.000 1.036 200 V CB -0.812 30.596 31.823 -0.692 0.000 0.654 200 V HN 0.702 nan 8.190 nan 0.000 0.451 201 K N 0.110 120.439 120.400 -0.119 0.000 2.026 201 K HA -0.270 4.050 4.320 0.000 0.000 0.208 201 K C 2.235 178.825 176.600 -0.017 0.000 1.048 201 K CA 2.197 58.446 56.287 -0.064 0.000 0.929 201 K CB -0.180 32.276 32.500 -0.072 0.000 0.713 201 K HN 0.566 nan 8.250 nan 0.000 0.439 202 E N -0.169 120.025 120.200 -0.010 0.000 2.106 202 E HA -0.126 4.224 4.350 0.000 0.000 0.192 202 E C 1.731 178.363 176.600 0.053 0.000 0.984 202 E CA 1.305 57.715 56.400 0.016 0.000 0.806 202 E CB 0.104 29.809 29.700 0.009 0.000 0.750 202 E HN 0.247 nan 8.360 nan 0.000 0.458 203 S N 0.671 116.430 115.700 0.099 0.000 2.368 203 S HA -0.123 4.347 4.470 0.000 0.000 0.225 203 S C 1.862 176.539 174.600 0.128 0.000 1.030 203 S CA 0.841 59.135 58.200 0.156 0.000 0.999 203 S CB -0.111 63.279 63.200 0.318 0.000 0.844 203 S HN 0.301 nan 8.310 nan 0.000 0.459 204 I N 1.701 122.345 120.570 0.123 0.000 2.226 204 I HA -0.095 4.075 4.170 0.000 0.000 0.245 204 I C 2.581 178.729 176.117 0.052 0.000 1.100 204 I CA 1.274 62.626 61.300 0.086 0.000 1.374 204 I CB -1.367 36.669 38.000 0.061 0.000 1.057 204 I HN 0.244 nan 8.210 nan 0.000 0.413 205 E N 1.518 121.741 120.200 0.038 0.000 2.097 205 E HA -0.223 4.127 4.350 0.000 0.000 0.196 205 E C 1.883 178.498 176.600 0.026 0.000 1.000 205 E CA 1.769 58.183 56.400 0.024 0.000 0.804 205 E CB -0.353 29.356 29.700 0.016 0.000 0.740 205 E HN 0.527 nan 8.360 nan 0.000 0.454 206 N N -0.895 117.825 118.700 0.033 0.000 2.043 206 N HA -0.166 4.574 4.740 0.000 0.000 0.193 206 N C 1.833 177.355 175.510 0.019 0.000 1.037 206 N CA 1.603 54.667 53.050 0.024 0.000 0.851 206 N CB -0.038 38.467 38.487 0.029 0.000 1.027 206 N HN 0.012 nan 8.380 nan 0.000 0.422 207 V N 1.705 121.640 119.914 0.035 0.000 2.282 207 V HA -0.263 3.857 4.120 0.000 0.000 0.249 207 V C 2.222 178.333 176.094 0.027 0.000 1.057 207 V CA 1.672 63.995 62.300 0.039 0.000 1.032 207 V CB -0.593 31.285 31.823 0.093 0.000 0.645 207 V HN 0.308 nan 8.190 nan 0.000 0.447 208 R N 0.190 120.706 120.500 0.027 0.000 2.091 208 R HA -0.174 4.166 4.340 0.000 0.000 0.238 208 R C 2.227 178.535 176.300 0.012 0.000 1.136 208 R CA 1.777 57.888 56.100 0.018 0.000 0.959 208 R CB -0.523 29.786 30.300 0.015 0.000 0.856 208 R HN 0.536 nan 8.270 nan 0.000 0.437 209 N N 0.780 119.486 118.700 0.011 0.000 2.142 209 N HA -0.111 4.629 4.740 0.000 0.000 0.186 209 N C 1.474 176.986 175.510 0.003 0.000 1.023 209 N CA 1.214 54.268 53.050 0.007 0.000 0.852 209 N CB -0.086 38.405 38.487 0.007 0.000 0.998 209 N HN 0.215 nan 8.380 nan 0.000 0.424 210 K N 0.264 120.662 120.400 -0.004 0.000 2.097 210 K HA -0.070 4.250 4.320 0.000 0.000 0.205 210 K C 1.838 178.432 176.600 -0.009 0.000 1.050 210 K CA 0.553 56.831 56.287 -0.015 0.000 0.938 210 K CB -0.211 32.271 32.500 -0.031 0.000 0.718 210 K HN 0.065 nan 8.250 nan 0.000 0.442 211 L N 1.810 123.032 121.223 -0.001 0.000 2.017 211 L HA -0.169 4.171 4.340 0.000 0.000 0.208 211 L C 2.141 179.017 176.870 0.010 0.000 1.073 211 L CA 1.835 56.677 54.840 0.004 0.000 0.745 211 L CB -0.474 41.589 42.059 0.008 0.000 0.894 211 L HN 0.167 nan 8.230 nan 0.000 0.432 212 E N -0.463 119.744 120.200 0.011 0.000 2.070 212 E HA -0.285 4.065 4.350 0.000 0.000 0.197 212 E C 2.212 178.829 176.600 0.027 0.000 1.004 212 E CA 2.030 58.440 56.400 0.016 0.000 0.805 212 E CB -0.226 29.482 29.700 0.014 0.000 0.744 212 E HN 0.576 nan 8.360 nan 0.000 0.451 213 I N 1.147 121.732 120.570 0.025 0.000 2.179 213 I HA -0.287 3.883 4.170 0.000 0.000 0.242 213 I C 2.535 178.693 176.117 0.067 0.000 1.088 213 I CA 1.197 62.521 61.300 0.040 0.000 1.357 213 I CB -0.211 37.797 38.000 0.014 0.000 1.051 213 I HN 0.002 nan 8.210 nan 0.000 0.409 214 K N 0.111 120.534 120.400 0.039 0.000 2.032 214 K HA -0.170 4.150 4.320 0.000 0.000 0.209 214 K C 2.121 178.782 176.600 0.102 0.000 1.048 214 K CA 2.131 58.453 56.287 0.057 0.000 0.927 214 K CB -0.544 31.966 32.500 0.017 0.000 0.712 214 K HN 0.348 nan 8.250 nan 0.000 0.441 215 T N 1.237 115.827 114.554 0.060 0.000 2.674 215 T HA -0.181 4.169 4.350 0.000 0.000 0.265 215 T C 1.923 176.658 174.700 0.058 0.000 1.039 215 T CA 1.363 63.490 