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 3bu7_1_A DATA FIRST_RESID 19 DATA SEQUENCE RDTPELEAYY DDLAKIETGA LWTVANDIEP WEPTPKSAPV HWKWSDLRRE DATA SEQUENCE VLRAIDLVRP EDAGRRVVYL RNPQRKDVSA AcGWLFSGIQ TMKAGERAGA DATA SEQUENCE HRHAASALRF IMEGSGAYTI VDGHKVELGA NDFVLTPNGT WHEHGILESG DATA SEQUENCE TECIWQDGLD IPLTNCLEAN FYEVHPNDYQ TTDIPLNDSP LTYGGPALLP DATA SEQUENCE QLDKWDKPYS PLLKYSWEPT YEALLNYAKA SDGSPYDGLI LRYTNPQTGG DATA SEQUENCE HPMLTMGASM QMLRPGEHTK AHRHTGNVIY NVAKGQGYSI VGGKRFDWSE DATA SEQUENCE HDIFcVPAWT WHEHCNTQER DDACLFSFND FPVMEKLGFW AEQALEDNGG DATA SEQUENCE HQIVA 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.347 176.300 0.078 0.000 0.893 19 R CA 0.000 56.137 56.100 0.062 0.000 0.921 19 R CB 0.000 30.331 30.300 0.051 0.000 0.687 20 D N 1.194 121.656 120.400 0.105 0.000 2.382 20 D HA 0.131 4.769 4.640 -0.005 0.000 0.240 20 D C -0.394 175.959 176.300 0.087 0.000 1.146 20 D CA 0.644 54.723 54.000 0.131 0.000 0.897 20 D CB 1.118 42.042 40.800 0.206 0.000 1.197 20 D HN 0.352 nan 8.370 nan 0.000 0.432 21 T N 2.420 117.016 114.554 0.070 0.000 2.889 21 T HA 0.173 4.521 4.350 -0.005 0.000 0.291 21 T C -1.532 173.186 174.700 0.031 0.000 0.995 21 T CA -1.365 60.757 62.100 0.037 0.000 1.092 21 T CB 1.344 70.222 68.868 0.016 0.000 0.954 21 T HN 0.128 nan 8.240 nan 0.000 0.506 22 P HA -0.153 nan 4.420 nan 0.000 0.218 22 P C 1.117 178.422 177.300 0.009 0.000 1.147 22 P CA 1.071 64.183 63.100 0.021 0.000 0.827 22 P CB 0.245 31.955 31.700 0.017 0.000 0.778 23 E N -1.148 119.050 120.200 -0.004 0.000 2.072 23 E HA -0.059 4.288 4.350 -0.005 0.000 0.190 23 E C 1.996 178.571 176.600 -0.042 0.000 0.982 23 E CA 0.780 57.169 56.400 -0.019 0.000 0.803 23 E CB -0.913 28.767 29.700 -0.032 0.000 0.755 23 E HN 0.192 nan 8.360 nan 0.000 0.453 24 L N 0.571 121.752 121.223 -0.070 0.000 2.027 24 L HA -0.184 4.153 4.340 -0.005 0.000 0.206 24 L C 2.111 178.771 176.870 -0.350 0.000 1.074 24 L CA 1.377 56.092 54.840 -0.209 0.000 0.745 24 L CB -0.292 41.702 42.059 -0.107 0.000 0.898 24 L HN 0.158 nan 8.230 nan 0.000 0.433 25 E N -0.185 119.971 120.200 -0.074 0.000 2.265 25 E HA -0.186 4.161 4.350 -0.005 0.000 0.196 25 E C 2.109 178.732 176.600 0.039 0.000 0.996 25 E CA 0.941 57.382 56.400 0.069 0.000 0.832 25 E CB -0.076 29.691 29.700 0.112 0.000 0.756 25 E HN 0.497 nan 8.360 nan 0.000 0.491 26 A N 0.183 123.008 122.820 0.007 0.000 2.021 26 A HA -0.117 4.201 4.320 -0.005 0.000 0.216 26 A C 1.868 179.474 177.584 0.038 0.000 1.163 26 A CA 0.597 52.650 52.037 0.026 0.000 0.676 26 A CB -0.429 18.589 19.000 0.029 0.000 0.818 26 A HN 0.405 nan 8.150 nan 0.000 0.453 27 Y N -0.871 119.339 120.300 -0.151 0.000 2.220 27 Y HA -0.233 4.315 4.550 -0.005 0.000 0.291 27 Y C 2.135 177.986 175.900 -0.083 0.000 1.129 27 Y CA 1.850 59.863 58.100 -0.146 0.000 1.161 27 Y CB -0.265 38.070 38.460 -0.207 0.000 0.997 27 Y HN 0.404 nan 8.280 nan 0.000 0.522 28 Y N -0.280 119.978 120.300 -0.070 0.000 2.224 28 Y HA -0.271 4.276 4.550 -0.005 0.000 0.289 28 Y C 2.265 178.065 175.900 -0.166 0.000 1.146 28 Y CA 0.898 58.886 58.100 -0.187 0.000 1.182 28 Y CB -0.351 38.058 38.460 -0.086 0.000 0.983 28 Y HN 0.199 nan 8.280 nan 0.000 0.524 29 D N 0.089 120.518 120.400 0.048 0.000 2.144 29 D HA -0.161 4.476 4.640 -0.005 0.000 0.200 29 D C 1.552 177.830 176.300 -0.037 0.000 0.978 29 D CA 1.368 55.373 54.000 0.009 0.000 0.833 29 D CB -0.173 40.642 40.800 0.024 0.000 0.961 29 D HN 0.189 nan 8.370 nan 0.000 0.470 30 D N -0.385 119.974 120.400 -0.069 0.000 2.144 30 D HA -0.081 4.556 4.640 -0.005 0.000 0.200 30 D C 2.253 178.474 176.300 -0.132 0.000 0.978 30 D CA 0.427 54.378 54.000 -0.081 0.000 0.833 30 D CB -0.094 40.675 40.800 -0.052 0.000 0.961 30 D HN 0.320 nan 8.370 nan 0.000 0.470 31 L N 0.695 121.778 121.223 -0.233 0.000 2.093 31 L HA -0.113 4.224 4.340 -0.005 0.000 0.208 31 L C 2.551 179.344 176.870 -0.128 0.000 1.085 31 L CA 0.989 55.694 54.840 -0.225 0.000 0.755 31 L CB -0.393 41.472 42.059 -0.323 0.000 0.904 31 L HN -0.037 nan 8.230 nan 0.000 0.435 32 A N 0.060 122.821 122.820 -0.099 0.000 1.933 32 A HA -0.200 4.118 4.320 -0.005 0.000 0.218 32 A C 2.290 179.842 177.584 -0.053 0.000 1.175 32 A CA 1.435 53.431 52.037 -0.069 0.000 0.628 32 A CB -0.324 18.645 19.000 -0.051 0.000 0.814 32 A HN 0.298 nan 8.150 nan 0.000 0.444 33 K N -0.413 119.958 120.400 -0.049 0.000 2.211 33 K HA -0.099 4.218 4.320 -0.005 0.000 0.204 33 K C 1.158 177.738 176.600 -0.034 0.000 1.047 33 K CA 1.581 57.847 56.287 -0.035 0.000 0.935 33 K CB -0.333 32.150 32.500 -0.028 0.000 0.728 33 K HN 0.832 nan 8.250 nan 0.000 0.452 34 I N -2.257 118.287 120.570 -0.043 0.000 3.927 34 I HA 0.194 4.361 4.170 -0.005 0.000 0.332 34 I C -0.966 175.127 176.117 -0.040 0.000 1.485 34 I CA -0.388 60.890 61.300 -0.036 0.000 1.131 34 I CB 0.496 38.476 38.000 -0.032 0.000 1.092 34 I HN -0.120 nan 8.210 nan 0.000 0.410 35 E N 1.888 122.061 120.200 -0.046 0.000 2.340 35 E HA -0.171 4.176 4.350 -0.005 0.000 0.240 35 E C 0.016 176.582 176.600 -0.057 0.000 1.154 35 E CA 1.196 57.568 56.400 -0.048 0.000 0.717 35 E CB -2.023 27.655 29.700 -0.036 0.000 1.250 35 E HN 0.862 nan 8.360 nan 0.000 0.386 36 T N -3.431 111.078 114.554 -0.075 0.000 2.865 36 T HA 0.857 5.204 4.350 -0.005 0.000 0.294 36 T C 0.385 175.011 174.700 -0.124 0.000 1.119 36 T CA -0.337 61.710 62.100 -0.088 0.000 1.007 36 T CB 3.075 71.895 68.868 -0.081 0.000 1.225 36 T HN 0.361 nan 8.240 nan 0.000 0.515 37 G N -0.773 107.939 108.800 -0.145 0.000 2.687 37 G HA2 0.730 4.688 3.960 -0.005 0.000 0.291 37 G HA3 0.730 4.688 3.960 -0.005 0.000 0.291 37 G C -1.389 173.352 174.900 -0.264 0.000 1.420 37 G CA -0.587 44.388 45.100 -0.208 0.000 0.796 37 G HN 1.086 nan 8.290 nan 0.000 0.485 38 A N -0.261 122.298 122.820 -0.435 0.000 2.290 38 A HA 0.586 4.903 4.320 -0.005 0.000 0.310 38 A C 0.989 178.207 177.584 -0.610 0.000 1.202 38 A CA -0.513 51.077 52.037 -0.745 0.000 0.837 38 A CB 1.214 19.311 19.000 -1.505 0.000 1.139 38 A HN 1.086 nan 8.150 nan 0.000 0.509 39 L N 2.290 123.325 121.223 -0.313 0.000 2.275 39 L HA -0.022 4.315 4.340 -0.005 0.000 0.215 39 L C 1.820 178.674 176.870 -0.026 0.000 1.119 39 L CA 1.924 56.700 54.840 -0.107 0.000 0.790 39 L CB -0.516 41.559 42.059 0.026 0.000 0.919 39 L HN 0.966 nan 8.230 nan 0.000 0.443 40 W N -3.181 118.130 121.300 0.019 0.000 3.077 40 W HA 0.148 4.805 4.660 -0.005 0.000 0.245 40 W C 1.676 178.186 176.519 -0.016 0.000 1.316 40 W CA 0.548 57.903 57.345 0.017 0.000 1.537 40 W CB -1.197 28.295 29.460 0.053 0.000 1.131 40 W HN -0.057 nan 8.180 nan 0.000 0.695 41 T N 0.897 115.242 114.554 -0.349 0.000 3.044 41 T HA 0.049 4.396 4.350 -0.005 0.000 0.250 41 T C 0.844 175.421 174.700 -0.206 0.000 1.081 41 T CA 0.549 62.443 62.100 -0.343 0.000 1.040 41 T CB -0.546 67.907 68.868 -0.692 0.000 0.962 41 T HN 0.032 nan 8.240 nan 0.000 0.506 42 V N 0.447 120.268 119.914 -0.154 0.000 3.214 42 V HA 0.829 4.946 4.120 -0.005 0.000 0.306 42 V C 0.497 176.559 176.094 -0.054 0.000 1.078 42 V CA -1.418 60.819 62.300 -0.106 0.000 1.077 42 V CB 0.427 32.191 31.823 -0.099 0.000 1.121 42 V HN 0.237 nan 8.190 nan 0.000 0.468 43 A N 1.598 124.391 122.820 -0.045 0.000 2.546 43 A HA 0.157 4.475 4.320 -0.005 0.000 0.243 43 A C 1.136 178.709 177.584 -0.018 0.000 1.063 43 A CA 0.470 52.494 52.037 -0.023 0.000 0.757 43 A CB -0.904 18.083 19.000 -0.022 0.000 0.991 43 A HN 1.071 nan 8.150 nan 0.000 0.503 44 N N 1.388 120.089 118.700 0.002 0.000 2.348 44 N HA -0.126 4.612 4.740 -0.005 0.000 0.185 44 N C 0.313 175.802 175.510 -0.035 0.000 1.019 44 N CA 1.513 54.564 53.050 0.002 0.000 0.880 44 N CB 0.104 38.617 38.487 0.043 0.000 0.965 44 N HN 0.654 nan 8.380 nan 0.000 0.437 45 D N 0.082 120.465 120.400 -0.028 0.000 2.881 45 D HA 0.035 4.672 4.640 -0.005 0.000 0.240 45 D C 1.341 177.598 176.300 -0.071 0.000 1.249 45 D CA -0.085 53.883 54.000 -0.052 0.000 0.839 45 D CB -0.059 40.733 40.800 -0.013 0.000 1.042 45 D HN 0.428 nan 8.370 nan 0.000 0.475 46 I N 0.000 120.523 120.570 -0.079 0.000 2.286 46 I HA -0.109 4.059 4.170 -0.005 0.000 0.245 46 I C 0.266 176.316 176.117 -0.111 0.000 1.104 46 I CA 1.063 62.314 61.300 -0.082 0.000 1.397 46 I CB 0.514 38.472 38.000 -0.070 0.000 1.072 46 I HN -0.180 nan 8.210 nan 0.000 0.417 47 E N 3.102 123.210 120.200 -0.153 0.000 2.546 47 E HA 0.282 4.629 4.350 -0.005 0.000 0.227 47 E C -2.271 174.148 176.600 -0.302 0.000 1.009 47 E CA -1.984 54.292 56.400 -0.208 0.000 0.813 47 E CB 0.690 30.261 29.700 -0.216 0.000 1.269 47 E HN 0.310 nan 8.360 nan 0.000 0.432 48 P HA 0.015 nan 4.420 nan 0.000 0.274 48 P C 0.079 177.233 177.300 -0.243 0.000 1.237 48 P CA -0.281 62.689 63.100 -0.216 0.000 0.793 48 P CB 0.857 32.498 31.700 -0.098 0.000 0.977 49 W N 0.896 122.165 121.300 -0.052 0.000 2.363 49 W HA -0.081 4.576 4.660 -0.004 0.000 0.296 49 W C 1.120 177.584 176.519 -0.092 0.000 1.212 49 W CA 0.850 58.166 57.345 -0.049 0.000 1.260 49 W CB -0.017 29.433 29.460 -0.016 0.000 1.131 49 W HN 0.471 nan 8.180 nan 0.000 0.530 50 E N -0.977 119.272 120.200 0.082 0.000 2.430 50 E HA 0.300 4.647 4.350 -0.005 0.000 0.279 50 E C -2.709 173.771 176.600 -0.200 0.000 1.003 50 E CA -2.198 54.122 56.400 -0.134 0.000 0.801 50 E CB 1.470 31.143 29.700 -0.046 0.000 1.313 50 E HN -0.352 nan 8.360 nan 0.000 0.459 51 P HA 0.109 nan 4.420 nan 0.000 0.271 51 P C -0.661 176.585 177.300 -0.091 0.000 1.218 51 P CA -0.156 62.775 63.100 -0.282 0.000 0.780 51 P CB 0.757 32.218 31.700 -0.399 0.000 0.901 52 T N -0.626 113.915 114.554 -0.020 0.000 2.881 52 T HA 0.479 4.826 4.350 -0.005 0.000 0.291 52 T C -2.422 172.292 174.700 0.024 0.000 0.990 52 T CA -1.890 60.237 62.100 0.044 0.000 0.976 52 T CB 0.784 69.681 68.868 0.048 0.000 0.970 52 T HN 0.268 nan 8.240 nan 0.000 0.438 53 P HA 0.223 nan 4.420 nan 0.000 0.271 53 P C 0.559 177.859 177.300 0.001 0.000 1.216 53 P CA -0.602 62.509 63.100 0.018 0.000 0.771 53 P CB 1.375 33.095 31.700 0.034 0.000 0.864 54 K N 0.491 120.874 120.400 -0.028 0.000 2.137 54 K HA 0.059 4.376 4.320 -0.005 0.000 0.202 54 K C 0.775 177.353 176.600 -0.036 0.000 1.052 54 K CA 0.153 56.418 56.287 -0.037 0.000 0.961 54 K CB -0.374 32.088 32.500 -0.063 0.000 0.741 54 K HN 0.215 nan 8.250 nan 0.000 0.452 55 S N 1.150 116.820 115.700 -0.050 0.000 2.560 55 S HA 0.278 4.745 4.470 -0.005 0.000 0.284 55 S C -0.052 174.559 174.600 0.019 0.000 1.327 55 S CA -0.513 57.673 58.200 -0.023 0.000 1.055 55 S CB 0.854 64.037 63.200 -0.029 0.000 0.868 55 S HN 0.441 nan 8.310 nan 0.000 0.506 56 A N 4.524 127.367 122.820 0.038 0.000 2.325 56 A HA 0.734 5.051 4.320 -0.005 0.000 0.333 56 A C -2.808 174.829 177.584 0.089 0.000 1.155 56 A CA -2.190 49.881 52.037 0.056 0.000 0.814 56 A CB 0.411 19.438 19.000 0.045 0.000 1.206 56 A HN 0.481 nan 8.150 nan 0.000 0.482 57 P HA 0.325 nan 4.420 nan 0.000 0.267 57 P C -0.848 176.596 177.300 0.239 0.000 1.205 57 P CA 0.210 63.456 63.100 0.242 0.000 0.765 57 P CB 0.741 32.602 31.700 0.267 0.000 0.828 58 V N 3.053 122.984 119.914 0.029 0.000 2.925 58 V HA 0.472 4.590 4.120 -0.005 0.000 0.311 58 V C -0.712 174.825 176.094 -0.928 0.000 1.104 58 V CA -0.629 61.371 62.300 -0.501 0.000 0.954 58 V CB 2.104 33.397 31.823 -0.883 0.000 1.022 58 V HN 0.586 nan 8.190 nan 0.000 0.427 59 H N 2.428 120.694 119.070 -1.340 0.000 2.658 59 H HA 0.499 5.052 4.556 -0.005 0.000 0.337 59 H C -1.712 173.205 175.328 -0.686 0.000 1.009 59 H CA -0.575 54.829 56.048 -1.074 0.000 1.231 59 H CB 1.081 29.872 29.762 -1.618 0.000 1.508 59 H HN 0.633 nan 8.280 nan 0.000 0.517 60 W N 5.497 126.499 121.300 -0.497 0.000 2.376 60 W HA 0.279 4.937 4.660 -0.004 0.000 0.312 60 W C -0.288 175.992 176.519 -0.399 0.000 1.060 60 W CA -0.930 56.198 57.345 -0.361 0.000 1.221 60 W CB 1.363 30.739 29.460 -0.140 0.000 1.281 60 W HN 0.539 nan 8.180 nan 0.000 0.456 61 K N 2.945 123.260 120.400 -0.142 0.000 2.297 61 K HA -0.012 4.305 4.320 -0.005 0.000 0.286 61 K C 1.117 177.832 176.600 0.191 0.000 1.053 61 K CA -0.260 56.031 56.287 0.006 0.000 0.940 61 K CB 0.679 33.190 32.500 0.018 0.000 1.019 61 K HN 0.573 nan 8.250 nan 0.000 0.475 62 W N 3.962 125.316 121.300 0.091 0.000 2.342 62 W HA -0.284 4.373 4.660 -0.005 0.000 0.297 62 W C 1.351 177.911 176.519 0.067 0.000 1.213 62 W CA 1.760 59.166 57.345 0.103 0.000 1.251 62 W CB -0.034 29.528 29.460 0.170 0.000 1.136 62 W HN 0.759 nan 8.180 nan 0.000 0.526 63 S N 0.327 115.983 115.700 -0.073 0.000 2.370 63 S HA -0.255 4.212 4.470 -0.005 