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 2xd2_1_A DATA FIRST_RESID 41 DATA SEQUENCE KELTVYVDEG YKSYIEEVAK AYEKEAGVKV TLKTGDALGG LDKLSLDNQN DATA SEQUENCE GNVPDVMMAP YDRVGSLGSD GQLSEVKLSD GAKTDDTTKS LVTAANGKVY DATA SEQUENCE GAPAVIESLV MYYNKDLVKD APKTFADLEN LAKDSKYAFA GEDGKTTAFL DATA SEQUENCE ADWTNFYYTY GLLAGNGAYV FGQNGKDAKD IGLANDGSIV GINYAKSWYE DATA SEQUENCE KWPKGMQDTE GAGNLIQTQF QEGKTAAIID GPWKAQAFKD AKVNYGVATI DATA SEQUENCE PTLPNGKEYA AFGGGKAWVI PQAVKNLEAS QKFVDFLVAT EQQKVLYDKT DATA SEQUENCE NEIPANTEAR SYAEGKNDEL TTAVIKQFKN TQPLPNISQM SAVWDPAKNM DATA SEQUENCE LFDAVSGQKD AKTAANDAVT LIKETLKQK 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.567 176.600 -0.055 0.000 0.988 41 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 41 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 42 E N 0.515 120.687 120.200 -0.047 0.000 2.222 42 E HA 0.663 5.017 4.350 0.006 0.000 0.267 42 E C -1.724 174.837 176.600 -0.065 0.000 0.884 42 E CA -0.983 55.383 56.400 -0.057 0.000 0.764 42 E CB 1.604 31.280 29.700 -0.040 0.000 1.169 42 E HN 0.143 nan 8.360 nan 0.000 0.413 43 L N 2.888 124.045 121.223 -0.109 0.000 2.406 43 L HA 0.358 4.702 4.340 0.006 0.000 0.272 43 L C -0.492 176.306 176.870 -0.120 0.000 0.980 43 L CA -0.392 54.365 54.840 -0.138 0.000 0.831 43 L CB 1.818 43.703 42.059 -0.290 0.000 1.253 43 L HN 0.469 nan 8.230 nan 0.000 0.406 44 T N 3.221 117.754 114.554 -0.035 0.000 2.767 44 T HA 0.612 4.965 4.350 0.006 0.000 0.284 44 T C -0.310 174.437 174.700 0.079 0.000 0.973 44 T CA -0.320 61.791 62.100 0.018 0.000 0.996 44 T CB 1.309 70.204 68.868 0.046 0.000 0.927 44 T HN 0.213 nan 8.240 nan 0.000 0.456 45 V N 4.545 124.525 119.914 0.109 0.000 2.378 45 V HA 0.290 4.413 4.120 0.006 0.000 0.288 45 V C -0.904 175.329 176.094 0.231 0.000 1.016 45 V CA -0.985 61.435 62.300 0.199 0.000 0.840 45 V CB 0.878 32.836 31.823 0.225 0.000 0.994 45 V HN 0.846 nan 8.190 nan 0.000 0.431 46 Y N 6.817 127.199 120.300 0.137 0.000 2.425 46 Y HA 0.605 5.158 4.550 0.006 0.000 0.347 46 Y C -0.024 175.950 175.900 0.124 0.000 0.976 46 Y CA -0.366 57.801 58.100 0.111 0.000 1.190 46 Y CB 1.076 39.584 38.460 0.080 0.000 1.136 46 Y HN 0.526 nan 8.280 nan 0.000 0.517 47 V N 1.955 121.754 119.914 -0.191 0.000 3.141 47 V HA 0.504 4.627 4.120 0.006 0.000 0.312 47 V C -0.629 175.349 176.094 -0.193 0.000 1.157 47 V CA -1.314 60.920 62.300 -0.110 0.000 1.041 47 V CB 1.759 33.628 31.823 0.076 0.000 1.071 47 V HN 0.672 nan 8.190 nan 0.000 0.441 48 D N 0.206 120.625 120.400 0.032 0.000 2.399 48 D HA 0.093 4.737 4.640 0.006 0.000 0.241 48 D C 1.167 177.535 176.300 0.113 0.000 1.133 48 D CA 0.549 54.594 54.000 0.075 0.000 0.890 48 D CB 1.445 42.349 40.800 0.174 0.000 1.201 48 D HN 0.917 nan 8.370 nan 0.000 0.432 49 E N 2.170 122.379 120.200 0.015 0.000 2.169 49 E HA -0.196 4.158 4.350 0.006 0.000 0.202 49 E C 1.930 178.535 176.600 0.008 0.000 1.016 49 E CA 1.986 58.392 56.400 0.010 0.000 0.817 49 E CB -0.638 29.053 29.700 -0.016 0.000 0.736 49 E HN 0.622 nan 8.360 nan 0.000 0.462 50 G N -1.783 106.982 108.800 -0.058 0.000 2.653 50 