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_G 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 0.000 176.512 176.519 -0.011 0.000 1.175 65 W CA 0.000 57.347 57.345 0.003 0.000 1.226 65 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 66 T N 2.161 116.651 114.554 -0.105 0.000 2.881 66 T HA 0.431 4.781 4.350 0.000 0.000 0.291 66 T C -0.570 174.131 174.700 0.002 0.000 0.990 66 T CA -0.405 61.618 62.100 -0.127 0.000 0.976 66 T CB 1.886 70.607 68.868 -0.245 0.000 0.970 66 T HN 0.121 nan 8.240 nan 0.000 0.438 67 S N 2.326 118.071 115.700 0.075 0.000 2.541 67 S HA 0.830 5.300 4.470 0.000 0.000 0.283 67 S C -0.328 174.340 174.600 0.114 0.000 1.196 67 S CA -0.504 57.761 58.200 0.109 0.000 1.062 67 S CB 0.556 63.854 63.200 0.162 0.000 1.009 67 S HN 0.940 nan 8.310 nan 0.000 0.502 68 A N 2.703 125.574 122.820 0.084 0.000 2.454 68 A HA 0.936 5.257 4.320 0.000 0.000 0.302 68 A C -0.734 176.893 177.584 0.071 0.000 1.079 68 A CA -0.532 51.556 52.037 0.085 0.000 0.731 68 A CB 1.595 20.628 19.000 0.055 0.000 1.299 68 A HN 1.458 nan 8.150 nan 0.000 0.413 69 A N 0.648 123.523 122.820 0.091 0.000 2.422 69 A HA 0.684 5.005 4.320 0.000 0.000 0.302 69 A C -1.210 176.450 177.584 0.127 0.000 1.041 69 A CA -0.428 51.666 52.037 0.094 0.000 0.708 69 A CB 1.421 20.508 19.000 0.145 0.000 1.257 69 A HN 1.302 nan 8.150 nan 0.000 0.414 70 V N 2.135 122.143 119.914 0.157 0.000 2.417 70 V HA 0.651 4.771 4.120 0.000 0.000 0.291 70 V C -0.390 175.851 176.094 0.244 0.000 1.024 70 V CA -0.538 61.869 62.300 0.178 0.000 0.861 70 V CB 1.364 33.275 31.823 0.147 0.000 0.985 70 V HN 0.762 nan 8.190 nan 0.000 0.436 71 V N 4.036 124.086 119.914 0.226 0.000 2.789 71 V HA 0.751 4.871 4.120 0.000 0.000 0.311 71 V C -0.321 175.956 176.094 0.305 0.000 1.073 71 V CA 0.047 62.459 62.300 0.187 0.000 0.921 71 V CB 2.787 34.544 31.823 -0.110 0.000 1.009 71 V HN 0.981 nan 8.190 nan 0.000 0.426 72 T N 6.802 121.483 114.554 0.210 0.000 2.903 72 T HA 0.563 4.913 4.350 0.000 0.000 0.299 72 T C -2.998 171.484 174.700 -0.362 0.000 1.093 72 T CA -1.339 60.707 62.100 -0.089 0.000 1.002 72 T CB 2.375 71.268 68.868 0.041 0.000 1.127 72 T HN 0.538 nan 8.240 nan 0.000 0.488 73 P HA 0.158 nan 4.420 nan 0.000 0.265 73 P C -2.657 174.500 177.300 -0.239 0.000 1.187 73 P CA -1.036 61.710 63.100 -0.590 0.000 0.766 73 P CB -0.526 30.854 31.700 -0.535 0.000 0.820 74 P HA 0.168 nan 4.420 nan 0.000 0.272 74 P C -0.161 176.989 177.300 -0.249 0.000 1.230 74 P CA 0.215 63.218 63.100 -0.162 0.000 0.788 74 P CB 0.795 32.425 31.700 -0.116 0.000 0.949 75 E N 1.800 121.906 120.200 -0.157 0.000 2.227 75 E HA 0.217 4.567 4.350 0.000 0.000 0.268 75 E C -1.590 174.938 176.600 -0.120 0.000 0.990 75 E CA -1.902 54.408 56.400 -0.150 0.000 0.856 75 E CB 0.444 30.084 29.700 -0.100 0.000 1.159 75 E HN 0.280 nan 8.360 nan 0.000 0.401 76 P HA -0.231 nan 4.420 nan 0.000 0.217 76 P C 1.410 178.734 177.300 0.040 0.000 1.151 76 P CA 1.213 64.279 63.100 -0.058 0.000 0.849 76 P CB -0.047 31.622 31.700 -0.051 0.000 0.787 77 V N -1.567 118.359 119.914 0.019 0.000 2.688 77 V HA -0.270 3.850 4.120 0.000 0.000 0.256 77 V C 1.742 177.878 176.094 0.069 0.000 1.084 77 V CA 1.749 64.069 62.300 0.033 0.000 1.103 77 V CB -1.684 30.144 31.823 0.008 0.000 0.688 77 V HN 0.206 nan 8.190 nan 0.000 0.480 78 Q N -1.635 118.239 119.800 0.123 0.000 2.432 78 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 78 Q C 1.801 177.975 176.000 0.291 0.000 0.945 78 Q CA 0.964 56.880 55.803 0.189 0.000 0.924 78 Q CB -0.100 28.771 28.738 0.221 0.000 1.016 78 Q HN 0.839 nan 8.270 nan 0.000 0.503 79 W N 1.116 122.349 121.300 -0.111 0.000 3.278 79 W HA 0.036 4.696 4.660 0.000 0.000 0.308 79 W C 1.613 178.022 176.519 -0.183 0.000 1.253 79 W CA 0.054 57.293 57.345 -0.176 0.000 1.759 79 W CB 0.705 30.078 29.460 -0.146 0.000 1.093 79 W HN 0.288 nan 8.180 nan 0.000 0.648 80 Q N 1.212 121.029 119.800 0.028 0.000 2.084 80 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 80 Q C 1.774 177.694 176.000 -0.134 0.000 0.978 80 Q CA 1.871 57.653 55.803 -0.036 0.000 0.844 80 Q CB -0.350 28.380 28.738 -0.014 0.000 0.898 80 Q HN 0.238 nan 8.270 nan 0.000 0.426 81 E N -0.411 119.687 120.200 -0.169 0.000 2.058 81 E HA -0.192 4.158 4.350 0.000 0.000 0.194 81 E C 1.983 178.365 176.600 -0.364 0.000 0.997 81 E CA 1.435 57.705 56.400 -0.216 0.000 0.801 81 E CB -0.177 29.414 29.700 -0.182 0.000 0.746 81 E HN 0.408 nan 8.360 nan 0.000 0.450 82 L N 0.446 121.325 121.223 -0.573 0.000 2.046 82 L HA -0.193 4.147 4.340 0.000 0.000 0.208 82 L C 2.482 178.709 176.870 -1.071 0.000 1.077 82 L CA 1.052 55.312 54.840 -0.966 0.000 0.747 82 L CB -0.261 40.978 42.059 -1.368 0.000 0.896 82 L HN 0.071 nan 8.230 nan 0.000 0.432 83 E N 0.393 120.243 120.200 -0.583 0.000 2.153 83 E HA -0.194 4.157 4.350 0.000 0.000 0.194 83 E C 2.111 178.608 176.600 -0.172 0.000 0.988 83 E CA 1.109 57.353 56.400 -0.260 0.000 0.811 83 E CB 0.095 29.784 29.700 -0.018 0.000 0.746 83 E HN 0.266 nan 8.360 nan 0.000 0.466 84 K N -0.743 119.541 120.400 -0.193 0.000 2.057 84 K HA -0.102 4.218 4.320 0.000 0.000 0.207 84 K C 2.109 178.636 176.600 -0.123 0.000 1.049 84 K CA 1.715 57.929 56.287 -0.122 0.000 0.931 84 K CB -0.186 32.247 32.500 -0.112 0.000 0.714 84 K HN 0.161 nan 8.250 nan 0.000 0.440 85 T N 1.009 115.426 114.554 -0.228 0.000 2.777 85 T HA -0.064 4.286 4.350 0.000 0.000 0.266 85 T C 1.638 176.336 174.700 -0.004 0.000 1.040 85 T CA 1.062 63.066 62.100 -0.160 0.000 1.141 85 T CB -0.344 68.385 68.868 -0.232 0.000 0.868 85 T HN 0.188 nan 8.240 nan 0.000 0.444 86 F N 1.469 121.382 119.950 -0.061 0.000 2.333 86 F HA -0.100 4.428 4.527 0.000 0.000 0.300 86 F C 2.659 178.441 175.800 -0.029 0.000 1.083 86 F CA 0.284 58.257 58.000 -0.044 0.000 1.395 86 F CB -0.505 38.473 39.000 -0.036 0.000 1.056 86 F HN 0.157 nan 8.300 nan 0.000 0.529 87 T N -0.619 114.019 114.554 0.141 0.000 2.976 87 T HA -0.060 4.290 4.350 0.000 0.000 0.257 87 T C 1.740 176.470 174.700 0.049 0.000 1.051 87 T CA 0.548 62.696 62.100 0.080 0.000 1.141 87 T CB -0.004 68.893 68.868 0.048 0.000 0.881 87 T HN 0.129 nan 8.240 nan 0.000 0.461 88 K N 1.145 121.565 120.400 0.034 0.000 2.074 88 K HA -0.035 4.285 4.320 0.000 0.000 0.209 88 K C 2.033 178.649 176.600 0.026 0.000 1.048 88 K CA 1.225 57.525 56.287 0.021 0.000 0.926 88 K CB -0.339 32.165 32.500 0.007 0.000 0.713 88 K HN 0.294 nan 8.250 nan 0.000 0.444 89 L N 0.032 121.284 121.223 0.049 0.000 2.179 89 L HA -0.057 4.283 4.340 0.000 0.000 0.208 89 L C 2.603 179.487 176.870 0.024 0.000 1.096 89 L CA 0.743 55.605 54.840 0.038 0.000 0.779 89 L CB -0.321 41.774 42.059 0.061 0.000 0.922 89 L HN 0.129 nan 8.230 nan 0.000 0.443 90 R N 0.280 120.802 120.500 0.036 0.000 2.096 90 R HA -0.136 4.204 4.340 0.000 0.000 0.235 90 R C 2.182 178.490 176.300 0.014 0.000 1.127 90 R CA 1.248 57.360 56.100 0.021 0.000 0.968 90 R CB -0.229 30.090 30.300 0.033 0.000 0.861 90 R HN 0.100 nan 8.270 nan 0.000 0.440 91 V N 0.650 120.575 119.914 0.018 0.000 2.407 91 V HA -0.181 3.939 4.120 0.000 0.000 0.248 91 V C 1.442 177.539 176.094 0.005 0.000 1.055 91 V CA 1.150 63.460 62.300 0.016 0.000 1.049 91 V CB -0.265 31.569 31.823 0.018 0.000 0.662 91 V HN 0.280 nan 8.190 nan 0.000 0.455 92 L N 0.529 121.748 121.223 -0.007 0.000 2.682 92 L HA 0.184 4.524 4.340 0.000 0.000 0.240 92 L C 0.961 177.822 176.870 -0.014 0.000 1.178 92 L CA 1.005 55.830 54.840 -0.025 0.000 0.970 92 L CB -1.730 40.306 42.059 -0.038 0.000 1.179 92 L HN 0.587 nan 8.230 nan 0.000 0.435 93 D N -0.631 119.767 120.400 -0.004 0.000 2.945 93 D HA -0.258 4.382 4.640 0.000 0.000 0.225 93 D C -0.135 176.157 176.300 -0.013 0.000 1.158 93 D CA 0.609 54.608 54.000 -0.003 0.000 0.805 93 D CB -0.956 39.848 40.800 0.007 0.000 1.098 93 D HN 0.198 nan 8.370 nan 0.000 0.426 94 L N 0.924 122.138 121.223 -0.016 0.000 2.318 94 L HA 0.346 4.686 4.340 0.000 0.000 0.277 94 L C -0.544 176.300 176.870 -0.043 0.000 1.008 94 L CA -0.613 54.209 54.840 -0.031 0.000 0.846 94 L CB 1.079 43.124 42.059 -0.022 0.000 1.220 94 L HN -0.036 nan 8.230 nan 0.000 0.423 95 D N 5.324 125.686 120.400 -0.063 0.000 2.380 95 D HA 0.324 4.964 4.640 0.000 0.000 0.230 95 D C -0.414 175.797 176.300 -0.148 0.000 1.154 95 D