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 2o3c_1_A DATA FIRST_RESID 35 DATA SEQUENCE PILYEDPPEK LTSKDGRAAN MKITSWNVDG LRAWVKKNGL DWVRKEDPDI DATA SEQUENCE LCLQETKCAE KALPADITAM PEYPHKYWAG SEDKEGYSGV AMLCKTEPLN DATA SEQUENCE VTYGIGKEEH DKEGRVITAE FPDFFLVTAY VPNASRGLVR LDYRKTWDVD DATA SEQUENCE FRAYLCGLDA RKPLVLCGDL NVAHQEIDLK NPKGNRKNAG FTPEEREGFT DATA SEQUENCE QLLEAGFTDS FRELYPDQAY AYTFWTYMMN ARSKNVGWRL DYFVLSSALL DATA SEQUENCE PGLCDSKIRN TAMGSDHCPI TLFLAV 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 35 P HA 0.000 nan 4.420 nan 0.000 0.216 35 P C 0.000 177.248 177.300 -0.086 0.000 1.155 35 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 35 P CB 0.000 31.679 31.700 -0.034 0.000 0.726 36 I N 3.297 123.781 120.570 -0.143 0.000 2.294 36 I HA 0.205 4.375 4.170 -0.001 0.000 0.295 36 I C 0.867 176.880 176.117 -0.174 0.000 1.098 36 I CA -0.407 60.733 61.300 -0.267 0.000 1.277 36 I CB 0.314 37.932 38.000 -0.636 0.000 1.434 36 I HN 0.158 nan 8.210 nan 0.000 0.498 37 L N 6.058 127.232 121.223 -0.083 0.000 2.448 37 L HA 0.438 4.778 4.340 -0.001 0.000 0.258 37 L C -0.678 176.250 176.870 0.096 0.000 1.104 37 L CA -0.886 53.962 54.840 0.014 0.000 0.800 37 L CB 0.722 42.775 42.059 -0.010 0.000 1.241 37 L HN 0.412 nan 8.230 nan 0.000 0.472 38 Y N 0.417 120.717 120.300 -0.001 0.000 2.386 38 Y HA 0.343 4.892 4.550 -0.001 0.000 0.334 38 Y C -0.828 175.079 175.900 0.011 0.000 1.002 38 Y CA -0.835 57.273 58.100 0.014 0.000 1.068 38 Y CB 1.568 40.034 38.460 0.009 0.000 1.203 38 Y HN 0.550 nan 8.280 nan 0.000 0.443 39 E N 4.813 124.590 120.200 -0.706 0.000 2.133 39 E HA 0.186 4.536 4.350 -0.001 0.000 0.274 39 E C -1.445 174.567 176.600 -0.979 0.000 0.930 39 E CA -0.837 55.185 56.400 -0.629 0.000 0.770 39 E CB 0.883 30.409 29.700 -0.289 0.000 1.104 39 E HN 0.771 nan 8.360 nan 0.000 0.403 40 D N 5.431 125.395 120.400 -0.726 0.000 2.383 40 D HA 0.166 4.805 4.640 -0.001 0.000 0.252 40 D C -2.195 173.996 176.300 -0.182 0.000 1.166 40 D CA -1.294 52.471 54.000 -0.391 0.000 0.879 40 D CB 0.909 41.686 40.800 -0.038 0.000 1.164 40 D HN 0.224 nan 8.370 nan 0.000 0.462 41 P HA 0.152 nan 4.420 nan 0.000 0.270 41 P C -2.515 174.790 177.300 0.009 0.000 1.227 41 P CA -0.852 62.221 63.100 -0.045 0.000 0.788 41 P CB -0.097 31.599 31.700 -0.006 0.000 0.926 42 P HA 0.089 nan 4.420 nan 0.000 0.271 42 P C -0.557 176.746 177.300 0.005 0.000 1.233 42 P CA 0.079 63.181 63.100 0.005 0.000 0.789 42 P CB 0.337 32.032 31.700 -0.008 0.000 0.951 43 E N 0.740 120.909 120.200 -0.052 0.000 2.338 43 E HA 0.115 4.464 4.350 -0.001 0.000 0.272 43 E C -0.232 176.249 176.600 -0.199 0.000 1.029 43 E CA 0.008 56.308 56.400 -0.168 0.000 0.872 43 E CB 0.345 29.823 29.700 -0.371 0.000 1.015 43 E HN 0.197 nan 8.360 nan 0.000 0.417 44 K N 2.995 123.282 120.400 -0.188 0.000 2.263 44 K HA 0.201 4.520 4.320 -0.001 0.000 0.272 44 K C -0.390 176.072 176.600 -0.231 0.000 1.033 44 K CA -0.516 55.685 56.287 -0.143 0.000 0.884 44 K CB 0.859 33.327 32.500 -0.054 0.000 1.107 44 K HN 0.218 nan 8.250 nan 0.000 0.460 45 L N 2.434 123.534 121.223 -0.205 0.000 2.741 45 L HA 0.163 4.502 4.340 -0.001 0.000 0.237 45 L C -0.019 176.809 176.870 -0.071 0.000 1.178 45 L CA 0.521 55.254 54.840 -0.178 0.000 0.973 45 L CB 0.113 42.063 42.059 -0.180 0.000 1.255 45 L HN 0.512 nan 8.230 nan 0.000 0.498 46 T N -0.975 113.544 114.554 -0.058 0.000 2.876 46 T HA 0.498 4.848 4.350 -0.001 0.000 0.289 46 T C 0.344 175.025 174.700 -0.032 0.000 1.014 46 T CA -0.586 61.492 62.100 -0.036 0.000 0.986 46 T CB 2.269 71.115 68.868 -0.036 0.000 1.021 46 T HN 0.171 nan 8.240 nan 0.000 0.458 47 S N 2.021 117.705 115.700 -0.027 0.000 2.634 47 S HA 0.299 4.769 4.470 -0.001 0.000 0.261 47 S C 1.241 175.821 174.600 -0.035 0.000 1.271 47 S CA -0.730 57.452 58.200 -0.030 0.000 0.985 47 S CB 0.741 63.922 63.200 -0.031 0.000 0.968 47 S HN 0.694 nan 8.310 nan 0.000 0.568 48 K N 0.644 121.022 120.400 -0.038 0.000 2.097 48 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 48 K C 1.170 177.750 176.600 -0.033 0.000 1.049 48 K CA 1.629 57.893 56.287 -0.039 0.000 0.933 48 K CB -0.429 32.047 32.500 -0.040 0.000 0.717 48 K HN 0.824 nan 8.250 nan 0.000 0.442 49 D N -0.915 119.466 120.400 -0.031 0.000 2.340 49 D HA 0.028 4.668 4.640 -0.001 0.000 0.220 49 D C 1.055 177.340 176.300 -0.025 0.000 1.039 49 D CA 0.725 54.709 54.000 -0.027 0.000 0.866 49 D CB 0.415 41.199 40.800 -0.027 0.000 0.913 49 D HN 0.293 nan 8.370 nan 0.000 0.523 50 G N 0.027 108.811 108.800 -0.026 0.000 2.179 50 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.220 50 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.220 50 G C 0.230 175.117 174.900 -0.022 0.000 0.990 50 G CA -0.302 44.784 45.100 -0.023 0.000 0.646 50 G HN 0.421 nan 8.290 nan 0.000 0.517 51 R N 0.751 121.237 120.500 -0.023 0.000 2.441 51 R HA 0.622 4.961 4.340 -0.001 0.000 0.284 51 R C 0.731 177.020 176.300 -0.018 0.000 1.070 51 R CA 0.315 56.402 56.100 -0.021 0.000 1.047 51 R CB 0.943 31.228 30.300 -0.025 0.000 1.016 51 R HN 0.476 nan 8.270 nan 0.000 0.477 52 A N 2.090 124.902 122.820 -0.013 0.000 2.363 52 A HA 0.481 4.800 4.320 -0.001 0.000 0.270 52 A C 0.138 177.724 177.584 0.004 0.000 1.121 52 A CA -0.471 51.562 52.037 -0.008 0.000 0.800 52 A CB 0.603 19.600 19.000 -0.005 0.000 1.052 52 A HN 0.833 nan 8.150 nan 0.000 0.493 53 A N 2.232 125.065 122.820 0.022 0.000 2.565 53 A HA 0.308 4.627 4.320 -0.001 0.000 0.237 53 A C 0.769 178.383 177.584 0.051 0.000 1.053 53 A CA 0.627 52.700 52.037 0.061 0.000 0.755 53 A CB -0.240 18.859 19.000 0.165 0.000 0.980 53 A HN 1.266 nan 8.150 nan 0.000 0.506 54 N N 0.420 119.133 118.700 0.022 0.000 2.082 54 N HA 0.257 4.997 4.740 -0.001 0.000 0.228 54 N C -0.552 174.950 175.510 -0.013 0.000 1.341 54 N CA -0.074 52.981 53.050 0.008 0.000 0.873 54 N CB 0.445 38.926 38.487 -0.010 0.000 1.137 54 N HN 0.492 nan 8.380 nan 0.000 0.505 55 M N 0.822 120.402 119.600 -0.034 0.000 2.271 55 M HA 0.433 4.913 4.480 -0.001 0.000 0.285 55 M C -1.929 174.290 176.300 -0.136 0.000 1.059 55 M CA -0.453 54.796 55.300 -0.085 0.000 0.940 55 M CB 2.157 34.663 32.600 -0.157 0.000 1.636 55 M HN 0.059 nan 8.290 nan 0.000 0.460 56 K N 5.913 126.216 120.400 -0.161 0.000 2.450 56 K HA 0.704 5.024 4.320 -0.001 0.000 0.257 56 K C -1.823 174.653 176.600 -0.206 0.000 0.953 56 K CA -0.369 55.710 56.287 -0.347 0.000 0.844 56 K CB 0.948 33.249 32.500 -0.332 0.000 1.103 56 K HN 0.861 nan 8.250 nan 0.000 0.429 57 I N 3.009 123.432 120.570 -0.244 0.000 2.465 57 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 57 I C -0.498 175.702 176.117 0.138 0.000 1.014 57 I CA -0.850 60.440 61.300 -0.018 0.000 1.093 57 I CB 2.387 40.412 38.000 0.041 0.000 1.267 57 I HN 0.513 nan 8.210 nan 0.000 0.431 58 T N 3.591 118.307 114.554 0.270 0.000 2.829 58 T HA 0.380 4.729 4.350 -0.001 0.000 0.280 58 T C -0.516 174.394 174.700 0.350 0.000 0.999 58 T CA -0.534 61.792 62.100 0.376 0.000 0.983 58 T CB 1.780 70.861 68.868 0.355 0.000 0.968 58 T HN 0.548 nan 8.240 nan 0.000 0.446 59 S N 2.082 117.950 115.700 0.279 0.000 2.513 59 S HA 0.763 5.232 4.470 -0.001 0.000 0.299 59 S C -2.041 172.637 174.600 0.130 0.000 1.087 59 S CA -0.615 57.644 58.200 0.098 0.000 1.012 59 S CB 0.890 63.976 63.200 -0.189 0.000 1.044 59 S HN 0.636 nan 8.310 nan 0.000 0.485 60 W N 4.512 125.735 121.300 -0.128 0.000 3.544 60 W HA 0.342 5.001 4.660 -0.001 0.000 0.326 60 W C -1.302 175.019 176.519 -0.330 0.000 1.137 60 W CA -1.172 56.052 57.345 -0.202 0.000 1.252 60 W CB 0.577 29.920 29.460 -0.196 0.000 1.302 60 W HN 0.808 nan 8.180 nan 0.000 0.467 61 N N 3.293 121.995 118.700 0.003 0.000 2.415 61 N HA 0.252 4.992 4.740 -0.001 0.000 0.246 61 N C 0.915 176.153 175.510 -0.453 0.000 1.078 61 N CA -0.027 52.801 53.050 -0.370 0.000 0.942 61 N CB 1.191 39.225 38.487 -0.755 0.000 1.140 61 N HN 0.258 nan 8.380 nan 0.000 0.501 62 V N 0.432 119.912 119.914 -0.723 0.000 3.623 62 V HA 0.111 4.230 4.120 -0.001 0.000 0.271 62 V C 0.516 176.372 176.094 -0.397 0.000 1.248 62 V CA 0.415 62.135 62.300 -0.968 0.000 1.156 62 V CB -1.035 29.876 31.823 -1.521 0.000 0.870 62 V HN 0.891 nan 8.190 nan 0.000 0.453 63 D N 1.087 121.330 120.400 -0.261 0.000 2.737 63 D HA 0.076 4.716 4.640 -0.001 0.000 0.238 63 D C 0.513 176.774 176.300 -0.065 0.000 1.157 63 D CA 1.505 55.453 54.000 -0.086 0.000 0.694 63 D CB -1.476 39.397 40.800 0.120 0.000 1.021 63 D HN 1.956 nan 8.370 nan 0.000 0.420 64 G N 0.519 109.241 108.800 -0.131 0.000 3.081 64 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.603 64 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.603 64 G C 0.730 175.622 174.900 -0.013 0.000 1.106 64 G CA -0.041 45.017 45.100 -0.069 0.000 1.001 64 G HN 0.803 nan 8.290 nan 0.000 0.445 65 L N 2.028 123.239 121.223 -0.020 0.000 2.043 65 L HA -0.101 4.239 4.340 -0.001 0.000 0.212 65 L C 3.012 179.996 176.870 0.190 0.000 1.075 65 L CA 2.406 57.311 54.840 0.108 0.000 0.752 65 L CB -0.154 41.958 42.059 0.088 0.000 0.891 65 L HN 0.701 nan 8.230 nan 0.000 0.432 66 R N -0.552 119.995 120.500 0.078 0.000 2.070 66 R HA -0.158 4.181 4.340 -0.001 0.000 0.233 66 R C 2.358 178.688 176.300 0.049 0.000 1.137 66 R CA 1.477 57.606 56.100 0.047 0.000 0.945 66 R CB -0.567 29.735 30.300 0.004 0.000 0.845 66 R HN 0.527 nan 8.270 nan 0.000 0.430 67 A N 0.242 123.093 122.820 0.053 0.000 1.902 67 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 67 A C 1.895 179.525 177.584 0.077 0.000 1.181 67 A CA 1.329 53.392 52.037 0.043 0.000 0.623 67 A CB -0.897 18.124 19.000 0.035 0.000 0.818 67 A HN 0.629 nan 8.150 nan 0.000 0.443 68 W N 0.727 121.972 121.300 -0.092 0.000 2.335 68 W HA -0.196 4.464 4.660 -0.001 0.000 0.311 68 W C 1.969 178.429 176.519 -0.098 0.000 1.213 68 W CA 2.305 59.568 57.345 -0.137 0.000 