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 3o2q_1_D DATA FIRST_RESID 30 DATA SEQUENCE MTTSERVVDL LNQAALITND SKITVLKQVQ ELIINKDPTL LDNFLDEIIA DATA SEQUENCE FQADKSIEVR KFVIGFIEEA CKRDIELLLK LIANLNMLLR DENVNVVKKA DATA SEQUENCE ILTMTQLYKV ALQWMVKSRV ISELQEACWD MVSAMAGDII LLLDSDNDGI DATA SEQUENCE RTHAIKFVEG LIVTLSPRMA DSEIPRRQEH DISLDRIPRD HPYIQYNVLW DATA SEQUENCE EEGKAALEQL LKFMVHPAIS SINLTTALGS LANIARQRPM FMSEVIQAYE DATA SEQUENCE TLHANLPPTL AKSQVSSVRK NLKLHLLSVL KHPASLEFQA QITTLLVDLG DATA SEQUENCE TPQAEIARNM P 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 30 M HA 0.000 nan 4.480 nan 0.000 0.227 30 M C 0.000 176.307 176.300 0.012 0.000 1.140 30 M CA 0.000 55.306 55.300 0.009 0.000 0.988 30 M CB 0.000 32.603 32.600 0.004 0.000 1.302 31 T N 0.280 114.845 114.554 0.019 0.000 2.770 31 T HA 0.518 4.869 4.350 0.001 0.000 0.281 31 T C 0.850 175.565 174.700 0.024 0.000 0.981 31 T CA 0.516 62.631 62.100 0.025 0.000 0.955 31 T CB 0.691 69.582 68.868 0.037 0.000 1.060 31 T HN 0.686 nan 8.240 nan 0.000 0.531 32 T N 0.655 115.229 114.554 0.033 0.000 2.770 32 T HA -0.043 4.307 4.350 0.001 0.000 0.263 32 T C 2.317 177.039 174.700 0.036 0.000 1.039 32 T CA 1.313 63.431 62.100 0.029 0.000 1.142 32 T CB -0.759 68.134 68.868 0.042 0.000 0.868 32 T HN 0.598 nan 8.240 nan 0.000 0.435 33 S N 0.794 116.550 115.700 0.094 0.000 2.370 33 S HA -0.148 4.322 4.470 0.001 0.000 0.226 33 S C 2.127 176.793 174.600 0.111 0.000 1.033 33 S CA 1.248 59.553 58.200 0.176 0.000 1.011 33 S CB -0.293 63.030 63.200 0.205 0.000 0.852 33 S HN 0.536 nan 8.310 nan 0.000 0.457 34 E N 0.240 120.479 120.200 0.066 0.000 2.047 34 E HA -0.137 4.214 4.350 0.001 0.000 0.191 34 E C 2.421 179.022 176.600 0.001 0.000 0.987 34 E CA 0.819 57.243 56.400 0.040 0.000 0.799 34 E CB -0.140 29.578 29.700 0.031 0.000 0.752 34 E HN 0.335 nan 8.360 nan 0.000 0.449 35 R N 0.529 121.020 120.500 -0.016 0.000 2.081 35 R HA -0.144 4.196 4.340 0.001 0.000 0.235 35 R C 2.314 178.563 176.300 -0.086 0.000 1.131 35 R CA 1.085 57.161 56.100 -0.039 0.000 0.960 35 R CB -0.125 30.155 30.300 -0.032 0.000 0.856 35 R HN 0.036 nan 8.270 nan 0.000 0.436 36 V N -0.037 119.790 119.914 -0.146 0.000 2.261 36 V HA -0.242 3.878 4.120 0.001 0.000 0.246 36 V C 2.352 178.278 176.094 -0.280 0.000 1.047 36 V CA 1.728 63.848 62.300 -0.301 0.000 1.015 36 V CB -0.357 31.108 31.823 -0.597 0.000 0.642 36 V HN 0.164 nan 8.190 nan 0.000 0.446 37 V N 0.594 120.400 119.914 -0.180 0.000 2.231 37 V HA -0.397 3.723 4.120 0.001 0.000 0.250 37 V C 2.342 178.419 176.094 -0.028 0.000 1.058 37 V CA 2.753 65.035 62.300 -0.029 0.000 1.022 37 V CB -0.820 31.053 31.823 0.084 0.000 0.640 37 V HN 0.667 nan 8.190 nan 0.000 0.445 38 D N -0.526 119.857 120.400 -0.028 0.000 2.149 38 D HA -0.160 4.480 4.640 0.001 0.000 0.198 38 D C 2.038 178.315 176.300 -0.039 0.000 0.990 38 D CA 1.287 55.274 54.000 -0.022 0.000 0.839 38 D CB -0.182 40.607 40.800 -0.019 0.000 0.948 38 D HN 0.398 nan 8.370 nan 0.000 0.460 39 L N -0.240 120.941 121.223 -0.069 0.000 2.083 39 L HA -0.139 4.201 4.340 0.001 0.000 0.209 39 L C 2.473 179.295 176.870 -0.081 0.000 1.083 39 L CA 0.631 55.420 54.840 -0.086 0.000 0.752 39 L CB -0.306 41.685 42.059 -0.115 0.000 0.899 39 L HN 0.195 nan 8.230 nan 0.000 0.433 40 L N -0.726 120.453 121.223 -0.073 0.000 2.093 40 L HA -0.200 4.140 4.340 0.001 0.000 0.208 40 L C 2.292 179.187 176.870 0.042 0.000 1.085 40 L CA 1.206 56.041 54.840 -0.009 0.000 0.755 40 L CB -0.643 41.426 42.059 0.017 0.000 0.904 40 L HN 0.372 nan 8.230 nan 0.000 0.435 41 N N -0.269 118.444 118.700 0.021 0.000 2.188 41 N HA -0.230 4.510 4.740 0.001 0.000 0.184 41 N C 1.886 177.407 175.510 0.017 0.000 1.018 41 N CA 1.078 54.144 53.050 0.027 0.000 0.858 41 N CB -0.015 38.483 38.487 0.018 0.000 0.989 41 N HN 0.423 nan 8.380 nan 0.000 0.426 42 Q N 0.769 120.566 119.800 -0.005 0.000 2.135 42 Q HA -0.090 4.250 4.340 0.001 0.000 0.204 42 Q C 1.937 177.929 176.000 -0.013 0.000 0.981 42 Q CA 1.666 57.459 55.803 -0.017 0.000 0.856 42 Q CB -0.003 28.711 28.738 -0.039 0.000 0.902 42 Q HN 0.353 nan 8.270 nan 0.000 0.425 43 A N 0.022 122.836 122.820 -0.010 0.000 1.968 43 A HA 0.025 4.345 4.320 0.001 0.000 0.217 43 A C 2.181 179.851 177.584 0.143 0.000 1.169 43 A CA 1.198 53.236 52.037 0.002 0.000 0.638 43 A CB -0.694 18.245 19.000 -0.102 0.000 0.812 43 A HN 0.483 nan 8.150 nan 0.000 0.446 44 A N -0.361 122.553 122.820 0.156 0.000 1.972 44 A HA 0.013 4.334 4.320 0.001 0.000 0.219 44 A C 1.999 179.622 177.584 0.064 0.000 1.169 44 A CA 1.406 53.517 52.037 0.123 0.000 0.635 44 A CB -0.408 18.628 19.000 0.061 0.000 0.810 44 A HN 0.465 nan 8.150 nan 0.000 0.446 45 L N -0.825 120.423 121.223 0.042 0.000 2.477 45 L HA 0.226 4.566 4.340 0.001 0.000 0.220 45 L C 0.143 177.022 176.870 0.016 0.000 1.106 45 L CA -0.129 54.723 54.840 0.021 0.000 0.851 45 L CB -0.160 41.905 42.059 0.010 0.000 0.994 45 L HN 0.236 nan 8.230 nan 0.000 0.462 46 I N 0.847 121.426 120.570 0.015 0.000 2.533 46 I HA -0.059 4.112 4.170 0.001 0.000 0.284 46 I C 1.103 177.229 176.117 0.014 0.000 1.109 46 I CA 0.288 61.589 61.300 0.002 0.000 1.412 46 I CB 1.174 39.161 38.000 -0.023 0.000 1.396 46 I HN 0.099 nan 8.210 nan 0.000 0.543 47 T N 1.121 115.679 114.554 0.007 0.000 3.243 47 T HA 0.310 4.661 4.350 0.001 0.000 0.264 47 T C -0.113 174.591 174.700 0.006 0.000 1.000 47 T CA -0.663 61.444 62.100 0.012 0.000 0.901 47 T CB -0.882 67.990 68.868 0.007 0.000 1.083 47 T HN 0.750 nan 8.240 nan 0.000 0.559 48 N N -1.178 117.521 118.700 -0.002 0.000 2.972 48 N HA 0.389 5.129 4.740 0.001 0.000 0.262 48 N C -0.602 174.896 175.510 -0.021 0.000 1.478 48 N CA -0.900 52.146 53.050 -0.008 0.000 0.841 48 N CB 0.299 38.779 38.487 -0.010 0.000 1.512 48 N HN -0.279 nan 8.380 nan 0.000 0.548 49 D N -0.822 119.564 120.400 -0.023 0.000 2.384 49 D HA -0.098 4.543 4.640 0.001 0.000 0.222 49 D C 1.220 177.481 176.300 -0.066 0.000 0.976 49 D CA 1.085 55.061 54.000 -0.039 0.000 0.915 49 D CB -0.382 40.404 40.800 -0.023 0.000 0.896 49 D HN 0.596 nan 8.370 nan 0.000 0.523 50 S N 0.706 116.371 115.700 -0.059 0.000 2.474 50 S HA -0.201 4.270 4.470 0.001 0.000 0.235 50 S C 1.710 176.242 174.600 -0.113 0.000 0.997 50 S CA 0.645 58.801 58.200 -0.073 0.000 0.949 50 S CB -0.361 62.808 63.200 -0.053 0.000 0.766 50 S HN 0.461 nan 8.310 nan 0.000 0.517 51 K N 1.285 121.610 120.400 -0.126 0.000 2.281 51 K HA -0.064 4.256 4.320 0.001 0.000 0.203 51 K C 1.816 178.218 176.600 -0.330 0.000 1.046 51 K CA 1.517 57.688 56.287 -0.194 0.000 0.938 51 K CB -0.683 31.721 32.500 -0.160 0.000 0.737 51 K HN 0.472 nan 8.250 nan 0.000 0.458 52 I N 1.834 122.218 120.570 -0.311 0.000 2.202 52 I HA -0.223 3.948 4.170 0.001 0.000 0.242 52 I C 2.133 178.023 176.117 -0.378 0.000 1.091 52 I CA 1.389 62.425 61.300 -0.440 0.000 1.368 52 I CB -0.759 37.082 38.000 -0.265 0.000 1.058 52 I HN 0.214 nan 8.210 nan 0.000 0.410 53 T N 1.020 115.446 114.554 -0.213 0.000 2.624 53 T HA -0.223 4.127 4.350 0.001 0.000 0.266 53 T C 1.963 176.559 174.700 -0.172 0.000 1.050 53 T CA 2.055 64.066 62.100 -0.148 0.000 1.163 53 T CB -0.457 68.350 68.868 -0.101 0.000 0.861 53 T HN 0.135 nan 8.240 nan 0.000 0.443 54 V N 1.319 121.109 119.914 -0.207 0.000 2.295 54 V HA -0.128 3.993 4.120 0.001 0.000 0.246 54 V C 2.515 178.445 176.094 -0.274 0.000 1.049 54 V CA 1.575 63.751 62.300 -0.206 0.000 1.024 54 V CB -0.784 30.922 31.823 -0.195 0.000 0.648 54 V HN 0.453 nan 8.190 nan 0.000 0.447 55 L N -0.494 120.446 121.223 -0.471 0.000 2.083 55 L HA -0.196 4.145 4.340 0.001 0.000 0.209 55 L C 2.624 179.301 176.870 -0.322 0.000 1.083 55 L CA 1.655 56.121 54.840 -0.623 0.000 0.752 55 L CB -0.687 40.551 42.059 -1.368 0.000 0.899 55 L HN 0.306 nan 8.230 nan 0.000 0.433 56 K N -0.289 119.961 120.400 -0.250 0.000 2.097 56 K HA -0.230 4.091 4.320 0.001 0.000 0.206 56 K C 2.170 178.815 176.600 0.075 0.000 1.049 56 K CA 1.300 57.654 56.287 0.110 0.000 0.933 56 K CB -0.113 32.435 32.500 0.080 0.000 0.717 56 K HN 0.341 nan 8.250 nan 0.000 0.442 57 Q N 0.714 120.504 119.800 -0.018 0.000 2.079 57 Q HA -0.116 4.225 4.340 0.001 0.000 0.200 57 Q C 2.025 178.020 176.000 -0.009 0.000 0.974 57 Q CA 0.992 56.787 55.803 -0.014 0.000 0.840 57 Q CB 0.213 28.924 28.738 -0.044 0.000 0.898 57 Q HN 0.082 nan 8.270 nan 0.000 0.430 58 V N 1.055 120.944 119.914 -0.041 0.000 2.490 58 V HA -0.293 3.828 4.120 0.001 0.000 0.250 58 V C 2.318 178.450 176.094 0.064 0.000 1.061 58 V CA 2.156 64.427 62.300 -0.049 0.000 1.064 58 V CB -0.614 31.137 31.823 -0.121 0.000 0.670 58 V HN 0.477 nan 8.190 nan 0.000 0.461 59 Q N 0.235 120.142 119.800 0.178 0.000 2.046 59 Q HA -0.281 4.059 4.340 0.001 0.000 0.200 59 Q C 2.282 178.391 176.000 0.181 0.000 0.975 59 Q CA 2.096 58.095 55.803 0.327 0.000 0.836 59 Q CB -0.128 28.897 28.738 0.478 0.000 0.896 59 Q HN 0.681 nan 8.270 nan 0.000 0.428 60 E N 0.689 120.959 120.200 0.116 0.000 2.085 60 E HA -0.197 4.153 4.350 0.001 0.000 0.194 60 E C 1.882 178.512 176.600 0.051 0.000 0.994 60 E CA 1.606 58.045 56.400 0.066 0.000 0.801 60 E CB -0.504 29.223 29.700 0.045 0.000 0.743 60 E HN 0.524 nan 8.360 nan 0.000 0.453 61 L N 0.418 121.667 121.223 0.042 0.000 2.093 61 L HA -0.068 4.272 4.340 0.001 0.000 0.208 61 L C 2.605 179.503 176.870 0.048 0.000 1.085 61 L CA 1.510 56.366 54.840 0.026 0.000 0.755 61 L CB -0.541 41.514 42.059 -0.006 0.000 0.904 61 L HN 0.369 nan 8.230 nan 0.000 0.435 62 I N -4.251 116.367 120.570 0.080 0.000 3.783 62 I HA 0.020 4.190 4.170 0.001 0.000 0.310 62 I C 1.961 178.135 176.117 0.096 0.000 1.274 62 I CA 0.632 62.001 61.300 0.116 0.000 1.294 62 I CB 0.174 38.285 38.000 0.184 0.000 1.051 62 I HN 0.049 nan 8.210 nan 0.000 0.435 63 I N 1.257 121.866 120.570 0.065 0.000 2.729 63 I HA 0.020 4.190 4.170 0.001 0.000 0.256 63 I C 1.821 177.935 176.117 -0.004 0.000 1.115 63 I CA 0.619 61.918 61.300 -0.001 0.000 1.446 63 I CB -0.152 37.812 38.000 -0.060 0.000 1.176 63 I HN 0.236 nan 8.210 nan 0.000 0.446 64 N N 0.514 119.221 118.700 0.011 0.000 2.508 64 N HA -0.036 4.705 4.740 0.001 0.000 0.186 64 N C 1.672 177.190 175.510 0.012 0.000 1.034 64 N CA 0.699 53.753 53.050 0.006 0.000 0.885 64 N CB -0.077 38.413 38.487 0.005 0.000 1.135 64 N HN 0.129 nan 8.380 nan 0.000 0.435 65 K N 0.153 120.565 120.400 0.020 0.000 2.103 65 K HA -0.063 4.257 4.320 0.001 0.000 0.204 65 K C -0.475 176.139 176.600 0.023 0.000 1.052 65 K CA 1.070 57.368 56.287 0.019 0.000 0.945 65 K CB 0.266 32.777 32.500 0.019 0.000 0.722 65 K HN -0.021 nan 8.250 nan 0.000 0.443 66 D N -0.843 119.577 120.400 0.033 0.000 2.527 66 D HA 0.171 4.811 4.640 0.001 0.000 0.242 66 D C -2.365 173.965 176.300 0.050 0.000 1.285 66 D CA -1.692 52.332 54.000 0.040 0.000 0.886 66 D CB 1.474 42.304 40.800 0.051 0.000 1.402 66 D HN -0.137 nan 8.370 nan 0.000 0.528 67 P HA -0.128 nan 4.420 nan 0.000 0.223 67 P C 1.521 178.844 177.300 0.037 0.000 1.144 67 P CA 1.217 64.333 63.100 0.026 0.000 0.783 