0.000 0.226 63 S C 1.392 175.864 174.600 -0.214 0.000 1.033 63 S CA 1.724 59.795 58.200 -0.215 0.000 1.011 63 S CB -0.912 62.255 63.200 -0.056 0.000 0.852 63 S HN 0.242 nan 8.310 nan 0.000 0.457 64 D N 1.802 122.141 120.400 -0.102 0.000 2.097 64 D HA 0.030 4.667 4.640 -0.005 0.000 0.197 64 D C 2.107 178.336 176.300 -0.119 0.000 0.984 64 D CA 1.119 55.070 54.000 -0.082 0.000 0.826 64 D CB -0.348 40.442 40.800 -0.016 0.000 0.973 64 D HN 0.370 nan 8.370 nan 0.000 0.460 65 L N 0.534 121.700 121.223 -0.095 0.000 2.017 65 L HA -0.131 4.207 4.340 -0.005 0.000 0.208 65 L C 2.752 179.465 176.870 -0.262 0.000 1.073 65 L CA 0.993 55.780 54.840 -0.089 0.000 0.745 65 L CB -0.321 41.805 42.059 0.112 0.000 0.894 65 L HN -0.061 nan 8.230 nan 0.000 0.432 66 R N -0.042 120.081 120.500 -0.629 0.000 2.091 66 R HA -0.198 4.140 4.340 -0.005 0.000 0.238 66 R C 2.523 178.589 176.300 -0.390 0.000 1.136 66 R CA 1.593 57.237 56.100 -0.760 0.000 0.959 66 R CB -0.133 29.382 30.300 -1.307 0.000 0.856 66 R HN 0.242 nan 8.270 nan 0.000 0.437 67 R N 0.212 120.521 120.500 -0.319 0.000 2.066 67 R HA -0.106 4.231 4.340 -0.005 0.000 0.232 67 R C 1.783 177.995 176.300 -0.146 0.000 1.131 67 R CA 1.488 57.469 56.100 -0.198 0.000 0.955 67 R CB 0.033 30.237 30.300 -0.160 0.000 0.851 67 R HN 0.176 nan 8.270 nan 0.000 0.432 68 E N 0.092 120.211 120.200 -0.136 0.000 2.152 68 E HA -0.099 4.248 4.350 -0.005 0.000 0.192 68 E C 2.070 178.609 176.600 -0.102 0.000 0.983 68 E CA 0.812 57.151 56.400 -0.101 0.000 0.818 68 E CB -0.026 29.623 29.700 -0.084 0.000 0.758 68 E HN 0.200 nan 8.360 nan 0.000 0.467 69 V N 1.175 121.014 119.914 -0.126 0.000 2.323 69 V HA -0.205 3.912 4.120 -0.005 0.000 0.244 69 V C 2.346 178.372 176.094 -0.113 0.000 1.041 69 V CA 1.068 63.293 62.300 -0.124 0.000 1.025 69 V CB -0.386 31.349 31.823 -0.146 0.000 0.656 69 V HN 0.156 nan 8.190 nan 0.000 0.451 70 L N -0.069 121.082 121.223 -0.120 0.000 2.131 70 L HA -0.094 4.244 4.340 -0.005 0.000 0.210 70 L C 2.496 179.323 176.870 -0.072 0.000 1.092 70 L CA 1.715 56.497 54.840 -0.095 0.000 0.759 70 L CB -1.002 40.996 42.059 -0.101 0.000 0.903 70 L HN 0.243 nan 8.230 nan 0.000 0.435 71 R N -0.749 119.707 120.500 -0.075 0.000 2.152 71 R HA -0.142 4.196 4.340 -0.005 0.000 0.232 71 R C 2.131 178.405 176.300 -0.044 0.000 1.117 71 R CA 1.120 57.186 56.100 -0.056 0.000 0.981 71 R CB -0.111 30.155 30.300 -0.058 0.000 0.870 71 R HN 0.366 nan 8.270 nan 0.000 0.451 72 A N 0.808 123.599 122.820 -0.048 0.000 2.019 72 A HA -0.112 4.206 4.320 -0.005 0.000 0.219 72 A C 1.995 179.564 177.584 -0.024 0.000 1.164 72 A CA 1.057 53.073 52.037 -0.034 0.000 0.644 72 A CB -0.393 18.584 19.000 -0.039 0.000 0.805 72 A HN 0.334 nan 8.150 nan 0.000 0.449 73 I N -0.056 120.497 120.570 -0.029 0.000 2.163 73 I HA -0.272 3.896 4.170 -0.005 0.000 0.243 73 I C 1.536 177.647 176.117 -0.008 0.000 1.085 73 I CA 1.854 63.143 61.300 -0.017 0.000 1.347 73 I CB -0.466 37.522 38.000 -0.019 0.000 1.044 73 I HN 0.224 nan 8.210 nan 0.000 0.408 74 D N 0.215 120.608 120.400 -0.012 0.000 2.347 74 D HA 0.038 4.676 4.640 -0.005 0.000 0.213 74 D C 1.873 178.170 176.300 -0.005 0.000 0.985 74 D CA 0.703 54.699 54.000 -0.007 0.000 0.879 74 D CB 0.158 40.952 40.800 -0.010 0.000 0.919 74 D HN 0.292 nan 8.370 nan 0.000 0.526 75 L N -0.121 121.098 121.223 -0.006 0.000 2.616 75 L HA 0.204 4.541 4.340 -0.005 0.000 0.229 75 L C 0.486 177.358 176.870 0.003 0.000 1.110 75 L CA -0.129 54.709 54.840 -0.003 0.000 0.884 75 L CB 0.794 42.849 42.059 -0.007 0.000 1.115 75 L HN -0.076 nan 8.230 nan 0.000 0.481 76 V N 0.928 120.845 119.914 0.005 0.000 2.649 76 V HA 0.201 4.318 4.120 -0.005 0.000 0.292 76 V C 0.553 176.656 176.094 0.015 0.000 1.055 76 V CA -0.468 61.839 62.300 0.012 0.000 1.023 76 V CB 1.479 33.311 31.823 0.015 0.000 0.992 76 V HN 0.245 nan 8.190 nan 0.000 0.480 77 R N 7.064 127.575 120.500 0.018 0.000 2.738 77 R HA 0.274 4.612 4.340 -0.005 0.000 0.268 77 R C -1.351 174.962 176.300 0.021 0.000 1.062 77 R CA -0.638 55.473 56.100 0.018 0.000 1.158 77 R CB 0.248 30.559 30.300 0.019 0.000 1.046 77 R HN 0.567 nan 8.270 nan 0.000 0.493 78 P HA -0.207 nan 4.420 nan 0.000 0.216 78 P C -0.535 176.782 177.300 0.028 0.000 1.153 78 P CA 1.392 64.507 63.100 0.024 0.000 0.858 78 P CB -0.307 31.406 31.700 0.021 0.000 0.789 79 E N 0.523 120.739 120.200 0.026 0.000 2.392 79 E HA 0.039 4.386 4.350 -0.005 0.000 0.256 79 E C -0.433 176.187 176.600 0.032 0.000 1.145 79 E CA -0.586 55.831 56.400 0.029 0.000 0.929 79 E CB -0.166 29.548 29.700 0.024 0.000 0.998 79 E HN -0.013 nan 8.360 nan 0.000 0.442 80 D N 0.452 120.874 120.400 0.036 0.000 3.187 80 D HA -0.180 4.457 4.640 -0.005 0.000 0.244 80 D C 0.498 176.828 176.300 0.050 0.000 1.114 80 D CA 0.783 54.807 54.000 0.041 0.000 0.920 80 D CB -1.053 39.769 40.800 0.036 0.000 0.970 80 D HN 0.635 nan 8.370 nan 0.000 0.418 81 A N 0.947 123.803 122.820 0.060 0.000 1.855 81 A HA 0.319 4.637 4.320 -0.005 0.000 0.215 81 A C 1.427 179.060 177.584 0.081 0.000 1.191 81 A CA 1.799 53.877 52.037 0.070 0.000 0.613 81 A CB 0.251 19.299 19.000 0.081 0.000 0.829 81 A HN 1.003 nan 8.150 nan 0.000 0.442 82 G N -2.482 106.376 108.800 0.097 0.000 3.288 82 G HA2 0.449 4.406 3.960 -0.005 0.000 0.285 82 G HA3 0.449 4.406 3.960 -0.005 0.000 0.285 82 G C 0.195 175.179 174.900 0.139 0.000 3.680 82 G CA 0.083 45.252 45.100 0.115 0.000 0.508 82 G HN 0.242 nan 8.290 nan 0.000 0.300 83 R N -0.422 120.145 120.500 0.112 0.000 1.396 83 R HA -0.248 4.089 4.340 -0.005 0.000 0.053 83 R C 1.252 177.605 176.300 0.088 0.000 0.951 83 R CA 1.987 58.137 56.100 0.083 0.000 1.960 83 R CB -0.847 29.491 30.300 0.063 0.000 0.309 83 R HN 0.621 nan 8.270 nan 0.000 0.719 84 R N 2.225 122.772 120.500 0.078 0.000 3.688 84 R HA 0.257 4.595 4.340 -0.005 0.000 0.194 84 R C -0.858 175.467 176.300 0.041 0.000 1.677 84 R CA 0.133 56.265 56.100 0.053 0.000 1.351 84 R CB -0.056 30.265 30.300 0.034 0.000 1.338 84 R HN 0.014 nan 8.270 nan 0.000 0.731 85 V N 3.104 123.064 119.914 0.075 0.000 2.789 85 V HA 0.242 4.360 4.120 -0.005 0.000 0.311 85 V C -0.258 175.886 176.094 0.084 0.000 1.073 85 V CA -0.930 61.413 62.300 0.071 0.000 0.921 85 V CB 2.354 34.275 31.823 0.164 0.000 1.009 85 V HN 0.112 nan 8.190 nan 0.000 0.426 86 V N 5.304 125.212 119.914 -0.011 0.000 2.304 86 V HA 0.251 4.368 4.120 -0.005 0.000 0.262 86 V C -0.309 175.718 176.094 -0.111 0.000 1.061 86 V CA -0.556 61.701 62.300 -0.072 0.000 0.872 86 V CB -0.250 31.497 31.823 -0.126 0.000 1.077 86 V HN 0.810 nan 8.190 nan 0.000 0.480 87 Y N 4.041 124.268 120.300 -0.123 0.000 2.309 87 Y HA 0.685 5.233 4.550 -0.004 0.000 0.327 87 Y C -0.080 175.629 175.900 -0.318 0.000 1.172 87 Y CA -1.376 56.560 58.100 -0.273 0.000 1.280 87 Y CB 0.472 38.842 38.460 -0.149 0.000 1.234 87 Y HN 0.411 nan 8.280 nan 0.000 0.512 88 L N 6.410 127.352 121.223 -0.468 0.000 2.363 88 L HA 0.346 4.683 4.340 -0.005 0.000 0.286 88 L C 0.376 177.134 176.870 -0.186 0.000 1.106 88 L CA -0.436 54.033 54.840 -0.620 0.000 0.859 88 L CB 0.001 41.266 42.059 -1.324 0.000 1.223 88 L HN 0.738 nan 8.230 nan 0.000 0.446 89 R N 3.036 123.519 120.500 -0.028 0.000 2.221 89 R HA 0.230 4.567 4.340 -0.005 0.000 0.327 89 R C -0.395 176.056 176.300 0.252 0.000 1.033 89 R CA -0.602 55.595 56.100 0.161 0.000 0.887 89 R CB 0.879 31.256 30.300 0.128 0.000 1.057 89 R HN 0.533 nan 8.270 nan 0.000 0.455 90 N N 4.429 123.270 118.700 0.234 0.000 2.497 90 N HA 0.058 4.795 4.740 -0.005 0.000 0.268 90 N C -1.788 173.793 175.510 0.118 0.000 1.171 90 N CA -1.638 51.529 53.050 0.196 0.000 0.948 90 N CB 1.512 40.087 38.487 0.147 0.000 1.069 90 N HN 0.434 nan 8.380 nan 0.000 0.460 91 P HA -0.119 nan 4.420 nan 0.000 0.216 91 P C 0.537 177.862 177.300 0.042 0.000 1.150 91 P CA 1.369 64.503 63.100 0.057 0.000 0.843 91 P CB 0.326 32.049 31.700 0.038 0.000 0.787 92 Q N -1.746 118.073 119.800 0.032 0.000 2.320 92 Q HA 0.113 4.450 4.340 -0.005 0.000 0.201 92 Q C 1.033 177.025 176.000 -0.012 0.000 0.910 92 Q CA 0.351 56.159 55.803 0.009 0.000 0.946 92 Q CB 0.464 29.202 28.738 0.001 0.000 1.062 92 Q HN 0.129 nan 8.270 nan 0.000 0.503 93 R N -0.159 120.344 120.500 0.005 0.000 2.616 93 R HA 0.210 4.547 4.340 -0.005 0.000 0.427 93 R C 1.180 177.500 176.300 0.034 0.000 1.030 93 R CA 0.050 56.136 56.100 -0.022 0.000 1.133 93 R CB 0.366 30.642 30.300 -0.040 0.000 1.444 93 R HN -0.067 nan 8.270 nan 0.000 0.578 94 K N 0.633 121.066 120.400 0.056 0.000 2.097 94 K HA -0.156 4.161 4.320 -0.005 0.000 0.206 94 K C 0.935 177.583 176.600 0.081 0.000 1.049 94 K CA 1.796 58.139 56.287 0.093 0.000 0.933 94 K CB 0.123 32.672 32.500 0.081 0.000 0.717 94 K HN 0.382 nan 8.250 nan 0.000 0.442 95 D N 0.645 121.073 120.400 0.048 0.000 2.178 95 D HA -0.127 4.510 4.640 -0.005 0.000 0.201 95 D C 1.612 177.940 176.300 0.046 0.000 0.980 95 D CA 1.392 55.417 54.000 0.042 0.000 0.842 95 D CB -0.241 40.578 40.800 0.032 0.000 0.948 95 D HN 0.227 nan 8.370 nan 0.000 0.472 96 V N -4.057 115.887 119.914 0.050 0.000 3.578 96 V HA 0.310 4.427 4.120 -0.005 0.000 0.290 96 V C 0.625 176.774 176.094 0.091 0.000 1.376 96 V CA -0.084 62.261 62.300 0.075 0.000 1.083 96 V CB -0.167 31.724 31.823 0.114 0.000 0.911 96 V HN 0.055 nan 8.190 nan 0.000 0.433 97 S N 0.220 115.980 115.700 0.099 0.000 3.533 97 S HA -0.168 4.299 4.470 -0.005 0.000 0.347 97 S C 0.717 175.463 174.600 0.242 0.000 1.101 97 S CA 0.719 59.013 58.200 0.158 0.000 1.009 97 S CB -1.817 61.360 63.200 -0.038 0.000 0.916 97 S HN 1.722 nan 8.310 nan 0.000 0.496 98 A N 0.093 123.012 122.820 0.166 0.000 2.286 98 A HA 0.864 5.182 4.320 -0.005 0.000 0.286 98 A C 1.222 178.860 177.584 0.090 0.000 1.097 98 A CA 0.164 52.285 52.037 0.141 0.000 0.821 98 A CB 0.566 19.603 19.000 0.061 0.000 1.076 98 A HN 0.892 nan 8.150 nan 0.000 0.490 99 A N -0.063 122.780 122.820 0.038 0.000 1.871 99 A HA 0.332 4.649 4.320 -0.005 0.000 0.211 99 A C 0.827 178.487 177.584 0.128 0.000 1.207 99 A CA 1.196 53.259 52.037 0.043 0.000 0.620 99 A CB -0.408 18.514 19.000 -0.130 0.000 0.860 99 A HN 0.865 nan 8.150 nan 0.000 0.450 100 c N -2.448 116.186 118.600 0.057 0.000 2.686 100 c HA 0.605 5.172 4.570 -0.005 0.000 0.318 100 c C 1.429 175.507 174.090 -0.020 0.000 1.160 100 c CA -0.262 56.085 56.329 0.031 0.000 1.396 100 c CB 0.752 43.276 42.510 0.023 0.000 1.924 100 c HN 1.352 nan 8.230 nan 0.000 0.471 101 G N 2.816 111.554 108.800 -0.103 0.000 2.698 101 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.337 101 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.337 101 G C 0.284 174.913 174.900 -0.452 0.000 1.196 101 G CA 1.492 46.438 45.100 -0.256 0.000 0.965 101 G HN 0.833 nan 8.290 nan 0.000 0.550 102 W N 0.997 122.345 121.300 0.081 0.000 2.693 102 W HA 0.701 5.359 4.660 -0.004 0.000 0.415 102 W C 0.140 176.723 176.519 0.108 0.000 0.932 102 W CA -0.710 56.686 57.345 0.084 0.000 2.200 102 W CB 0.376 29.878 29.460 0.070 0.000 1.188 102 W HN 0.186 nan 8.180 nan 0.000 0.665 103 L N 0.866 122.237 121.223 0.248 0.000 2.322 103 L HA 0.481 4.819 4.340 -0.005 0.000 0.281 103 L C -0.628 176.393 176.870 0.251 0.000 1.014 103 L CA -1.076 53.916 54.840 0.254 0.000 0.815 103 L CB 1.245 43.435 42.059 0.218 0.000 1.247 103 L HN -0.165 nan 8.230 nan 0.000 0.421 104 F N 2.430 122.457 119.950 0.129 0.000 2.399 104 F HA 0.583 5.108 4.527 -0.004 0.000 0.334 104 F C 0.082 175.945 175.800 0.104 0.000 1.097 104 F CA 0.034 58.088 58.000 0.089 0.000 1.076 104 F CB 1.703 40.730 39.000 0.044 0.000 1.162 104 F HN 0.376 nan 8.300 nan 0.000 0.495 105 S N 3.339 118.598 115.700 -0.735 0.000 2.575 105 S HA 0.794 5.261 4.470 -0.005 0.000 0.278 105 S C -0.734 173.424 174.600 -0.736 0.000 1.139 105 S CA -0.246 57.661 58.200 -0.488 0.000 0.954 105 S CB 1.152 64.242 63.200 -0.184 0.000 1.054 105 S HN 1.186 nan 8.310 nan 0.000 0.483 106 G N 3.067 111.645 108.800 -0.370 0.000 2.612 106 G HA2 0.642 4.599 3.960 -0.005 0.000 0.298 106 G HA3 0.642 4.599 3.960 -0.005 0.000 0.298 106 G C -1.414 173.416 174.900 -0.117 0.000 1.336 106 G CA -0.574 44.398 45.100 -0.212 0.000 0.953 106 G HN 0.609 nan 8.290 nan 0.000 0.482 107 I N 0.648 121.126 120.570 -0.154 0.000 2.377 107 I HA 0.501 4.668 4.170 -0.005 0.000 0.293 107 I C 0.064 176.006 176.117 -0.292 0.000 0.987 107 I CA -0.522 60.661 61.300 -0.195 0.000 1.185 107 I CB 1.321 39.243 38.000 -0.131 0.000 1.341 107 I HN 0.532 nan 8.210 nan 0.000 0.455 108 Q N 2.632 122.060 119.800 -0.620 0.000 2.501 108 Q HA 0.616 4.953 