1.274 68 W CB -0.570 28.742 29.460 -0.248 0.000 1.148 68 W HN 0.096 nan 8.180 nan 0.000 0.498 69 V N 1.486 121.306 119.914 -0.157 0.000 2.332 69 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 69 V C 2.339 178.279 176.094 -0.255 0.000 1.055 69 V CA 2.476 64.564 62.300 -0.354 0.000 1.038 69 V CB -0.895 30.866 31.823 -0.105 0.000 0.651 69 V HN 0.181 nan 8.190 nan 0.000 0.450 70 K N 0.022 120.343 120.400 -0.131 0.000 2.209 70 K HA -0.137 4.183 4.320 -0.001 0.000 0.204 70 K C 1.754 178.292 176.600 -0.103 0.000 1.048 70 K CA 1.062 57.294 56.287 -0.092 0.000 0.940 70 K CB -0.165 32.305 32.500 -0.051 0.000 0.729 70 K HN 0.427 nan 8.250 nan 0.000 0.451 71 K N 1.006 121.328 120.400 -0.130 0.000 2.522 71 K HA 0.059 4.379 4.320 -0.001 0.000 0.194 71 K C -0.346 176.169 176.600 -0.143 0.000 1.026 71 K CA 0.030 56.258 56.287 -0.097 0.000 1.119 71 K CB 0.058 32.534 32.500 -0.040 0.000 0.856 71 K HN 0.160 nan 8.250 nan 0.000 0.513 72 N N -0.427 118.145 118.700 -0.213 0.000 2.776 72 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 72 N C 0.841 176.190 175.510 -0.268 0.000 1.111 72 N CA 0.667 53.602 53.050 -0.191 0.000 0.711 72 N CB -1.702 36.751 38.487 -0.057 0.000 1.065 72 N HN 0.516 nan 8.380 nan 0.000 0.556 73 G N 0.467 108.829 108.800 -0.730 0.000 2.450 73 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.220 73 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.220 73 G C 1.622 176.306 174.900 -0.361 0.000 1.130 73 G CA 0.877 45.420 45.100 -0.927 0.000 0.760 73 G HN 0.419 nan 8.290 nan 0.000 0.557 74 L N 0.304 121.245 121.223 -0.471 0.000 2.141 74 L HA -0.044 4.295 4.340 -0.001 0.000 0.209 74 L C 2.458 179.387 176.870 0.098 0.000 1.094 74 L CA 0.836 55.636 54.840 -0.067 0.000 0.763 74 L CB -0.354 41.660 42.059 -0.075 0.000 0.908 74 L HN 0.082 nan 8.230 nan 0.000 0.437 75 D N -0.464 119.974 120.400 0.063 0.000 2.087 75 D HA -0.259 4.380 4.640 -0.001 0.000 0.192 75 D C 1.666 178.076 176.300 0.183 0.000 0.993 75 D CA 1.343 55.406 54.000 0.104 0.000 0.828 75 D CB -0.362 40.490 40.800 0.088 0.000 0.968 75 D HN 0.384 nan 8.370 nan 0.000 0.448 76 W N 1.405 122.787 121.300 0.137 0.000 2.338 76 W HA -0.221 4.439 4.660 -0.001 0.000 0.304 76 W C 2.138 178.803 176.519 0.244 0.000 1.212 76 W CA 1.315 58.782 57.345 0.203 0.000 1.264 76 W CB -0.290 29.352 29.460 0.303 0.000 1.142 76 W HN -0.216 nan 8.180 nan 0.000 0.512 77 V N 1.273 121.528 119.914 0.568 0.000 2.392 77 V HA -0.339 3.781 4.120 -0.001 0.000 0.249 77 V C 2.402 178.568 176.094 0.120 0.000 1.059 77 V CA 2.349 64.907 62.300 0.430 0.000 1.051 77 V CB -0.843 31.311 31.823 0.552 0.000 0.658 77 V HN 0.203 nan 8.190 nan 0.000 0.455 78 R N -0.279 120.285 120.500 0.107 0.000 2.148 78 R HA -0.082 4.258 4.340 -0.001 0.000 0.223 78 R C 2.373 178.639 176.300 -0.058 0.000 1.088 78 R CA 0.967 57.102 56.100 0.059 0.000 0.985 78 R CB -0.203 30.139 30.300 0.070 0.000 0.880 78 R HN 0.538 nan 8.270 nan 0.000 0.451 79 K N 0.419 120.715 120.400 -0.174 0.000 2.025 79 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 79 K C 2.000 178.412 176.600 -0.314 0.000 1.049 79 K CA 1.334 57.478 56.287 -0.238 0.000 0.933 79 K CB -0.037 32.280 32.500 -0.305 0.000 0.714 79 K HN 0.005 nan 8.250 nan 0.000 0.438 80 E N 1.642 121.485 120.200 -0.595 0.000 2.110 80 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 80 E C -0.132 176.374 176.600 -0.157 0.000 0.988 80 E CA 1.113 57.221 56.400 -0.487 0.000 0.804 80 E CB -0.213 28.967 29.700 -0.867 0.000 0.745 80 E HN 0.207 nan 8.360 nan 0.000 0.458 81 D N -0.019 120.339 120.400 -0.071 0.000 2.735 81 D HA -0.140 4.499 4.640 -0.001 0.000 0.235 81 D C -2.343 174.021 176.300 0.107 0.000 1.175 81 D CA 0.674 54.713 54.000 0.065 0.000 0.683 81 D CB -0.265 40.546 40.800 0.019 0.000 1.008 81 D HN 0.226 nan 8.370 nan 0.000 0.416 82 P HA 0.141 nan 4.420 nan 0.000 0.274 82 P C 0.348 177.791 177.300 0.237 0.000 1.246 82 P CA -0.319 62.863 63.100 0.137 0.000 0.795 82 P CB 0.794 32.578 31.700 0.140 0.000 1.006 83 D N -0.003 120.486 120.400 0.150 0.000 2.194 83 D HA 0.079 4.719 4.640 -0.001 0.000 0.204 83 D C 0.726 177.199 176.300 0.288 0.000 0.964 83 D CA 1.406 55.514 54.000 0.179 0.000 0.846 83 D CB 0.280 41.126 40.800 0.077 0.000 0.962 83 D HN 0.368 nan 8.370 nan 0.000 0.490 84 I N 0.816 121.522 120.570 0.227 0.000 2.569 84 I HA 0.216 4.386 4.170 -0.001 0.000 0.290 84 I C -1.293 174.908 176.117 0.140 0.000 1.088 84 I CA -1.012 60.416 61.300 0.214 0.000 1.047 84 I CB 2.947 41.066 38.000 0.197 0.000 1.237 84 I HN -0.243 nan 8.210 nan 0.000 0.421 85 L N 6.747 127.980 121.223 0.017 0.000 2.325 85 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 85 L C -0.998 175.884 176.870 0.020 0.000 1.004 85 L CA -0.005 54.835 54.840 0.000 0.000 0.823 85 L CB 1.166 43.111 42.059 -0.190 0.000 1.236 85 L HN 0.664 nan 8.230 nan 0.000 0.415 86 C N 5.717 125.069 119.300 0.086 0.000 2.351 86 C HA 0.709 5.168 4.460 -0.001 0.000 0.326 86 C C -0.166 174.830 174.990 0.010 0.000 1.272 86 C CA -0.983 58.067 59.018 0.053 0.000 1.650 86 C CB 0.623 28.424 27.740 0.101 0.000 2.257 86 C HN 0.720 nan 8.230 nan 0.000 0.505 87 L N 2.990 124.177 121.223 -0.060 0.000 2.381 87 L HA 0.627 4.967 4.340 -0.001 0.000 0.268 87 L C -0.689 176.087 176.870 -0.156 0.000 0.997 87 L CA -0.479 54.265 54.840 -0.160 0.000 0.818 87 L CB 1.647 43.558 42.059 -0.246 0.000 1.310 87 L HN 0.583 nan 8.230 nan 0.000 0.416 88 Q N 0.425 120.078 119.800 -0.244 0.000 2.433 88 Q HA 0.383 4.723 4.340 -0.001 0.000 0.279 88 Q C -0.662 175.038 176.000 -0.501 0.000 1.105 88 Q CA -0.839 54.784 55.803 -0.300 0.000 0.815 88 Q CB 1.836 30.440 28.738 -0.223 0.000 1.403 88 Q HN 0.533 nan 8.270 nan 0.000 0.435 89 E N -0.052 119.720 120.200 -0.713 0.000 2.320 89 E HA -0.272 4.077 4.350 -0.001 0.000 0.234 89 E C -0.085 176.279 176.600 -0.393 0.000 1.183 89 E CA 0.676 56.633 56.400 -0.739 0.000 0.713 89 E CB -0.841 28.349 29.700 -0.849 0.000 1.226 89 E HN 0.847 nan 8.360 nan 0.000 0.382 90 T N -1.490 112.906 114.554 -0.263 0.000 2.915 90 T HA -0.122 4.227 4.350 -0.001 0.000 0.269 90 T C 0.766 175.404 174.700 -0.103 0.000 1.071 90 T CA 0.847 62.860 62.100 -0.145 0.000 1.132 90 T CB -0.257 68.603 68.868 -0.014 0.000 0.878 90 T HN 0.423 nan 8.240 nan 0.000 0.479 91 K N 0.321 120.653 120.400 -0.113 0.000 3.777 91 K HA -0.137 4.183 4.320 -0.001 0.000 0.276 91 K C -0.568 176.003 176.600 -0.048 0.000 0.877 91 K CA 0.156 56.395 56.287 -0.080 0.000 0.724 91 K CB -2.202 30.232 32.500 -0.109 0.000 1.589 91 K HN 0.583 nan 8.250 nan 0.000 0.444 92 C N 0.298 119.579 119.300 -0.031 0.000 3.050 92 C HA 0.525 4.985 4.460 -0.001 0.000 0.416 92 C C -0.102 174.858 174.990 -0.049 0.000 0.994 92 C CA -0.227 58.766 59.018 -0.042 0.000 1.222 92 C CB 0.518 28.227 27.740 -0.052 0.000 1.612 92 C HN 0.696 nan 8.230 nan 0.000 0.550 93 A N 3.645 126.433 122.820 -0.053 0.000 2.483 93 A HA 0.259 4.579 4.320 -0.001 0.000 0.238 93 A C 1.206 178.714 177.584 -0.127 0.000 1.070 93 A CA 0.796 52.797 52.037 -0.061 0.000 0.770 93 A CB 0.176 19.145 19.000 -0.051 0.000 1.008 93 A HN 1.048 nan 8.150 nan 0.000 0.497 94 E N 1.406 121.520 120.200 -0.143 0.000 2.130 94 E HA -0.253 4.097 4.350 -0.001 0.000 0.196 94 E C 1.726 178.173 176.600 -0.256 0.000 0.998 94 E CA 1.829 58.057 56.400 -0.286 0.000 0.806 94 E CB -0.068 29.506 29.700 -0.211 0.000 0.738 94 E HN 0.743 nan 8.360 nan 0.000 0.459 95 K N -0.413 119.896 120.400 -0.151 0.000 2.280 95 K HA -0.102 4.218 4.320 -0.001 0.000 0.202 95 K C 1.419 177.947 176.600 -0.120 0.000 1.047 95 K CA 1.112 57.328 56.287 -0.118 0.000 0.942 95 K CB -0.026 32.429 32.500 -0.076 0.000 0.739 95 K HN 0.165 nan 8.250 nan 0.000 0.457 96 A N 0.591 123.334 122.820 -0.128 0.000 2.348 96 A HA 0.236 4.555 4.320 -0.001 0.000 0.224 96 A C 0.340 177.842 177.584 -0.136 0.000 1.227 96 A CA -0.407 51.565 52.037 -0.109 0.000 0.885 96 A CB 0.042 18.994 19.000 -0.080 0.000 0.933 96 A HN 0.164 nan 8.150 nan 0.000 0.506 97 L N 2.367 123.459 121.223 -0.218 0.000 2.540 97 L HA 0.127 4.467 4.340 -0.001 0.000 0.276 97 L C -1.782 174.988 176.870 -0.166 0.000 1.212 97 L CA -1.218 53.464 54.840 -0.263 0.000 0.893 97 L CB 0.205 41.939 42.059 -0.543 0.000 1.138 97 L HN 0.216 nan 8.230 nan 0.000 0.491 98 P HA 0.009 nan 4.420 nan 0.000 0.268 98 P C 0.166 177.438 177.300 -0.047 0.000 1.204 98 P CA -0.242 62.825 63.100 -0.056 0.000 0.768 98 P CB 1.189 32.874 31.700 -0.024 0.000 0.842 99 A N 3.194 125.993 122.820 -0.036 0.000 2.076 99 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 99 A C 1.791 179.382 177.584 0.013 0.000 1.160 99 A CA 1.724 53.751 52.037 -0.017 0.000 0.653 99 A CB -1.034 17.957 19.000 -0.015 0.000 0.801 99 A HN 0.449 nan 8.150 nan 0.000 0.455 100 D N -0.675 119.733 120.400 0.013 0.000 2.178 100 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 100 D C 1.644 177.989 176.300 0.076 0.000 0.980 100 D CA 1.080 55.098 54.000 0.030 0.000 0.842 100 D CB -0.083 40.720 40.800 0.004 0.000 0.948 100 D HN 0.572 nan 8.370 nan 0.000 0.472 101 I N -0.210 120.421 120.570 0.102 0.000 2.810 101 I HA -0.138 4.031 4.170 -0.001 0.000 0.262 101 I C 1.950 178.216 176.117 0.249 0.000 1.131 101 I CA 0.929 62.353 61.300 0.206 0.000 1.453 101 I CB -0.007 38.168 38.000 0.292 0.000 1.161 101 I HN -0.024 nan 8.210 nan 0.000 0.444 102 T N -0.943 113.702 114.554 0.153 0.000 3.007 102 T HA 0.040 4.390 4.350 -0.001 0.000 0.270 102 T C 1.418 176.206 174.700 0.148 0.000 1.107 102 T CA 0.867 63.070 62.100 0.172 0.000 1.118 102 T CB -0.260 68.610 68.868 0.003 0.000 0.889 102 T HN 0.329 nan 8.240 nan 0.000 0.506 103 A N 0.569 123.456 122.820 0.111 0.000 2.387 103 A HA 0.557 4.876 4.320 -0.001 0.000 0.234 103 A C 0.923 178.566 177.584 0.098 0.000 1.253 103 A CA -0.593 51.495 52.037 0.085 0.000 0.894 103 A CB -0.479 18.551 