G HA2 -0.214 3.749 3.960 0.006 0.000 0.212 50 G HA3 -0.214 3.749 3.960 0.006 0.000 0.212 50 G C 0.602 175.310 174.900 -0.321 0.000 1.138 50 G CA 0.782 45.752 45.100 -0.216 0.000 0.782 50 G HN 0.381 nan 8.290 nan 0.000 0.535 51 Y N -1.029 119.308 120.300 0.062 0.000 2.481 51 Y HA 0.299 4.852 4.550 0.006 0.000 0.247 51 Y C 2.222 178.230 175.900 0.179 0.000 1.151 51 Y CA -0.371 57.824 58.100 0.158 0.000 1.238 51 Y CB 0.512 39.098 38.460 0.209 0.000 1.179 51 Y HN 0.079 nan 8.280 nan 0.000 0.524 52 K N 0.341 120.861 120.400 0.201 0.000 2.020 52 K HA -0.244 4.080 4.320 0.006 0.000 0.212 52 K C 2.495 179.179 176.600 0.140 0.000 1.050 52 K CA 1.883 58.255 56.287 0.142 0.000 0.929 52 K CB -0.292 32.254 32.500 0.077 0.000 0.714 52 K HN 0.161 nan 8.250 nan 0.000 0.443 53 S N -0.769 115.007 115.700 0.127 0.000 2.399 53 S HA -0.188 4.285 4.470 0.006 0.000 0.231 53 S C 1.812 176.517 174.600 0.176 0.000 1.022 53 S CA 1.200 59.471 58.200 0.118 0.000 0.983 53 S CB -0.425 62.828 63.200 0.088 0.000 0.803 53 S HN 0.504 nan 8.310 nan 0.000 0.480 54 Y N 1.832 122.210 120.300 0.130 0.000 2.153 54 Y HA 0.006 4.560 4.550 0.006 0.000 0.289 54 Y C 1.948 177.956 175.900 0.179 0.000 1.127 54 Y CA 1.417 59.622 58.100 0.175 0.000 1.131 54 Y CB -0.440 38.188 38.460 0.280 0.000 0.995 54 Y HN 0.214 nan 8.280 nan 0.000 0.505 55 I N 0.684 121.313 120.570 0.099 0.000 2.202 55 I HA -0.254 3.920 4.170 0.006 0.000 0.242 55 I C 2.276 178.386 176.117 -0.012 0.000 1.091 55 I CA 1.535 62.832 61.300 -0.004 0.000 1.368 55 I CB -1.456 36.637 38.000 0.154 0.000 1.058 55 I HN 0.343 nan 8.210 nan 0.000 0.410 56 E N 0.480 120.701 120.200 0.035 0.000 2.130 56 E HA -0.291 4.062 4.350 0.006 0.000 0.196 56 E C 2.085 178.694 176.600 0.016 0.000 0.998 56 E CA 1.797 58.215 56.400 0.030 0.000 0.806 56 E CB -0.009 29.716 29.700 0.041 0.000 0.738 56 E HN 0.530 nan 8.360 nan 0.000 0.459 57 E N -0.061 120.137 120.200 -0.004 0.000 2.033 57 E HA -0.128 4.226 4.350 0.006 0.000 0.189 57 E C 2.059 178.659 176.600 -0.001 0.000 0.979 57 E CA 0.925 57.325 56.400 0.001 0.000 0.802 57 E CB 0.020 29.726 29.700 0.011 0.000 0.763 57 E HN 0.011 nan 8.360 nan 0.000 0.449 58 V N 1.299 121.153 119.914 -0.100 0.000 2.380 58 V HA -0.313 3.811 4.120 0.006 0.000 0.251 58 V C 2.403 178.616 176.094 0.199 0.000 1.063 58 V CA 1.931 64.218 62.300 -0.021 0.000 1.055 58 V CB -0.763 30.847 31.823 -0.355 0.000 0.657 58 V HN 0.521 nan 8.190 nan 0.000 0.455 59 A N -0.781 122.108 122.820 0.114 0.000 1.902 59 A HA -0.226 4.098 4.320 0.006 0.000 0.217 59 A C 2.313 179.952 177.584 0.091 0.000 1.181 59 A CA 1.823 53.929 52.037 0.116 0.000 0.623 59 A CB -0.412 18.612 19.000 0.040 0.000 0.818 59 A HN 0.510 nan 8.150 nan 0.000 0.443 60 K N -0.452 119.987 120.400 0.065 0.000 2.097 60 K HA -0.068 4.256 4.320 0.006 0.000 0.206 60 K C 2.312 178.941 176.600 0.048 0.000 1.049 60 K CA 1.090 57.400 56.287 0.039 0.000 0.933 60 K CB -0.301 32.218 32.500 0.031 0.000 0.717 60 K HN 0.453 nan 8.250 nan 0.000 0.442 61 A N 0.562 123.449 122.820 0.112 0.000 1.898 61 A HA -0.193 4.131 4.320 0.006 0.000 0.216 61 A C 