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_F 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 0.000 176.485 176.519 -0.057 0.000 1.175 65 W CA 0.000 57.327 57.345 -0.031 0.000 1.226 65 W CB 0.000 29.438 29.460 -0.036 0.000 1.126 66 T N 2.191 116.648 114.554 -0.162 0.000 2.881 66 T HA 0.460 4.810 4.350 -0.001 0.000 0.291 66 T C -0.654 174.024 174.700 -0.037 0.000 0.990 66 T CA -0.318 61.682 62.100 -0.167 0.000 0.976 66 T CB 1.923 70.639 68.868 -0.252 0.000 0.970 66 T HN 0.104 nan 8.240 nan 0.000 0.438 67 S N 2.378 118.094 115.700 0.027 0.000 2.508 67 S HA 0.829 5.299 4.470 -0.001 0.000 0.284 67 S C -0.424 174.233 174.600 0.094 0.000 1.192 67 S CA -0.535 57.712 58.200 0.079 0.000 1.070 67 S CB 0.555 63.836 63.200 0.135 0.000 1.004 67 S HN 0.903 nan 8.310 nan 0.000 0.493 68 A N 2.821 125.684 122.820 0.071 0.000 2.435 68 A HA 0.927 5.246 4.320 -0.001 0.000 0.304 68 A C -0.728 176.897 177.584 0.068 0.000 1.064 68 A CA -0.572 51.508 52.037 0.073 0.000 0.727 68 A CB 1.588 20.613 19.000 0.042 0.000 1.284 68 A HN 1.301 nan 8.150 nan 0.000 0.415 69 A N 0.973 123.846 122.820 0.089 0.000 2.422 69 A HA 0.690 5.009 4.320 -0.001 0.000 0.302 69 A C -1.194 176.464 177.584 0.123 0.000 1.041 69 A CA -0.429 51.667 52.037 0.098 0.000 0.708 69 A CB 1.438 20.529 19.000 0.151 0.000 1.257 69 A HN 1.269 nan 8.150 nan 0.000 0.414 70 V N 2.159 122.165 119.914 0.154 0.000 2.459 70 V HA 0.625 4.744 4.120 -0.001 0.000 0.295 70 V C -0.414 175.826 176.094 0.243 0.000 1.029 70 V CA -0.499 61.907 62.300 0.177 0.000 0.874 70 V CB 1.429 33.342 31.823 0.150 0.000 0.985 70 V HN 0.712 nan 8.190 nan 0.000 0.438 71 V N 3.744 123.801 119.914 0.238 0.000 2.709 71 V HA 0.693 4.813 4.120 -0.001 0.000 0.308 71 V C -0.230 176.096 176.094 0.387 0.000 1.062 71 V CA -0.117 62.314 62.300 0.218 0.000 0.901 71 V CB 2.644 34.416 31.823 -0.084 0.000 1.003 71 V HN 0.956 nan 8.190 nan 0.000 0.425 72 T N 6.267 121.027 114.554 0.344 0.000 2.909 72 T HA 0.572 4.922 4.350 -0.001 0.000 0.299 72 T C -2.933 171.690 174.700 -0.127 0.000 1.073 72 T CA -1.723 60.413 62.100 0.060 0.000 0.999 72 T CB 2.349 71.217 68.868 0.001 0.000 1.098 72 T HN 0.368 nan 8.240 nan 0.000 0.477 73 P HA 0.162 nan 4.420 nan 0.000 0.265 73 P C -2.468 174.712 177.300 -0.199 0.000 1.187 73 P CA -0.824 61.977 63.100 -0.498 0.000 0.766 73 P CB -0.128 31.221 31.700 -0.585 0.000 0.820 74 P HA 0.099 nan 4.420 nan 0.000 0.269 74 P C -0.414 176.715 177.300 -0.286 0.000 1.215 74 P CA 0.259 63.251 63.100 -0.181 0.000 0.780 74 P CB 0.728 32.331 31.700 -0.161 0.000 0.898 75 E N 2.256 122.339 120.200 -0.194 0.000 2.248 75 E HA 0.210 4.560 4.350 -0.001 0.000 0.272 75 E C -1.579 174.927 176.600 -0.157 0.000 1.008 75 E CA -1.848 54.443 56.400 -0.182 0.000 0.856 75 E CB 0.433 30.060 29.700 -0.121 0.000 1.120 75 E HN 0.295 nan 8.360 nan 0.000 0.397 76 P HA -0.215 nan 4.420 nan 0.000 0.216 76 P C 1.203 178.522 177.300 0.031 0.000 1.150 76 P CA 1.101 64.153 63.100 -0.081 0.000 0.843 76 P CB 0.008 31.669 31.700 -0.066 0.000 0.787 77 V N -1.757 118.164 119.914 0.011 0.000 2.546 77 V HA -0.280 3.839 4.120 -0.001 0.000 0.254 77 V C 1.874 178.011 176.094 0.071 0.000 1.076 77 V CA 1.748 64.068 62.300 0.033 0.000 1.087 77 V CB -1.931 29.897 31.823 0.009 0.000 0.674 77 V HN 0.204 nan 8.190 nan 0.000 0.470 78 Q N -1.688 118.180 119.800 0.113 0.000 2.425 78 Q HA 0.047 4.386 4.340 -0.001 0.000 0.204 78 Q C 1.807 177.982 176.000 0.291 0.000 0.933 78 Q CA 0.709 56.616 55.803 0.174 0.000 0.939 78 Q CB -0.043 28.808 28.738 0.189 0.000 1.044 78 Q HN 0.812 nan 8.270 nan 0.000 0.513 79 W N 0.722 121.961 121.300 -0.102 0.000 3.211 79 W HA 0.012 4.672 4.660 -0.001 0.000 0.292 79 W C 1.611 178.049 176.519 -0.136 0.000 1.268 79 W CA 0.014 57.264 57.345 -0.157 0.000 1.702 79 W CB 0.693 30.076 29.460 -0.128 0.000 1.092 79 W HN 0.275 nan 8.180 nan 0.000 0.643 80 Q N 1.297 121.142 119.800 0.075 0.000 2.077 80 Q HA -0.250 4.089 4.340 -0.001 0.000 0.206 80 Q C 1.768 177.725 176.000 -0.071 0.000 0.989 80 Q CA 1.976 57.787 55.803 0.012 0.000 0.853 80 Q CB -0.501 28.246 28.738 0.015 0.000 0.907 80 Q HN 0.261 nan 8.270 nan 0.000 0.418 81 E N -0.553 119.582 120.200 -0.108 0.000 2.058 81 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 81 E C 2.036 178.473 176.600 -0.271 0.000 0.997 81 E CA 1.344 57.652 56.400 -0.153 0.000 0.801 81 E CB -0.200 29.422 29.700 -0.131 0.000 0.746 81 E HN 0.383 nan 8.360 nan 0.000 0.450 82 L N 0.474 121.429 121.223 -0.445 0.000 2.083 82 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 82 L C 2.475 178.942 176.870 -0.672 0.000 1.083 82 L CA 1.041 55.429 54.840 -0.754 0.000 0.752 82 L CB -0.201 41.142 42.059 -1.194 0.000 0.899 82 L HN 0.089 nan 8.230 nan 0.000 0.433 83 E N 0.237 120.256 120.200 -0.301 0.000 2.150 83 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 83 E C 2.127 178.705 176.600 -0.036 0.000 0.985 83 E CA 1.054 57.433 56.400 -0.034 0.000 0.814 83 E CB 0.134 29.879 29.700 0.075 0.000 0.752 83 E HN 0.231 nan 8.360 nan 0.000 0.466 84 K N -0.536 119.809 120.400 -0.091 0.000 2.032 84 K HA -0.122 4.198 4.320 -0.001 0.000 0.209 84 K C 2.204 178.757 176.600 -0.077 0.000 1.048 84 K CA 1.750 57.998 56.287 -0.065 0.000 0.927 84 K CB -0.418 32.039 32.500 -0.072 0.000 0.712 84 K HN 0.176 nan 8.250 nan 0.000 0.441 85 T N 1.226 115.678 114.554 -0.171 0.000 2.684 85 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 85 T C 1.695 176.356 174.700 -0.065 0.000 1.036 85 T CA 1.336 63.330 62.100 -0.178 0.000 1.148 85 T CB -0.391 68.275 68.868 -0.336 0.000 0.863 85 T HN 0.195 nan 8.240 nan 0.000 0.436 86 F N 1.316 121.226 119.950 -0.068 0.000 2.451 86 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 86 F C 2.628 178.408 175.800 -0.033 0.000 1.101 86 F CA 0.357 58.326 58.000 -0.051 0.000 1.436 86 F CB -0.347 38.624 39.000 -0.049 0.000 1.074 86 F HN 0.173 nan 8.300 nan 0.000 0.553 87 T N -1.039 113.602 114.554 0.145 0.000 2.976 87 T HA -0.078 4.272 4.350 -0.001 0.000 0.257 87 T C 1.731 176.460 174.700 0.049 0.000 1.051 87 T CA 0.497 62.646 62.100 0.083 0.000 1.141 87 T CB -0.054 68.848 68.868 0.058 0.000 0.881 87 T HN 0.049 nan 8.240 nan 0.000 0.461 88 K N 0.953 121.372 120.400 0.032 0.000 2.059 88 K HA -0.063 4.257 4.320 -0.001 0.000 0.212 88 K C 2.011 178.624 176.600 0.022 0.000 1.050 88 K CA 1.317 57.614 56.287 0.016 0.000 0.927 88 K CB -0.349 32.151 32.500 -0.000 0.000 0.714 88 K HN 0.255 nan 8.250 nan 0.000 0.447 89 L N -0.353 120.900 121.223 0.049 0.000 2.131 89 L HA -0.084 4.256 4.340 -0.001 0.000 0.206 89 L C 2.576 179.466 176.870 0.032 0.000 1.087 89 L CA 0.785 55.654 54.840 0.048 0.000 0.767 89 L CB -0.226 41.889 42.059 0.094 0.000 0.917 89 L HN 0.164 nan 8.230 nan 0.000 0.441 90 R N -0.084 120.440 120.500 0.040 0.000 2.096 90 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 90 R C 2.135 178.441 176.300 0.010 0.000 1.127 90 R CA 1.268 57.379 56.100 0.018 0.000 0.968 90 R CB -0.065 30.249 30.300 0.022 0.000 0.861 90 R HN 0.163 nan 8.270 nan 0.000 0.440 91 V N 0.858 120.779 119.914 0.013 0.000 2.490 91 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 91 V C 1.543 177.633 176.094 -0.008 0.000 1.061 91 V CA 1.077 63.382 62.300 0.007 0.000 1.064 91 V CB -0.311 31.518 31.823 0.010 0.000 0.670 91 V HN 0.241 nan 8.190 nan 0.000 0.461 92 L N 0.554 121.768 121.223 -0.016 0.000 2.682 92 L HA 0.186 4.526 4.340 -0.001 0.000 0.240 92 L C 0.947 177.806 176.870 -0.018 0.000 1.178 92 L CA 0.858 55.677 54.840 -0.035 0.000 0.970 92 L CB -1.698 40.337 42.059 -0.039 0.000 1.179 92 L HN 0.462 nan 8.230 nan 0.000 0.435 93 D N -0.773 119.623 120.400 -0.006 0.000 3.076 93 D HA -0.243 4.397 4.640 -0.001 0.000 0.218 93 D C -0.065 176.234 176.300 -0.001 0.000 1.156 93 D CA 0.687 54.687 54.000 0.001 0.000 0.921 93 D CB -0.945 39.861 40.800 0.010 0.000 1.113 93 D HN 0.186 nan 8.370 nan 0.000 0.418 94 L N 1.062 122.283 121.223 -0.004 0.000 2.318 94 L HA 0.325 4.665 4.340 -0.001 0.000 0.277 94 L C -0.523 176.332 176.870 -0.026 0.000 1.008 94 L CA -0.572 54.262 54.840 -0.010 0.000 0.846 94 L CB 1.260 43.321 42.059 0.004 0.000 1.220 94 L HN -0.034 nan 8.230 nan 0.000 0.423 95 D N 5.796 126.165 120.400 -0.052 0.000 2.380 95 D HA 0.294 4.934 4.640 -0.001 0.000 0.230 95 D C -0.670 175.534 176.300 -0.160 0.000 1.154 95 D CA -0.236 53.709 54.000 -0.092 0.000 0.859 95 D