CA -0.074 53.875 54.000 -0.086 0.000 0.859 95 D CB 1.224 41.982 40.800 -0.071 0.000 1.045 95 D HN 0.202 nan 8.370 nan 0.000 0.495 96 I N 2.958 123.387 120.570 -0.236 0.000 2.498 96 I HA 0.296 4.466 4.170 0.000 0.000 0.290 96 I C 0.227 175.832 176.117 -0.853 0.000 1.032 96 I CA -0.690 60.360 61.300 -0.417 0.000 1.073 96 I CB 1.818 39.614 38.000 -0.339 0.000 1.251 96 I HN 0.051 nan 8.210 nan 0.000 0.426 97 K N 6.091 126.076 120.400 -0.691 0.000 2.385 97 K HA 0.698 5.018 4.320 0.000 0.000 0.248 97 K C -1.017 175.352 176.600 -0.385 0.000 0.955 97 K CA -0.770 55.103 56.287 -0.690 0.000 0.816 97 K CB 2.947 35.305 32.500 -0.236 0.000 1.250 97 K HN 0.371 nan 8.250 nan 0.000 0.434 98 I N 1.856 122.422 120.570 -0.008 0.000 2.359 98 I HA 0.075 4.245 4.170 0.000 0.000 0.284 98 I C -0.528 175.805 176.117 0.360 0.000 1.018 98 I CA -0.681 60.769 61.300 0.249 0.000 1.173 98 I CB 1.274 39.480 38.000 0.343 0.000 1.326 98 I HN 0.548 nan 8.210 nan 0.000 0.462 99 D N 4.807 125.308 120.400 0.167 0.000 2.401 99 D HA 0.057 4.697 4.640 0.000 0.000 0.254 99 D C 1.369 177.686 176.300 0.028 0.000 1.192 99 D CA 0.224 54.267 54.000 0.072 0.000 0.885 99 D CB 0.916 41.731 40.800 0.024 0.000 1.147 99 D HN 0.317 nan 8.370 nan 0.000 0.478 100 R N 1.645 121.993 120.500 -0.254 0.000 2.113 100 R HA -0.172 4.168 4.340 0.000 0.000 0.244 100 R C 1.914 178.107 176.300 -0.179 0.000 1.142 100 R CA 2.215 57.983 56.100 -0.553 0.000 0.953 100 R CB -0.342 29.478 30.300 -0.801 0.000 0.860 100 R HN 0.504 nan 8.270 nan 0.000 0.438 101 T N 0.067 114.559 114.554 -0.103 0.000 2.821 101 T HA -0.108 4.242 4.350 0.000 0.000 0.267 101 T C 1.420 176.193 174.700 0.122 0.000 1.046 101 T CA 1.380 63.483 62.100 0.004 0.000 1.139 101 T CB -0.101 68.756 68.868 -0.019 0.000 0.871 101 T HN 0.383 nan 8.240 nan 0.000 0.454 102 E N 0.789 121.047 120.200 0.096 0.000 2.106 102 E HA -0.003 4.347 4.350 0.000 0.000 0.192 102 E C 2.538 179.239 176.600 0.168 0.000 0.984 102 E CA 0.795 57.266 56.400 0.118 0.000 0.806 102 E CB -0.157 29.597 29.700 0.090 0.000 0.750 102 E HN 0.454 nan 8.360 nan 0.000 0.458 103 A N 1.063 124.021 122.820 0.231 0.000 1.877 103 A HA -0.205 4.115 4.320 0.000 0.000 0.216 103 A C 1.981 179.748 177.584 0.305 0.000 1.186 103 A CA 1.177 53.410 52.037 0.327 0.000 0.620 103 A CB -0.794 18.537 19.000 0.550 0.000 0.822 103 A HN 0.357 nan 8.150 nan 0.000 0.443 104 F N 1.420 121.450 119.950 0.134 0.000 2.095 104 F HA -0.240 4.287 4.527 0.000 0.000 0.298 104 F C 1.965 177.806 175.800 0.069 0.000 1.104 104 F CA 2.303 60.362 58.000 0.099 0.000 1.232 104 F CB -0.557 38.457 39.000 0.024 0.000 0.987 104 F HN 0.337 nan 8.300 nan 0.000 0.475 105 N N 0.190 118.984 118.700 0.158 0.000 2.205 105 N HA -0.209 4.531 4.740 0.000 0.000 0.186 105 N C 1.723 177.179 175.510 -0.091 0.000 1.015 105 N CA 1.089 54.132 53.050 -0.011 0.000 0.862 105 N CB -0.233 38.306 38.487 0.087 0.000 0.986 105 N HN 0.296 nan 8.380 nan 0.000 0.429 106 L N 0.052 121.274 121.223 -0.002 0.000 2.072 106 L HA -0.022 4.319 4.340 0.000 0.000 0.205 106 L C 1.862 178.695 176.870 -0.062 0.000 1.079 106 L CA 1.195 56.029 54.840 -0.011 0.000 0.752 106 L CB -0.481 41.612 42.059 0.057 0.000 0.906 106 L HN 0.092 nan 8.230 nan 0.000 0.436 107 F N -0.159 119.669 119.950 -0.204 0.000 2.095 107 F HA -0.273 4.254 4.527 0.000 0.000 0.298 107 F C 2.178 177.758 175.800 -0.368 0.000 1.104 107 F CA 1.768 59.611 58.000 -0.262 0.000 1.232 107 F CB -0.196 38.636 39.000 -0.280 0.000 0.987 107 F HN 0.013 nan 8.300 nan 0.000 0.475 108 I N 0.965 121.209 120.570 -0.542 0.000 2.179 108 I HA -0.293 3.877 4.170 0.000 0.000 0.242 108 I C 2.440 178.277 176.117 -0.466 0.000 1.088 108 I CA 1.637 62.489 61.300 -0.747 0.000 1.357 108 I CB -1.504 35.811 38.000 -1.142 0.000 1.051 108 I HN 0.265 nan 8.210 nan 0.000 0.409 109 K N 1.332 121.539 120.400 -0.322 0.000 2.063 109 K HA -0.199 4.121 4.320 0.000 0.000 0.208 109 K C 2.100 178.620 176.600 -0.133 0.000 1.048 109 K CA 1.477 57.663 56.287 -0.168 0.000 0.928 109 K CB 0.049 32.487 32.500 -0.103 0.000 0.713 109 K HN 0.228 nan 8.250 nan 0.000 0.442 110 K N -0.254 120.036 120.400 -0.184 0.000 2.097 110 K HA -0.155 4.165 4.320 0.000 0.000 0.205 110 K C 2.046 178.547 176.600 -0.166 0.000 1.050 110 K CA 1.389 57.578 56.287 -0.164 0.000 0.938 110 K CB -0.261 32.120 32.500 -0.198 0.000 0.718 110 K HN 0.195 nan 8.250 nan 0.000 0.442 111 F N 2.665 122.323 119.950 -0.487 0.000 2.171 111 F HA -0.201 4.327 4.527 0.000 0.000 0.300 111 F C 2.077 177.843 175.800 -0.057 0.000 1.090 111 F CA 1.472 59.218 58.000 -0.422 0.000 1.293 111 F CB 0.041 38.607 39.000 -0.724 0.000 1.013 111 F HN 0.013 nan 8.300 nan 0.000 0.486 112 Q N -0.226 119.649 119.800 0.124 0.000 2.436 112 Q HA -0.070 4.271 4.340 0.000 0.000 0.209 112 Q C 0.893 176.916 176.000 0.039 0.000 0.965 112 Q CA 0.573 56.448 55.803 0.119 0.000 0.910 112 Q CB -0.195 28.620 28.738 0.128 0.000 0.980 112 Q HN 0.270 nan 8.270 nan 0.000 0.491 113 S N 0.344 116.053 115.700 0.014 0.000 2.443 113 S HA 0.073 4.543 4.470 0.000 0.000 0.284 113 S C 1.240 175.851 174.600 0.018 0.000 1.206 113 S CA -0.543 57.669 58.200 0.020 0.000 1.074 113 S CB 0.855 64.067 63.200 0.020 0.000 0.963 113 S HN 0.070 nan 8.310 nan 0.000 0.501 114 V N 5.502 125.421 119.914 0.007 0.000 2.332 114 V HA -0.139 3.982 4.120 0.000 0.000 0.248 114 V C 2.660 178.754 176.094 0.001 0.000 1.055 114 V CA 2.380 64.672 62.300 -0.013 0.000 1.038 114 V CB -1.040 30.781 31.823 -0.004 0.000 0.651 114 V HN 0.902 nan 8.190 nan 0.000 0.450 115 S N -0.426 115.290 115.700 0.027 0.000 2.399 115 S HA -0.070 4.400 4.470 0.000 0.000 0.231 115 S C 1.855 176.498 174.600 0.072 0.000 1.022 115 S CA 1.283 59.508 58.200 0.043 0.000 0.983 115 S CB -0.268 62.958 63.200 0.043 0.000 0.803 115 S HN 0.462 nan 8.310 nan 0.000 0.480 116 L N 0.702 121.987 121.223 0.103 0.000 2.109 116 L HA -0.006 4.334 4.340 0.000 0.000 0.207 116 L C 2.293 179.323 176.870 0.268 0.000 1.086 116 L CA 0.794 55.765 54.840 0.218 0.000 0.760 116 L CB -0.365 41.821 42.059 0.211 0.000 0.910 116 L HN 0.323 nan 8.230 nan 0.000 0.437 117 L N -0.137 121.135 121.223 0.083 0.000 2.017 117 L HA -0.254 4.087 4.340 0.000 0.000 0.208 117 L C 2.533 179.310 176.870 -0.155 0.000 1.073 117 L CA 1.578 56.279 54.840 -0.233 0.000 0.745 117 L CB -0.135 41.681 42.059 -0.404 0.000 0.894 117 L HN 0.321 nan 8.230 nan 0.000 0.432 118 E N -0.350 119.804 120.200 -0.076 0.000 2.051 118 E HA -0.301 4.049 4.350 0.000 0.000 0.192 118 E C 2.002 178.574 176.600 -0.046 0.000 0.991 118 E CA 1.492 57.857 56.400 -0.058 0.000 0.799 118 E CB -0.048 29.650 29.700 -0.003 0.000 0.748 118 E HN 0.473 nan 8.360 nan 0.000 0.449 119 E N -0.208 120.002 120.200 0.016 0.000 2.160 119 E HA -0.224 4.126 4.350 0.000 0.000 0.195 119 E C 1.734 178.300 176.600 -0.057 0.000 0.991 119 E CA 1.045 57.466 56.400 0.035 0.000 0.810 119 E CB -0.111 29.679 29.700 0.149 0.000 0.742 119 E HN 0.281 nan 8.360 nan 0.000 0.466 120 Y N 0.769 120.874 120.300 -0.324 0.000 2.109 120 Y HA -0.174 4.376 4.550 0.000 0.000 0.285 120 Y C 1.750 177.440 175.900 -0.351 0.000 1.131 120 Y CA 1.468 59.191 58.100 -0.629 0.000 1.121 120 Y CB -0.543 37.464 38.460 -0.754 0.000 0.987 120 Y HN -0.035 nan 8.280 nan 0.000 0.495 121 L N 0.044 120.940 121.223 -0.546 0.000 2.013 121 L HA -0.303 4.037 4.340 0.000 0.000 0.212 121 L C 2.686 179.338 176.870 -0.363 0.000 1.073 121 L CA 2.004 56.522 54.840 -0.535 0.000 0.753 121 L CB -0.593 41.279 42.059 -0.311 0.000 0.890 121 L HN 0.135 nan 8.230 nan 0.000 0.432 122 R N -0.180 120.185 120.500 -0.225 0.000 2.091 122 R HA -0.145 4.195 4.340 0.000 0.000 0.238 122 R C 2.316 178.532 176.300 -0.141 0.000 1.136 122 R CA 1.792 57.809 56.100 -0.138 0.000 0.959 122 R CB -0.363 29.894 30.300 -0.071 0.000 0.856 122 R HN 0.476 nan 8.270 nan 0.000 0.437 123 S N -0.675 114.926 115.700 -0.165 0.000 2.593 123 S HA 0.055 4.525 4.470 0.000 0.000 0.217 123 S C 0.738 175.256 174.600 -0.136 0.000 0.966 123 S CA -0.382 57.756 58.200 -0.103 0.000 0.914 123 S CB 0.514 63.700 63.200 -0.024 0.000 0.776 123 S HN 0.060 nan 8.310 nan 0.000 0.523 124 S N 3.725 119.255 115.700 -0.284 0.000 2.422 124 S HA 0.299 4.769 4.470 0.000 0.000 0.283 124 S C -1.098 173.437 174.600 -0.108 0.000 1.163 