2.047 179.674 177.584 0.072 0.000 1.181 61 A CA 1.184 53.310 52.037 0.149 0.000 0.620 61 A CB -0.654 18.512 19.000 0.277 0.000 0.819 61 A HN 0.380 nan 8.150 nan 0.000 0.442 62 Y N 0.346 120.565 120.300 -0.136 0.000 2.220 62 Y HA -0.114 4.440 4.550 0.006 0.000 0.291 62 Y C 2.286 177.990 175.900 -0.327 0.000 1.129 62 Y CA 1.951 59.721 58.100 -0.551 0.000 1.161 62 Y CB -0.260 37.863 38.460 -0.562 0.000 0.997 62 Y HN 0.473 nan 8.280 nan 0.000 0.522 63 E N -0.073 120.009 120.200 -0.196 0.000 2.204 63 E HA -0.178 4.175 4.350 0.006 0.000 0.195 63 E C 1.066 177.537 176.600 -0.216 0.000 0.990 63 E CA 0.945 57.212 56.400 -0.222 0.000 0.821 63 E CB 0.075 29.715 29.700 -0.101 0.000 0.750 63 E HN 0.282 nan 8.360 nan 0.000 0.477 64 K N -0.022 120.279 120.400 -0.165 0.000 2.440 64 K HA 0.077 4.401 4.320 0.006 0.000 0.206 64 K C 0.756 177.275 176.600 -0.135 0.000 1.025 64 K CA 0.080 56.294 56.287 -0.121 0.000 1.135 64 K CB 0.881 33.347 32.500 -0.057 0.000 0.856 64 K HN 0.201 nan 8.250 nan 0.000 0.502 65 E N -0.211 119.849 120.200 -0.233 0.000 2.564 65 E HA 0.153 4.506 4.350 0.006 0.000 0.203 65 E C -0.006 176.423 176.600 -0.285 0.000 0.867 65 E CA 0.045 56.320 56.400 -0.208 0.000 1.250 65 E CB 0.710 30.313 29.700 -0.163 0.000 1.215 65 E HN 0.132 nan 8.360 nan 0.000 0.566 66 A N -0.040 122.469 122.820 -0.518 0.000 2.261 66 A HA 0.645 4.968 4.320 0.006 0.000 0.323 66 A C 0.569 177.896 177.584 -0.428 0.000 1.107 66 A CA -0.004 51.735 52.037 -0.496 0.000 0.883 66 A CB 1.117 19.668 19.000 -0.749 0.000 1.251 66 A HN 0.231 nan 8.150 nan 0.000 0.502 67 G N -0.313 108.302 108.800 -0.308 0.000 4.294 67 G HA2 0.490 4.454 3.960 0.006 0.000 0.301 67 G HA3 0.490 4.454 3.960 0.006 0.000 0.301 67 G C -0.538 174.238 174.900 -0.206 0.000 1.321 67 G CA 0.034 45.001 45.100 -0.223 0.000 1.190 67 G HN 0.555 nan 8.290 nan 0.000 0.600 68 V N 0.021 119.766 119.914 -0.281 0.000 2.628 68 V HA 0.427 4.550 4.120 0.006 0.000 0.306 68 V C 0.001 176.005 176.094 -0.150 0.000 1.045 68 V CA -1.334 60.858 62.300 -0.180 0.000 0.905 68 V CB 2.305 34.060 31.823 -0.114 0.000 0.997 68 V HN 0.279 nan 8.190 nan 0.000 0.436 69 K N 2.977 123.310 120.400 -0.111 0.000 2.285 69 K HA 0.499 4.823 4.320 0.006 0.000 0.286 69 K C -1.151 175.372 176.600 -0.129 0.000 1.072 69 K CA -0.309 55.918 56.287 -0.100 0.000 0.913 69 K CB 1.221 33.676 32.500 -0.074 0.000 1.067 69 K HN 0.521 nan 8.250 nan 0.000 0.479 70 V N 4.202 124.029 119.914 -0.145 0.000 2.364 70 V HA 0.136 4.259 4.120 0.006 0.000 0.272 70 V C 0.265 176.297 176.094 -0.103 0.000 1.036 70 V CA -0.559 61.611 62.300 -0.216 0.000 0.880 70 V CB 1.142 32.776 31.823 -0.316 0.000 0.991 70 V HN 0.836 nan 8.190 nan 0.000 0.460 71 T N 6.781 121.288 114.554 -0.078 0.000 2.770 71 T HA 0.613 4.967 4.350 0.006 0.000 0.283 71 T C -0.443 174.263 174.700 0.009 0.000 0.988 71 T CA -0.643 61.443 62.100 -0.024 0.000 0.957 71 T CB 0.555 69.414 68.868 -0.015 0.000 0.930 71 T HN 0.596 nan 8.240 nan 0.000 0.443 72 L N 2.708 123.949 121.223 0.030 0.000 2.418 72 L HA 0.706 5.050 4.340 0.006 0.000 0.265 72 L C -0.195 176.710 176.870 