CB 1.086 41.838 40.800 -0.080 0.000 1.045 95 D HN 0.215 nan 8.370 nan 0.000 0.495 96 I N 2.964 123.370 120.570 -0.274 0.000 2.545 96 I HA 0.325 4.494 4.170 -0.001 0.000 0.292 96 I C 0.110 175.527 176.117 -1.167 0.000 1.040 96 I CA -0.670 60.357 61.300 -0.456 0.000 1.068 96 I CB 2.001 39.885 38.000 -0.194 0.000 1.251 96 I HN 0.147 nan 8.210 nan 0.000 0.424 97 K N 5.382 125.262 120.400 -0.867 0.000 2.375 97 K HA 0.717 5.037 4.320 -0.001 0.000 0.249 97 K C -1.076 175.375 176.600 -0.249 0.000 0.942 97 K CA -0.563 55.219 56.287 -0.842 0.000 0.806 97 K CB 2.802 35.114 32.500 -0.313 0.000 1.227 97 K HN 0.397 nan 8.250 nan 0.000 0.430 98 I N 1.940 122.650 120.570 0.235 0.000 2.359 98 I HA 0.106 4.276 4.170 -0.001 0.000 0.284 98 I C -0.209 176.172 176.117 0.440 0.000 1.018 98 I CA -0.652 60.846 61.300 0.329 0.000 1.173 98 I CB 1.180 39.346 38.000 0.276 0.000 1.326 98 I HN 0.521 nan 8.210 nan 0.000 0.462 99 D N 6.396 126.942 120.400 0.242 0.000 2.450 99 D HA 0.028 4.667 4.640 -0.001 0.000 0.247 99 D C 1.204 177.587 176.300 0.138 0.000 1.162 99 D CA 0.201 54.291 54.000 0.151 0.000 0.879 99 D CB 1.076 41.914 40.800 0.063 0.000 1.163 99 D HN 0.510 nan 8.370 nan 0.000 0.472 100 R N 1.907 122.315 120.500 -0.153 0.000 2.096 100 R HA -0.146 4.194 4.340 -0.001 0.000 0.240 100 R C 2.009 178.218 176.300 -0.151 0.000 1.139 100 R CA 1.853 57.644 56.100 -0.515 0.000 0.952 100 R CB -0.222 29.552 30.300 -0.878 0.000 0.854 100 R HN 0.501 nan 8.270 nan 0.000 0.436 101 T N 0.521 115.022 114.554 -0.088 0.000 2.857 101 T HA -0.083 4.267 4.350 -0.001 0.000 0.266 101 T C 1.476 176.253 174.700 0.128 0.000 1.048 101 T CA 1.136 63.236 62.100 -0.001 0.000 1.139 101 T CB -0.021 68.823 68.868 -0.041 0.000 0.874 101 T HN 0.379 nan 8.240 nan 0.000 0.455 102 E N 1.172 121.441 120.200 0.115 0.000 2.106 102 E HA -0.015 4.335 4.350 -0.001 0.000 0.192 102 E C 2.546 179.262 176.600 0.194 0.000 0.984 102 E CA 0.844 57.328 56.400 0.140 0.000 0.806 102 E CB -0.185 29.580 29.700 0.109 0.000 0.750 102 E HN 0.450 nan 8.360 nan 0.000 0.458 103 A N 1.252 124.229 122.820 0.263 0.000 1.883 103 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 103 A C 1.999 179.777 177.584 0.323 0.000 1.186 103 A CA 1.255 53.502 52.037 0.350 0.000 0.624 103 A CB -0.827 18.518 19.000 0.576 0.000 0.822 103 A HN 0.339 nan 8.150 nan 0.000 0.444 104 F N 1.387 121.424 119.950 0.145 0.000 2.069 104 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 104 F C 2.012 177.859 175.800 0.078 0.000 1.113 104 F CA 2.360 60.419 58.000 0.098 0.000 1.214 104 F CB -0.506 38.502 39.000 0.013 0.000 0.978 104 F HN 0.346 nan 8.300 nan 0.000 0.474 105 N N 0.128 118.987 118.700 0.266 0.000 2.289 105 N HA -0.186 4.554 4.740 -0.001 0.000 0.184 105 N C 1.673 177.165 175.510 -0.030 0.000 1.016 105 N CA 0.918 54.014 53.050 0.076 0.000 0.872 105 N CB -0.208 38.354 38.487 0.125 0.000 0.973 105 N HN 0.262 nan 8.380 nan 0.000 0.433 106 L N 0.404 121.651 121.223 0.039 0.000 2.072 106 L HA -0.015 4.324 4.340 -0.001 0.000 0.205 106 L C 1.824 178.669 176.870 -0.040 0.000 1.079 106 L CA 1.311 56.160 54.840 0.015 0.000 0.752 106 L CB -0.776 41.326 42.059 0.072 0.000 0.906 106 L HN 0.093 nan 8.230 nan 0.000 0.436 107 F N -0.112 119.728 119.950 -0.183 0.000 2.069 107 F HA -0.274 4.253 4.527 -0.001 0.000 0.298 107 F C 2.200 177.793 175.800 -0.344 0.000 1.113 107 F CA 1.860 59.707 58.000 -0.255 0.000 1.214 107 F CB -0.231 38.587 39.000 -0.303 0.000 0.978 107 F HN 0.050 nan 8.300 nan 0.000 0.474 108 I N 1.050 121.344 120.570 -0.459 0.000 2.163 108 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 108 I C 2.474 178.351 176.117 -0.400 0.000 1.085 108 I CA 1.577 62.494 61.300 -0.639 0.000 1.347 108 I CB -1.547 35.880 38.000 -0.955 0.000 1.044 108 I HN 0.278 nan 8.210 nan 0.000 0.408 109 K N 1.316 121.552 120.400 -0.274 0.000 2.063 109 K HA -0.213 4.107 4.320 -0.001 0.000 0.208 109 K C 2.093 178.617 176.600 -0.126 0.000 1.048 109 K CA 1.557 57.757 56.287 -0.146 0.000 0.928 109 K CB 0.033 32.482 32.500 -0.086 0.000 0.713 109 K HN 0.274 nan 8.250 nan 0.000 0.442 110 K N -0.342 119.949 120.400 -0.182 0.000 2.097 110 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 110 K C 2.035 178.520 176.600 -0.192 0.000 1.050 110 K CA 1.311 57.492 56.287 -0.176 0.000 0.938 110 K CB -0.253 32.117 32.500 -0.218 0.000 0.718 110 K HN 0.153 nan 8.250 nan 0.000 0.442 111 F N 2.620 122.271 119.950 -0.499 0.000 2.126 111 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 111 F C 1.992 177.736 175.800 -0.094 0.000 1.096 111 F CA 1.552 59.278 58.000 -0.456 0.000 1.255 111 F CB 0.065 38.633 39.000 -0.720 0.000 0.997 111 F HN 0.021 nan 8.300 nan 0.000 0.479 112 Q N -0.411 119.465 119.800 0.127 0.000 2.482 112 Q HA -0.034 4.305 4.340 -0.001 0.000 0.209 112 Q C 0.782 176.803 176.000 0.034 0.000 0.961 112 Q CA 0.363 56.240 55.803 0.122 0.000 0.945 112 Q CB -0.090 28.730 28.738 0.137 0.000 1.012 112 Q HN 0.201 nan 8.270 nan 0.000 0.515 113 S N 0.453 116.153 115.700 0.000 0.000 2.443 113 S HA 0.076 4.546 4.470 -0.001 0.000 0.284 113 S C 1.240 175.841 174.600 0.002 0.000 1.206 113 S CA -0.505 57.698 58.200 0.004 0.000 1.074 113 S CB 0.783 63.983 63.200 0.000 0.000 0.963 113 S HN 0.082 nan 8.310 nan 0.000 0.501 114 V N 5.544 125.456 119.914 -0.003 0.000 2.407 114 V HA -0.117 4.003 4.120 -0.001 0.000 0.248 114 V C 2.597 178.685 176.094 -0.010 0.000 1.055 114 V CA 2.202 64.488 62.300 -0.024 0.000 1.049 114 V CB -0.930 30.885 31.823 -0.014 0.000 0.662 114 V HN 0.875 nan 8.190 nan 0.000 0.455 115 S N -0.340 115.369 115.700 0.016 0.000 2.382 115 S HA -0.102 4.367 4.470 -0.001 0.000 0.228 115 S C 1.871 176.507 174.600 0.060 0.000 1.027 115 S CA 1.396 59.616 58.200 0.033 0.000 0.991 115 S CB -0.286 62.935 63.200 0.036 0.000 0.823 115 S HN 0.469 nan 8.310 nan 0.000 0.469 116 L N 0.732 122.005 121.223 0.082 0.000 2.093 116 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 116 L C 2.341 179.359 176.870 0.246 0.000 1.085 116 L CA 0.878 55.828 54.840 0.183 0.000 0.755 116 L CB -0.403 41.746 42.059 0.151 0.000 0.904 116 L HN 0.326 nan 8.230 nan 0.000 0.435 117 L N -0.138 121.139 121.223 0.090 0.000 2.012 117 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 117 L C 2.567 179.373 176.870 -0.106 0.000 1.073 117 L CA 1.628 56.373 54.840 -0.159 0.000 0.748 117 L CB -0.153 41.682 42.059 -0.374 0.000 0.891 117 L HN 0.329 nan 8.230 nan 0.000 0.431 118 E N -0.438 119.724 120.200 -0.064 0.000 2.051 118 E HA -0.320 4.030 4.350 -0.001 0.000 0.192 118 E C 1.993 178.570 176.600 -0.039 0.000 0.991 118 E CA 1.502 57.867 56.400 -0.058 0.000 0.799 118 E CB -0.118 29.566 29.700 -0.026 0.000 0.748 118 E HN 0.484 nan 8.360 nan 0.000 0.449 119 E N -0.054 120.158 120.200 0.020 0.000 2.160 119 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 119 E C 1.856 178.419 176.600 -0.063 0.000 0.991 119 E CA 0.943 57.363 56.400 0.033 0.000 0.810 119 E CB -0.062 29.718 29.700 0.134 0.000 0.742 119 E HN 0.294 nan 8.360 nan 0.000 0.466 120 Y N 0.847 120.971 120.300 -0.293 0.000 2.130 120 Y HA -0.158 4.392 4.550 -0.001 0.000 0.287 120 Y C 1.893 177.578 175.900 -0.358 0.000 1.124 120 Y CA 1.587 59.311 58.100 -0.626 0.000 1.118 120 Y CB -0.424 37.587 38.460 -0.749 0.000 0.994 120 Y HN -0.029 nan 8.280 nan 0.000 0.497 121 L N 0.076 121.042 121.223 -0.428 0.000 2.042 121 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 121 L C 2.612 179.289 176.870 -0.321 0.000 1.076 121 L CA 1.839 56.428 54.840 -0.417 0.000 0.749 121 L CB -0.591 41.344 42.059 -0.206 0.000 0.893 121 L HN 0.173 nan 8.230 nan 0.000 0.432 122 R N -0.083 120.288 120.500 -0.215 0.000 2.096 122 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 122 R C 2.418 178.622 176.300 -0.160 0.000 1.127 122 R CA 1.688 57.703 56.100 -0.142 0.000 0.968 122 R CB -0.393 29.862 30.300 -0.076 0.000 0.861 122 R HN 0.444 nan 8.270 nan 0.000 0.440 123 S N -0.408 115.165 115.700 -0.212 0.000 2.593 123 S HA 0.032 4.502 4.470 -0.001 0.000 0.217 123 S C 0.780 175.243 174.600 -0.228 0.000 0.966 123 S CA -0.281 57.817 58.200 -0.171 0.000 0.914 123 S CB 0.342 63.479 63.200 -0.105 0.000 0.776 123 S HN 0.075 nan 8.310 nan 0.000 0.523 124 S N 2.823 118.305 115.700 -0.364 0.000 2.405 124 S HA 0.383 4.852 4.470 -0.001 0.000 0.291 124 S C -1.621 172.897 174.600 -0.137 0.000 1.137 124 S CA -1.549 56.452 58.200 -0.332 0.000 1.061 124 S CB 0.731 63.596 63.200 -0.559 0.000 1.001 124 S HN 0.115 nan 8.310 nan 0.000 0.507 125 P HA -0.173 nan 4.420 nan 0.000 0.216 125 P C 0.950 178.257 177.300 0.012 0.000 1.154 125 P CA 1.181 64.271 63.100 -0.016 0.000 0.865 125 P CB -0.103 31.606 31.700 0.016 0.000 0.789 126 Y N 0.303 120.564 120.300 -0.064 0.000 2.097 126 Y HA -0.248 4.302 4.550 -0.001 0.000 0.282 126 Y C 2.157 178.030 175.900 -0.045 0.000 1.152 126 Y CA 1.528 59.606 58.100 -0.036 0.000 1.136 126 Y CB -0.996 37.458 38.460 -0.010 0.000 0.975 126 Y HN -0.296 nan 8.280 nan 0.000 0.498 127 V N 0.490 120.454 119.914 0.083 0.000 2.332 127 V HA -0.400 3.720 4.120 -0.001 0.000 0.248 127 V C 2.431 178.467 176.094 -0.098 0.000 1.055 127 V CA 2.127 64.418 62.300 -0.016 0.000 1.038 127 V CB -0.707 31.081 31.823 -0.059 0.000 0.651 127 V HN 0.488 nan 8.190 nan 0.000 0.450 128 M N -0.245 119.297 119.600 -0.097 0.000 2.106 128 M HA -0.188 4.291 4.480 -0.001 0.000 0.259 128 M C 1.980 178.224 176.300 -0.094 0.000 1.068 128 M CA 1.734 56.982 55.300 -0.087 0.000 1.100 128 M CB -1.452 31.105 32.600 -0.073 0.000 1.351 128 M HN 0.422 nan 8.290 nan 0.000 0.404 129 D N 0.427 120.751 120.400 -0.127 0.000 2.103 129 D HA -0.124 4.516 4.640 -0.001 0.000 0.190 129 D C 1.155 177.379 176.300 -0.127 0.000 0.997 129 D CA 1.019 54.940 54.000 -0.131 0.000 0.833 129 D CB -0.435 40.266 40.800 -0.166 0.000 0.961 129 D HN 0.476 nan 8.370 nan 0.000 0.447 140 D N 0.272 120.686 120.400 0.023 0.000 2.351 140 D HA -0.136 4.504 4.640 -0.001 0.000 0.216 140 D C 1.956 178.276 176.300 0.034 0.000 0.968 140 D CA 0.912 54.930 54.000 0.029 0.000 0.899 140 D CB 0.289 41.098 40.800 0.015 0.000 0.907 140 D HN 0.518 nan 8.370 nan 0.000 0.514 141 L N 0.435 121.676 121.223 0.029 0.000 2.058 141 L HA -0.335 4.004 4.340 -0.001 0.000 0.226 141 L C 2.484 179.374 176.870 0.034 0.000 1.089 141 L CA 2.019 56.872 54.840 0.022 0.000 0.799 141 L CB -0.493 41.579 42.059 0.023 0.000 0.900 141 L HN 0.332 nan 8.230 nan 0.000 0.442 142 H N 0.305 119.366 119.070 -0.014 0.000 2.265 142 H HA -0.239 4.317 4.556 -0.001 0.000 0.295 142 H C 2.367 177.690 175.328 -0.009 0.000 1.084 142 H CA 2.403 58.443 56.048 -0.013 0.000 1.261 142 H CB -0.038 29.718 29.762 -0.011 0.000 1.360 142 H HN 0.355 nan 8.280 nan 0.000 0.487 143 R N 0.134 120.626 120.500 -0.014 0.000 2.139 143 R HA -0.147 4.192 4.340 -0.001 0.000 0.243 143 R C 2.619 178.866 176.300 -0.089 0.000 1.145 143 R CA 1.119 57.183 56.100 -0.060 0.000 0.976 143 R CB -0.282 30.028 30.300 0.016 0.000 0.866 143 R HN 0.364 nan 8.270 nan 0.000 0.449 144 A N 1.451 124.234 122.820 -0.062 0.000 1.858 144 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 144 A C 2.089 179.631 177.584 -0.070 0.000 1.190 144 A CA 1.158 53.166 52.037 -0.047 0.000 0.617 144 A CB -0.365 18.618 19.000 -0.027 0.000 0.827 144 A HN 0.086 nan 8.150 nan 0.000 0.443 145 I N 0.105 120.609 120.570 -0.109 0.000 2.163 145 I HA -0.203 3.967 4.170 -0.001 0.000 0.243 145 I C 2.518 178.547 176.117 -0.147 0.000 1.085 145 I CA 1.299 62.526 61.300 -0.123 0.000 1.347 145 I CB -1.495 36.420 38.000 -0.141 0.000 1.044 145 I HN 0.129 nan 8.210 nan 0.000 0.408 146 V N 1.453 121.224 119.914 -0.238 0.000 2.332 146 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 146 V C 2.830 178.869 176.094 -0.091 0.000 1.055 146 V CA 1.956 64.139 62.300 -0.196 0.000 1.038 146 V CB -1.047 30.625 31.823 -0.251 0.000 0.651 146 V HN 0.489 nan 8.190 nan 0.000 0.450 147 A N -0.781 121.998 122.820 -0.068 0.000 1.930 147 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 147 A C 2.222 179.813 177.584 0.012 0.000 1.175 147 A CA 1.388 53.412 52.037 -0.022 0.000 0.627 147 A CB -0.409 18.582 19.000 -0.015 0.000 0.815 147 A HN 0.476 nan 8.150 nan 0.000 0.443 148 L N 0.333 121.570 121.223 0.024 0.000 2.017 148 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 148 L C 3.079 180.028 176.870 0.133 0.000 1.073 148 L CA 1.812 56.718 54.840 0.111 0.000 0.745 148 L CB -0.548 41.579 42.059 0.113 0.000 0.894 148 L HN 0.647 nan 8.230 nan 0.000 0.432 149 S N -0.727 114.980 115.700 0.012 0.000 2.419 149 S HA -0.235 4.235 4.470 -0.001 0.000 0.235 149 S C 1.574 176.174 174.600 0.001 0.000 1.019 149 S CA 1.302 59.475 58.200 -0.044 0.000 0.982 149 S CB -0.392 62.752 63.200 -0.094 0.000 0.789 149 S HN 0.469 nan 8.310 nan 0.000 0.490 150 E N 0.766 120.981 120.200 0.026 0.000 2.478 150 E HA 0.055 4.405 4.350 -0.001 0.000 0.198 150 E C 1.611 178.251 176.600 0.065 0.000 1.046 150 E CA 0.536 56.957 56.400 0.034 0.000 0.870 150 E CB 0.028 29.739 29.700 0.019 0.000 0.818 150 E HN 0.602 nan 8.360 nan 0.000 0.527 151 K N -0.290 120.185 120.400 0.124 0.000 2.374 151 K HA 0.137 4.456 4.320 -0.001 0.000 0.196 151 K C 0.127 176.913 176.600 0.309 0.000 1.023 151 K CA -0.049 56.314 56.287 0.128 0.000 1.103 151 K CB 0.495 32.978 32.500 -0.028 0.000 0.848 151 K HN -0.007 nan 8.250 nan 0.000 0.528 152 M N 2.108 121.890 119.600 0.304 0.000 2.105 152 M HA 0.183 4.662 4.480 -0.001 0.000 0.350 152 M C -0.663 175.773 176.300 0.227 0.000 1.308 152 M CA 0.425 55.874 55.300 0.248 0.000 1.108 152 M CB 0.636 33.161 32.600 -0.126 0.000 1.622 152 M HN -0.071 nan 8.290 nan 0.000 0.468 153 K N 2.234 122.825 120.400 0.319 0.000 2.426 153 K HA 0.891 5.210 4.320 -0.001 0.000 0.251 153 K C -1.148 175.684 176.600 0.388 0.000 0.941 153 K CA -0.890 55.571 56.287 0.290 0.000 0.808 153 K CB 2.483 35.085 32.500 0.170 0.000 1.265 153 K HN 0.645 nan 8.250 nan 0.000 0.432 154 A N 1.543 124.580 122.820 0.363 0.000 2.398 154 A HA 0.678 4.997 4.320 -0.001 0.000 0.301 154 A C -1.303 176.467 177.584 0.310 0.000 1.041 154 A CA -0.681 51.556 52.037 0.334 0.000 0.711 154 A CB 1.464 20.655 19.000 0.320 0.000 1.240 154 A HN 0.348 nan 8.150 nan 0.000 0.420 155 V N 2.210 122.213 119.914 0.148 0.000 2.709 155 V HA 0.329 4.449 4.120 -0.001 0.000 0.308 155 V C -0.868 174.791 176.094 -0.726 0.000 1.062 155 V CA -0.709 61.465 62.300 -0.211 0.000 0.901 155 V CB 2.053 33.807 31.823 -0.114 0.000 1.003 155 V HN 0.988 nan 8.190 nan 0.000 0.425 156 D N 2.853 122.471 120.400 -1.303 0.000 2.390 156 D HA 0.160 4.799 4.640 -0.001 0.000 0.249 156 D C -0.220 175.708 176.300 -0.621 0.000 1.144 156 D CA 0.050 53.174 54.000 -1.461 0.000 0.880 156 D CB 1.235 41.373 40.800 -1.102 0.000 1.182 156 D HN 0.509 nan 8.370 nan 0.000 0.451 168 L N 3.892 124.976 121.223 -0.232 0.000 2.056 168 L HA 0.307 4.646 4.340 -0.001 0.000 0.207 168 L C 0.176 177.021 176.870 -0.042 0.000 1.078 168 L CA 1.906 56.666 54.840 -0.132 0.000 0.749 168 L CB -0.382 41.631 42.059 -0.076 0.000 0.901 168 L HN 0.790 nan 8.230 nan 0.000 0.433 169 Y N -4.750 115.527 120.300 -0.038 0.000 2.588 169 Y HA 0.571 5.121 4.550 -0.001 0.000 0.343 169 Y C -0.002 175.867 175.900 -0.052 0.000 1.065 169 Y CA -1.689 56.378 58.100 -0.056 0.000 1.038 169 Y CB -0.114 38.306 38.460 -0.066 0.000 1.297 169 Y HN -0.376 nan 8.280 nan 0.000 0.467 170 T N 2.885 117.501 114.554 0.104 0.000 2.916 170 T HA 0.488 4.838 4.350 -0.001 0.000 0.303 170 T C -0.251 174.547 174.700 0.162 0.000 1.025 170 T CA 0.341 62.478 62.100 0.062 0.000 1.142 170 T CB 0.105 68.956 68.868 -0.028 0.000 0.947 170 T HN 0.855 nan 8.240 nan 0.000 0.544 171 S N 1.762 117.587 115.700 0.209 0.000 2.537 171 S HA 0.678 5.147 4.470 -0.001 0.000 0.271 171 S C -2.103 172.717 174.600 0.367 0.000 1.148 171 S CA -1.159 57.233 58.200 0.321 0.000 0.868 171 S CB 1.052 64.424 63.200 0.286 0.000 1.115 171 S HN 0.652 nan 8.310 nan 0.000 0.461 172 W N 0.801 122.209 121.300 0.180 0.000 2.844 172 W HA 0.624 5.284 4.660 -0.001 0.000 0.340 172 W C -0.607 175.945 176.519 0.055 0.000 1.093 172 W CA -0.381 57.032 57.345 0.114 0.000 1.212 172 W CB 2.363 31.902 29.460 0.131 0.000 1.422 172 W HN 0.684 nan 8.180 nan 0.000 0.515 173 T N 4.373 119.028 114.554 0.170 0.000 2.743 173 T HA 0.540 4.890 4.350 -0.001 0.000 0.292 173 T C -0.338 174.424 174.700 0.103 0.000 0.972 173 T CA -0.518 61.648 62.100 0.109 0.000 0.967 173 T CB -0.018 68.879 68.868 0.048 0.000 0.926 173 T HN 0.050 nan 8.240 nan 0.000 0.459 174 L N 3.636 124.891 121.223 0.054 0.000 2.289 174 L HA 0.692 5.032 4.340 -0.001 0.000 0.285 174 L C 0.525 177.484 176.870 0.148 0.000 1.049 174 L CA -0.558 54.289 54.840 0.012 0.000 0.804 174 L CB 1.114 43.043 42.059 -0.215 0.000 1.195 174 L HN 0.683 nan 8.230 nan 0.000 0.428 175 S