4.340 -0.005 0.000 0.288 108 Q C -1.350 173.912 176.000 -1.229 0.000 1.051 108 Q CA -0.508 54.821 55.803 -0.790 0.000 0.788 108 Q CB 3.152 31.503 28.738 -0.646 0.000 1.469 108 Q HN 0.721 nan 8.270 nan 0.000 0.416 109 T N 1.277 115.344 114.554 -0.812 0.000 2.900 109 T HA 0.756 5.103 4.350 -0.005 0.000 0.303 109 T C -1.385 173.190 174.700 -0.209 0.000 1.142 109 T CA -0.393 61.357 62.100 -0.582 0.000 1.007 109 T CB 1.208 69.913 68.868 -0.271 0.000 1.156 109 T HN 0.593 nan 8.240 nan 0.000 0.490 110 M N 2.672 122.300 119.600 0.047 0.000 2.520 110 M HA 0.468 4.945 4.480 -0.005 0.000 0.283 110 M C -0.883 175.493 176.300 0.127 0.000 1.237 110 M CA -0.895 54.507 55.300 0.170 0.000 0.885 110 M CB 2.828 35.629 32.600 0.335 0.000 1.727 110 M HN 0.456 nan 8.290 nan 0.000 0.468 111 K N 0.670 121.124 120.400 0.089 0.000 2.109 111 K HA 0.709 5.027 4.320 -0.005 0.000 0.243 111 K C -0.221 176.423 176.600 0.073 0.000 1.006 111 K CA -0.614 55.715 56.287 0.069 0.000 0.917 111 K CB 1.413 33.942 32.500 0.048 0.000 1.081 111 K HN 0.779 nan 8.250 nan 0.000 0.468 112 A N 0.432 123.290 122.820 0.063 0.000 2.567 112 A HA 0.307 4.624 4.320 -0.005 0.000 0.240 112 A C 1.130 178.752 177.584 0.063 0.000 1.053 112 A CA 1.158 53.233 52.037 0.063 0.000 0.755 112 A CB -0.981 18.050 19.000 0.052 0.000 0.978 112 A HN 0.912 nan 8.150 nan 0.000 0.507 113 G N 1.553 110.400 108.800 0.079 0.000 2.225 113 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.254 113 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.254 113 G C 0.135 175.079 174.900 0.074 0.000 0.988 113 G CA 0.480 45.626 45.100 0.076 0.000 0.625 113 G HN 0.897 nan 8.290 nan 0.000 0.527 114 E N 0.057 120.299 120.200 0.071 0.000 2.390 114 E HA 0.558 4.905 4.350 -0.005 0.000 0.261 114 E C 0.373 177.018 176.600 0.075 0.000 1.076 114 E CA -0.071 56.374 56.400 0.075 0.000 0.905 114 E CB 0.772 30.524 29.700 0.085 0.000 0.984 114 E HN 0.350 nan 8.360 nan 0.000 0.427 115 R N 0.359 120.922 120.500 0.104 0.000 2.508 115 R HA 0.437 4.774 4.340 -0.005 0.000 0.283 115 R C -1.890 174.538 176.300 0.214 0.000 1.120 115 R CA -0.252 55.938 56.100 0.151 0.000 0.958 115 R CB 1.568 31.943 30.300 0.126 0.000 1.215 115 R HN 0.564 nan 8.270 nan 0.000 0.427 116 A N 2.437 125.378 122.820 0.201 0.000 2.330 116 A HA 0.706 5.023 4.320 -0.005 0.000 0.327 116 A C 0.112 177.697 177.584 0.001 0.000 1.155 116 A CA -0.375 51.745 52.037 0.139 0.000 0.803 116 A CB 1.428 20.509 19.000 0.135 0.000 1.208 116 A HN 0.801 nan 8.150 nan 0.000 0.477 117 G N 0.538 109.214 108.800 -0.206 0.000 2.614 117 G HA2 0.541 4.498 3.960 -0.005 0.000 0.239 117 G HA3 0.541 4.498 3.960 -0.005 0.000 0.239 117 G C 0.424 174.984 174.900 -0.567 0.000 1.240 117 G CA 0.309 44.978 45.100 -0.718 0.000 0.842 117 G HN 1.499 nan 8.290 nan 0.000 0.584 118 A N 1.448 123.875 122.820 -0.655 0.000 2.388 118 A HA 0.667 4.985 4.320 -0.005 0.000 0.257 118 A C 0.296 177.728 177.584 -0.252 0.000 1.095 118 A CA -0.284 51.472 52.037 -0.469 0.000 0.791 118 A CB 0.087 18.804 19.000 -0.471 0.000 1.029 118 A HN 1.160 nan 8.150 nan 0.000 0.489 119 H N 0.037 118.992 119.070 -0.192 0.000 2.960 119 H HA 0.793 5.346 4.556 -0.005 0.000 0.323 119 H C -0.892 174.238 175.328 -0.329 0.000 1.326 119 H CA -1.180 54.778 56.048 -0.151 0.000 1.124 119 H CB 1.274 30.835 29.762 -0.336 0.000 1.853 119 H HN 0.807 nan 8.280 nan 0.000 0.536 120 R N 0.598 120.975 120.500 -0.204 0.000 2.771 120 R HA 0.540 4.877 4.340 -0.005 0.000 0.274 120 R C -1.796 174.252 176.300 -0.421 0.000 0.987 120 R CA -0.892 54.937 56.100 -0.451 0.000 0.908 120 R CB 2.273 32.158 30.300 -0.692 0.000 1.213 120 R HN 0.878 nan 8.270 nan 0.000 0.468 121 H N -0.330 118.719 119.070 -0.035 0.000 2.980 121 H HA 0.577 5.131 4.556 -0.004 0.000 0.367 121 H C 0.019 175.377 175.328 0.051 0.000 1.206 121 H CA -0.553 55.517 56.048 0.036 0.000 1.126 121 H CB 1.594 31.439 29.762 0.137 0.000 1.838 121 H HN 0.689 nan 8.280 nan 0.000 0.552 122 A N 1.150 124.129 122.820 0.264 0.000 2.015 122 A HA 0.284 4.601 4.320 -0.005 0.000 0.219 122 A C 1.425 179.114 177.584 0.176 0.000 1.163 122 A CA 0.784 52.934 52.037 0.188 0.000 0.646 122 A CB -0.993 18.146 19.000 0.231 0.000 0.806 122 A HN 0.987 nan 8.150 nan 0.000 0.448 123 A N 0.538 123.479 122.820 0.201 0.000 2.524 123 A HA 0.465 4.783 4.320 -0.005 0.000 0.250 123 A C 0.573 178.293 177.584 0.228 0.000 1.078 123 A CA 0.074 52.185 52.037 0.124 0.000 0.761 123 A CB -0.078 18.874 19.000 -0.080 0.000 1.012 123 A HN 0.333 nan 8.150 nan 0.000 0.500 124 S N 0.433 116.204 115.700 0.119 0.000 2.632 124 S HA 0.717 5.185 4.470 -0.005 0.000 0.271 124 S C 0.256 174.899 174.600 0.071 0.000 1.260 124 S CA 0.198 58.448 58.200 0.083 0.000 1.010 124 S CB 1.400 64.626 63.200 0.044 0.000 0.965 124 S HN 1.500 nan 8.310 nan 0.000 0.534 125 A N 1.240 124.081 122.820 0.034 0.000 2.572 125 A HA 0.781 5.098 4.320 -0.005 0.000 0.295 125 A C -1.579 175.989 177.584 -0.027 0.000 1.072 125 A CA -0.836 51.208 52.037 0.011 0.000 0.691 125 A CB 0.960 20.005 19.000 0.075 0.000 1.291 125 A HN 0.796 nan 8.150 nan 0.000 0.404 126 L N -1.278 119.898 121.223 -0.079 0.000 2.393 126 L HA 0.954 5.292 4.340 -0.005 0.000 0.260 126 L C -0.455 176.394 176.870 -0.034 0.000 1.002 126 L CA -0.698 54.126 54.840 -0.028 0.000 0.818 126 L CB 2.000 44.036 42.059 -0.037 0.000 1.369 126 L HN 0.767 nan 8.230 nan 0.000 0.412 127 R N 2.096 122.625 120.500 0.049 0.000 2.435 127 R HA 0.529 4.867 4.340 -0.005 0.000 0.308 127 R C -2.050 174.312 176.300 0.103 0.000 0.975 127 R CA -0.456 55.652 56.100 0.013 0.000 0.867 127 R CB 0.998 31.168 30.300 -0.217 0.000 1.171 127 R HN 0.763 nan 8.270 nan 0.000 0.470 128 F N 7.277 127.220 119.950 -0.012 0.000 2.332 128 F HA 0.412 4.936 4.527 -0.005 0.000 0.368 128 F C -0.350 175.439 175.800 -0.018 0.000 1.110 128 F CA -1.058 56.899 58.000 -0.072 0.000 1.087 128 F CB 0.612 39.496 39.000 -0.192 0.000 1.235 128 F HN 0.348 nan 8.300 nan 0.000 0.470 129 I N 8.182 128.470 120.570 -0.471 0.000 2.556 129 I HA -0.014 4.154 4.170 -0.005 0.000 0.284 129 I C 0.937 176.666 176.117 -0.646 0.000 1.114 129 I CA 0.264 61.350 61.300 -0.355 0.000 1.418 129 I CB 0.958 38.791 38.000 -0.278 0.000 1.394 129 I HN 0.799 nan 8.210 nan 0.000 0.552 130 M N 3.066 122.399 119.600 -0.446 0.000 2.338 130 M HA 0.430 4.907 4.480 -0.005 0.000 0.276 130 M C 0.223 176.088 176.300 -0.724 0.000 1.057 130 M CA 0.318 55.167 55.300 -0.753 0.000 1.079 130 M CB 1.188 33.253 32.600 -0.892 0.000 1.547 130 M HN 0.571 nan 8.290 nan 0.000 0.549 131 E N 0.458 120.469 120.200 -0.315 0.000 2.372 131 E HA 0.541 4.888 4.350 -0.005 0.000 0.279 131 E C -0.755 175.830 176.600 -0.026 0.000 0.946 131 E CA 0.038 56.360 56.400 -0.130 0.000 0.769 131 E CB 2.490 32.205 29.700 0.025 0.000 1.230 131 E HN 0.399 nan 8.360 nan 0.000 0.442 132 G N 1.190 109.988 108.800 -0.003 0.000 2.655 132 G HA2 -0.077 3.880 3.960 -0.005 0.000 0.680 132 G HA3 -0.077 3.880 3.960 -0.005 0.000 0.680 132 G C -0.957 173.950 174.900 0.012 0.000 1.302 132 G CA -0.267 44.848 45.100 0.025 0.000 0.872 132 G HN 0.539 nan 8.290 nan 0.000 0.540 133 S N -1.073 114.643 115.700 0.026 0.000 2.595 133 S HA 0.846 5.313 4.470 -0.005 0.000 0.281 133 S C 0.945 175.565 174.600 0.034 0.000 1.117 133 S CA 1.001 59.214 58.200 0.021 0.000 0.873 133 S CB 1.668 64.881 63.200 0.022 0.000 1.108 133 S HN 2.763 nan 8.310 nan 0.000 0.477 134 G N 0.441 109.261 108.800 0.035 0.000 2.176 134 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.232 134 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.232 134 G C 0.190 175.135 174.900 0.075 0.000 0.986 134 G CA -0.166 44.972 45.100 0.063 0.000 0.643 134 G HN 1.247 nan 8.290 nan 0.000 0.522 135 A N 0.150 122.974 122.820 0.008 0.000 2.477 135 A HA 0.670 4.987 4.320 -0.005 0.000 0.246 135 A C -0.032 177.537 177.584 -0.024 0.000 1.078 135 A CA 0.888 52.869 52.037 -0.093 0.000 0.770 135 A CB -0.001 18.898 19.000 -0.168 0.000 1.011 135 A HN 1.862 nan 8.150 nan 0.000 0.494 136 Y N -0.732 119.509 120.300 -0.099 0.000 2.615 136 Y HA 0.843 5.391 4.550 -0.005 0.000 0.341 136 Y C -0.517 175.361 175.900 -0.037 0.000 1.089 136 Y CA -1.170 56.892 58.100 -0.064 0.000 1.049 136 Y CB 1.112 39.550 38.460 -0.037 0.000 1.296 136 Y HN 0.454 nan 8.280 nan 0.000 0.470 137 T N 3.046 117.762 114.554 0.269 0.000 3.071 137 T HA 0.500 4.848 4.350 -0.005 0.000 0.311 137 T C -1.257 173.558 174.700 0.191 0.000 1.042 137 T CA -0.399 61.812 62.100 0.185 0.000 1.028 137 T CB 1.192 70.133 68.868 0.122 0.000 1.068 137 T HN 0.588 nan 8.240 nan 0.000 0.451 138 I N 2.892 123.558 120.570 0.160 0.000 2.312 138 I HA 0.413 4.580 4.170 -0.005 0.000 0.290 138 I C -0.363 175.823 176.117 0.114 0.000 1.008 138 I CA -0.532 60.839 61.300 0.118 0.000 1.226 138 I CB 1.312 39.362 38.000 0.083 0.000 1.371 138 I HN 0.322 nan 8.210 nan 0.000 0.468 139 V N 5.820 125.832 119.914 0.162 0.000 2.334 139 V HA 0.263 4.381 4.120 -0.005 0.000 0.281 139 V C -0.137 176.143 176.094 0.310 0.000 1.016 139 V CA -0.627 61.793 62.300 0.200 0.000 0.832 139 V CB 1.059 32.971 31.823 0.148 0.000 0.999 139 V HN 0.764 nan 8.190 nan 0.000 0.439 140 D N 4.674 125.255 120.400 0.302 0.000 2.701 140 D HA -0.206 4.431 4.640 -0.005 0.000 0.235 140 D C 1.363 177.800 176.300 0.229 0.000 1.155 140 D CA 1.891 56.093 54.000 0.338 0.000 0.649 140 D CB -0.999 40.024 40.800 0.371 0.000 1.050 140 D HN 1.327 nan 8.370 nan 0.000 0.425 141 G N -0.830 108.038 108.800 0.113 0.000 2.241 141 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.244 141 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.244 141 G C 0.088 174.914 174.900 -0.123 0.000 0.998 141 G CA 0.244 45.314 45.100 -0.050 0.000 0.621 141 G HN 0.601 nan 8.290 nan 0.000 0.519 142 H N 1.213 120.337 119.070 0.090 0.000 2.846 142 H HA 0.537 5.090 4.556 -0.004 0.000 0.278 142 H C 0.507 175.860 175.328 0.042 0.000 1.117 142 H CA 0.114 56.204 56.048 0.069 0.000 1.406 142 H CB 1.037 30.856 29.762 0.094 0.000 1.445 142 H HN 0.254 nan 8.280 nan 0.000 0.469 143 K N 3.123 123.575 120.400 0.087 0.000 2.174 143 K HA 0.441 4.758 4.320 -0.005 0.000 0.275 143 K C -1.033 175.597 176.600 0.049 0.000 1.015 143 K CA -0.544 55.770 56.287 0.046 0.000 0.933 143 K CB 0.828 33.299 32.500 -0.049 0.000 1.025 143 K HN 0.342 nan 8.250 nan 0.000 0.463 144 V N 3.809 123.759 119.914 0.061 0.000 2.623 144 V HA 0.203 4.320 4.120 -0.005 0.000 0.304 144 V C -0.764 175.361 176.094 0.052 0.000 1.054 144 V CA -0.820 61.500 62.300 0.033 0.000 0.882 144 V CB 1.827 33.654 31.823 0.008 0.000 1.002 144 V HN 0.831 nan 8.190 nan 0.000 0.424 145 E N 4.166 124.380 120.200 0.023 0.000 2.204 145 E HA 0.692 5.039 4.350 -0.005 0.000 0.276 145 E C -1.665 174.930 176.600 -0.007 0.000 0.974 145 E CA -0.560 55.861 56.400 0.034 0.000 0.815 145 E CB 1.706 31.422 29.700 0.027 0.000 1.119 145 E HN 0.522 nan 8.360 nan 0.000 0.393 146 L N 2.390 123.601 121.223 -0.021 0.000 2.386 146 L HA 0.586 4.924 4.340 -0.005 0.000 0.271 146 L C 0.397 177.232 176.870 -0.057 0.000 0.993 146 L CA -0.737 54.067 54.840 -0.060 0.000 0.819 146 L CB 2.123 44.118 42.059 -0.107 0.000 1.294 146 L HN 0.589 nan 8.230 nan 0.000 0.414 147 G N 0.590 109.356 108.800 -0.057 0.000 2.820 147 G HA2 0.700 4.657 3.960 -0.005 0.000 0.291 147 G HA3 0.700 4.657 3.960 -0.005 0.000 0.291 147 G C -0.710 174.112 174.900 -0.129 0.000 1.323 147 G CA -0.620 44.447 45.100 -0.056 0.000 1.055 147 G HN 0.760 nan 8.290 nan 0.000 0.520 148 A N -0.100 122.635 122.820 -0.142 0.000 2.546 148 A HA 0.367 4.684 4.320 -0.005 0.000 0.243 148 A C 1.047 178.403 177.584 -0.380 0.000 1.063 148 A CA 0.693 52.569 52.037 -0.269 0.000 0.757 148 A CB -0.295 18.581 19.000 -0.207 0.000 0.991 148 A HN 1.118 nan 8.150 nan 0.000 0.503 149 N N 0.007 118.316 118.700 -0.651 0.000 2.936 149 N HA -0.129 4.608 4.740 -0.005 0.000 0.236 149 N C -0.721 174.592 175.510 -0.328 0.000 0.930 149 N CA 1.709 54.308 53.050 -0.751 0.000 0.966 149 N CB -1.294 36.695 38.487 -0.830 0.000 1.090 149 N HN 0.801 nan 8.380 nan 0.000 0.592 150 D N 0.317 120.555 120.400 -0.270 0.000 2.304 150 D HA 0.489 5.126 4.640 -0.005 0.000 0.247 150 D C 0.492 176.712 176.300 -0.133 0.000 1.089 150 D CA -0.025 53.918 54.000 -0.094 0.000 0.910 150 D CB 0.422 41.173 40.800 -0.082 0.000 1.199 150 D HN 0.254 nan 8.370 nan 0.000 0.426 151 F N -0.605 119.264 119.950 -0.135 0.000 2.576 151 F HA 0.638 5.162 4.527 -0.005 0.000 0.313 151 F C -1.149 174.636 175.800 -0.025 0.000 1.078 151 F CA -1.269 56.667 