0.058 0.000 1.143 72 L CA -0.614 54.263 54.840 0.061 0.000 0.809 72 L CB 0.578 42.680 42.059 0.072 0.000 1.124 72 L HN 0.511 nan 8.230 nan 0.000 0.456 73 K N 2.064 122.503 120.400 0.065 0.000 2.656 73 K HA 0.313 4.636 4.320 0.006 0.000 0.241 73 K C -0.941 175.616 176.600 -0.073 0.000 0.967 73 K CA -0.530 55.788 56.287 0.051 0.000 0.946 73 K CB 1.836 34.427 32.500 0.153 0.000 1.164 73 K HN 0.799 nan 8.250 nan 0.000 0.459 74 T N 0.962 115.479 114.554 -0.063 0.000 2.940 74 T HA 0.326 4.680 4.350 0.006 0.000 0.309 74 T C 0.691 175.260 174.700 -0.219 0.000 1.056 74 T CA -0.069 61.960 62.100 -0.118 0.000 1.137 74 T CB 1.112 69.956 68.868 -0.039 0.000 0.976 74 T HN 0.831 nan 8.240 nan 0.000 0.547 75 G N 1.146 109.750 108.800 -0.326 0.000 2.450 75 G HA2 0.454 4.418 3.960 0.006 0.000 0.273 75 G HA3 0.454 4.418 3.960 0.006 0.000 0.273 75 G C -2.016 172.792 174.900 -0.154 0.000 1.221 75 G CA -0.739 44.201 45.100 -0.267 0.000 0.900 75 G HN 0.692 nan 8.290 nan 0.000 0.483 76 D N -0.437 119.978 120.400 0.025 0.000 2.408 76 D HA 0.660 5.304 4.640 0.006 0.000 0.243 76 D C 1.058 177.481 176.300 0.206 0.000 1.075 76 D CA 0.408 54.450 54.000 0.070 0.000 0.832 76 D CB 1.786 42.628 40.800 0.070 0.000 1.162 76 D HN 0.554 nan 8.370 nan 0.000 0.515 77 A N 3.810 126.706 122.820 0.127 0.000 1.845 77 A HA -0.123 4.201 4.320 0.006 0.000 0.215 77 A C 2.015 179.678 177.584 0.133 0.000 1.195 77 A CA 1.135 53.283 52.037 0.185 0.000 0.616 77 A CB -0.811 18.221 19.000 0.053 0.000 0.832 77 A HN 0.711 nan 8.150 nan 0.000 0.443 78 L N -0.688 120.563 121.223 0.047 0.000 2.046 78 L HA -0.118 4.226 4.340 0.006 0.000 0.208 78 L C 2.867 179.744 176.870 0.012 0.000 1.077 78 L CA 1.107 55.949 54.840 0.004 0.000 0.747 78 L CB -0.857 41.180 42.059 -0.036 0.000 0.896 78 L HN 0.510 nan 8.230 nan 0.000 0.432 79 G N -0.306 108.515 108.800 0.035 0.000 2.440 79 G HA2 -0.214 3.749 3.960 0.006 0.000 0.218 79 G HA3 -0.214 3.749 3.960 0.006 0.000 0.218 79 G C 1.597 176.505 174.900 0.014 0.000 1.154 79 G CA 0.762 45.879 45.100 0.029 0.000 0.767 79 G HN 0.492 nan 8.290 nan 0.000 0.552 80 G N 0.872 109.700 108.800 0.046 0.000 2.442 80 G HA2 -0.147 3.816 3.960 0.006 0.000 0.219 80 G HA3 -0.147 3.816 3.960 0.006 0.000 0.219 80 G C 1.774 176.582 174.900 -0.152 0.000 1.141 80 G CA 0.770 45.775 45.100 -0.159 0.000 0.763 80 G HN 0.442 nan 8.290 nan 0.000 0.554 81 L N 0.378 121.565 121.223 -0.059 0.000 2.217 81 L HA 0.015 4.358 4.340 0.006 0.000 0.211 81 L C 2.312 179.153 176.870 -0.049 0.000 1.107 81 L CA 0.697 55.506 54.840 -0.052 0.000 0.783 81 L CB -0.271 41.772 42.059 -0.027 0.000 0.919 81 L HN 0.062 nan 8.230 nan 0.000 0.442 82 D N 0.909 121.284 120.400 -0.041 0.000 2.097 82 D HA -0.156 4.487 4.640 0.006 0.000 0.197 82 D C 1.798 178.073 176.300 -0.042 0.000 0.984 82 D CA 1.185 55.164 54.000 -0.036 0.000 0.826 82 D CB -0.152 40.632 40.800 -0.028 0.000 0.973 82 D HN 0.391 nan 8.370 nan 0.000 0.460 83 K N 0.821 121.189 120.400 -0.053 0.000 2.591 83 K HA 0.019 4.342 4.320 0.006 0.000 0.197 83 K C 1.311 177.870 176.600 -0.070 0.000 1.026 83 K CA 0.108 56.361 