19.000 0.051 0.000 0.963 103 A HN 0.530 nan 8.150 nan 0.000 0.508 104 M N 1.012 120.701 119.600 0.150 0.000 2.390 104 M HA 0.056 4.535 4.480 -0.001 0.000 0.353 104 M C -1.675 174.693 176.300 0.114 0.000 1.623 104 M CA -0.849 54.551 55.300 0.166 0.000 1.065 104 M CB 0.505 33.282 32.600 0.296 0.000 2.025 104 M HN 0.003 nan 8.290 nan 0.000 0.461 105 P HA -0.107 nan 4.420 nan 0.000 0.223 105 P C 0.489 177.751 177.300 -0.064 0.000 1.151 105 P CA 1.034 64.133 63.100 -0.001 0.000 0.787 105 P CB 0.230 31.927 31.700 -0.005 0.000 0.788 106 E N -1.520 118.614 120.200 -0.111 0.000 2.150 106 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 106 E C -0.009 176.209 176.600 -0.637 0.000 0.985 106 E CA 1.040 57.213 56.400 -0.379 0.000 0.814 106 E CB -0.601 28.800 29.700 -0.499 0.000 0.752 106 E HN 0.434 nan 8.360 nan 0.000 0.466 107 Y N -0.662 119.660 120.300 0.036 0.000 2.842 107 Y HA 0.267 4.817 4.550 -0.001 0.000 0.334 107 Y C -1.898 173.962 175.900 -0.067 0.000 1.019 107 Y CA -2.496 55.619 58.100 0.024 0.000 1.258 107 Y CB 1.358 39.859 38.460 0.069 0.000 1.106 107 Y HN 0.008 nan 8.280 nan 0.000 0.545 108 P HA -0.145 nan 4.420 nan 0.000 0.218 108 P C -0.226 176.760 177.300 -0.523 0.000 1.148 108 P CA 1.603 64.469 63.100 -0.390 0.000 0.822 108 P CB 0.281 31.611 31.700 -0.617 0.000 0.784 109 H N 0.207 119.315 119.070 0.064 0.000 2.661 109 H HA 0.349 4.905 4.556 -0.001 0.000 0.290 109 H C 0.140 175.306 175.328 -0.270 0.000 1.082 109 H CA -0.414 55.588 56.048 -0.076 0.000 1.234 109 H CB 0.512 30.343 29.762 0.115 0.000 1.387 109 H HN 0.124 nan 8.280 nan 0.000 0.476 110 K N 3.185 123.320 120.400 -0.442 0.000 2.221 110 K HA 0.444 4.764 4.320 -0.001 0.000 0.258 110 K C -1.053 174.935 176.600 -1.020 0.000 0.944 110 K CA -0.758 55.192 56.287 -0.563 0.000 0.823 110 K CB 2.010 34.395 32.500 -0.191 0.000 1.113 110 K HN 0.382 nan 8.250 nan 0.000 0.431 111 Y N 0.646 120.612 120.300 -0.557 0.000 2.391 111 Y HA 0.371 4.920 4.550 -0.001 0.000 0.341 111 Y C -1.070 174.498 175.900 -0.553 0.000 0.965 111 Y CA -0.848 57.057 58.100 -0.325 0.000 1.067 111 Y CB 1.426 39.845 38.460 -0.068 0.000 1.199 111 Y HN 0.507 nan 8.280 nan 0.000 0.450 112 W N 1.929 123.433 121.300 0.339 0.000 2.656 112 W HA 0.788 5.448 4.660 -0.001 0.000 0.327 112 W C -0.794 175.843 176.519 0.197 0.000 1.041 112 W CA -1.106 56.364 57.345 0.208 0.000 1.229 112 W CB 1.824 31.337 29.460 0.088 0.000 1.397 112 W HN 0.604 nan 8.180 nan 0.000 0.479 113 A N 2.734 125.775 122.820 0.367 0.000 2.431 113 A HA 0.777 5.097 4.320 -0.001 0.000 0.318 113 A C 0.056 177.743 177.584 0.172 0.000 1.330 113 A CA -0.429 51.762 52.037 0.256 0.000 0.804 113 A CB -0.044 19.169 19.000 0.354 0.000 1.135 113 A HN 0.759 nan 8.150 nan 0.000 0.483 114 G N 0.388 109.255 108.800 0.111 0.000 2.552 114 G HA2 0.540 4.500 3.960 -0.001 0.000 0.318 114 G HA3 0.540 4.500 3.960 -0.001 0.000 0.318 114 G C -0.067 174.867 174.900 0.056 0.000 1.240 114 G CA -0.407 44.741 45.100 0.080 0.000 1.002 114 G HN 0.601 nan 8.290 nan 0.000 0.493 115 S N -0.536 115.195 115.700 0.051 0.000 2.601 115 S HA 0.161 4.630 4.470 -0.001 0.000 0.271 115 S C 1.243 175.852 174.600 0.015 0.000 1.305 115 S CA -0.443 57.781 58.200 0.041 0.000 1.022 115 S CB 1.590 64.824 63.200 0.056 0.000 0.940 115 S HN 0.711 nan 8.310 nan 0.000 0.525 116 E N 1.669 121.870 120.200 0.002 0.000 2.094 116 E HA -0.251 4.098 4.350 -0.001 0.000 0.232 116 E C 0.004 176.596 176.600 -0.012 0.000 1.055 116 E CA 1.522 57.916 56.400 -0.010 0.000 0.923 116 E CB -0.044 29.644 29.700 -0.020 0.000 0.815 116 E HN 0.571 nan 8.360 nan 0.000 0.502 117 D N 0.535 120.926 120.400 -0.015 0.000 3.060 117 D HA 0.060 4.699 4.640 -0.001 0.000 0.245 117 D C -0.512 175.785 176.300 -0.006 0.000 1.274 117 D CA 0.109 54.100 54.000 -0.014 0.000 0.864 117 D CB 0.089 40.878 40.800 -0.018 0.000 1.073 117 D HN 0.173 nan 8.370 nan 0.000 0.473 118 K N 0.451 120.850 120.400 -0.002 0.000 3.016 118 K HA -0.220 4.100 4.320 -0.001 0.000 0.262 118 K C -0.107 176.504 176.600 0.018 0.000 1.043 118 K CA 0.612 56.899 56.287 0.001 0.000 0.761 118 K CB -1.147 31.346 32.500 -0.012 0.000 1.230 118 K HN 0.479 nan 8.250 nan 0.000 0.485 119 E N -0.490 119.732 120.200 0.038 0.000 2.392 119 E HA 0.139 4.489 4.350 -0.001 0.000 0.259 119 E C 1.422 178.089 176.600 0.112 0.000 1.108 119 E CA 0.210 56.663 56.400 0.088 0.000 0.916 119 E CB 0.434 30.192 29.700 0.096 0.000 0.989 119 E HN 0.373 nan 8.360 nan 0.000 0.432 120 G N 1.099 109.984 108.800 0.143 0.000 3.262 120 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.228 120 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.228 120 G C -0.494 174.407 174.900 0.001 0.000 1.197 120 G CA -0.077 45.047 45.100 0.040 0.000 0.819 120 G HN 0.277 nan 8.290 nan 0.000 0.531 121 Y N 0.870 121.154 120.300 -0.026 0.000 2.313 121 Y HA 0.417 4.966 4.550 -0.001 0.000 0.332 121 Y C 1.386 177.278 175.900 -0.013 0.000 1.071 121 Y CA -0.074 58.018 58.100 -0.014 0.000 1.169 121 Y CB 1.278 39.734 38.460 -0.006 0.000 1.192 121 Y HN 0.283 nan 8.280 nan 0.000 0.487 122 S N 1.012 116.761 115.700 0.082 0.000 3.938 122 S HA -0.097 4.373 4.470 -0.001 0.000 0.624 122 S C 0.318 174.854 174.600 -0.106 0.000 2.186 122 S CA 0.830 59.024 58.200 -0.009 0.000 4.144 122 S CB -1.677 61.669 63.200 0.243 0.000 0.230 122 S HN 2.115 nan 8.310 nan 0.000 0.755 123 G N -0.192 108.600 108.800 -0.013 0.000 3.190 123 G HA2 0.404 4.364 3.960 -0.001 0.000 0.686 123 G HA3 0.404 4.364 3.960 -0.001 0.000 0.686 123 G C -0.650 174.233 174.900 -0.027 0.000 1.033 123 G CA -0.100 45.006 45.100 0.010 0.000 0.797 123 G HN 1.969 nan 8.290 nan 0.000 0.567 124 V N -0.166 119.785 119.914 0.061 0.000 3.102 124 V HA 1.096 5.216 4.120 -0.001 0.000 0.312 124 V C 0.382 176.536 176.094 0.101 0.000 1.135 124 V CA -0.340 61.986 62.300 0.043 0.000 1.022 124 V CB 1.701 33.562 31.823 0.063 0.000 1.056 124 V HN 2.776 nan 8.190 nan 0.000 0.436 125 A N 2.908 125.743 122.820 0.026 0.000 2.587 125 A HA 0.924 5.243 4.320 -0.001 0.000 0.293 125 A C -1.033 176.479 177.584 -0.121 0.000 1.087 125 A CA -0.569 51.416 52.037 -0.085 0.000 0.692 125 A CB 2.215 21.119 19.000 -0.160 0.000 1.291 125 A HN 1.474 nan 8.150 nan 0.000 0.407 126 M N 1.864 121.357 119.600 -0.177 0.000 2.213 126 M HA 0.584 5.064 4.480 -0.001 0.000 0.286 126 M C -2.309 173.950 176.300 -0.068 0.000 1.008 126 M CA -0.661 54.615 55.300 -0.040 0.000 0.937 126 M CB 1.202 33.853 32.600 0.085 0.000 1.600 126 M HN 0.549 nan 8.290 nan 0.000 0.450 127 L N 5.312 126.481 121.223 -0.089 0.000 2.305 127 L HA 0.587 4.926 4.340 -0.001 0.000 0.284 127 L C -1.081 175.881 176.870 0.154 0.000 1.013 127 L CA -0.099 54.698 54.840 -0.071 0.000 0.819 127 L CB 1.568 43.456 42.059 -0.284 0.000 1.227 127 L HN 0.725 nan 8.230 nan 0.000 0.417 128 C N 1.793 121.310 119.300 0.363 0.000 2.493 128 C HA 0.409 4.868 4.460 -0.001 0.000 0.326 128 C C 1.585 176.891 174.990 0.526 0.000 1.200 128 C CA -1.005 58.305 59.018 0.487 0.000 1.739 128 C CB 1.956 30.005 27.740 0.514 0.000 2.300 128 C HN 0.841 nan 8.230 nan 0.000 0.500 129 K N -0.065 120.594 120.400 0.432 0.000 2.243 129 K HA 0.012 4.332 4.320 -0.001 0.000 0.201 129 K C 0.809 177.621 176.600 0.352 0.000 1.051 129 K CA 0.887 57.326 56.287 0.254 0.000 0.970 129 K CB 0.202 32.772 32.500 0.116 0.000 0.755 129 K HN 0.719 nan 8.250 nan 0.000 0.465 130 T N 0.731 115.516 114.554 0.384 0.000 2.824 130 T HA 0.101 4.450 4.350 -0.001 0.000 0.282 130 T C -1.345 173.449 174.700 0.156 0.000 0.993 130 T CA -0.729 61.544 62.100 0.288 0.000 0.967 130 T CB 1.533 70.545 68.868 0.239 0.000 0.960 130 T HN 0.066 nan 8.240 nan 0.000 0.441 131 E N 5.595 125.572 120.200 -0.371 0.000 2.366 131 E HA 0.233 4.583 4.350 -0.001 0.000 0.266 131 E C -1.891 174.563 176.600 -0.244 0.000 1.015 131 E CA -1.580 54.480 56.400 -0.567 0.000 0.906 131 E CB 0.645 29.865 29.700 -0.800 0.000 0.979 131 E HN 0.413 nan 8.360 nan 0.000 0.443 132 P HA -0.001 nan 4.420 nan 0.000 0.274 132 P C 0.689 177.704 177.300 -0.475 0.000 1.256 132 P CA -0.115 62.511 63.100 -0.791 0.000 0.795 132 P CB 0.880 31.838 31.700 -1.236 0.000 1.038 133 L N -0.688 120.254 121.223 -0.468 0.000 2.093 133 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 133 L C 1.094 177.827 176.870 -0.229 0.000 1.085 133 L CA 1.583 56.261 54.840 -0.269 0.000 0.755 133 L CB -0.553 41.366 42.059 -0.232 0.000 0.904 133 L HN 0.522 nan 8.230 nan 0.000 0.435 134 N N -1.695 116.828 118.700 -0.294 0.000 2.516 134 N HA 0.333 5.072 4.740 -0.001 0.000 0.268 134 N C -1.615 173.717 175.510 -0.297 0.000 1.096 134 N CA -0.313 52.607 53.050 -0.216 0.000 0.954 134 N CB 1.913 40.333 38.487 -0.112 0.000 1.676 134 N HN -0.288 nan 8.380 nan 0.000 0.490 135 V N 1.940 121.662 119.914 -0.320 0.000 2.487 135 V HA 0.705 4.825 4.120 -0.001 0.000 0.298 135 V C -0.188 175.673 176.094 -0.387 0.000 1.028 135 V CA -0.492 61.519 62.300 -0.482 0.000 0.860 135 V CB 1.490 32.803 31.823 -0.851 0.000 0.991 135 V HN 0.863 nan 8.190 nan 0.000 0.427 136 T N 1.480 115.796 114.554 -0.396 0.000 2.907 136 T HA 0.777 5.126 4.350 -0.001 0.000 0.292 136 T C -1.187 173.270 174.700 -0.406 0.000 1.043 136 T CA -0.695 61.247 62.100 -0.263 0.000 1.003 136 T CB 1.651 70.484 68.868 -0.058 0.000 1.084 136 T HN 0.296 nan 8.240 nan 0.000 0.483 137 Y N 0.471 120.781 120.300 0.017 0.000 2.409 137 Y HA 0.669 5.218 4.550 -0.001 0.000 0.339 137 Y C 1.210 177.106 175.900 -0.006 0.000 1.033 137 Y CA 0.232 58.346 58.100 0.023 0.000 1.094 137 Y CB 1.701 40.190 38.460 0.048 0.000 1.210 137 Y HN 1.423 nan 8.280 nan 0.000 0.456 138 G N 1.671 110.542 108.800 0.119 0.000 2.725 138 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.220 138 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.220 138 G C -0.147 174.613 174.900 -0.234 0.000 1.357 