58.000 -0.106 0.000 0.921 151 F CB 1.114 40.065 39.000 -0.081 0.000 1.232 151 F HN 0.114 nan 8.300 nan 0.000 0.459 152 V N 4.997 124.938 119.914 0.045 0.000 2.581 152 V HA 0.584 4.701 4.120 -0.005 0.000 0.303 152 V C -0.739 175.426 176.094 0.118 0.000 1.041 152 V CA -0.994 61.300 62.300 -0.011 0.000 0.907 152 V CB 1.950 33.756 31.823 -0.029 0.000 0.994 152 V HN 0.856 nan 8.190 nan 0.000 0.442 153 L N 5.375 126.652 121.223 0.089 0.000 2.312 153 L HA 0.559 4.896 4.340 -0.005 0.000 0.281 153 L C 0.181 177.055 176.870 0.005 0.000 1.070 153 L CA -0.280 54.620 54.840 0.101 0.000 0.805 153 L CB 1.749 43.892 42.059 0.140 0.000 1.174 153 L HN 0.817 nan 8.230 nan 0.000 0.434 154 T N 0.133 114.653 114.554 -0.056 0.000 3.241 154 T HA 0.441 4.788 4.350 -0.005 0.000 0.387 154 T C -2.583 171.999 174.700 -0.196 0.000 1.451 154 T CA -1.995 59.996 62.100 -0.181 0.000 1.363 154 T CB 0.739 69.340 68.868 -0.446 0.000 1.074 154 T HN 0.166 nan 8.240 nan 0.000 0.598 155 P HA 0.195 nan 4.420 nan 0.000 0.272 155 P C 0.282 177.406 177.300 -0.293 0.000 1.230 155 P CA -0.620 62.283 63.100 -0.328 0.000 0.788 155 P CB 0.455 31.709 31.700 -0.744 0.000 0.949 156 N N 1.737 120.345 118.700 -0.153 0.000 2.030 156 N HA -0.127 4.610 4.740 -0.005 0.000 0.292 156 N C 1.290 176.725 175.510 -0.125 0.000 1.315 156 N CA 2.132 55.145 53.050 -0.062 0.000 0.810 156 N CB -0.756 37.735 38.487 0.007 0.000 1.048 156 N HN 0.748 nan 8.380 nan 0.000 0.492 157 G N 1.764 110.490 108.800 -0.125 0.000 2.162 157 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.260 157 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.260 157 G C 0.201 174.911 174.900 -0.317 0.000 0.976 157 G CA 0.852 45.822 45.100 -0.218 0.000 0.655 157 G HN 1.085 nan 8.290 nan 0.000 0.533 158 T N -2.035 112.379 114.554 -0.234 0.000 2.882 158 T HA 0.482 4.830 4.350 -0.005 0.000 0.287 158 T C 0.307 174.940 174.700 -0.111 0.000 0.992 158 T CA -0.594 61.406 62.100 -0.166 0.000 1.076 158 T CB 1.077 69.900 68.868 -0.074 0.000 0.961 158 T HN 0.341 nan 8.240 nan 0.000 0.490 159 W N 4.515 125.817 121.300 0.003 0.000 2.469 159 W HA 0.228 4.884 4.660 -0.007 0.000 0.321 159 W C 1.143 177.629 176.519 -0.055 0.000 1.415 159 W CA -0.555 56.758 57.345 -0.055 0.000 1.308 159 W CB 0.188 29.666 29.460 0.031 0.000 1.368 159 W HN 0.730 nan 8.180 nan 0.000 0.546 160 H N 1.882 120.994 119.070 0.071 0.000 2.768 160 H HA 0.601 5.154 4.556 -0.004 0.000 0.371 160 H C -0.804 174.341 175.328 -0.305 0.000 1.151 160 H CA -1.186 54.790 56.048 -0.121 0.000 1.165 160 H CB 2.061 31.717 29.762 -0.178 0.000 1.722 160 H HN 0.568 nan 8.280 nan 0.000 0.543 161 E N 2.509 122.558 120.200 -0.252 0.000 2.383 161 E HA 0.362 4.710 4.350 -0.005 0.000 0.275 161 E C -1.369 175.007 176.600 -0.373 0.000 0.918 161 E CA -0.976 55.226 56.400 -0.330 0.000 0.764 161 E CB 2.646 32.259 29.700 -0.145 0.000 1.252 161 E HN 0.659 nan 8.360 nan 0.000 0.449 162 H N 0.007 119.042 119.070 -0.058 0.000 2.771 162 H HA 0.846 5.399 4.556 -0.004 0.000 0.367 162 H C -0.084 174.990 175.328 -0.424 0.000 1.172 162 H CA -0.435 55.464 56.048 -0.249 0.000 1.186 162 H CB 2.073 31.675 29.762 -0.267 0.000 1.790 162 H HN 0.879 nan 8.280 nan 0.000 0.556 163 G N 0.183 108.507 108.800 -0.794 0.000 2.441 163 G HA2 0.373 4.330 3.960 -0.005 0.000 0.294 163 G HA3 0.373 4.330 3.960 -0.005 0.000 0.294 163 G C -1.878 172.477 174.900 -0.909 0.000 1.393 163 G CA -0.639 43.917 45.100 -0.906 0.000 0.796 163 G HN 0.332 nan 8.290 nan 0.000 0.494 164 I N 1.082 121.454 120.570 -0.330 0.000 2.465 164 I HA 0.409 4.576 4.170 -0.005 0.000 0.291 164 I C 0.662 176.907 176.117 0.214 0.000 1.014 164 I CA -0.709 60.566 61.300 -0.043 0.000 1.093 164 I CB 1.256 39.277 38.000 0.034 0.000 1.267 164 I HN 0.429 nan 8.210 nan 0.000 0.431 165 L N 4.731 126.138 121.223 0.306 0.000 2.503 165 L HA 0.008 4.345 4.340 -0.005 0.000 0.287 165 L C 1.761 178.703 176.870 0.120 0.000 1.252 165 L CA -0.085 54.887 54.840 0.219 0.000 0.835 165 L CB 0.485 42.623 42.059 0.132 0.000 1.099 165 L HN 0.555 nan 8.230 nan 0.000 0.516 166 E N 0.697 120.942 120.200 0.076 0.000 2.204 166 E HA -0.144 4.203 4.350 -0.005 0.000 0.195 166 E C 1.861 178.484 176.600 0.039 0.000 0.990 166 E CA 1.573 58.002 56.400 0.049 0.000 0.821 166 E CB -0.050 29.664 29.700 0.023 0.000 0.750 166 E HN 0.777 nan 8.360 nan 0.000 0.477 167 S N -0.118 115.604 115.700 0.037 0.000 2.575 167 S HA 0.178 4.645 4.470 -0.005 0.000 0.215 167 S C 1.171 175.792 174.600 0.036 0.000 0.966 167 S CA 0.013 58.230 58.200 0.030 0.000 0.911 167 S CB 0.167 63.380 63.200 0.021 0.000 0.780 167 S HN 0.154 nan 8.310 nan 0.000 0.514 168 G N 1.814 110.644 108.800 0.049 0.000 2.651 168 G HA2 0.438 4.395 3.960 -0.005 0.000 0.260 168 G HA3 0.438 4.395 3.960 -0.005 0.000 0.260 168 G C 0.170 175.098 174.900 0.047 0.000 1.216 168 G CA 0.142 45.272 45.100 0.051 0.000 0.913 168 G HN 0.495 nan 8.290 nan 0.000 0.535 169 T N -2.418 112.164 114.554 0.047 0.000 2.893 169 T HA 0.478 4.825 4.350 -0.005 0.000 0.279 169 T C 0.115 174.849 174.700 0.057 0.000 0.991 169 T CA -0.682 61.445 62.100 0.046 0.000 0.950 169 T CB 1.462 70.354 68.868 0.040 0.000 1.223 169 T HN 0.516 nan 8.240 nan 0.000 0.585 170 E N -0.475 119.756 120.200 0.052 0.000 2.366 170 E HA 0.311 4.658 4.350 -0.005 0.000 0.266 170 E C -1.002 175.644 176.600 0.077 0.000 1.015 170 E CA -0.560 55.875 56.400 0.059 0.000 0.906 170 E CB 0.064 29.786 29.700 0.036 0.000 0.979 170 E HN 0.587 nan 8.360 nan 0.000 0.443 171 C N 5.323 124.697 119.300 0.125 0.000 2.456 171 C HA 0.588 5.046 4.460 -0.005 0.000 0.325 171 C C -0.188 174.893 174.990 0.152 0.000 1.217 171 C CA -0.700 58.427 59.018 0.181 0.000 1.687 171 C CB 0.179 28.082 27.740 0.271 0.000 2.270 171 C HN 0.653 nan 8.230 nan 0.000 0.499 172 I N 2.594 123.231 120.570 0.111 0.000 2.466 172 I HA 0.568 4.736 4.170 -0.005 0.000 0.289 172 I C -0.656 175.489 176.117 0.047 0.000 1.026 172 I CA -0.134 61.140 61.300 -0.044 0.000 1.078 172 I CB 1.054 39.104 38.000 0.084 0.000 1.249 172 I HN 0.892 nan 8.210 nan 0.000 0.429 173 W N 4.635 125.908 121.300 -0.045 0.000 3.032 173 W HA 0.675 5.333 4.660 -0.004 0.000 0.341 173 W C -1.450 175.059 176.519 -0.017 0.000 1.202 173 W CA -1.008 56.288 57.345 -0.081 0.000 1.132 173 W CB 0.714 30.104 29.460 -0.117 0.000 1.465 173 W HN 0.383 nan 8.180 nan 0.000 0.576 174 Q N 1.696 121.673 119.800 0.295 0.000 2.316 174 Q HA 0.270 4.607 4.340 -0.005 0.000 0.264 174 Q C -1.178 174.990 176.000 0.280 0.000 0.987 174 Q CA -0.553 55.376 55.803 0.211 0.000 0.852 174 Q CB 1.438 30.306 28.738 0.217 0.000 1.287 174 Q HN 0.437 nan 8.270 nan 0.000 0.448 175 D N 2.436 122.958 120.400 0.203 0.000 2.168 175 D HA 0.451 5.088 4.640 -0.005 0.000 0.246 175 D C -0.714 175.599 176.300 0.021 0.000 1.050 175 D CA -0.075 54.019 54.000 0.156 0.000 0.857 175 D CB 1.810 42.766 40.800 0.260 0.000 1.169 175 D HN 0.691 nan 8.370 nan 0.000 0.453 176 G N 1.500 110.195 108.800 -0.174 0.000 2.557 176 G HA2 0.573 4.530 3.960 -0.005 0.000 0.310 176 G HA3 0.573 4.530 3.960 -0.005 0.000 0.310 176 G C -0.911 173.902 174.900 -0.144 0.000 1.328 176 G CA -0.304 44.574 45.100 -0.370 0.000 0.945 176 G HN 0.245 nan 8.290 nan 0.000 0.494 177 L N 1.239 122.537 121.223 0.125 0.000 2.327 177 L HA 0.530 4.867 4.340 -0.005 0.000 0.258 177 L C -0.099 176.880 176.870 0.182 0.000 1.024 177 L CA -0.866 54.056 54.840 0.137 0.000 0.825 177 L CB 2.442 44.586 42.059 0.140 0.000 1.386 177 L HN 0.560 nan 8.230 nan 0.000 0.417 178 D N -0.186 120.289 120.400 0.124 0.000 2.643 178 D HA 0.147 4.785 4.640 -0.005 0.000 0.244 178 D C 1.257 177.619 176.300 0.103 0.000 1.257 178 D CA -0.083 54.004 54.000 0.145 0.000 0.831 178 D CB -0.061 40.811 40.800 0.120 0.000 1.043 178 D HN 0.466 nan 8.370 nan 0.000 0.488 179 I N 0.589 121.191 120.570 0.054 0.000 2.113 179 I HA -0.241 3.926 4.170 -0.005 0.000 0.242 179 I C -0.575 175.568 176.117 0.044 0.000 1.064 179 I CA 1.483 62.764 61.300 -0.033 0.000 1.320 179 I CB -1.432 36.446 38.000 -0.204 0.000 1.028 179 I HN 0.089 nan 8.210 nan 0.000 0.406 180 P HA -0.177 nan 4.420 nan 0.000 0.216 180 P C 1.843 179.302 177.300 0.265 0.000 1.150 180 P CA 1.189 64.478 63.100 0.315 0.000 0.837 180 P CB 0.001 31.994 31.700 0.489 0.000 0.786 181 L N -0.787 120.551 121.223 0.191 0.000 2.056 181 L HA -0.105 4.232 4.340 -0.005 0.000 0.207 181 L C 1.974 178.766 176.870 -0.129 0.000 1.078 181 L CA 2.196 56.985 54.840 -0.085 0.000 0.749 181 L CB -1.629 40.447 42.059 0.028 0.000 0.901 181 L HN -0.077 nan 8.230 nan 0.000 0.433 182 T N -0.014 114.519 114.554 -0.036 0.000 2.788 182 T HA -0.115 4.233 4.350 -0.005 0.000 0.268 182 T C 1.697 176.352 174.700 -0.075 0.000 1.044 182 T CA 1.507 63.584 62.100 -0.040 0.000 1.139 182 T CB -0.333 68.531 68.868 -0.006 0.000 0.867 182 T HN 0.358 nan 8.240 nan 0.000 0.454 183 N N 0.906 119.563 118.700 -0.072 0.000 2.173 183 N HA -0.057 4.680 4.740 -0.005 0.000 0.184 183 N C 2.341 177.783 175.510 -0.114 0.000 1.025 183 N CA 1.309 54.310 53.050 -0.081 0.000 0.852 183 N CB -0.887 37.575 38.487 -0.041 0.000 0.998 183 N HN 0.602 nan 8.380 nan 0.000 0.427 184 C N 0.702 119.892 119.300 -0.182 0.000 2.435 184 C HA 0.137 4.594 4.460 -0.005 0.000 0.279 184 C C 2.280 177.113 174.990 -0.262 0.000 1.321 184 C CA 0.085 58.935 59.018 -0.280 0.000 1.752 184 C CB -1.376 25.939 27.740 -0.708 0.000 1.959 184 C HN 0.333 nan 8.230 nan 0.000 0.500 185 L N 0.521 121.595 121.223 -0.249 0.000 2.599 185 L HA 0.115 4.453 4.340 -0.005 0.000 0.230 185 L C 0.760 177.565 176.870 -0.108 0.000 1.141 185 L CA 0.720 55.458 54.840 -0.169 0.000 0.877 185 L CB -0.739 41.232 42.059 -0.147 0.000 1.009 185 L HN 0.464 nan 8.230 nan 0.000 0.447 186 E N -0.385 119.748 120.200 -0.112 0.000 2.252 186 E HA -0.256 4.091 4.350 -0.005 0.000 0.199 186 E C 0.401 176.946 176.600 -0.091 0.000 1.352 186 E CA 0.311 56.649 56.400 -0.104 0.000 0.682 186 E CB -0.962 28.686 29.700 -0.086 0.000 1.142 186 E HN 0.523 nan 8.360 nan 0.000 0.367 187 A N 1.311 124.078 122.820 -0.089 0.000 2.701 187 A HA 0.066 4.383 4.320 -0.005 0.000 0.241 187 A C 0.177 177.754 177.584 -0.012 0.000 1.231 187 A CA -0.260 51.771 52.037 -0.009 0.000 1.003 187 A CB 0.305 19.327 19.000 0.036 0.000 1.281 187 A HN 0.408 nan 8.150 nan 0.000 0.600 188 N N 0.504 119.113 118.700 -0.152 0.000 2.483 188 N HA 0.388 5.125 4.740 -0.005 0.000 0.264 188 N C -1.119 174.192 175.510 -0.332 0.000 1.197 188 N CA 0.632 53.602 53.050 -0.132 0.000 0.927 188 N CB 0.571 38.977 38.487 -0.135 0.000 1.065 188 N HN 0.066 nan 8.380 nan 0.000 0.461 189 F N 0.756 120.731 119.950 0.041 0.000 2.601 189 F HA 0.452 4.977 4.527 -0.003 0.000 0.309 189 F C -0.908 174.972 175.800 0.134 0.000 1.089 189 F CA -0.920 57.113 58.000 0.055 0.000 0.940 189 F CB 1.863 40.868 39.000 0.008 0.000 1.273 189 F HN 0.473 nan 8.300 nan 0.000 0.450 190 Y N 1.891 122.296 120.300 0.174 0.000 2.479 190 Y HA 0.566 5.114 4.550 -0.004 0.000 0.338 190 Y C -1.588 174.361 175.900 0.081 0.000 1.055 190 Y CA -0.708 57.442 58.100 0.084 0.000 1.023 190 Y CB 1.847 40.312 38.460 0.009 0.000 1.287 190 Y HN 0.682 nan 8.280 nan 0.000 0.447 191 E N 4.183 124.150 120.200 -0.389 0.000 2.354 191 E HA 0.551 4.898 4.350 -0.005 0.000 0.283 191 E C -1.584 174.880 176.600 -0.226 0.000 0.938 191 E CA -1.313 54.986 56.400 -0.167 0.000 0.777 191 E CB 1.984 31.692 29.700 0.014 0.000 1.222 191 E HN 0.544 nan 8.360 nan 0.000 0.423 192 V N -0.259 119.636 119.914 -0.031 0.000 2.881 192 V HA 0.226 4.343 4.120 -0.005 0.000 0.303 192 V C 0.529 176.668 176.094 0.075 0.000 1.070 192 V CA -0.568 61.768 62.300 0.060 0.000 1.074 192 V CB 0.914 32.797 31.823 0.100 0.000 1.012 192 V HN 0.851 nan 8.190 nan 0.000 0.482 193 H N 5.974 124.954 119.070 -0.149 0.000 3.004 193 H HA 0.141 4.695 4.556 -0.005 0.000 0.316 193 H C -1.484 173.648 175.328 -0.326 0.000 1.014 193 H CA -0.942 54.788 56.048 -0.529 0.000 1.454 193 H CB 1.758 31.105 29.762 -0.692 0.000 1.472 193 H HN 0.596 nan 8.280 nan 0.000 0.571 194 P HA -0.169 nan 4.420 nan 0.000 0.218 194 P C 0.211 177.436 177.300 -0.125 0.000 1.146 194 P CA 1.333 64.270 63.100 -0.271 0.000 0.820 194 P CB 0.273 31.779 31.700 -0.324 0.000 0.778 195 N N -1.294 117.400 118.700 -0.010 0.000 2.642 195 N HA 0.047 4.784 4.740 -0.005 0.000 0.308 195 N C -0.287 175.275 175.510 0.085 0.000 1.914 195 N CA -0.335 52.755 53.050 0.066 0.000 0.893 195 N CB 0.337 38.847 38.487 0.039 0.000 1.322 195 N HN -0.150 nan 8.380 nan 0.000 0.490 196 D N -0.294 120.111 