56.287 -0.057 0.000 1.127 83 K CB 0.045 32.510 32.500 -0.058 0.000 0.871 83 K HN 0.095 nan 8.250 nan 0.000 0.507 84 L N 0.275 121.457 121.223 -0.068 0.000 2.513 84 L HA 0.130 4.474 4.340 0.006 0.000 0.222 84 L C 2.155 179.000 176.870 -0.042 0.000 1.096 84 L CA 0.676 55.478 54.840 -0.063 0.000 0.857 84 L CB 0.053 42.072 42.059 -0.065 0.000 1.026 84 L HN 0.221 nan 8.230 nan 0.000 0.469 85 S N -0.472 115.206 115.700 -0.037 0.000 2.382 85 S HA -0.090 4.383 4.470 0.006 0.000 0.228 85 S C 1.430 176.015 174.600 -0.024 0.000 1.027 85 S CA 1.292 59.474 58.200 -0.029 0.000 0.991 85 S CB -0.201 62.983 63.200 -0.026 0.000 0.823 85 S HN 0.331 nan 8.310 nan 0.000 0.469 86 L N 0.689 121.897 121.223 -0.026 0.000 2.928 86 L HA 0.468 4.812 4.340 0.006 0.000 0.246 86 L C -0.064 176.792 176.870 -0.024 0.000 1.239 86 L CA 0.359 55.186 54.840 -0.022 0.000 1.035 86 L CB 0.524 42.571 42.059 -0.019 0.000 1.360 86 L HN 0.021 nan 8.230 nan 0.000 0.529 87 D N -2.107 118.276 120.400 -0.028 0.000 2.461 87 D HA 0.106 4.750 4.640 0.006 0.000 0.266 87 D C 1.541 177.828 176.300 -0.021 0.000 1.085 87 D CA 0.418 54.401 54.000 -0.030 0.000 0.887 87 D CB 0.444 41.215 40.800 -0.049 0.000 1.309 87 D HN 0.227 nan 8.370 nan 0.000 0.498 88 N N 0.556 119.246 118.700 -0.017 0.000 2.120 88 N HA -0.127 4.617 4.740 0.006 0.000 0.188 88 N C 1.303 176.811 175.510 -0.003 0.000 1.024 88 N CA 0.750 53.796 53.050 -0.007 0.000 0.852 88 N CB 0.061 38.547 38.487 -0.002 0.000 1.003 88 N HN 0.151 nan 8.380 nan 0.000 0.424 89 Q N 0.211 120.007 119.800 -0.006 0.000 2.515 89 Q HA -0.083 4.261 4.340 0.006 0.000 0.215 89 Q C 0.703 176.701 176.000 -0.003 0.000 0.983 89 Q CA 0.788 56.589 55.803 -0.004 0.000 0.905 89 Q CB -0.092 28.643 28.738 -0.005 0.000 0.961 89 Q HN 0.668 nan 8.270 nan 0.000 0.503 90 N N -2.833 115.864 118.700 -0.005 0.000 2.211 90 N HA 0.080 4.824 4.740 0.006 0.000 0.216 90 N C 1.160 176.668 175.510 -0.002 0.000 1.240 90 N CA 0.723 53.771 53.050 -0.004 0.000 0.895 90 N CB 1.157 39.641 38.487 -0.006 0.000 1.102 90 N HN 0.173 nan 8.380 nan 0.000 0.498 91 G N 1.658 110.456 108.800 -0.003 0.000 2.234 91 G HA2 -0.325 3.638 3.960 0.006 0.000 0.260 91 G HA3 -0.325 3.638 3.960 0.006 0.000 0.260 91 G C -0.045 174.854 174.900 -0.002 0.000 0.987 91 G CA 0.234 45.335 45.100 0.000 0.000 0.625 91 G HN 0.464 nan 8.290 nan 0.000 0.532 92 N N 0.961 119.657 118.700 -0.006 0.000 2.950 92 N HA 0.392 5.135 4.740 0.006 0.000 0.313 92 N C 0.238 175.737 175.510 -0.019 0.000 1.213 92 N CA 0.754 53.798 53.050 -0.009 0.000 1.184 92 N CB 0.215 38.696 38.487 -0.009 0.000 1.454 92 N HN 0.843 nan 8.380 nan 0.000 0.532 93 V N -1.281 118.625 119.914 -0.013 0.000 2.914 93 V HA 0.745 4.868 4.120 0.006 0.000 0.314 93 V C -2.317 173.777 176.094 0.000 0.000 1.084 93 V CA -2.233 60.053 62.300 -0.023 0.000 0.963 93 V CB 1.963 33.776 31.823 -0.016 0.000 1.025 93 V HN 0.058 nan 8.190 nan 0.000 0.432 94 P HA 0.386 nan 4.420 nan 0.000 0.276 94 P C -0.230 177.110 177.300 0.068 0.000 1.244 94 P CA -0.165 62.968 63.100 0.055 0.000 0.801 94 P CB 1.147 32.911 31.700 0.106 0.000 1.006 95 D N -0.288 120.157 120.400 0.075 0.000 2.149 95 D HA -0.002 4.642 4.640 0.006 0.000 0.201 95 D C 0.526 176.899 176.300 0.121 0.000 0.972 95 D CA 1.381 55.428 54.000 0.079 0.000 0.835 95 D CB 0.219 41.051 40.800 0.053 0.000 0.966 95 D HN 0.116 nan 8.370 nan 0.000 0.476 96 V N 1.458 121.471 119.914 0.165 0.000 2.876 96 V HA 0.495 4.618 4.120 0.006 0.000 0.312 96 V C 0.094 176.357 176.094 0.281 0.000 1.085 96 V CA -0.714 61.719 62.300 0.223 0.000 0.945 96 V CB 2.291 34.259 31.823 0.241 0.000 1.017 96 V HN 0.074 nan 8.190 nan 0.000 0.428 97 M N 2.493 122.287 119.600 0.323 0.000 3.213 97 M HA 0.719 5.203 4.480 0.006 0.000 0.278 97 M C -1.576 174.886 176.300 0.269 0.000 1.332 97 M CA -0.768 54.733 55.300 0.335 0.000 0.810 97 M CB 2.601 35.353 32.600 0.253 0.000 1.676 97 M HN 0.538 nan 8.290 nan 0.000 0.463 98 M N 1.320 120.945 119.600 0.041 0.000 2.528 98 M HA 0.861 5.344 4.480 0.006 0.000 0.321 98 M C -1.659 174.538 176.300 -0.170 0.000 1.153 98 M CA -0.428 54.704 55.300 -0.280 0.000 0.951 98 M CB 2.265 34.481 32.600 -0.641 0.000 1.705 98 M HN 0.936 nan 8.290 nan 0.000 0.451 99 A N 4.734 127.423 122.820 -0.218 0.000 2.547 99 A HA 0.855 5.179 4.320 0.006 0.000 0.297 99 A C -2.997 174.455 177.584 -0.220 0.000 1.056 99 A CA -1.242 50.706 52.037 -0.148 0.000 0.688 99 A CB 1.549 20.513 19.000 -0.059 0.000 1.282 99 A HN 0.485 nan 8.150 nan 0.000 0.400 100 P HA 0.168 nan 4.420 nan 0.000 0.275 100 P C 0.149 177.386 177.300 -0.105 0.000 1.228 100 P CA 0.172 63.145 63.100 -0.212 0.000 0.786 100 P CB 0.348 31.976 31.700 -0.121 0.000 0.927 101 Y N 0.945 121.265 120.300 0.033 0.000 2.241 101 Y HA -0.271 4.282 4.550 0.006 0.000 0.286 101 Y C 2.372 178.303 175.900 0.051 0.000 1.166 101 Y CA 1.550 59.684 58.100 0.057 0.000 1.203 101 Y CB -0.553 37.962 38.460 0.093 0.000 0.977 101 Y HN 0.443 nan 8.280 nan 0.000 0.529 102 D N 0.022 120.533 120.400 0.186 0.000 2.144 102 D HA -0.145 4.499 4.640 0.006 0.000 0.200 102 D C 1.683 178.032 176.300 0.081 0.000 0.978 102 D CA 0.850 54.924 54.000 0.123 0.000 0.833 102 D CB -0.379 40.487 40.800 0.110 0.000 0.961 102 D HN 0.285 nan 8.370 nan 0.000 0.470 103 R N 0.800 121.329 120.500 0.049 0.000 2.193 103 R HA 0.054 4.397 4.340 0.006 0.000 0.213 103 R C 2.592 178.903 176.300 0.019 0.000 1.055 103 R CA 0.179 56.289 56.100 0.017 0.000 0.995 103 R CB -0.765 29.527 30.300 -0.013 0.000 0.893 103 R HN 0.211 nan 8.270 nan 0.000 0.459 104 V N 0.430 120.379 119.914 0.059 0.000 2.295 104 V HA -0.168 3.956 4.120 0.006 0.000 0.246 104 V C 2.432 178.556 176.094 0.051 0.000 1.049 104 V CA 2.233 64.586 62.300 0.090 0.000 1.024 104 V CB -0.991 30.943 31.823 0.185 0.000 0.648 104 V HN 0.415 nan 8.190 nan 0.000 0.447 105 G N -0.180 108.659 108.800 0.065 0.000 2.430 105 G HA2 -0.182 3.782 3.960 0.006 0.000 0.216 105 G HA3 -0.182 3.782 3.960 0.006 0.000 0.216 105 G C 1.835 176.707 174.900 -0.045 0.000 1.146 105 G CA 1.149 46.266 45.100 0.028 0.000 0.793 105 G HN 0.624 nan 8.290 nan 0.000 0.537 106 S N 0.980 116.663 115.700 -0.027 0.000 2.329 106 S HA 0.006 4.480 4.470 0.006 0.000 0.215 106 S C 2.345 176.887 