67 P CB 0.092 31.791 31.700 -0.001 0.000 0.771 68 T N -2.908 111.669 114.554 0.039 0.000 2.881 68 T HA -0.124 4.226 4.350 0.001 0.000 0.270 68 T C 1.659 176.397 174.700 0.064 0.000 1.068 68 T CA 1.022 63.145 62.100 0.039 0.000 1.131 68 T CB -1.209 67.677 68.868 0.031 0.000 0.871 68 T HN 0.077 nan 8.240 nan 0.000 0.479 69 L N -0.100 121.187 121.223 0.106 0.000 2.395 69 L HA 0.199 4.540 4.340 0.001 0.000 0.218 69 L C 2.420 179.424 176.870 0.223 0.000 1.130 69 L CA 0.049 55.000 54.840 0.186 0.000 0.826 69 L CB -0.549 41.677 42.059 0.279 0.000 0.941 69 L HN 0.231 nan 8.230 nan 0.000 0.451 70 L N 0.217 121.536 121.223 0.160 0.000 2.081 70 L HA -0.267 4.074 4.340 0.001 0.000 0.212 70 L C 1.969 178.937 176.870 0.163 0.000 1.080 70 L CA 1.915 56.858 54.840 0.173 0.000 0.754 70 L CB -0.641 41.467 42.059 0.082 0.000 0.893 70 L HN 0.299 nan 8.230 nan 0.000 0.433 71 D N -1.295 119.157 120.400 0.088 0.000 2.234 71 D HA -0.127 4.514 4.640 0.001 0.000 0.205 71 D C 1.709 178.013 176.300 0.008 0.000 0.962 71 D CA 0.603 54.631 54.000 0.047 0.000 0.855 71 D CB -0.150 40.659 40.800 0.015 0.000 0.951 71 D HN 0.486 nan 8.370 nan 0.000 0.500 72 N N -0.371 118.304 118.700 -0.041 0.000 2.409 72 N HA -0.049 4.691 4.740 0.001 0.000 0.179 72 N C 0.371 175.615 175.510 -0.444 0.000 1.032 72 N CA 0.546 53.431 53.050 -0.275 0.000 0.898 72 N CB 0.248 38.493 38.487 -0.403 0.000 0.971 72 N HN 0.122 nan 8.380 nan 0.000 0.441 73 F N -0.621 119.373 119.950 0.073 0.000 2.781 73 F HA 0.195 4.723 4.527 0.001 0.000 0.322 73 F C 1.296 177.151 175.800 0.092 0.000 1.108 73 F CA -0.448 57.597 58.000 0.075 0.000 1.179 73 F CB 0.005 39.051 39.000 0.077 0.000 1.072 73 F HN -0.151 nan 8.300 nan 0.000 0.545 74 L N 0.668 122.043 121.223 0.254 0.000 2.013 74 L HA -0.232 4.108 4.340 0.001 0.000 0.212 74 L C 1.932 178.906 176.870 0.174 0.000 1.073 74 L CA 2.121 57.110 54.840 0.248 0.000 0.753 74 L CB -0.531 41.646 42.059 0.196 0.000 0.890 74 L HN 0.028 nan 8.230 nan 0.000 0.432 75 D N -0.803 119.673 120.400 0.126 0.000 2.144 75 D HA -0.149 4.492 4.640 0.001 0.000 0.200 75 D C 2.045 178.400 176.300 0.092 0.000 0.978 75 D CA 1.024 55.077 54.000 0.088 0.000 0.833 75 D CB 0.006 40.837 40.800 0.052 0.000 0.961 75 D HN 0.465 nan 8.370 nan 0.000 0.470 76 E N 0.730 121.011 120.200 0.134 0.000 2.058 76 E HA -0.138 4.212 4.350 0.001 0.000 0.194 76 E C 2.332 179.049 176.600 0.196 0.000 0.997 76 E CA 0.527 57.022 56.400 0.157 0.000 0.801 76 E CB -0.095 29.752 29.700 0.246 0.000 0.746 76 E HN 0.331 nan 8.360 nan 0.000 0.450 77 I N 1.209 121.851 120.570 0.121 0.000 2.202 77 I HA -0.198 3.973 4.170 0.001 0.000 0.242 77 I C 2.430 178.612 176.117 0.108 0.000 1.091 77 I CA 0.757 62.066 61.300 0.016 0.000 1.368 77 I CB -0.937 36.715 38.000 -0.580 0.000 1.058 77 I HN 0.060 nan 8.210 nan 0.000 0.410 78 I N 1.552 122.170 120.570 0.079 0.000 2.361 78 I HA -0.202 3.968 4.170 0.001 0.000 0.251 78 I C 2.757 178.934 176.117 0.099 0.000 1.133 78 I CA 1.215 62.577 61.300 0.104 0.000 1.413 78 I CB -1.548 36.516 38.000 0.107 0.000 1.073 78 I HN 0.113 nan 8.210 nan 0.000 0.424 79 A N 0.120 122.978 122.820 0.064 0.000 2.024 79 A HA -0.196 4.125 4.320 0.001 0.000 0.220 79 A C 2.020 179.552 177.584 -0.086 0.000 1.164 79 A CA 1.173 53.185 52.037 -0.041 0.000 0.643 79 A CB -1.067 17.857 19.000 -0.125 0.000 0.806 79 A HN 0.360 nan 8.150 nan 0.000 0.451 80 F N 0.646 120.601 119.950 0.008 0.000 2.771 80 F HA -0.104 4.424 4.527 0.001 0.000 0.299 80 F C 2.551 178.373 175.800 0.036 0.000 1.177 80 F CA 1.121 59.133 58.000 0.019 0.000 1.450 80 F CB -0.089 38.928 39.000 0.029 0.000 1.114 80 F HN 0.540 nan 8.300 nan 0.000 0.587 81 Q N 0.096 119.992 119.800 0.160 0.000 2.364 81 Q HA -0.107 4.233 4.340 0.001 0.000 0.207 81 Q C 1.805 177.846 176.000 0.070 0.000 0.970 81 Q CA 1.321 57.189 55.803 0.110 0.000 0.888 81 Q CB -0.353 28.432 28.738 0.077 0.000 0.951 81 Q HN 0.356 nan 8.270 nan 0.000 0.469 82 A N 0.991 123.835 122.820 0.040 0.000 2.238 82 A HA 0.006 4.327 4.320 0.001 0.000 0.210 82 A C 0.575 178.169 177.584 0.017 0.000 1.179 82 A CA -0.019 52.025 52.037 0.011 0.000 0.827 82 A CB -0.020 18.967 19.000 -0.022 0.000 0.856 82 A HN 0.404 nan 8.150 nan 0.000 0.488 83 D N 0.779 121.209 120.400 0.051 0.000 2.488 83 D HA -0.017 4.624 4.640 0.001 0.000 0.238 83 D C 0.442 176.776 176.300 0.056 0.000 1.138 83 D CA 0.193 54.234 54.000 0.070 0.000 0.873 83 D CB 0.741 41.645 40.800 0.173 0.000 1.183 83 D HN 0.112 nan 8.370 nan 0.000 0.458 84 K N 1.524 121.947 120.400 0.038 0.000 2.515 84 K HA -0.067 4.253 4.320 0.001 0.000 0.196 84 K C 0.789 177.409 176.600 0.033 0.000 1.038 84 K CA 0.098 56.402 56.287 0.028 0.000 0.967 84 K CB -0.124 32.386 32.500 0.017 0.000 0.780 84 K HN 0.151 nan 8.250 nan 0.000 0.483 85 S N 1.571 117.299 115.700 0.047 0.000 2.489 85 S HA 0.140 4.610 4.470 0.001 0.000 0.277 85 S C 1.552 176.180 174.600 0.047 0.000 1.230 85 S CA -0.696 57.529 58.200 0.042 0.000 1.053 85 S CB 0.333 63.558 63.200 0.040 0.000 0.955 85 S HN -0.046 nan 8.310 nan 0.000 0.488 86 I N 4.370 124.961 120.570 0.035 0.000 2.145 86 I HA -0.143 4.027 4.170 0.001 0.000 0.244 86 I C 2.397 178.543 176.117 0.048 0.000 1.075 86 I CA 1.570 62.890 61.300 0.034 0.000 1.332 86 I CB -1.362 36.651 38.000 0.022 0.000 1.033 86 I HN 0.700 nan 8.210 nan 0.000 0.410 87 E N 0.383 120.611 120.200 0.047 0.000 2.152 87 E HA -0.074 4.276 4.350 0.001 0.000 0.192 87 E C 2.498 179.152 176.600 0.090 0.000 0.983 87 E CA 0.707 57.142 56.400 0.059 0.000 0.818 87 E CB -0.125 29.598 29.700 0.037 0.000 0.758 87 E HN 0.340 nan 8.360 nan 0.000 0.467 88 V N 1.697 121.658 119.914 0.079 0.000 2.295 88 V HA -0.247 3.873 4.120 0.001 0.000 0.246 88 V C 2.414 178.619 176.094 0.185 0.000 1.049 88 V CA 1.683 64.048 62.300 0.109 0.000 1.024 88 V CB -0.455 31.430 31.823 0.104 0.000 0.648 88 V HN 0.196 nan 8.190 nan 0.000 0.447 89 R N 0.285 120.866 120.500 0.136 0.000 2.091 89 R HA -0.195 4.146 4.340 0.001 0.000 0.238 89 R C 2.387 178.752 176.300 0.107 0.000 1.136 89 R CA 1.588 57.760 56.100 0.120 0.000 0.959 89 R CB -0.441 29.907 30.300 0.079 0.000 0.856 89 R HN 0.508 nan 8.270 nan 0.000 0.437 90 K N 0.129 120.587 120.400 0.097 0.000 2.103 90 K HA -0.182 4.139 4.320 0.001 0.000 0.207 90 K C 1.904 178.565 176.600 0.101 0.000 1.048 90 K CA 1.573 57.908 56.287 0.081 0.000 0.930 90 K CB -0.333 32.210 32.500 0.072 0.000 0.716 90 K HN 0.110 nan 8.250 nan 0.000 0.444 91 F N 1.563 121.528 119.950 0.025 0.000 2.095 91 F HA -0.252 4.276 4.527 0.001 0.000 0.298 91 F C 1.866 177.709 175.800 0.072 0.000 1.104 91 F CA 1.261 59.277 58.000 0.027 0.000 1.232 91 F CB -0.416 38.567 39.000 -0.029 0.000 0.987 91 F HN -0.276 nan 8.300 nan 0.000 0.475 92 V N 1.453 121.357 119.914 -0.016 0.000 2.324 92 V HA -0.356 3.765 4.120 0.001 0.000 0.250 92 V C 2.496 178.561 176.094 -0.047 0.000 1.060 92 V CA 2.289 64.555 62.300 -0.057 0.000 1.042 92 V CB -0.768 31.130 31.823 0.125 0.000 0.650 92 V HN 0.460 nan 8.190 nan 0.000 0.450 93 I N 0.686 121.245 120.570 -0.019 0.000 2.163 93 I HA -0.215 3.955 4.170 0.001 0.000 0.243 93 I C 2.631 178.717 176.117 -0.052 0.000 1.085 93 I CA 1.857 63.150 61.300 -0.013 0.000 1.347 93 I CB -1.059 36.943 38.000 0.003 0.000 1.044 93 I HN 0.426 nan 8.210 nan 0.000 0.408 94 G N 0.520 109.257 108.800 -0.105 0.000 2.442 94 G HA2 -0.312 3.649 3.960 0.001 0.000 0.219 94 G HA3 -0.312 3.649 3.960 0.001 0.000 0.219 94 G C 1.608 176.403 174.900 -0.174 0.000 1.141 94 G CA 0.592 45.618 45.100 -0.124 0.000 0.763 94 G HN 0.361 nan 8.290 nan 0.000 0.554 95 F N 1.211 120.895 119.950 -0.444 0.000 2.113 95 F HA 0.071 4.598 4.527 0.001 0.000 0.297 95 F C 2.464 178.147 175.800 -0.195 0.000 1.103 95 F CA 0.992 58.746 58.000 -0.410 0.000 1.248 95 F CB -0.176 38.459 39.000 -0.608 0.000 0.999 95 F HN 0.088 nan 8.300 nan 0.000 0.475 96 I N 0.555 121.079 120.570 -0.077 0.000 2.151 96 I HA -0.351 3.820 4.170 0.001 0.000 0.243 96 I C 2.536 178.554 176.117 -0.165 0.000 1.080 96 I CA 2.030 63.273 61.300 -0.096 0.000 1.339 96 I CB -0.636 37.373 38.000 0.015 0.000 1.039 96 I HN 0.302 nan 8.210 nan 0.000 0.409 97 E N 0.826 120.952 120.200 -0.124 0.000 2.033 97 E HA -0.281 4.070 4.350 0.001 0.000 0.199 97 E C 2.095 178.608 176.600 -0.144 0.000 1.011 97 E CA 1.584 57.926 56.400 -0.096 0.000 0.815 97 E CB 0.067 29.731 29.700 -0.060 0.000 0.755 97 E HN 0.343 nan 8.360 nan 0.000 0.451 98 E N 0.018 120.094 120.200 -0.207 0.000 2.110 98 E HA -0.159 4.192 4.350 0.001 0.000 0.193 98 E C 1.886 178.319 176.600 -0.279 0.000 0.988 98 E CA 1.101 57.370 56.400 -0.219 0.000 0.804 98 E CB -0.338 29.228 29.700 -0.222 0.000 0.745 98 E HN 0.403 nan 8.360 nan 0.000 0.458 99 A N 0.316 122.879 122.820 -0.428 0.000 1.968 99 A HA -0.129 4.192 4.320 0.001 0.000 0.217 99 A C 2.519 179.960 177.584 -0.239 0.000 1.169 99 A CA 1.074 52.872 52.037 -0.399 0.000 0.638 99 A CB -0.611 18.046 19.000 -0.572 0.000 0.812 99 A HN 0.324 nan 8.150 nan 0.000 0.446 100 C N -0.650 118.531 119.300 -0.199 0.000 2.467 100 C HA 0.034 4.495 4.460 0.001 0.000 0.279 100 C C 2.541 177.445 174.990 -0.144 0.000 1.347 100 C CA 0.930 59.856 59.018 -0.153 0.000 1.748 100 C CB -0.910 26.769 27.740 -0.101 0.000 1.977 100 C HN 0.585 nan 8.230 nan 0.000 0.501 101 K N 0.721 121.048 120.400 -0.123 0.000 2.288 101 K HA -0.120 4.200 4.320 0.001 0.000 0.201 101 K C 2.201 178.736 176.600 -0.108 0.000 1.048 101 K CA 0.962 57.191 56.287 -0.095 0.000 0.956 101 K CB -0.049 32.409 32.500 -0.069 0.000 0.746 101 K HN 0.368 nan 8.250 nan 0.000 0.461 102 R N 1.139 121.562 120.500 -0.128 0.000 2.057 102 R HA -0.041 4.299 4.340 0.001 0.000 0.224 102 R C -0.054 176.166 176.300 -0.134 0.000 1.136 102 R CA 1.570 57.601 56.100 -0.116 0.000 0.968 102 R CB 0.213 30.443 30.300 -0.116 0.000 0.863 102 R HN -0.104 nan 8.270 nan 0.000 0.433 103 D N -0.123 120.178 120.400 -0.165 0.000 2.363 103 D HA 0.089 4.730 4.640 0.001 0.000 0.258 103 D C 0.249 176.379 176.300 -0.283 0.000 1.259 103 D CA -0.389 53.492 54.000 -0.199 0.000 0.921 103 D CB 0.590 41.302 40.800 -0.146 0.000 1.201 103 D HN 0.139 nan 8.370 nan 0.000 0.524 104 I N 2.600 122.930 120.570 -0.401 0.000 2.399 104 I HA -0.214 3.957 4.170 0.001 0.000 0.254 104 I C 1.603 177.267 176.117 -0.755 0.000 1.146 104 I CA 1.700 62.666 61.300 -0.556 0.000 1.412 104 I CB 0.057 37.635 38.000 -0.702 0.000 1.076 104 I HN 0.415 nan 8.210 nan 0.000 0.432 105 E N -0.173 119.575 120.200 -0.754 0.000 2.265 105 E HA -0.188 4.163 4.350 0.001 0.000 0.196 105 E C 2.139 178.630 176.600 -0.182 0.000 0.996 105 E CA 0.888 56.992 56.400 -0.494 0.000 0.832 105 E CB -0.250 29.300 29.700 -0.249 0.000 0.756 105 E HN 0.534 nan 8.360 nan 0.000 0.491 106 L N 0.580 121.701 121.223 -0.170 0.000 2.362 106 L HA -0.146 4.194 4.340 0.001 0.000 0.219 106 L C 2.277 179.125 176.870 -0.037 0.000 1.134 106 L CA 0.027 54.821 54.840 -0.076 0.000 0.807 106 L CB -0.222 41.789 42.059 -0.080 0.000 0.927 106 L HN 0.192 nan 8.230 nan 0.000 