120.400 0.007 0.000 4.082 196 D HA -0.260 4.377 4.640 -0.005 0.000 0.219 196 D C -0.658 175.319 176.300 -0.539 0.000 1.343 196 D CA 2.086 55.976 54.000 -0.183 0.000 2.348 196 D CB -0.855 39.940 40.800 -0.008 0.000 1.236 196 D HN 0.477 nan 8.370 nan 0.000 0.406 197 Y N 0.660 120.788 120.300 -0.286 0.000 2.499 197 Y HA 0.427 4.974 4.550 -0.005 0.000 0.347 197 Y C 0.532 176.065 175.900 -0.611 0.000 0.987 197 Y CA -0.807 57.059 58.100 -0.390 0.000 1.044 197 Y CB 1.378 39.718 38.460 -0.200 0.000 1.245 197 Y HN -0.185 nan 8.280 nan 0.000 0.461 198 Q N 1.158 120.680 119.800 -0.462 0.000 2.352 198 Q HA 0.319 4.656 4.340 -0.005 0.000 0.260 198 Q C -0.755 175.135 176.000 -0.183 0.000 0.976 198 Q CA -0.025 55.519 55.803 -0.433 0.000 0.881 198 Q CB 0.717 29.291 28.738 -0.274 0.000 1.235 198 Q HN 0.567 nan 8.270 nan 0.000 0.419 199 T N 1.837 116.309 114.554 -0.137 0.000 2.758 199 T HA 0.436 4.783 4.350 -0.005 0.000 0.285 199 T C -0.442 174.218 174.700 -0.068 0.000 0.981 199 T CA -0.506 61.545 62.100 -0.082 0.000 0.965 199 T CB 1.284 70.117 68.868 -0.058 0.000 0.927 199 T HN 0.511 nan 8.240 nan 0.000 0.448 200 T N 1.469 115.981 114.554 -0.070 0.000 3.041 200 T HA 0.407 4.754 4.350 -0.005 0.000 0.321 200 T C -0.806 173.852 174.700 -0.070 0.000 1.184 200 T CA -0.806 61.252 62.100 -0.070 0.000 1.050 200 T CB 1.211 70.030 68.868 -0.083 0.000 1.159 200 T HN 0.617 nan 8.240 nan 0.000 0.469 201 D N 3.308 123.671 120.400 -0.062 0.000 2.440 201 D HA 0.248 4.885 4.640 -0.005 0.000 0.216 201 D C 0.492 176.759 176.300 -0.054 0.000 1.150 201 D CA -0.285 53.681 54.000 -0.056 0.000 0.832 201 D CB -0.255 40.519 40.800 -0.044 0.000 0.992 201 D HN 0.548 nan 8.370 nan 0.000 0.502 202 I N 1.641 122.170 120.570 -0.068 0.000 2.618 202 I HA 0.121 4.289 4.170 -0.005 0.000 0.284 202 I C -1.711 174.379 176.117 -0.045 0.000 1.146 202 I CA -1.655 59.607 61.300 -0.063 0.000 1.425 202 I CB 0.178 38.105 38.000 -0.121 0.000 1.383 202 I HN -0.178 nan 8.210 nan 0.000 0.562 203 P HA -0.021 nan 4.420 nan 0.000 0.266 203 P C -0.440 176.848 177.300 -0.019 0.000 1.193 203 P CA -0.446 62.639 63.100 -0.025 0.000 0.770 203 P CB 0.383 32.072 31.700 -0.017 0.000 0.836 204 L N 3.218 124.422 121.223 -0.031 0.000 2.525 204 L HA 0.047 4.384 4.340 -0.005 0.000 0.278 204 L C 0.740 177.602 176.870 -0.014 0.000 1.218 204 L CA 0.582 55.403 54.840 -0.031 0.000 0.878 204 L CB -0.683 41.347 42.059 -0.047 0.000 1.127 204 L HN 0.430 nan 8.230 nan 0.000 0.492 205 N N 1.896 120.593 118.700 -0.004 0.000 2.708 205 N HA -0.259 4.478 4.740 -0.005 0.000 0.251 205 N C 0.816 176.327 175.510 0.001 0.000 1.123 205 N CA 1.101 54.148 53.050 -0.006 0.000 0.739 205 N CB -1.130 37.344 38.487 -0.022 0.000 1.113 205 N HN 1.006 nan 8.380 nan 0.000 0.561 206 D N -0.551 119.870 120.400 0.034 0.000 2.133 206 D HA -0.171 4.466 4.640 -0.005 0.000 0.195 206 D C 1.531 177.859 176.300 0.047 0.000 0.997 206 D CA 1.805 55.835 54.000 0.050 0.000 0.840 206 D CB -0.312 40.552 40.800 0.106 0.000 0.947 206 D HN 0.299 nan 8.370 nan 0.000 0.452 207 S N 1.480 117.214 115.700 0.058 0.000 2.344 207 S HA -0.060 4.408 4.470 -0.005 0.000 0.217 207 S C -0.750 173.832 174.600 -0.031 0.000 1.033 207 S CA 1.825 60.031 58.200 0.010 0.000 1.017 207 S CB -0.944 62.186 63.200 -0.117 0.000 0.941 207 S HN 0.179 nan 8.310 nan 0.000 0.430 208 P HA -0.064 nan 4.420 nan 0.000 0.218 208 P C 1.413 178.663 177.300 -0.084 0.000 1.148 208 P CA 1.072 64.098 63.100 -0.123 0.000 0.822 208 P CB -0.237 31.384 31.700 -0.132 0.000 0.784 209 L N -1.162 120.022 121.223 -0.065 0.000 2.240 209 L HA -0.041 4.296 4.340 -0.005 0.000 0.211 209 L C 2.732 179.540 176.870 -0.102 0.000 1.106 209 L CA 1.699 56.498 54.840 -0.068 0.000 0.793 209 L CB -1.140 40.888 42.059 -0.052 0.000 0.927 209 L HN 0.091 nan 8.230 nan 0.000 0.446 210 T N -1.968 112.504 114.554 -0.137 0.000 3.039 210 T HA -0.035 4.312 4.350 -0.005 0.000 0.250 210 T C 1.182 175.614 174.700 -0.447 0.000 1.052 210 T CA 0.657 62.579 62.100 -0.297 0.000 1.125 210 T CB 0.070 68.713 68.868 -0.376 0.000 0.908 210 T HN 0.248 nan 8.240 nan 0.000 0.473 211 Y N -0.140 120.065 120.300 -0.160 0.000 2.481 211 Y HA 0.487 5.034 4.550 -0.005 0.000 0.247 211 Y C 2.151 177.953 175.900 -0.163 0.000 1.151 211 Y CA -0.379 57.612 58.100 -0.181 0.000 1.238 211 Y CB 0.486 38.781 38.460 -0.274 0.000 1.179 211 Y HN 0.283 nan 8.280 nan 0.000 0.524 212 G N -0.178 108.597 108.800 -0.041 0.000 3.042 212 G HA2 0.149 4.106 3.960 -0.005 0.000 0.212 212 G HA3 0.149 4.106 3.960 -0.005 0.000 0.212 212 G C 0.873 175.750 174.900 -0.037 0.000 1.166 212 G CA 0.230 45.292 45.100 -0.062 0.000 0.767 212 G HN 0.354 nan 8.290 nan 0.000 0.546 213 G N 1.138 109.915 108.800 -0.039 0.000 2.442 213 G HA2 0.461 4.418 3.960 -0.005 0.000 0.249 213 G HA3 0.461 4.418 3.960 -0.005 0.000 0.249 213 G C -2.142 172.750 174.900 -0.013 0.000 1.263 213 G CA -0.836 44.246 45.100 -0.030 0.000 0.846 213 G HN 0.036 nan 8.290 nan 0.000 0.555 214 P HA 0.208 nan 4.420 nan 0.000 0.264 214 P C 0.463 177.759 177.300 -0.006 0.000 1.229 214 P CA 0.857 63.955 63.100 -0.004 0.000 0.780 214 P CB 0.809 32.504 31.700 -0.008 0.000 0.808 215 A N 2.378 125.198 122.820 0.000 0.000 2.687 215 A HA -0.159 4.158 4.320 -0.005 0.000 0.299 215 A C -0.308 177.275 177.584 -0.003 0.000 1.497 215 A CA 0.599 52.636 52.037 0.000 0.000 0.751 215 A CB -2.291 16.707 19.000 -0.004 0.000 1.048 215 A HN 0.476 nan 8.150 nan 0.000 0.464 216 L N -0.874 120.347 121.223 -0.004 0.000 2.470 216 L HA 0.811 5.148 4.340 -0.005 0.000 0.268 216 L C -0.419 176.435 176.870 -0.025 0.000 0.964 216 L CA -0.142 54.687 54.840 -0.019 0.000 0.839 216 L CB 1.849 43.889 42.059 -0.031 0.000 1.276 216 L HN 0.394 nan 8.230 nan 0.000 0.403 217 L N 4.509 125.714 121.223 -0.031 0.000 2.393 217 L HA 0.661 4.998 4.340 -0.005 0.000 0.260 217 L C -2.047 174.772 176.870 -0.086 0.000 1.002 217 L CA -1.747 53.067 54.840 -0.045 0.000 0.818 217 L CB 2.328 44.410 42.059 0.040 0.000 1.369 217 L HN 0.462 nan 8.230 nan 0.000 0.412 218 P HA -0.009 nan 4.420 nan 0.000 0.266 218 P C -0.101 177.172 177.300 -0.045 0.000 1.195 218 P CA -0.116 62.906 63.100 -0.130 0.000 0.768 218 P CB 1.105 32.687 31.700 -0.196 0.000 0.838 219 Q N 2.458 122.237 119.800 -0.034 0.000 2.077 219 Q HA -0.081 4.256 4.340 -0.005 0.000 0.206 219 Q C 0.463 176.467 176.000 0.008 0.000 0.989 219 Q CA 1.460 57.257 55.803 -0.010 0.000 0.853 219 Q CB -0.327 28.403 28.738 -0.012 0.000 0.907 219 Q HN 0.516 nan 8.270 nan 0.000 0.418 220 L N 1.350 122.579 121.223 0.010 0.000 2.265 220 L HA 0.241 4.579 4.340 -0.005 0.000 0.289 220 L C -1.115 175.790 176.870 0.059 0.000 1.033 220 L CA -0.445 54.413 54.840 0.031 0.000 0.814 220 L CB 1.001 43.076 42.059 0.027 0.000 1.203 220 L HN 0.074 nan 8.230 nan 0.000 0.423 221 D N 4.284 124.739 120.400 0.092 0.000 2.493 221 D HA 0.138 4.776 4.640 -0.005 0.000 0.235 221 D C 0.659 177.070 176.300 0.185 0.000 1.117 221 D CA -0.229 53.872 54.000 0.168 0.000 0.930 221 D CB 0.962 41.875 40.800 0.188 0.000 1.010 221 D HN 0.400 nan 8.370 nan 0.000 0.514 222 K N 1.493 122.012 120.400 0.198 0.000 2.555 222 K HA -0.034 4.283 4.320 -0.005 0.000 0.193 222 K C 0.202 176.916 176.600 0.190 0.000 1.032 222 K CA 0.116 56.500 56.287 0.161 0.000 1.004 222 K CB 0.268 32.854 32.500 0.142 0.000 0.804 222 K HN 0.369 nan 8.250 nan 0.000 0.496 223 W N 1.874 123.205 121.300 0.052 0.000 2.342 223 W HA 0.064 4.722 4.660 -0.003 0.000 0.310 223 W C -0.454 176.026 176.519 -0.065 0.000 1.128 223 W CA -0.330 57.009 57.345 -0.011 0.000 1.322 223 W CB 0.666 30.100 29.460 -0.044 0.000 1.251 223 W HN -0.077 nan 8.180 nan 0.000 0.439 224 D N 4.951 125.172 120.400 -0.298 0.000 2.502 224 D HA 0.198 4.835 4.640 -0.005 0.000 0.301 224 D C -0.763 175.227 176.300 -0.516 0.000 1.202 224 D CA -0.076 53.761 54.000 -0.271 0.000 0.878 224 D CB 0.045 40.749 40.800 -0.161 0.000 1.062 224 D HN -0.003 nan 8.370 nan 0.000 0.499 225 K N 1.389 121.320 120.400 -0.780 0.000 2.375 225 K HA 0.395 4.713 4.320 -0.005 0.000 0.249 225 K C -1.937 174.334 176.600 -0.549 0.000 0.942 225 K CA -1.704 54.024 56.287 -0.932 0.000 0.806 225 K CB 1.926 33.335 32.500 -1.819 0.000 1.227 225 K HN -0.004 nan 8.250 nan 0.000 0.430 226 P HA -0.065 nan 4.420 nan 0.000 0.233 226 P C -0.058 177.253 177.300 0.019 0.000 1.167 226 P CA 0.916 63.944 63.100 -0.119 0.000 0.770 226 P CB 0.014 31.694 31.700 -0.033 0.000 0.837 227 Y N -1.370 119.021 120.300 0.152 0.000 2.496 227 Y HA 0.601 5.148 4.550 -0.005 0.000 0.325 227 Y C 0.955 177.039 175.900 0.307 0.000 1.271 227 Y CA -1.747 56.477 58.100 0.206 0.000 1.368 227 Y CB -0.495 38.072 38.460 0.177 0.000 1.415 227 Y HN -0.326 nan 8.280 nan 0.000 0.527 228 S N 2.353 118.290 115.700 0.395 0.000 2.533 228 S HA 0.127 4.594 4.470 -0.005 0.000 0.282 228 S C -1.432 172.998 174.600 -0.284 0.000 1.304 228 S CA -1.275 56.986 58.200 0.101 0.000 1.063 228 S CB 0.330 63.631 63.200 0.168 0.000 0.881 228 S HN 0.643 nan 8.310 nan 0.000 0.493 229 P HA 0.022 nan 4.420 nan 0.000 0.225 229 P C 0.278 176.875 177.300 -1.171 0.000 1.156 229 P CA 0.211 62.051 63.100 -2.100 0.000 0.787 229 P CB 0.000 30.105 31.700 -2.659 0.000 0.802 230 L N 0.703 121.512 121.223 -0.691 0.000 2.283 230 L HA 0.182 4.520 4.340 -0.005 0.000 0.287 230 L C 0.928 177.525 176.870 -0.456 0.000 1.073 230 L CA 0.057 54.596 54.840 -0.500 0.000 0.822 230 L CB -0.181 41.597 42.059 -0.468 0.000 1.186 230 L HN -0.207 nan 8.230 nan 0.000 0.436 231 L N 3.963 124.957 121.223 -0.382 0.000 2.590 231 L HA 0.299 4.636 4.340 -0.005 0.000 0.227 231 L C 0.638 177.346 176.870 -0.270 0.000 1.099 231 L CA 0.007 54.716 54.840 -0.218 0.000 0.872 231 L CB -0.115 41.870 42.059 -0.122 0.000 1.088 231 L HN 0.546 nan 8.230 nan 0.000 0.479 232 K N 0.330 120.462 120.400 -0.447 0.000 2.376 232 K HA 0.346 4.663 4.320 -0.005 0.000 0.257 232 K C -1.766 174.444 176.600 -0.650 0.000 0.939 232 K CA -0.546 55.486 56.287 -0.425 0.000 0.809 232 K CB 1.401 33.753 32.500 -0.246 0.000 1.121 232 K HN -0.182 nan 8.250 nan 0.000 0.425 233 Y N 1.377 121.311 120.300 -0.609 0.000 2.334 233 Y HA 0.242 4.790 4.550 -0.005 0.000 0.336 233 Y C 0.100 175.864 175.900 -0.226 0.000 0.960 233 Y CA -0.651 57.166 58.100 -0.471 0.000 1.164 233 Y CB 2.059 40.008 38.460 -0.852 0.000 1.155 233 Y HN 0.410 nan 8.280 nan 0.000 0.478 234 S N 3.538 119.282 115.700 0.072 0.000 2.562 234 S HA -0.020 4.447 4.470 -0.005 0.000 0.275 234 S C 0.673 175.438 174.600 0.275 0.000 1.281 234 S CA -0.926 57.349 58.200 0.124 0.000 1.045 234 S CB 0.696 63.934 63.200 0.062 0.000 0.962 234 S HN 0.978 nan 8.310 nan 0.000 0.503 235 W N 3.376 124.744 121.300 0.114 0.000 2.379 235 W HA -0.182 4.475 4.660 -0.005 0.000 0.307 235 W C 0.905 177.537 176.519 0.188 0.000 1.200 235 W CA 1.520 58.967 57.345 0.171 0.000 1.297 235 W CB -0.174 29.342 29.460 0.094 0.000 1.140 235 W HN 0.814 nan 8.180 nan 0.000 0.507 236 E N 0.642 120.775 120.200 -0.110 0.000 2.031 236 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 236 E C -0.443 176.076 176.600 -0.135 0.000 0.994 236 E CA 1.956 58.216 56.400 -0.235 0.000 0.800 236 E CB -2.041 27.636 29.700 -0.038 0.000 0.752 236 E HN 0.231 nan 8.360 nan 0.000 0.447 237 P HA -0.061 nan 4.420 nan 0.000 0.219 237 P C 1.009 178.307 177.300 -0.003 0.000 1.150 237 P CA 1.409 64.505 63.100 -0.006 0.000 0.814 237 P CB 0.017 31.733 31.700 0.026 0.000 0.787 238 T N -1.503 113.072 114.554 0.035 0.000 2.777 238 T HA -0.194 4.153 4.350 -0.005 0.000 0.266 238 T C 1.618 176.285 174.700 -0.055 0.000 1.040 238 T CA 1.143 63.282 62.100 0.065 0.000 1.141 238 T CB -1.075 67.956 68.868 0.272 0.000 0.868 238 T HN 0.065 nan 8.240 nan 0.000 0.444 239 Y N 1.862 121.923 120.300 -0.399 0.000 2.145 239 Y HA -0.138 4.409 4.550 -0.005 0.000 0.286 239 Y C 2.470 178.235 175.900 -0.225 0.000 1.145 239 Y CA 1.576 59.386 58.100 -0.484 0.000 1.148 239 Y CB -0.279 37.613 38.460 -0.947 0.000 0.981 239 Y HN 0.123 nan 8.280 nan 0.000 0.507 240 E N -0.109 120.018 120.200 -0.122 0.000 2.118 240 E HA -0.206 4.141 4.350 -0.005 0.000 0.195 240 E C 2.225 178.758 176.600 -0.113 0.000 0.992 240 E CA 1.476 57.816 56.400 -0.100 0.000 0.804 240 E CB -0.407 29.273 29.700 -0.033 0.000 0.741 240 E HN 0.545 nan 8.360 nan 0.000 0.458 241 A N -0.187 122.580 122.820 -0.088 0.000 1.968 241 A HA -0.059 4.258 4.320 -0.005 0.000 0.217 241 A C 2.107 179.666 177.584 -0.042 0.000 1.169 241 A CA 0.740 52.742 52.037 -0.057 0.000 0.638 241 A CB -0.390 18.584 19.000 -0.043 0.000 0.812 241 A HN 0.241 nan 8.150 nan 0.000 0.446 242 L N -0.581 120.591 121.223 -0.085 0.000 2.093 242 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 242 L C 2.465 179.286 176.870 -0.082 0.000 1.085 242 L CA 0.753 55.573 54.840 -0.033 0.000 0.755 242 L CB -0.420 41.594 42.059 -0.075 0.000 0.904 242 L HN 0.373 nan 8.230 nan 0.000 0.435 243 L N -0.333 120.754 121.223 -0.228 0.000 2.046 243 L HA -0.233 4.104 4.340 -0.005 0.000 0.208 243 L C 2.341 179.171 176.870 -0.067 0.000 1.077 243 L CA 1.068 55.795 54.840 -0.188 0.000 0.747 243 L CB -0.619 41.292 42.059 -0.246 0.000 0.896 243 L HN 0.379 nan 8.230 nan 0.000 0.432 244 N N -0.733 117.946 118.700 -0.034 0.000 2.142 244 N HA -0.231 4.506 4.740 -0.005 0.000 0.186 244 N C 1.786 177.350 175.510 0.089 0.000 1.023 244 N CA 1.134 54.193 53.050 0.015 0.000 0.852 244 N CB -0.402 38.089 38.487 0.007 0.000 0.998 244 N HN 0.261 nan 8.380 nan 0.000 0.424 245 Y N 1.777 122.042 120.300 -0.057 0.000 2.274 245 Y HA -0.017 4.531 4.550 -0.004 0.000 0.290 245 Y C 2.160 178.040 175.900 -0.034 0.000 1.145 245 Y CA 0.691 58.768 58.100 -0.040 0.000 1.203 245 Y CB -0.687 37.749 38.460 -0.040 0.000 0.984 245 Y HN 0.053 nan 8.280 nan 0.000 0.533 246 A N -0.131 122.677 122.820 -0.021 0.000 2.067 246 A HA -0.145 4.172 4.320 -0.005 0.000 0.219 246 A C 2.142 179.686 177.584 -0.067 0.000 1.158 246 A CA 1.386 53.363 52.037 -0.101 0.000 0.661 246 A CB -0.452 18.502 19.000 -0.077 0.000 0.801 246 A HN 0.481 nan 8.150 nan 0.000 0.452 247 K N -0.935 119.451 120.400 -0.023 0.000 2.418 247 K HA 0.237 4.554 4.320 -0.005 0.000 0.195 247 K C 1.252 177.848 176.600 -0.006 0.000 1.035 247 K CA 0.710 56.990 56.287 -0.012 0.000 1.003 247 K CB 0.090 32.591 32.500 0.002 0.000 0.793 247 K HN 0.422 nan 8.250 nan 0.000 0.494 248 A N -0.012 122.806 122.820 -0.003 0.000 2.530 248 A HA 0.178 4.495 4.320 -0.005 0.000 0.214 248 A C 0.315 177.892 177.584 -0.010 0.000 1.352 248 A CA -0.206 51.839 52.037 0.014 0.000 1.035 248 A CB 0.907 19.942 19.000 0.059 0.000 1.296 248 A HN 0.062 nan 8.150 nan 0.000 0.563 249 S N -1.310 114.331 115.700 -0.098 0.000 2.579 249 S HA 0.486 4.953 4.470 -0.005 0.000 0.272 249 S C -0.899 173.555 174.600 -0.242 0.000 1.141 249 S CA -0.246 57.856 58.200 -0.164 0.000 0.843 249 S CB 1.689 64.771 63.200 -0.197 0.000 1.122 249 S HN 0.088 nan 8.310 nan 0.000 0.468 250 D N 1.151 121.444 120.400 -0.177 0.000 2.354 250 D HA 0.386 5.023 4.640 -0.005 0.000 0.209 250 D C 1.156 177.347 176.300 -0.182 0.000 1.015 250 D CA 1.333 55.238 54.000 -0.158 0.000 0.867 250 D CB 0.335 41.079 40.800 -0.094 0.000 0.933 250 D HN 0.935 nan 8.370 nan 0.000 0.520 251 G N 0.502 109.170 108.800 -0.220 0.000 2.553 251 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.242 251 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.242 251 G C 0.057 174.946 174.900 -0.018 0.000 1.277 251 G CA -0.128 44.892 45.100 -0.132 0.000 0.910 251 G HN 0.536 nan 8.290 nan 0.000 0.576 252 S N 0.501 116.224 115.700 0.038 0.000 2.617 252 S HA 0.690 5.158 4.470 -0.005 0.000 0.283 252 S C -1.094 173.451 174.600 -0.090 0.000 1.189 252 S CA -0.302 57.926 58.200 0.047 0.000 1.036 252 S CB 2.265 65.585 63.200 0.201 0.000 1.014 252 S HN 0.477 nan 8.310 nan 0.000 0.522 253 P HA 0.022 nan 4.420 nan 0.000 0.225 253 P C 0.020 176.973 177.300 -0.579 0.000 1.148 253 P CA 1.045 63.821 63.100 -0.541 0.000 0.779 253 P CB -0.168 31.007 31.700 -0.876 0.000 0.780 254 Y N -2.066 118.173 120.300 -0.102 0.000 2.442 254 Y HA 0.218 4.765 4.550 -0.005 0.000 0.250 254 Y C 1.549 177.410 175.900 -0.065 0.000 1.113 254 Y CA 0.213 58.170 58.100 -0.239 0.000 1.273 254 Y CB 0.008 38.091 38.460 -0.630 0.000 1.138 254 Y HN -0.069 nan 8.280 nan 0.000 0.522 255 D N -1.524 118.978 120.400 0.169 0.000 2.453 255 D HA 0.231 4.868 4.640 -0.005 0.000 0.256 255 D C 1.382 177.778 176.300 0.159 0.000 1.152 255 D CA 0.985 55.129 54.000 0.240 0.000 0.818 255 D CB 1.261 42.242 40.800 0.303 0.000 1.259 255 D HN 0.305 nan 8.370 nan 0.000 0.531 256 G N 1.928 110.780 108.800 0.087 0.000 2.527 256 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.268 256 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.268 256 G C -0.161 174.758 174.900 0.031 0.000 1.175 256 G CA -0.258 44.865 45.100 0.040 0.000 0.962 256 G HN 0.206 nan 8.290 nan 0.000 0.560 257 L N 0.743 121.971 121.223 0.007 0.000 2.404 257 L HA 0.513 4.850 4.340 -0.005 0.000 0.277 257 L C 0.405 177.385 176.870 0.183 0.000 1.184 257 L CA -0.216 54.620 54.840 -0.007 0.000 1.013 257 L CB 0.358 42.355 42.059 -0.103 0.000 1.318 257 L HN 0.498 nan 8.230 nan 0.000 0.435 258 I N 3.860 124.584 120.570 0.257 0.000 2.339 258 I HA 0.391 4.558 4.170 -0.005 0.000 0.290 258 I C -0.722 175.509 176.117 0.190 0.000 0.994 258 I CA -0.035 61.393 61.300 0.213 0.000 1.191 258 I CB 0.725 38.846 38.000 0.202 0.000 1.343 258 I HN 0.335 nan 8.210 nan 0.000 0.458 259 L N 7.778 129.043 121.223 0.070 0.000 2.329 259 L HA 0.606 4.944 4.340 -0.005 0.000 0.279 259 L C -0.245 176.540 176.870 -0.142 0.000 1.014 259 L CA -0.889 53.908 54.840 -0.071 0.000 0.814 259 L CB 1.652 43.626 42.059 -0.143 0.000 1.257 259 L HN 0.615 nan 8.230 nan 0.000 0.424 260 R N 1.625 122.047 120.500 -0.130 0.000 2.540 260 R HA 0.479 4.816 4.340 -0.005 0.000 0.287 260 R C -1.335 174.872 176.300 -0.156 0.000 0.980 260 R CA -0.685 55.346 56.100 -0.115 0.000 0.966 260 R CB 0.905 31.210 30.300 0.007 0.000 1.106 260 R HN 0.284 nan 8.270 nan 0.000 0.480 261 Y N 0.967 121.291 120.300 0.041 0.000 2.397 261 Y HA 0.193 4.741 4.550 -0.004 0.000 0.335 261 Y C 1.004 176.906 175.900 0.003 0.000 1.213 261 Y CA 0.429 58.526 58.100 -0.004 0.000 1.391 261 Y CB 1.355 39.725 38.460 -0.149 0.000 1.293 261 Y HN 0.804 nan 8.280 nan 0.000 0.557 262 T N -0.736 113.953 114.554 0.225 0.000 2.916 262 T HA 0.329 4.676 4.350 -0.005 0.000 0.292 262 T C -0.741 174.100 174.700 0.236 0.000 1.064 262 T CA -1.269 60.924 62.100 0.156 0.000 1.011 262 T CB 1.611 70.528 68.868 0.081 0.000 1.152 262 T HN 0.511 nan 8.240 nan 0.000 0.510 263 N N 2.471 121.263 118.700 0.153 0.000 2.406 263 N HA 0.266 5.003 4.740 -0.005 0.000 0.251 263 N C -1.569 173.983 175.510 0.070 0.000 1.069 263 N CA -2.409 50.717 53.050 0.126 0.000 0.947 263 N CB 1.257 39.812 38.487 0.114 0.000 1.111 263 N HN 0.405 nan 8.380 nan 0.000 0.497 264 P HA -0.077 nan 4.420 nan 0.000 0.234 264 P C 0.760 178.078 177.300 0.030 0.000 1.167 264 P CA 0.885 64.009 63.100 0.042 0.000 0.763 264 P CB 0.560 32.286 31.700 0.043 0.000 0.835 265 Q N -0.758 119.048 119.800 0.010 0.000 2.331 265 Q HA 0.002 4.340 4.340 -0.005 0.000 0.203 265 Q C 0.957 176.978 176.000 0.035 0.000 0.944 265 Q CA 1.316 57.137 55.803 0.030 0.000 0.892 265 Q CB 0.191 28.946 28.738 0.028 0.000 0.983 265 Q HN 0.265 nan 8.270 nan 0.000 0.482 266 T N -3.087 111.485 114.554 0.031 0.000 2.980 266 T HA 0.209 4.556 4.350 -0.005 0.000 0.252 266 T C 1.033 175.738 174.700 0.009 0.000 0.962 266 T CA 0.491 62.606 62.100 0.025 0.000 0.932 266 T CB 1.096 69.984 68.868 0.033 0.000 1.188 266 T HN 0.366 nan 8.240 nan 0.000 0.500 267 G N 1.342 110.146 108.800 0.007 0.000 2.225 267 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.254 267 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.254 267 G C 0.602 175.469 174.900 -0.056 0.000 0.988 267 G CA 0.076 45.166 45.100 -0.018 0.000 0.625 267 G HN 0.882 nan 8.290 nan 0.000 0.527 268 G N -0.734 108.041 108.800 -0.041 0.000 2.516 268 G HA2 0.519 4.477 3.960 -0.005 0.000 0.276 268 G HA3 0.519 4.477 3.960 -0.005 0.000 0.276 268 G C -0.046 174.805 174.900 -0.081 0.000 1.390 268 G CA -0.116 44.932 45.100 -0.085 0.000 1.050 268 G HN 0.567 nan 8.290 nan 0.000 0.519 269 H N 0.105 119.215 119.070 0.066 0.000 2.690 269 H HA 0.177 4.730 4.556 -0.005 0.000 0.365 269 H C -1.205 174.194 175.328 0.118 0.000 1.142 269 H CA -0.794 55.304 56.048 0.084 0.000 1.417 269 H CB 1.184 30.989 29.762 0.072 0.000 1.446 269 H HN 0.151 nan 8.280 nan 0.000 0.599 270 P HA -0.139 nan 4.420 nan 0.000 0.218 270 P C -0.223 177.231 177.300 0.257 0.000 1.148 270 P CA 1.629 64.883 63.100 0.256 0.000 0.822 270 P CB 0.483 32.315 31.700 0.219 0.000 0.784 271 M N -2.958 116.776 119.600 0.223 0.000 2.691 271 M HA 0.251 4.728 4.480 -0.005 0.000 0.293 271 M C 0.900 177.302 176.300 0.169 0.000 1.259 271 M CA -0.866 54.552 55.300 0.196 0.000 0.827 271 M CB 1.866 34.544 32.600 0.130 0.000 1.753 271 M HN -0.322 nan 8.290 nan 0.000 0.465 272 L N -0.177 121.136 121.223 0.150 0.000 2.156 272 L HA -0.090 4.247 4.340 -0.005 0.000 0.208 272 L C 2.152 179.072 176.870 0.083 0.000 1.095 272 L CA 1.632 56.544 54.840 0.119 0.000 0.770 272 L CB -0.563 41.563 42.059 0.112 0.000 0.914 272 L HN 0.920 nan 8.230 nan 0.000 0.439 273 T N -4.860 109.737 114.554 0.071 0.000 2.971 273 T HA 0.300 4.648 4.350 -0.005 0.000 0.252 273 T C 0.589 175.313 174.700 0.041 0.000 1.022 273 T CA -0.156 61.979 62.100 0.058 0.000 0.980 273 T CB 0.341 69.249 68.868 0.066 0.000 1.044 273 T HN -0.040 nan 8.240 nan 0.000 0.501 274 M N 1.425 121.043 119.600 0.030 0.000 2.395 274 M HA 0.658 5.135 4.480 -0.005 0.000 0.307 274 M C -0.135 176.143 176.300 -0.036 0.000 1.091 274 M CA -0.821 54.481 55.300 0.004 0.000 0.919 274 M CB 2.551 35.168 32.600 0.029 0.000 1.662 274 M HN 0.308 nan 8.290 nan 0.000 0.440 275 G N 1.208 109.932 108.800 -0.126 0.000 2.568 275 G HA2 0.936 4.894 3.960 -0.005 0.000 0.313 275 G HA3 0.936 4.894 3.960 -0.005 0.000 0.313 275 G C -1.852 172.981 174.900 -0.112 0.000 1.227 275 G CA -0.653 44.388 45.100 -0.097 0.000 0.979 275 G HN 0.841 nan 8.290 nan 0.000 0.486 276 A N -0.350 122.462 122.820 -0.015 0.000 2.539 276 A HA 0.904 5.221 4.320 -0.005 0.000 0.296 276 A C -0.434 177.203 177.584 0.087 0.000 1.073 276 A CA -0.524 51.455 52.037 -0.097 0.000 0.700 276 A CB 1.723 20.633 19.000 -0.150 0.000 1.296 276 A HN 1.136 nan 8.150 nan 0.000 0.405 277 S N -0.177 115.466 115.700 -0.096 0.000 2.595 277 S HA 0.800 5.267 4.470 -0.005 0.000 0.281 277 S C -0.932 173.680 174.600 0.019 0.000 1.117 277 S CA -0.473 57.683 58.200 -0.074 0.000 0.873 277 S CB 1.681 64.806 63.200 -0.125 0.000 1.108 277 S HN 0.946 nan 8.310 nan 0.000 0.477 278 M N 3.097 122.692 119.600 -0.009 0.000 2.267 278 M HA 0.409 4.886 4.480 -0.005 0.000 0.289 278 M C -1.667 174.703 176.300 0.117 0.000 1.043 278 M CA -0.239 55.161 55.300 0.166 0.000 0.928 278 M CB 1.643 34.425 32.600 0.304 0.000 1.613 278 M HN 0.726 nan 8.290 nan 0.000 0.450 279 Q N 4.410 124.304 119.800 0.157 0.000 2.394 279 Q HA 0.683 5.020 4.340 -0.005 0.000 0.273 279 Q C -1.559 174.543 176.000 0.170 0.000 1.089 279 Q CA -0.947 54.945 55.803 0.149 0.000 0.812 279 Q CB 2.790 31.608 28.738 0.134 0.000 1.353 279 Q HN 0.857 nan 8.270 nan 0.000 0.438 280 M N 3.414 123.102 119.600 0.146 0.000 2.243 280 M HA 0.433 4.910 4.480 -0.005 0.000 0.324 280 M C -1.980 174.389 176.300 0.115 0.000 1.031 280 M CA -0.816 54.569 55.300 0.141 0.000 0.949 280 M CB 1.284 33.937 32.600 0.089 0.000 1.615 280 M HN 0.732 nan 8.290 nan 0.000 0.430 281 L N 5.106 126.417 121.223 0.146 0.000 2.272 281 L HA 0.517 4.854 4.340 -0.005 0.000 0.289 281 L C 0.034 176.972 176.870 0.114 0.000 1.032 281 L CA -0.707 54.213 54.840 0.134 0.000 0.810 281 L CB 1.405 43.576 42.059 0.186 0.000 1.205 281 L HN 0.758 nan 8.230 nan 0.000 0.422 282 R N 3.309 123.852 120.500 0.071 0.000 2.738 282 R HA 0.191 4.528 4.340 -0.005 0.000 0.268 282 R C -2.256 174.081 176.300 0.062 0.000 1.062 282 R CA -1.399 54.734 56.100 0.055 0.000 1.158 282 R CB 0.071 30.384 30.300 0.022 0.000 1.046 282 R HN 0.300 nan 8.270 nan 0.000 0.493 283 P HA -0.087 nan 4.420 nan 0.000 0.260 283 P C 0.360 177.682 177.300 0.036 0.000 1.172 283 P CA 1.335 64.466 63.100 0.050 0.000 0.760 283 P CB 0.425 32.151 31.700 0.044 0.000 0.773 284 G N 1.923 110.741 108.800 0.029 0.000 2.189 284 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.267 284 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.267 284 G C 0.262 175.180 174.900 0.031 0.000 0.975 284 G CA 0.103 45.214 45.100 0.017 0.000 0.644 284 G HN 0.623 nan 8.290 nan 0.000 0.537 285 E N 0.399 120.627 120.200 0.046 0.000 2.392 285 E HA 0.387 4.734 4.350 -0.005 0.000 0.264 285 E C -0.146 176.525 176.600 0.118 0.000 1.024 285 E CA -0.456 55.986 56.400 0.069 0.000 0.903 285 E CB 0.189 29.927 29.700 0.064 0.000 0.963 285 E HN 0.508 nan 8.360 nan 0.000 0.432 286 H N 3.356 122.428 119.070 0.002 0.000 3.013 286 H HA 0.171 4.724 4.556 -0.005 0.000 