174.600 -0.097 0.000 1.031 106 S CA 0.986 59.160 58.200 -0.043 0.000 0.985 106 S CB -0.700 62.497 63.200 -0.005 0.000 0.917 106 S HN 0.218 nan 8.310 nan 0.000 0.441 107 L N 2.074 123.241 121.223 -0.094 0.000 2.043 107 L HA -0.052 4.291 4.340 0.006 0.000 0.212 107 L C 3.021 179.740 176.870 -0.252 0.000 1.075 107 L CA 1.332 56.098 54.840 -0.123 0.000 0.752 107 L CB -1.625 40.387 42.059 -0.077 0.000 0.891 107 L HN 0.570 nan 8.230 nan 0.000 0.432 108 G N -0.586 107.964 108.800 -0.418 0.000 2.628 108 G HA2 -0.326 3.637 3.960 0.006 0.000 0.217 108 G HA3 -0.326 3.637 3.960 0.006 0.000 0.217 108 G C 1.704 176.124 174.900 -0.801 0.000 1.240 108 G CA 1.149 45.578 45.100 -1.118 0.000 0.792 108 G HN 0.342 nan 8.290 nan 0.000 0.593 109 S N 0.390 115.832 115.700 -0.431 0.000 2.374 109 S HA -0.162 4.312 4.470 0.006 0.000 0.227 109 S C 1.630 176.145 174.600 -0.142 0.000 1.037 109 S CA 1.602 59.683 58.200 -0.198 0.000 1.024 109 S CB -0.320 62.819 63.200 -0.101 0.000 0.861 109 S HN 0.493 nan 8.310 nan 0.000 0.456 110 D N 0.354 120.669 120.400 -0.142 0.000 2.519 110 D HA 0.308 4.952 4.640 0.006 0.000 0.238 110 D C 0.812 177.061 176.300 -0.085 0.000 1.192 110 D CA 0.323 54.270 54.000 -0.089 0.000 0.835 110 D CB -0.689 40.069 40.800 -0.069 0.000 0.975 110 D HN 0.341 nan 8.370 nan 0.000 0.490 111 G N 1.374 110.113 108.800 -0.102 0.000 2.412 111 G HA2 -0.314 3.650 3.960 0.006 0.000 0.297 111 G HA3 -0.314 3.650 3.960 0.006 0.000 0.297 111 G C 0.893 175.771 174.900 -0.036 0.000 0.965 111 G CA 0.249 45.319 45.100 -0.050 0.000 1.134 111 G HN 0.388 nan 8.290 nan 0.000 0.511 112 Q N -1.483 118.277 119.800 -0.067 0.000 2.245 112 Q HA 0.313 4.656 4.340 0.006 0.000 0.236 112 Q C 1.054 177.056 176.000 0.003 0.000 0.842 112 Q CA 0.540 56.323 55.803 -0.033 0.000 0.945 112 Q CB 0.971 29.680 28.738 -0.050 0.000 1.122 112 Q HN 0.666 nan 8.270 nan 0.000 0.506 113 L N 0.862 122.101 121.223 0.027 0.000 2.408 113 L HA 0.433 4.777 4.340 0.006 0.000 0.268 113 L C -0.166 176.861 176.870 0.263 0.000 0.986 113 L CA -0.756 54.163 54.840 0.131 0.000 0.820 113 L CB 2.192 44.346 42.059 0.160 0.000 1.303 113 L HN -0.168 nan 8.230 nan 0.000 0.411 114 S N 0.735 116.552 115.700 0.195 0.000 2.573 114 S HA 0.119 4.593 4.470 0.006 0.000 0.277 114 S C -0.028 174.669 174.600 0.163 0.000 1.346 114 S CA -0.596 57.703 58.200 0.166 0.000 1.034 114 S CB 0.563 63.823 63.200 0.100 0.000 0.879 114 S HN 0.487 nan 8.310 nan 0.000 0.528 115 E N 0.312 120.517 120.200 0.008 0.000 2.408 115 E HA 0.253 4.606 4.350 0.006 0.000 0.259 115 E C -0.844 175.710 176.600 -0.078 0.000 1.110 115 E CA -0.185 56.091 56.400 -0.208 0.000 0.929 115 E CB 0.564 30.118 29.700 -0.242 0.000 0.971 115 E HN 0.239 nan 8.360 nan 0.000 0.438 116 V N 2.758 122.615 119.914 -0.096 0.000 2.495 116 V HA 0.178 4.302 4.120 0.006 0.000 0.298 116 V C -0.298 175.780 176.094 -0.026 0.000 1.031 116 V CA -0.785 61.506 62.300 -0.015 0.000 0.871 116 V CB 1.743 33.589 31.823 0.038 0.000 0.988 116 V HN 0.529 nan 8.190 nan 0.000 0.432 117 K N 4.305 124.704 120.400 -0.003 0.000 2.276 117 K HA 0.412 4.736 4.320 