62.100 0.045 0.000 1.150 215 T CB -0.175 68.706 68.868 0.021 0.000 0.864 215 T HN 0.358 nan 8.240 nan 0.000 0.427 216 Q N -0.415 119.425 119.800 0.067 0.000 2.061 216 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 216 Q C 2.118 178.163 176.000 0.076 0.000 0.984 216 Q CA 1.599 57.437 55.803 0.060 0.000 0.846 216 Q CB -0.263 28.514 28.738 0.065 0.000 0.902 216 Q HN 0.557 nan 8.270 nan 0.000 0.421 217 F N 1.501 121.446 119.950 -0.008 0.000 2.051 217 F HA -0.203 4.324 4.527 0.000 0.000 0.296 217 F C 2.186 177.982 175.800 -0.006 0.000 1.122 217 F CA 1.572 59.568 58.000 -0.007 0.000 1.201 217 F CB -0.101 38.895 39.000 -0.008 0.000 0.978 217 F HN 0.057 nan 8.300 nan 0.000 0.472 218 E N 0.688 120.993 120.200 0.175 0.000 2.160 218 E HA -0.269 4.081 4.350 0.000 0.000 0.195 218 E C 2.080 178.645 176.600 -0.059 0.000 0.991 218 E CA 1.385 57.821 56.400 0.061 0.000 0.810 218 E CB -0.488 29.277 29.700 0.108 0.000 0.742 218 E HN 0.532 nan 8.360 nan 0.000 0.466 219 K N 1.100 121.471 120.400 -0.049 0.000 2.031 219 K HA -0.105 4.215 4.320 0.000 0.000 0.205 219 K C 1.874 178.417 176.600 -0.095 0.000 1.049 219 K CA 1.166 57.421 56.287 -0.053 0.000 0.939 219 K CB 0.072 32.556 32.500 -0.026 0.000 0.717 219 K HN -0.010 nan 8.250 nan 0.000 0.438 220 E N 0.311 120.429 120.200 -0.137 0.000 2.150 220 E HA -0.117 4.233 4.350 0.000 0.000 0.193 220 E C 1.999 178.469 176.600 -0.217 0.000 0.985 220 E CA 0.589 56.896 56.400 -0.155 0.000 0.814 220 E CB 0.190 29.801 29.700 -0.149 0.000 0.752 220 E HN 0.137 nan 8.360 nan 0.000 0.466 221 K N 0.831 121.020 120.400 -0.351 0.000 2.097 221 K HA -0.118 4.202 4.320 0.000 0.000 0.205 221 K C 2.182 178.680 176.600 -0.170 0.000 1.050 221 K CA 0.519 56.600 56.287 -0.343 0.000 0.938 221 K CB -0.291 31.891 32.500 -0.530 0.000 0.718 221 K HN 0.119 nan 8.250 nan 0.000 0.442 222 L N 0.973 122.121 121.223 -0.126 0.000 2.027 222 L HA -0.085 4.255 4.340 0.000 0.000 0.206 222 L C 2.171 179.008 176.870 -0.056 0.000 1.074 222 L CA 2.065 56.866 54.840 -0.065 0.000 0.745 222 L CB -0.824 41.212 42.059 -0.040 0.000 0.898 222 L HN 0.116 nan 8.230 nan 0.000 0.433 223 A N -0.765 122.018 122.820 -0.063 0.000 1.917 223 A HA -0.353 3.967 4.320 0.000 0.000 0.219 223 A C 2.349 179.904 177.584 -0.048 0.000 1.182 223 A CA 2.258 54.266 52.037 -0.049 0.000 0.633 223 A CB -0.854 18.115 19.000 -0.051 0.000 0.819 223 A HN 0.713 nan 8.150 nan 0.000 0.448 224 Q N -0.875 118.885 119.800 -0.067 0.000 2.083 224 Q HA -0.195 4.145 4.340 0.000 0.000 0.198 224 Q C 1.264 177.237 176.000 -0.044 0.000 0.969 224 Q CA 1.647 57.416 55.803 -0.058 0.000 0.838 224 Q CB -0.160 28.531 28.738 -0.079 0.000 0.900 224 Q HN 0.551 nan 8.270 nan 0.000 0.436 225 D N 0.092 120.463 120.400 -0.047 0.000 2.178 225 D HA -0.114 4.527 4.640 0.000 0.000 0.201 225 D C 1.805 178.093 176.300 -0.020 0.000 0.980 225 D CA 0.835 54.817 54.000 -0.030 0.000 0.842 225 D CB -0.023 40.760 40.800 -0.028 0.000 0.948 225 D HN 0.244 nan 8.370 nan 0.000 0.472 226 R N -0.118 120.370 120.500 -0.021 0.000 2.092 226 R HA 0.011 4.351 4.340 0.000 0.000 0.231 226 R C 2.348 178.640 176.300 -0.012 0.000 1.119 226 R CA 0.665 56.757 56.100 -0.014 0.000 0.970 226 R CB -0.121 30.170 30.300 -0.014 0.000 0.864 226 R HN 0.238 nan 8.270 nan 0.000 0.440 227 I N 0.595 121.155 120.570 -0.016 0.000 2.286 227 I HA -0.234 3.936 4.170 0.000 0.000 0.245 227 I C 2.184 178.295 176.117 -0.010 0.000 1.104 227 I CA 1.124 62.416 61.300 -0.013 0.000 1.397 227 I CB -0.131 37.860 38.000 -0.015 0.000 1.072 227 I HN 0.092 nan 8.210 nan 0.000 0.417 228 K N 0.187 120.580 120.400 -0.012 0.000 2.044 228 K HA -0.206 4.114 4.320 0.000 0.000 0.210 228 K C 2.187 178.784 176.600 -0.005 0.000 1.049 228 K CA 1.411 57.693 56.287 -0.008 0.000 0.927 228 K CB -0.148 32.346 32.500 -0.010 0.000 0.713 228 K HN 0.213 nan 8.250 nan 0.000 0.443 229 M N 1.115 120.712 119.600 -0.005 0.000 2.117 229 M HA -0.158 4.322 4.480 0.000 0.000 0.262 229 M C 2.085 178.384 176.300 -0.002 0.000 1.065 229 M CA 1.468 56.767 55.300 -0.003 0.000 1.114 229 M CB -0.603 31.995 32.600 -0.003 0.000 1.361 229 M HN 0.050 nan 8.290 nan 0.000 0.408 230 K N 0.378 120.776 120.400 -0.003 0.000 2.026 230 K HA -0.158 4.162 4.320 0.000 0.000 0.208 