0.326 286 H C -0.725 174.646 175.328 0.071 0.000 0.973 286 H CA -0.817 55.238 56.048 0.011 0.000 1.369 286 H CB 0.921 30.681 29.762 -0.003 0.000 1.598 286 H HN 0.680 nan 8.280 nan 0.000 0.518 287 T N 2.041 116.612 114.554 0.028 0.000 2.813 287 T HA 0.225 4.572 4.350 -0.005 0.000 0.297 287 T C 0.498 175.001 174.700 -0.328 0.000 1.036 287 T CA -0.726 61.313 62.100 -0.103 0.000 1.044 287 T CB 1.655 70.534 68.868 0.019 0.000 0.993 287 T HN 0.521 nan 8.240 nan 0.000 0.535 288 K N 0.095 120.261 120.400 -0.391 0.000 2.155 288 K HA 0.618 4.935 4.320 -0.005 0.000 0.237 288 K C -0.009 176.436 176.600 -0.258 0.000 1.040 288 K CA -0.797 55.163 56.287 -0.545 0.000 0.912 288 K CB 0.600 32.818 32.500 -0.469 0.000 1.137 288 K HN 0.829 nan 8.250 nan 0.000 0.498 289 A N 1.057 123.751 122.820 -0.211 0.000 2.324 289 A HA 0.460 4.777 4.320 -0.005 0.000 0.330 289 A C -0.872 176.776 177.584 0.106 0.000 1.165 289 A CA -0.488 51.498 52.037 -0.086 0.000 0.813 289 A CB 0.227 19.142 19.000 -0.141 0.000 1.197 289 A HN 0.964 nan 8.150 nan 0.000 0.484 290 H N -0.063 118.957 119.070 -0.083 0.000 2.943 290 H HA 0.879 5.432 4.556 -0.005 0.000 0.323 290 H C -0.703 174.414 175.328 -0.352 0.000 1.296 290 H CA -1.300 54.663 56.048 -0.141 0.000 1.155 290 H CB 1.440 30.907 29.762 -0.492 0.000 1.882 290 H HN 0.769 nan 8.280 nan 0.000 0.553 291 R N 0.273 120.409 120.500 -0.607 0.000 2.740 291 R HA 0.532 4.869 4.340 -0.005 0.000 0.273 291 R C -1.813 173.945 176.300 -0.904 0.000 0.998 291 R CA -0.959 54.575 56.100 -0.943 0.000 0.900 291 R CB 2.288 31.673 30.300 -1.526 0.000 1.223 291 R HN 0.939 nan 8.270 nan 0.000 0.466 292 H N -2.146 116.692 119.070 -0.386 0.000 2.960 292 H HA 0.325 4.878 4.556 -0.005 0.000 0.323 292 H C -0.091 175.240 175.328 0.005 0.000 1.326 292 H CA -0.592 55.265 56.048 -0.318 0.000 1.124 292 H CB 1.072 30.420 29.762 -0.691 0.000 1.853 292 H HN 0.669 nan 8.280 nan 0.000 0.536 293 T N -2.229 112.354 114.554 0.048 0.000 3.113 293 T HA 0.261 4.608 4.350 -0.005 0.000 0.256 293 T C 1.066 175.906 174.700 0.233 0.000 1.131 293 T CA 0.238 62.398 62.100 0.101 0.000 1.074 293 T CB -0.508 68.332 68.868 -0.047 0.000 0.944 293 T HN 0.796 nan 8.240 nan 0.000 0.516 294 G N 0.868 109.916 108.800 0.412 0.000 2.502 294 G HA2 0.512 4.469 3.960 -0.005 0.000 0.305 294 G HA3 0.512 4.469 3.960 -0.005 0.000 0.305 294 G C -0.625 174.555 174.900 0.466 0.000 1.190 294 G CA -0.870 44.560 45.100 0.550 0.000 0.933 294 G HN 0.231 nan 8.290 nan 0.000 0.503 295 N N -0.683 118.209 118.700 0.319 0.000 2.430 295 N HA 0.473 5.210 4.740 -0.005 0.000 0.292 295 N C -0.907 174.602 175.510 -0.002 0.000 1.051 295 N CA -0.216 52.923 53.050 0.148 0.000 0.917 295 N CB 2.348 40.886 38.487 0.085 0.000 1.164 295 N HN 0.160 nan 8.380 nan 0.000 0.484 296 V N 2.700 122.554 119.914 -0.101 0.000 2.638 296 V HA 0.513 4.630 4.120 -0.005 0.000 0.306 296 V C -0.065 175.732 176.094 -0.496 0.000 1.052 296 V CA -0.729 61.328 62.300 -0.406 0.000 0.885 296 V CB 1.919 33.516 31.823 -0.376 0.000 0.999 296 V HN 0.499 nan 8.190 nan 0.000 0.424 297 I N 4.533 124.577 120.570 -0.878 0.000 2.382 297 I HA 0.464 4.631 4.170 -0.005 0.000 0.286 297 I C -1.009 174.519 176.117 -0.982 0.000 1.002 297 I CA -0.437 60.372 61.300 -0.820 0.000 1.135 297 I CB 1.300 38.713 38.000 -0.979 0.000 1.288 297 I HN 0.515 nan 8.210 nan 0.000 0.448 298 Y N 4.886 124.713 120.300 -0.788 0.000 2.352 298 Y HA 0.385 4.932 4.550 -0.004 0.000 0.326 298 Y C 0.472 176.019 175.900 -0.588 0.000 1.166 298 Y CA -0.344 57.234 58.100 -0.870 0.000 1.182 298 Y CB 1.144 38.719 38.460 -1.476 0.000 1.216 298 Y HN 0.470 nan 8.280 nan 0.000 0.474 299 N N 1.127 119.665 118.700 -0.271 0.000 2.352 299 N HA 0.250 4.987 4.740 -0.005 0.000 0.291 299 N C -1.818 173.646 175.510 -0.077 0.000 1.040 299 N CA -0.414 52.568 53.050 -0.113 0.000 0.864 299 N CB 1.916 40.330 38.487 -0.121 0.000 1.440 299 N HN 0.391 nan 8.380 nan 0.000 0.483 300 V N 3.761 123.651 119.914 -0.039 0.000 2.352 300 V HA 0.176 4.293 4.120 -0.005 0.000 0.253 300 V C 1.677 177.725 176.094 -0.077 0.000 1.083 300 V CA -0.081 62.169 62.300 -0.082 0.000 0.993 300 V CB -0.136 31.668 31.823 -0.032 0.000 1.111 300 V HN 0.804 nan 8.190 nan 0.000 0.490 301 A N 4.509 127.324 122.820 -0.009 0.000 2.015 301 A HA 0.010 4.328 4.320 -0.005 0.000 0.219 301 A C 1.093 178.495 177.584 -0.304 0.000 1.163 301 A CA 1.167 53.145 52.037 -0.098 0.000 0.646 301 A CB 0.105 19.118 19.000 0.022 0.000 0.806 301 A HN 0.645 nan 8.150 nan 0.000 0.448 302 K N -2.371 117.987 120.400 -0.069 0.000 2.569 302 K HA 0.468 4.786 4.320 -0.005 0.000 0.259 302 K C -0.286 176.410 176.600 0.160 0.000 0.932 302 K CA 0.179 56.478 56.287 0.019 0.000 0.833 302 K CB 0.876 33.493 32.500 0.196 0.000 1.340 302 K HN 1.169 nan 8.250 nan 0.000 0.429 303 G N 1.994 110.889 108.800 0.158 0.000 2.500 303 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.209 303 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.209 303 G C -1.582 173.505 174.900 0.313 0.000 1.283 303 G CA -0.254 44.990 45.100 0.240 0.000 0.960 303 G HN 0.686 nan 8.290 nan 0.000 0.528 304 Q N -0.695 119.284 119.800 0.299 0.000 2.320 304 Q HA 0.613 4.950 4.340 -0.005 0.000 0.272 304 Q C -0.052 175.823 176.000 -0.209 0.000 1.023 304 Q CA 0.128 56.016 55.803 0.143 0.000 0.855 304 Q CB 1.617 30.398 28.738 0.071 0.000 1.367 304 Q HN 2.346 nan 8.270 nan 0.000 0.406 305 G N 1.236 109.514 108.800 -0.871 0.000 2.348 305 G HA2 0.392 4.349 3.960 -0.005 0.000 0.296 305 G HA3 0.392 4.349 3.960 -0.005 0.000 0.296 305 G C -2.302 171.618 174.900 -1.633 0.000 1.258 305 G CA -0.055 44.308 45.100 -1.228 0.000 0.868 305 G HN 0.712 nan 8.290 nan 0.000 0.488 306 Y N -1.236 118.290 120.300 -1.290 0.000 2.644 306 Y HA 0.885 5.432 4.550 -0.005 0.000 0.338 306 Y C -0.475 175.271 175.900 -0.258 0.000 1.119 306 Y CA -1.325 56.220 58.100 -0.925 0.000 1.060 306 Y CB 1.648 39.809 38.460 -0.499 0.000 1.294 306 Y HN 0.674 nan 8.280 nan 0.000 0.472 307 S N 2.075 117.869 115.700 0.157 0.000 2.546 307 S HA 0.665 5.133 4.470 -0.005 0.000 0.274 307 S C -1.611 173.028 174.600 0.066 0.000 1.121 307 S CA -0.744 57.555 58.200 0.165 0.000 0.887 307 S CB 1.573 64.878 63.200 0.174 0.000 1.094 307 S HN 0.559 nan 8.310 nan 0.000 0.474 308 I N 2.589 123.182 120.570 0.038 0.000 2.362 308 I HA 0.549 4.717 4.170 -0.005 0.000 0.289 308 I C -0.467 175.625 176.117 -0.041 0.000 0.994 308 I CA -0.792 60.485 61.300 -0.039 0.000 1.158 308 I CB 1.047 39.074 38.000 0.045 0.000 1.315 308 I HN 0.431 nan 8.210 nan 0.000 0.451 309 V N 5.681 125.521 119.914 -0.123 0.000 2.524 309 V HA 0.715 4.833 4.120 -0.005 0.000 0.297 309 V C 0.612 176.684 176.094 -0.036 0.000 1.035 309 V CA 0.162 62.467 62.300 0.009 0.000 0.867 309 V CB 1.336 33.233 31.823 0.123 0.000 1.004 309 V HN 1.070 nan 8.190 nan 0.000 0.426 310 G N 4.590 113.427 108.800 0.062 0.000 2.323 310 G HA2 0.063 4.021 3.960 -0.005 0.000 0.292 310 G HA3 0.063 4.021 3.960 -0.005 0.000 0.292 310 G C 1.505 176.402 174.900 -0.005 0.000 1.040 310 G CA 1.089 46.223 45.100 0.056 0.000 0.942 310 G HN 2.638 nan 8.290 nan 0.000 0.506 311 G N -0.881 107.907 108.800 -0.021 0.000 2.377 311 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.250 311 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.250 311 G C 0.673 175.491 174.900 -0.137 0.000 1.039 311 G CA 1.312 46.373 45.100 -0.064 0.000 0.625 311 G HN 1.773 nan 8.290 nan 0.000 0.526 312 K N 1.347 121.618 120.400 -0.216 0.000 2.276 312 K HA 0.560 4.877 4.320 -0.005 0.000 0.283 312 K C 0.471 176.741 176.600 -0.550 0.000 1.044 312 K CA -0.665 55.408 56.287 -0.357 0.000 0.944 312 K CB 0.525 32.784 32.500 -0.403 0.000 1.012 312 K HN 0.382 nan 8.250 nan 0.000 0.472 313 R N 4.208 124.447 120.500 -0.435 0.000 2.254 313 R HA 0.304 4.641 4.340 -0.005 0.000 0.318 313 R C -1.132 174.970 176.300 -0.330 0.000 1.031 313 R CA -0.445 55.436 56.100 -0.365 0.000 0.905 313 R CB 0.404 30.540 30.300 -0.274 0.000 1.050 313 R HN 0.433 nan 8.270 nan 0.000 0.456 314 F N 2.957 122.790 119.950 -0.195 0.000 2.366 314 F HA 0.251 4.775 4.527 -0.005 0.000 0.366 314 F C -0.532 175.043 175.800 -0.375 0.000 1.096 314 F CA -1.575 56.206 58.000 -0.364 0.000 1.060 314 F CB 1.589 40.304 39.000 -0.474 0.000 1.282 314 F HN 0.482 nan 8.300 nan 0.000 0.450 315 D N 4.535 124.836 120.400 -0.165 0.000 2.352 315 D HA 0.121 4.758 4.640 -0.005 0.000 0.245 315 D C -0.428 175.792 176.300 -0.133 0.000 1.224 315 D CA 0.222 54.096 54.000 -0.210 0.000 0.879 315 D CB 0.394 41.114 40.800 -0.133 0.000 1.057 315 D HN 0.382 nan 8.370 nan 0.000 0.491 316 W N 1.329 122.621 121.300 -0.014 0.000 2.578 316 W HA 0.711 5.368 4.660 -0.004 0.000 0.346 316 W C -0.599 176.022 176.519 0.170 0.000 1.075 316 W CA -1.058 56.365 57.345 0.130 0.000 1.233 316 W CB 0.439 30.006 29.460 0.177 0.000 1.358 316 W HN 0.061 nan 8.180 nan 0.000 0.574 317 S N 0.153 116.200 115.700 0.578 0.000 2.751 317 S HA 0.227 4.694 4.470 -0.005 0.000 0.310 317 S C -0.579 174.245 174.600 0.374 0.000 1.128 317 S CA -0.910 57.542 58.200 0.421 0.000 0.931 317 S CB 1.624 65.005 63.200 0.301 0.000 1.177 317 S HN 0.408 nan 8.310 nan 0.000 0.530 318 E N 0.723 121.047 120.200 0.207 0.000 2.558 318 E HA -0.002 4.345 4.350 -0.005 0.000 0.255 318 E C -0.427 176.100 176.600 -0.122 0.000 0.968 318 E CA 0.705 57.070 56.400 -0.058 0.000 0.939 318 E CB -0.184 29.412 29.700 -0.173 0.000 0.921 318 E HN 0.740 nan 8.360 nan 0.000 0.477 319 H N -0.063 118.947 119.070 -0.099 0.000 3.080 319 H HA -0.152 4.401 4.556 -0.005 0.000 0.254 319 H C -0.370 174.940 175.328 -0.030 0.000 1.179 319 H CA 0.511 56.369 56.048 -0.316 0.000 1.144 319 H CB -0.791 28.288 29.762 -1.138 0.000 1.261 319 H HN 0.454 nan 8.280 nan 0.000 0.333 320 D N 0.420 120.987 120.400 0.278 0.000 2.357 320 D HA 0.410 5.048 4.640 -0.005 0.000 0.242 320 D C 0.724 177.212 176.300 0.312 0.000 1.153 320 D CA 0.251 54.478 54.000 0.377 0.000 0.918 320 D CB 0.888 42.022 40.800 0.555 0.000 1.181 320 D HN 0.249 nan 8.370 nan 0.000 0.435 321 I N 1.177 121.956 120.570 0.348 0.000 2.498 321 I HA 0.400 4.568 4.170 -0.005 0.000 0.290 321 I C -0.786 175.657 176.117 0.543 0.000 1.032 321 I CA -0.934 60.561 61.300 0.325 0.000 1.073 321 I CB 1.244 39.383 38.000 0.232 0.000 1.251 321 I HN 0.218 nan 8.210 nan 0.000 0.426 322 F N 4.021 124.156 119.950 0.308 0.000 2.613 322 F HA 0.726 5.250 4.527 -0.004 0.000 0.310 322 F C -0.908 175.071 175.800 0.298 0.000 1.085 322 F CA -1.039 57.110 58.000 0.248 0.000 0.945 322 F CB 0.856 39.955 39.000 0.165 0.000 1.298 322 F HN 0.309 nan 8.300 nan 0.000 0.455 323 c N 2.108 120.958 118.600 0.416 0.000 2.370 323 c HA 0.820 5.387 4.570 -0.005 0.000 0.354 323 c C -0.269 174.043 174.090 0.370 0.000 1.218 323 c CA -0.350 56.161 56.329 0.303 0.000 2.154 323 c CB 1.098 43.763 42.510 0.259 0.000 2.391 323 c HN 0.681 nan 8.230 nan 0.000 0.540 324 V N 6.680 126.731 119.914 0.229 0.000 2.398 324 V HA 0.292 4.409 4.120 -0.005 0.000 0.282 324 V C -2.175 173.963 176.094 0.073 0.000 1.014 324 V CA -1.113 61.287 62.300 0.166 0.000 0.838 324 V CB 1.359 33.239 31.823 0.094 0.000 1.018 324 V HN 0.763 nan 8.190 nan 0.000 0.432 325 P HA 0.188 nan 4.420 nan 0.000 0.271 325 P C -0.034 177.299 177.300 0.055 0.000 1.233 325 P CA 0.041 63.176 63.100 0.059 0.000 0.789 325 P CB 0.590 32.322 31.700 0.054 0.000 0.951 326 A N 2.399 125.268 122.820 0.083 0.000 2.498 326 A HA 0.043 4.360 4.320 -0.005 0.000 0.239 326 A C 0.471 178.143 177.584 0.146 0.000 1.068 326 A CA -0.184 51.930 52.037 0.128 0.000 0.766 326 A CB -1.001 18.078 19.000 0.131 0.000 1.003 326 A HN 0.849 nan 8.150 nan 0.000 0.497 327 W N 1.278 122.469 121.300 -0.182 0.000 5.770 327 W HA -0.197 4.460 4.660 -0.005 0.000 0.389 327 W C -0.845 175.475 176.519 -0.331 0.000 1.469 327 W CA 1.157 58.326 57.345 -0.293 0.000 0.975 327 W CB -1.353 27.962 29.460 -0.241 0.000 2.622 327 W HN 0.765 nan 8.180 nan 0.000 1.500 328 T N 0.663 115.052 114.554 -0.276 0.000 2.809 328 T HA 0.260 4.608 4.350 -0.005 0.000 0.284 328 T C -0.329 174.285 174.700 -0.145 0.000 0.992 328 T CA -0.366 61.600 62.100 -0.223 0.000 0.957 328 T CB 0.479 69.331 68.868 -0.027 0.000 0.942 328 T HN 0.128 nan 8.240 nan 0.000 0.439 329 W N 5.357 126.598 121.300 -0.098 0.000 2.343 329 W HA 0.140 4.797 4.660 -0.004 0.000 0.337 329 W C 1.172 177.718 176.519 0.044 0.000 1.320 329 W CA -0.034 57.251 57.345 -0.100 0.000 1.290 329 W CB 0.191 29.573 29.460 -0.129 0.000 1.206 329 W HN 0.643 nan 8.180 nan 0.000 