138 G CA -0.223 44.885 45.100 0.013 0.000 0.866 138 G HN 1.203 nan 8.290 nan 0.000 0.548 139 I N -2.787 117.600 120.570 -0.306 0.000 3.833 139 I HA 0.584 4.753 4.170 -0.001 0.000 0.328 139 I C 1.229 177.186 176.117 -0.266 0.000 1.554 139 I CA 0.419 61.298 61.300 -0.700 0.000 1.116 139 I CB 0.266 37.834 38.000 -0.720 0.000 1.182 139 I HN 2.459 nan 8.210 nan 0.000 0.459 140 G N 2.302 111.037 108.800 -0.108 0.000 2.256 140 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.272 140 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.272 140 G C -0.126 174.757 174.900 -0.028 0.000 1.076 140 G CA 0.457 45.543 45.100 -0.023 0.000 0.882 140 G HN 0.677 nan 8.290 nan 0.000 0.497 141 K N 0.001 120.377 120.400 -0.040 0.000 2.690 141 K HA 0.336 4.656 4.320 -0.001 0.000 0.264 141 K C 1.310 177.868 176.600 -0.071 0.000 1.040 141 K CA 0.002 56.240 56.287 -0.081 0.000 0.946 141 K CB 0.519 32.926 32.500 -0.154 0.000 1.268 141 K HN 0.266 nan 8.250 nan 0.000 0.473 142 E N 2.795 122.965 120.200 -0.051 0.000 2.333 142 E HA -0.280 4.069 4.350 -0.001 0.000 0.200 142 E C 0.904 177.485 176.600 -0.031 0.000 1.010 142 E CA 1.414 57.799 56.400 -0.025 0.000 0.841 142 E CB 0.205 29.892 29.700 -0.023 0.000 0.757 142 E HN 0.716 nan 8.360 nan 0.000 0.508 143 E N 0.251 120.387 120.200 -0.106 0.000 2.106 143 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 143 E C 1.244 177.883 176.600 0.065 0.000 0.984 143 E CA 1.341 57.677 56.400 -0.106 0.000 0.806 143 E CB 0.012 29.548 29.700 -0.273 0.000 0.750 143 E HN 0.657 nan 8.360 nan 0.000 0.458 144 H N -1.409 117.773 119.070 0.186 0.000 2.740 144 H HA 0.102 4.657 4.556 -0.001 0.000 0.265 144 H C 0.472 175.926 175.328 0.210 0.000 0.978 144 H CA 0.083 56.310 56.048 0.299 0.000 1.198 144 H CB 0.636 30.580 29.762 0.303 0.000 1.467 144 H HN 0.047 nan 8.280 nan 0.000 0.511 145 D N 0.807 121.329 120.400 0.202 0.000 2.325 145 D HA 0.001 4.641 4.640 -0.001 0.000 0.225 145 D C 0.942 177.300 176.300 0.096 0.000 1.096 145 D CA 0.341 54.424 54.000 0.139 0.000 0.844 145 D CB 0.305 41.155 40.800 0.084 0.000 0.925 145 D HN 0.365 nan 8.370 nan 0.000 0.513 146 K N 0.339 120.790 120.400 0.086 0.000 2.444 146 K HA 0.088 4.408 4.320 -0.001 0.000 0.193 146 K C 0.896 177.516 176.600 0.033 0.000 1.024 146 K CA 0.365 56.673 56.287 0.036 0.000 1.077 146 K CB 0.580 33.079 32.500 -0.001 0.000 0.833 146 K HN 0.132 nan 8.250 nan 0.000 0.517 147 E N -0.023 120.221 120.200 0.074 0.000 2.601 147 E HA 0.079 4.428 4.350 -0.001 0.000 0.219 147 E C -0.123 176.537 176.600 0.101 0.000 0.964 147 E CA -0.239 56.207 56.400 0.075 0.000 1.050 147 E CB 1.253 30.998 29.700 0.075 0.000 1.068 147 E HN 0.302 nan 8.360 nan 0.000 0.496 148 G N 2.624 111.490 108.800 0.110 0.000 2.387 148 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.270 148 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.270 148 G C 0.366 175.346 174.900 0.134 0.000 0.957 148 G CA 0.383 45.559 45.100 0.128 0.000 1.352 148 G HN 0.238 nan 8.290 nan 0.000 0.457 149 R N -0.982 119.602 120.500 0.141 0.000 2.394 149 R HA 0.347 4.686 4.340 -0.001 0.000 0.220 149 R C 0.377 176.751 176.300 0.123 0.000 0.887 149 R CA 0.465 56.630 56.100 0.109 0.000 1.034 149 R CB 1.230 31.517 30.300 -0.021 0.000 1.179 149 R HN 0.377 nan 8.270 nan 0.000 0.561 150 V N 1.502 121.508 119.914 0.153 0.000 2.888 150 V HA 0.476 4.595 4.120 -0.001 0.000 0.309 150 V C -0.783 175.385 176.094 0.123 0.000 1.114 150 V CA -0.783 61.604 62.300 0.145 0.000 0.940 150 V CB 2.859 34.763 31.823 0.135 0.000 1.021 150 V HN 0.032 nan 8.190 nan 0.000 0.426 151 I N 2.190 122.812 120.570 0.087 0.000 2.533 151 I HA 0.522 4.691 4.170 -0.001 0.000 0.290 151 I C -0.552 175.552 176.117 -0.021 0.000 1.056 151 I CA -0.231 61.045 61.300 -0.039 0.000 1.057 151 I CB 2.654 40.629 38.000 -0.041 0.000 1.240 151 I HN 0.563 nan 8.210 nan 0.000 0.423 152 T N 5.102 119.597 114.554 -0.099 0.000 2.791 152 T HA 0.622 4.971 4.350 -0.001 0.000 0.288 152 T C -0.314 174.315 174.700 -0.117 0.000 0.999 152 T CA -0.510 61.584 62.100 -0.010 0.000 0.952 152 T CB 1.453 70.360 68.868 0.065 0.000 0.938 152 T HN 0.614 nan 8.240 nan 0.000 0.444 153 A N 3.159 125.936 122.820 -0.071 0.000 2.271 153 A HA 0.621 4.940 4.320 -0.001 0.000 0.317 153 A C -0.025 177.423 177.584 -0.228 0.000 1.245 153 A CA -0.739 51.140 52.037 -0.264 0.000 0.857 153 A CB 0.527 19.384 19.000 -0.238 0.000 1.175 153 A HN 0.832 nan 8.150 nan 0.000 0.512 154 E N 2.866 122.861 120.200 -0.342 0.000 2.146 154 E HA 0.554 4.904 4.350 -0.001 0.000 0.282 154 E C -1.427 174.755 176.600 -0.696 0.000 0.989 154 E CA -0.229 55.938 56.400 -0.388 0.000 0.799 154 E CB 0.515 30.090 29.700 -0.207 0.000 1.088 154 E HN 0.506 nan 8.360 nan 0.000 0.397 155 F N 3.954 123.576 119.950 -0.547 0.000 2.572 155 F HA 0.371 4.898 4.527 -0.001 0.000 0.342 155 F C -1.457 174.140 175.800 -0.339 0.000 1.064 155 F CA -2.173 55.570 58.000 -0.429 0.000 1.008 155 F CB 1.013 39.671 39.000 -0.570 0.000 1.303 155 F HN 0.446 nan 8.300 nan 0.000 0.492 156 P HA -0.174 nan 4.420 nan 0.000 0.215 156 P C 0.430 177.729 177.300 -0.002 0.000 1.157 156 P CA 1.867 64.964 63.100 -0.006 0.000 0.874 156 P CB 0.214 31.944 31.700 0.049 0.000 0.790 157 D N -2.362 118.113 120.400 0.124 0.000 2.379 157 D HA 0.137 4.777 4.640 -0.001 0.000 0.208 157 D C 0.419 176.884 176.300 0.275 0.000 1.065 157 D CA 0.439 54.540 54.000 0.167 0.000 0.848 157 D CB 0.434 41.344 40.800 0.183 0.000 0.949 157 D HN 0.264 nan 8.370 nan 0.000 0.509 158 F N -1.175 118.727 119.950 -0.080 0.000 2.807 158 F HA 0.504 5.030 4.527 -0.001 0.000 0.316 158 F C -2.056 173.705 175.800 -0.066 0.000 1.162 158 F CA -1.948 56.013 58.000 -0.065 0.000 0.910 158 F CB 0.426 39.442 39.000 0.028 0.000 1.314 158 F HN -0.382 nan 8.300 nan 0.000 0.454 159 F N 2.199 122.174 119.950 0.042 0.000 2.421 159 F HA 0.655 5.182 4.527 -0.001 0.000 0.337 159 F C -0.485 175.361 175.800 0.076 0.000 1.105 159 F CA -0.986 56.987 58.000 -0.045 0.000 1.049 159 F CB 1.920 40.918 39.000 -0.003 0.000 1.139 159 F HN 0.541 nan 8.300 nan 0.000 0.479 160 L N 5.380 126.752 121.223 0.249 0.000 2.294 160 L HA 0.645 4.984 4.340 -0.001 0.000 0.283 160 L C -1.192 175.831 176.870 0.255 0.000 1.015 160 L CA -0.576 54.454 54.840 0.317 0.000 0.831 160 L CB 1.066 43.333 42.059 0.348 0.000 1.217 160 L HN 0.323 nan 8.230 nan 0.000 0.420 161 V N 3.931 123.999 119.914 0.257 0.000 2.417 161 V HA 0.562 4.681 4.120 -0.001 0.000 0.291 161 V C 0.180 176.416 176.094 0.236 0.000 1.024 161 V CA -0.473 61.963 62.300 0.228 0.000 0.861 161 V CB 1.570 33.531 31.823 0.230 0.000 0.985 161 V HN 0.814 nan 8.190 nan 0.000 0.436 162 T N 3.757 118.433 114.554 0.203 0.000 2.829 162 T HA 0.819 5.169 4.350 -0.001 0.000 0.280 162 T C -0.428 174.381 174.700 0.183 0.000 0.999 162 T CA 0.051 62.257 62.100 0.176 0.000 0.983 162 T CB 1.279 70.223 68.868 0.127 0.000 0.968 162 T HN 1.089 nan 8.240 nan 0.000 0.446 163 A N 3.552 126.479 122.820 0.177 0.000 2.515 163 A HA 0.732 5.052 4.320 -0.001 0.000 0.296 163 A C -2.025 175.611 177.584 0.087 0.000 1.094 163 A CA -0.663 51.455 52.037 0.136 0.000 0.718 163 A CB 1.525 20.627 19.000 0.170 0.000 1.307 163 A HN 0.842 nan 8.150 nan 0.000 0.408 164 Y N 2.014 122.215 120.300 -0.165 0.000 2.526 164 Y HA 0.501 5.050 4.550 -0.001 0.000 0.328 164 Y C -0.676 174.952 175.900 -0.452 0.000 0.995 164 Y CA -1.031 56.922 58.100 -0.244 0.000 1.304 164 Y CB 0.824 39.161 38.460 -0.205 0.000 1.096 164 Y HN 0.471 nan 8.280 nan 0.000 0.499 165 V N 8.597 128.048 119.914 -0.771 0.000 2.585 165 V HA 0.158 4.277 4.120 -0.001 0.000 0.296 165 V C -1.843 173.531 176.094 -1.199 0.000 1.035 165 V CA -1.397 60.256 62.300 -1.078 0.000 1.084 165 V CB 0.500 31.978 31.823 -0.577 0.000 0.953 165 V HN 0.637 nan 8.190 nan 0.000 0.483 166 P HA -0.028 nan 4.420 nan 0.000 0.263 166 P C -0.331 176.663 177.300 -0.510 0.000 1.195 166 P CA 0.047 62.695 63.100 -0.753 0.000 0.762 166 P CB 0.370 31.769 31.700 -0.502 0.000 0.799 167 N N 2.851 121.309 118.700 -0.404 0.000 2.497 167 N HA 0.053 4.793 4.740 -0.001 0.000 0.268 167 N C 1.308 176.731 175.510 -0.145 0.000 1.171 167 N CA -0.034 52.854 53.050 -0.270 0.000 0.948 167 N CB 0.936 39.285 38.487 -0.230 0.000 1.069 167 N HN 0.324 nan 8.380 nan 0.000 0.460 168 A N 3.034 125.787 122.820 -0.111 0.000 2.225 168 A HA -0.049 4.270 4.320 -0.001 0.000 0.215 168 A C 0.915 178.484 177.584 -0.026 0.000 1.164 168 A CA 1.077 53.088 52.037 -0.044 0.000 0.710 168 A CB -0.867 18.119 19.000 -0.023 0.000 0.780 168 A HN 1.157 nan 8.150 nan 0.000 0.473 169 S N -1.983 113.686 115.700 -0.052 0.000 3.269 169 S HA -0.267 4.202 4.470 -0.001 0.000 0.639 169 S C -0.024 174.568 174.600 -0.013 0.000 2.714 169 S CA 0.591 58.770 58.200 -0.034 0.000 2.894 169 S CB -0.629 62.565 63.200 -0.009 0.000 0.329 169 S HN 1.104 nan 8.310 nan 0.000 1.793 170 R N 2.016 122.513 120.500 -0.005 0.000 2.500 170 R HA 0.373 4.713 4.340 -0.001 0.000 0.281 170 R C 1.951 178.260 176.300 0.016 0.000 0.953 170 R CA 1.898 58.002 56.100 0.008 0.000 1.108 170 R CB -1.100 29.207 30.300 0.012 0.000 0.901 170 R HN 2.261 nan 8.270 nan 0.000 0.410 171 G N 3.950 112.764 108.800 0.023 0.000 2.361 171 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.294 171 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.294 171 G C 0.171 175.086 174.900 0.026 0.000 1.004 171 G CA 0.326 45.441 45.100 0.026 0.000 0.870 171 G HN 0.748 nan 8.290 nan 0.000 0.510 172 L N -2.580 118.658 121.223 0.025 0.000 3.976 172 L HA -0.288 4.051 4.340 -0.001 0.000 0.418 172 L C 2.408 179.295 176.870 0.027 0.000 1.177 172 L CA 1.850 56.705 54.840 0.025 0.000 0.968 172 L CB -2.151 39.926 42.059 0.030 0.000 1.933 172 L HN 1.244 nan 8.230 nan 0.000 0.976 173 V N -3.067 116.861 119.914 0.024 0.000 2.867 173 V HA -0.137 3.983 4.120 -0.001 0.000 0.260 173 V C 1.969 178.084 176.094 0.035 0.000 1.099 173 V CA 1.995 64.311 62.300 0.026 0.000 1.122 173 V CB -0.543 31.291 31.823 0.019 0.000 0.708 173 V HN 0.601 nan 8.190 nan 0.000 0.490 174 R N -0.946 119.579 120.500 0.041 0.000 2.613 174 R HA 0.374 4.713 4.340 -0.001 0.000 0.361 174 R C 1.435 177.789 176.300 0.090 0.000 1.072 174 R CA -0.200 55.945 56.100 0.075 0.000 1.089 174 R CB 0.379 30.719 30.300 0.067 0.000 1.343 174 R HN 0.485 nan 8.270 nan 0.000 0.571 175 L N 0.740 121.997 121.223 0.058 0.000 2.093 175 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 175 L C 1.259 178.162 176.870 0.055 0.000 1.085 175 L CA 1.955 56.821 54.840 0.044 0.000 0.755 175 L CB -0.127 41.952 42.059 0.033 0.000 0.904 175 L HN 0.149 nan 8.230 nan 0.000 0.435 176 D N -1.462 118.984 120.400 0.076 0.000 2.097 176 D HA -0.262 4.378 4.640 -0.001 0.000 0.195 176 D C 1.996 178.362 176.300 0.111 0.000 0.989 176 D CA 1.633 55.682 54.000 0.082 0.000 0.827 176 D CB -0.303 40.548 40.800 0.085 0.000 0.966 176 D HN 0.452 nan 8.370 nan 0.000 0.456 177 Y N 2.107 122.435 120.300 0.045 0.000 2.128 177 Y HA -0.260 4.289 4.550 -0.001 0.000 0.284 177 Y C 2.395 178.348 175.900 0.088 0.000 1.154 177 Y CA 1.879 60.024 58.100 0.075 0.000 1.149 177 Y CB -0.257 38.235 38.460 0.053 0.000 0.976 177 Y HN -0.203 nan 8.280 nan 0.000 0.505 178 R N 1.160 121.611 120.500 -0.082 0.000 2.117 178 R HA -0.167 4.172 4.340 -0.001 0.000 0.243 178 R C 1.996 178.258 176.300 -0.064 0.000 1.143 178 R CA 2.123 58.135 56.100 -0.147 0.000 0.968 178 R CB -0.471 29.788 30.300 -0.069 0.000 0.863 178 R HN 0.423 nan 8.270 nan 0.000 0.444 179 K N -0.971 119.413 120.400 -0.026 0.000 2.057 179 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 179 K C 2.046 178.634 176.600 -0.020 0.000 1.050 179 K CA 1.883 58.170 56.287 -0.001 0.000 0.935 179 K CB -0.169 32.340 32.500 0.015 0.000 0.715 179 K HN 0.225 nan 8.250 nan 0.000 0.439 180 T N 1.062 115.591 114.554 -0.042 0.000 2.674 180 T HA -0.201 4.149 4.350 -0.001 0.000 0.265 180 T C 1.254 175.891 174.700 -0.104 0.000 1.039 180 T CA 1.219 63.306 62.100 -0.023 0.000 1.150 180 T CB -0.346 68.557 68.868 0.058 0.000 0.864 180 T HN 0.458 nan 8.240 nan 0.000 0.427 181 W N 2.780 123.785 121.300 -0.493 0.000 2.317 181 W HA -0.223 4.437 4.660 -0.000 0.000 0.318 181 W C 1.385 177.727 176.519 -0.295 0.000 1.227 181 W CA 1.818 58.752 57.345 -0.685 0.000 1.269 181 W CB -0.681 28.257 29.460 -0.869 0.000 1.155 181 W HN 0.253 nan 8.180 nan 0.000 0.484 182 D N 0.506 120.899 120.400 -0.012 0.000 2.158 182 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 182 D C 2.315 178.556 176.300 -0.099 0.000 0.995 182 D CA 1.985 55.998 54.000 0.022 0.000 0.846 182 D CB -0.635 40.224 40.800 0.098 0.000 0.941 182 D HN 0.080 nan 8.370 nan 0.000 0.456 183 V N 1.329 121.184 119.914 -0.099 0.000 2.270 183 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 183 V C 1.916 177.942 176.094 -0.113 0.000 1.043 183 V CA 1.795 64.046 62.300 -0.081 0.000 1.014 183 V CB -0.375 31.423 31.823 -0.042 0.000 0.645 183 V HN 0.112 nan 8.190 nan 0.000 0.447 184 D N -0.495 119.821 120.400 -0.140 0.000 2.117 184 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 184 D C 1.943 178.141 176.300 -0.171 0.000 0.987 184 D CA 1.242 55.171 54.000 -0.118 0.000 0.829 184 D CB -0.312 40.481 40.800 -0.011 0.000 0.961 184 D HN 0.407 nan 8.370 nan 0.000 0.460 185 F N 2.018 121.590 119.950 -0.630 0.000 2.171 185 F HA -0.090 4.437 4.527 -0.001 0.000 0.300 185 F C 2.326 177.949 175.800 -0.295 0.000 1.090 185 F CA 1.081 58.703 58.000 -0.630 0.000 1.293 185 F CB -0.151 38.211 39.000 -1.065 0.000 1.013 185 F HN -0.209 nan 8.300 nan 0.000 0.486 186 R N 0.085 120.426 120.500 -0.264 0.000 2.075 186 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 186 R C 2.350 178.519 176.300 -0.219 0.000 1.126 186 R CA 1.207 57.128 56.100 -0.298 0.000 0.963 186 R CB -0.577 29.615 30.300 -0.179 0.000 0.858 186 R HN 0.330 nan 8.270 nan 0.000 0.435 187 A N 0.215 122.953 122.820 -0.137 0.000 1.877 187 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 187 A C 2.002 179.526 177.584 -0.100 0.000 1.186 187 A CA 1.412 53.395 52.037 -0.089 0.000 0.620 187 A CB -0.931 18.039 19.000 -0.051 0.000 0.822 187 A HN 0.590 nan 8.150 nan 0.000 0.443 188 Y N 0.641 120.812 120.300 -0.216 0.000 2.128 188 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 188 Y C 1.958 177.692 175.900 -0.277 0.000 1.154 188 Y CA 2.014 59.983 58.100 -0.219 0.000 1.149 188 Y CB -0.406 37.939 38.460 -0.192 0.000 0.976 188 Y HN 0.216 nan 8.280 nan 0.000 0.505 189 L N -1.370 119.571 121.223 -0.469 0.000 2.131 189 L HA -0.273 4.066 4.340 -0.001 0.000 0.210 189 L C 2.585 179.302 176.870 -0.256 0.000 1.092 189 L CA 1.163 55.680 54.840 -0.539 0.000 0.759 189 L CB -0.825 40.778 42.059 -0.760 0.000 0.903 189 L HN 0.349 nan 8.230 nan 0.000 0.435 190 C N -0.076 119.131 119.300 -0.155 0.000 2.440 190 C HA -0.044 4.415 4.460 -0.001 0.000 0.278 190 C C 2.907 177.834 174.990 -0.106 0.000 1.295 190 C CA 0.698 59.706 59.018 -0.017 0.000 1.738 190 C CB -1.396 26.333 27.740 -0.018 0.000 1.987 190 C HN 0.695 nan 8.230 nan 0.000 0.492 191 G N 0.745 109.422 108.800 -0.205 0.000 2.459 191 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 191 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 191 G C 1.529 176.276 174.900 -0.255 0.000 1.183 191 G CA 0.781 45.751 45.100 -0.216 0.000 0.776 191 G HN 0.511 nan 8.290 nan 0.000 0.552 192 L N 0.401 121.355 121.223 -0.448 0.000 2.012 192 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 192 L C 2.560 179.371 176.870 -0.100 0.000 1.073 192 L CA 1.620 56.161 54.840 -0.498 0.000 0.748 192 L CB -0.550 40.977 42.059 -0.887 0.000 0.891 192 L HN 0.238 nan 8.230 nan 0.000 0.431 193 D N 0.164 120.544 120.400 -0.034 0.000 2.182 193 D HA -0.201 4.438 4.640 -0.001 0.000 0.201 193 D C 2.078 178.394 176.300 0.027 0.000 0.986 193 D CA 1.238 55.279 54.000 0.070 0.000 0.847 193 D CB 0.147 41.004 40.800 0.095 0.000 0.942 193 D HN 0.290 nan 8.370 nan 0.000 0.467 194 A N -0.389 122.426 122.820 -0.009 0.000 2.067 194 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 194 A C 2.154 179.751 177.584 0.022 0.000 1.158 194 A CA 1.000 53.030 52.037 -0.012 0.000 0.661 194 A CB -0.217 18.765 19.000 -0.031 0.000 0.801 194 A HN 0.196 nan 8.150 nan 0.000 0.452 195 R N -1.108 119.437 120.500 0.074 0.000 2.087 195 R HA 0.255 4.595 4.340 -0.001 0.000 0.213 195 R C 0.077 176.459 176.300 0.136 0.000 1.137 195 R CA 0.788 56.961 56.100 0.121 0.000 1.022 195 R CB 0.169 30.588 30.300 0.198 0.000 0.920 195 R HN 0.230 nan 8.270 nan 0.000 0.451 196 K N -0.093 120.448 120.400 0.236 0.000 2.512 196 K HA 0.382 4.702 4.320 -0.001 0.000 0.263 196 K C -2.852 173.882 176.600 0.223 0.000 0.966 196 K CA -2.216 54.156 56.287 0.141 0.000 0.851 196 K CB 2.585 35.022 32.500 -0.104 0.000 1.395 196 K HN -0.223 nan 8.250 nan 0.000 0.440 197 P HA 0.155 nan 4.420 nan 0.000 0.272 197 P C -1.336 176.157 177.300 0.320 0.000 1.230 197 P CA -0.459 62.748 63.100 0.179 0.000 0.788 197 P CB 0.451 32.218 31.700 0.111 0.000 0.949 198 L N -0.537 120.886 121.223 0.333 0.000 2.359 198 L HA 0.809 5.148 4.340 -0.001 0.000 0.256 198 L C -1.291 175.800 176.870 0.368 0.000 1.026 198 L CA -0.969 54.122 54.840 0.418 0.000 0.828 198 L CB 1.329 43.607 42.059 0.365 0.000 1.406 198 L HN 0.016 nan 8.230 nan 0.000 0.413 199 V N 2.224 122.385 119.914 0.413 0.000 2.444 199 V HA 0.603 4.723 4.120 -0.001 0.000 0.294 199 V C -0.800 175.490 176.094 0.328 0.000 1.022 199 V CA -0.353 62.157 62.300 0.351 0.000 0.850 199 V CB 1.536 33.576 31.823 0.361 0.000 0.992 199 V HN 0.790 nan 8.190 nan 0.000 0.426 200 L N 7.577 128.962 121.223 0.269 0.000 2.313 200 L HA 0.883 5.223 4.340 -0.001 0.000 0.283 200 L C -0.225 176.797 176.870 0.253 0.000 1.013 200 L CA 0.023 54.990 54.840 0.211 0.000 0.816 200 L CB 1.065 43.154 42.059 0.050 0.000 1.236 200 L HN 0.918 nan 8.230 nan 0.000 0.419 201 C N 2.353 121.781 119.300 0.212 0.000 2.889 201 C HA 1.092 5.552 4.460 -0.001 0.000 0.307 201 C C 0.239 175.247 174.990 0.030 0.000 1.251 201 C CA 0.106 59.139 59.018 0.025 0.000 1.593 201 C CB 0.920 28.602 27.740 -0.096 0.000 2.104 201 C HN 1.567 nan 8.230 nan 0.000 0.476 202 G N 1.013 109.777 108.800 -0.061 0.000 2.346 202 G HA2 0.309 4.269 3.960 -0.001 0.000 0.294 202 G HA3 0.309 4.269 3.960 -0.001 0.000 0.294 202 G C -1.937 172.987 174.900 0.039 0.000 1.294 202 G CA -0.077 45.025 45.100 0.003 0.000 0.962 202 G HN 1.046 nan 8.290 nan 0.000 0.508 203 D N 0.722 121.147 120.400 0.042 0.000 2.393 203 D HA 0.416 5.056 4.640 -0.001 0.000 0.232 203 D C 1.546 177.865 176.300 0.031 0.000 1.192 203 D CA -0.412 53.612 54.000 0.040 0.000 0.882 203 D CB 0.447 41.256 40.800 0.015 0.000 1.038 203 D HN 0.369 nan 8.370 nan 0.000 0.499 204 L N 2.955 124.255 121.223 0.130 0.000 2.612 204 L HA 0.118 4.458 4.340 -0.001 0.000 0.230 204 L C 0.694 177.570 176.870 0.011 0.000 1.140 204 L CA -0.310 54.593 54.840 0.104 0.000 0.896 204 L CB -0.490 41.709 42.059 0.233 0.000 1.065 204 L HN 0.404 nan 8.230 nan 0.000 0.447 205 N N 1.221 119.894 118.700 -0.046 0.000 2.705 205 N HA -0.183 4.556 4.740 -0.001 0.000 0.255 205 N C -0.768 174.725 175.510 -0.029 0.000 1.008 205 N CA 0.714 53.690 53.050 -0.123 0.000 0.742 205 N CB -0.635 37.688 38.487 -0.274 0.000 0.906 205 N HN 0.221 nan 8.380 nan 0.000 0.541 206 V N -0.795 119.171 119.914 0.086 0.000 2.966 206 V HA 0.663 4.782 4.120 -0.001 0.000 0.288 206 V C -1.372 174.865 176.094 0.239 0.000 1.380 206 V CA -0.372 62.018 62.300 0.150 0.000 0.966 206 V CB 1.979 33.853 31.823 0.085 0.000 1.115 206 V HN 0.291 nan 8.190 nan 0.000 0.436 207 A N 3.801 126.836 122.820 0.357 0.000 2.280 207 A HA 0.545 4.865 4.320 -0.001 0.000 0.320 207 A