230 K C 1.606 178.205 176.600 -0.001 0.000 1.048 230 K CA 1.247 57.533 56.287 -0.003 0.000 0.929 230 K CB -0.286 32.212 32.500 -0.004 0.000 0.713 230 K HN 0.312 nan 8.250 nan 0.000 0.439 231 N N 1.108 119.807 118.700 -0.001 0.000 2.104 231 N HA -0.172 4.568 4.740 0.000 0.000 0.190 231 N C 1.807 177.320 175.510 0.005 0.000 1.024 231 N CA 0.988 54.039 53.050 0.002 0.000 0.853 231 N CB -0.253 38.236 38.487 0.002 0.000 1.008 231 N HN 0.239 nan 8.380 nan 0.000 0.424 232 Q N 0.407 120.209 119.800 0.003 0.000 2.084 232 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 232 Q C 2.135 178.139 176.000 0.006 0.000 0.978 232 Q CA 0.675 56.481 55.803 0.004 0.000 0.844 232 Q CB -0.577 28.162 28.738 0.002 0.000 0.898 232 Q HN 0.299 nan 8.270 nan 0.000 0.426 233 L N 1.503 122.728 121.223 0.003 0.000 2.017 233 L HA -0.176 4.164 4.340 0.000 0.000 0.208 233 L C 1.534 178.406 176.870 0.003 0.000 1.073 233 L CA 1.957 56.798 54.840 0.003 0.000 0.745 233 L CB -0.738 41.321 42.059 0.000 0.000 0.894 233 L HN 0.062 nan 8.230 nan 0.000 0.432 234 D N -0.136 120.265 120.400 0.003 0.000 2.133 234 D HA -0.190 4.450 4.640 0.000 0.000 0.195 234 D C 2.170 178.475 176.300 0.008 0.000 0.997 234 D CA 1.685 55.686 54.000 0.002 0.000 0.840 234 D CB -0.220 40.582 40.800 0.003 0.000 0.947 234 D HN 0.510 nan 8.370 nan 0.000 0.452 235 A N 0.657 123.488 122.820 0.017 0.000 1.929 235 A HA -0.143 4.177 4.320 0.000 0.000 0.216 235 A C 1.933 179.540 177.584 0.038 0.000 1.176 235 A CA 1.138 53.194 52.037 0.032 0.000 0.628 235 A CB -0.326 18.691 19.000 0.029 0.000 0.816 235 A HN 0.110 nan 8.150 nan 0.000 0.444 236 N N 0.201 118.915 118.700 0.024 0.000 2.244 236 N HA -0.041 4.699 4.740 0.000 0.000 0.183 236 N C 1.535 177.061 175.510 0.026 0.000 1.016 236 N CA 1.129 54.195 53.050 0.027 0.000 0.866 236 N CB -0.402 38.095 38.487 0.016 0.000 0.980 236 N HN 0.568 nan 8.380 nan 0.000 0.430 237 I N 1.014 121.588 120.570 0.007 0.000 2.179 237 I HA -0.253 3.917 4.170 0.000 0.000 0.242 237 I C 2.225 178.316 176.117 -0.043 0.000 1.088 237 I CA 0.928 62.219 61.300 -0.015 0.000 1.357 237 I CB -0.143 37.843 38.000 -0.022 0.000 1.051 237 I HN 0.055 nan 8.210 nan 0.000 0.409 238 Q N 0.468 120.243 119.800 -0.042 0.000 2.077 238 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 238 Q C 2.247 178.211 176.000 -0.059 0.000 0.989 238 Q CA 1.717 57.454 55.803 -0.110 0.000 0.853 238 Q CB -0.633 28.109 28.738 0.006 0.000 0.907 238 Q HN 0.478 nan 8.270 nan 0.000 0.418 239 R N 0.190 120.778 120.500 0.146 0.000 2.096 239 R HA -0.131 4.209 4.340 0.000 0.000 0.235 239 R C 2.245 178.706 176.300 0.267 0.000 1.127 239 R CA 0.944 57.252 56.100 0.347 0.000 0.968 239 R CB -0.251 30.189 30.300 0.233 0.000 0.861 239 R HN 0.201 nan 8.270 nan 0.000 0.440 240 L N 1.958 123.246 121.223 0.107 0.000 2.141 240 L HA -0.145 4.195 4.340 0.000 0.000 0.209 240 L C 2.094 178.974 176.870 0.015 0.000 1.094 240 L CA 1.834 56.716 54.840 0.070 0.000 0.763 240 L CB -0.828 41.249 42.059 0.030 0.000 0.908 240 L HN 0.324 nan 8.230 nan 0.000 0.437 241 N N -0.963 117.690 118.700 -0.079 0.000 2.142 241 N HA -0.277 4.464 4.740 0.000 0.000 0.186 241 N C 2.001 177.420 175.510 -0.153 0.000 1.023 241 N CA 1.772 54.727 53.050 -0.159 0.000 0.852 241 N CB -0.370 37.966 38.487 -0.253 0.000 0.998 241 N HN 0.564 nan 8.380 nan 0.000 0.424 242 Y N 0.885 121.158 120.300 -0.044 0.000 2.293 242 Y HA -0.005 4.545 4.550 0.000 0.000 0.291 242 Y C 3.021 178.799 175.900 -0.203 0.000 1.137 242 Y CA 0.727 58.702 58.100 -0.208 0.000 1.202 242 Y CB -0.069 38.124 38.460 -0.446 0.000 0.990 242 Y HN 0.092 nan 8.280 nan 0.000 0.537 243 S N 0.340 116.116 115.700 0.127 0.000 2.368 243 S HA -0.191 4.279 4.470 0.000 0.000 0.225 243 S C 1.966 176.593 174.600 0.045 0.000 1.030 243 S CA 1.224 59.501 58.200 0.127 0.000 0.999 243 S CB -0.549 62.755 63.200 0.174 0.000 0.844 243 S HN 0.301 nan 8.310 nan 0.000 0.459 244 L N 2.334 123.570 121.223 0.021 0.000 2.012 244 L HA -0.162 4.178 4.340 0.000 0.000 0.210 244 L C 1.584 178.448 176.870 -0.009 0.000 1.073 244 L CA 1.974 56.813 54.840 -0.001 0.000 0.748 244 L CB -0.906 41.144 42.059 -0.015 0.000 0.891 244 L HN 0.128 nan 8.230 nan 0.000 0.431 245 D N -0.396 119.996 120.400 -0.013 0.000 