124 S CA -1.652 56.393 58.200 -0.257 0.000 1.054 124 S CB 0.843 63.704 63.200 -0.565 0.000 0.967 124 S HN 0.164 nan 8.310 nan 0.000 0.499 125 P HA -0.191 nan 4.420 nan 0.000 0.215 125 P C 1.117 178.438 177.300 0.036 0.000 1.153 125 P CA 1.156 64.263 63.100 0.010 0.000 0.853 125 P CB -0.139 31.586 31.700 0.041 0.000 0.788 126 Y N 1.484 121.751 120.300 -0.056 0.000 2.053 126 Y HA -0.242 4.308 4.550 0.000 0.000 0.277 126 Y C 2.387 178.250 175.900 -0.061 0.000 1.159 126 Y CA 1.611 59.686 58.100 -0.042 0.000 1.125 126 Y CB -1.221 37.226 38.460 -0.022 0.000 0.969 126 Y HN -0.302 nan 8.280 nan 0.000 0.492 127 V N 0.342 120.188 119.914 -0.112 0.000 2.332 127 V HA -0.403 3.717 4.120 0.000 0.000 0.248 127 V C 2.493 178.475 176.094 -0.185 0.000 1.055 127 V CA 2.091 64.267 62.300 -0.207 0.000 1.038 127 V CB -0.757 30.945 31.823 -0.202 0.000 0.651 127 V HN 0.462 nan 8.190 nan 0.000 0.450 128 M N -0.115 119.402 119.600 -0.139 0.000 2.089 128 M HA -0.233 4.247 4.480 0.000 0.000 0.257 128 M C 2.010 178.249 176.300 -0.102 0.000 1.071 128 M CA 1.998 57.236 55.300 -0.104 0.000 1.096 128 M CB -1.546 31.010 32.600 -0.074 0.000 1.330 128 M HN 0.429 nan 8.290 nan 0.000 0.403 129 D N 0.238 120.567 120.400 -0.118 0.000 2.103 129 D HA -0.137 4.503 4.640 0.000 0.000 0.190 129 D C 1.131 177.360 176.300 -0.119 0.000 0.997 129 D CA 1.068 55.002 54.000 -0.110 0.000 0.833 129 D CB -0.518 40.213 40.800 -0.114 0.000 0.961 129 D HN 0.491 nan 8.370 nan 0.000 0.447 140 D N 0.419 120.828 120.400 0.016 0.000 2.265 140 D HA -0.140 4.500 4.640 0.000 0.000 0.208 140 D C 1.983 178.295 176.300 0.020 0.000 0.977 140 D CA 1.002 55.011 54.000 0.016 0.000 0.871 140 D CB 0.366 41.168 40.800 0.002 0.000 0.925 140 D HN 0.415 nan 8.370 nan 0.000 0.485 141 L N 0.413 121.648 121.223 0.020 0.000 2.030 141 L HA -0.314 4.026 4.340 0.000 0.000 0.222 141 L C 2.535 179.431 176.870 0.043 0.000 1.082 141 L CA 1.804 56.655 54.840 0.019 0.000 0.785 141 L CB -0.525 41.544 42.059 0.017 0.000 0.895 141 L HN 0.314 nan 8.230 nan 0.000 0.439 142 H N 0.121 119.175 119.070 -0.025 0.000 2.289 142 H HA -0.219 4.338 4.556 0.000 0.000 0.296 142 H C 2.447 177.763 175.328 -0.021 0.000 1.091 142 H CA 2.188 58.221 56.048 -0.024 0.000 1.274 142 H CB 0.089 29.840 29.762 -0.019 0.000 1.364 142 H HN 0.322 nan 8.280 nan 0.000 0.490 143 R N 0.240 120.678 120.500 -0.103 0.000 2.133 143 R HA -0.165 4.175 4.340 0.000 0.000 0.247 143 R C 2.576 178.804 176.300 -0.119 0.000 1.151 143 R CA 1.088 57.107 56.100 -0.135 0.000 0.971 143 R CB -0.385 29.886 30.300 -0.049 0.000 0.866 143 R HN 0.333 nan 8.270 nan 0.000 0.447 144 A N 1.778 124.552 122.820 -0.077 0.000 1.858 144 A HA -0.144 4.177 4.320 0.000 0.000 0.216 144 A C 2.165 179.708 177.584 -0.070 0.000 1.190 144 A CA 1.195 53.198 52.037 -0.058 0.000 0.617 144 A CB -0.391 18.586 19.000 -0.039 0.000 0.827 144 A HN 0.083 nan 8.150 nan 0.000 0.443 145 I N 0.340 120.858 120.570 -0.086 0.000 2.151 145 I HA -0.230 3.941 4.170 0.000 0.000 0.243 145 I C 2.522 178.570 176.117 -0.115 0.000 1.080 145 I CA 1.525 62.770 61.300 -0.091 0.000 1.339 145 I CB -1.570 36.389 38.000 -0.069 0.000 1.039 145 I HN 0.161 nan 8.210 nan 0.000 0.409 146 V N 1.356 121.151 119.914 -0.198 0.000 2.407 146 V HA -0.230 3.890 4.120 0.000 0.000 0.248 146 V C 2.808 178.844 176.094 -0.097 0.000 1.055 146 V CA 1.740 63.932 62.300 -0.180 0.000 1.049 146 V CB -1.261 30.399 31.823 -0.273 0.000 0.662 146 V HN 0.475 nan 8.190 nan 0.000 0.455 147 A N -0.144 122.627 122.820 -0.082 0.000 1.929 147 A HA -0.040 4.281 4.320 0.000 0.000 0.216 147 A C 2.205 179.781 177.584 -0.013 0.000 1.176 147 A CA 1.333 53.343 52.037 -0.044 0.000 0.628 147 A CB -0.395 18.581 19.000 -0.040 0.000 0.816 147 A HN 0.491 nan 8.150 nan 0.000 0.444 148 L N 0.468 121.696 121.223 0.009 0.000 2.017 148 L HA -0.177 4.163 4.340 0.000 0.000 0.208 148 L C 2.974 179.931 176.870 0.145 0.000 1.073 148 L CA 1.768 56.668 54.840 0.100 0.000 0.745 148 L CB -0.898 41.237 42.059 0.128 0.000 0.894 148 L HN 0.595 nan 8.230 nan 0.000 0.432 149 S N -0.292 115.432 115.700 0.039 0.000 2.440 149 S HA -0.191 4.279 4.470 0.000 0.000 0.238 149 S C 1.481 176.097 174.600 0.027 0.000 1.010 149 S CA 1.109 59.309 58.200 0.001 0.000 0.972 149 S CB -0.502 62.655 63.200 -0.071 0.000 0.774 149 S HN 0.539 nan 8.310 nan 0.000 0.501 150 E N 1.186 121.399 120.200 0.022 0.000 2.482 150 E HA 0.026 4.376 4.350 0.000 0.000 0.196 150 E C 1.422 178.034 176.600 0.020 0.000 1.047 150 E CA 0.487 56.895 56.400 0.013 0.000 0.869 150 E CB -0.087 29.609 29.700 -0.008 0.000 0.836 150 E HN 0.658 nan 8.360 nan 0.000 0.520 151 K N -0.036 120.388 120.400 0.039 0.000 2.367 151 K HA 0.158 4.478 4.320 0.000 0.000 0.194 151 K C 0.470 177.140 176.600 0.117 0.000 1.027 151 K CA -0.009 56.240 56.287 -0.063 0.000 1.075 151 K CB 0.444 32.726 32.500 -0.364 0.000 0.845 151 K HN 0.014 nan 8.250 nan 0.000 0.529 152 M N 2.167 121.961 119.600 0.324 0.000 2.146 152 M HA 0.178 4.658 4.480 0.000 0.000 0.352 152 M C -0.509 175.948 176.300 0.261 0.000 1.343 152 M CA 0.572 56.087 55.300 0.359 0.000 1.115 152 M CB 0.570 33.215 32.600 0.076 0.000 1.657 152 M HN -0.061 nan 8.290 nan 0.000 0.471 153 K N 1.974 122.582 120.400 0.347 0.000 2.426 153 K HA 0.864 5.184 4.320 0.000 0.000 0.251 153 K C -1.136 175.730 176.600 0.444 0.000 0.941 153 K CA -0.815 55.661 56.287 0.315 0.000 0.808 153 K CB 2.532 35.137 32.500 0.175 0.000 1.265 153 K HN 0.675 nan 8.250 nan 0.000 0.432 154 A N 1.629 124.703 122.820 0.422 0.000 2.374 154 A HA 0.679 5.000 4.320 0.000 0.000 0.305 154 A C -1.176 176.601 177.584 0.322 0.000 1.053 154 A CA -0.665 51.620 52.037 0.414 0.000 0.726 154 A CB 1.152 20.448 19.000 0.494 0.000 1.229 154 A HN 0.340 nan 8.150 nan 0.000 0.431 155 V N 1.717 121.701 119.914 0.117 0.000 2.789 155 V HA 0.389 4.510 4.120 0.000 0.000 0.311 155 V C -0.715 174.899 176.094 -0.801 0.000 1.073 155 V CA -0.847 61.282 62.300 -0.285 0.000 0.921 155 V CB 2.029 33.757 31.823 -0.158 0.000 1.009 155 V HN 0.940 nan 8.190 nan 0.000 0.426 156 D N 2.427 122.025 120.400 -1.337 0.000 2.351 156 D HA 0.167 4.807 4.640 0.000 0.000 0.251 156 D C -0.273 175.676 176.300 -0.584 0.000 1.137 156 D CA 0.056 53.225 54.000 -1.385 0.000 0.879 156 D CB 1.174 41.288 40.800 -1.143 0.000 1.181 156 D HN 0.529 nan 8.370 nan 0.000 0.448 168 L N 1.048 122.194 121.223 -0.129 0.000 2.109 168 L HA 0.234 4.574 4.340 0.000 0.000 0.207 168 L C 0.023 176.969 176.870 0.127 0.000 1.086 168 L CA 1.211 56.074 54.840 0.038 0.000 0.760 168 L CB -0.143 42.035 42.059 0.198 0.000 0.910 168 L HN 0.836 nan 8.230 nan 0.000 0.437 169 Y N -4.107 116.175 120.300 -0.030 0.000 2.571 169 Y HA 0.444 4.994 4.550 0.000 0.000 0.341 169 Y C -0.246 175.631 175.900 -0.039 0.000 1.076 169 Y CA -1.408 56.664 58.100 -0.046 0.000 1.029 169 Y CB 0.333 38.758 38.460 -0.058 0.000 1.308 169 Y HN -0.402 nan 8.280 nan 0.000 0.461 170 T N 3.049 117.614 114.554 0.019 0.000 2.930 170 T HA 0.478 4.828 4.350 0.000 0.000 0.306 170 T C -0.319 174.410 174.700 0.049 0.000 1.045 170 T CA 0.380 62.479 62.100 -0.002 0.000 1.134 170 T CB 0.107 68.978 68.868 0.005 0.000 0.961 170 T HN 0.818 nan 8.240 nan 0.000 0.545 171 S N 1.672 117.441 115.700 0.115 0.000 2.535 171 S HA 0.640 5.110 4.470 0.000 0.000 0.272 171 S C -1.976 172.826 174.600 0.337 0.000 1.149 171 S CA -1.196 57.140 58.200 0.228 0.000 0.888 171 S CB 0.945 64.221 63.200 0.128 0.000 1.110 171 S HN 0.643 nan 8.310 nan 0.000 0.463 172 W N 0.966 122.360 121.300 0.156 0.000 2.761 172 W HA 0.631 5.291 4.660 0.000 0.000 0.340 172 W C -0.511 176.037 176.519 0.049 0.000 1.072 172 W CA -0.436 56.970 57.345 0.103 0.000 1.215 172 W CB 2.250 31.781 29.460 0.118 0.000 1.420 172 W HN 0.670 nan 8.180 nan 0.000 0.519 173 T N 4.529 119.186 114.554 0.171 0.000 2.743 173 T HA 0.528 4.878 4.350 0.000 0.000 0.292 173 T C -0.262 174.510 174.700 0.121 0.000 0.972 173 T CA -0.549 61.620 62.100 0.115 0.000 0.967 173 T CB -0.032 68.866 68.868 0.050 0.000 0.926 173 T HN 0.056 nan 8.240 nan 0.000 0.459 174 L N 3.537 124.808 121.223 0.079 0.000 2.289 174 L HA 0.697 5.037 4.340 0.000 0.000 0.285 174 L C 0.477 177.451 176.870 0.174 0.000 1.049 174 L CA -0.708 54.158 54.840 0.044 0.000 0.804 174 L CB 1.060 43.007 