C 0.608 178.399 177.584 0.345 0.000 1.366 207 A CA 0.029 52.260 52.037 0.324 0.000 0.938 207 A CB 0.212 19.352 19.000 0.232 0.000 1.157 207 A HN 1.321 nan 8.150 nan 0.000 0.536 208 H N 2.318 121.408 119.070 0.034 0.000 2.252 208 H HA -0.162 4.393 4.556 -0.001 0.000 0.292 208 H C 0.723 176.135 175.328 0.140 0.000 1.082 208 H CA 2.761 58.769 56.048 -0.067 0.000 1.229 208 H CB 0.217 29.843 29.762 -0.226 0.000 1.353 208 H HN 0.733 nan 8.280 nan 0.000 0.488 209 Q N -1.181 118.671 119.800 0.088 0.000 2.495 209 Q HA 0.223 4.563 4.340 -0.001 0.000 0.283 209 Q C 1.208 177.316 176.000 0.180 0.000 1.097 209 Q CA -0.629 55.199 55.803 0.042 0.000 0.836 209 Q CB 1.384 30.058 28.738 -0.107 0.000 1.426 209 Q HN 0.302 nan 8.270 nan 0.000 0.459 210 E N 0.484 120.779 120.200 0.158 0.000 2.171 210 E HA -0.213 4.137 4.350 -0.001 0.000 0.197 210 E C 1.525 178.082 176.600 -0.072 0.000 0.997 210 E CA 1.045 57.482 56.400 0.061 0.000 0.810 210 E CB -0.010 29.728 29.700 0.064 0.000 0.738 210 E HN 0.471 nan 8.360 nan 0.000 0.467 211 I N 1.124 121.674 120.570 -0.035 0.000 2.916 211 I HA -0.177 3.992 4.170 -0.001 0.000 0.267 211 I C 0.590 176.690 176.117 -0.028 0.000 1.263 211 I CA 0.912 62.173 61.300 -0.065 0.000 1.471 211 I CB 0.146 38.118 38.000 -0.046 0.000 1.089 211 I HN -0.022 nan 8.210 nan 0.000 0.468 212 D N 1.269 121.664 120.400 -0.008 0.000 2.328 212 D HA 0.131 4.771 4.640 -0.001 0.000 0.226 212 D C -0.233 176.021 176.300 -0.077 0.000 1.066 212 D CA 0.375 54.391 54.000 0.028 0.000 0.861 212 D CB 0.387 41.232 40.800 0.075 0.000 0.912 212 D HN 0.237 nan 8.370 nan 0.000 0.521 213 L N -2.784 118.269 121.223 -0.283 0.000 2.540 213 L HA 0.452 4.791 4.340 -0.001 0.000 0.256 213 L C 0.671 177.188 176.870 -0.589 0.000 1.001 213 L CA -1.292 53.074 54.840 -0.789 0.000 0.843 213 L CB 0.962 42.218 42.059 -1.338 0.000 1.436 213 L HN -0.476 nan 8.230 nan 0.000 0.410 214 K N 0.592 120.556 120.400 -0.726 0.000 2.103 214 K HA 0.165 4.484 4.320 -0.001 0.000 0.204 214 K C 0.132 176.570 176.600 -0.271 0.000 1.052 214 K CA 1.439 57.572 56.287 -0.257 0.000 0.945 214 K CB 0.093 32.492 32.500 -0.169 0.000 0.722 214 K HN 0.716 nan 8.250 nan 0.000 0.443 215 N N 0.635 119.062 118.700 -0.455 0.000 3.012 215 N HA 0.183 4.922 4.740 -0.001 0.000 0.270 215 N C -2.446 172.788 175.510 -0.461 0.000 1.469 215 N CA -1.394 51.447 53.050 -0.348 0.000 0.928 215 N CB 1.463 39.806 38.487 -0.240 0.000 1.219 215 N HN -0.009 nan 8.380 nan 0.000 0.492 216 P HA -0.198 nan 4.420 nan 0.000 0.212 216 P C 1.619 178.871 177.300 -0.080 0.000 1.178 216 P CA 1.330 64.168 63.100 -0.437 0.000 0.915 216 P CB 0.597 32.190 31.700 -0.177 0.000 0.788 217 K N -0.478 119.908 120.400 -0.025 0.000 2.074 217 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 217 K C 2.137 178.753 176.600 0.026 0.000 1.048 217 K CA 2.046 58.350 56.287 0.030 0.000 0.926 217 K CB -1.118 31.388 32.500 0.010 0.000 0.713 217 K HN 0.126 nan 8.250 nan 0.000 0.444 218 G N -0.044 108.743 108.800 -0.022 0.000 2.598 218 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.215 218 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.215 218 G C 0.944 175.864 174.900 0.033 0.000 1.131 218 G CA 0.310 45.410 45.100 0.000 0.000 0.785 218 G HN 0.328 nan 8.290 nan 0.000 0.539 219 N N -0.186 118.529 118.700 0.024 0.000 2.177 219 N HA 0.093 4.833 4.740 -0.001 0.000 0.218 219 N C 1.623 177.325 175.510 0.320 0.000 1.182 219 N CA -0.248 52.879 53.050 0.129 0.000 0.882 219 N CB 0.339 38.789 38.487 -0.062 0.000 1.052 219 N HN 0.240 nan 8.380 nan 0.000 0.519 220 R N 0.882 121.563 120.500 0.301 0.000 2.249 220 R HA -0.007 4.332 4.340 -0.001 0.000 0.230 220 R C 0.860 177.232 176.300 0.120 0.000 1.121 220 R CA 1.085 57.319 56.100 0.224 0.000 0.997 220 R CB 0.127 30.491 30.300 0.108 0.000 0.867 220 R HN 0.082 nan 8.270 nan 0.000 0.465 221 K N -0.315 120.164 120.400 0.132 0.000 2.478 221 K HA 0.161 4.480 4.320 -0.001 0.000 0.205 221 K C -0.471 176.198 176.600 0.115 0.000 1.033 221 K CA -0.218 56.125 56.287 0.094 0.000 1.091 221 K CB 0.678 33.218 32.500 0.067 0.000 0.844 221 K HN 0.056 nan 8.250 nan 0.000 0.507 222 N N 0.919 119.728 118.700 0.180 0.000 2.430 222 N HA 0.277 5.017 4.740 -0.001 0.000 0.298 222 N C -0.651 174.976 175.510 0.195 0.000 1.130 222 N CA -0.418 52.744 53.050 0.186 0.000 0.894 222 N CB 1.600 40.240 38.487 0.255 0.000 1.209 222 N HN 0.036 nan 8.380 nan 0.000 0.503 223 A N 0.023 122.900 122.820 0.094 0.000 2.567 223 A HA 0.411 4.730 4.320 -0.001 0.000 0.240 223 A C 1.329 178.938 177.584 0.040 0.000 1.053 223 A CA 1.042 53.098 52.037 0.031 0.000 0.755 223 A CB -0.730 18.237 19.000 -0.055 0.000 0.978 223 A HN 0.986 nan 8.150 nan 0.000 0.507 224 G N 0.303 109.157 108.800 0.091 0.000 2.232 224 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.226 224 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.226 224 G C 0.213 175.424 174.900 0.518 0.000 0.996 224 G CA 0.642 45.850 45.100 0.180 0.000 0.626 224 G HN 1.554 nan 8.290 nan 0.000 0.509 225 F N 2.602 122.711 119.950 0.265 0.000 2.856 225 F HA 0.364 4.890 4.527 -0.001 0.000 0.333 225 F C 1.133 176.990 175.800 0.094 0.000 1.200 225 F CA 0.584 58.690 58.000 0.177 0.000 1.128 225 F CB 0.179 39.255 39.000 0.127 0.000 1.172 225 F HN 0.297 nan 8.300 nan 0.000 0.511 226 T N -1.493 113.087 114.554 0.042 0.000 2.860 226 T HA 0.225 4.575 4.350 -0.001 0.000 0.299 226 T C -1.677 172.939 174.700 -0.140 0.000 1.045 226 T CA -1.283 60.792 62.100 -0.041 0.000 1.071 226 T CB 1.275 70.150 68.868 0.011 0.000 0.985 226 T HN -0.108 nan 8.240 nan 0.000 0.537 227 P HA -0.066 nan 4.420 nan 0.000 0.216 227 P C 1.277 178.539 177.300 -0.062 0.000 1.150 227 P CA 0.990 64.009 63.100 -0.136 0.000 0.837 227 P CB 0.061 31.705 31.700 -0.093 0.000 0.786 228 E N -0.057 120.125 120.200 -0.029 0.000 2.058 228 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 228 E C 1.957 178.572 176.600 0.025 0.000 0.997 228 E CA 1.344 57.745 56.400 0.002 0.000 0.801 228 E CB -0.737 28.968 29.700 0.008 0.000 0.746 228 E HN 0.414 nan 8.360 nan 0.000 0.450 229 E N 0.329 120.545 120.200 0.028 0.000 2.077 229 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 229 E C 2.213 178.877 176.600 0.106 0.000 0.989 229 E CA 0.788 57.226 56.400 0.064 0.000 0.800 229 E CB -0.093 29.645 29.700 0.063 0.000 0.746 229 E HN 0.126 nan 8.360 nan 0.000 0.452 230 R N 0.687 121.225 120.500 0.065 0.000 2.080 230 R HA -0.191 4.148 4.340 -0.001 0.000 0.236 230 R C 2.378 178.793 176.300 0.192 0.000 1.137 230 R CA 1.543 57.717 56.100 0.122 0.000 0.943 230 R CB -0.192 30.078 30.300 -0.051 0.000 0.846 230 R HN 0.043 nan 8.270 nan 0.000 0.431 231 E N -0.133 120.125 120.200 0.097 0.000 2.085 231 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 231 E C 1.897 178.561 176.600 0.107 0.000 0.994 231 E CA 1.711 58.167 56.400 0.094 0.000 0.801 231 E CB -0.530 29.195 29.700 0.042 0.000 0.743 231 E HN 0.399 nan 8.360 nan 0.000 0.453 232 G N -0.388 108.472 108.800 0.101 0.000 2.446 232 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.217 232 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.217 232 G C 1.566 176.517 174.900 0.084 0.000 1.168 232 G CA 0.827 45.977 45.100 0.084 0.000 0.771 232 G HN 0.394 nan 8.290 nan 0.000 0.551 233 F N 1.819 121.762 119.950 -0.013 0.000 2.146 233 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 233 F C 2.923 178.640 175.800 -0.138 0.000 1.096 233 F CA 1.996 59.926 58.000 -0.117 0.000 1.275 233 F CB -0.316 38.581 39.000 -0.173 0.000 1.008 233 F HN 0.102 nan 8.300 nan 0.000 0.480 234 T N 0.187 114.862 114.554 0.201 0.000 2.746 234 T HA -0.234 4.116 4.350 -0.001 0.000 0.267 234 T C 1.847 176.563 174.700 0.027 0.000 1.039 234 T CA 1.758 63.975 62.100 0.195 0.000 1.142 234 T CB -0.318 68.729 68.868 0.298 0.000 0.866 234 T HN 0.397 nan 8.240 nan 0.000 0.444 235 Q N 0.165 119.972 119.800 0.012 0.000 2.096 235 Q HA -0.079 4.261 4.340 -0.001 0.000 0.204 235 Q C 2.371 178.333 176.000 -0.063 0.000 0.982 235 Q CA 1.114 56.907 55.803 -0.015 0.000 0.850 235 Q CB -0.386 28.347 28.738 -0.009 0.000 0.901 235 Q HN 0.349 nan 8.270 nan 0.000 0.422 236 L N 0.701 121.829 121.223 -0.159 0.000 2.017 236 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 236 L C 1.961 178.770 176.870 -0.102 0.000 1.073 236 L CA 1.623 56.326 54.840 -0.228 0.000 0.745 236 L CB -0.381 41.396 42.059 -0.471 0.000 0.894 236 L HN 0.186 nan 8.230 nan 0.000 0.432 237 L N -0.769 120.323 121.223 -0.219 0.000 2.083 237 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 237 L C 2.349 179.231 176.870 0.020 0.000 1.083 237 L CA 1.410 56.204 54.840 -0.077 0.000 0.752 237 L CB -0.673 41.307 42.059 -0.132 0.000 0.899 237 L HN 0.366 nan 8.230 nan 0.000 0.433 238 E N 0.093 120.296 120.200 0.005 0.000 2.478 238 E HA -0.078 4.272 4.350 -0.001 0.000 0.198 238 E C 1.825 178.424 176.600 -0.001 0.000 1.046 238 E CA 0.562 56.966 56.400 0.007 0.000 0.870 238 E CB 0.058 29.766 29.700 0.012 0.000 0.818 238 E HN 0.444 nan 8.360 nan 0.000 0.527 239 A N 0.309 123.156 122.820 0.045 0.000 2.251 239 A HA 0.281 4.601 4.320 -0.001 0.000 0.209 239 A C 1.375 178.884 177.584 -0.125 0.000 1.187 239 A CA 0.691 52.753 52.037 0.042 0.000 0.823 239 A CB 0.006 19.103 19.000 0.162 0.000 0.846 239 A HN 0.263 nan 8.150 nan 0.000 0.486 240 G N -1.789 106.888 108.800 -0.206 0.000 2.186 240 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.130 240 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.130 240 G C -0.332 174.092 174.900 -0.794 0.000 1.031 240 G CA -0.303 44.509 45.100 -0.480 0.000 0.697 240 G HN 0.292 nan 8.290 nan 0.000 0.494 241 F N -0.094 119.800 119.950 -0.093 0.000 2.593 241 F HA 0.822 5.349 4.527 -0.001 0.000 0.320 241 F C 0.415 176.174 175.800 -0.069 0.000 1.060 241 F CA -0.824 57.122 58.000 -0.090 0.000 0.940 241 F CB 2.354 41.266 39.000 -0.148 0.000 1.268 241 F HN -0.010 nan 8.300 nan 0.000 0.475 242 T N 0.130 114.785 114.554 0.167 0.000 2.861 242 T HA 0.180 4.529 4.350 -0.001 0.000 0.287 242 T C -1.435 173.376 174.700 0.186 0.000 1.003 242 T CA -0.673 61.506 62.100 0.132 0.000 0.977 242 T CB 1.585 70.512 68.868 0.098 0.000 0.996 242 T HN 0.468 nan 8.240 nan 0.000 0.448 243 D N 2.280 122.817 120.400 0.228 0.000 2.383 243 D HA 0.097 4.737 4.640 -0.001 0.000 0.245 243 D C 1.581 178.092 176.300 0.353 0.000 1.263 243 D CA -0.068 54.153 54.000 0.370 0.000 0.936 243 D CB 0.703 41.793 40.800 0.483 0.000 1.053 243 D HN 0.517 nan 8.370 nan 0.000 0.507 244 S N 4.001 119.917 115.700 0.360 0.000 2.380 244 S HA -0.307 4.163 4.470 -0.001 0.000 0.229 244 S C 1.977 176.768 174.600 0.318 0.000 1.050 244 S CA 0.944 59.327 58.200 0.305 0.000 1.100 244 S CB -0.924 62.478 63.200 0.337 0.000 0.984 244 S HN 0.567 nan 8.310 nan 0.000 0.434 245 F N 2.884 123.023 119.950 0.315 0.000 2.069 245 F HA -0.011 4.516 4.527 -0.001 0.000 0.298 245 F C 2.748 178.732 175.800 0.306 0.000 1.113 245 F CA 1.900 60.105 58.000 0.342 0.000 1.214 245 F CB -0.393 38.790 39.000 0.305 0.000 0.978 245 F HN 0.143 nan 8.300 nan 0.000 0.474 246 R N 0.882 121.622 120.500 0.399 0.000 2.152 246 R HA -0.172 4.168 4.340 -0.001 0.000 0.232 246 R C 2.030 178.379 176.300 0.083 0.000 1.117 246 R CA 1.622 57.868 56.100 0.244 0.000 0.981 246 R CB -0.729 29.781 30.300 0.351 0.000 0.870 246 R HN 0.427 nan 8.270 nan 0.000 0.451 247 E N -0.154 120.095 120.200 0.082 0.000 2.106 247 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 247 E C 1.619 178.140 176.600 -0.131 0.000 0.984 247 E CA 1.393 57.799 56.400 0.009 0.000 0.806 247 E CB -0.150 29.576 29.700 0.045 0.000 0.750 247 E HN 0.450 nan 8.360 nan 0.000 0.458 248 L N -1.062 119.989 121.223 -0.286 0.000 2.249 248 L HA 0.050 4.389 4.340 -0.001 0.000 0.207 248 L C 0.290 176.622 176.870 -0.897 0.000 1.090 248 L CA 0.433 54.886 54.840 -0.644 0.000 0.802 248 L CB 0.102 41.598 42.059 -0.938 0.000 0.947 248 L HN 0.103 nan 8.230 nan 0.000 0.453 249 Y N -0.818 119.294 120.300 -0.314 0.000 2.584 249 Y HA 0.270 4.819 4.550 -0.001 0.000 0.358 249 Y C -1.676 174.107 175.900 -0.196 0.000 1.028 249 Y CA -1.973 55.944 58.100 -0.305 0.000 1.148 249 Y CB 0.072 38.202 38.460 -0.550 0.000 1.126 249 Y HN -0.095 nan 8.280 nan 0.000 0.658 250 P HA -0.148 nan 4.420 nan 0.000 0.219 250 P C 0.167 177.492 177.300 0.041 0.000 1.146 250 P CA 1.612 64.728 63.100 0.028 0.000 0.808 250 P CB 0.598 32.306 31.700 0.012 0.000 0.779 251 D N -1.397 119.027 120.400 0.040 0.000 2.431 251 D HA 0.040 4.679 4.640 -0.001 0.000 0.213 251 D C 0.569 176.884 176.300 0.025 0.000 1.130 251 D CA 0.106 54.123 54.000 0.029 0.000 0.834 251 D CB 0.058 40.876 40.800 0.029 0.000 0.985 251 D HN 0.134 nan 8.370 nan 0.000 0.504 252 Q N 1.840 121.671 119.800 0.052 0.000 2.348 252 Q HA 0.380 4.719 4.340 -0.001 0.000 0.251 252 Q C -0.609 175.356 176.000 -0.057 0.000 1.113 252 Q CA -0.242 55.589 55.803 0.047 0.000 0.902 252 Q CB 0.395 29.188 28.738 0.092 0.000 1.333 252 Q HN 0.119 nan 8.270 nan 0.000 0.457 253 A N 3.641 126.346 122.820 -0.193 0.000 2.242 253 A HA 0.529 4.848 4.320 -0.001 0.000 0.304 253 A C -0.659 176.561 177.584 -0.607 0.000 1.100 253 A CA -0.205 51.519 52.037 -0.522 0.000 0.860 253 A CB 0.145 18.607 19.000 -0.897 0.000 1.168 253 A HN 0.960 nan 8.150 nan 0.000 0.503 254 Y N -3.090 116.958 120.300 -0.420 0.000 4.668 254 Y HA -0.233 4.316 4.550 -0.001 0.000 0.234 254 Y C 0.798 175.949 175.900 -1.247 0.000 1.056 254 Y CA 0.469 58.105 58.100 -0.774 0.000 2.025 254 Y CB -1.982 36.329 38.460 -0.248 0.000 1.613 254 Y HN 0.957 nan 8.280 nan 0.000 0.653 255 A N 0.587 122.689 122.820 -1.197 0.000 2.366 255 A HA 0.692 5.012 4.320 -0.001 0.000 0.322 255 A C -0.537 176.513 177.584 -0.891 0.000 1.397 255 A CA -0.235 51.029 52.037 -1.289 0.000 0.984 255 A CB -0.015 18.290 19.000 -1.158 0.000 1.149 255 A HN 0.372 nan 8.150 nan 0.000 0.540 256 Y N 0.330 120.411 120.300 -0.365 0.000 2.598 256 Y HA 0.530 5.080 4.550 -0.001 0.000 0.340 256 Y C 1.448 176.983 175.900 -0.608 0.000 1.038 256 Y CA -0.453 57.356 58.100 -0.485 0.000 1.100 256 Y CB 2.494 40.616 38.460 -0.563 0.000 1.281 256 Y HN 0.611 nan 8.280 nan 0.000 0.488 257 T N -2.596 111.626 114.554 -0.553 0.000 3.058 257 T HA 0.251 4.601 4.350 -0.001 0.000 0.278 257 T C -0.708 173.581 174.700 -0.685 0.000 0.974 257 T CA -0.057 61.744 62.100 -0.497 0.000 0.893 257 T CB -0.030 68.693 68.868 -0.241 0.000 1.138 257 T HN 0.396 nan 8.240 nan 0.000 0.529 258 F N 1.143 120.342 119.950 -1.252 0.000 2.581 258 F HA 0.657 5.184 4.527 -0.001 0.000 0.311 258 F C -2.424 172.744 175.800 -1.054 0.000 1.113 258 F CA -1.595 55.740 58.000 -1.108 0.000 0.935 258 F CB 1.561 39.948 39.000 -1.022 0.000 1.232 258 F HN 0.096 nan 8.300 nan 0.000 0.445 259 W N 4.886 125.265 121.300 -1.535 0.000 3.042 259 W HA 0.252 4.911 4.660 -0.001 0.000 0.337 259 W C -0.417 175.254 176.519 -1.413 0.000 1.086 259 W CA -1.005 55.654 57.345 -1.144 0.000 1.236 259 W CB 1.720 30.881 29.460 -0.498 0.000 1.381 259 W HN 0.630 nan 8.180 nan 0.000 0.472 260 T N 1.308 115.372 114.554 -0.817 0.000 2.946 260 T HA -0.036 4.313 4.350 -0.001 0.000 0.311 260 T C 0.942 175.545 174.700 -0.161 0.000 1.063 260 T CA 0.833 62.721 62.100 -0.354 0.000 1.139 260 T CB 0.511 69.366 68.868 -0.022 0.000 0.994 260 T HN 0.340 nan 8.240 nan 0.000 0.547 261 Y N 2.458 122.740 120.300 -0.029 0.000 2.333 261 Y HA 0.023 4.572 4.550 -0.001 0.000 0.290 261 Y C 1.744 177.640 175.900 -0.007 0.000 1.144 261 Y CA 0.409 58.504 58.100 -0.008 0.000 1.228 261 Y CB -0.053 38.420 38.460 0.021 0.000 0.985 261 Y HN 0.507 nan 8.280 nan 0.000 0.542 262 M N 0.205 119.902 119.600 0.161 0.000 2.226 262 M HA -0.020 4.459 4.480 -0.001 0.000 0.324 262 M C 0.477 176.814 176.300 0.062 0.000 1.112 262 M CA -0.026 55.332 55.300 0.097 0.000 1.176 262 M CB 0.412 33.064 32.600 0.085 0.000 1.430 262 M HN 0.178 nan 8.290 nan 0.000 0.462 263 M N 1.266 120.895 119.600 0.047 0.000 2.436 263 M HA -0.265 4.214 4.480 -0.001 0.000 0.197 263 M C -0.043 176.272 176.300 0.024 0.000 0.442 263 M CA 0.611 55.931 55.300 0.033 0.000 0.473 263 M CB -2.980 29.641 32.600 0.035 0.000 1.685 263 M HN 0.919 nan 8.290 nan 0.000 0.835 264 N N -2.547 116.166 118.700 0.022 0.000 2.696 264 N HA -0.259 4.481 4.740 -0.001 0.000 0.249 264 N C 1.163 176.665 175.510 -0.012 0.000 1.090 264 N CA 1.031 54.081 53.050 0.000 0.000 0.716 264 N CB -1.181 37.301 38.487 -0.008 0.000 1.020 264 N HN 0.793 nan 8.380 nan 0.000 0.548 265 A N 0.857 123.681 122.820 0.006 0.000 1.903 265 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 265 A C 2.227 179.810 177.584 -0.001 0.000 1.191 265 A CA 2.110 54.166 52.037 0.031 0.000 0.638 265 A CB -0.504 18.525 19.000 0.049 0.000 0.823 265 A HN 0.494 nan 8.150 nan 0.000 0.451 266 R N -0.481 119.933 120.500 -0.143 0.000 2.105 266 R HA -0.111 4.229 4.340 -0.001 0.000 0.239 266 R C 2.349 178.419 176.300 -0.383 0.000 1.135 266 R CA 1.726 57.498 56.100 -0.546 0.000 0.967 266 R CB -0.305 29.612 30.300 -0.637 0.000 0.861 266 R HN 0.504 nan 8.270 nan 0.000 0.442 267 S N 0.299 115.880 115.700 -0.198 0.000 2.399 267 S HA -0.082 4.388 4.470 -0.001 0.000 0.231 267 S C 1.323 175.872 174.600 -0.085 0.000 1.022 267 S CA 1.323 59.443 58.200 -0.134 0.000 0.983 267 S CB 0.034 63.186 63.200 -0.081 0.000 0.803 267 S HN 0.386 nan 8.310 nan 0.000 0.480 268 K N 1.154 121.527 120.400 -0.045 0.000 2.404 268 K HA 0.193 4.513 4.320 -0.001 0.000 0.194 268 K C 0.322 176.955 176.600 0.055 0.000 1.023 268 K CA -0.066 56.221 56.287 -0.000 0.000 1.094 268 K CB -0.104 32.405 32.500 0.015 0.000 0.841 268 K HN 0.377 nan 8.250 nan 0.000 0.523 269 N N 0.951 119.694 118.700 0.073 0.000 2.735 269 N HA -0.163 4.576 4.740 -0.001 0.000 0.248 269 N C -1.201 174.585 175.510 0.460 0.000 1.083 269 N CA -0.260 52.967 53.050 0.295 0.000 0.703 269 N CB -0.554 38.087 38.487 0.257 0.000 1.005 269 N HN -0.103 nan 8.380 nan 0.000 0.550 270 V N 1.337 121.450 119.914 0.333 0.000 2.284 270 V HA 0.588 4.708 4.120 -0.001 0.000 0.260 270 V C 1.112 177.282 176.094 0.126 0.000 1.084 270 V CA 0.483 62.885 62.300 0.170 0.000 0.894 270 V CB 0.745 32.617 31.823 0.082 0.000 1.119 270 V HN 0.444 nan 8.190 nan 0.000 0.484 271 G N 3.152 111.799 108.800 -0.254 0.000 3.086 271 G HA2 0.716 4.675 3.960 -0.001 0.000 0.282 271 G HA3 0.716 4.675 3.960 -0.001 0.000 0.282 271 G C -2.162 172.109 174.900 -1.049 0.000 1.343 271 G CA -0.634 44.104 45.100 -0.602 0.000 0.895 271 G HN 0.395 nan 8.290 nan 0.000 0.557 272 W N -0.921 119.834 121.300 -0.908 0.000 2.962 272 W HA 0.715 5.374 4.660 -0.001 0.000 0.341 272 W C 0.081 176.370 176.519 -0.384 0.000 1.155 272 W CA -1.132 55.859 57.345 -0.590 0.000 1.165 272 W CB 1.729 31.035 29.460 -0.256 0.000 1.435 272 W HN 0.421 nan 8.180 nan 0.000 0.546 273 R N 2.455 122.955 120.500 0.000 0.000 2.369 273 R HA 0.408 4.748 4.340 -0.001 0.000 0.310 273 R C 0.028 176.176 176.300 -0.254 0.000 1.141 273 R CA -0.064 55.920 56.100 -0.193 0.000 1.116 273 R CB -0.066 30.091 30.300 -0.238 0.000 1.135 273 R HN 0.735 nan 8.270 nan 0.000 0.529 274 L N 1.736 122.841 121.223 -0.196 0.000 2.609 274 L HA 0.280 4.620 4.340 -0.001 0.000 0.230 274 L C -0.361 176.487 176.870 -0.035 0.000 1.087 274 L CA 0.185 54.996 54.840 -0.049 0.000 0.874 274 L CB 0.403 42.438 42.059 -0.041 0.000 1.114 274 L HN 0.484 nan 8.230 nan 0.000 0.488 275 D N -0.531 119.733 120.400 -0.227 0.000 2.233 275 D HA 0.483 5.123 4.640 -0.001 0.000 0.240 275 D C -1.061 175.065 176.300 -0.290 0.000 1.074 275 D CA -0.065 53.856 54.000 -0.132 0.000 0.838 275 D CB 1.145 41.889 40.800 -0.094 0.000 1.124 275 D HN -0.131 nan 8.370 nan 0.000 0.475 276 Y N 0.602 