N 1.859 117.700 115.700 0.234 0.000 2.564 175 S HA 0.756 5.226 4.470 -0.001 0.000 0.274 175 S C -1.179 173.627 174.600 0.344 0.000 1.124 175 S CA -0.742 57.598 58.200 0.234 0.000 0.869 175 S CB 2.328 65.602 63.200 0.122 0.000 1.105 175 S HN 0.362 nan 8.310 nan 0.000 0.472 176 F N 1.739 121.752 119.950 0.104 0.000 2.556 176 F HA 0.726 5.253 4.527 -0.001 0.000 0.314 176 F C -0.342 175.480 175.800 0.036 0.000 1.106 176 F CA -0.246 57.799 58.000 0.075 0.000 0.911 176 F CB 2.277 41.331 39.000 0.089 0.000 1.190 176 F HN 0.915 nan 8.300 nan 0.000 0.448 177 T N 4.176 118.316 114.554 -0.690 0.000 2.807 177 T HA 0.920 5.270 4.350 -0.001 0.000 0.279 177 T C -1.115 173.114 174.700 -0.785 0.000 0.993 177 T CA -0.038 61.709 62.100 -0.588 0.000 0.970 177 T CB 1.086 69.724 68.868 -0.382 0.000 0.950 177 T HN 1.129 nan 8.240 nan 0.000 0.441 178 A N 5.070 127.666 122.820 -0.373 0.000 2.583 178 A HA 0.875 5.195 4.320 -0.001 0.000 0.289 178 A C -2.360 175.337 177.584 0.187 0.000 1.151 178 A CA -1.602 50.346 52.037 -0.148 0.000 0.695 178 A CB 0.697 19.624 19.000 -0.122 0.000 1.290 178 A HN 0.560 nan 8.150 nan 0.000 0.419 179 P HA -0.051 nan 4.420 nan 0.000 0.210 179 P C 0.741 178.075 177.300 0.056 0.000 1.189 179 P CA 2.074 65.221 63.100 0.078 0.000 0.920 179 P CB -0.514 31.195 31.700 0.016 0.000 0.782 180 T N -2.385 112.213 114.554 0.074 0.000 2.926 180 T HA 0.121 4.470 4.350 -0.001 0.000 0.307 180 T C 1.382 176.171 174.700 0.148 0.000 1.059 180 T CA -0.003 62.150 62.100 0.087 0.000 1.122 180 T CB 0.857 69.780 68.868 0.091 0.000 0.972 180 T HN 0.020 nan 8.240 nan 0.000 0.545 181 S N 0.315 116.099 115.700 0.140 0.000 2.356 181 S HA -0.176 4.294 4.470 -0.001 0.000 0.223 181 S C 1.817 176.496 174.600 0.131 0.000 1.032 181 S CA 1.370 59.661 58.200 0.151 0.000 1.005 181 S CB -0.536 62.739 63.200 0.125 0.000 0.867 181 S HN 0.823 nan 8.310 nan 0.000 0.449 182 E N 0.259 120.530 120.200 0.120 0.000 2.268 182 E HA -0.116 4.233 4.350 -0.001 0.000 0.195 182 E C 2.055 178.745 176.600 0.149 0.000 0.995 182 E CA 0.590 57.059 56.400 0.115 0.000 0.836 182 E CB -0.119 29.642 29.700 0.102 0.000 0.763 182 E HN 0.650 nan 8.360 nan 0.000 0.491 183 E N 0.066 120.392 120.200 0.209 0.000 2.047 183 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 183 E C 1.973 178.746 176.600 0.288 0.000 0.987 183 E CA 0.860 57.443 56.400 0.304 0.000 0.799 183 E CB -0.031 29.855 29.700 0.310 0.000 0.752 183 E HN 0.257 nan 8.360 nan 0.000 0.449 184 A N 1.335 124.294 122.820 0.232 0.000 1.873 184 A HA -0.302 4.018 4.320 -0.001 0.000 0.218 184 A C 2.136 179.903 177.584 0.305 0.000 1.193 184 A CA 2.109 54.301 52.037 0.258 0.000 0.629 184 A CB -0.807 18.256 19.000 0.106 0.000 0.826 184 A HN 0.379 nan 8.150 nan 0.000 0.447 185 Q N -1.086 118.822 119.800 0.179 0.000 2.084 185 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 185 Q C 2.030 178.087 176.000 0.095 0.000 0.978 185 Q CA 2.102 57.982 55.803 0.129 0.000 0.844 185 Q CB -0.329 28.457 28.738 0.080 0.000 0.898 185 Q HN 0.596 nan 8.270 nan 0.000 0.426 186 T N 0.291 114.864 114.554 0.032 0.000 2.788 186 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 186 T C 1.832 176.502 174.700 -0.050 0.000 1.044 186 T CA 1.422 63.458 62.100 -0.106 0.000 1.139 186 T CB -0.118 68.493 68.868 -0.429 0.000 0.867 186 T HN 0.126 nan 8.240 nan 0.000 0.454 187 V N 1.155 121.102 119.914 0.055 0.000 2.346 187 V HA -0.037 4.083 4.120 -0.001 0.000 0.244 187 V C 2.336 178.429 176.094 -0.002 0.000 1.037 187 V CA 0.957 63.291 62.300 0.057 0.000 1.029 187 V CB -0.685 31.157 31.823 0.031 0.000 0.663 187 V HN 0.286 nan 8.190 nan 0.000 0.454 188 L N 0.311 121.590 121.223 0.093 0.000 1.971 188 L HA -0.202 4.137 4.340 -0.001 0.000 0.215 188 L C 2.654 179.622 176.870 0.162 0.000 1.072 188 L CA 2.540 57.474 54.840 0.157 0.000 0.758 188 L CB -0.988 41.228 42.059 0.262 0.000 0.889 188 L HN 0.311 nan 8.230 nan 0.000 0.433 189 S N -0.726 115.060 115.700 0.144 0.000 2.365 189 S HA -0.193 4.277 4.470 -0.001 0.000 0.225 189 S C 1.960 176.640 174.600 0.134 0.000 1.039 189 S CA 1.452 59.742 58.200 0.149 0.000 1.033 189 S CB -0.955 62.307 63.200 0.104 0.000 0.887 189 S HN 0.733 nan 8.310 nan 0.000 0.447 190 G N -0.784 108.080 108.800 0.107 0.000 2.422 190 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 190 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 190 G C 1.317 176.184 174.900 -0.056 0.000 1.146 190 G CA 0.997 46.182 45.100 0.142 0.000 0.769 190 G HN 0.606 nan 8.290 nan 0.000 0.547 191 Y N 1.169 121.174 120.300 -0.491 0.000 2.220 191 Y HA 0.069 4.619 4.550 -0.001 0.000 0.291 191 Y C 2.548 178.308 175.900 -0.233 0.000 1.129 191 Y CA 0.661 58.240 58.100 -0.870 0.000 1.161 191 Y CB -0.304 37.670 38.460 -0.809 0.000 0.997 191 Y HN 0.173 nan 8.280 nan 0.000 0.522 192 I N 0.215 120.757 120.570 -0.047 0.000 2.163 192 I HA -0.364 3.805 4.170 -0.001 0.000 0.243 192 I C 2.005 178.215 176.117 0.154 0.000 1.085 192 I CA 1.859 63.221 61.300 0.104 0.000 1.347 192 I CB -0.407 37.746 38.000 0.255 0.000 1.044 192 I HN 0.186 nan 8.210 nan 0.000 0.408 193 D N -0.254 120.235 120.400 0.148 0.000 2.144 193 D HA -0.239 4.401 4.640 -0.001 0.000 0.199 193 D C 1.896 178.257 176.300 0.102 0.000 0.984 193 D CA 1.334 55.422 54.000 0.146 0.000 0.834 193 D CB -0.397 40.491 40.800 0.146 0.000 0.955 193 D HN 0.392 nan 8.370 nan 0.000 0.465 194 Y N 1.542 121.793 120.300 -0.082 0.000 2.114 194 Y HA -0.190 4.360 4.550 -0.001 0.000 0.284 194 Y C 2.166 177.982 175.900 -0.141 0.000 1.143 194 Y CA 1.274 59.323 58.100 -0.085 0.000 1.135 194 Y CB -0.238 38.147 38.460 -0.125 0.000 0.980 194 Y HN -0.147 nan 8.280 nan 0.000 0.499 195 I N -0.594 119.807 120.570 -0.281 0.000 2.226 195 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 195 I C 2.682 178.717 176.117 -0.137 0.000 1.100 195 I CA 1.767 62.840 61.300 -0.379 0.000 1.374 195 I CB -1.548 36.082 38.000 -0.618 0.000 1.057 195 I HN 0.309 nan 8.210 nan 0.000 0.413 196 S N 0.838 116.593 115.700 0.092 0.000 2.359 196 S HA -0.176 4.294 4.470 -0.001 0.000 0.224 196 S C 2.236 176.786 174.600 -0.084 0.000 1.035 196 S CA 1.644 59.933 58.200 0.148 0.000 1.018 196 S CB -0.141 63.174 63.200 0.192 0.000 0.876 196 S HN 0.491 nan 8.310 nan 0.000 0.448 197 A N 0.659 123.405 122.820 -0.122 0.000 1.972 197 A HA 0.029 4.348 4.320 -0.001 0.000 0.219 197 A C 2.122 179.585 177.584 -0.203 0.000 1.169 197 A CA 1.374 53.308 52.037 -0.171 0.000 0.635 197 A CB -0.686 18.239 19.000 -0.125 0.000 0.810 197 A HN 0.529 nan 8.150 nan 0.000 0.446 198 L N -0.628 120.449 121.223 -0.242 0.000 2.093 198 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 198 L C 2.648 179.428 176.870 -0.150 0.000 1.085 198 L CA 1.643 56.347 54.840 -0.227 0.000 0.755 198 L CB -0.294 41.578 42.059 -0.312 0.000 0.904 198 L HN 0.361 nan 8.230 nan 0.000 0.435 199 V N -2.202 117.641 119.914 -0.117 0.000 2.548 199 V HA -0.150 3.969 4.120 -0.001 0.000 0.249 199 V C 2.173 178.205 176.094 -0.105 0.000 1.055 199 V CA 1.619 63.889 62.300 -0.051 0.000 1.065 199 V CB -0.011 31.845 31.823 0.056 0.000 0.681 199 V HN 0.181 nan 8.190 nan 0.000 0.462 200 V N 0.707 120.448 119.914 -0.289 0.000 2.343 200 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 200 V C 2.605 178.579 176.094 -0.200 0.000 1.051 200 V CA 2.696 64.705 62.300 -0.485 0.000 1.036 200 V CB -0.795 30.607 31.823 -0.701 0.000 0.654 200 V HN 0.721 nan 8.190 nan 0.000 0.451 201 K N 0.092 120.399 120.400 -0.156 0.000 2.009 201 K HA -0.233 4.087 4.320 -0.001 0.000 0.210 201 K C 2.132 178.704 176.600 -0.047 0.000 1.049 201 K CA 2.063 58.294 56.287 -0.095 0.000 0.929 201 K CB -0.201 32.241 32.500 -0.097 0.000 0.714 201 K HN 0.515 nan 8.250 nan 0.000 0.440 202 E N -0.095 120.083 120.200 -0.038 0.000 2.150 202 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 202 E C 2.093 178.714 176.600 0.034 0.000 0.985 202 E CA 1.015 57.413 56.400 -0.004 0.000 0.814 202 E CB 0.112 29.809 29.700 -0.005 0.000 0.752 202 E HN 0.272 nan 8.360 nan 0.000 0.466 203 S N 0.752 116.492 115.700 0.067 0.000 2.348 203 S HA -0.135 4.335 4.470 -0.001 0.000 0.221 203 S C 1.919 176.583 174.600 0.107 0.000 1.033 203 S CA 0.755 59.038 58.200 0.137 0.000 1.010 203 S CB -0.057 63.325 63.200 0.302 0.000 0.891 203 S HN 0.194 nan 8.310 nan 0.000 0.442 204 I N 1.606 122.223 120.570 0.079 0.000 2.286 204 I HA -0.089 4.080 4.170 -0.001 0.000 0.248 204 I C 2.520 178.652 176.117 0.026 0.000 1.115 204 I CA 1.249 62.572 61.300 0.038 0.000 1.392 204 I CB -1.472 36.532 38.000 0.006 0.000 1.065 204 I HN 0.246 nan 8.210 nan 0.000 0.418 205 E N 1.482 121.694 120.200 0.019 0.000 2.118 205 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 205 E C 1.891 178.506 176.600 0.025 0.000 0.992 205 E CA 1.622 58.030 56.400 0.014 0.000 0.804 205 E CB -0.373 29.330 29.700 0.005 0.000 0.741 205 E HN 0.517 nan 8.360 nan 0.000 0.458 206 N N -1.147 117.576 118.700 0.039 0.000 2.120 206 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 206 N C 1.713 177.255 175.510 0.053 0.000 1.024 206 N CA 1.433 54.510 53.050 0.045 0.000 0.852 206 N CB 0.080 38.601 38.487 0.057 0.000 1.003 206 N HN -0.007 nan 8.380 nan 0.000 0.424 207 V N 1.020 120.979 119.914 0.073 0.000 2.343 207 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 207 V C 2.235 178.362 176.094 0.055 0.000 1.051 207 V CA 1.549 63.905 62.300 0.093 0.000 1.036 207 V CB -0.486 31.413 31.823 0.126 0.000 0.654 207 V HN 0.279 nan 8.190 nan 0.000 0.451 208 R N 0.063 120.583 120.500 0.033 0.000 2.083 208 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 208 R C 2.296 178.608 176.300 0.021 0.000 1.137 208 R CA 1.890 58.002 56.100 0.020 0.000 0.951 208 R CB -0.336 29.970 30.300 0.010 0.000 0.851 208 R HN 0.526 nan 8.270 nan 0.000 0.434 209 N N 0.508 119.221 118.700 0.022 0.000 2.188 209 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 209 N C 1.453 176.974 175.510 0.018 0.000 1.018 209 N CA 1.256 54.316 53.050 0.018 0.000 0.858 209 N CB -0.038 38.458 38.487 0.016 0.000 0.989 209 N HN 0.169 nan 8.380 nan 0.000 0.426 210 K N 0.373 120.785 120.400 0.020 0.000 2.097 210 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 210 K C 1.839 178.449 176.600 0.017 0.000 1.050 210 K CA 0.497 56.792 56.287 0.013 0.000 0.938 210 K CB -0.189 32.318 32.500 0.012 0.000 0.718 210 K HN 0.025 nan 8.250 nan 0.000 0.442 211 L N 1.720 122.958 121.223 0.025 0.000 2.046 211 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 211 L C 2.098 178.981 176.870 0.023 0.000 1.077 211 L CA 1.818 56.672 54.840 0.024 0.000 0.747 211 L CB -0.414 41.659 42.059 0.023 0.000 0.896 211 L HN 0.192 nan 8.230 nan 0.000 0.432 212 E N -0.673 119.540 120.200 0.022 0.000 2.058 212 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 212 E C 2.178 178.799 176.600 0.034 0.000 0.997 212 E CA 1.791 58.205 56.400 0.023 0.000 0.801 212 E CB -0.153 29.558 29.700 0.019 0.000 0.746 212 E HN 0.506 nan 8.360 nan 0.000 0.450 213 I N 1.154 121.743 120.570 0.032 0.000 2.252 213 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 213 I C 2.349 178.512 176.117 0.076 0.000 1.102 213 I CA 1.143 62.469 61.300 0.043 0.000 1.385 213 I CB -0.248 37.761 38.000 0.015 0.000 1.064 213 I HN -0.012 nan 8.210 nan 0.000 0.414 214 K N 0.080 120.514 120.400 0.057 0.000 2.026 214 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 214 K C 2.065 178.733 176.600 0.114 0.000 1.048 214 K CA 1.978 58.317 56.287 0.086 0.000 0.929 214 K CB -0.501 32.027 32.500 0.046 0.000 0.713 214 K HN 0.327 nan 8.250 nan 0.000 0.439 215 T N 1.351 115.945 114.554 0.067 0.000 2.652 215 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 215 T C 1.907 176.640 174.700 0.055 0.000 1.039 215 T CA 1.428 63.555 62.100 0.046 0.000 1.153 215 T CB -0.212 68.671 68.868 0.025 0.000 0.863 215 T HN 0.360 nan 8.240 nan 0.000 0.428 216 Q N -0.399 119.443 119.800 0.070 0.000 2.077 216 Q HA -0.166 4.174 4.340 -0.001 0.000 0.206 216 Q C 2.140 178.195 176.000 0.092 0.000 0.989 216 Q CA 1.657 57.501 55.803 0.069 0.000 0.853 216 Q CB -0.268 28.515 28.738 0.076 0.000 0.907 216 Q HN 0.553 nan 8.270 nan 0.000 0.418 217 F N 1.497 121.444 119.950 -0.005 0.000 2.060 217 F HA -0.177 4.350 4.527 -0.001 0.000 0.295 217 F C 2.173 177.970 175.800 -0.004 0.000 1.120 217 F CA 1.531 59.529 58.000 -0.004 0.000 1.205 217 F CB -0.176 38.822 39.000 -0.005 0.000 0.986 217 F HN 0.049 nan 8.300 nan 0.000 0.470 218 E N 0.692 120.895 120.200 0.005 0.000 2.160 218 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 218 E C 2.167 178.687 176.600 -0.133 0.000 0.991 218 E CA 1.106 57.447 56.400 -0.097 0.000 0.810 218 E CB -0.376 29.340 29.700 0.027 0.000 0.742 218 E HN 0.488 nan 8.360 nan 0.000 0.466 219 K N 0.670 121.021 120.400 -0.082 0.000 1.985 219 K HA -0.143 4.177 4.320 -0.001 0.000 0.210 219 K C 2.110 178.650 176.600 -0.100 0.000 1.047 219 K CA 1.433 57.680 56.287 -0.067 0.000 0.932 219 K CB -0.004 32.477 32.500 -0.032 0.000 0.716 219 K HN 0.035 nan 8.250 nan 0.000 0.439 220 E N 0.163 120.288 120.200 -0.125 0.000 2.150 220 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 220 E C 1.889 178.372 176.600 -0.195 0.000 0.985 220 E CA 0.738 57.060 56.400 -0.130 0.000 0.814 220 E CB 0.236 29.878 29.700 -0.097 0.000 0.752 220 E HN 0.076 nan 8.360 nan 0.000 0.466 221 K N 0.590 120.787 120.400 -0.337 0.000 2.103 221 K HA -0.108 4.212 4.320 -0.001 0.000 0.204 221 K C 2.173 178.657 176.600 -0.192 0.000 1.052 221 K CA 0.454 56.531 56.287 -0.351 0.000 0.945 221 K CB -0.277 31.851 32.500 -0.619 0.000 0.722 221 K HN 0.126 nan 8.250 nan 0.000 0.443 222 L N 1.227 122.357 121.223 -0.155 0.000 1.989 222 L HA -0.140 4.200 4.340 -0.001 0.000 0.211 222 L C 2.194 179.024 176.870 -0.067 0.000 1.071 222 L CA 2.317 57.105 54.840 -0.087 0.000 0.749 222 L CB -1.040 40.981 42.059 -0.063 0.000 0.890 222 L HN 0.124 nan 8.230 nan 0.000 0.431 223 A N -0.977 121.803 122.820 -0.067 0.000 1.927 223 A HA -0.354 3.966 4.320 -0.001 0.000 0.220 223 A C 2.372 179.927 177.584 -0.048 0.000 1.185 223 A CA 2.313 54.321 52.037 -0.049 0.000 0.639 223 A CB -0.884 18.088 19.000 -0.047 0.000 0.820 223 A HN 0.735 nan 8.150 nan 0.000 0.451 224 Q N -0.981 118.781 119.800 -0.064 0.000 2.046 224 Q HA -0.201 4.138 4.340 -0.001 0.000 0.200 224 Q C 1.424 177.397 176.000 -0.045 0.000 0.975 224 Q CA 1.569 57.340 55.803 -0.054 0.000 0.836 224 Q CB -0.147 28.547 28.738 -0.073 0.000 0.896 224 Q HN 0.603 nan 8.270 nan 0.000 0.428 225 D N 0.030 120.398 120.400 -0.052 0.000 2.149 225 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 225 D C 1.912 178.196 176.300 -0.026 0.000 0.990 225 D CA 0.941 54.919 54.000 -0.037 0.000 0.839 225 D CB -0.061 40.715 40.800 -0.040 0.000 0.948 225 D HN 0.231 nan 8.370 nan 0.000 0.460 226 R N 0.076 120.560 120.500 -0.027 0.000 2.083 226 R HA -0.067 4.272 4.340 -0.001 0.000 0.237 226 R C 2.541 178.832 176.300 -0.016 0.000 1.137 226 R CA 0.836 56.925 56.100 -0.019 0.000 0.951 226 R CB -0.323 29.966 30.300 -0.019 0.000 0.851 226 R HN 0.257 nan 8.270 nan 0.000 0.434 227 I N 0.816 121.375 120.570 -0.018 0.000 2.252 227 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 227 I C 2.253 178.363 176.117 -0.012 0.000 1.102 227 I CA 1.286 62.577 61.300 -0.014 0.000 1.385 227 I CB -0.178 37.813 38.000 -0.015 0.000 1.064 227 I HN 0.133 nan 8.210 nan 0.000 0.414 228 K N 0.070 120.462 120.400 -0.014 0.000 2.063 228 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 228 K C 2.210 178.805 176.600 -0.008 0.000 1.048 228 K CA 1.349 57.630 56.287 -0.010 0.000 0.928 228 K CB -0.115 32.377 32.500 -0.012 0.000 0.713 228 K HN 0.212 nan 8.250 nan 0.000 0.442 229 M N 1.054 120.648 119.600 -0.009 0.000 2.132 229 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 229 M C 2.129 178.425 176.300 -0.006 0.000 1.065 229 M CA 1.452 56.748 55.300 -0.007 0.000 1.122 229 M CB -0.476 32.119 32.600 -0.008 0.000 1.365 229 M HN 0.018 nan 8.290 nan 0.000 0.411 230 K N 0.637 121.032 120.400 -0.007 0.000 2.009 230 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 230 K C 1.591 178.187 176.600 -0.006 0.000 1.049 230 K CA 1.378 57.660 56.287 -0.007 0.000 0.929 230 K CB -0.498 31.997 32.500 -0.008 0.000 0.714 230 K HN 0.325 nan 8.250 nan 0.000 0.440 231 N N 1.127 119.824 118.700 -0.005 0.000 2.094 231 N HA -0.188 4.551 4.740 -0.001 0.000 0.191 231 N C 1.801 177.310 175.510 -0.002 0.000 1.023 231 N CA 1.017 54.066 53.050 -0.003 0.000 0.857 231 N CB -0.327 38.159 38.487 -0.002 0.000 1.013 231 N HN 0.233 nan 8.380 nan 0.000 0.426 232 Q N 0.620 120.418 119.800 -0.002 0.000 2.061 232 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 232 Q C 2.163 178.162 176.000 -0.001 0.000 0.984 232 Q CA 0.898 56.700 55.803 -0.002 0.000 0.846 232 Q CB -0.678 