42.059 -0.187 0.000 1.195 174 L HN 0.669 nan 8.230 nan 0.000 0.428 175 S N 1.959 117.821 115.700 0.270 0.000 2.549 175 S HA 0.761 5.231 4.470 0.000 0.000 0.280 175 S C -1.134 173.685 174.600 0.365 0.000 1.109 175 S CA -0.723 57.625 58.200 0.248 0.000 0.905 175 S CB 2.382 65.662 63.200 0.133 0.000 1.081 175 S HN 0.416 nan 8.310 nan 0.000 0.477 176 F N 1.727 121.759 119.950 0.138 0.000 2.556 176 F HA 0.712 5.240 4.527 0.000 0.000 0.314 176 F C -0.361 175.473 175.800 0.058 0.000 1.106 176 F CA -0.118 57.948 58.000 0.109 0.000 0.911 176 F CB 2.334 41.419 39.000 0.142 0.000 1.190 176 F HN 0.892 nan 8.300 nan 0.000 0.448 177 T N 3.933 118.062 114.554 -0.708 0.000 2.829 177 T HA 0.918 5.268 4.350 0.000 0.000 0.280 177 T C -1.190 173.116 174.700 -0.656 0.000 0.999 177 T CA -0.101 61.678 62.100 -0.535 0.000 0.983 177 T CB 1.187 69.806 68.868 -0.414 0.000 0.968 177 T HN 1.169 nan 8.240 nan 0.000 0.446 178 A N 5.137 127.840 122.820 -0.195 0.000 2.609 178 A HA 0.837 5.158 4.320 0.000 0.000 0.291 178 A C -2.377 175.373 177.584 0.277 0.000 1.096 178 A CA -1.623 50.419 52.037 0.007 0.000 0.684 178 A CB 0.760 19.837 19.000 0.127 0.000 1.282 178 A HN 0.561 nan 8.150 nan 0.000 0.412 179 P HA -0.139 nan 4.420 nan 0.000 0.207 179 P C 0.678 178.028 177.300 0.084 0.000 1.115 179 P CA 2.102 65.262 63.100 0.100 0.000 0.956 179 P CB -0.433 31.289 31.700 0.037 0.000 0.774 180 T N -0.893 113.718 114.554 0.096 0.000 2.900 180 T HA 0.098 4.448 4.350 0.000 0.000 0.307 180 T C 1.493 176.300 174.700 0.178 0.000 1.065 180 T CA 0.350 62.514 62.100 0.106 0.000 1.105 180 T CB 0.521 69.460 68.868 0.117 0.000 0.979 180 T HN 0.227 nan 8.240 nan 0.000 0.544 181 S N 0.627 116.425 115.700 0.163 0.000 2.371 181 S HA -0.125 4.345 4.470 0.000 0.000 0.224 181 S C 1.749 176.449 174.600 0.167 0.000 1.029 181 S CA 0.885 59.195 58.200 0.184 0.000 0.978 181 S CB -0.462 62.831 63.200 0.156 0.000 0.833 181 S HN 0.765 nan 8.310 nan 0.000 0.466 182 E N 0.835 121.123 120.200 0.147 0.000 2.204 182 E HA -0.155 4.195 4.350 0.000 0.000 0.195 182 E C 2.143 178.865 176.600 0.203 0.000 0.990 182 E CA 0.944 57.431 56.400 0.144 0.000 0.821 182 E CB -0.121 29.652 29.700 0.123 0.000 0.750 182 E HN 0.753 nan 8.360 nan 0.000 0.477 183 E N -0.078 120.280 120.200 0.263 0.000 2.072 183 E HA -0.181 4.169 4.350 0.000 0.000 0.191 183 E C 1.966 178.795 176.600 0.380 0.000 0.985 183 E CA 0.799 57.429 56.400 0.383 0.000 0.801 183 E CB -0.042 29.848 29.700 0.317 0.000 0.750 183 E HN 0.260 nan 8.360 nan 0.000 0.452 184 A N 1.344 124.363 122.820 0.331 0.000 1.892 184 A HA -0.284 4.036 4.320 0.000 0.000 0.218 184 A C 2.150 179.942 177.584 0.346 0.000 1.188 184 A CA 1.942 54.214 52.037 0.391 0.000 0.631 184 A CB -0.734 18.413 19.000 0.245 0.000 0.822 184 A HN 0.388 nan 8.150 nan 0.000 0.447 185 Q N -1.101 118.832 119.800 0.222 0.000 2.119 185 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 185 Q C 1.970 178.042 176.000 0.120 0.000 0.972 185 Q CA 1.886 57.782 55.803 0.155 0.000 0.847 185 Q CB -0.217 28.582 28.738 0.101 0.000 0.903 185 Q HN 0.614 nan 8.270 nan 0.000 0.433 186 T N 0.310 114.915 114.554 0.084 0.000 2.821 186 T HA -0.071 4.279 4.350 0.000 0.000 0.267 186 T C 1.857 176.570 174.700 0.021 0.000 1.046 186 T CA 1.260 63.331 62.100 -0.048 0.000 1.139 186 T CB -0.028 68.630 68.868 -0.350 0.000 0.871 186 T HN 0.106 nan 8.240 nan 0.000 0.454 187 V N 1.368 121.359 119.914 0.130 0.000 2.323 187 V HA -0.043 4.077 4.120 0.000 0.000 0.244 187 V C 2.342 178.474 176.094 0.063 0.000 1.041 187 V CA 0.933 63.287 62.300 0.089 0.000 1.025 187 V CB -0.733 31.012 31.823 -0.129 0.000 0.656 187 V HN 0.289 nan 8.190 nan 0.000 0.451 188 L N 0.770 122.057 121.223 0.108 0.000 1.956 188 L HA -0.208 4.132 4.340 0.000 0.000 0.216 188 L C 2.722 179.723 176.870 0.218 0.000 1.073 188 L CA 2.613 57.579 54.840 0.210 0.000 0.762 188 L CB -1.076 41.150 42.059 0.279 0.000 0.889 188 L HN 0.381 nan 8.230 nan 0.000 0.433 189 S N -0.663 115.139 115.700 0.170 0.000 2.374 189 S HA -0.176 4.294 4.470 0.000 0.000 0.227 189 S C 2.082 176.770 174.600 0.145 0.000 1.037 189 S CA 1.536 59.832 58.200 0.159 0.000 1.024 189 S CB -1.060 62.202 63.200 0.103 0.000 0.861 189 S HN 0.682 nan 8.310 nan 0.000 0.456 190 G N -0.728 108.150 108.800 0.130 0.000 2.422 190 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 190 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 190 G C 1.348 176.170 174.900 -0.131 0.000 1.146 190 G CA 0.985 46.158 45.100 0.121 0.000 0.769 190 G HN 0.633 nan 8.290 nan 0.000 0.547 191 Y N 1.210 121.304 120.300 -0.343 0.000 2.263 191 Y HA 0.112 4.662 4.550 0.000 0.000 0.292 191 Y C 2.516 178.352 175.900 -0.107 0.000 1.130 191 Y CA 0.469 58.200 58.100 -0.615 0.000 1.179 191 Y CB -0.213 38.018 38.460 -0.382 0.000 0.998 191 Y HN 0.177 nan 8.280 nan 0.000 0.532 192 I N 0.149 120.749 120.570 0.050 0.000 2.163 192 I HA -0.346 3.824 4.170 0.000 0.000 0.243 192 I C 1.992 178.223 176.117 0.190 0.000 1.085 192 I CA 1.816 63.227 61.300 0.186 0.000 1.347 192 I CB -0.456 37.733 38.000 0.315 0.000 1.044 192 I HN 0.116 nan 8.210 nan 0.000 0.408 193 D N -0.084 120.400 120.400 0.139 0.000 2.123 193 D HA -0.247 4.394 4.640 0.000 0.000 0.196 193 D C 1.917 178.246 176.300 0.048 0.000 0.992 193 D CA 1.366 55.431 54.000 0.108 0.000 0.833 193 D CB -0.403 40.454 40.800 0.096 0.000 0.954 193 D HN 0.389 nan 8.370 nan 0.000 0.455 194 Y N 1.167 121.360 120.300 -0.177 0.000 2.145 194 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 194 Y C 2.087 177.880 175.900 -0.179 0.000 1.145 194 Y CA 1.273 59.250 58.100 -0.205 0.000 1.148 194 Y CB -0.203 38.012 38.460 -0.408 0.000 0.981 194 Y HN -0.114 nan 8.280 nan 0.000 0.507 195 I N -0.582 119.820 120.570 -0.280 0.000 2.252 195 I HA -0.277 3.893 4.170 0.000 0.000 0.245 195 I C 2.492 178.554 176.117 -0.091 0.000 1.102 195 I CA 1.508 62.604 61.300 -0.340 0.000 1.385 195 I CB -1.489 36.187 38.000 -0.540 0.000 1.064 195 I HN 0.227 nan 8.210 nan 0.000 0.414 196 S N 1.071 116.852 115.700 0.134 0.000 2.359 196 S HA -0.222 4.248 4.470 0.000 0.000 0.223 196 S C 2.220 176.748 174.600 -0.120 0.000 1.039 196 S CA 1.754 60.015 58.200 0.102 0.000 1.042 196 S CB -0.342 62.892 63.200 0.057 0.000 0.915 196 S HN 0.572 nan 8.310 nan 0.000 0.439 197 A N 0.721 123.450 122.820 -0.151 0.000 1.972 197 A HA -0.044 4.276 4.320 0.000 0.000 0.219 197 A C 1.997 179.456 177.584 -0.208 0.000 1.169 197 A CA 1.161 53.084 52.037 -0.189 0.000 0.635 197 A CB -0.516 18.397 19.000 -0.145 0.000 0.810 197 A HN 0.383 nan 8.150 nan 0.000 0.446 198 L N -0.695 120.379 121.223 -0.248 0.000 2.056 198 L HA -0.094 4.246 4.340 0.000 0.000 0.207 198 L C 2.698 179.485 176.870 -0.140 0.000 1.078 198 L CA 1.859 56.563 54.840 -0.227 0.000 0.749 198 L CB -0.885 40.984 42.059 -0.316 0.000 0.901 198 L HN 0.334 nan 8.230 nan 0.000 0.433 199 V N -0.531 119.318 119.914 -0.107 0.000 2.427 199 V HA -0.154 3.966 4.120 0.000 0.000 0.248 199 V C 2.467 178.518 176.094 -0.071 0.000 1.051 199 V CA 1.872 64.151 62.300 -0.036 0.000 1.048 199 V CB -0.246 31.616 31.823 0.065 0.000 0.666 199 V HN 0.310 nan 8.190 nan 0.000 0.456 200 V N -1.137 118.621 119.914 -0.259 0.000 2.427 200 V HA -0.193 3.928 4.120 0.000 0.000 0.248 200 V C 2.519 178.552 176.094 -0.103 0.000 1.051 200 V CA 2.506 64.592 62.300 -0.358 0.000 1.048 200 V CB -1.079 30.291 31.823 -0.754 0.000 0.666 200 V HN 0.600 nan 8.190 nan 0.000 0.456 201 K N -0.040 120.296 120.400 -0.106 0.000 2.026 201 K HA -0.198 4.122 4.320 0.000 0.000 0.208 201 K C 2.381 178.971 176.600 -0.017 0.000 1.048 201 K CA 2.105 58.357 56.287 -0.058 0.000 0.929 201 K CB -0.223 32.234 32.500 -0.073 0.000 0.713 201 K HN 0.660 nan 8.250 nan 0.000 0.439 202 E N -0.187 120.005 120.200 -0.014 0.000 2.110 202 E HA -0.134 4.216 4.350 0.000 0.000 0.193 202 E C 1.994 178.625 176.600 0.051 0.000 0.988 202 E CA 1.024 57.431 56.400 0.013 0.000 0.804 202 E CB 0.135 29.839 29.700 0.007 0.000 0.745 202 E HN 0.188 nan 8.360 nan 0.000 0.458 203 S N 0.761 116.518 115.700 0.094 0.000 2.356 203 S HA -0.164 4.306 4.470 0.000 0.000 0.223 203 S C 2.136 176.812 174.600 0.127 0.000 1.032 203 S CA 1.343 59.637 58.200 0.156 0.000 1.005 203 S CB -0.287 63.104 63.200 0.319 0.000 0.867 203 S HN 