2.104 245 D HA -0.206 4.434 4.640 0.000 0.000 0.194 245 D C 2.296 178.578 176.300 -0.029 0.000 0.994 245 D CA 2.012 56.002 54.000 -0.017 0.000 0.830 245 D CB -0.234 40.567 40.800 0.001 0.000 0.959 245 D HN 0.447 nan 8.370 nan 0.000 0.452 246 I N 0.914 121.458 120.570 -0.045 0.000 2.252 246 I HA -0.208 3.963 4.170 0.000 0.000 0.245 246 I C 2.459 178.568 176.117 -0.014 0.000 1.102 246 I CA 0.879 62.154 61.300 -0.042 0.000 1.385 246 I CB -0.282 37.684 38.000 -0.057 0.000 1.064 246 I HN -0.076 nan 8.210 nan 0.000 0.414 247 A N 1.191 124.009 122.820 -0.003 0.000 1.908 247 A HA -0.226 4.094 4.320 0.000 0.000 0.218 247 A C 2.126 179.703 177.584 -0.011 0.000 1.181 247 A CA 1.987 54.022 52.037 -0.004 0.000 0.627 247 A CB -0.665 18.334 19.000 -0.001 0.000 0.818 247 A HN 0.418 nan 8.150 nan 0.000 0.445 248 N N 0.206 118.898 118.700 -0.013 0.000 2.106 248 N HA -0.080 4.660 4.740 0.000 0.000 0.188 248 N C 1.977 177.479 175.510 -0.014 0.000 1.029 248 N CA 1.493 54.535 53.050 -0.013 0.000 0.848 248 N CB -0.587 37.892 38.487 -0.013 0.000 1.007 248 N HN 0.446 nan 8.380 nan 0.000 0.423 249 A N 0.978 123.788 122.820 -0.016 0.000 1.940 249 A HA -0.038 4.282 4.320 0.000 0.000 0.219 249 A C 2.097 179.673 177.584 -0.014 0.000 1.176 249 A CA 1.965 53.992 52.037 -0.017 0.000 0.631 249 A CB -0.599 18.388 19.000 -0.023 0.000 0.814 249 A HN 0.330 nan 8.150 nan 0.000 0.446 250 A N -1.731 121.081 122.820 -0.013 0.000 2.251 250 A HA 0.426 4.746 4.320 0.000 0.000 0.209 250 A C 1.685 179.261 177.584 -0.013 0.000 1.187 250 A CA 1.080 53.111 52.037 -0.011 0.000 0.823 250 A CB -1.044 17.951 19.000 -0.008 0.000 0.846 250 A HN 1.932 nan 8.150 nan 0.000 0.486 251 G N -0.002 108.789 108.800 -0.014 0.000 2.221 251 G HA2 -0.202 3.758 3.960 0.000 0.000 0.265 251 G HA3 -0.202 3.758 3.960 0.000 0.000 0.265 251 G C -0.041 174.846 174.900 -0.021 0.000 1.041 251 G CA 0.338 45.429 45.100 -0.015 0.000 0.807 251 G HN 0.470 nan 8.290 nan 0.000 0.502 252 I N 0.176 120.731 120.570 -0.026 0.000 2.310 252 I HA 0.250 4.420 4.170 0.000 0.000 0.287 252 I C 1.124 177.219 176.117 -0.037 0.000 1.073 252 I CA -0.225 61.051 61.300 -0.040 0.000 1.216 252 I CB 0.758 38.731 38.000 -0.044 0.000 1.415 252 I HN 0.115 nan 8.210 nan 0.000 0.480 253 K N 3.816 124.194 120.400 -0.037 0.000 2.168 253 K HA 0.138 4.458 4.320 0.000 0.000 0.201 253 K C 0.454 177.032 176.600 -0.036 0.000 1.049 253 K CA 0.495 56.765 56.287 -0.028 0.000 0.974 253 K CB 0.463 32.954 32.500 -0.016 0.000 0.792 253 K HN 0.429 nan 8.250 nan 0.000 0.463 254 K N 1.806 122.174 120.400 -0.053 0.000 2.098 254 K HA 0.239 4.559 4.320 0.000 0.000 0.261 254 K C -2.640 173.867 176.600 -0.156 0.000 0.987 254 K CA -2.174 54.072 56.287 -0.068 0.000 0.916 254 K CB 0.655 33.131 32.500 -0.039 0.000 1.039 254 K HN -0.175 nan 8.250 nan 0.000 0.455 255 P HA -0.120 nan 4.420 nan 0.000 0.263 255 P C -0.462 176.500 177.300 -0.564 0.000 1.175 255 P CA -0.100 62.862 63.100 -0.229 0.000 0.761 255 P CB 0.416 32.058 31.700 -0.096 0.000 0.794 256 V N 5.598 125.274 119.914 -0.398 0.000 2.614 256 V HA 0.190 4.310 4.120 0.000 0.000 0.291 256 V C -0.625 175.199 176.094 -0.450 0.000 1.049 256 V CA 0.309 62.355 62.300 -0.424 0.000 1.038 256 V CB -0.681 31.037 31.823 -0.175 0.000 0.980 256 V HN 0.393 nan 8.190 nan 0.000 0.481 267 P HA 0.045 nan 4.420 nan 0.000 0.220 267 P C 0.517 177.743 177.300 -0.123 0.000 1.152 267 P CA 0.812 63.878 63.100 -0.056 0.000 0.812 267 P CB 0.806 32.476 31.700 -0.050 0.000 0.792 268 D N -0.676 119.608 120.400 -0.194 0.000 2.269 268 D HA 0.053 4.693 4.640 0.000 0.000 0.220 268 D C 0.201 176.074 176.300 -0.711 0.000 0.962 268 D CA 0.798 54.496 54.000 -0.503 0.000 0.884 268 D CB -0.088 40.323 40.800 -0.648 0.000 1.023 268 D HN 0.244 nan 8.370 nan 0.000 0.484 269 F N 1.195 121.158 119.950 0.021 0.000 2.434 269 F HA 0.260 4.787 4.527 0.000 0.000 0.367 269 F C 0.363 176.177 175.800 0.022 0.000 1.093 269 F CA -0.760 57.261 58.000 0.034 0.000 1.085 269 F CB 1.702 40.731 39.000 0.048 0.000 1.322 269 F HN -0.334 nan 8.300 nan 0.000 0.452 270 S N 3.108 118.884 115.700 0.128 0.000 2.549 270 S HA 0.328 4.798 4.470 0.000 0.000 0.283 270 S C 0.908 175.559 174.600 0.085 0.000 1.320 270 S CA -0.274 57.973 58.200 