0.447 107 L N 0.041 121.232 121.223 -0.053 0.000 2.131 107 L HA -0.191 4.150 4.340 0.001 0.000 0.210 107 L C 2.275 179.193 176.870 0.080 0.000 1.092 107 L CA 1.604 56.459 54.840 0.024 0.000 0.759 107 L CB -0.407 41.686 42.059 0.057 0.000 0.903 107 L HN 0.158 nan 8.230 nan 0.000 0.435 108 L N -0.061 121.229 121.223 0.111 0.000 2.051 108 L HA -0.273 4.068 4.340 0.001 0.000 0.214 108 L C 2.386 179.299 176.870 0.072 0.000 1.076 108 L CA 2.062 56.973 54.840 0.119 0.000 0.758 108 L CB -0.884 41.254 42.059 0.132 0.000 0.890 108 L HN 0.433 nan 8.230 nan 0.000 0.433 109 K N -0.324 120.108 120.400 0.053 0.000 2.379 109 K HA 0.078 4.399 4.320 0.001 0.000 0.194 109 K C 1.577 178.204 176.600 0.045 0.000 1.031 109 K CA 0.533 56.847 56.287 0.045 0.000 1.037 109 K CB 0.292 32.817 32.500 0.042 0.000 0.824 109 K HN 0.340 nan 8.250 nan 0.000 0.516 110 L N 0.421 121.670 121.223 0.043 0.000 2.638 110 L HA 0.156 4.497 4.340 0.001 0.000 0.232 110 L C 2.018 178.909 176.870 0.036 0.000 1.099 110 L CA -0.221 54.645 54.840 0.043 0.000 0.883 110 L CB -0.035 42.048 42.059 0.040 0.000 1.136 110 L HN -0.017 nan 8.230 nan 0.000 0.492 111 I N 1.132 121.724 120.570 0.038 0.000 2.208 111 I HA -0.274 3.896 4.170 0.001 0.000 0.245 111 I C 2.534 178.659 176.117 0.015 0.000 1.097 111 I CA 1.740 63.057 61.300 0.028 0.000 1.363 111 I CB -0.139 37.881 38.000 0.033 0.000 1.051 111 I HN 0.173 nan 8.210 nan 0.000 0.413 112 A N 0.590 123.421 122.820 0.017 0.000 1.877 112 A HA -0.238 4.082 4.320 0.001 0.000 0.216 112 A C 2.136 179.726 177.584 0.010 0.000 1.186 112 A CA 2.080 54.123 52.037 0.010 0.000 0.620 112 A CB -1.048 17.960 19.000 0.012 0.000 0.822 112 A HN 0.633 nan 8.150 nan 0.000 0.443 113 N N 0.119 118.832 118.700 0.021 0.000 2.069 113 N HA -0.157 4.583 4.740 0.001 0.000 0.191 113 N C 1.816 177.337 175.510 0.019 0.000 1.031 113 N CA 1.560 54.626 53.050 0.026 0.000 0.852 113 N CB -0.427 38.086 38.487 0.043 0.000 1.018 113 N HN 0.459 nan 8.380 nan 0.000 0.423 114 L N 1.428 122.661 121.223 0.017 0.000 2.013 114 L HA -0.197 4.143 4.340 0.001 0.000 0.212 114 L C 2.301 179.164 176.870 -0.013 0.000 1.073 114 L CA 1.179 56.021 54.840 0.005 0.000 0.753 114 L CB -0.419 41.644 42.059 0.006 0.000 0.890 114 L HN 0.205 nan 8.230 nan 0.000 0.432 115 N N 0.132 118.822 118.700 -0.017 0.000 2.309 115 N HA -0.183 4.557 4.740 0.001 0.000 0.182 115 N C 1.849 177.342 175.510 -0.027 0.000 1.018 115 N CA 1.503 54.534 53.050 -0.032 0.000 0.876 115 N CB 0.034 38.500 38.487 -0.035 0.000 0.972 115 N HN 0.382 nan 8.380 nan 0.000 0.434 116 M N -0.541 119.050 119.600 -0.014 0.000 2.200 116 M HA 0.048 4.529 4.480 0.001 0.000 0.265 116 M C 1.725 178.018 176.300 -0.011 0.000 1.066 116 M CA 1.417 56.710 55.300 -0.011 0.000 1.127 116 M CB -0.724 31.874 32.600 -0.003 0.000 1.379 116 M HN -0.057 nan 8.290 nan 0.000 0.420 117 L N 0.093 121.312 121.223 -0.006 0.000 2.131 117 L HA -0.120 4.220 4.340 0.001 0.000 0.210 117 L C 2.464 179.320 176.870 -0.023 0.000 1.092 117 L CA 0.687 55.523 54.840 -0.006 0.000 0.759 117 L CB -0.914 41.148 42.059 0.006 0.000 0.903 117 L HN 0.431 nan 8.230 nan 0.000 0.435 118 L N -0.215 120.986 121.223 -0.036 0.000 2.353 118 L HA -0.125 4.215 4.340 0.001 0.000 0.220 118 L C 1.989 178.826 176.870 -0.053 0.000 1.133 118 L CA 1.567 56.373 54.840 -0.057 0.000 0.798 118 L CB -0.322 41.690 42.059 -0.079 0.000 0.922 118 L HN 0.104 nan 8.230 nan 0.000 0.445 119 R N -0.631 119.846 120.500 -0.039 0.000 2.546 119 R HA 0.137 4.477 4.340 0.001 0.000 0.320 119 R C 0.043 176.328 176.300 -0.025 0.000 1.021 119 R CA -0.292 55.787 56.100 -0.035 0.000 1.088 119 R CB -0.074 30.207 30.300 -0.032 0.000 1.278 119 R HN 0.332 nan 8.270 nan 0.000 0.557 120 D N 2.053 122.439 120.400 -0.023 0.000 2.449 120 D HA -0.097 4.544 4.640 0.001 0.000 0.236 120 D C 0.873 177.162 176.300 -0.018 0.000 1.149 120 D CA 0.499 54.490 54.000 -0.015 0.000 0.878 120 D CB 1.039 41.832 40.800 -0.011 0.000 1.198 120 D HN 0.373 nan 8.370 nan 0.000 0.446 121 E N 2.000 122.193 120.200 -0.012 0.000 2.274 121 E HA -0.134 4.216 4.350 0.001 0.000 0.194 121 E C 0.669 177.260 176.600 -0.014 0.000 0.996 121 E CA 0.241 56.634 56.400 -0.012 0.000 0.840 121 E CB 0.082 29.777 29.700 -0.008 0.000 0.772 121 E HN 0.245 nan 8.360 nan 0.000 0.491 122 N N 1.461 120.153 118.700 -0.013 0.000 2.434 122 N HA 0.012 4.753 4.740 0.001 0.000 0.272 122 N C 1.249 176.742 175.510 -0.028 0.000 1.040 122 N CA 0.066 53.107 53.050 -0.015 0.000 0.956 122 N CB 2.104 40.587 38.487 -0.007 0.000 1.108 122 N HN 0.068 nan 8.380 nan 0.000 0.481 123 V N 2.076 121.969 119.914 -0.035 0.000 2.490 123 V HA -0.175 3.946 4.120 0.001 0.000 0.250 123 V C 1.688 177.732 176.094 -0.084 0.000 1.061 123 V CA 1.295 63.561 62.300 -0.058 0.000 1.064 123 V CB -0.507 31.284 31.823 -0.053 0.000 0.670 123 V HN 0.603 nan 8.190 nan 0.000 0.461 124 N N 1.013 119.677 118.700 -0.060 0.000 2.188 124 N HA -0.061 4.680 4.740 0.001 0.000 0.184 124 N C 1.882 177.361 175.510 -0.053 0.000 1.018 124 N CA 1.698 54.710 53.050 -0.063 0.000 0.858 124 N CB -0.342 38.129 38.487 -0.025 0.000 0.989 124 N HN 0.522 nan 8.380 nan 0.000 0.426 125 V N 1.183 121.078 119.914 -0.032 0.000 2.343 125 V HA -0.153 3.967 4.120 0.001 0.000 0.247 125 V C 2.534 178.603 176.094 -0.042 0.000 1.051 125 V CA 1.102 63.390 62.300 -0.020 0.000 1.036 125 V CB -0.538 31.284 31.823 -0.003 0.000 0.654 125 V HN 0.033 nan 8.190 nan 0.000 0.451 126 V N 0.006 119.882 119.914 -0.063 0.000 2.295 126 V HA -0.291 3.830 4.120 0.001 0.000 0.246 126 V C 2.454 178.481 176.094 -0.113 0.000 1.049 126 V CA 2.143 64.395 62.300 -0.080 0.000 1.024 126 V CB -0.757 31.017 31.823 -0.082 0.000 0.648 126 V HN 0.555 nan 8.190 nan 0.000 0.447 127 K N 0.131 120.420 120.400 -0.185 0.000 2.057 127 K HA -0.232 4.089 4.320 0.001 0.000 0.207 127 K C 2.240 178.775 176.600 -0.109 0.000 1.049 127 K CA 1.491 57.574 56.287 -0.340 0.000 0.931 127 K CB -0.247 31.767 32.500 -0.811 0.000 0.714 127 K HN 0.220 nan 8.250 nan 0.000 0.440 128 K N 1.639 122.006 120.400 -0.056 0.000 2.063 128 K HA -0.117 4.203 4.320 0.001 0.000 0.208 128 K C 1.918 178.528 176.600 0.016 0.000 1.048 128 K CA 1.639 57.934 56.287 0.014 0.000 0.928 128 K CB -0.505 32.003 32.500 0.014 0.000 0.713 128 K HN 0.134 nan 8.250 nan 0.000 0.442 129 A N 0.685 123.497 122.820 -0.013 0.000 1.908 129 A HA -0.134 4.186 4.320 0.001 0.000 0.218 129 A C 2.267 179.836 177.584 -0.025 0.000 1.181 129 A CA 1.865 53.889 52.037 -0.021 0.000 0.627 129 A CB -0.711 18.264 19.000 -0.042 0.000 0.818 129 A HN 0.378 nan 8.150 nan 0.000 0.445 130 I N -0.521 120.031 120.570 -0.030 0.000 2.315 130 I HA -0.233 3.937 4.170 0.001 0.000 0.248 130 I C 2.282 178.450 176.117 0.086 0.000 1.117 130 I CA 0.968 62.248 61.300 -0.033 0.000 1.404 130 I CB -0.337 37.661 38.000 -0.004 0.000 1.071 130 I HN 0.285 nan 8.210 nan 0.000 0.419 131 L N -0.068 121.232 121.223 0.128 0.000 2.093 131 L HA -0.165 4.175 4.340 0.001 0.000 0.208 131 L C 2.592 179.529 176.870 0.112 0.000 1.085 131 L CA 1.343 56.266 54.840 0.139 0.000 0.755 131 L CB -0.857 41.284 42.059 0.137 0.000 0.904 131 L HN 0.211 nan 8.230 nan 0.000 0.435 132 T N -0.549 114.053 114.554 0.079 0.000 2.821 132 T HA -0.128 4.222 4.350 0.001 0.000 0.267 132 T C 1.935 176.699 174.700 0.107 0.000 1.046 132 T CA 1.058 63.198 62.100 0.067 0.000 1.139 132 T CB -0.051 68.837 68.868 0.033 0.000 0.871 132 T HN 0.117 nan 8.240 nan 0.000 0.454 133 M N 1.106 120.778 119.600 0.120 0.000 2.374 133 M HA 0.001 4.482 4.480 0.001 0.000 0.264 133 M C 2.300 178.856 176.300 0.426 0.000 1.067 133 M CA 1.122 56.544 55.300 0.204 0.000 1.103 133 M CB -1.417 31.195 32.600 0.020 0.000 1.402 133 M HN 0.197 nan 8.290 nan 0.000 0.444 134 T N 0.148 114.933 114.554 0.384 0.000 2.904 134 T HA -0.092 4.259 4.350 0.001 0.000 0.267 134 T C 1.889 176.694 174.700 0.175 0.000 1.059 134 T CA 0.903 63.191 62.100 0.314 0.000 1.137 134 T CB 0.109 69.117 68.868 0.233 0.000 0.879 134 T HN 0.307 nan 8.240 nan 0.000 0.467 135 Q N 0.671 120.566 119.800 0.158 0.000 2.089 135 Q HA 0.216 4.557 4.340 0.001 0.000 0.195 135 Q C 2.458 178.548 176.000 0.150 0.000 0.963 135 Q CA 0.856 56.731 55.803 0.120 0.000 0.834 135 Q CB -0.529 28.255 28.738 0.078 0.000 0.906 135 Q HN 0.444 nan 8.270 nan 0.000 0.452 136 L N -0.452 120.873 121.223 0.171 0.000 2.156 136 L HA -0.130 4.210 4.340 0.001 0.000 0.208 136 L C 2.366 179.377 176.870 0.235 0.000 1.095 136 L CA 0.861 55.798 54.840 0.162 0.000 0.770 136 L CB -0.554 41.578 42.059 0.123 0.000 0.914 136 L HN 0.187 nan 8.230 nan 0.000 0.439 137 Y N 2.225 122.644 120.300 0.198 0.000 2.081 137 Y HA -0.369 4.182 4.550 0.001 0.000 0.280 137 Y C 2.651 178.700 175.900 0.249 0.000 1.163 137 Y CA 2.332 60.578 58.100 0.244 0.000 1.135 137 Y CB -0.081 38.544 38.460 0.274 0.000 0.970 137 Y HN 0.153 nan 8.280 nan 0.000 0.498 138 K N -1.158 119.484 120.400 0.404 0.000 2.288 138 K HA -0.040 4.281 4.320 0.001 0.000 0.201 138 K C 1.687 178.375 176.600 0.148 0.000 1.048 138 K CA 1.418 57.863 56.287 0.265 0.000 0.956 138 K CB -0.543 32.090 32.500 0.223 0.000 0.746 138 K HN 0.270 nan 8.250 nan 0.000 0.461 139 V N 1.849 121.850 119.914 0.144 0.000 2.379 139 V HA -0.154 3.966 4.120 0.001 0.000 0.245 139 V C 2.648 178.833 176.094 0.152 0.000 1.044 139 V CA 1.810 64.178 62.300 0.113 0.000 1.036 139 V CB -0.477 31.390 31.823 0.074 0.000 0.664 139 V HN 0.487 nan 8.190 nan 0.000 0.453 140 A N 0.067 123.003 122.820 0.193 0.000 1.902 140 A HA -0.197 4.124 4.320 0.001 0.000 0.217 140 A C 2.159 179.840 177.584 0.163 0.000 1.181 140 A CA 2.081 54.306 52.037 0.314 0.000 0.623 140 A CB -0.555 18.670 19.000 0.375 0.000 0.818 140 A HN 0.450 nan 8.150 nan 0.000 0.443 141 L N -0.253 120.976 121.223 0.010 0.000 2.093 141 L HA -0.148 4.192 4.340 0.001 0.000 0.208 141 L C 2.475 179.224 176.870 -0.202 0.000 1.085 141 L CA 2.571 57.220 54.840 -0.320 0.000 0.755 141 L CB -0.739 41.179 42.059 -0.236 0.000 0.904 141 L HN 0.603 nan 8.230 nan 0.000 0.435 142 Q N -1.552 118.235 119.800 -0.022 0.000 2.050 142 Q HA -0.292 4.049 4.340 0.001 0.000 0.202 142 Q C 2.095 178.147 176.000 0.087 0.000 0.980 142 Q CA 2.366 58.184 55.803 0.026 0.000 0.840 142 Q CB -0.584 28.196 28.738 0.071 0.000 0.898 142 Q HN 0.642 nan 8.270 nan 0.000 0.424 143 W N 0.547 121.800 121.300 -0.078 0.000 2.338 143 W HA -0.210 4.450 4.660 0.000 0.000 0.304 143 W C 1.691 178.152 176.519 -0.096 0.000 1.212 143 W CA 1.412 58.719 57.345 -0.063 0.000 1.264 143 W CB -0.331 29.107 29.460 -0.037 0.000 1.142 143 W HN 0.224 nan 8.180 nan 0.000 0.512 144 M N -0.003 119.418 119.600 -0.298 0.000 2.080 144 M HA -0.185 4.296 4.480 0.001 0.000 0.260 144 M C 1.919 178.004 176.300 -0.358 0.000 1.068 144 M CA 1.615 56.601 55.300 -0.524 0.000 1.109 144 M CB -1.829 30.300 32.600 -0.785 0.000 1.342 144 M HN -0.068 nan 8.290 nan 0.000 0.405 145 V N 0.124 119.838 119.914 -0.333 0.000 2.453 145 V HA -0.207 3.913 4.120 0.001 0.000 0.247 145 V C 2.253 