28.059 28.738 -0.003 0.000 0.902 232 Q HN 0.358 nan 8.270 nan 0.000 0.421 233 L N 1.164 122.385 121.223 -0.003 0.000 2.027 233 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 233 L C 1.491 178.358 176.870 -0.006 0.000 1.074 233 L CA 2.025 56.863 54.840 -0.004 0.000 0.745 233 L CB -0.798 41.257 42.059 -0.005 0.000 0.898 233 L HN 0.036 nan 8.230 nan 0.000 0.433 234 D N 0.142 120.538 120.400 -0.007 0.000 2.123 234 D HA -0.171 4.469 4.640 -0.001 0.000 0.196 234 D C 2.187 178.481 176.300 -0.010 0.000 0.992 234 D CA 1.658 55.652 54.000 -0.011 0.000 0.833 234 D CB -0.230 40.564 40.800 -0.009 0.000 0.954 234 D HN 0.534 nan 8.370 nan 0.000 0.455 235 A N 0.734 123.553 122.820 -0.000 0.000 1.929 235 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 235 A C 1.974 179.567 177.584 0.014 0.000 1.176 235 A CA 1.106 53.149 52.037 0.010 0.000 0.628 235 A CB -0.356 18.654 19.000 0.015 0.000 0.816 235 A HN 0.102 nan 8.150 nan 0.000 0.444 236 N N 0.366 119.070 118.700 0.008 0.000 2.120 236 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 236 N C 1.621 177.137 175.510 0.010 0.000 1.024 236 N CA 1.446 54.503 53.050 0.013 0.000 0.852 236 N CB -0.443 38.047 38.487 0.006 0.000 1.003 236 N HN 0.565 nan 8.380 nan 0.000 0.424 237 I N 1.270 121.834 120.570 -0.010 0.000 2.179 237 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 237 I C 2.259 178.336 176.117 -0.067 0.000 1.088 237 I CA 1.034 62.316 61.300 -0.030 0.000 1.357 237 I CB -0.174 37.804 38.000 -0.035 0.000 1.051 237 I HN 0.118 nan 8.210 nan 0.000 0.409 238 Q N 0.284 120.033 119.800 -0.086 0.000 2.096 238 Q HA -0.256 4.084 4.340 -0.001 0.000 0.204 238 Q C 2.217 178.102 176.000 -0.191 0.000 0.982 238 Q CA 1.580 57.263 55.803 -0.201 0.000 0.850 238 Q CB -0.561 28.097 28.738 -0.133 0.000 0.901 238 Q HN 0.503 nan 8.270 nan 0.000 0.422 239 R N 0.192 120.725 120.500 0.055 0.000 2.081 239 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 239 R C 2.189 178.638 176.300 0.248 0.000 1.131 239 R CA 0.913 57.185 56.100 0.288 0.000 0.960 239 R CB -0.240 30.175 30.300 0.193 0.000 0.856 239 R HN 0.157 nan 8.270 nan 0.000 0.436 240 L N 1.646 122.925 121.223 0.094 0.000 2.093 240 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 240 L C 1.796 178.684 176.870 0.029 0.000 1.085 240 L CA 1.636 56.519 54.840 0.071 0.000 0.755 240 L CB -0.877 41.200 42.059 0.029 0.000 0.904 240 L HN 0.261 nan 8.230 nan 0.000 0.435 241 N N -0.845 117.819 118.700 -0.061 0.000 2.036 241 N HA -0.274 4.466 4.740 -0.001 0.000 0.195 241 N C 1.985 177.466 175.510 -0.048 0.000 1.037 241 N CA 2.063 55.042 53.050 -0.119 0.000 0.855 241 N CB -0.345 37.969 38.487 -0.287 0.000 1.033 241 N HN 0.516 nan 8.380 nan 0.000 0.423 242 Y N 0.776 121.040 120.300 -0.060 0.000 2.293 242 Y HA -0.096 4.453 4.550 -0.001 0.000 0.291 242 Y C 2.851 178.627 175.900 -0.206 0.000 1.137 242 Y CA 0.313 58.279 58.100 -0.222 0.000 1.202 242 Y CB -0.013 38.175 38.460 -0.453 0.000 0.990 242 Y HN 0.054 nan 8.280 nan 0.000 0.537 243 S N 0.430 116.210 115.700 0.134 0.000 2.359 243 S HA -0.212 4.257 4.470 -0.001 0.000 0.224 243 S C 1.939 176.573 174.600 0.057 0.000 1.035 243 S CA 1.333 59.613 58.200 0.134 0.000 1.018 243 S CB -0.578 62.719 63.200 0.163 0.000 0.876 243 S HN 0.290 nan 8.310 nan 0.000 0.448 244 L N 2.275 123.522 121.223 0.039 0.000 2.012 244 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 244 L C 1.565 178.438 176.870 0.005 0.000 1.073 244 L CA 1.994 56.844 54.840 0.016 0.000 0.748 244 L CB -0.914 41.148 42.059 0.006 0.000 0.891 244 L HN 0.138 nan 8.230 nan 0.000 0.431 245 D N -0.500 119.903 120.400 0.005 0.000 2.117 245 D HA -0.187 4.452 4.640 -0.001 0.000 0.197 245 D C 2.293 178.575 176.300 -0.030 0.000 0.987 245 D CA 1.866 55.861 54.000 -0.009 0.000 0.829 245 D CB -0.206 40.596 40.800 0.004 0.000 0.961 245 D HN 0.436 nan 8.370 nan 0.000 0.460 246 I N 0.879 121.421 120.570 -0.046 0.000 2.353 246 I HA -0.187 3.982 4.170 -0.001 0.000 0.248 246 I C 2.427 178.535 176.117 -0.015 0.000 1.119 246 I CA 0.783 62.056 61.300 -0.045 0.000 1.417 246 I CB -0.203 37.763 38.000 -0.058 0.000 1.078 246 I HN -0.078 nan 8.210 nan 0.000 0.421 247 A N 1.143 123.962 122.820 -0.001 0.000 1.883 247 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 247 A C 2.120 179.698 177.584 -0.010 0.000 1.186 247 A CA 2.112 54.148 52.037 -0.002 0.000 0.624 247 A CB -0.697 18.305 19.000 0.003 0.000 0.822 247 A HN 0.406 nan 8.150 nan 0.000 0.444 248 N N 0.224 118.917 118.700 -0.011 0.000 2.106 248 N HA -0.091 4.649 4.740 -0.001 0.000 0.188 248 N C 1.951 177.452 175.510 -0.015 0.000 1.029 248 N CA 1.623 54.665 53.050 -0.013 0.000 0.848 248 N CB -0.671 37.810 38.487 -0.011 0.000 1.007 248 N HN 0.447 nan 8.380 nan 0.000 0.423 249 A N 0.716 123.524 122.820 -0.019 0.000 1.940 249 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 249 A C 2.023 179.596 177.584 -0.017 0.000 1.176 249 A CA 1.949 53.974 52.037 -0.021 0.000 0.631 249 A CB -0.567 18.416 19.000 -0.029 0.000 0.814 249 A HN 0.330 nan 8.150 nan 0.000 0.446 250 A N -1.788 121.023 122.820 -0.016 0.000 2.307 250 A HA 0.442 4.762 4.320 -0.001 0.000 0.218 250 A C 1.630 179.204 177.584 -0.016 0.000 1.228 250 A CA 1.018 53.047 52.037 -0.014 0.000 0.857 250 A CB -0.986 18.008 19.000 -0.010 0.000 0.897 250 A HN 1.899 nan 8.150 nan 0.000 0.495 251 G N -0.111 108.680 108.800 -0.016 0.000 2.221 251 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.265 251 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.265 251 G C -0.064 174.821 174.900 -0.024 0.000 1.041 251 G CA 0.303 45.392 45.100 -0.018 0.000 0.807 251 G HN 0.358 nan 8.290 nan 0.000 0.502 252 I N 0.570 121.124 120.570 -0.027 0.000 2.282 252 I HA 0.249 4.419 4.170 -0.001 0.000 0.290 252 I C 1.132 177.226 176.117 -0.038 0.000 1.090 252 I CA -0.530 60.745 61.300 -0.040 0.000 1.231 252 I CB 0.959 38.933 38.000 -0.044 0.000 1.434 252 I HN -0.000 nan 8.210 nan 0.000 0.487 253 K N 4.244 124.620 120.400 -0.040 0.000 2.121 253 K HA 0.137 4.456 4.320 -0.001 0.000 0.203 253 K C 0.626 177.203 176.600 -0.039 0.000 1.041 253 K CA 0.685 56.954 56.287 -0.030 0.000 0.969 253 K CB 0.281 32.768 32.500 -0.021 0.000 0.799 253 K HN 0.369 nan 8.250 nan 0.000 0.456 254 K N 1.696 122.060 120.400 -0.060 0.000 2.098 254 K HA 0.254 4.574 4.320 -0.001 0.000 0.261 254 K C -2.550 173.955 176.600 -0.158 0.000 0.987 254 K CA -2.115 54.124 56.287 -0.080 0.000 0.916 254 K CB 0.605 33.066 32.500 -0.065 0.000 1.039 254 K HN -0.162 nan 8.250 nan 0.000 0.455 255 P HA -0.108 nan 4.420 nan 0.000 0.264 255 P C -0.516 176.475 177.300 -0.516 0.000 1.183 255 P CA -0.135 62.839 63.100 -0.210 0.000 0.763 255 P CB 0.439 32.098 31.700 -0.067 0.000 0.807 256 V N 5.627 125.335 119.914 -0.344 0.000 2.655 256 V HA 0.110 4.230 4.120 -0.001 0.000 0.300 256 V C -0.600 175.260 176.094 -0.391 0.000 1.044 256 V CA 0.491 62.576 62.300 -0.358 0.000 1.095 256 V CB -0.778 30.961 31.823 -0.140 0.000 0.952 256 V HN 0.400 nan 8.190 nan 0.000 0.485 267 P HA 0.012 nan 4.420 nan 0.000 0.222 267 P C 0.187 177.412 177.300 -0.125 0.000 1.153 267 P CA 0.845 63.912 63.100 -0.055 0.000 0.798 267 P CB 0.523 32.194 31.700 -0.049 0.000 0.796 268 D N -0.797 119.489 120.400 -0.190 0.000 2.414 268 D HA 0.064 4.704 4.640 -0.001 0.000 0.237 268 D C 0.144 176.007 176.300 -0.728 0.000 0.975 268 D CA 0.809 54.505 54.000 -0.508 0.000 0.917 268 D CB -0.014 40.423 40.800 -0.605 0.000 1.061 268 D HN 0.227 nan 8.370 nan 0.000 0.480 269 F N 1.169 121.134 119.950 0.025 0.000 2.434 269 F HA 0.248 4.775 4.527 -0.001 0.000 0.367 269 F C 0.366 176.181 175.800 0.025 0.000 1.093 269 F CA -0.798 57.225 58.000 0.038 0.000 1.085 269 F CB 1.685 40.717 39.000 0.053 0.000 1.322 269 F HN -0.331 nan 8.300 nan 0.000 0.452 270 S N 3.289 119.069 115.700 0.133 0.000 2.537 270 S HA 0.256 4.725 4.470 -0.001 0.000 0.286 270 S C 0.926 175.579 174.600 0.089 0.000 1.299 270 S CA -0.221 58.028 58.200 0.081 0.000 1.067 270 S CB 0.153 63.380 63.200 0.046 0.000 0.864 270 S HN 0.657 nan 8.310 nan 0.000 0.494 271 I N 2.107 122.714 120.570 0.062 0.000 4.240 271 I HA 0.240 4.410 4.170 -0.001 0.000 0.331 271 I C 1.429 177.553 176.117 0.012 0.000 1.381 271 I CA -0.275 61.050 61.300 0.042 0.000 1.136 271 I CB 0.095 38.117 38.000 0.038 0.000 1.137 271 I HN 0.477 nan 8.210 nan 0.000 0.411 272 S N 2.190 117.896 115.700 0.009 0.000 