0.079 0.000 1.058 270 S CB 0.240 63.464 63.200 0.040 0.000 0.882 270 S HN 0.654 nan 8.310 nan 0.000 0.498 271 I N 1.722 122.326 120.570 0.057 0.000 4.338 271 I HA 0.249 4.419 4.170 0.000 0.000 0.329 271 I C 1.272 177.392 176.117 0.005 0.000 1.378 271 I CA -0.310 61.013 61.300 0.037 0.000 1.170 271 I CB 0.233 38.255 38.000 0.037 0.000 1.206 271 I HN 0.449 nan 8.210 nan 0.000 0.432 272 S N 1.901 117.602 115.700 0.002 0.000 2.400 272 S HA -0.137 4.333 4.470 0.000 0.000 0.232 272 S C 1.809 176.387 174.600 -0.036 0.000 1.025 272 S CA 1.538 59.725 58.200 -0.021 0.000 0.993 272 S CB -0.411 62.784 63.200 -0.008 0.000 0.808 272 S HN 0.560 nan 8.310 nan 0.000 0.478 273 L N 1.701 122.914 121.223 -0.016 0.000 2.291 273 L HA 0.247 4.587 4.340 0.000 0.000 0.214 273 L C 0.924 177.776 176.870 -0.031 0.000 1.120 273 L CA 1.212 56.042 54.840 -0.017 0.000 0.799 273 L CB -1.111 40.949 42.059 0.001 0.000 0.925 273 L HN 0.453 nan 8.230 nan 0.000 0.446 274 G N -2.379 106.402 108.800 -0.033 0.000 2.712 274 G HA2 -0.047 3.914 3.960 0.000 0.000 0.686 274 G HA3 -0.047 3.914 3.960 0.000 0.000 0.686 274 G C 0.563 175.451 174.900 -0.019 0.000 1.321 274 G CA -0.191 44.886 45.100 -0.038 0.000 0.813 274 G HN 0.652 nan 8.290 nan 0.000 0.599 275 A N 0.083 122.892 122.820 -0.018 0.000 1.933 275 A HA 0.010 4.330 4.320 0.000 0.000 0.218 275 A C 2.077 179.656 177.584 -0.009 0.000 1.175 275 A CA 2.532 54.562 52.037 -0.011 0.000 0.628 275 A CB -0.381 18.611 19.000 -0.012 0.000 0.814 275 A HN 0.781 nan 8.150 nan 0.000 0.444 276 D N -0.179 120.215 120.400 -0.009 0.000 2.084 276 D HA -0.099 4.541 4.640 0.000 0.000 0.194 276 D C 2.117 178.416 176.300 -0.002 0.000 0.990 276 D CA 1.642 55.639 54.000 -0.004 0.000 0.826 276 D CB -0.810 39.989 40.800 -0.001 0.000 0.971 276 D HN 0.418 nan 8.370 nan 0.000 0.453 277 G N 0.795 109.594 108.800 -0.001 0.000 2.404 277 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 277 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 277 G C 1.841 176.742 174.900 0.002 0.000 1.174 277 G CA 0.351 45.452 45.100 0.002 0.000 0.780 277 G HN 0.255 nan 8.290 nan 0.000 0.537 278 I N 0.701 121.271 120.570 0.001 0.000 2.264 278 I HA -0.195 3.975 4.170 0.000 0.000 0.248 278 I C 2.638 178.755 176.117 -0.000 0.000 1.111 278 I CA 1.626 62.928 61.300 0.004 0.000 1.382 278 I CB -0.151 37.854 38.000 0.008 0.000 1.060 278 I HN 0.327 nan 8.210 nan 0.000 0.418 279 E N 0.909 121.106 120.200 -0.004 0.000 2.077 279 E HA -0.292 4.058 4.350 0.000 0.000 0.193 279 E C 2.276 178.872 176.600 -0.007 0.000 0.989 279 E CA 1.276 57.671 56.400 -0.008 0.000 0.800 279 E CB 0.038 29.733 29.700 -0.008 0.000 0.746 279 E HN 0.186 nan 8.360 nan 0.000 0.452 280 R N 0.984 121.482 120.500 -0.003 0.000 2.062 280 R HA -0.068 4.272 4.340 0.000 0.000 0.229 280 R C 2.228 178.527 176.300 -0.002 0.000 1.128 280 R CA 1.841 57.940 56.100 -0.002 0.000 0.960 280 R CB -0.228 30.073 30.300 0.001 0.000 0.855 280 R HN 0.054 nan 8.270 nan 0.000 0.432 281 K N -0.106 120.294 120.400 0.000 0.000 2.044 281 K HA -0.192 4.128 4.320 0.000 0.000 0.210 281 K C 1.894 178.493 176.600 -0.002 0.000 1.049 281 K CA 1.739 58.026 56.287 0.002 0.000 0.927 281 K CB -0.346 32.157 32.500 0.006 0.000 0.713 281 K HN 0.166 nan 8.250 nan 0.000 0.443 282 L N 2.138 123.358 121.223 -0.005 0.000 2.012 282 L HA -0.222 4.118 4.340 0.000 0.000 0.210 282 L C 2.035 178.897 176.870 -0.014 0.000 1.073 282 L CA 2.098 56.931 54.840 -0.012 0.000 0.748 282 L CB -0.550 41.498 42.059 -0.018 0.000 0.891 282 L HN 0.370 nan 8.230 nan 0.000 0.431 283 E N -0.881 119.312 120.200 -0.012 0.000 2.152 283 E HA -0.186 4.164 4.350 0.000 0.000 0.192 283 E C 2.239 178.834 176.600 -0.009 0.000 0.983 283 E CA 1.155 57.548 56.400 -0.011 0.000 0.818 283 E CB -0.435 29.259 29.700 -0.010 0.000 0.758 283 E HN 0.499 nan 8.360 nan 0.000 0.467 284 I N 2.319 122.885 120.570 -0.006 0.000 2.127 284 I HA -0.261 3.909 4.170 0.000 0.000 0.241 284 I C 2.402 178.516 176.117 -0.005 0.000 1.075 284 I CA 1.636 62.933 61.300 -0.004 0.000 1.334 284 I CB -0.925 37.074 38.000 -0.002 0.000 1.040 284 I HN 0.208 nan 8.210 nan 0.000 0.405 285 E N 1.169 121.365 120.200 -0.005 0.000 2.106 285 E HA -0.207 4.143 4.350 0.000 0.000 0.192 285 E C 2.085 