178.349 176.094 0.003 0.000 1.048 145 V CA 1.377 63.495 62.300 -0.303 0.000 1.049 145 V CB -0.680 30.996 31.823 -0.244 0.000 0.672 145 V HN 0.463 nan 8.190 nan 0.000 0.457 146 K N 0.272 120.682 120.400 0.017 0.000 2.365 146 K HA 0.033 4.354 4.320 0.001 0.000 0.199 146 K C 0.782 177.429 176.600 0.080 0.000 1.045 146 K CA 0.390 56.720 56.287 0.072 0.000 0.962 146 K CB -0.046 32.510 32.500 0.092 0.000 0.759 146 K HN 0.394 nan 8.250 nan 0.000 0.469 147 S N 0.868 116.591 115.700 0.039 0.000 2.537 147 S HA 0.224 4.695 4.470 0.001 0.000 0.275 147 S C 0.630 175.264 174.600 0.057 0.000 1.272 147 S CA -0.603 57.598 58.200 0.002 0.000 1.050 147 S CB 1.566 64.655 63.200 -0.185 0.000 0.961 147 S HN 0.198 nan 8.310 nan 0.000 0.496 148 R N 0.989 121.501 120.500 0.021 0.000 2.167 148 R HA 0.152 4.492 4.340 0.001 0.000 0.201 148 R C 0.371 176.710 176.300 0.064 0.000 1.024 148 R CA 0.147 56.239 56.100 -0.015 0.000 1.053 148 R CB -0.211 30.064 30.300 -0.041 0.000 0.987 148 R HN 0.559 nan 8.270 nan 0.000 0.493 149 V N 0.071 120.011 119.914 0.043 0.000 2.347 149 V HA 0.596 4.716 4.120 0.001 0.000 0.280 149 V C -0.322 175.748 176.094 -0.039 0.000 1.021 149 V CA -0.694 61.637 62.300 0.051 0.000 0.847 149 V CB 1.058 32.900 31.823 0.030 0.000 0.990 149 V HN 0.071 nan 8.190 nan 0.000 0.444 150 I N 5.239 125.729 120.570 -0.133 0.000 2.478 150 I HA 0.434 4.604 4.170 0.001 0.000 0.287 150 I C 0.568 176.494 176.117 -0.319 0.000 1.042 150 I CA -0.439 60.639 61.300 -0.370 0.000 1.067 150 I CB 2.499 40.017 38.000 -0.803 0.000 1.233 150 I HN 0.893 nan 8.210 nan 0.000 0.431 151 S N 3.406 118.988 115.700 -0.197 0.000 2.600 151 S HA 0.174 4.645 4.470 0.001 0.000 0.265 151 S C 0.840 175.356 174.600 -0.140 0.000 1.325 151 S CA -0.367 57.764 58.200 -0.116 0.000 1.002 151 S CB 1.365 64.536 63.200 -0.048 0.000 0.921 151 S HN 0.631 nan 8.310 nan 0.000 0.554 152 E N 0.177 120.334 120.200 -0.072 0.000 2.110 152 E HA -0.082 4.269 4.350 0.001 0.000 0.193 152 E C 1.708 178.284 176.600 -0.039 0.000 0.988 152 E CA 0.823 57.193 56.400 -0.050 0.000 0.804 152 E CB -0.328 29.366 29.700 -0.010 0.000 0.745 152 E HN 0.547 nan 8.360 nan 0.000 0.458 153 L N 0.952 122.161 121.223 -0.023 0.000 2.046 153 L HA -0.185 4.156 4.340 0.001 0.000 0.208 153 L C 2.249 179.121 176.870 0.003 0.000 1.077 153 L CA 1.860 56.702 54.840 0.004 0.000 0.747 153 L CB -0.603 41.471 42.059 0.025 0.000 0.896 153 L HN 0.153 nan 8.230 nan 0.000 0.432 154 Q N -0.764 119.010 119.800 -0.044 0.000 2.084 154 Q HA -0.248 4.093 4.340 0.001 0.000 0.202 154 Q C 2.117 178.040 176.000 -0.128 0.000 0.978 154 Q CA 1.880 57.617 55.803 -0.111 0.000 0.844 154 Q CB -0.038 28.525 28.738 -0.292 0.000 0.898 154 Q HN 0.612 nan 8.270 nan 0.000 0.426 155 E N -0.397 119.716 120.200 -0.145 0.000 2.077 155 E HA -0.207 4.144 4.350 0.001 0.000 0.193 155 E C 1.839 178.474 176.600 0.058 0.000 0.989 155 E CA 0.906 57.273 56.400 -0.056 0.000 0.800 155 E CB -0.072 29.581 29.700 -0.078 0.000 0.746 155 E HN 0.462 nan 8.360 nan 0.000 0.452 156 A N 0.676 123.511 122.820 0.026 0.000 1.877 156 A HA -0.237 4.084 4.320 0.001 0.000 0.216 156 A C 2.430 180.033 177.584 0.032 0.000 1.186 156 A CA 1.448 53.502 52.037 0.028 0.000 0.620 156 A CB -1.197 17.815 19.000 0.019 0.000 0.822 156 A HN 0.533 nan 8.150 nan 0.000 0.443 157 C N -0.840 118.497 119.300 0.061 0.000 2.398 157 C HA -0.182 4.279 4.460 0.001 0.000 0.276 157 C C 2.539 177.577 174.990 0.080 0.000 1.222 157 C CA 1.418 60.489 59.018 0.089 0.000 1.746 157 C CB -1.461 26.379 27.740 0.168 0.000 2.039 157 C HN 0.755 nan 8.230 nan 0.000 0.470 158 W N 1.523 122.802 121.300 -0.035 0.000 2.363 158 W HA -0.094 4.566 4.660 0.000 0.000 0.296 158 W C 1.746 178.251 176.519 -0.024 0.000 1.212 158 W CA 1.839 59.152 57.345 -0.054 0.000 1.260 158 W CB -0.538 28.854 29.460 -0.114 0.000 1.131 158 W HN 0.420 nan 8.180 nan 0.000 0.530 159 D N 0.560 120.826 120.400 -0.223 0.000 2.178 159 D HA -0.204 4.436 4.640 0.001 0.000 0.201 159 D C 1.951 178.093 176.300 -0.264 0.000 0.980 159 D CA 1.479 55.322 54.000 -0.262 0.000 0.842 159 D CB -0.580 40.187 40.800 -0.056 0.000 0.948 159 D HN 0.182 nan 8.370 nan 0.000 0.472 160 M N 0.128 119.617 119.600 -0.185 0.000 2.099 160 M HA -0.098 4.383 4.480 0.001 0.000 0.262 160 M C 2.090 178.279 176.300 -0.186 0.000 1.067 160 M CA 0.890 56.109 55.300 -0.134 0.000 1.124 160 M CB -0.282 32.281 32.600 -0.062 0.000 1.353 160 M HN -0.174 nan 8.290 nan 0.000 0.410 161 V N -1.102 118.654 119.914 -0.263 0.000 2.287 161 V HA -0.292 3.829 4.120 0.001 0.000 0.248 161 V C 2.476 178.386 176.094 -0.307 0.000 1.053 161 V CA 2.148 64.289 62.300 -0.266 0.000 1.027 161 V CB -1.059 30.568 31.823 -0.327 0.000 0.646 161 V HN 0.609 nan 8.190 nan 0.000 0.447 162 S N -0.425 114.893 115.700 -0.636 0.000 2.368 162 S HA -0.178 4.292 4.470 0.001 0.000 0.225 162 S C 2.113 176.626 174.600 -0.144 0.000 1.030 162 S CA 1.627 59.588 58.200 -0.398 0.000 0.999 162 S CB -0.330 62.489 63.200 -0.635 0.000 0.844 162 S HN 0.623 nan 8.310 nan 0.000 0.459 163 A N 1.207 123.929 122.820 -0.163 0.000 1.930 163 A HA 0.017 4.337 4.320 0.001 0.000 0.217 163 A C 2.228 179.760 177.584 -0.086 0.000 1.175 163 A CA 1.613 53.592 52.037 -0.096 0.000 0.627 163 A CB -0.653 18.294 19.000 -0.088 0.000 0.815 163 A HN 0.679 nan 8.150 nan 0.000 0.443 164 M N -0.454 119.087 119.600 -0.099 0.000 2.229 164 M HA -0.084 4.396 4.480 0.001 0.000 0.264 164 M C 2.200 178.409 176.300 -0.152 0.000 1.063 164 M CA 1.446 56.679 55.300 -0.112 0.000 1.114 164 M CB -0.204 32.336 32.600 -0.100 0.000 1.387 164 M HN 0.429 nan 8.290 nan 0.000 0.420 165 A N 0.209 122.990 122.820 -0.065 0.000 1.877 165 A HA -0.042 4.279 4.320 0.001 0.000 0.216 165 A C 2.287 179.848 177.584 -0.039 0.000 1.186 165 A CA 1.763 53.784 52.037 -0.026 0.000 0.620 165 A CB -1.736 17.405 19.000 0.234 0.000 0.822 165 A HN 0.608 nan 8.150 nan 0.000 0.443 166 G N -0.191 108.593 108.800 -0.026 0.000 2.469 166 G HA2 -0.308 3.653 3.960 0.001 0.000 0.219 166 G HA3 -0.308 3.653 3.960 0.001 0.000 0.219 166 G C 1.164 176.024 174.900 -0.066 0.000 1.150 166 G CA 1.351 46.430 45.100 -0.034 0.000 0.763 166 G HN 0.461 nan 8.290 nan 0.000 0.561 167 D N 0.425 120.767 120.400 -0.096 0.000 2.144 167 D HA -0.042 4.599 4.640 0.001 0.000 0.200 167 D C 2.541 178.759 176.300 -0.137 0.000 0.978 167 D CA 0.422 54.359 54.000 -0.106 0.000 0.833 167 D CB -0.132 40.602 40.800 -0.110 0.000 0.961 167 D HN 0.397 nan 8.370 nan 0.000 0.470 168 I N 0.481 120.919 120.570 -0.220 0.000 2.394 168 I HA -0.179 3.991 4.170 0.001 0.000 0.251 168 I C 2.224 178.260 176.117 -0.134 0.000 1.136 168 I CA 0.524 61.661 61.300 -0.272 0.000 1.425 168 I CB -0.048 37.563 38.000 -0.648 0.000 1.079 168 I HN -0.050 nan 8.210 nan 0.000 0.425 169 I N 0.486 121.013 120.570 -0.073 0.000 2.315 169 I HA -0.274 3.897 4.170 0.001 0.000 0.248 169 I C 2.324 178.405 176.117 -0.059 0.000 1.117 169 I CA 1.321 62.596 61.300 -0.043 0.000 1.404 169 I CB -0.231 37.753 38.000 -0.027 0.000 1.071 169 I HN 0.194 nan 8.210 nan 0.000 0.419 170 L N 0.127 121.315 121.223 -0.058 0.000 2.191 170 L HA -0.179 4.162 4.340 0.001 0.000 0.212 170 L C 2.245 179.090 176.870 -0.042 0.000 1.103 170 L CA 1.000 55.812 54.840 -0.046 0.000 0.769 170 L CB -0.381 41.651 42.059 -0.045 0.000 0.908 170 L HN 0.295 nan 8.230 nan 0.000 0.438 171 L N -0.546 120.641 121.223 -0.059 0.000 2.551 171 L HA -0.127 4.213 4.340 0.001 0.000 0.228 171 L C 2.210 179.061 176.870 -0.032 0.000 1.153 171 L CA 0.251 55.062 54.840 -0.048 0.000 0.851 171 L CB -0.272 41.746 42.059 -0.068 0.000 0.959 171 L HN 0.309 nan 8.230 nan 0.000 0.451 172 L N -0.313 120.877 121.223 -0.055 0.000 2.263 172 L HA -0.230 4.110 4.340 0.001 0.000 0.216 172 L C 1.241 178.189 176.870 0.131 0.000 1.111 172 L CA 1.014 55.824 54.840 -0.051 0.000 0.773 172 L CB -0.357 41.602 42.059 -0.166 0.000 0.906 172 L HN 0.343 nan 8.230 nan 0.000 0.439 173 D N -0.930 119.505 120.400 0.059 0.000 2.342 173 D HA 0.030 4.671 4.640 0.001 0.000 0.221 173 D C 0.921 177.237 176.300 0.026 0.000 1.101 173 D CA 0.145 54.172 54.000 0.043 0.000 0.837 173 D CB 0.364 41.165 40.800 0.002 0.000 0.938 173 D HN 0.046 nan 8.370 nan 0.000 0.508 174 S N 1.504 117.222 115.700 0.030 0.000 2.566 174 S HA -0.055 4.416 4.470 0.001 0.000 0.280 174 S C 1.067 175.684 174.600 0.029 0.000 1.343 174 S CA -0.325 57.886 58.200 0.018 0.000 1.036 174 S CB 0.957 64.165 63.200 0.013 0.000 0.866 174 S HN 0.150 nan 8.310 nan 0.000 0.526 175 D N 2.245 122.655 120.400 0.016 0.000 2.340 175 D HA -0.032 4.609 4.640 0.001 0.000 0.220 175 D C 0.304 176.617 176.300 0.022 0.000 1.039 175 D CA 0.161 54.172 54.000 0.018 0.000 0.866 175 D CB -0.440 40.365 40.800 0.009 0.000 0.913 175 D HN 0.394 nan 8.370 nan 0.000 0.523 176 N N 0.972 119.685 118.700 0.021 0.000 2.422 176 N HA 0.009 4.749 4.740 0.001 0.000 0.266 176 N C -0.035 175.501 175.510 0.043 0.000 1.007 176 N CA -0.208 52.855 53.050 0.021 0.000 0.941 176 N CB 1.696 40.185 38.487 0.003 0.000 1.115 176 N HN -0.163 nan 8.380 nan 0.000 0.492 177 D N 2.799 123.228 120.400 0.050 0.000 2.144 177 D HA -0.035 4.605 4.640 0.001 0.000 0.200 177 D C 1.726 178.080 176.300 0.090 0.000 0.978 177 D CA 1.471 55.516 54.000 0.074 0.000 0.833 177 D CB -0.019 40.820 40.800 0.064 0.000 0.961 177 D HN 0.786 nan 8.370 nan 0.000 0.470 178 G N -0.039 108.805 108.800 0.073 0.000 2.421 178 G HA2 -0.136 3.824 3.960 0.001 0.000 0.217 178 G HA3 -0.136 3.824 3.960 0.001 0.000 0.217 178 G C 1.740 176.708 174.900 0.114 0.000 1.143 178 G CA 0.251 45.416 45.100 0.107 0.000 0.784 178 G HN 0.309 nan 8.290 nan 0.000 0.541 179 I N 0.168 120.751 120.570 0.021 0.000 2.252 179 I HA -0.147 4.024 4.170 0.001 0.000 0.245 179 I C 3.039 179.191 176.117 0.059 0.000 1.102 179 I CA 0.838 62.136 61.300 -0.004 0.000 1.385 179 I CB -0.151 37.830 38.000 -0.032 0.000 1.064 179 I HN 0.093 nan 8.210 nan 0.000 0.414 180 R N 0.029 120.572 120.500 0.072 0.000 2.083 180 R HA -0.160 4.180 4.340 0.001 0.000 0.237 180 R C 2.299 178.627 176.300 0.047 0.000 1.137 180 R CA 2.055 58.195 56.100 0.066 0.000 0.951 180 R CB -0.830 29.571 30.300 0.168 0.000 0.851 180 R HN 0.334 nan 8.270 nan 0.000 0.434 181 T N 0.050 114.672 114.554 0.113 0.000 2.684 181 T HA -0.165 4.185 4.350 0.001 0.000 0.267 181 T C 1.469 176.195 174.700 0.044 0.000 1.036 181 T CA 1.772 63.919 62.100 0.079 0.000 1.148 181 T CB -0.320 68.607 68.868 0.098 0.000 0.863 181 T HN 0.390 nan 8.240 nan 0.000 0.436 182 H N 0.894 119.960 119.070 -0.006 0.000 2.389 182 H HA 0.255 4.812 4.556 0.001 0.000 0.299 182 H C 2.396 177.728 175.328 0.006 0.000 1.081 182 H CA 1.093 57.143 56.048 0.003 0.000 1.345 182 H CB -0.595 29.168 29.762 0.002 0.000 1.393 182 H HN 0.386 nan 8.280 nan 0.000 0.520 183 A N 0.774 123.650 122.820 0.093 0.000 1.902 183 A HA -0.143 4.177 4.320 0.001 0.000 0.217 183 A C 2.371 179.952 177.584 -0.006 0.000 1.181 183 A CA 1.552 53.604 52.037 0.025 0.000 0.623 183 A CB -0.796 18.172 19.000 -0.052 0.000 0.818 183 A HN 0.359 nan 8.150 nan 0.000 0.443 184 I N -0.397 120.114 120.570 -0.098 0.000 2.163 184 I HA -0.292 3.879 4.170 0.001 0.000 0.243 184 I C 2.330 178.391 176.117 -0.093 0.000 1.085 184 I CA 1.452 62.656 61.300 -0.160 0.000 1.347 184 I CB -0.281 37.607 38.000 -0.187 0.000 1.044 184 I HN 0.164 nan 8.210 nan 0.000 0.408 185 K N 0.393 120.761 120.400 -0.054 0.000 2.097 185 K HA -0.187 4.134 4.320 0.001 0.000 0.206 185 K C 2.033 178.619 176.600 -0.024 0.000 1.049 185 K CA 1.568 57.825 56.287 -0.050 0.000 0.933 185 K CB -0.811 31.655 32.500 -0.057 0.000 0.717 185 K HN 0.297 nan 8.250 nan 0.000 0.442 186 F N 1.450 121.343 119.950 -0.096 0.000 2.146 186 F HA -0.177 4.351 4.527 0.001 0.000 0.298 186 F C 2.028 177.741 175.800 -0.146 0.000 1.096 186 F CA 0.890 58.829 58.000 -0.103 0.000 1.275 186 F CB -0.148 38.800 39.000 -0.087 0.000 1.008 186 F HN -0.276 nan 8.300 nan 0.000 0.480 187 V N 0.857 120.731 119.914 -0.068 0.000 2.343 187 V HA -0.320 3.801 4.120 0.001 0.000 0.247 187 V C 2.392 178.324 176.094 -0.269 0.000 1.051 187 V CA 2.221 64.409 62.300 -0.187 0.000 1.036 187 V CB -0.818 30.932 31.823 -0.121 0.000 0.654 187 V HN 0.481 nan 8.190 nan 0.000 0.451 188 E N 0.451 120.526 120.200 -0.209 0.000 2.086 188 E HA -0.283 4.067 4.350 0.001 0.000 0.205 188 E C 2.232 178.704 176.600 -0.214 0.000 1.027 188 E CA 2.003 58.292 56.400 -0.184 0.000 0.830 188 E CB -0.578 29.041 29.700 -0.135 0.000 0.751 188 E HN 0.574 nan 8.360 nan 0.000 0.456 189 G N 0.859 109.490 108.800 -0.281 0.000 2.408 189 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 189 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 189 G C 1.506 176.198 174.900 -0.347 0.000 1.150 189 G CA 0.778 45.710 45.100 -0.279 0.000 0.776 189 G HN 0.306 nan 8.290 nan 0.000 0.542 190 L N 0.715 121.604 121.223 -0.557 0.000 2.027 190 L HA 0.121 4.461 4.340 0.001 0.000 0.206 190 L C 2.694 179.400 176.870 -0.274 0.000 1.074 190 L CA 1.304 55.808 54.840 -0.560 0.000 0.745 190 L CB -0.378 41.239 42.059 -0.737 0.000 0.898 190 L HN 0.242 nan 8.230 nan 0.000 0.433 191 I N -1.523 118.907 120.570 -0.233 0.000 2.208 191 I HA -0.310 3.861 4.170 0.001 0.000 0.245 191 I C 2.273 178.375 176.117 -0.024 0.000 1.097 191 I CA 1.251 62.459 61.300 -0.152 0.000 1.363 191 I CB -0.390 37.481 38.000 -0.215 0.000 1.051 191 I HN 0.102 nan 8.210 nan 0.000 0.413 192 V N 0.155 120.047 119.914 -0.036 0.000 2.379 192 V HA -0.219 3.901 4.120 0.001 0.000 0.245 192 V C 2.451 178.574 176.094 0.048 0.000 1.044 192 V CA 2.289 64.611 62.300 0.035 0.000 1.036 192 V CB -0.774 31.052 31.823 0.005 0.000 0.664 192 V HN 0.451 nan 8.190 nan 0.000 0.453 193 T N 0.645 115.205 114.554 0.011 0.000 2.788 193 T HA -0.050 4.300 4.350 0.001 0.000 0.268 193 T C 1.412 176.169 174.700 0.095 0.000 1.044 193 T CA 1.198 63.334 62.100 0.061 0.000 1.139 193 T CB -0.225 68.697 68.868 0.090 0.000 0.867 193 T HN 0.302 nan 8.240 nan 0.000 0.454 194 L N 2.060 123.336 121.223 0.087 0.000 2.783 194 L HA 0.300 4.640 4.340 0.001 0.000 0.236 194 L C 0.501 177.510 176.870 0.232 0.000 1.225 194 L CA -0.409 54.508 54.840 0.128 0.000 1.026 194 L CB -0.441 41.677 42.059 0.098 0.000 1.314 194 L HN 0.204 nan 8.230 nan 0.000 0.489 195 S N -1.246 114.598 115.700 0.240 0.000 2.595 195 S HA 0.711 5.182 4.470 0.001 0.000 0.281 195 S C -2.996 171.678 174.600 0.123 0.000 1.117 195 S CA -1.607 56.797 58.200 0.338 0.000 0.873 195 S CB 2.434 65.976 63.200 0.569 0.000 1.108 195 S HN -0.193 nan 8.310 nan 0.000 0.477 196 P HA 0.372 nan 4.420 nan 0.000 0.279 196 P C -0.763 176.530 177.300 -0.013 0.000 1.239 196 P CA -0.535 62.556 63.100 -0.015 0.000 0.789 196 P CB 0.438 32.096 31.700 -0.070 0.000 0.933 197 R N 2.276 122.779 120.500 0.004 0.000 2.623 197 R HA 0.283 4.623 4.340 0.001 0.000 0.271 197 R C 0.634 176.925 176.300 -0.015 0.000 1.043 197 R CA 0.356 56.456 56.100 0.001 0.000 1.083 197 R CB 0.112 30.416 30.300 0.007 0.000 0.974 197 R HN 0.482 nan 8.270 nan 0.000 0.436 198 M N 0.810 120.402 119.600 -0.013 0.000 2.761 198 M HA 0.307 4.787 4.480 0.001 0.000 0.305 198 M C 0.957 177.259 176.300 0.003 0.000 1.235 198 M CA -0.777 54.512 55.300 -0.017 0.000 0.850 198 M CB 1.457 34.038 32.600 -0.032 0.000 1.744 198 M HN 0.710 nan 8.290 nan 0.000 0.480 199 A N 0.662 123.483 122.820 0.002 0.000 1.940 199 A HA -0.171 4.149 4.320 0.001 0.000 0.219 199 A C 1.135 178.732 177.584 0.021 0.000 1.176 199 A CA 2.305 54.346 52.037 0.007 0.000 0.631 199 A CB -0.768 18.233 19.000 0.002 0.000 0.814 199 A HN 0.863 nan 8.150 nan 0.000 0.446 200 D N -0.480 119.948 120.400 0.047 0.000 2.339 200 D HA 0.097 4.738 4.640 0.001 0.000 0.217 200 D C 0.159 176.555 176.300 0.160 0.000 1.050 200 D CA 0.171 54.225 54.000 0.090 0.000 0.856 200 D CB -0.600 40.285 40.800 0.143 0.000 0.922 200 D HN 0.146 nan 8.370 nan 0.000 0.518 201 S N 1.026 116.793 115.700 0.111 0.000 2.552 201 S HA 0.004 4.474 4.470 0.001 0.000 0.289 201 S C 0.314 174.982 174.600 0.113 0.000 1.304 201 S CA -0.074 58.203 58.200 0.128 0.000 1.063 201 S CB 0.793 64.028 63.200 0.058 0.000 0.848 201 S HN 0.153 nan 8.310 nan 0.000 0.499 202 E N 2.529 122.824 120.200 0.158 0.000 2.130 202 E HA 0.235 4.586 4.350 0.001 0.000 0.284 202 E C -0.618 176.015 176.600 0.055 0.000 1.018 202 E CA -0.328 56.121 56.400 0.082 0.000 0.817 202 E CB 0.714 30.478 29.700 0.108 0.000 1.078 202 E HN 0.348 nan 8.360 nan 0.000 0.396 203 I N 4.758 125.341 120.570 0.022 0.000 2.382 203 I HA 0.252 4.423 4.170 0.001 0.000 0.286 203 I C -2.151 173.965 176.117 -0.001 0.000 1.002 203 I CA -2.776 58.529 61.300 0.008 0.000 1.135 203 I CB 0.644 38.637 38.000 -0.012 0.000 1.288 203 I HN 0.140 nan 8.210 nan 0.000 0.448 204 P HA 0.061 nan 4.420 nan 0.000 0.261 204 P C 0.895 178.190 177.300 -0.009 0.000 1.165 204 P CA 0.120 63.223 63.100 0.004 0.000 0.759 204 P CB 0.668 32.374 31.700 0.010 0.000 0.772 205 R N 2.677 123.173 120.500 -0.007 0.000 2.133 205 R HA -0.224 4.116 4.340 0.001 0.000 0.245 205 R C 2.058 178.352 176.300 -0.010 0.000 1.137 205 R CA 1.896 57.989 56.100 -0.011 0.000 0.947 205 R CB -0.397 29.903 30.300 -0.000 0.000 0.865 205 R HN 0.467 nan 8.270 nan 0.000 0.437 206 R N 0.161 120.664 120.500 0.004 0.000 2.152 206 R HA -0.118 4.222 4.340 0.001 0.000 0.232 206 R C 1.462 177.771 176.300 0.016 0.000 1.117 206 R CA 1.206 57.316 56.100 0.016 0.000 0.981 206 R CB -0.035 30.277 30.300 0.020 0.000 0.870 206 R HN 0.375 nan 8.270 nan 0.000 0.451 207 Q N -0.253 119.547 119.800 -0.001 0.000 2.204 207 Q HA -0.012 4.328 4.340 0.001 0.000 0.209 207 Q C 0.941 176.919 176.000 -0.037 0.000 0.861 207 Q CA -0.092 55.711 55.803 0.001 0.000 0.971 207 Q CB 0.881 29.623 28.738 0.006 0.000 1.095 207 Q HN 0.189 nan 8.270 nan 0.000 0.486 208 E N 0.253 120.392 120.200 -0.102 0.000 2.204 208 E HA -0.188 4.163 4.350 0.001 0.000 0.195 208 E C 0.499 176.864 176.600 -0.392 0.000 0.990 208 E CA 1.402 57.645 56.400 -0.260 0.000 0.821 208 E CB 0.190 29.671 29.700 -0.365 0.000 0.750 208 E HN 0.508 nan 8.360 nan 0.000 0.477 209 H N -0.522 118.560 119.070 0.021 0.000 2.592 209 H HA 0.226 4.782 4.556 0.001 0.000 0.279 209 H C -0.611 174.733 175.328 0.026 0.000 1.089 209 H CA -0.335 55.726 56.048 0.022 0.000 1.150 209 H CB 0.378 30.151 29.762 0.018 0.000 1.575 209 H HN 0.038 nan 8.280 nan 0.000 0.547 210 D N 1.029 121.481 120.400 0.087 0.000 2.443 210 D HA 0.017 4.657 4.640 0.001 0.000 0.239 210 D C 0.426 176.767 176.300 0.070 0.000 1.136 210 D CA -0.153 53.892 54.000 0.075 0.000 0.879 210 D CB 0.952 41.785 40.800 0.055 0.000 1.195 210 D HN 0.198 nan 8.370 nan 0.000 0.443 211 I N 1.377 121.991 120.570 0.073 0.000 2.836 211 I HA 0.110 4.280 4.170 0.001 0.000 0.285 211 I C 0.291 176.445 176.117 0.061 0.000 1.174 211 I CA 0.681 62.017 61.300 0.061 0.000 1.405 211 I CB 0.356 38.386 38.000 0.049 0.000 1.385 211 I HN 0.463 nan 8.210 nan 0.000 0.594 212 S N 5.914 121.646 115.700 0.053 0.000 2.685 212 S HA 0.361 4.831 4.470 0.001 0.000 0.282 212 S C 0.545 175.175 174.600 0.050 0.000 1.159 212 S CA -0.902 57.331 58.200 0.056 0.000 0.833 212 S CB 0.998 64.227 63.200 0.048 0.000 1.151 212 S HN 0.700 nan 8.310 nan 0.000 0.485 213 L N 1.394 122.643 121.223 0.043 0.000 2.043 213 L HA -0.154 4.187 4.340 0.001 0.000 0.212 213 L C 2.177 179.104 176.870 0.095 0.000 1.075 213 L CA 2.668 57.509 54.840 0.002 0.000 0.752 213 L CB -0.851 41.160 42.059 -0.080 0.000 0.891 213 L HN 0.996 nan 8.230 nan 0.000 0.432 214 D N -0.909 119.545 120.400 0.091 0.000 2.311 214 D HA -0.263 4.377 4.640 0.001 0.000 0.212 214 D C 1.797 178.151 176.300 0.090 0.000 0.972 214 D CA 0.782 54.847 54.000 0.109 0.000 0.887 214 D CB -0.270 40.558 40.800 0.046 0.000 0.915 214 D HN 0.197 nan 8.370 nan 0.000 0.497 215 R N -0.034 120.511 120.500 0.075 0.000 2.299 215 R HA 0.333 4.673 4.340 0.001 0.000 0.197 215 R C 0.429 176.763 176.300 0.057 0.000 0.971 215 R CA -0.006 56.127 56.100 0.055 0.000 1.030 215 R CB -0.049 30.277 30.300 0.043 0.000 0.932 215 R HN 0.289 nan 8.270 nan 0.000 0.477 216 I N 2.993 123.622 120.570 0.098 0.000 2.304 216 I HA 0.238 4.409 4.170 0.001 0.000 0.291 216 I C -1.991 174.198 176.117 0.121 0.000 1.018 216 I CA -2.287 59.070 61.300 0.096 0.000 1.260 216 I CB 1.447 39.517 38.000 0.116 0.000 1.390 216 I HN -0.127 nan 8.210 nan 0.000 0.475 217 P HA 0.194 nan 4.420 nan 0.000 0.275 217 P C 0.185 177.500 177.300 0.026 0.000 1.228 217 P CA -0.537 62.585 63.100 0.036 0.000 0.786 217 P CB 0.887 32.617 31.700 0.049 0.000 0.927 218 R N 1.637 122.093 120.500 -0.073 0.000 2.189 218 R HA -0.069 4.272 4.340 0.001 0.000 0.223 218 R C 0.674 176.958 176.300 -0.025 0.000 1.092 218 R CA 1.206 57.248 56.100 -0.097 0.000 0.989 218 R CB -0.777 29.411 30.300 -0.187 0.000 0.876 218 R HN 0.622 nan 8.270 nan 0.000 0.457 219 D N -1.699 118.689 120.400 -0.020 0.000 2.615 219 D HA -0.040 4.601 4.640 0.001 0.000 0.236 219 D C -0.085 176.194 176.300 -0.035 0.000 1.233 219 D CA -0.551 53.430 54.000 -0.032 0.000 0.829 219 D CB -0.972 39.794 40.800 -0.057 0.000 1.024 219 D HN 0.114 nan 8.370 nan 0.000 0.490 220 H N 1.472 120.508 119.070 -0.056 0.000 3.034 220 H HA 0.076 4.632 4.556 0.001 0.000 0.324 220 H C -1.226 174.023 175.328 -0.132 0.000 1.015 220 H CA -0.631 55.376 56.048 -0.069 0.000 1.429 220 H CB 1.148 30.886 29.762 -0.039 0.000 1.429 220 H HN -0.155 nan 8.280 nan 0.000 0.585 221 P HA -0.166 nan 4.420 nan 0.000 0.218 221 P C 0.088 176.992 177.300 -0.661 0.000 1.148 221 P CA 1.606 64.318 63.100 -0.647 0.000 0.822 221 P CB 0.202 31.365 31.700 -0.894 0.000 0.784 222 Y N -2.344 118.054 120.300 0.164 0.000 2.638 222 Y HA 0.222 4.773 4.550 0.001 0.000 0.275 222 Y C 1.216 177.180 175.900 0.106 0.000 1.122 222 Y CA -0.481 57.700 58.100 0.135 0.000 1.266 222 Y CB 0.167 38.658 38.460 0.052 0.000 1.317 222 Y HN -0.257 nan 8.280 nan 0.000 0.501 223 I N 2.559 123.275 120.570 0.244 0.000 2.331 223 I HA 0.179 4.350 4.170 0.001 0.000 0.292 223 I C -0.394 175.749 176.117 0.044 0.000 