120.863 120.300 -0.065 0.000 2.665 276 Y HA 0.585 5.134 4.550 -0.001 0.000 0.336 276 Y C -0.806 175.026 175.900 -0.113 0.000 1.085 276 Y CA -1.313 56.797 58.100 0.016 0.000 1.096 276 Y CB 1.302 39.884 38.460 0.203 0.000 1.301 276 Y HN 0.286 nan 8.280 nan 0.000 0.493 277 F N 1.052 121.238 119.950 0.393 0.000 2.513 277 F HA 0.533 5.060 4.527 -0.001 0.000 0.358 277 F C -0.912 175.057 175.800 0.283 0.000 1.118 277 F CA -0.859 57.310 58.000 0.282 0.000 1.037 277 F CB 1.268 40.410 39.000 0.237 0.000 1.276 277 F HN 0.037 nan 8.300 nan 0.000 0.446 278 V N 5.409 125.549 119.914 0.378 0.000 2.394 278 V HA 0.398 4.517 4.120 -0.001 0.000 0.282 278 V C -0.366 175.882 176.094 0.256 0.000 1.031 278 V CA -0.560 61.889 62.300 0.248 0.000 0.881 278 V CB 1.383 33.233 31.823 0.044 0.000 0.982 278 V HN 0.375 nan 8.190 nan 0.000 0.451 279 L N 3.415 124.795 121.223 0.261 0.000 2.334 279 L HA 0.515 4.854 4.340 -0.001 0.000 0.273 279 L C 0.552 177.588 176.870 0.277 0.000 1.013 279 L CA 0.095 55.083 54.840 0.247 0.000 0.816 279 L CB 2.021 44.173 42.059 0.154 0.000 1.278 279 L HN 0.586 nan 8.230 nan 0.000 0.431 280 S N 0.256 116.103 115.700 0.244 0.000 2.537 280 S HA 0.015 4.485 4.470 -0.001 0.000 0.286 280 S C 1.350 175.915 174.600 -0.057 0.000 1.299 280 S CA 0.206 58.404 58.200 -0.004 0.000 1.067 280 S CB 0.581 63.778 63.200 -0.005 0.000 0.864 280 S HN 0.805 nan 8.310 nan 0.000 0.494 281 S N 3.709 119.315 115.700 -0.157 0.000 2.402 281 S HA -0.242 4.227 4.470 -0.001 0.000 0.233 281 S C 2.001 176.559 174.600 -0.070 0.000 1.030 281 S CA 0.964 59.110 58.200 -0.090 0.000 1.003 281 S CB -0.671 62.459 63.200 -0.118 0.000 0.813 281 S HN 0.838 nan 8.310 nan 0.000 0.477 282 A N 1.862 124.629 122.820 -0.088 0.000 1.986 282 A HA 0.067 4.386 4.320 -0.001 0.000 0.220 282 A C 2.210 179.770 177.584 -0.041 0.000 1.171 282 A CA 1.462 53.462 52.037 -0.061 0.000 0.640 282 A CB -0.811 18.153 19.000 -0.059 0.000 0.811 282 A HN 0.591 nan 8.150 nan 0.000 0.451 283 L N -0.514 120.690 121.223 -0.031 0.000 2.552 283 L HA -0.016 4.323 4.340 -0.001 0.000 0.227 283 L C 2.142 178.992 176.870 -0.033 0.000 1.146 283 L CA -0.041 54.779 54.840 -0.035 0.000 0.858 283 L CB -0.390 41.652 42.059 -0.028 0.000 0.969 283 L HN 0.400 nan 8.230 nan 0.000 0.451 284 L N 0.929 122.139 121.223 -0.023 0.000 1.997 284 L HA -0.208 4.131 4.340 -0.001 0.000 0.216 284 L C -0.030 176.822 176.870 -0.030 0.000 1.074 284 L CA 1.904 56.733 54.840 -0.019 0.000 0.763 284 L CB -1.921 40.127 42.059 -0.018 0.000 0.890 284 L HN 0.277 nan 8.230 nan 0.000 0.434 285 P HA -0.159 nan 4.420 nan 0.000 0.220 285 P C 1.218 178.495 177.300 -0.039 0.000 1.144 285 P CA 1.919 64.998 63.100 -0.035 0.000 0.800 285 P CB -0.173 31.507 31.700 -0.033 0.000 0.772 286 G N -0.772 107.999 108.800 -0.048 0.000 3.042 286 G HA2 0.099 4.058 3.960 -0.001 0.000 0.212 286 G HA3 0.099 4.058 3.960 -0.001 0.000 0.212 286 G C 0.349 175.215 174.900 -0.056 0.000 1.166 286 G CA -0.142 44.922 45.100 -0.060 0.000 0.767 286 G HN 0.225 nan 8.290 nan 0.000 0.546 287 L N 0.896 122.094 121.223 -0.041 0.000 2.360 287 L HA 0.401 4.740 4.340 -0.001 0.000 0.276 287 L C 0.874 177.735 176.870 -0.015 0.000 1.121 287 L CA -0.187 54.637 54.840 -0.026 0.000 0.845 287 L CB 1.073 43.125 42.059 -0.011 0.000 1.143 287 L HN 0.028 nan 8.230 nan 0.000 0.452 288 C N 2.473 121.782 119.300 0.015 0.000 2.393 288 C HA 0.455 4.914 4.460 -0.001 0.000 0.332 288 C C 0.301 175.315 174.990 0.041 0.000 1.423 288 C CA -0.097 58.935 59.018 0.023 0.000 2.097 288 C CB -0.217 27.557 27.740 0.056 0.000 2.274 288 C HN 0.926 nan 8.230 nan 0.000 0.570 289 D N -1.043 119.436 120.400 0.132 0.000 2.663 289 D HA 0.340 4.979 4.640 -0.001 0.000 0.233 289 D C -1.567 174.909 176.300 0.292 0.000 1.240 289 D CA 0.155 54.273 54.000 0.196 0.000 0.774 289 D CB 1.807 42.712 40.800 0.175 0.000 1.443 289 D HN 0.039 nan 8.370 nan 0.000 0.441 290 S N 1.699 117.631 115.700 0.387 0.000 2.774 290 S HA 0.517 4.987 4.470 -0.001 0.000 0.297 290 S C -1.036 173.938 174.600 0.624 0.000 1.143 290 S CA -0.803 57.678 58.200 0.468 0.000 1.090 290 S CB 0.242 63.759 63.200 0.529 0.000 1.019 290 S HN 0.230 nan 8.310 nan 0.000 0.482 291 K N 3.717 124.422 120.400 0.508 0.000 2.123 291 K HA 0.561 4.880 4.320 -0.001 0.000 0.248 291 K C -0.493 176.304 176.600 0.328 0.000 0.969 291 K CA -0.662 55.889 56.287 0.441 0.000 0.882 291 K CB 1.089 33.830 32.500 0.401 0.000 1.080 291 K HN 0.623 nan 8.250 nan 0.000 0.441 292 I N 3.039 123.754 120.570 0.242 0.000 2.420 292 I HA 0.204 4.374 4.170 -0.001 0.000 0.282 292 I C 0.155 176.360 176.117 0.146 0.000 1.019 292 I CA -0.815 60.551 61.300 0.111 0.000 1.130 292 I CB 1.105 39.103 38.000 -0.003 0.000 1.262 292 I HN 0.142 nan 8.210 nan 0.000 0.454 293 R N 4.321 124.867 120.500 0.076 0.000 4.496 293 R HA 0.077 4.416 4.340 -0.001 0.000 0.211 293 R C 0.884 177.167 176.300 -0.028 0.000 1.738 293 R CA -0.220 55.912 56.100 0.053 0.000 1.528 293 R CB -0.916 29.409 30.300 0.043 0.000 1.414 293 R HN 0.640 nan 8.270 nan 0.000 0.812 294 N N -0.487 118.269 118.700 0.093 0.000 2.635 294 N HA -0.135 4.605 4.740 -0.001 0.000 0.191 294 N C 0.990 176.484 175.510 -0.026 0.000 1.155 294 N CA 1.116 54.246 53.050 0.133 0.000 0.927 294 N CB -0.155 38.513 38.487 0.301 0.000 0.976 294 N HN 0.283 nan 8.380 nan 0.000 0.448 295 T N -4.733 109.807 114.554 -0.024 0.000 3.065 295 T HA 0.404 4.753 4.350 -0.001 0.000 0.252 295 T C 0.732 175.407 174.700 -0.042 0.000 1.099 295 T CA -0.154 61.929 62.100 -0.027 0.000 1.063 295 T CB -0.234 68.653 68.868 0.031 0.000 0.948 295 T HN 0.313 nan 8.240 nan 0.000 0.506 296 A N 3.010 125.728 122.820 -0.169 0.000 2.362 296 A HA 0.669 4.989 4.320 -0.001 0.000 0.276 296 A C 0.429 177.949 177.584 -0.107 0.000 1.153 296 A CA -0.627 51.202 52.037 -0.347 0.000 0.813 296 A CB 0.038 18.238 19.000 -1.333 0.000 1.081 296 A HN 0.360 nan 8.150 nan 0.000 0.507 297 M N 1.143 120.797 119.600 0.089 0.000 2.679 297 M HA 0.657 5.136 4.480 -0.001 0.000 0.287 297 M C 1.212 177.746 176.300 0.390 0.000 1.202 297 M CA 0.442 55.864 55.300 0.203 0.000 0.911 297 M CB 0.803 33.476 32.600 0.122 0.000 1.556 297 M HN 1.369 nan 8.290 nan 0.000 0.511 298 G N -0.055 108.948 108.800 0.339 0.000 2.296 298 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.188 298 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.188 298 G C 0.071 175.204 174.900 0.388 0.000 1.000 298 G CA 0.299 45.597 45.100 0.331 0.000 0.672 298 G HN 0.928 nan 8.290 nan 0.000 0.483 299 S N -0.549 115.404 115.700 0.421 0.000 2.688 299 S HA 0.521 4.990 4.470 -0.001 0.000 0.275 299 S C -0.076 174.659 174.600 0.224 0.000 1.175 299 S CA 0.754 59.175 58.200 0.369 0.000 0.818 299 S CB 1.261 64.596 63.200 0.225 0.000 1.157 299 S HN 0.378 nan 8.310 nan 0.000 0.482 300 D N 0.063 120.431 120.400 -0.054 0.000 2.340 300 D HA 0.164 4.804 4.640 -0.001 0.000 0.220 300 D C 0.310 176.638 176.300 0.046 0.000 1.039 300 D CA 0.478 54.210 54.000 -0.447 0.000 0.866 300 D CB -0.376 39.920 40.800 -0.840 0.000 0.913 300 D HN 0.497 nan 8.370 nan 0.000 0.523 301 H N -0.590 118.643 119.070 0.272 0.000 2.731 301 H HA 0.474 5.029 4.556 -0.001 0.000 0.368 301 H C -0.073 175.533 175.328 0.463 0.000 1.168 301 H CA -1.015 55.237 56.048 0.339 0.000 1.181 301 H CB 2.273 32.199 29.762 0.274 0.000 1.743 301 H HN 0.190 nan 8.280 nan 0.000 0.547 302 C N 1.277 120.809 119.300 0.386 0.000 2.486 302 C HA 0.646 5.105 4.460 -0.001 0.000 0.348 302 C C -2.463 172.220 174.990 -0.511 0.000 1.203 302 C CA -2.269 56.748 59.018 -0.000 0.000 1.911 302 C CB 2.203 30.033 27.740 0.150 0.000 2.340 302 C HN 0.515 nan 8.230 nan 0.000 0.511 303 P HA 0.492 nan 4.420 nan 0.000 0.276 303 P C -0.839 176.274 177.300 -0.312 0.000 1.261 303 P CA -0.084 62.446 63.100 -0.949 0.000 0.800 303 P CB 0.821 31.701 31.700 -1.367 0.000 1.066 304 I N -3.377 117.152 120.570 -0.069 0.000 2.730 304 I HA 0.648 4.818 4.170 -0.001 0.000 0.298 304 I C -0.901 175.483 176.117 0.445 0.000 1.089 304 I CA -0.700 60.692 61.300 0.153 0.000 1.041 304 I CB 2.452 40.492 38.000 0.067 0.000 1.235 304 I HN 0.062 nan 8.210 nan 0.000 0.423 305 T N 5.561 120.422 114.554 0.511 0.000 2.893 305 T HA 0.612 4.962 4.350 -0.001 0.000 0.293 305 T C -1.035 173.687 174.700 0.037 0.000 1.027 305 T CA -0.437 61.864 62.100 0.335 0.000 0.988 305 T CB 2.100 71.078 68.868 0.184 0.000 1.043 305 T HN 0.555 nan 8.240 nan 0.000 0.461 306 L N 3.134 124.023 121.223 -0.557 0.000 2.341 306 L HA 0.752 5.091 4.340 -0.001 0.000 0.278 306 L C -1.768 174.776 176.870 -0.544 0.000 1.005 306 L CA -0.514 53.889 54.840 -0.728 0.000 0.818 306 L CB 0.708 41.814 42.059 -1.589 0.000 1.259 306 L HN 0.553 nan 8.230 nan 0.000 0.418 307 F N 5.800 125.654 119.950 -0.159 0.000 2.411 307 F HA 0.623 5.149 4.527 -0.001 0.000 0.352 307 F C -0.220 175.506 175.800 -0.123 0.000 1.123 307 F CA -0.301 57.639 58.000 -0.100 0.000 1.044 307 F CB 1.404 40.382 39.000 -0.037 0.000 1.135 307 F HN 0.286 nan 8.300 nan 0.000 0.461 308 L N 2.207 123.420 121.223 -0.017 0.000 2.350 308 L HA 0.823 5.162 4.340 -0.001 0.000 0.260 308 L C -0.825 175.997 176.870 -0.080 0.000 1.015 308 L CA -1.191 53.596 54.840 -0.088 0.000 0.821 308 L CB 2.351 44.281 42.059 -0.216 0.000 1.370 308 L HN 0.625 nan 8.230 nan 0.000 0.416 309 A N 2.485 125.248 122.820 -0.095 0.000 2.328 309 A HA 0.677 4.996 4.320 -0.001 0.000 0.318 309 A C -0.653 176.853 177.584 -0.131 0.000 1.347 309 A CA -0.366 51.621 52.037 -0.082 0.000 0.842 309 A CB 0.638 19.607 19.000 -0.052 0.000 1.148 309 A HN 0.343 nan 8.150 nan 0.000 0.499 310 V N 0.000 119.819 119.914 -0.158 0.000 2.409 310 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 310 V CA 0.000 62.186 62.300 -0.190 0.000 1.235 310 V CB 0.000 31.623 31.823 -0.333 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556