2.387 272 S HA -0.193 4.276 4.470 -0.001 0.000 0.230 272 S C 1.854 176.441 174.600 -0.022 0.000 1.035 272 S CA 1.932 60.127 58.200 -0.009 0.000 1.014 272 S CB -0.527 62.675 63.200 0.004 0.000 0.836 272 S HN 0.585 nan 8.310 nan 0.000 0.466 273 L N 1.663 122.883 121.223 -0.004 0.000 2.275 273 L HA 0.229 4.569 4.340 -0.001 0.000 0.215 273 L C 0.926 177.783 176.870 -0.021 0.000 1.119 273 L CA 1.296 56.133 54.840 -0.005 0.000 0.790 273 L CB -1.301 40.764 42.059 0.010 0.000 0.919 273 L HN 0.456 nan 8.230 nan 0.000 0.443 274 G N -2.340 106.446 108.800 -0.025 0.000 2.716 274 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.686 274 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.686 274 G C 0.614 175.505 174.900 -0.015 0.000 1.337 274 G CA -0.177 44.904 45.100 -0.032 0.000 0.829 274 G HN 0.727 nan 8.290 nan 0.000 0.599 275 A N 0.273 123.084 122.820 -0.014 0.000 1.940 275 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 275 A C 2.068 179.649 177.584 -0.005 0.000 1.176 275 A CA 2.702 54.735 52.037 -0.007 0.000 0.631 275 A CB -0.427 18.567 19.000 -0.009 0.000 0.814 275 A HN 0.811 nan 8.150 nan 0.000 0.446 276 D N -0.489 119.907 120.400 -0.007 0.000 2.097 276 D HA -0.041 4.599 4.640 -0.001 0.000 0.195 276 D C 2.146 178.447 176.300 0.002 0.000 0.989 276 D CA 1.572 55.570 54.000 -0.002 0.000 0.827 276 D CB -0.682 40.117 40.800 -0.001 0.000 0.966 276 D HN 0.396 nan 8.370 nan 0.000 0.456 277 G N 0.612 109.414 108.800 0.002 0.000 2.414 277 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 277 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 277 G C 1.775 176.680 174.900 0.007 0.000 1.188 277 G CA 0.420 45.524 45.100 0.007 0.000 0.783 277 G HN 0.258 nan 8.290 nan 0.000 0.537 278 I N 0.679 121.253 120.570 0.007 0.000 2.185 278 I HA -0.247 3.923 4.170 -0.001 0.000 0.246 278 I C 2.659 178.780 176.117 0.006 0.000 1.088 278 I CA 1.742 63.048 61.300 0.011 0.000 1.347 278 I CB -0.201 37.808 38.000 0.015 0.000 1.041 278 I HN 0.320 nan 8.210 nan 0.000 0.415 279 E N 0.803 121.005 120.200 0.003 0.000 2.077 279 E HA -0.294 4.055 4.350 -0.001 0.000 0.193 279 E C 2.267 178.867 176.600 -0.001 0.000 0.989 279 E CA 1.362 57.762 56.400 -0.001 0.000 0.800 279 E CB 0.043 29.742 29.700 -0.002 0.000 0.746 279 E HN 0.201 nan 8.360 nan 0.000 0.452 280 R N 0.840 121.341 120.500 0.001 0.000 2.093 280 R HA -0.019 4.321 4.340 -0.001 0.000 0.224 280 R C 2.169 178.470 176.300 0.002 0.000 1.101 280 R CA 1.446 57.547 56.100 0.001 0.000 0.979 280 R CB -0.120 30.182 30.300 0.003 0.000 0.877 280 R HN -0.006 nan 8.270 nan 0.000 0.441 281 K N 0.018 120.421 120.400 0.004 0.000 2.020 281 K HA -0.203 4.117 4.320 -0.001 0.000 0.212 281 K C 1.899 178.500 176.600 0.001 0.000 1.050 281 K CA 1.832 58.121 56.287 0.005 0.000 0.929 281 K CB -0.327 32.179 32.500 0.009 0.000 0.714 281 K HN 0.176 nan 8.250 nan 0.000 0.443 282 L N 1.878 123.100 121.223 -0.001 0.000 2.012 282 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 282 L C 2.009 178.873 176.870 -0.010 0.000 1.073 282 L CA 2.045 56.881 54.840 -0.007 0.000 0.748 282 L CB -0.372 41.681 42.059 -0.011 0.000 0.891 282 L HN 0.318 nan 8.230 nan 0.000 0.431 283 E N -0.928 119.267 120.200 -0.008 0.000 2.208 283 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 283 E C 2.132 178.728 176.600 -0.007 0.000 0.988 283 E CA 1.012 57.407 56.400 -0.008 0.000 0.828 283 E CB -0.367 29.328 29.700 -0.007 0.000 0.763 283 E HN 0.428 nan 8.360 nan 0.000 0.478 284 I N 2.286 122.853 120.570 -0.004 0.000 2.179 284 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 284 I C 2.341 178.455 176.117 -0.005 0.000 1.088 284 I CA 1.426 62.724 61.300 -0.003 0.000 1.357 284 I CB -1.106 36.893 38.000 -0.001 0.000 1.051 284 I HN 0.179 nan 8.210 nan 0.000 0.409 285 E N 1.058 121.255 120.200 -0.005 0.000 2.077 285 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 285 E C 2.157 178.752 176.600 -0.009 0.000 0.989 285 E CA 1.015 57.411 56.400 -0.006 0.000 0.800 285 E CB -0.217 29.479 29.700 -0.006 0.000 0.746 285 E HN 0.475 nan 8.360 nan 0.000 0.452 286 K N 0.431 120.824 120.400 -0.012 0.000 2.147 286 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 286 K C 1.914 178.507 176.600 -0.011 0.000 1.049 286 K CA 1.040 57.318 56.287 -0.014 0.000 0.936 286 K CB 0.001 32.491 32.500 -0.017 0.000 0.722 286 K HN 0.034 nan 8.250 nan 0.000 0.446 287 A N 0.616 123.431 122.820 -0.009 0.000 2.169 287 A HA 0.064 4.383 4.320 -0.001 0.000 0.212 287 A C 0.552 178.132 177.584 -0.007 0.000 1.153 287 A CA -0.025 52.008 52.037 -0.007 0.000 0.756 287 A CB 0.173 19.169 19.000 -0.006 0.000 0.813 287 A HN 0.010 nan 8.150 nan 0.000 0.471 288 V N 0.961 120.871 119.914 -0.007 0.000 2.540 288 V HA 0.024 4.144 4.120 -0.001 0.000 0.297 288 V C 1.453 177.543 176.094 -0.006 0.000 1.024 288 V CA 1.151 63.448 62.300 -0.006 0.000 1.105 288 V CB 0.721 32.541 31.823 -0.005 0.000 0.938 288 V HN 0.497 nan 8.190 nan 0.000 0.482 289 T N 2.226 116.777 114.554 -0.005 0.000 3.046 289 T HA 0.043 4.393 4.350 -0.001 0.000 0.242 289 T C 0.428 175.125 174.700 -0.005 0.000 1.018 289 T CA 0.566 62.663 62.100 -0.005 0.000 1.131 289 T CB 0.089 68.954 68.868 -0.005 0.000 0.904 289 T HN 0.806 nan 8.240 nan 0.000 0.459 290 D N 1.679 122.076 120.400 -0.005 0.000 2.469 290 D HA 0.241 4.881 4.640 -0.001 0.000 0.251 290 D C 1.302 177.600 176.300 -0.004 0.000 1.173 290 D CA -0.551 53.446 54.000 -0.004 0.000 0.882 290 D CB 1.399 42.197 40.800 -0.004 0.000 1.129 290 D HN 0.062 nan 8.370 nan 0.000 0.549 291 V N 2.464 122.375 119.914 -0.005 0.000 2.867 291 V HA -0.046 4.073 4.120 -0.001 0.000 0.260 291 V C 1.883 177.975 176.094 -0.003 0.000 1.099 291 V CA 1.697 63.994 62.300 -0.005 0.000 1.122 291 V CB -0.984 30.835 31.823 -0.006 0.000 0.708 291 V HN 0.492 nan 8.190 nan 0.000 0.490 292 A N 1.511 124.329 122.820 -0.003 0.000 2.066 292 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 292 A C 2.227 179.810 177.584 -0.002 0.000 1.157 292 A CA 1.266 53.302 52.037 -0.001 0.000 0.670 292 A CB -0.486 18.515 19.000 0.001 0.000 0.804 292 A HN 0.858 nan 8.150 nan 0.000 0.453 293 E N -0.058 120.140 120.200 -0.003 0.000 2.110 293 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 293 E C 1.482 178.080 176.600 -0.005 0.000 0.988 293 E CA 1.244 57.641 56.400 -0.004 0.000 0.804 293 E CB -0.336 29.361 29.700 -0.004 0.000 0.745 293 E HN 0.531 nan 8.360 nan 0.000 0.458 294 L N 0.417 121.638 121.223 -0.003 0.000 2.607 294 L HA 0.196 4.535 4.340 -0.001 0.000 0.228 294 L C 0.533 177.402 176.870 -0.002 0.000 1.123 294 L CA -0.214 54.624 54.840 -0.003 0.000 0.890 294 L CB 0.209 42.267 42.059 -0.002 0.000 1.103 294 L HN 0.131 nan 8.230 nan 0.000 0.468 295 N N -0.139 118.560 118.700 -0.002 0.000 2.573 295 N HA 0.169 4.908 4.740 -0.001 0.000 0.262 295 N C 0.820 176.331 175.510 0.001 0.000 1.029 295 N CA 0.050 53.100 53.050 -0.000 0.000 0.882 295 N CB 1.980 40.467 38.487 -0.000 0.000 1.204 295 N HN 0.043 nan 8.380 nan 0.000 0.519 296 G N 2.152 110.952 108.800 0.000 0.000 2.446 296 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 296 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 296 G C 1.138 176.043 174.900 0.009 0.000 1.168 296 G CA 0.509 45.609 45.100 0.001 0.000 0.771 296 G HN 0.550 nan 8.290 nan 0.000 0.551 297 E N 0.509 120.716 120.200 0.011 0.000 2.065 297 E HA -0.132 4.217 4.350 -0.001 0.000 0.201 297 E C 2.628 179.240 176.600 0.021 0.000 1.016 297 E CA 0.844 57.254 56.400 0.017 0.000 0.818 297 E CB -0.599 29.109 29.700 0.013 0.000 0.749 297 E HN 0.432 nan 8.360 nan 0.000 0.453 298 L N 0.106 121.337 121.223 0.013 0.000 2.079 298 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 298 L C 2.668 179.551 176.870 0.022 0.000 1.081 298 L CA 1.267 56.114 54.840 0.012 0.000 0.752 298 L CB -0.185 41.877 42.059 0.004 0.000 0.896 298 L HN 0.128 nan 8.230 nan 0.000 0.433 299 R N -0.618 119.895 120.500 0.021 0.000 2.092 299 R HA -0.116 4.224 4.340 -0.001 0.000 0.231 299 R C 1.979 178.315 176.300 0.061 0.000 1.119 299 R CA 1.193 57.309 56.100 0.026 0.000 0.970 299 R CB -0.347 29.955 30.300 0.004 0.000 0.864 299 R HN 0.432 nan 8.270 nan 0.000 0.440 300 N N 1.009 119.750 118.700 0.067 0.000 2.135 300 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 300 N C 1.821 177.418 175.510 0.144 0.000 1.027 300 N CA 1.129 54.255 53.050 0.127 0.000 0.849 300 N CB -0.192 38.350 38.487 0.092 0.000 1.002 300 N HN 0.143 nan 8.380 nan 0.000 0.425 301 R N 1.537 122.082 120.500 0.076 0.000 2.096 301 R HA -0.031 4.309 4.340 -0.001 0.000 0.235 301 R C 2.056 178.381 176.300 0.042 0.000 1.127 301 R CA 1.327 57.454 56.100 0.044 0.000 0.968 301 R CB -0.296 30.014 30.300 0.016 0.000 0.861 301 R HN 0.258 nan 8.270 nan 0.000 0.440 302 Q N -0.850 118.984 119.800 0.056 0.000 2.061 302 Q HA -0.252 4.088 4.340 -0.001 0.000 0.204 302 Q C 1.809 177.871 176.000 0.103 0.000 0.984 302 Q CA 2.065 57.905 55.803 0.061 0.000 0.846 302 Q CB -0.384 28.392 28.738 0.063 0.000 0.902 302 Q HN 0.448 nan 8.270 nan 0.000 0.421 303 Y N 1.211 121.509 120.300 -0.002 0.000 2.081 303 Y HA -0.289 4.260 4.550 -0.001 0.000 0.280 303 Y C 2.066 177.968 175.900 0.004 0.000 1.163 303 Y CA 1.532 59.632 58.100 0.001 0.000 1.135 303 Y CB -0.720 37.741 38.460 0.002 0.000 0.970 303 Y HN 0.142 nan 8.280 nan 0.000 0.498 304 L N -0.442 120.717 121.223 -0.106 0.000 2.012 304 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 304 L C 2.391 179.187 176.870 -0.123 0.000 1.073 304 L CA 1.872 56.602 54.840 -0.182 0.000 0.748 304 L CB -1.056 40.966 42.059 -0.063 0.000 0.891 304 L HN 0.148 nan 8.230 nan 0.000 0.431 305 V N -0.410 119.471 119.914 -0.055 0.000 2.343 305 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 305 V C 2.488 178.557 176.094 -0.041 0.000 1.051 305 V CA 2.070 64.349 62.300 -0.036 0.000 1.036 305 V CB -0.680 31.132 31.823 -0.018 0.000 0.654 305 V HN 0.507 nan 8.190 nan 0.000 0.451 306 E N -0.554 119.623 120.200 -0.037 0.000 2.077 306 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 306 E C 2.432 178.994 176.600 -0.063 0.000 0.989 306 E CA 1.218 57.605 56.400 -0.023 0.000 0.800 306 E CB -0.163 29.558 29.700 0.034 0.000 0.746 306 E HN 0.501 nan 8.360 nan 0.000 0.452 307 Q N 0.264 119.971 119.800 -0.155 0.000 2.079 307 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 307 Q C 2.352 178.288 176.000 -0.107 0.000 0.974 307 Q CA 1.066 56.758 55.803 -0.184 0.000 0.840 307 Q CB -0.239 28.280 28.738 -0.365 0.000 0.898 307 Q HN 0.359 nan 8.270 nan 0.000 0.430 308 L N 0.089 121.258 121.223 -0.090 0.000 2.093 308 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 308 L C 2.296 179.149 176.870 -0.028 0.000 1.085 308 L CA 1.201 56.013 54.840 -0.047 0.000 0.755 308 L CB -0.506 41.535 42.059 -0.030 0.000 0.904 308 L HN 0.197 nan 8.230 nan 0.000 0.435 309 T N -0.671 113.866 114.554 -0.028 0.000 2.746 309 T HA -0.251 4.099 4.350 -0.001 0.000 0.267 309 T C 1.906 176.597 174.700 -0.014 0.000 1.039 309 T CA 1.502 63.593 62.100 -0.015 0.000 1.142 309 T CB -0.086 68.775 68.868 -0.011 0.000 0.866 309 T HN 0.200 nan 8.240 nan 0.000 0.444 310 K N 1.330 121.718 120.400 -0.020 0.000 2.147 310 K HA 0.110 4.430 4.320 -0.001 0.000 0.205 310 K C 0.885 177.475 176.600 -0.016 0.000 1.049 310 K CA 0.600 56.878 56.287 -0.016 0.000 0.936 310 K CB -0.210 32.277 32.500 -0.021 0.000 0.722 310 K HN 0.321 nan 8.250 nan 0.000 0.446 311 A N 1.105 123.913 122.820 -0.020 0.000 2.462 311 A HA 0.183 4.503 4.320 -0.001 0.000 0.243 311 A C -0.873 176.703 177.584 -0.012 0.000 1.076 311 A CA -0.061 51.965 52.037 -0.017 0.000 0.773 311 A CB 0.031 19.020 19.000 -0.018 0.000 1.010 311 A HN 0.557 nan 8.150 nan 0.000 0.493 312 N N 0.258 118.950 118.700 -0.014 0.000 2.265 312 N HA 0.635 5.374 4.740 -0.001 0.000 0.300 312 N C -1.436 174.061 175.510 -0.021 0.000 1.148 312 N CA -0.754 52.286 53.050 -0.015 0.000 0.772 312 N CB 1.762 40.239 38.487 -0.017 0.000 1.434 312 N HN 0.408 nan 8.380 nan 0.000 0.481 313 I N 1.871 122.428 120.570 -0.023 0.000 2.465 313 I HA 0.346 4.515 4.170 -0.001 0.000 0.291 313 I C -0.591 175.505 176.117 -0.035 0.000 1.014 313 I CA -0.770 60.509 61.300 -0.036 0.000 1.093 313 I CB 1.051 39.036 38.000 -0.025 0.000 1.267 313 I HN 0.697 nan 8.210 nan 0.000 0.431 314 N N 3.477 122.150 118.700 -0.045 0.000 2.469 314 N HA 0.341 5.081 4.740 -0.001 0.000 0.286 314 N C -1.195 174.286 175.510 -0.049 0.000 1.275 314 N CA -0.688 52.338 53.050 -0.040 0.000 0.790 314 N CB 1.839 40.303 38.487 -0.038 0.000 1.446 314 N HN 0.213 nan 8.380 nan 0.000 0.501 315 D N 0.973 121.347 120.400 -0.044 0.000 2.357 315 D HA 0.139 4.779 4.640 -0.001 0.000 0.265 315 D C -0.148 176.119 176.300 -0.055 0.000 1.334 315 D CA 0.103 54.074 54.000 -0.049 0.000 0.984 315 D CB 0.397 41.169 40.800 -0.047 0.000 1.077 315 D HN 0.220 nan 8.370 nan 0.000 0.514 316 V N 3.451 123.331 119.914 -0.057 0.000 2.530 316 V HA 0.125 4.245 4.120 -0.001 0.000 0.282 316 V C 0.747 176.830 176.094 -0.018 0.000 1.048 316 V CA -0.634 61.635 62.300 -0.052 0.000 0.997 316 V CB 1.209 32.978 31.823 -0.089 0.000 0.987 316 V HN 0.378 nan 8.190 nan 0.000 0.477 317 N N 3.716 122.399 118.700 -0.028 0.000 2.443 317 N HA 0.697 5.436 4.740 -0.001 0.000 0.295 317 N C -0.856 174.670 175.510 0.026 0.000 1.076 317 N CA -0.373 52.636 53.050 -0.069 0.000 0.919 317 N CB 1.656 40.091 38.487 -0.086 0.000 1.176 317 N HN 0.577 nan 8.380 nan 0.000 0.487 318 F N -1.574 118.266 119.950 -0.182 0.000 2.817 318 F HA 0.554 5.081 4.527 -0.001 0.000 0.317 318 F C -1.321 174.373 175.800 -0.177 0.000 1.168 318 F CA -0.883 57.001 58.000 -0.194 0.000 0.911 318 F CB 1.014 39.822 39.000 -0.320 0.000 1.337 318 F HN 0.116 nan 8.300 nan 0.000 0.464 319 T N 2.028 116.617 114.554 0.057 0.000 2.840 319 T HA 0.396 4.746 4.350 -0.001 0.000 0.287 319 T C -2.489 172.213 174.700 0.002 0.000 0.991 319 T CA -1.257 60.692 62.100 -0.253 0.000 0.964 319 T CB 1.919 70.478 68.868 -0.515 0.000 0.954 319 T HN 0.507 nan 8.240 nan 0.000 0.438 320 P HA 0.181 nan 4.420 nan 0.000 0.256 320 P C -0.445 176.942 177.300 0.144 0.000 1.335 320 P CA 0.049 63.316 63.100 0.278 0.000 0.808 320 P CB -0.538 31.326 31.700 0.272 0.000 1.305 321 F N -2.386 117.491 119.950 -0.122 0.000 2.779 321 F HA 0.815 5.341 4.527 -0.001 0.000 0.316 321 F C -1.304 174.401 175.800 -0.160 0.000 1.164 321 F CA -1.958 55.968 58.000 -0.124 0.000 0.924 321 F CB 0.995 39.697 39.000 -0.497 0.000 1.348 321 F HN -0.437 nan 8.300 nan 0.000 0.467 322 K N 0.871 121.354 120.400 0.138 0.000 2.397 322 K HA 0.448 4.768 4.320 -0.001 0.000 0.253 322 K C -2.182 174.558 176.600 0.233 0.000 0.932 322 K CA -0.528 55.783 56.287 0.040 0.000 0.795 322 K CB 1.031 33.521 32.500 -0.018 0.000 1.159 322 K HN 0.743 nan 8.250 nan 0.000 0.424 323 Y N 3.790 124.241 120.300 0.252 0.000 2.496 323 Y HA -0.004 4.546 4.550 -0.001 0.000 0.334 323 Y C 1.395 177.358 175.900 0.105 0.000 1.080 323 Y CA -0.184 58.044 58.100 0.213 0.000 1.355 323 Y CB 1.237 39.813 38.460 0.194 0.000 1.193 323 Y HN 0.613 nan 8.280 nan 0.000 0.523 324 Q N 2.287 122.257 119.800 0.282 0.000 2.250 324 Q HA 0.044 4.384 4.340 -0.001 0.000 0.200 324 Q C -0.612 175.470 176.000 0.137 0.000 0.941 324 Q CA 0.634 56.534 55.803 0.162 0.000 0.872 324 Q CB 0.502 29.332 28.738 0.154 0.000 0.965 324 Q HN 0.510 nan 8.270 nan 0.000 0.480 325 L N 0.916 122.231 121.223 0.153 0.000 2.482 325 L HA 0.281 4.620 4.340 -0.001 0.000 0.269 325 L C -0.602 176.210 176.870 -0.096 0.000 0.967 325 L CA -0.492 54.371 54.840 0.039 0.000 0.851 325 L CB 1.687 43.772 42.059 0.043 0.000 1.242 325 L HN -0.026 nan 8.230 nan 0.000 0.404 326 S N 4.855 120.336 115.700 -0.365 0.000 2.593 326 S HA 0.549 5.019 4.470 -0.001 0.000 0.269 326 S C -2.484 171.892 174.600 -0.373 0.000 1.334 326 S CA -0.995 56.679 58.200 -0.877 0.000 1.015 326 S CB 0.065 62.793 63.200 -0.787 0.000 0.912 326 S HN 0.630 nan 8.310 nan 0.000 0.541 327 P HA 0.058 nan 4.420 nan 0.000 0.258 327 P C 0.158 177.436 177.300 -0.038 0.000 1.187 327 P CA 0.100 63.164 63.100 -0.059 0.000 0.767 327 P CB -0.009 31.704 31.700 0.020 0.000 0.770 328 S N 3.752 119.449 115.700 -0.005 0.000 2.585 328 S HA 0.258 4.728 4.470 -0.001 0.000 0.273 328 S C 0.076 174.692 174.600 0.026 0.000 1.339 328 S CA -0.844 57.357 58.200 0.003 0.000 1.028 328 S CB 0.564 63.770 63.200 0.010 0.000 0.906 328 S HN 0.435 nan 8.310 nan 0.000 0.528 329 L N 3.532 124.770 121.223 0.025 0.000 2.259 329 L HA 0.481 4.821 4.340 -0.001 0.000 0.288 329 L C -1.960 174.937 176.870 0.046 0.000 1.051 329 L CA -1.553 53.312 54.840 0.042 0.000 0.824 329 L CB 0.478 42.559 42.059 0.036 0.000 1.206 329 L HN 0.648 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 63.136 63.100 0.061 0.000 0.800 330 P CB 0.000 31.740 31.700 0.067 0.000 0.726