0.565 330 H N 1.308 120.496 119.070 0.196 0.000 3.029 330 H HA 0.473 5.027 4.556 -0.005 0.000 0.358 330 H C -0.942 174.377 175.328 -0.016 0.000 1.129 330 H CA -1.225 54.867 56.048 0.072 0.000 1.230 330 H CB 1.406 31.225 29.762 0.095 0.000 1.827 330 H HN 0.628 nan 8.280 nan 0.000 0.530 331 E N 2.520 122.636 120.200 -0.139 0.000 2.416 331 E HA 0.525 4.873 4.350 -0.005 0.000 0.273 331 E C -1.446 174.943 176.600 -0.353 0.000 0.935 331 E CA -0.957 55.316 56.400 -0.211 0.000 0.784 331 E CB 2.687 32.353 29.700 -0.057 0.000 1.301 331 E HN 0.738 nan 8.360 nan 0.000 0.454 332 H N -1.155 118.021 119.070 0.177 0.000 2.865 332 H HA 0.669 5.223 4.556 -0.005 0.000 0.372 332 H C -1.296 174.103 175.328 0.120 0.000 1.173 332 H CA -0.803 55.353 56.048 0.180 0.000 1.147 332 H CB 2.248 32.146 29.762 0.226 0.000 1.805 332 H HN 0.643 nan 8.280 nan 0.000 0.553 333 C N 2.593 121.923 119.300 0.050 0.000 2.811 333 C HA 0.391 4.848 4.460 -0.005 0.000 0.352 333 C C -1.187 173.643 174.990 -0.266 0.000 1.098 333 C CA -0.722 58.136 59.018 -0.267 0.000 1.295 333 C CB 0.408 27.517 27.740 -1.050 0.000 1.758 333 C HN 0.921 nan 8.230 nan 0.000 0.488 334 N N 2.329 120.976 118.700 -0.089 0.000 2.439 334 N HA 0.267 5.004 4.740 -0.005 0.000 0.249 334 N C 1.136 176.587 175.510 -0.099 0.000 1.003 334 N CA 0.412 53.436 53.050 -0.044 0.000 0.942 334 N CB 1.585 40.127 38.487 0.091 0.000 1.115 334 N HN 0.831 nan 8.380 nan 0.000 0.505 335 T N 0.094 114.560 114.554 -0.148 0.000 3.085 335 T HA 0.016 4.363 4.350 -0.005 0.000 0.263 335 T C 0.563 175.245 174.700 -0.031 0.000 1.127 335 T CA 0.462 62.513 62.100 -0.081 0.000 1.103 335 T CB -0.177 68.644 68.868 -0.077 0.000 0.921 335 T HN 0.502 nan 8.240 nan 0.000 0.510 336 Q N 1.097 120.892 119.800 -0.008 0.000 2.364 336 Q HA 0.172 4.509 4.340 -0.005 0.000 0.267 336 Q C 0.910 176.925 176.000 0.026 0.000 0.999 336 Q CA 0.039 55.857 55.803 0.024 0.000 0.886 336 Q CB 0.915 29.688 28.738 0.059 0.000 1.243 336 Q HN 0.521 nan 8.270 nan 0.000 0.415 337 E N 1.603 121.818 120.200 0.026 0.000 2.086 337 E HA -0.075 4.272 4.350 -0.005 0.000 0.190 337 E C 0.316 176.935 176.600 0.032 0.000 0.975 337 E CA 0.664 57.078 56.400 0.023 0.000 0.813 337 E CB 0.388 30.099 29.700 0.018 0.000 0.768 337 E HN 0.443 nan 8.360 nan 0.000 0.457 338 R N 0.944 121.469 120.500 0.042 0.000 2.647 338 R HA 0.376 4.713 4.340 -0.005 0.000 0.295 338 R C -1.139 175.201 176.300 0.067 0.000 1.267 338 R CA -0.171 55.959 56.100 0.048 0.000 1.386 338 R CB 0.296 30.621 30.300 0.041 0.000 1.309 338 R HN -0.126 nan 8.270 nan 0.000 0.692 339 D N 1.592 122.040 120.400 0.080 0.000 2.977 339 D HA 0.097 4.734 4.640 -0.005 0.000 0.220 339 D C -1.184 175.195 176.300 0.132 0.000 1.267 339 D CA -0.282 53.785 54.000 0.111 0.000 0.884 339 D CB 2.465 43.333 40.800 0.113 0.000 1.667 339 D HN 0.333 nan 8.370 nan 0.000 0.536 340 D N -0.001 120.499 120.400 0.166 0.000 2.362 340 D HA 0.493 5.130 4.640 -0.005 0.000 0.242 340 D C -0.528 175.918 176.300 0.243 0.000 1.132 340 D CA -0.575 53.537 54.000 0.187 0.000 0.907 340 D CB 1.058 41.966 40.800 0.181 0.000 1.195 340 D HN 0.250 nan 8.370 nan 0.000 0.429 341 A N 1.061 124.034 122.820 0.255 0.000 2.342 341 A HA 0.578 4.895 4.320 -0.005 0.000 0.323 341 A C -0.964 176.800 177.584 0.301 0.000 1.125 341 A CA -0.846 51.379 52.037 0.314 0.000 0.785 341 A CB 1.016 20.263 19.000 0.412 0.000 1.221 341 A HN 0.725 nan 8.150 nan 0.000 0.463 342 C N 2.632 122.121 119.300 0.316 0.000 2.340 342 C HA 0.601 5.058 4.460 -0.005 0.000 0.323 342 C C -0.227 174.885 174.990 0.203 0.000 1.260 342 C CA -0.474 58.741 59.018 0.328 0.000 1.464 342 C CB -0.124 27.964 27.740 0.581 0.000 2.156 342 C HN 0.748 nan 8.230 nan 0.000 0.476 343 L N 3.916 125.218 121.223 0.133 0.000 2.287 343 L HA 0.486 4.823 4.340 -0.005 0.000 0.287 343 L C -0.227 176.722 176.870 0.131 0.000 1.022 343 L CA -0.345 54.517 54.840 0.037 0.000 0.814 343 L CB 0.798 42.812 42.059 -0.075 0.000 1.217 343 L HN 0.554 nan 8.230 nan 0.000 0.420 344 F N 3.386 123.290 119.950 -0.077 0.000 2.384 344 F HA 0.564 5.088 4.527 -0.005 0.000 0.338 344 F C 0.280 175.881 175.800 -0.331 0.000 1.103 344 F CA -0.274 57.620 58.000 -0.176 0.000 1.157 344 F CB 1.308 40.037 39.000 -0.452 0.000 1.167 344 F HN 0.519 nan 8.300 nan 0.000 0.529 345 S N 5.826 120.742 115.700 -1.307 0.000 2.541 345 S HA 0.772 5.239 4.470 -0.005 0.000 0.271 345 S C -1.160 172.628 174.600 -1.353 0.000 1.133 345 S CA -0.805 56.590 58.200 -1.343 0.000 0.876 345 S CB 1.435 63.888 63.200 -1.245 0.000 1.105 345 S HN 0.819 nan 8.310 nan 0.000 0.470 346 F N 0.396 119.673 119.950 -1.121 0.000 2.611 346 F HA 0.958 5.483 4.527 -0.004 0.000 0.324 346 F C -0.632 174.789 175.800 -0.632 0.000 1.061 346 F CA -0.805 56.722 58.000 -0.789 0.000 0.954 346 F CB 1.200 39.842 39.000 -0.597 0.000 1.301 346 F HN 0.884 nan 8.300 nan 0.000 0.482 347 N N -1.578 116.905 118.700 -0.361 0.000 3.106 347 N HA 0.316 5.053 4.740 -0.005 0.000 0.253 347 N C -1.817 173.596 175.510 -0.161 0.000 1.506 347 N CA -0.693 52.082 53.050 -0.458 0.000 0.876 347 N CB 0.750 38.571 38.487 -1.111 0.000 1.452 347 N HN 0.609 nan 8.380 nan 0.000 0.542 348 D N -1.293 119.097 120.400 -0.018 0.000 2.738 348 D HA 0.219 4.857 4.640 -0.005 0.000 0.246 348 D C -0.042 176.415 176.300 0.262 0.000 1.270 348 D CA -0.459 53.619 54.000 0.130 0.000 0.833 348 D CB -0.437 40.483 40.800 0.199 0.000 1.040 348 D HN 0.291 nan 8.370 nan 0.000 0.487 349 F N 1.206 121.106 119.950 -0.083 0.000 2.134 349 F HA 0.064 4.588 4.527 -0.005 0.000 0.299 349 F C -0.506 175.180 175.800 -0.189 0.000 1.097 349 F CA -0.123 57.797 58.000 -0.133 0.000 1.264 349 F CB -1.889 36.944 39.000 -0.279 0.000 1.001 349 F HN 0.136 nan 8.300 nan 0.000 0.479 350 P HA -0.155 nan 4.420 nan 0.000 0.216 350 P C 2.231 179.550 177.300 0.031 0.000 1.150 350 P CA 1.476 64.506 63.100 -0.116 0.000 0.837 350 P CB -0.121 31.496 31.700 -0.138 0.000 0.786 351 V N -1.607 118.350 119.914 0.072 0.000 2.427 351 V HA -0.229 3.888 4.120 -0.005 0.000 0.248 351 V C 1.906 178.090 176.094 0.150 0.000 1.051 351 V CA 1.890 64.253 62.300 0.105 0.000 1.048 351 V CB -1.051 30.842 31.823 0.116 0.000 0.666 351 V HN -0.058 nan 8.190 nan 0.000 0.456 352 M N 0.088 119.810 119.600 0.204 0.000 2.077 352 M HA -0.120 4.357 4.480 -0.005 0.000 0.261 352 M C 2.162 178.572 176.300 0.184 0.000 1.070 352 M CA 2.135 57.601 55.300 0.275 0.000 1.125 352 M CB -1.524 31.291 32.600 0.359 0.000 1.339 352 M HN 0.489 nan 8.290 nan 0.000 0.409 353 E N 0.224 120.490 120.200 0.110 0.000 2.077 353 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 353 E C 2.088 178.698 176.600 0.016 0.000 0.989 353 E CA 1.136 57.564 56.400 0.047 0.000 0.800 353 E CB -0.095 29.596 29.700 -0.016 0.000 0.746 353 E HN 0.492 nan 8.360 nan 0.000 0.452 354 K N 0.393 120.801 120.400 0.014 0.000 2.148 354 K HA -0.040 4.277 4.320 -0.005 0.000 0.204 354 K C 1.725 178.274 176.600 -0.085 0.000 1.050 354 K CA 0.771 57.049 56.287 -0.014 0.000 0.942 354 K CB 0.095 32.602 32.500 0.010 0.000 0.724 354 K HN 0.121 nan 8.250 nan 0.000 0.446 355 L N -0.129 121.008 121.223 -0.142 0.000 2.611 355 L HA 0.192 4.529 4.340 -0.005 0.000 0.229 355 L C 0.777 177.233 176.870 -0.690 0.000 1.137 355 L CA 0.021 54.629 54.840 -0.386 0.000 0.901 355 L CB -0.014 41.821 42.059 -0.373 0.000 1.098 355 L HN 0.340 nan 8.230 nan 0.000 0.456 356 G N 0.091 108.692 108.800 -0.331 0.000 2.221 356 G HA2 -0.313 3.645 3.960 -0.005 0.000 0.265 356 G HA3 -0.313 3.645 3.960 -0.005 0.000 0.265 356 G C 0.215 175.030 174.900 -0.142 0.000 1.041 356 G CA 0.098 45.068 45.100 -0.215 0.000 0.807 356 G HN 0.306 nan 8.290 nan 0.000 0.502 357 F N -0.862 119.135 119.950 0.079 0.000 2.664 357 F HA 0.343 4.867 4.527 -0.005 0.000 0.303 357 F C 1.459 177.297 175.800 0.063 0.000 1.092 357 F CA -1.759 56.266 58.000 0.041 0.000 1.305 357 F CB 0.058 39.076 39.000 0.030 0.000 1.054 357 F HN 0.477 nan 8.300 nan 0.000 0.565 358 W N 2.869 124.223 121.300 0.090 0.000 2.446 358 W HA 0.519 5.176 4.660 -0.004 0.000 0.316 358 W C -0.913 175.621 176.519 0.025 0.000 1.376 358 W CA -0.238 57.115 57.345 0.013 0.000 1.300 358 W CB 0.564 29.991 29.460 -0.053 0.000 1.351 358 W HN -0.043 nan 8.180 nan 0.000 0.530 359 A N 5.441 127.807 122.820 -0.757 0.000 2.449 359 A HA 0.542 4.859 4.320 -0.005 0.000 0.302 359 A C -1.443 175.721 177.584 -0.699 0.000 1.048 359 A CA -0.675 51.019 52.037 -0.571 0.000 0.708 359 A CB 2.139 20.967 19.000 -0.287 0.000 1.274 359 A HN 0.705 nan 8.150 nan 0.000 0.410 360 E N 0.907 120.850 120.200 -0.428 0.000 2.340 360 E HA 0.555 4.903 4.350 -0.005 0.000 0.273 360 E C -1.505 175.004 176.600 -0.153 0.000 0.891 360 E CA -0.401 55.796 56.400 -0.340 0.000 0.757 360 E CB 1.911 31.440 29.700 -0.284 0.000 1.231 360 E HN 0.675 nan 8.360 nan 0.000 0.439 361 Q N 2.179 121.817 119.800 -0.269 0.000 2.284 361 Q HA 0.570 4.907 4.340 -0.005 0.000 0.269 361 Q C -1.719 174.226 176.000 -0.093 0.000 1.026 361 Q CA -0.587 55.119 55.803 -0.162 0.000 0.831 361 Q CB 1.974 30.597 28.738 -0.193 0.000 1.322 361 Q HN 0.635 nan 8.270 nan 0.000 0.419 362 A N 3.494 126.325 122.820 0.018 0.000 2.304 362 A HA 0.445 4.762 4.320 -0.005 0.000 0.271 362 A C -0.651 177.056 177.584 0.205 0.000 1.091 362 A CA -0.516 51.580 52.037 0.100 0.000 0.812 362 A CB 0.531 19.619 19.000 0.148 0.000 1.056 362 A HN 0.782 nan 8.150 nan 0.000 0.489 363 L N 1.413 122.659 121.223 0.037 0.000 2.290 363 L HA 0.227 4.565 4.340 -0.005 0.000 0.284 363 L C 0.598 177.345 176.870 -0.206 0.000 1.078 363 L CA -0.220 54.381 54.840 -0.399 0.000 0.815 363 L CB 0.900 42.514 42.059 -0.742 0.000 1.162 363 L HN 0.876 nan 8.230 nan 0.000 0.435 364 E N 1.903 121.996 120.200 -0.177 0.000 2.216 364 E HA 0.008 4.355 4.350 -0.005 0.000 0.192 364 E C -0.136 176.390 176.600 -0.124 0.000 0.973 364 E CA 0.220 56.561 56.400 -0.099 0.000 0.851 364 E CB 0.235 29.909 29.700 -0.042 0.000 0.804 364 E HN 0.709 nan 8.360 nan 0.000 0.477 365 D N 1.753 122.045 120.400 -0.181 0.000 2.419 365 D HA 0.029 4.666 4.640 -0.005 0.000 0.236 365 D C 0.579 176.797 176.300 -0.138 0.000 1.165 365 D CA 0.381 54.286 54.000 -0.158 0.000 0.882 365 D CB 0.310 40.992 40.800 -0.198 0.000 1.201 365 D HN -0.124 nan 8.370 nan 0.000 0.443 366 N N -0.226 118.422 118.700 -0.087 0.000 1.220 366 N HA -0.197 4.540 4.740 -0.005 0.000 0.114 366 N C 0.871 176.370 175.510 -0.018 0.000 0.835 366 N CA 1.583 54.608 53.050 -0.042 0.000 0.863 366 N CB -0.914 37.563 38.487 -0.018 0.000 0.992 366 N HN 0.550 nan 8.380 nan 0.000 0.632 367 G N -0.832 107.999 108.800 0.053 0.000 3.383 367 G HA2 0.462 4.420 3.960 -0.005 0.000 0.251 367 G HA3 0.462 4.420 3.960 -0.005 0.000 0.251 367 G C 0.696 175.602 174.900 0.011 0.000 1.203 367 G CA 0.910 46.055 45.100 0.074 0.000 0.852 367 G HN 1.511 nan 8.290 nan 0.000 0.531 368 G N 0.203 108.943 108.800 -0.100 0.000 2.167 368 G HA2 -0.174 3.784 3.960 -0.005 0.000 0.194 368 G HA3 -0.174 3.784 3.960 -0.005 0.000 0.194 368 G C -0.250 174.329 174.900 -0.535 0.000 1.027 368 G CA -0.401 44.525 45.100 -0.291 0.000 0.717 368 G HN 0.633 nan 8.290 nan 0.000 0.501 369 H N -0.093 118.867 119.070 -0.182 0.000 2.679 369 H HA 0.372 4.925 4.556 -0.005 0.000 0.360 369 H C 0.143 175.371 175.328 -0.166 0.000 1.105 369 H CA -0.629 55.327 56.048 -0.154 0.000 1.196 369 H CB 1.407 31.114 29.762 -0.091 0.000 1.636 369 H HN 0.429 nan 8.280 nan 0.000 0.531 370 Q N 1.506 121.278 119.800 -0.046 0.000 2.394 370 Q HA 0.220 4.557 4.340 -0.005 0.000 0.248 370 Q C -0.128 175.846 176.000 -0.043 0.000 0.992 370 Q CA -0.429 55.312 55.803 -0.103 0.000 0.888 370 Q CB 1.087 29.776 28.738 -0.081 0.000 1.257 370 Q HN 0.345 nan 8.270 nan 0.000 0.462 371 I N 1.565 122.091 120.570 -0.073 0.000 2.416 371 I HA 0.039 4.207 4.170 -0.005 0.000 0.288 371 I C -0.482 175.597 176.117 -0.062 0.000 1.051 371 I CA -0.045 61.219 61.300 -0.059 0.000 1.375 371 I CB 0.960 38.922 38.000 -0.064 0.000 1.407 371 I HN 0.273 nan 8.210 nan 0.000 0.516 372 V N 6.784 126.658 119.914 -0.068 0.000 2.432 372 V HA 0.670 4.787 4.120 -0.005 0.000 0.275 372 V C 0.623 176.665 176.094 -0.087 0.000 1.043 372 V CA -0.451 61.795 62.300 -0.091 0.000 0.925 372 V CB 0.775 32.524 31.823 -0.123 0.000 0.985 372 V HN 0.880 nan 8.190 nan 0.000 0.466 373 A N 0.000 122.770 122.820 -0.083 0.000 2.254 373 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 373 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 373 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486