0.998 223 I CA -0.511 60.739 61.300 -0.083 0.000 1.267 223 I CB 0.830 38.527 38.000 -0.504 0.000 1.386 223 I HN 0.198 nan 8.210 nan 0.000 0.476 224 Q N 5.341 125.194 119.800 0.087 0.000 2.368 224 Q HA 0.129 4.469 4.340 0.001 0.000 0.256 224 Q C 0.537 176.642 176.000 0.176 0.000 0.980 224 Q CA -0.423 55.462 55.803 0.137 0.000 0.887 224 Q CB 1.623 30.441 28.738 0.134 0.000 1.221 224 Q HN 0.616 nan 8.270 nan 0.000 0.458 225 Y N 5.288 125.621 120.300 0.055 0.000 2.114 225 Y HA -0.386 4.165 4.550 0.000 0.000 0.282 225 Y C 1.978 177.958 175.900 0.133 0.000 1.165 225 Y CA 2.564 60.705 58.100 0.068 0.000 1.148 225 Y CB 0.232 38.709 38.460 0.028 0.000 0.972 225 Y HN 0.716 nan 8.280 nan 0.000 0.504 226 N N -0.054 118.886 118.700 0.400 0.000 2.309 226 N HA -0.142 4.598 4.740 0.001 0.000 0.182 226 N C 1.660 177.310 175.510 0.235 0.000 1.018 226 N CA 1.672 54.927 53.050 0.341 0.000 0.876 226 N CB -1.054 37.606 38.487 0.288 0.000 0.972 226 N HN 0.405 nan 8.380 nan 0.000 0.434 227 V N 1.589 121.610 119.914 0.178 0.000 2.323 227 V HA -0.091 4.029 4.120 0.001 0.000 0.244 227 V C 2.607 178.778 176.094 0.127 0.000 1.041 227 V CA 1.046 63.430 62.300 0.140 0.000 1.025 227 V CB -0.542 31.364 31.823 0.138 0.000 0.656 227 V HN 0.193 nan 8.190 nan 0.000 0.451 228 L N -0.872 120.429 121.223 0.130 0.000 2.131 228 L HA -0.218 4.123 4.340 0.001 0.000 0.210 228 L C 2.385 179.323 176.870 0.114 0.000 1.092 228 L CA 1.890 56.804 54.840 0.123 0.000 0.759 228 L CB -0.584 41.543 42.059 0.113 0.000 0.903 228 L HN 0.571 nan 8.230 nan 0.000 0.435 229 W N 1.652 122.872 121.300 -0.133 0.000 2.355 229 W HA -0.206 4.454 4.660 -0.000 0.000 0.309 229 W C 2.227 178.731 176.519 -0.026 0.000 1.206 229 W CA 1.238 58.509 57.345 -0.123 0.000 1.284 229 W CB 0.099 29.456 29.460 -0.172 0.000 1.145 229 W HN 0.158 nan 8.180 nan 0.000 0.502 230 E N 0.778 120.922 120.200 -0.094 0.000 2.085 230 E HA -0.234 4.117 4.350 0.001 0.000 0.194 230 E C 1.807 178.287 176.600 -0.201 0.000 0.994 230 E CA 1.816 58.096 56.400 -0.200 0.000 0.801 230 E CB -0.693 28.983 29.700 -0.040 0.000 0.743 230 E HN 0.567 nan 8.360 nan 0.000 0.453 231 E N -0.248 119.895 120.200 -0.094 0.000 2.106 231 E HA -0.097 4.254 4.350 0.001 0.000 0.192 231 E C 2.118 178.638 176.600 -0.132 0.000 0.984 231 E CA 0.914 57.270 56.400 -0.073 0.000 0.806 231 E CB -0.196 29.515 29.700 0.018 0.000 0.750 231 E HN 0.296 nan 8.360 nan 0.000 0.458 232 G N 1.358 110.067 108.800 -0.153 0.000 2.408 232 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 232 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 232 G C 1.514 176.218 174.900 -0.326 0.000 1.150 232 G CA 0.467 45.460 45.100 -0.178 0.000 0.776 232 G HN 0.073 nan 8.290 nan 0.000 0.542 233 K N 0.331 120.428 120.400 -0.505 0.000 2.026 233 K HA 0.054 4.374 4.320 0.001 0.000 0.208 233 K C 2.945 179.342 176.600 -0.339 0.000 1.048 233 K CA 1.012 56.980 56.287 -0.531 0.000 0.929 233 K CB -0.226 31.842 32.500 -0.719 0.000 0.713 233 K HN 0.234 nan 8.250 nan 0.000 0.439 234 A N 1.129 123.791 122.820 -0.263 0.000 1.940 234 A HA -0.178 4.143 4.320 0.001 0.000 0.219 234 A C 2.277 179.760 177.584 -0.168 0.000 1.176 234 A CA 2.033 53.964 52.037 -0.177 0.000 0.631 234 A CB -0.697 18.227 19.000 -0.126 0.000 0.814 234 A HN 0.395 nan 8.150 nan 0.000 0.446 235 A N -0.720 121.989 122.820 -0.186 0.000 1.898 235 A HA 0.037 4.358 4.320 0.001 0.000 0.216 235 A C 2.103 179.560 177.584 -0.212 0.000 1.181 235 A CA 1.599 53.531 52.037 -0.176 0.000 0.620 235 A CB -0.571 18.324 19.000 -0.176 0.000 0.819 235 A HN 0.633 nan 8.150 nan 0.000 0.442 236 L N 0.029 121.079 121.223 -0.288 0.000 2.017 236 L HA -0.156 4.185 4.340 0.001 0.000 0.208 236 L C 2.263 178.986 176.870 -0.244 0.000 1.073 236 L CA 2.766 57.403 54.840 -0.339 0.000 0.745 236 L CB -0.647 41.076 42.059 -0.560 0.000 0.894 236 L HN 0.493 nan 8.230 nan 0.000 0.432 237 E N -1.032 119.042 120.200 -0.211 0.000 2.110 237 E HA -0.225 4.125 4.350 0.001 0.000 0.193 237 E C 2.143 178.687 176.600 -0.093 0.000 0.988 237 E CA 1.168 57.483 56.400 -0.141 0.000 0.804 237 E CB -0.160 29.466 29.700 -0.123 0.000 0.745 237 E HN 0.492 nan 8.360 nan 0.000 0.458 238 Q N -0.203 119.540 119.800 -0.096 0.000 2.135 238 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 238 Q C 2.248 178.228 176.000 -0.033 0.000 0.981 238 Q CA 1.098 56.867 55.803 -0.057 0.000 0.856 238 Q CB -0.453 28.243 28.738 -0.071 0.000 0.902 238 Q HN 0.331 nan 8.270 nan 0.000 0.425 239 L N 0.215 121.385 121.223 -0.088 0.000 2.072 239 L HA -0.084 4.256 4.340 0.001 0.000 0.205 239 L C 2.133 179.009 176.870 0.009 0.000 1.079 239 L CA 1.275 56.067 54.840 -0.079 0.000 0.752 239 L CB -0.547 41.421 42.059 -0.152 0.000 0.906 239 L HN 0.119 nan 8.230 nan 0.000 0.436 240 L N -0.663 120.538 121.223 -0.037 0.000 2.017 240 L HA -0.243 4.097 4.340 0.001 0.000 0.208 240 L C 2.603 179.497 176.870 0.039 0.000 1.073 240 L CA 1.497 56.327 54.840 -0.017 0.000 0.745 240 L CB -0.628 41.392 42.059 -0.066 0.000 0.894 240 L HN 0.229 nan 8.230 nan 0.000 0.432 241 K N -0.473 119.951 120.400 0.041 0.000 2.063 241 K HA -0.229 4.091 4.320 0.001 0.000 0.208 241 K C 2.088 178.760 176.600 0.118 0.000 1.048 241 K CA 1.737 58.062 56.287 0.063 0.000 0.928 241 K CB -0.297 32.228 32.500 0.042 0.000 0.713 241 K HN 0.150 nan 8.250 nan 0.000 0.442 242 F N 1.366 121.307 119.950 -0.016 0.000 2.171 242 F HA -0.151 4.376 4.527 0.000 0.000 0.300 242 F C 2.062 177.885 175.800 0.038 0.000 1.090 242 F CA 1.265 59.263 58.000 -0.004 0.000 1.293 242 F CB -0.023 38.958 39.000 -0.032 0.000 1.013 242 F HN -0.067 nan 8.300 nan 0.000 0.486 243 M N 0.060 119.804 119.600 0.240 0.000 2.296 243 M HA -0.107 4.373 4.480 0.001 0.000 0.265 243 M C 1.872 178.199 176.300 0.046 0.000 1.064 243 M CA 1.540 56.923 55.300 0.139 0.000 1.109 243 M CB -0.281 32.407 32.600 0.146 0.000 1.396 243 M HN 0.246 nan 8.290 nan 0.000 0.430 244 V N -3.699 116.240 119.914 0.042 0.000 3.647 244 V HA 0.089 4.209 4.120 0.001 0.000 0.279 244 V C 0.874 176.968 176.094 -0.001 0.000 1.314 244 V CA -0.100 62.210 62.300 0.018 0.000 1.125 244 V CB -1.135 30.701 31.823 0.021 0.000 0.907 244 V HN 0.298 nan 8.190 nan 0.000 0.434 245 H N 3.363 122.360 119.070 -0.121 0.000 2.975 245 H HA 0.186 4.743 4.556 0.001 0.000 0.303 245 H C -1.363 173.882 175.328 -0.138 0.000 1.023 245 H CA -1.052 54.907 56.048 -0.148 0.000 1.473 245 H CB 1.974 31.597 29.762 -0.231 0.000 1.498 245 H HN 0.241 nan 8.280 nan 0.000 0.549 246 P HA -0.126 nan 4.420 nan 0.000 0.221 246 P C 0.737 177.878 177.300 -0.265 0.000 1.145 246 P CA 1.144 64.049 63.100 -0.326 0.000 0.795 246 P CB 0.158 31.664 31.700 -0.323 0.000 0.775 247 A N -0.829 121.803 122.820 -0.313 0.000 2.275 247 A HA 0.150 4.470 4.320 0.001 0.000 0.212 247 A C 1.054 178.623 177.584 -0.025 0.000 1.201 247 A CA -0.430 51.557 52.037 -0.082 0.000 0.843 247 A CB -0.973 18.052 19.000 0.041 0.000 0.873 247 A HN 0.209 nan 8.150 nan 0.000 0.492 248 I N 1.655 122.185 120.570 -0.067 0.000 2.752 248 I HA 0.077 4.247 4.170 0.001 0.000 0.287 248 I C 0.954 177.045 176.117 -0.043 0.000 1.188 248 I CA -0.007 61.224 61.300 -0.115 0.000 1.427 248 I CB 0.934 38.818 38.000 -0.195 0.000 1.365 248 I HN 0.404 nan 8.210 nan 0.000 0.585 249 S N 4.290 119.985 115.700 -0.009 0.000 2.645 249 S HA 0.132 4.602 4.470 0.001 0.000 0.266 249 S C 1.054 175.675 174.600 0.035 0.000 1.258 249 S CA 0.003 58.216 58.200 0.022 0.000 0.990 249 S CB 1.636 64.862 63.200 0.043 0.000 0.967 249 S HN 0.793 nan 8.310 nan 0.000 0.556 250 S N 0.391 116.110 115.700 0.032 0.000 2.359 250 S HA -0.136 4.335 4.470 0.001 0.000 0.222 250 S C 1.843 176.474 174.600 0.051 0.000 1.038 250 S CA 1.470 59.691 58.200 0.036 0.000 1.051 250 S CB -0.736 62.481 63.200 0.028 0.000 0.944 250 S HN 0.652 nan 8.310 nan 0.000 0.433 251 I N 2.392 122.996 120.570 0.056 0.000 2.226 251 I HA -0.139 4.032 4.170 0.001 0.000 0.245 251 I C 2.078 178.246 176.117 0.085 0.000 1.100 251 I CA 1.362 62.700 61.300 0.064 0.000 1.374 251 I CB -1.950 36.087 38.000 0.062 0.000 1.057 251 I HN 0.448 nan 8.210 nan 0.000 0.413 252 N N 0.266 119.036 118.700 0.118 0.000 2.244 252 N HA -0.179 4.562 4.740 0.001 0.000 0.183 252 N C 1.841 177.472 175.510 0.201 0.000 1.016 252 N CA 0.515 53.680 53.050 0.192 0.000 0.866 252 N CB -0.030 38.645 38.487 0.315 0.000 0.980 252 N HN 0.155 nan 8.380 nan 0.000 0.430 253 L N 1.175 122.481 121.223 0.138 0.000 2.056 253 L HA -0.106 4.234 4.340 0.001 0.000 0.207 253 L C 2.583 179.508 176.870 0.092 0.000 1.078 253 L CA 1.786 56.696 54.840 0.116 0.000 0.749 253 L CB -1.184 40.916 42.059 0.068 0.000 0.901 253 L HN 0.184 nan 8.230 nan 0.000 0.433 254 T N -4.012 110.586 114.554 0.075 0.000 2.857 254 T HA -0.138 4.213 4.350 0.001 0.000 0.266 254 T C 1.784 176.512 174.700 0.047 0.000 1.048 254 T CA 1.625 63.765 62.100 0.067 0.000 1.139 254 T CB -0.760 68.152 68.868 0.074 0.000 0.874 254 T HN 0.394 nan 8.240 nan 0.000 0.455 255 T N 2.364 116.945 114.554 0.044 0.000 2.635 255 T HA -0.026 4.324 4.350 0.001 0.000 0.267 255 T C 2.433 177.121 174.700 -0.019 0.000 1.040 255 T CA 1.703 63.808 62.100 0.008 0.000 1.156 255 T CB -1.090 67.783 68.868 0.008 0.000 0.863 255 T HN 0.619 nan 8.240 nan 0.000 0.430 256 A N 1.255 124.090 122.820 0.025 0.000 1.917 256 A HA -0.066 4.255 4.320 0.001 0.000 0.219 256 A C 2.368 179.961 177.584 0.014 0.000 1.182 256 A CA 1.416 53.467 52.037 0.023 0.000 0.633 256 A CB -1.008 18.068 19.000 0.126 0.000 0.819 256 A HN 0.490 nan 8.150 nan 0.000 0.448 257 L N -0.893 120.347 121.223 0.030 0.000 2.012 257 L HA -0.191 4.149 4.340 0.001 0.000 0.210 257 L C 2.851 179.589 176.870 -0.220 0.000 1.073 257 L CA 1.340 56.197 54.840 0.029 0.000 0.748 257 L CB -0.879 41.171 42.059 -0.015 0.000 0.891 257 L HN 0.519 nan 8.230 nan 0.000 0.431 258 G N -1.320 107.216 108.800 -0.440 0.000 2.402 258 G HA2 -0.210 3.750 3.960 0.001 0.000 0.216 258 G HA3 -0.210 3.750 3.960 0.001 0.000 0.216 258 G C 1.726 176.445 174.900 -0.302 0.000 1.162 258 G CA 0.835 45.480 45.100 -0.757 0.000 0.777 258 G HN 0.341 nan 8.290 nan 0.000 0.539 259 S N 0.459 116.061 115.700 -0.162 0.000 2.368 259 S HA 0.007 4.477 4.470 0.001 0.000 0.225 259 S C 2.264 176.807 174.600 -0.096 0.000 1.030 259 S CA 0.695 58.829 58.200 -0.109 0.000 0.999 259 S CB -0.223 62.915 63.200 -0.103 0.000 0.844 259 S HN 0.299 nan 8.310 nan 0.000 0.459 260 L N 0.918 122.091 121.223 -0.085 0.000 2.141 260 L HA -0.076 4.265 4.340 0.001 0.000 0.209 260 L C 2.726 179.552 176.870 -0.073 0.000 1.094 260 L CA 1.010 55.788 54.840 -0.103 0.000 0.763 260 L CB -0.692 41.282 42.059 -0.143 0.000 0.908 260 L HN 0.324 nan 8.230 nan 0.000 0.437 261 A N 0.416 123.229 122.820 -0.013 0.000 1.898 261 A HA -0.178 4.143 4.320 0.001 0.000 0.216 261 A C 2.007 179.608 177.584 0.029 0.000 1.181 261 A CA 1.649 53.717 52.037 0.051 0.000 0.620 261 A CB -0.432 18.631 19.000 0.106 0.000 0.819 261 A HN 0.401 nan 8.150 nan 0.000 0.442 262 N N 0.218 118.917 118.700 -0.002 0.000 2.188 262 N HA -0.058 4.682 4.740 0.001 0.000 0.184 262 N C 1.549 177.067 175.510 0.012 0.000 1.018 262 N CA 1.357 54.416 53.050 0.016 0.000 0.858 262 N CB -0.465 38.021 38.487 -0.001 0.000 0.989 262 N HN 0.554 nan 8.380 nan 0.000 0.426 263 I N 0.869 121.432 120.570 -0.011 0.000 2.226 263 I HA -0.205 3.965 4.170 0.001 0.000 0.245 263 I C 2.170 178.315 176.117 0.047 0.000 1.100 263 I CA 0.990 62.300 61.300 0.016 0.000 1.374 263 I CB -0.216 37.765 38.000 -0.032 0.000 1.057 263 I HN 0.072 nan 8.210 nan 0.000 0.413 264 A N 0.608 123.424 122.820 -0.007 0.000 1.969 264 A HA -0.131 4.189 4.320 0.001 0.000 0.218 264 A C 2.381 179.892 177.584 -0.122 0.000 1.169 264 A CA 1.156 53.163 52.037 -0.050 0.000 0.635 264 A CB -0.400 18.535 19.000 -0.107 0.000 0.810 264 A HN 0.311 nan 8.150 nan 0.000 0.445 265 R N -0.725 119.743 120.500 -0.053 0.000 2.093 265 R HA -0.036 4.304 4.340 0.001 0.000 0.224 265 R C 2.103 178.447 176.300 0.073 0.000 1.101 265 R CA 1.362 57.463 56.100 0.002 0.000 0.979 265 R CB -0.229 30.164 30.300 0.155 0.000 0.877 265 R HN 0.642 nan 8.270 nan 0.000 0.441 266 Q N -0.183 119.652 119.800 0.058 0.000 2.398 266 Q HA 0.073 4.413 4.340 0.001 0.000 0.204 266 Q C 0.146 176.175 176.000 0.049 0.000 0.932 266 Q CA 0.571 56.414 55.803 0.067 0.000 0.916 266 Q CB 0.650 29.421 28.738 0.054 0.000 1.024 266 Q HN -0.034 nan 8.270 nan 0.000 0.504 267 R N -0.046 120.472 120.500 0.030 0.000 2.687 267 R HA 0.205 4.545 4.340 0.001 0.000 0.264 267 R C -2.382 173.859 176.300 -0.098 0.000 1.715 267 R CA -1.689 54.405 56.100 -0.010 0.000 1.633 267 R CB 0.689 31.069 30.300 0.134 0.000 1.353 267 R HN 0.010 nan 8.270 nan 0.000 0.653 268 P HA -0.152 nan 4.420 nan 0.000 0.221 268 P C 1.201 178.419 177.300 -0.137 0.000 1.145 268 P CA 1.210 64.210 63.100 -0.168 0.000 0.795 268 P CB 0.042 31.657 31.700 -0.142 0.000 0.775 269 M N -4.139 115.326 119.600 -0.224 0.000 2.346 269 M HA -0.095 4.385 4.480 0.001 0.000 0.263 269 M C 0.860 177.008 176.300 -0.253 0.000 1.064 269 M CA 1.929 57.069 55.300 -0.267 0.000 1.083 269 M CB -1.330 31.031 32.600 -0.399 0.000 1.399 269 M HN -0.203 nan 8.290 nan 0.000 0.435 270 F N 0.013 119.946 119.950 -0.028 0.000 2.732 270 F HA 0.294 4.821 4.527 0.001 0.000 0.303 270 F C 1.979 177.674 175.800 -0.175 0.000 1.110 270 F CA -0.157 57.797 58.000 -0.077 0.000 1.355 270 F CB -0.735 38.217 39.000 -0.080 0.000 1.081 270 F HN 0.175 nan 8.300 nan 0.000 0.565 271 M N 0.055 119.611 119.600 -0.072 0.000 2.149 271 M HA -0.214 4.266 4.480 0.001 0.000 0.261 271 M C 2.490 178.469 176.300 -0.535 0.000 1.064 271 M CA 1.973 57.118 55.300 -0.258 0.000 1.102 271 M CB -0.386 32.093 32.600 -0.201 0.000 1.369 271 M HN 0.085 nan 8.290 nan 0.000 0.408 272 S N -0.520 114.876 115.700 -0.506 0.000 2.368 272 S HA -0.145 4.325 4.470 0.001 0.000 0.224 272 S C 1.691 176.107 174.600 -0.307 0.000 1.029 272 S CA 1.610 59.452 58.200 -0.597 0.000 0.988 272 S CB -0.354 62.779 63.200 -0.111 0.000 0.838 272 S HN 0.625 nan 8.310 nan 0.000 0.462 273 E N 0.937 121.042 120.200 -0.159 0.000 2.085 273 E HA -0.068 4.283 4.350 0.001 0.000 0.194 273 E C 2.180 178.645 176.600 -0.226 0.000 0.994 273 E CA 1.407 57.728 56.400 -0.132 0.000 0.801 273 E CB -0.585 29.071 29.700 -0.074 0.000 0.743 273 E HN 0.420 nan 8.360 nan 0.000 0.453 274 V N 0.981 120.713 119.914 -0.303 0.000 2.295 274 V HA -0.233 3.887 4.120 0.001 0.000 0.246 274 V C 2.085 177.795 176.094 -0.640 0.000 1.049 274 V CA 1.265 63.275 62.300 -0.483 0.000 1.024 274 V CB -0.446 31.097 31.823 -0.468 0.000 0.648 274 V HN 0.262 nan 8.190 nan 0.000 0.447 275 I N 0.431 120.711 120.570 -0.482 0.000 2.226 275 I HA -0.270 3.900 4.170 0.001 0.000 0.245 275 I C 2.576 178.601 176.117 -0.153 0.000 1.100 275 I CA 2.020 63.137 61.300 -0.305 0.000 1.374 275 I CB -1.359 36.464 38.000 -0.295 0.000 1.057 275 I HN 0.471 nan 8.210 nan 0.000 0.413 276 Q N 1.606 121.308 119.800 -0.163 0.000 2.084 276 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 276 Q C 2.248 178.228 176.000 -0.032 0.000 0.978 276 Q CA 2.406 58.172 55.803 -0.062 0.000 0.844 276 Q CB -0.294 28.407 28.738 -0.061 0.000 0.898 276 Q HN 0.420 nan 8.270 nan 0.000 0.426 277 A N -0.385 122.378 122.820 -0.095 0.000 1.902 277 A HA -0.163 4.158 4.320 0.001 0.000 0.217 277 A C 1.824 179.478 177.584 0.117 0.000 1.181 277 A CA 1.408 53.428 52.037 -0.029 0.000 0.623 277 A CB -1.029 17.916 19.000 -0.092 0.000 0.818 277 A HN 0.574 nan 8.150 nan 0.000 0.443 278 Y N 0.329 120.628 120.300 -0.002 0.000 2.165 278 Y HA -0.170 4.380 4.550 -0.001 0.000 0.286 278 Y C 2.398 178.330 175.900 0.052 0.000 1.155 278 Y CA 1.128 59.240 58.100 0.020 0.000 1.164 278 Y CB -0.972 37.490 38.460 0.002 0.000 0.978 278 Y HN 0.503 nan 8.280 nan 0.000 0.513 279 E N -0.918 119.405 120.200 0.206 0.000 2.072 279 E HA -0.145 4.205 4.350 0.001 0.000 0.191 279 E C 2.126 178.812 176.600 0.143 0.000 0.985 279 E CA 1.730 58.225 56.400 0.160 0.000 0.801 279 E CB -0.168 29.598 29.700 0.108 0.000 0.750 279 E HN 0.345 nan 8.360 nan 0.000 0.452 280 T N 1.669 116.286 114.554 0.106 0.000 2.708 280 T HA -0.158 4.192 4.350 0.001 0.000 0.266 280 T C 1.867 176.614 174.700 0.077 0.000 1.037 280 T CA 0.989 63.132 62.100 0.073 0.000 1.146 280 T CB -0.251 68.646 68.868 0.047 0.000 0.865 280 T HN 0.054 nan 8.240 nan 0.000 0.435 281 L N 0.681 121.970 121.223 0.110 0.000 2.046 281 L HA -0.096 4.245 4.340 0.001 0.000 0.208 281 L C 2.310 179.238 176.870 0.096 0.000 1.077 281 L CA 1.893 56.792 54.840 0.098 0.000 0.747 281 L CB -0.730 41.407 42.059 0.130 0.000 0.896 281 L HN 0.400 nan 8.230 nan 0.000 0.432 282 H N -0.753 118.342 119.070 0.041 0.000 2.457 282 H HA -0.012 4.545 4.556 0.002 0.000 0.294 282 H C 1.713 177.051 175.328 0.018 0.000 1.064 282 H CA 1.065 57.127 56.048 0.023 0.000 1.330 282 H CB 0.403 30.181 29.762 0.027 0.000 1.395 282 H HN 0.505 nan 8.280 nan 0.000 0.541 283 A N -0.072 122.745 122.820 -0.006 0.000 2.251 283 A HA 0.038 4.358 4.320 0.001 0.000 0.209 283 A C 0.549 178.093 177.584 -0.066 0.000 1.187 283 A CA 0.044 52.044 52.037 -0.062 0.000 0.823 283 A CB 0.183 19.189 19.000 0.009 0.000 0.846 283 A HN 0.332 nan 8.150 nan 0.000 0.486 284 N N 1.051 119.720 118.700 -0.051 0.000 2.733 284 N HA 0.249 4.989 4.740 0.001 0.000 0.271 284 N C -0.804 174.678 175.510 -0.046 0.000 1.720 284 N CA -0.281 52.743 53.050 -0.043 0.000 0.803 284 N CB 1.038 39.511 38.487 -0.023 0.000 1.208 284 N HN 0.473 nan 8.380 nan 0.000 0.498 285 L N -0.755 120.429 121.223 -0.064 0.000 2.513 285 L HA 0.461 4.801 4.340 0.001 0.000 0.272 285 L C -2.189 174.652 176.870 -0.048 0.000 1.187 285 L CA -1.195 53.614 54.840 -0.052 0.000 0.895 285 L CB -0.559 41.464 42.059 -0.059 0.000 1.147 285 L HN -0.064 nan 8.230 nan 0.000 0.483 286 P HA 0.112 nan 4.420 nan 0.000 0.262 286 P C -2.028 175.241 177.300 -0.051 0.000 1.199 286 P CA -0.848 62.219 63.100 -0.056 0.000 0.763 286 P CB 0.229 31.900 31.700 -0.048 0.000 0.790 287 P HA -0.035 nan 4.420 nan 0.000 0.253 287 P C 0.757 178.032 177.300 -0.041 0.000 1.260 287 P CA 0.709 63.780 63.100 -0.048 0.000 0.800 287 P CB -0.037 31.632 31.700 -0.052 0.000 1.162 288 T N -3.569 110.960 114.554 -0.041 0.000 3.060 288 T HA 0.159 4.510 4.350 0.001 0.000 0.249 288 T C 0.806 175.495 174.700 -0.019 0.000 1.079 288 T CA -0.164 61.918 62.100 -0.029 0.000 1.013 288 T CB -0.534 68.317 68.868 -0.029 0.000 0.975 288 T HN -0.052 nan 8.240 nan 0.000 0.518 289 L N 2.537 123.749 121.223 -0.019 0.000 2.462 289 L HA 0.500 4.840 4.340 0.001 0.000 0.272 289 L C 1.043 177.908 176.870 -0.009 0.000 1.166 289 L CA -0.787 54.047 54.840 -0.010 0.000 0.880 289 L CB 0.130 42.184 42.059 -0.009 0.000 1.142 289 L HN 0.272 nan 8.230 nan 0.000 0.473 290 A N 3.611 126.428 122.820 -0.004 0.000 2.346 290 A HA 0.125 4.446 4.320 0.001 0.000 0.252 290 A C 1.313 178.896 177.584 -0.003 0.000 1.089 290 A CA -0.274 51.761 52.037 -0.003 0.000 0.797 290 A CB 0.324 19.323 19.000 -0.001 0.000 1.047 290 A HN 0.911 nan 8.150 nan 0.000 0.494 291 K N 0.411 120.809 120.400 -0.003 0.000 2.071 291 K HA -0.242 4.078 4.320 0.001 0.000 0.217 291 K C 2.085 178.686 176.600 0.000 0.000 1.054 291 K CA 2.578 58.864 56.287 -0.002 0.000 0.937 291 K CB -0.223 32.276 32.500 -0.002 0.000 0.719 291 K HN 0.867 nan 8.250 nan 0.000 0.454 292 S N -0.489 115.212 115.700 0.002 0.000 2.522 292 S HA -0.062 4.409 4.470 0.001 0.000 0.227 292 S C 1.699 176.303 174.600 0.006 0.000 0.986 292 S CA 0.489 58.691 58.200 0.004 0.000 0.929 292 S CB 0.033 63.236 63.200 0.004 0.000 0.769 292 S HN 0.359 nan 8.310 nan 0.000 0.529 293 Q N 0.707 120.510 119.800 0.006 0.000 2.123 293 Q HA 0.081 4.421 4.340 0.001 0.000 0.196 293 Q C 2.249 178.254 176.000 0.009 0.000 0.958 293 Q CA 1.184 56.992 55.803 0.009 0.000 0.841 293 Q CB -0.363 28.380 28.738 0.009 0.000 0.915 293 Q HN 0.448 nan 8.270 nan 0.000 0.455 294 V N 0.778 120.695 119.914 0.005 0.000 2.282 294 V HA -0.317 3.803 4.120 0.001 0.000 0.249 294 V C 2.193 178.293 176.094 0.009 0.000 1.057 294 V CA 2.098 64.400 62.300 0.005 0.000 1.032 294 V CB -0.669 31.153 31.823 -0.002 0.000 0.645 294 V HN 0.308 nan 8.190 nan 0.000 0.447 295 S N 0.036 115.740 115.700 0.007 0.000 2.365 295 S HA -0.230 4.241 4.470 0.001 0.000 0.225 295 S C 2.218 176.823 174.600 0.007 0.000 1.039 295 S CA 1.940 60.145 58.200 0.007 0.000 1.033 295 S CB -0.381 62.822 63.200 0.005 0.000 0.887 295 S HN 0.644 nan 8.310 nan 0.000 0.447 296 S N 0.913 116.618 115.700 0.008 0.000 2.356 296 S HA -0.062 4.409 4.470 0.001 0.000 0.223 296 S C 2.042 176.650 174.600 0.013 0.000 1.032 296 S CA 1.100 59.306 58.200 0.010 0.000 1.005 296 S CB -0.448 62.760 63.200 0.014 0.000 0.867 296 S HN 0.313 nan 8.310 nan 0.000 0.449 297 V N 2.003 121.927 119.914 0.017 0.000 2.295 297 V HA -0.181 3.939 4.120 0.001 0.000 0.246 297 V C 2.488 178.589 176.094 0.012 0.000 1.049 297 V CA 1.681 63.994 62.300 0.021 0.000 1.024 297 V CB -0.607 31.230 31.823 0.024 0.000 0.648 297 V HN 0.367 nan 8.190 nan 0.000 0.447 298 R N -0.018 120.491 120.500 0.014 0.000 2.091 298 R HA -0.196 4.144 4.340 0.001 0.000 0.238 298 R C 2.376 178.667 176.300 -0.014 0.000 1.136 298 R CA 1.632 57.739 56.100 0.012 0.000 0.959 298 R CB -0.316 30.002 30.300 0.030 0.000 0.856 298 R HN 0.503 nan 8.270 nan 0.000 0.437 299 K N -0.071 120.321 120.400 -0.014 0.000 2.211 299 K HA -0.094 4.227 4.320 0.001 0.000 0.203 299 K C 1.588 178.157 176.600 -0.051 0.000 1.050 299 K CA 1.409 57.678 56.287 -0.030 0.000 0.945 299 K CB -0.086 32.399 32.500 -0.024 0.000 0.732 299 K HN 0.289 nan 8.250 nan 0.000 0.451 300 N N 0.352 119.035 118.700 -0.028 0.000 2.290 300 N HA -0.084 4.657 4.740 0.001 0.000 0.179 300 N C 1.552 177.058 175.510 -0.006 0.000 1.016 300 N CA 0.110 53.150 53.050 -0.017 0.000 0.871 300 N CB 0.048 38.582 38.487 0.078 0.000 0.987 300 N HN -0.042 nan 8.380 nan 0.000 0.431 301 L N 2.492 123.685 121.223 -0.050 0.000 1.997 301 L HA -0.254 4.086 4.340 0.001 0.000 0.216 301 L C 2.187 178.960 