0.430 nan 8.310 nan 0.000 0.449 204 I N 0.161 120.800 120.570 0.115 0.000 2.439 204 I HA -0.022 4.148 4.170 0.000 0.000 0.251 204 I C 2.227 178.374 176.117 0.050 0.000 1.139 204 I CA 1.501 62.849 61.300 0.080 0.000 1.438 204 I CB -0.433 37.602 38.000 0.059 0.000 1.085 204 I HN 0.225 nan 8.210 nan 0.000 0.427 205 E N 2.027 122.249 120.200 0.037 0.000 2.118 205 E HA -0.282 4.068 4.350 0.000 0.000 0.195 205 E C 1.857 178.473 176.600 0.027 0.000 0.992 205 E CA 1.950 58.364 56.400 0.024 0.000 0.804 205 E CB -0.190 29.518 29.700 0.014 0.000 0.741 205 E HN 0.691 nan 8.360 nan 0.000 0.458 206 N N -0.481 118.241 118.700 0.035 0.000 2.069 206 N HA -0.178 4.562 4.740 0.000 0.000 0.191 206 N C 1.927 177.452 175.510 0.024 0.000 1.031 206 N CA 1.428 54.495 53.050 0.028 0.000 0.852 206 N CB 0.037 38.545 38.487 0.036 0.000 1.018 206 N HN 0.010 nan 8.380 nan 0.000 0.423 207 V N 1.325 121.266 119.914 0.044 0.000 2.343 207 V HA -0.221 3.900 4.120 0.000 0.000 0.247 207 V C 2.257 178.372 176.094 0.035 0.000 1.051 207 V CA 1.572 63.903 62.300 0.051 0.000 1.036 207 V CB -0.491 31.404 31.823 0.120 0.000 0.654 207 V HN 0.265 nan 8.190 nan 0.000 0.451 208 R N -0.006 120.513 120.500 0.031 0.000 2.091 208 R HA -0.181 4.159 4.340 0.000 0.000 0.238 208 R C 2.291 178.599 176.300 0.013 0.000 1.136 208 R CA 1.857 57.969 56.100 0.020 0.000 0.959 208 R CB -0.376 29.934 30.300 0.016 0.000 0.856 208 R HN 0.519 nan 8.270 nan 0.000 0.437 209 N N 0.597 119.304 118.700 0.012 0.000 2.120 209 N HA -0.146 4.595 4.740 0.000 0.000 0.188 209 N C 1.459 176.971 175.510 0.002 0.000 1.024 209 N CA 1.350 54.405 53.050 0.007 0.000 0.852 209 N CB -0.083 38.407 38.487 0.006 0.000 1.003 209 N HN 0.171 nan 8.380 nan 0.000 0.424 210 K N 0.195 120.593 120.400 -0.004 0.000 2.097 210 K HA -0.070 4.250 4.320 0.000 0.000 0.206 210 K C 1.848 178.443 176.600 -0.010 0.000 1.049 210 K CA 0.506 56.783 56.287 -0.016 0.000 0.933 210 K CB -0.197 32.284 32.500 -0.032 0.000 0.717 210 K HN 0.040 nan 8.250 nan 0.000 0.442 211 L N 1.752 122.975 121.223 -0.000 0.000 2.017 211 L HA -0.185 4.156 4.340 0.000 0.000 0.208 211 L C 2.149 179.025 176.870 0.010 0.000 1.073 211 L CA 1.862 56.705 54.840 0.005 0.000 0.745 211 L CB -0.518 41.547 42.059 0.010 0.000 0.894 211 L HN 0.197 nan 8.230 nan 0.000 0.432 212 E N -0.452 119.754 120.200 0.011 0.000 2.070 212 E HA -0.256 4.094 4.350 0.000 0.000 0.197 212 E C 2.176 178.792 176.600 0.026 0.000 1.004 212 E CA 1.799 58.208 56.400 0.016 0.000 0.805 212 E CB -0.086 29.622 29.700 0.013 0.000 0.744 212 E HN 0.526 nan 8.360 nan 0.000 0.451 213 I N 1.277 121.860 120.570 0.022 0.000 2.179 213 I HA -0.257 3.913 4.170 0.000 0.000 0.242 213 I C 2.532 178.686 176.117 0.062 0.000 1.088 213 I CA 1.290 62.610 61.300 0.034 0.000 1.357 213 I CB -1.076 36.926 38.000 0.003 0.000 1.051 213 I HN 0.168 nan 8.210 nan 0.000 0.409 214 K N 0.672 121.094 120.400 0.037 0.000 2.057 214 K HA -0.146 4.174 4.320 0.000 0.000 0.207 214 K C 2.071 178.733 176.600 0.104 0.000 1.049 214 K CA 1.753 58.076 56.287 0.060 0.000 0.931 214 K CB -0.263 32.247 32.500 0.017 0.000 0.714 214 K HN 0.308 nan 8.250 nan 0.000 0.440 215 T N 1.341 115.931 114.554 0.060 0.000 2.652 215 T HA -0.195 4.155 4.350 0.000 0.000 0.267 215 T C 1.891 176.626 174.700 0.058 0.000 1.039 215 T CA 1.493 63.620 62.100 0.045 0.000 1.153 215 T CB -0.194 68.686 68.868 0.021 0.000 0.863 215 T HN 0.375 nan 8.240 nan 0.000 0.428 216 Q N -0.333 119.507 119.800 0.066 0.000 2.077 216 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 216 Q C 2.137 178.188 176.000 0.085 0.000 0.989 216 Q CA 1.732 57.573 55.803 0.063 0.000 0.853 216 Q CB -0.300 28.478 28.738 0.067 0.000 0.907 216 Q HN 0.565 nan 8.270 nan 0.000 0.418 217 F N 1.469 121.413 119.950 -0.010 0.000 2.051 217 F HA -0.198 4.329 4.527 0.000 0.000 0.296 217 F C 2.176 177.970 175.800 -0.009 0.000 1.122 217 F CA 1.707 59.701 58.000 -0.009 0.000 1.201 217 F CB -0.149 38.845 39.000 -0.010 0.000 0.978 217 F HN 0.076 nan 8.300 nan 0.000 0.472 218 E N 0.646 120.918 120.200 0.119 0.000 2.153 218 E HA -0.257 4.093 4.350 0.000 0.000 0.194 218 E C 2.086 178.630 176.600 -0.094 0.000 0.988 218 E CA 1.273 57.667 56.400 -0.009 0.000 0.811 218 E CB -0.433 29.325 29.700 0.095 0.000 0.746 218 E HN 0.519 nan 8.360 nan 0.000 0.466 219 K N 1.300 121.665 120.400 -0.059 0.000 2.001 219 K HA -0.149 4.171 4.320 0.000 0.000 0.208 219 K C 1.952 178.493 176.600 -0.098 0.000 1.048 219 K CA 1.458 57.710 56.287 -0.058 0.000 0.932 219 K CB 0.039 32.522 32.500 -0.028 0.000 0.715 219 K HN -0.019 nan 8.250 nan 0.000 0.437 220 E N 0.053 120.175 120.200 -0.131 0.000 2.152 220 E HA -0.115 4.235 4.350 0.000 0.000 0.192 220 E C 2.002 178.478 176.600 -0.206 0.000 0.983 220 E CA 0.628 56.942 56.400 -0.143 0.000 0.818 220 E CB 0.208 29.831 29.700 -0.128 0.000 0.758 220 E HN 0.164 nan 8.360 nan 0.000 0.467 221 K N 0.688 120.880 120.400 -0.346 0.000 2.097 221 K HA -0.119 4.201 4.320 0.000 0.000 0.205 221 K C 2.168 178.650 176.600 -0.197 0.000 1.050 221 K CA 0.438 56.506 56.287 -0.364 0.000 0.938 221 K CB -0.236 31.896 32.500 -0.614 0.000 0.718 221 K HN 0.106 nan 8.250 nan 0.000 0.442 222 L N 1.160 122.292 121.223 -0.152 0.000 2.017 222 L HA -0.110 4.230 4.340 0.000 0.000 0.208 222 L C 2.205 179.034 176.870 -0.068 0.000 1.073 222 L CA 2.075 56.865 54.840 -0.084 0.000 0.745 222 L CB -0.914 41.110 42.059 -0.057 0.000 0.894 222 L HN 0.123 nan 8.230 nan 0.000 0.432 223 A N -1.150 121.627 122.820 -0.071 0.000 1.917 223 A HA -0.319 4.001 4.320 0.000 0.000 0.219 223 A C 2.343 179.895 177.584 -0.053 0.000 1.182 223 A CA 2.148 54.153 52.037 -0.053 0.000 0.633 223 A CB -0.755 18.214 19.000 -0.052 0.000 0.819 223 A HN 0.687 nan 8.150 nan 0.000 0.448 224 Q N -0.859 118.897 119.800 -0.072 0.000 2.049 224 Q HA -0.192 4.148 4.340 0.000 0.000 0.198 224 Q C 1.240 177.209 176.000 -0.052 0.000 0.971 224 Q CA 1.598 57.362 55.803 -0.064 0.000 0.833 224 Q CB -0.163 28.523 28.738 -0.086 0.000 0.896 224 Q HN 0.589 nan 8.270 nan 0.000 0.434 225 D N 0.147 120.512 120.400 -0.058 0.000 2.178 225 D HA -0.127 4.514 4.640 0.000 0.000 0.201 225 D C 1.908 178.191 176.300 -0.028 0.000 0.980 225 D CA 0.903 54.879 54.000 -0.040 0.000 0.842 225 D CB -0.017 40.759 40.800 -0.040 0.000 0.948 225 D HN 0.250 nan 8.370 nan 0.000 0.472 226 R N 0.062 120.545 120.500 -0.029 0.000 2.092 226 R HA -0.021 4.319 4.340 0.000 0.000 0.231 226 R C 2.145 178.434 176.300 -0.019 0.000 1.119 226 R CA 0.521 56.609 56.100 -0.021 0.000 0.970 226 R CB -0.005 30.284 30.300 -0.019 0.000 0.864 226 R HN 0.173 nan 8.270 nan 0.000 0.440 227 I N 1.356 121.913 120.570 -0.022 0.000 2.252 227 I HA -0.209 3.961 4.170 0.000 0.000 0.245 227 I C 2.144 178.251 176.117 -0.017 0.000 1.102 227 I CA 1.388 62.677 61.300 -0.019 0.000 1.385 227 I CB -0.705 37.283 38.000 -0.020 0.000 1.064 227 I HN 0.139 nan 8.210 nan 0.000 0.414 228 K N -0.001 120.387 120.400 -0.019 0.000 2.063 228 K HA -0.169 4.151 4.320 0.000 0.000 0.208 228 K C 2.194 178.786 176.600 -0.013 0.000 1.048 228 K CA 1.468 57.746 56.287 -0.016 0.000 0.928 228 K CB -0.023 32.467 32.500 -0.018 0.000 0.713 228 K HN 0.183 nan 8.250 nan 0.000 0.442 229 M N 0.434 120.026 119.600 -0.013 0.000 2.200 229 M HA -0.144 4.336 4.480 0.000 0.000 0.265 229 M C 2.175 178.468 176.300 -0.011 0.000 1.066 229 M CA 1.133 56.427 55.300 -0.011 0.000 1.127 229 M CB -0.186 32.408 32.600 -0.010 0.000 1.379 229 M HN 0.069 nan 8.290 nan 0.000 0.420 230 K N 0.842 121.235 120.400 -0.012 0.000 2.009 230 K HA -0.198 4.123 4.320 0.000 0.000 0.210 230 K C 1.540 178.133 176.600 -0.011 0.000 1.049 230 K CA 1.539 57.820 56.287 -0.011 0.000 0.929 230 K CB -0.354 32.139 32.500 -0.011 0.000 0.714 230 K HN 0.265 nan 8.250 nan 0.000 0.440 231 N N 1.107 119.801 118.700 -0.011 0.000 2.060 231 N HA -0.196 4.544 4.740 0.000 0.000 0.195 231 N C 1.836 177.340 175.510 -0.011 0.000 1.028 231 N CA 1.191 54.235 53.050 -0.011 0.000 0.861 231 N CB -0.337 38.144 38.487 -0.010 0.000 1.029 231 N HN 0.263 nan 8.380 nan 0.000 0.428 232 Q N 0.294 120.088 119.800 -0.011 0.000 2.061 232 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 232 Q C 2.215 178.208 176.000 -0.012 0.000 0.984 232 Q CA 0.819 56.615 55.803 -0.011 0.000 0.846 232 