178.680 176.600 -0.008 0.000 0.984 285 E CA 1.009 57.405 56.400 -0.005 0.000 0.806 285 E CB -0.201 29.496 29.700 -0.004 0.000 0.750 285 E HN 0.551 nan 8.360 nan 0.000 0.458 286 K N 0.735 121.129 120.400 -0.012 0.000 2.211 286 K HA -0.018 4.302 4.320 0.000 0.000 0.203 286 K C 2.024 178.618 176.600 -0.010 0.000 1.050 286 K CA 0.933 57.212 56.287 -0.014 0.000 0.945 286 K CB 0.009 32.498 32.500 -0.018 0.000 0.732 286 K HN 0.029 nan 8.250 nan 0.000 0.451 287 A N 1.096 123.911 122.820 -0.009 0.000 2.119 287 A HA 0.028 4.349 4.320 0.000 0.000 0.216 287 A C 0.843 178.424 177.584 -0.006 0.000 1.152 287 A CA 0.140 52.172 52.037 -0.007 0.000 0.708 287 A CB 0.028 19.025 19.000 -0.006 0.000 0.805 287 A HN 0.019 nan 8.150 nan 0.000 0.460 288 V N 0.921 120.832 119.914 -0.005 0.000 2.493 288 V HA 0.019 4.139 4.120 0.000 0.000 0.292 288 V C 1.521 177.612 176.094 -0.004 0.000 1.016 288 V CA 1.141 63.438 62.300 -0.004 0.000 1.097 288 V CB 0.763 32.584 31.823 -0.003 0.000 0.947 288 V HN 0.504 nan 8.190 nan 0.000 0.479 289 T N 2.434 116.986 114.554 -0.003 0.000 3.033 289 T HA 0.047 4.397 4.350 0.000 0.000 0.248 289 T C 0.366 175.065 174.700 -0.003 0.000 1.040 289 T CA 0.500 62.598 62.100 -0.003 0.000 1.133 289 T CB 0.077 68.943 68.868 -0.003 0.000 0.895 289 T HN 0.755 nan 8.240 nan 0.000 0.465 290 D N 1.175 121.574 120.400 -0.002 0.000 2.469 290 D HA 0.254 4.894 4.640 0.000 0.000 0.251 290 D C 1.304 177.603 176.300 -0.001 0.000 1.173 290 D CA -0.427 53.572 54.000 -0.001 0.000 0.882 290 D CB 1.601 42.401 40.800 -0.000 0.000 1.129 290 D HN 0.049 nan 8.370 nan 0.000 0.549 291 V N 2.542 122.456 119.914 -0.001 0.000 2.828 291 V HA -0.106 4.014 4.120 0.000 0.000 0.260 291 V C 1.844 177.939 176.094 0.001 0.000 1.101 291 V CA 1.846 64.146 62.300 -0.001 0.000 1.123 291 V CB -0.960 30.862 31.823 -0.002 0.000 0.704 291 V HN 0.485 nan 8.190 nan 0.000 0.493 292 A N 1.670 124.491 122.820 0.001 0.000 2.015 292 A HA -0.156 4.164 4.320 0.000 0.000 0.219 292 A C 2.231 179.817 177.584 0.002 0.000 1.163 292 A CA 1.443 53.482 52.037 0.003 0.000 0.646 292 A CB -0.517 18.486 19.000 0.005 0.000 0.806 292 A HN 0.867 nan 8.150 nan 0.000 0.448 293 E N 0.046 120.246 120.200 0.000 0.000 2.110 293 E HA -0.139 4.211 4.350 0.000 0.000 0.193 293 E C 1.469 178.068 176.600 -0.002 0.000 0.988 293 E CA 1.347 57.747 56.400 -0.001 0.000 0.804 293 E CB -0.380 29.319 29.700 -0.002 0.000 0.745 293 E HN 0.562 nan 8.360 nan 0.000 0.458 294 L N 0.421 121.643 121.223 -0.001 0.000 2.607 294 L HA 0.179 4.519 4.340 0.000 0.000 0.228 294 L C 0.907 177.777 176.870 0.001 0.000 1.123 294 L CA -0.153 54.687 54.840 -0.000 0.000 0.890 294 L CB -0.027 42.032 42.059 0.000 0.000 1.103 294 L HN 0.181 nan 8.230 nan 0.000 0.468 295 N N 0.151 118.852 118.700 0.001 0.000 2.569 295 N HA 0.123 4.863 4.740 0.000 0.000 0.254 295 N C 0.912 176.425 175.510 0.005 0.000 1.004 295 N CA 0.026 53.078 53.050 0.003 0.000 0.904 295 N CB 1.895 40.385 38.487 0.004 0.000 1.165 295 N HN 0.053 nan 8.380 nan 0.000 0.513 296 G N 2.429 111.231 108.800 0.003 0.000 2.446 296 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 296 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 296 G C 1.108 176.015 174.900 0.012 0.000 1.168 296 G CA 0.516 45.618 45.100 0.003 0.000 0.771 296 G HN 0.637 nan 8.290 nan 0.000 0.551 297 E N 0.190 120.399 120.200 0.014 0.000 2.070 297 E HA -0.106 4.244 4.350 0.000 0.000 0.197 297 E C 2.657 179.273 176.600 0.026 0.000 1.004 297 E CA 0.811 57.224 56.400 0.021 0.000 0.805 297 E CB -0.273 29.438 29.700 0.018 0.000 0.744 297 E HN 0.446 nan 8.360 nan 0.000 0.451 298 L N 0.017 121.251 121.223 0.019 0.000 2.083 298 L HA -0.162 4.178 4.340 0.000 0.000 0.209 298 L C 2.768 179.656 176.870 0.029 0.000 1.083 298 L CA 0.973 55.825 54.840 0.020 0.000 0.752 298 L CB -0.284 41.782 42.059 0.011 0.000 0.899 298 L HN 0.080 nan 8.230 nan 0.000 0.433 299 R N -0.281 120.235 120.500 0.026 0.000 2.096 299 R HA -0.123 4.217 4.340 0.000 0.000 0.235 299 R C 1.976 178.314 176.300 0.064 0.000 1.127 299 R CA 1.187 57.306 56.100 0.031 0.000 0.968 299 R CB -0.243 30.063 30.300 0.009 0.000 0.861 299 R HN 0.440 nan 8.270 nan 0.000 0.440 300 N N 0.517 119.257 118.700 0.066 0.000 2.216 300 N HA -0.110 