176.870 -0.162 0.000 1.074 301 L CA 1.839 56.577 54.840 -0.169 0.000 0.763 301 L CB -0.687 41.277 42.059 -0.158 0.000 0.890 301 L HN 0.081 nan 8.230 nan 0.000 0.434 302 K N -0.903 119.429 120.400 -0.114 0.000 2.020 302 K HA -0.261 4.060 4.320 0.001 0.000 0.212 302 K C 2.256 178.794 176.600 -0.103 0.000 1.050 302 K CA 2.305 58.533 56.287 -0.099 0.000 0.929 302 K CB -0.503 31.953 32.500 -0.073 0.000 0.714 302 K HN 0.350 nan 8.250 nan 0.000 0.443 303 L N 0.751 121.885 121.223 -0.148 0.000 2.046 303 L HA -0.174 4.166 4.340 0.001 0.000 0.208 303 L C 2.287 179.020 176.870 -0.229 0.000 1.077 303 L CA 1.671 56.386 54.840 -0.210 0.000 0.747 303 L CB -0.366 41.508 42.059 -0.308 0.000 0.896 303 L HN 0.345 nan 8.230 nan 0.000 0.432 304 H N -0.748 118.286 119.070 -0.059 0.000 2.462 304 H HA -0.003 4.553 4.556 0.000 0.000 0.292 304 H C 2.297 177.633 175.328 0.013 0.000 1.049 304 H CA 1.531 57.565 56.048 -0.024 0.000 1.334 304 H CB -0.023 29.715 29.762 -0.040 0.000 1.404 304 H HN 0.379 nan 8.280 nan 0.000 0.544 305 L N 0.172 121.421 121.223 0.043 0.000 2.093 305 L HA -0.147 4.194 4.340 0.001 0.000 0.208 305 L C 2.504 179.414 176.870 0.067 0.000 1.085 305 L CA 0.646 55.526 54.840 0.067 0.000 0.755 305 L CB -0.358 41.694 42.059 -0.012 0.000 0.904 305 L HN 0.153 nan 8.230 nan 0.000 0.435 306 L N -0.617 120.619 121.223 0.021 0.000 2.083 306 L HA -0.206 4.134 4.340 0.001 0.000 0.209 306 L C 2.833 179.732 176.870 0.049 0.000 1.083 306 L CA 1.606 56.458 54.840 0.021 0.000 0.752 306 L CB -0.450 41.603 42.059 -0.011 0.000 0.899 306 L HN 0.387 nan 8.230 nan 0.000 0.433 307 S N -1.211 114.527 115.700 0.063 0.000 2.436 307 S HA -0.072 4.399 4.470 0.001 0.000 0.228 307 S C 1.872 176.550 174.600 0.130 0.000 1.014 307 S CA 0.690 58.943 58.200 0.089 0.000 0.950 307 S CB -0.202 63.056 63.200 0.097 0.000 0.784 307 S HN 0.140 nan 8.310 nan 0.000 0.504 308 V N 1.725 121.729 119.914 0.150 0.000 2.358 308 V HA -0.051 4.070 4.120 0.001 0.000 0.246 308 V C 2.487 178.673 176.094 0.155 0.000 1.047 308 V CA 1.615 64.008 62.300 0.155 0.000 1.035 308 V CB -0.826 31.098 31.823 0.167 0.000 0.658 308 V HN 0.520 nan 8.190 nan 0.000 0.452 309 L N 0.286 121.586 121.223 0.129 0.000 2.129 309 L HA -0.199 4.142 4.340 0.001 0.000 0.212 309 L C 2.300 179.238 176.870 0.113 0.000 1.087 309 L CA 2.000 56.909 54.840 0.116 0.000 0.757 309 L CB -0.653 41.456 42.059 0.083 0.000 0.896 309 L HN 0.212 nan 8.230 nan 0.000 0.434 310 K N -1.662 118.803 120.400 0.107 0.000 2.288 310 K HA -0.133 4.187 4.320 0.001 0.000 0.201 310 K C 0.529 177.182 176.600 0.089 0.000 1.048 310 K CA 0.042 56.376 56.287 0.079 0.000 0.956 310 K CB -0.065 32.472 32.500 0.062 0.000 0.746 310 K HN 0.362 nan 8.250 nan 0.000 0.461 311 H N 1.172 120.273 119.070 0.053 0.000 2.803 311 H HA 0.033 4.588 4.556 -0.001 0.000 0.330 311 H C -1.940 173.421 175.328 0.054 0.000 1.057 311 H CA -1.742 54.337 56.048 0.051 0.000 1.458 311 H CB 1.594 31.391 29.762 0.059 0.000 1.470 311 H HN -0.004 nan 8.280 nan 0.000 0.560 312 P HA -0.088 nan 4.420 nan 0.000 0.220 312 P C 0.791 178.225 177.300 0.222 0.000 1.148 312 P CA 1.192 64.351 63.100 0.098 0.000 0.803 312 P CB 0.078 31.771 31.700 -0.011 0.000 0.782 313 A N 0.403 123.500 122.820 0.463 0.000 2.235 313 A HA 0.014 4.335 4.320 0.001 0.000 0.208 313 A C 2.100 179.832 177.584 0.247 0.000 1.172 313 A CA 1.003 53.206 52.037 0.277 0.000 0.786 313 A CB -1.135 17.985 19.000 0.199 0.000 0.804 313 A HN 0.329 nan 8.150 nan 0.000 0.479 314 S N -0.710 115.142 115.700 0.254 0.000 2.562 314 S HA -0.020 4.450 4.470 0.001 0.000 0.221 314 S C 1.631 176.352 174.600 0.201 0.000 0.975 314 S CA 0.674 59.033 58.200 0.265 0.000 0.918 314 S CB -0.434 62.891 63.200 0.208 0.000 0.772 314 S HN 0.412 nan 8.310 nan 0.000 0.531 315 L N 2.515 123.808 121.223 0.117 0.000 2.021 315 L HA -0.082 4.259 4.340 0.001 0.000 0.215 315 L C 2.111 178.948 176.870 -0.056 0.000 1.074 315 L CA 2.043 56.903 54.840 0.034 0.000 0.760 315 L CB -0.946 41.122 42.059 0.016 0.000 0.889 315 L HN 0.213 nan 8.230 nan 0.000 0.433 316 E N -1.022 119.061 120.200 -0.195 0.000 2.516 316 E HA -0.087 4.263 4.350 0.001 0.000 0.199 316 E C 1.207 177.393 176.600 -0.690 0.000 1.069 316 E CA 0.672 56.782 56.400 -0.482 0.000 0.876 316 E CB -0.135 29.173 29.700 -0.653 0.000 0.843 316 E HN 0.630 nan 8.360 nan 0.000 0.530 317 F N -0.323 119.642 119.950 0.024 0.000 2.724 317 F HA 0.227 4.757 4.527 0.004 0.000 0.310 317 F C 2.027 177.845 175.800 0.031 0.000 1.107 317 F CA -0.399 57.617 58.000 0.026 0.000 1.218 317 F CB 0.339 39.353 39.000 0.024 0.000 1.042 317 F HN -0.146 nan 8.300 nan 0.000 0.540 318 Q N 0.963 120.836 119.800 0.120 0.000 2.077 318 Q HA -0.238 4.102 4.340 0.001 0.000 0.206 318 Q C 2.512 178.560 176.000 0.081 0.000 0.989 318 Q CA 1.892 57.751 55.803 0.094 0.000 0.853 318 Q CB -0.182 28.586 28.738 0.050 0.000 0.907 318 Q HN 0.527 nan 8.270 nan 0.000 0.418 319 A N 0.599 123.457 122.820 0.064 0.000 1.902 319 A HA -0.252 4.068 4.320 0.001 0.000 0.217 319 A C 1.963 179.589 177.584 0.071 0.000 1.181 319 A CA 1.605 53.674 52.037 0.054 0.000 0.623 319 A CB -0.453 18.570 19.000 0.038 0.000 0.818 319 A HN 0.313 nan 8.150 nan 0.000 0.443 320 Q N -0.147 119.716 119.800 0.105 0.000 2.084 320 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 320 Q C 1.912 177.969 176.000 0.095 0.000 0.978 320 Q CA 1.762 57.632 55.803 0.110 0.000 0.844 320 Q CB -0.435 28.397 28.738 0.156 0.000 0.898 320 Q HN 0.740 nan 8.270 nan 0.000 0.426 321 I N -0.323 120.315 120.570 0.114 0.000 2.179 321 I HA -0.282 3.888 4.170 0.001 0.000 0.242 321 I C 2.134 178.280 176.117 0.048 0.000 1.088 321 I CA 1.293 62.649 61.300 0.094 0.000 1.357 321 I CB -0.316 37.754 38.000 0.117 0.000 1.051 321 I HN 0.201 nan 8.210 nan 0.000 0.409 322 T N -0.224 114.359 114.554 0.048 0.000 2.821 322 T HA -0.141 4.209 4.350 0.001 0.000 0.267 322 T C 1.915 176.622 174.700 0.011 0.000 1.046 322 T CA 1.888 64.004 62.100 0.027 0.000 1.139 322 T CB -0.190 68.697 68.868 0.033 0.000 0.871 322 T HN 0.365 nan 8.240 nan 0.000 0.454 323 T N 2.565 117.129 114.554 0.018 0.000 2.684 323 T HA 0.014 4.365 4.350 0.001 0.000 0.267 323 T C 1.939 176.623 174.700 -0.027 0.000 1.036 323 T CA 0.848 62.954 62.100 0.010 0.000 1.148 323 T CB -0.385 68.501 68.868 0.030 0.000 0.863 323 T HN 0.233 nan 8.240 nan 0.000 0.436 324 L N 0.399 121.588 121.223 -0.056 0.000 2.017 324 L HA -0.075 4.266 4.340 0.001 0.000 0.208 324 L C 2.584 179.351 176.870 -0.170 0.000 1.073 324 L CA 1.353 56.086 54.840 -0.179 0.000 0.745 324 L CB -0.732 41.234 42.059 -0.156 0.000 0.894 324 L HN 0.296 nan 8.230 nan 0.000 0.432 325 L N -0.775 120.397 121.223 -0.084 0.000 2.013 325 L HA -0.259 4.082 4.340 0.001 0.000 0.212 325 L C 2.524 179.364 176.870 -0.051 0.000 1.073 325 L CA 1.190 55.992 54.840 -0.062 0.000 0.753 325 L CB -0.540 41.503 42.059 -0.026 0.000 0.890 325 L HN 0.098 nan 8.230 nan 0.000 0.432 326 V N -0.525 119.369 119.914 -0.033 0.000 2.453 326 V HA -0.289 3.831 4.120 0.001 0.000 0.247 326 V C 2.008 178.096 176.094 -0.010 0.000 1.048 326 V CA 2.001 64.292 62.300 -0.014 0.000 1.049 326 V CB -0.415 31.407 31.823 -0.002 0.000 0.672 326 V HN 0.446 nan 8.190 nan 0.000 0.457 327 D N -0.053 120.336 120.400 -0.018 0.000 2.178 327 D HA -0.130 4.511 4.640 0.001 0.000 0.201 327 D C 1.795 178.113 176.300 0.030 0.000 0.980 327 D CA 0.946 54.960 54.000 0.022 0.000 0.842 327 D CB -0.094 40.743 40.800 0.062 0.000 0.948 327 D HN 0.390 nan 8.370 nan 0.000 0.472 328 L N -0.995 120.207 121.223 -0.036 0.000 2.610 328 L HA 0.200 4.541 4.340 0.001 0.000 0.232 328 L C 1.558 178.427 176.870 -0.002 0.000 1.149 328 L CA 0.502 55.336 54.840 -0.011 0.000 0.872 328 L CB -0.056 41.965 42.059 -0.064 0.000 0.992 328 L HN 0.263 nan 8.230 nan 0.000 0.447 329 G N -0.464 108.335 108.800 -0.002 0.000 2.132 329 G HA2 -0.247 3.713 3.960 0.001 0.000 0.234 329 G HA3 -0.247 3.713 3.960 0.001 0.000 0.234 329 G C 0.285 175.181 174.900 -0.007 0.000 0.989 329 G CA 0.127 45.227 45.100 0.000 0.000 0.676 329 G HN 0.252 nan 8.290 nan 0.000 0.522 330 T N 2.890 117.436 114.554 -0.014 0.000 2.853 330 T HA 0.439 4.790 4.350 0.001 0.000 0.298 330 T C -1.684 173.011 174.700 -0.008 0.000 0.978 330 T CA -0.222 61.869 62.100 -0.015 0.000 1.152 330 T CB 1.310 70.166 68.868 -0.021 0.000 0.914 330 T HN 0.205 nan 8.240 nan 0.000 0.539 331 P HA 0.116 nan 4.420 nan 0.000 0.269 331 P C 0.871 178.170 177.300 -0.002 0.000 1.209 331 P CA -0.312 62.786 63.100 -0.004 0.000 0.776 331 P CB 0.612 32.310 31.700 -0.004 0.000 0.876 332 Q N 2.342 122.142 119.800 -0.000 0.000 2.096 332 Q HA -0.248 4.092 4.340 0.001 0.000 0.204 332 Q C 1.881 177.882 176.000 0.002 0.000 0.982 332 Q CA 2.133 57.937 55.803 0.001 0.000 0.850 332 Q CB -0.546 28.194 28.738 0.003 0.000 0.901 332 Q HN 0.576 nan 8.270 nan 0.000 0.422 333 A N 0.593 123.414 122.820 0.001 0.000 1.940 333 A HA -0.261 4.060 4.320 0.001 0.000 0.219 333 A C 1.856 179.440 177.584 0.000 0.000 1.176 333 A CA 1.755 53.793 52.037 0.001 0.000 0.631 333 A CB -0.647 18.353 19.000 -0.000 0.000 0.814 333 A HN 0.601 nan 8.150 nan 0.000 0.446 334 E N -0.344 119.855 120.200 -0.002 0.000 2.106 334 E HA -0.123 4.227 4.350 0.001 0.000 0.192 334 E C 1.838 178.438 176.600 -0.000 0.000 0.984 334 E CA 0.950 57.348 56.400 -0.003 0.000 0.806 334 E CB -0.179 29.517 29.700 -0.007 0.000 0.750 334 E HN 0.697 nan 8.360 nan 0.000 0.458 335 I N 0.787 121.358 120.570 0.001 0.000 2.202 335 I HA -0.250 3.921 4.170 0.001 0.000 0.242 335 I C 2.567 178.690 176.117 0.010 0.000 1.091 335 I CA 0.988 62.291 61.300 0.006 0.000 1.368 335 I CB -0.349 37.655 38.000 0.006 0.000 1.058 335 I HN 0.161 nan 8.210 nan 0.000 0.410 336 A N 0.827 123.652 122.820 0.008 0.000 1.877 336 A HA -0.254 4.066 4.320 0.001 0.000 0.216 336 A C 2.424 180.013 177.584 0.008 0.000 1.186 336 A CA 1.716 53.758 52.037 0.008 0.000 0.620 336 A CB -0.715 18.288 19.000 0.006 0.000 0.822 336 A HN 0.366 nan 8.150 nan 0.000 0.443 337 R N -0.239 120.265 120.500 0.006 0.000 2.249 337 R HA -0.089 4.252 4.340 0.001 0.000 0.230 337 R C 0.201 176.505 176.300 0.007 0.000 1.121 337 R CA 1.454 57.557 56.100 0.005 0.000 0.997 337 R CB -0.199 30.102 30.300 0.002 0.000 0.867 337 R HN 0.520 nan 8.270 nan 0.000 0.465 338 N N -0.149 118.558 118.700 0.011 0.000 2.282 338 N HA 0.067 4.807 4.740 0.001 0.000 0.240 338 N C -0.430 175.096 175.510 0.027 0.000 1.182 338 N CA -0.116 52.944 53.050 0.017 0.000 0.874 338 N CB 0.591 39.088 38.487 0.017 0.000 1.126 338 N HN 0.082 nan 8.380 nan 0.000 0.516 339 M N 1.126 120.740 119.600 0.023 0.000 2.226 339 M HA 0.280 4.761 4.480 0.001 0.000 0.324 339 M C -1.696 174.619 176.300 0.026 0.000 1.112 339 M CA -1.389 53.927 55.300 0.028 0.000 1.176 339 M CB -0.719 31.894 32.600 0.021 0.000 1.430 339 M HN -0.148 nan 8.290 nan 0.000 0.462 340 P HA 0.000 nan 4.420 nan 0.000 0.216 340 P CA 0.000 63.112 63.100 0.020 0.000 0.800 340 P CB 0.000 31.717 31.700 0.028 0.000 0.726