Q CB -0.662 28.070 28.738 -0.010 0.000 0.902 232 Q HN 0.356 nan 8.270 nan 0.000 0.421 233 L N 1.512 122.728 121.223 -0.012 0.000 2.012 233 L HA -0.196 4.144 4.340 0.000 0.000 0.210 233 L C 1.551 178.412 176.870 -0.016 0.000 1.073 233 L CA 2.058 56.891 54.840 -0.012 0.000 0.748 233 L CB -0.696 41.356 42.059 -0.011 0.000 0.891 233 L HN 0.061 nan 8.230 nan 0.000 0.431 234 D N 0.109 120.499 120.400 -0.017 0.000 2.133 234 D HA -0.216 4.424 4.640 0.000 0.000 0.195 234 D C 2.182 178.466 176.300 -0.027 0.000 0.997 234 D CA 1.729 55.716 54.000 -0.021 0.000 0.840 234 D CB -0.339 40.451 40.800 -0.018 0.000 0.947 234 D HN 0.555 nan 8.370 nan 0.000 0.452 235 A N 0.635 123.443 122.820 -0.020 0.000 1.930 235 A HA -0.155 4.165 4.320 0.000 0.000 0.217 235 A C 1.976 179.547 177.584 -0.022 0.000 1.175 235 A CA 1.230 53.256 52.037 -0.019 0.000 0.627 235 A CB -0.376 18.617 19.000 -0.012 0.000 0.815 235 A HN 0.098 nan 8.150 nan 0.000 0.443 236 N N 0.149 118.838 118.700 -0.019 0.000 2.188 236 N HA -0.058 4.683 4.740 0.000 0.000 0.184 236 N C 1.517 177.016 175.510 -0.018 0.000 1.018 236 N CA 1.230 54.272 53.050 -0.014 0.000 0.858 236 N CB -0.430 38.051 38.487 -0.010 0.000 0.989 236 N HN 0.557 nan 8.380 nan 0.000 0.426 237 I N 0.775 121.326 120.570 -0.031 0.000 2.179 237 I HA -0.269 3.901 4.170 0.000 0.000 0.242 237 I C 2.302 178.366 176.117 -0.087 0.000 1.088 237 I CA 0.993 62.266 61.300 -0.045 0.000 1.357 237 I CB -0.128 37.847 38.000 -0.043 0.000 1.051 237 I HN 0.068 nan 8.210 nan 0.000 0.409 238 Q N 0.419 120.150 119.800 -0.116 0.000 2.061 238 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 238 Q C 2.241 178.073 176.000 -0.280 0.000 0.984 238 Q CA 1.717 57.375 55.803 -0.242 0.000 0.846 238 Q CB -0.519 28.107 28.738 -0.186 0.000 0.902 238 Q HN 0.450 nan 8.270 nan 0.000 0.421 239 R N -0.218 120.250 120.500 -0.054 0.000 2.081 239 R HA -0.145 4.195 4.340 0.000 0.000 0.235 239 R C 2.148 178.546 176.300 0.162 0.000 1.131 239 R CA 1.094 57.279 56.100 0.142 0.000 0.960 239 R CB -0.352 29.999 30.300 0.086 0.000 0.856 239 R HN 0.191 nan 8.270 nan 0.000 0.436 240 L N 1.738 122.989 121.223 0.047 0.000 2.083 240 L HA -0.133 4.207 4.340 0.000 0.000 0.209 240 L C 1.803 178.686 176.870 0.022 0.000 1.083 240 L CA 1.662 56.531 54.840 0.048 0.000 0.752 240 L CB -0.998 41.069 42.059 0.014 0.000 0.899 240 L HN 0.277 nan 8.230 nan 0.000 0.433 241 N N -0.810 117.852 118.700 -0.062 0.000 2.036 241 N HA -0.270 4.470 4.740 0.000 0.000 0.195 241 N C 1.988 177.505 175.510 0.010 0.000 1.037 241 N CA 2.029 55.027 53.050 -0.087 0.000 0.855 241 N CB -0.334 38.008 38.487 -0.242 0.000 1.033 241 N HN 0.538 nan 8.380 nan 0.000 0.423 242 Y N 0.615 120.897 120.300 -0.030 0.000 2.293 242 Y HA -0.066 4.484 4.550 0.000 0.000 0.291 242 Y C 2.802 178.568 175.900 -0.223 0.000 1.137 242 Y CA 0.196 58.173 58.100 -0.205 0.000 1.202 242 Y CB -0.022 38.194 38.460 -0.407 0.000 0.990 242 Y HN 0.039 nan 8.280 nan 0.000 0.537 243 S N 0.622 116.409 115.700 0.144 0.000 2.365 243 S HA -0.231 4.239 4.470 0.000 0.000 0.225 243 S C 1.954 176.582 174.600 0.046 0.000 1.039 243 S CA 1.482 59.758 58.200 0.128 0.000 1.033 243 S CB -0.624 62.672 63.200 0.160 0.000 0.887 243 S HN 0.299 nan 8.310 nan 0.000 0.447 244 L N 2.051 123.298 121.223 0.039 0.000 1.990 244 L HA -0.169 4.171 4.340 0.000 0.000 0.213 244 L C 1.691 178.562 176.870 0.001 0.000 1.072 244 L CA 2.037 56.888 54.840 0.017 0.000 0.755 244 L CB -0.989 41.079 42.059 0.015 0.000 0.889 244 L HN 0.129 nan 8.230 nan 0.000 0.432 245 D N -0.717 119.682 120.400 -0.001 0.000 2.117 245 D HA -0.174 4.466 4.640 0.000 0.000 0.197 245 D C 2.226 178.492 176.300 -0.057 0.000 0.987 245 D CA 1.819 55.803 54.000 -0.026 0.000 0.829 245 D CB -0.126 40.657 40.800 -0.029 0.000 0.961 245 D HN 0.446 nan 8.370 nan 0.000 0.460 246 I N 0.478 120.997 120.570 -0.085 0.000 2.315 246 I HA -0.199 3.971 4.170 0.000 0.000 0.248 246 I C 2.390 178.485 176.117 -0.037 0.000 1.117 246 I CA 0.779 62.029 61.300 -0.084 0.000 1.404 246 I CB -0.250 37.676 38.000 -0.123 0.000 1.071 246 I HN -0.053 nan 8.210 nan 0.000 0.419 247 A N 1.286 124.095 122.820 -0.018 0.000 1.892 247 A HA -0.252 4.068 4.320 0.000 0.000 0.218 247 A C 2.145 179.718 177.584 -0.019 0.000 1.188 247 A CA 2.192 54.223 52.037 -0.011 0.000 0.631 247 A CB -0.723 18.275 19.000 -0.002 0.000 0.822 247 A HN 0.422 nan 8.150 nan 0.000 0.447 248 N N 0.135 118.823 118.700 -0.020 0.000 2.106 248 N HA -0.081 4.659 4.740 0.000 0.000 0.188 248 N C 1.934 177.430 175.510 -0.024 0.000 1.029 248 N CA 1.604 54.642 53.050 -0.020 0.000 0.848 248 N CB -0.637 37.839 38.487 -0.018 0.000 1.007 248 N HN 0.453 nan 8.380 nan 0.000 0.423 249 A N 0.735 123.536 122.820 -0.031 0.000 2.019 249 A HA 0.039 4.359 4.320 0.000 0.000 0.219 249 A C 2.079 179.646 177.584 -0.027 0.000 1.164 249 A CA 1.748 53.765 52.037 -0.032 0.000 0.644 249 A CB -0.481 18.493 19.000 -0.044 0.000 0.805 249 A HN 0.323 nan 8.150 nan 0.000 0.449 250 A N -1.643 121.162 122.820 -0.026 0.000 2.251 250 A HA 0.423 4.743 4.320 0.000 0.000 0.209 250 A C 1.702 179.273 177.584 -0.022 0.000 1.187 250 A CA 1.063 53.087 52.037 -0.021 0.000 0.823 250 A CB -0.971 18.018 19.000 -0.017 0.000 0.846 250 A HN 1.856 nan 8.150 nan 0.000 0.486 251 G N -0.299 108.487 108.800 -0.023 0.000 2.221 251 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 251 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 251 G C -0.013 174.869 174.900 -0.030 0.000 1.041 251 G CA 0.477 45.563 45.100 -0.023 0.000 0.807 251 G HN 0.567 nan 8.290 nan 0.000 0.502 252 I N 0.002 120.553 120.570 -0.032 0.000 2.313 252 I HA 0.274 4.444 4.170 0.000 0.000 0.286 252 I C 1.343 177.436 176.117 -0.041 0.000 1.091 252 I CA -0.559 60.715 61.300 -0.044 0.000 1.216 252 I CB 0.956 38.929 38.000 -0.044 0.000 1.434 252 I HN 0.037 nan 8.210 nan 0.000 0.487 253 K N 3.872 124.247 120.400 -0.043 0.000 2.168 253 K HA 0.166 4.486 4.320 0.000 0.000 0.201 253 K C 0.405 176.980 176.600 -0.041 0.000 1.049 253 K CA 0.598 56.865 56.287 -0.033 0.000 0.974 253 K CB 0.281 32.767 32.500 -0.024 0.000 0.792 253 K HN 0.400 nan 8.250 nan 0.000 0.463 254 K N 1.583 121.944 120.400 -0.065 0.000 2.098 254 K HA 0.254 4.574 4.320 0.000 0.000 0.258 254 K C -2.673 173.832 176.600 -0.157 0.000 0.973 254 K CA -2.242 53.995 56.287 -0.084 0.000 0.898 254 K CB 0.934 33.389 32.500 -0.075 0.000 1.057 254 K HN -0.202 nan 8.250 nan 0.000 0.447 255 P HA -0.084 nan 4.420 nan 0.000 0.264 255 P C -0.566 176.451 177.300 -0.473 0.000 1.183 255 P CA -0.064 62.932 63.100 -0.173 0.000 0.763 255 P CB 0.374 32.070 31.700 -0.006 0.000 0.807 256 V N 5.195 124.928 119.914 -0.302 0.000 2.637 256 V HA 0.063 4.183 4.120 0.000 0.000 0.296 256 V C 0.173 176.088 176.094 -0.298 0.000 1.046 256 V CA 0.654 62.759 62.300 -0.326 0.000 1.066 256 V CB -0.632 31.117 31.823 -0.122 0.000 0.968 256 V HN 0.448 nan 8.190 nan 0.000 0.483 267 P HA 0.029 nan 4.420 nan 0.000 0.222 267 P C 0.650 177.898 177.300 -0.087 0.000 1.153 267 P CA 0.710 63.791 63.100 -0.032 0.000 0.798 267 P CB 0.905 32.587 31.700 -0.030 0.000 0.796 268 D N -0.880 119.439 120.400 -0.134 0.000 2.290 268 D HA 0.073 4.713 4.640 0.000 0.000 0.224 268 D C 0.070 176.061 176.300 -0.516 0.000 0.967 268 D CA 0.851 54.616 54.000 -0.392 0.000 0.893 268 D CB 0.079 40.566 40.800 -0.521 0.000 1.037 268 D HN 0.189 nan 8.370 nan 0.000 0.477 269 F N 0.988 120.959 119.950 0.035 0.000 2.434 269 F HA 0.232 4.760 4.527 0.000 0.000 0.367 269 F C 0.359 176.177 175.800 0.029 0.000 1.093 269 F CA -0.688 57.339 58.000 0.045 0.000 1.085 269 F CB 1.710 40.747 39.000 0.062 0.000 1.322 269 F HN -0.323 nan 8.300 nan 0.000 0.452 270 S N 2.593 118.381 115.700 0.147 0.000 2.549 270 S HA 0.233 4.703 4.470 0.000 0.000 0.283 270 S C 0.617 175.273 174.600 0.095 0.000 1.320 270 S CA 0.077 58.332 58.200 0.092 0.000 1.058 270 S CB 0.406 63.638 63.200 0.053 0.000 0.882 270 S HN 0.663 nan 8.310 nan 0.000 0.498 271 I N 3.693 124.302 120.570 0.066 0.000 4.526 271 I HA 0.107 4.277 4.170 0.000 0.000 0.330 271 I C 1.694 177.822 176.117 0.018 0.000 1.323 271 I CA 0.336 61.664 61.300 0.046 0.000 1.218 271 I CB 0.230 38.258 38.000 0.045 0.000 1.233 271 I HN 0.672 nan 8.210 nan 0.000 0.430 272 S N 0.808 116.519 