4.630 4.740 0.000 0.000 0.183 300 N C 1.693 177.287 175.510 0.140 0.000 1.017 300 N CA 0.874 53.995 53.050 0.119 0.000 0.861 300 N CB -0.159 38.379 38.487 0.086 0.000 0.986 300 N HN 0.120 nan 8.380 nan 0.000 0.428 301 R N 0.826 121.376 120.500 0.083 0.000 2.105 301 R HA -0.058 4.282 4.340 0.000 0.000 0.239 301 R C 2.063 178.399 176.300 0.060 0.000 1.135 301 R CA 1.170 57.307 56.100 0.061 0.000 0.967 301 R CB 0.016 30.338 30.300 0.037 0.000 0.861 301 R HN 0.117 nan 8.270 nan 0.000 0.442 302 Q N -0.735 119.108 119.800 0.072 0.000 2.079 302 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 302 Q C 1.721 177.786 176.000 0.109 0.000 0.974 302 Q CA 1.557 57.402 55.803 0.070 0.000 0.840 302 Q CB -0.379 28.398 28.738 0.064 0.000 0.898 302 Q HN 0.425 nan 8.270 nan 0.000 0.430 303 Y N 0.994 121.297 120.300 0.005 0.000 2.128 303 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 303 Y C 2.123 178.029 175.900 0.010 0.000 1.154 303 Y CA 1.588 59.692 58.100 0.007 0.000 1.149 303 Y CB -0.643 37.821 38.460 0.006 0.000 0.976 303 Y HN 0.173 nan 8.280 nan 0.000 0.505 304 L N -0.349 120.832 121.223 -0.071 0.000 2.043 304 L HA -0.189 4.151 4.340 0.000 0.000 0.212 304 L C 2.198 178.997 176.870 -0.119 0.000 1.075 304 L CA 2.010 56.763 54.840 -0.144 0.000 0.752 304 L CB -1.029 41.017 42.059 -0.022 0.000 0.891 304 L HN 0.139 nan 8.230 nan 0.000 0.432 305 V N -0.487 119.395 119.914 -0.053 0.000 2.427 305 V HA -0.250 3.870 4.120 0.000 0.000 0.248 305 V C 2.493 178.554 176.094 -0.054 0.000 1.051 305 V CA 1.944 64.222 62.300 -0.036 0.000 1.048 305 V CB -0.759 31.057 31.823 -0.011 0.000 0.666 305 V HN 0.498 nan 8.190 nan 0.000 0.456 306 E N -0.365 119.796 120.200 -0.065 0.000 2.077 306 E HA -0.221 4.129 4.350 0.000 0.000 0.193 306 E C 2.435 178.965 176.600 -0.117 0.000 0.989 306 E CA 1.106 57.469 56.400 -0.062 0.000 0.800 306 E CB -0.122 29.572 29.700 -0.011 0.000 0.746 306 E HN 0.499 nan 8.360 nan 0.000 0.452 307 Q N 0.237 119.893 119.800 -0.240 0.000 2.119 307 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 307 Q C 2.312 178.234 176.000 -0.129 0.000 0.972 307 Q CA 0.904 56.565 55.803 -0.238 0.000 0.847 307 Q CB -0.116 28.377 28.738 -0.409 0.000 0.903 307 Q HN 0.368 nan 8.270 nan 0.000 0.433 308 L N 0.036 121.197 121.223 -0.104 0.000 2.093 308 L HA -0.143 4.197 4.340 0.000 0.000 0.208 308 L C 2.222 179.070 176.870 -0.037 0.000 1.085 308 L CA 1.303 56.110 54.840 -0.055 0.000 0.755 308 L CB -0.549 41.490 42.059 -0.033 0.000 0.904 308 L HN 0.182 nan 8.230 nan 0.000 0.435 309 T N -0.710 113.821 114.554 -0.038 0.000 2.821 309 T HA -0.155 4.195 4.350 0.000 0.000 0.267 309 T C 1.859 176.546 174.700 -0.022 0.000 1.046 309 T CA 1.058 63.145 62.100 -0.023 0.000 1.139 309 T CB -0.045 68.812 68.868 -0.018 0.000 0.871 309 T HN 0.274 nan 8.240 nan 0.000 0.454 310 K N 1.165 121.546 120.400 -0.031 0.000 2.288 310 K HA 0.241 4.561 4.320 0.000 0.000 0.201 310 K C 1.091 177.678 176.600 -0.022 0.000 1.048 310 K CA 0.094 56.367 56.287 -0.024 0.000 0.956 310 K CB -0.017 32.467 32.500 -0.027 0.000 0.746 310 K HN 0.277 nan 8.250 nan 0.000 0.461 311 A N 1.937 124.741 122.820 -0.026 0.000 2.462 311 A HA 0.166 4.486 4.320 0.000 0.000 0.243 311 A C -0.554 177.023 177.584 -0.011 0.000 1.076 311 A CA -0.064 51.961 52.037 -0.020 0.000 0.773 311 A CB 0.066 19.053 19.000 -0.021 0.000 1.010 311 A HN 0.290 nan 8.150 nan 0.000 0.493 312 N N 0.132 118.827 118.700 -0.010 0.000 2.265 312 N HA 0.618 5.358 4.740 0.000 0.000 0.300 312 N C -1.308 174.198 175.510 -0.006 0.000 1.148 312 N CA -0.688 52.358 53.050 -0.007 0.000 0.772 312 N CB 1.758 40.239 38.487 -0.009 0.000 1.434 312 N HN 0.432 nan 8.380 nan 0.000 0.481 313 I N 1.663 122.232 120.570 -0.002 0.000 2.433 313 I HA 0.341 4.511 4.170 0.000 0.000 0.292 313 I C -0.281 175.831 176.117 -0.009 0.000 1.001 313 I CA -0.680 60.618 61.300 -0.003 0.000 1.119 313 I CB 1.047 39.055 38.000 0.013 0.000 1.289 313 I HN 0.726 nan 8.210 nan 0.000 0.438 314 N N 4.164 122.852 118.700 -0.019 0.000 2.545 314 N HA 0.341 5.081 4.740 0.000 0.000 0.289 314 N C -1.175 174.321 175.510 -0.025 0.000 1.279 314 N CA -0.762 52.276 53.050 -0.019 0.000 0.824 314 N CB 1.942 40.415 38.487 -0.023 0.000 1.395 314 N HN 0.332 nan 