115.700 0.018 0.000 2.399 272 S HA -0.179 4.291 4.470 0.000 0.000 0.231 272 S C 1.849 176.445 174.600 -0.006 0.000 1.022 272 S CA 1.453 59.655 58.200 0.003 0.000 0.983 272 S CB -0.454 62.756 63.200 0.017 0.000 0.803 272 S HN 0.467 nan 8.310 nan 0.000 0.480 273 L N 1.852 123.079 121.223 0.008 0.000 2.275 273 L HA 0.231 4.571 4.340 0.000 0.000 0.215 273 L C 0.907 177.771 176.870 -0.009 0.000 1.119 273 L CA 1.237 56.082 54.840 0.008 0.000 0.790 273 L CB -1.281 40.789 42.059 0.019 0.000 0.919 273 L HN 0.442 nan 8.230 nan 0.000 0.443 274 G N -2.221 106.569 108.800 -0.016 0.000 2.733 274 G HA2 -0.047 3.913 3.960 0.000 0.000 0.686 274 G HA3 -0.047 3.913 3.960 0.000 0.000 0.686 274 G C 0.598 175.491 174.900 -0.012 0.000 1.373 274 G CA -0.162 44.922 45.100 -0.027 0.000 0.838 274 G HN 0.747 nan 8.290 nan 0.000 0.588 275 A N 0.141 122.953 122.820 -0.013 0.000 1.940 275 A HA -0.006 4.314 4.320 0.000 0.000 0.219 275 A C 2.082 179.664 177.584 -0.003 0.000 1.176 275 A CA 2.574 54.607 52.037 -0.006 0.000 0.631 275 A CB -0.371 18.623 19.000 -0.010 0.000 0.814 275 A HN 0.784 nan 8.150 nan 0.000 0.446 276 D N -0.344 120.053 120.400 -0.006 0.000 2.097 276 D HA -0.078 4.562 4.640 0.000 0.000 0.195 276 D C 2.147 178.449 176.300 0.004 0.000 0.989 276 D CA 1.600 55.600 54.000 -0.001 0.000 0.827 276 D CB -0.733 40.067 40.800 -0.000 0.000 0.966 276 D HN 0.402 nan 8.370 nan 0.000 0.456 277 G N 0.799 109.603 108.800 0.005 0.000 2.433 277 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 277 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 277 G C 1.845 176.751 174.900 0.010 0.000 1.186 277 G CA 0.389 45.495 45.100 0.010 0.000 0.779 277 G HN 0.264 nan 8.290 nan 0.000 0.543 278 I N 0.518 121.094 120.570 0.010 0.000 2.248 278 I HA -0.218 3.952 4.170 0.000 0.000 0.248 278 I C 2.703 178.826 176.117 0.009 0.000 1.107 278 I CA 1.434 62.742 61.300 0.013 0.000 1.373 278 I CB -0.164 37.846 38.000 0.017 0.000 1.055 278 I HN 0.280 nan 8.210 nan 0.000 0.418 279 E N 0.799 121.002 120.200 0.006 0.000 2.077 279 E HA -0.292 4.058 4.350 0.000 0.000 0.193 279 E C 2.269 178.870 176.600 0.002 0.000 0.989 279 E CA 1.348 57.750 56.400 0.003 0.000 0.800 279 E CB 0.077 29.778 29.700 0.002 0.000 0.746 279 E HN 0.247 nan 8.360 nan 0.000 0.452 280 R N 1.228 121.730 120.500 0.004 0.000 2.093 280 R HA -0.061 4.279 4.340 0.000 0.000 0.224 280 R C 2.216 178.518 176.300 0.004 0.000 1.101 280 R CA 1.670 57.772 56.100 0.004 0.000 0.979 280 R CB -0.227 30.076 30.300 0.005 0.000 0.877 280 R HN -0.042 nan 8.270 nan 0.000 0.441 281 K N 0.220 120.623 120.400 0.006 0.000 2.044 281 K HA -0.153 4.167 4.320 0.000 0.000 0.210 281 K C 1.950 178.551 176.600 0.002 0.000 1.049 281 K CA 1.713 58.004 56.287 0.006 0.000 0.927 281 K CB -0.344 32.162 32.500 0.010 0.000 0.713 281 K HN 0.276 nan 8.250 nan 0.000 0.443 282 L N 1.209 122.433 121.223 0.001 0.000 2.012 282 L HA -0.239 4.101 4.340 0.000 0.000 0.210 282 L C 2.503 179.369 176.870 -0.007 0.000 1.073 282 L CA 2.363 57.200 54.840 -0.004 0.000 0.748 282 L CB -0.525 41.530 42.059 -0.006 0.000 0.891 282 L HN 0.474 nan 8.230 nan 0.000 0.431 283 E N 0.014 120.212 120.200 -0.004 0.000 2.152 283 E HA -0.222 4.128 4.350 0.000 0.000 0.192 283 E C 2.138 178.736 176.600 -0.004 0.000 0.983 283 E CA 1.103 57.499 56.400 -0.005 0.000 0.818 283 E CB -0.314 29.383 29.700 -0.003 0.000 0.758 283 E HN 0.566 nan 8.360 nan 0.000 0.467 284 I N 1.352 121.921 120.570 -0.003 0.000 2.179 284 I HA -0.241 3.929 4.170 0.000 0.000 0.242 284 I C 2.405 178.520 176.117 -0.004 0.000 1.088 284 I CA 1.524 62.823 61.300 -0.002 0.000 1.357 284 I CB -0.221 37.779 38.000 -0.000 0.000 1.051 284 I HN 0.210 nan 8.210 nan 0.000 0.409 285 E N 0.663 120.860 120.200 -0.005 0.000 2.106 285 E HA -0.234 4.116 4.350 0.000 0.000 0.192 285 E C 2.118 178.712 176.600 -0.010 0.000 0.984 285 E CA 1.032 57.427 56.400 -0.007 0.000 0.806 285 E CB -0.053 29.642 29.700 -0.008 0.000 0.750 285 E HN 0.445 nan 8.360 nan 0.000 0.458 286 K N 0.529 120.922 120.400 -0.011 0.000 2.211 286 K HA -0.064 4.256 4.320 0.000 0.000 0.203 286 K C 1.929 178.523 176.600 -0.010 0.000 1.050 286 K CA 0.993 57.273 56.287 -0.013 0.000 0.945 286 K CB 0.022 32.514 32.500 -0.014 0.000 0.732 286 K HN 0.023 nan 8.250 nan 0.000 0.451 287 A N 0.895 123.711 122.820 -0.007 0.000 2.119 287 A HA 0.034 4.354 4.320 0.000 0.000 0.216 287 A C 0.706 178.287 177.584 -0.006 0.000 1.152 287 A CA 0.086 52.120 52.037 -0.006 0.000 0.708 287 A CB 0.062 19.059 19.000 -0.005 0.000 0.805 287 A HN 0.016 nan 8.150 nan 0.000 0.460 288 V N 1.314 121.224 119.914 -0.006 0.000 2.509 288 V HA 0.005 4.125 4.120 0.000 0.000 0.297 288 V C 1.428 177.518 176.094 -0.006 0.000 1.014 288 V CA 1.238 63.535 62.300 -0.006 0.000 1.127 288 V CB 0.653 32.473 31.823 -0.006 0.000 0.925 288 V HN 0.543 nan 8.190 nan 0.000 0.480 289 T N 2.527 117.078 114.554 -0.005 0.000 3.046 289 T HA 0.050 4.400 4.350 0.000 0.000 0.242 289 T C 0.412 175.109 174.700 -0.005 0.000 1.018 289 T CA 0.471 62.568 62.100 -0.005 0.000 1.131 289 T CB 0.099 68.964 68.868 -0.004 0.000 0.904 289 T HN 0.772 nan 8.240 nan 0.000 0.459 290 D N 1.534 121.931 120.400 -0.004 0.000 2.505 290 D HA 0.275 4.915 4.640 0.000 0.000 0.250 290 D C 1.274 177.571 176.300 -0.004 0.000 1.164 290 D CA -0.624 53.373 54.000 -0.004 0.000 0.870 290 D CB 1.569 42.367 40.800 -0.002 0.000 1.160 290 D HN 0.010 nan 8.370 nan 0.000 0.549 291 V N 2.534 122.446 119.914 -0.005 0.000 2.688 291 V HA -0.099 4.021 4.120 0.000 0.000 0.256 291 V C 2.077 178.169 176.094 -0.003 0.000 1.084 291 V CA 1.697 63.994 62.300 -0.005 0.000 1.103 291 V CB -1.299 30.520 31.823 -0.007 0.000 0.688 291 V HN 0.543 nan 8.190 nan 0.000 0.480 292 A N 1.532 124.351 122.820 -0.002 0.000 2.066 292 A HA -0.125 4.196 4.320 0.000 0.000 0.218 292 A C 2.225 179.809 177.584 0.000 0.000 1.157 292 A CA 1.243 53.280 52.037 0.001 0.000 0.670 292 A CB -0.430 18.572 19.000 0.003 0.000 0.804 292 A HN 0.827 nan 8.150 nan 0.000 0.453 293 E N 0.085 120.284 120.200 -0.001 0.000 2.110 293 E HA -0.122 4.229 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 1.290 57.689 56.400 -0.002 0.000 0.804 293 E CB -0.389 29.309 29.700 -0.003 0.000 0.745 293 E HN 0.529 nan 8.360 nan 0.000 0.458 294 L N 0.283 121.504 121.223 -0.002 0.000 2.592 294 L HA 0.187 4.527 4.340 0.000 0.000 0.227 294 L C 0.738 177.607 176.870 -0.001 0.000 1.127 294 L CA -0.158 54.681 54.840 -0.002 0.000 0.884 294 L CB -0.001 42.057 42.059 -0.001 0.000 1.065 294 L HN 0.170 nan 8.230 nan 0.000 0.457 295 N N 0.073 118.772 118.700 -0.000 0.000 2.569 295 N HA 0.151 4.891 4.740 0.000 0.000 0.254 295 N C 0.840 176.352 175.510 0.004 0.000 1.004 295 N CA 0.052 53.103 53.050 0.002 0.000 0.904 295 N CB 2.053 40.541 38.487 0.001 0.000 1.165 295 N HN 0.041 nan 8.380 nan 0.000 0.513 296 G N 2.094 110.896 108.800 0.003 0.000 2.440 296 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 296 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 296 G C 1.174 176.081 174.900 0.013 0.000 1.154 296 G CA 0.489 45.592 45.100 0.005 0.000 0.767 296 G HN 0.546 nan 8.290 nan 0.000 0.552 297 E N 0.352 120.560 120.200 0.014 0.000 2.070 297 E HA -0.114 4.236 4.350 0.000 0.000 0.197 297 E C 2.689 179.303 176.600 0.023 0.000 1.004 297 E CA 0.887 57.298 56.400 0.019 0.000 0.805 297 E CB -0.302 29.407 29.700 0.015 0.000 0.744 297 E HN 0.474 nan 8.360 nan 0.000 0.451 298 L N 0.078 121.310 121.223 0.016 0.000 2.093 298 L HA -0.138 4.202 4.340 0.000 0.000 0.208 298 L C 2.738 179.623 176.870 0.025 0.000 1.085 298 L CA 0.921 55.770 54.840 0.015 0.000 0.755 298 L CB -0.344 41.719 42.059 0.006 0.000 0.904 298 L HN 0.021 nan 8.230 nan 0.000 0.435 299 R N -0.017 120.498 120.500 0.025 0.000 2.105 299 R HA -0.144 4.196 4.340 0.000 0.000 0.239 299 R C 1.983 178.323 176.300 0.066 0.000 1.135 299 R CA 1.398 57.517 56.100 0.032 0.000 0.967 299 R CB -0.468 29.840 30.300 0.013 0.000 0.861 299 R HN 0.410 nan 8.270 nan 0.000 0.442 300 N N 0.630 119.371 118.700 0.068 0.000 2.216 300 N HA -0.067 4.673 4.740 0.000 0.000 0.183 300 N C 1.679 177.269 175.510 0.132 0.000 1.017 300 N CA 1.026 54.148 53.050 0.119 0.000 0.861 300 N CB -0.129 38.409 38.487 0.085 0.000 0.986 300 N HN 0.154 nan 8.380 nan 0.000 0.428 301 R N 0.237 120.781 120.500 0.075 0.000 2.120 301 R HA -0.012 4.328 4.340 0.000 0.000 0.234 301 R C 1.900 178.226 176.300 0.044 0.000 1.123 301 R CA 0.770 56.900 56.100 0.049 0.000 0.975 301 R CB -0.024 30.291 30.300 0.024 0.000 0.866 301 R HN 0.201 nan 8.270 nan 0.000 0.446 302 Q N -0.167 119.669 119.800 0.060 0.000 2.079 302 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 302 Q C 1.764 177.822 176.000 0.096 0.000 0.974 302 Q CA 1.534 57.373 55.803 0.059 0.000 0.840 302 Q CB -0.342 28.431 28.738 0.059 0.000 0.898 302 Q HN 0.366 nan 8.270 nan 0.000 0.430 303 Y N 0.952 121.253 120.300 0.002 0.000 2.097 303 Y HA -0.267 4.284 4.550 0.000 0.000 0.282 303 Y C 2.125 178.030 175.900 0.008 0.000 1.152 303 Y CA 1.622 59.725 58.100 0.004 0.000 1.136 303 Y CB -0.708 37.755 38.460 0.005 0.000 0.975 303 Y HN 0.162 nan 8.280 nan 0.000 0.498 304 L N -0.458 120.683 121.223 -0.135 0.000 2.042 304 L HA -0.184 4.157 4.340 0.000 0.000 0.210 304 L C 2.311 179.090 176.870 -0.152 0.000 1.076 304 L CA 1.795 56.509 54.840 -0.209 0.000 0.749 304 L CB -0.925 41.097 42.059 -0.062 0.000 0.893 304 L HN 0.163 nan 8.230 nan 0.000 0.432 305 V N -0.498 119.372 119.914 -0.073 0.000 2.427 305 V HA -0.267 3.853 4.120 0.000 0.000 0.248 305 V C 2.447 178.505 176.094 -0.061 0.000 1.051 305 V CA 1.944 64.215 62.300 -0.048 0.000 1.048 305 V CB -0.628 31.182 31.823 -0.021 0.000 0.666 305 V HN 0.504 nan 8.190 nan 0.000 0.456 306 E N -0.508 119.652 120.200 -0.068 0.000 2.077 306 E HA -0.232 4.118 4.350 0.000 0.000 0.193 306 E C 2.401 178.939 176.600 -0.103 0.000 0.989 306 E CA 1.102 57.471 56.400 -0.053 0.000 0.800 306 E CB -0.129 29.577 29.700 0.010 0.000 0.746 306 E HN 0.493 nan 8.360 nan 0.000 0.452 307 Q N 0.096 119.758 119.800 -0.229 0.000 2.123 307 Q HA -0.095 4.245 4.340 0.000 0.000 0.199 307 Q C 2.205 178.127 176.000 -0.130 0.000 0.966 307 Q CA 0.753 56.417 55.803 -0.233 0.000 0.845 307 Q CB -0.173 28.307 28.738 -0.430 0.000 0.907 307 Q HN 0.219 nan 8.270 nan 0.000 0.439 308 L N 0.346 121.502 121.223 -0.111 0.000 2.046 308 L HA -0.119 4.222 4.340 0.000 0.000 0.208 308 L C 2.180 179.028 176.870 -0.037 0.000 1.077 308 L CA 1.795 56.600 54.840 -0.058 0.000 0.747 308 L CB -1.274 40.761 42.059 -0.039 0.000 0.896 308 L HN 0.182 nan 8.230 nan 0.000 0.432 309 T N -1.240 113.292 114.554 -0.037 0.000 2.821 309 T HA -0.178 4.172 4.350 0.000 0.000 0.267 309 T C 1.938 176.626 174.700 -0.019 0.000 1.046 309 T CA 1.091 63.178 62.100 -0.021 0.000 1.139 309 T CB -0.031 68.827 68.868 -0.016 0.000 0.871 309 T HN 0.249 nan 8.240 nan 0.000 0.454 310 K N 0.981 121.365 120.400 -0.027 0.000 2.288 310 K HA 0.244 4.564 4.320 0.000 0.000 0.201 310 K C 1.021 177.611 176.600 -0.017 0.000 1.048 310 K CA 0.022 56.298 56.287 -0.019 0.000 0.956 310 K CB -0.001 32.488 32.500 -0.019 0.000 0.746 310 K HN 0.276 nan 8.250 nan 0.000 0.461 311 A N 1.681 124.488 122.820 -0.023 0.000 2.462 311 A HA 0.125 4.445 4.320 0.000 0.000 0.243 311 A C -0.550 177.029 177.584 -0.009 0.000 1.076 311 A CA 0.106 52.133 52.037 -0.017 0.000 0.773 311 A CB 0.057 19.046 19.000 -0.018 0.000 1.010 311 A HN 0.306 nan 8.150 nan 0.000 0.493 312 N N 0.205 118.900 118.700 -0.008 0.000 2.292 312 N HA 0.631 5.371 4.740 0.000 0.000 0.303 312 N C -1.265 174.241 175.510 -0.006 0.000 1.140 312 N CA -0.667 52.379 53.050 -0.007 0.000 0.788 312 N CB 1.538 40.020 38.487 -0.009 0.000 1.361 312 N HN 0.454 nan 8.380 nan 0.000 0.489 313 I N 1.732 122.300 120.570 -0.004 0.000 2.465 313 I HA 0.343 4.514 4.170 0.000 0.000 0.291 313 I C -0.404 175.705 176.117 -0.013 0.000 1.014 313 I CA -0.710 60.586 61.300 -0.006 0.000 1.093 313 I CB 1.134 39.139 38.000 0.010 0.000 1.267 313 I HN 0.709 nan 8.210 nan 0.000 0.431 314 N N 3.655 122.340 118.700 -0.024 0.000 2.469 314 N HA 0.365 5.106 4.740 0.000 0.000 0.286 314 N C -1.206 174.285 175.510 -0.032 0.000 1.275 314 N CA -0.791 52.245 53.050 -0.024 0.000 0.790 314 N CB 1.914 40.385 38.487 -0.026 0.000 1.446 314 N HN 0.290 nan 8.380 nan 0.000 0.501 315 D N 1.315 121.697 120.400 -0.029 0.000 2.357 315 D HA 0.089 4.729 4.640 0.000 0.000 0.265 315 D C -0.071 176.205 176.300 -0.041 0.000 1.334 315 D CA 0.200 54.181 54.000 -0.031 0.000 0.984 315 D CB 0.762 41.544 40.800 -0.030 0.000 1.077 315 D HN 0.194 nan 8.370 nan 0.000 0.514 316 V N 3.298 123.186 119.914 -0.042 0.000 2.583 316 V HA 0.072 4.193 4.120 0.000 0.000 0.287 316 V C 0.665 176.754 176.094 -0.008 0.000 1.051 316 V CA -0.535 61.733 62.300 -0.053 0.000 1.010 316 V CB 1.281 33.037 31.823 -0.110 0.000 0.988 316 V HN 0.344 nan 8.190 nan 0.000 0.478 317 N N 3.291 121.975 118.700 -0.027 0.000 2.443 317 N HA 0.782 5.522 4.740 0.000 0.000 0.295 317 N C -0.843 174.681 175.510 0.024 0.000 1.076 317 N CA -0.365 52.655 53.050 -0.051 0.000 0.919 317 N CB 1.224 39.666 38.487 -0.076 0.000 1.176 317 N HN 0.585 nan 8.380 nan 0.000 0.487 318 F N -1.664 118.154 119.950 -0.220 0.000 2.817 318 F HA 0.587 5.114 4.527 0.000 0.000 0.317 318 F C -1.451 174.216 175.800 -0.223 0.000 1.168 318 F CA -0.923 56.926 58.000 -0.252 0.000 0.911 318 F CB 1.105 39.843 39.000 -0.437 0.000 1.337 318 F HN 0.130 nan 8.300 nan 0.000 0.464 319 T N 2.283 116.803 114.554 -0.057 0.000 2.840 319 T HA 0.381 4.732 4.350 0.000 0.000 0.287 319 T C -2.395 172.267 174.700 -0.064 0.000 0.991 319 T CA -1.265 60.625 62.100 -0.350 0.000 0.964 319 T CB 1.985 70.503 68.868 -0.583 0.000 0.954 319 T HN 0.513 nan 8.240 nan 0.000 0.438 320 P HA 0.124 nan 4.420 nan 0.000 0.252 320 P C -0.393 177.016 177.300 0.182 0.000 1.265 320 P CA 0.189 63.448 63.100 0.266 0.000 0.775 320 P CB -0.501 31.315 31.700 0.193 0.000 1.128 321 F N -2.455 117.455 119.950 -0.067 0.000 2.779 321 F HA 0.807 5.334 4.527 0.000 0.000 0.316 321 F C -1.338 174.370 175.800 -0.154 0.000 1.164 321 F CA -2.034 55.916 58.000 -0.082 0.000 0.924 321 F CB 0.868 39.683 39.000 -0.308 0.000 1.348 321 F HN -0.456 nan 8.300 nan 0.000 0.467 322 K N 0.899 121.405 120.400 0.177 0.000 2.426 322 K HA 0.453 4.774 4.320 0.000 0.000 0.254 322 K C -2.168 174.577 176.600 0.241 0.000 0.936 322 K CA -0.621 55.720 56.287 0.090 0.000 0.801 322 K CB 0.891 33.400 32.500 0.013 0.000 1.139 322 K HN 0.728 nan 8.250 nan 0.000 0.424 323 Y N 3.760 124.236 120.300 0.293 0.000 2.402 323 Y HA 0.013 4.564 4.550 0.000 0.000 0.333 323 Y C 1.425 177.395 175.900 0.116 0.000 1.076 323 Y CA -0.192 58.038 58.100 0.216 0.000 1.299 323 Y CB 1.282 39.861 38.460 0.199 0.000 1.197 323 Y HN 0.592 nan 8.280 nan 0.000 0.517 324 Q N 2.247 122.224 119.800 0.295 0.000 2.163 324 Q HA 0.033 4.374 4.340 0.000 0.000 0.198 324 Q C -0.494 175.595 176.000 0.148 0.000 0.954 324 Q CA 0.661 56.572 55.803 0.181 0.000 0.851 324 Q CB 0.404 29.248 28.738 0.177 0.000 0.928 324 Q HN 0.513 nan 8.270 nan 0.000 0.459 325 L N 0.792 122.112 121.223 0.161 0.000 2.482 325 L HA 0.291 4.631 4.340 0.000 0.000 0.269 325 L C -0.641 176.166 176.870 -0.105 0.000 0.967 325 L CA -0.530 54.337 54.840 0.045 0.000 0.851 325 L CB 1.791 43.878 42.059 0.047 0.000 1.242 325 L HN -0.020 nan 8.230 nan 0.000 0.404 326 S N 4.388 119.882 115.700 -0.344 0.000 2.585 326 S HA 0.540 5.010 4.470 0.000 0.000 0.273 326 S C -2.492 171.877 174.600 -0.384 0.000 1.339 326 S CA -1.023 56.676 58.200 -0.835 0.000 1.028 326 S CB -0.024 62.791 63.200 -0.641 0.000 0.906 326 S HN 0.597 nan 8.310 nan 0.000 0.528 327 P HA 0.015 nan 4.420 nan 0.000 0.253 327 P C 0.188 177.465 177.300 -0.039 0.000 1.159 327 P CA 0.365 63.419 63.100 -0.077 0.000 0.779 327 P CB -0.190 31.506 31.700 -0.005 0.000 0.745 328 S N 3.891 119.590 115.700 -0.002 0.000 2.585 328 S HA 0.242 4.712 4.470 0.000 0.000 0.273 328 S C -0.042 174.581 174.600 0.037 0.000 1.339 328 S CA -0.735 57.472 58.200 0.011 0.000 1.028 328 S CB 0.414 63.627 63.200 0.022 0.000 0.906 328 S HN 0.319 nan 8.310 nan 0.000 0.528 329 L N 3.678 124.922 121.223 0.036 0.000 2.264 329 L HA 0.582 4.922 4.340 0.000 0.000 0.287 329 L C -2.112 174.793 176.870 0.059 0.000 1.039 329 L CA -1.862 53.011 54.840 0.054 0.000 0.829 329 L CB 0.152 42.238 42.059 0.045 0.000 1.211 329 L HN 0.660 nan 8.230 nan 0.000 0.427 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.147 63.100 0.079 0.000 0.800 330 P CB 0.000 31.755 31.700 0.092 0.000 0.726