8.380 nan 0.000 0.526 315 D N 1.324 121.709 120.400 -0.025 0.000 2.357 315 D HA 0.061 4.701 4.640 0.000 0.000 0.265 315 D C -0.049 176.230 176.300 -0.036 0.000 1.334 315 D CA 0.175 54.157 54.000 -0.028 0.000 0.984 315 D CB 0.800 41.581 40.800 -0.032 0.000 1.077 315 D HN 0.177 nan 8.370 nan 0.000 0.514 316 V N 3.191 123.088 119.914 -0.028 0.000 2.498 316 V HA 0.063 4.183 4.120 0.000 0.000 0.279 316 V C 0.587 176.682 176.094 0.001 0.000 1.048 316 V CA -0.519 61.763 62.300 -0.029 0.000 0.967 316 V CB 1.320 33.105 31.823 -0.063 0.000 0.988 316 V HN 0.390 nan 8.190 nan 0.000 0.473 317 N N 3.511 122.195 118.700 -0.026 0.000 2.443 317 N HA 0.777 5.517 4.740 0.000 0.000 0.295 317 N C -0.918 174.594 175.510 0.003 0.000 1.076 317 N CA -0.435 52.566 53.050 -0.082 0.000 0.919 317 N CB 1.209 39.632 38.487 -0.108 0.000 1.176 317 N HN 0.538 nan 8.380 nan 0.000 0.487 318 F N -1.503 118.336 119.950 -0.186 0.000 2.773 318 F HA 0.570 5.097 4.527 0.000 0.000 0.314 318 F C -1.501 174.189 175.800 -0.183 0.000 1.160 318 F CA -0.963 56.917 58.000 -0.200 0.000 0.920 318 F CB 1.016 39.815 39.000 -0.335 0.000 1.323 318 F HN 0.147 nan 8.300 nan 0.000 0.457 319 T N 2.046 116.615 114.554 0.025 0.000 2.809 319 T HA 0.381 4.731 4.350 0.000 0.000 0.284 319 T C -2.418 172.254 174.700 -0.048 0.000 0.992 319 T CA -1.319 60.612 62.100 -0.283 0.000 0.957 319 T CB 1.844 70.365 68.868 -0.579 0.000 0.942 319 T HN 0.512 nan 8.240 nan 0.000 0.439 320 P HA 0.122 nan 4.420 nan 0.000 0.258 320 P C -0.418 176.958 177.300 0.127 0.000 1.319 320 P CA 0.203 63.443 63.100 0.233 0.000 0.785 320 P CB -0.598 31.239 31.700 0.228 0.000 1.252 321 F N -2.472 117.402 119.950 -0.127 0.000 2.779 321 F HA 0.778 5.305 4.527 0.000 0.000 0.316 321 F C -1.262 174.433 175.800 -0.174 0.000 1.164 321 F CA -1.974 55.948 58.000 -0.130 0.000 0.924 321 F CB 0.930 39.719 39.000 -0.352 0.000 1.348 321 F HN -0.424 nan 8.300 nan 0.000 0.467 322 K N 0.719 121.199 120.400 0.134 0.000 2.397 322 K HA 0.475 4.795 4.320 0.000 0.000 0.253 322 K C -2.221 174.499 176.600 0.201 0.000 0.932 322 K CA -0.503 55.810 56.287 0.045 0.000 0.795 322 K CB 1.087 33.578 32.500 -0.015 0.000 1.159 322 K HN 0.724 nan 8.250 nan 0.000 0.424 323 Y N 3.675 124.118 120.300 0.239 0.000 2.402 323 Y HA 0.014 4.564 4.550 0.000 0.000 0.333 323 Y C 1.372 177.327 175.900 0.091 0.000 1.076 323 Y CA -0.201 58.016 58.100 0.196 0.000 1.299 323 Y CB 1.313 39.880 38.460 0.178 0.000 1.197 323 Y HN 0.620 nan 8.280 nan 0.000 0.517 324 Q N 2.320 122.280 119.800 0.266 0.000 2.250 324 Q HA 0.046 4.386 4.340 0.000 0.000 0.200 324 Q C -0.479 175.599 176.000 0.130 0.000 0.941 324 Q CA 0.628 56.517 55.803 0.143 0.000 0.872 324 Q CB 0.428 29.240 28.738 0.125 0.000 0.965 324 Q HN 0.555 nan 8.270 nan 0.000 0.480 325 L N 0.681 121.998 121.223 0.156 0.000 2.482 325 L HA 0.301 4.641 4.340 0.000 0.000 0.269 325 L C -0.747 176.076 176.870 -0.079 0.000 0.967 325 L CA -0.367 54.502 54.840 0.048 0.000 0.851 325 L CB 1.899 43.987 42.059 0.049 0.000 1.242 325 L HN -0.080 nan 8.230 nan 0.000 0.404 326 S N 4.148 119.644 115.700 -0.341 0.000 2.593 326 S HA 0.486 4.956 4.470 0.000 0.000 0.269 326 S C -2.526 171.860 174.600 -0.356 0.000 1.334 326 S CA -1.056 56.650 58.200 -0.823 0.000 1.015 326 S CB -0.126 62.659 63.200 -0.691 0.000 0.912 326 S HN 0.582 nan 8.310 nan 0.000 0.541 327 P HA 0.043 nan 4.420 nan 0.000 0.256 327 P C 0.009 177.289 177.300 -0.032 0.000 1.173 327 P CA 0.224 63.291 63.100 -0.055 0.000 0.768 327 P CB -0.068 31.642 31.700 0.017 0.000 0.758 328 S N 3.754 119.453 115.700 -0.001 0.000 2.585 328 S HA 0.283 4.753 4.470 0.000 0.000 0.273 328 S C -0.066 174.551 174.600 0.028 0.000 1.339 328 S CA -0.770 57.434 58.200 0.006 0.000 1.028 328 S CB 0.440 63.647 63.200 0.013 0.000 0.906 328 S HN 0.301 nan 8.310 nan 0.000 0.528 329 L N 3.565 124.804 121.223 0.027 0.000 2.259 329 L HA 0.532 4.872 4.340 0.000 0.000 0.288 329 L C -2.002 174.898 176.870 0.049 0.000 1.051 329 L CA -1.802 53.064 54.840 0.044 0.000 0.824 329 L CB 0.159 42.240 42.059 0.037 0.000 1.206 329 L HN 0.643 nan 8.230 nan 0.000 0.429 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.141 63.100 0.069 0.000 0.800 330 P CB 0.000 31.745 31.700 0.075 0.000 0.726