0.006 0.000 0.285 117 K C -1.028 175.581 176.600 0.015 0.000 1.062 117 K CA -0.724 55.563 56.287 0.000 0.000 0.918 117 K CB 0.949 33.453 32.500 0.007 0.000 1.055 117 K HN 0.274 nan 8.250 nan 0.000 0.477 118 L N 3.332 124.563 121.223 0.013 0.000 2.313 118 L HA 0.094 4.437 4.340 0.006 0.000 0.282 118 L C 0.538 177.422 176.870 0.023 0.000 1.092 118 L CA 0.303 55.158 54.840 0.025 0.000 0.831 118 L CB 0.514 42.587 42.059 0.024 0.000 1.159 118 L HN 0.650 nan 8.230 nan 0.000 0.442 119 S N 1.379 117.095 115.700 0.027 0.000 2.687 119 S HA 0.341 4.815 4.470 0.006 0.000 0.283 119 S C 0.736 175.351 174.600 0.024 0.000 1.170 119 S CA -0.865 57.351 58.200 0.026 0.000 1.008 119 S CB 1.295 64.513 63.200 0.030 0.000 1.026 119 S HN 0.573 nan 8.310 nan 0.000 0.541 120 D N 1.621 122.034 120.400 0.022 0.000 2.218 120 D HA -0.046 4.597 4.640 0.006 0.000 0.204 120 D C 1.821 178.132 176.300 0.019 0.000 0.976 120 D CA 1.452 55.464 54.000 0.020 0.000 0.853 120 D CB -0.518 40.293 40.800 0.018 0.000 0.939 120 D HN 0.824 nan 8.370 nan 0.000 0.481 121 G N 0.429 109.241 108.800 0.019 0.000 2.712 121 G HA2 0.040 4.003 3.960 0.006 0.000 0.212 121 G HA3 0.040 4.003 3.960 0.006 0.000 0.212 121 G C 1.580 176.484 174.900 0.008 0.000 1.142 121 G CA 0.600 45.708 45.100 0.013 0.000 0.789 121 G HN 0.300 nan 8.290 nan 0.000 0.535 122 A N 0.551 123.381 122.820 0.017 0.000 2.119 122 A HA 0.216 4.540 4.320 0.006 0.000 0.216 122 A C 1.485 179.086 177.584 0.029 0.000 1.152 122 A CA 0.816 52.868 52.037 0.025 0.000 0.708 122 A CB -0.126 18.898 19.000 0.038 0.000 0.805 122 A HN 0.156 nan 8.150 nan 0.000 0.460 123 K N 1.089 121.504 120.400 0.024 0.000 3.278 123 K HA -0.141 4.183 4.320 0.006 0.000 0.270 123 K C 0.058 176.677 176.600 0.032 0.000 0.955 123 K CA 1.246 57.548 56.287 0.024 0.000 0.723 123 K CB -2.841 29.670 32.500 0.019 0.000 1.382 123 K HN 0.844 nan 8.250 nan 0.000 0.461 124 T N -0.697 113.879 114.554 0.036 0.000 2.817 124 T HA 0.400 4.753 4.350 0.006 0.000 0.293 124 T C 0.341 175.064 174.700 0.038 0.000 0.964 124 T CA -0.739 61.387 62.100 0.043 0.000 1.085 124 T CB 1.512 70.407 68.868 0.047 0.000 0.921 124 T HN 0.264 nan 8.240 nan 0.000 0.502 125 D N 1.604 122.030 120.400 0.045 0.000 2.388 125 D HA 0.218 4.862 4.640 0.006 0.000 0.254 125 D C 0.723 177.044 176.300 0.036 0.000 1.111 125 D CA -0.912 53.113 54.000 0.042 0.000 0.993 125 D CB 0.462 41.294 40.800 0.055 0.000 1.118 125 D HN 0.420 nan 8.370 nan 0.000 0.502 126 D N -0.632 119.784 120.400 0.027 0.000 2.149 126 D HA -0.238 4.406 4.640 0.006 0.000 0.194 126 D C 1.763 178.070 176.300 0.012 0.000 1.001 126 D CA 2.322 56.331 54.000 0.016 0.000 0.849 126 D CB -0.396 40.410 40.800 0.010 0.000 0.939 126 D HN 0.651 nan 8.370 nan 0.000 0.449 127 T N -0.235 114.333 114.554 0.023 0.000 2.904 127 T HA -0.104 4.250 4.350 0.006 0.000 0.267 127 T C 2.057 176.765 174.700 0.013 0.000 1.059 127 T CA 2.165 64.272 62.100 0.011 0.000 1.137 127 T CB -0.176 68.694 68.868 0.003 0.000 0.879 127 T HN 0.232 nan 8.240 nan 0.000 0.467 128 T N -1.064 113.518 114.554 0.047 0.000 2.937 128 T HA 0.150 4.503 4.350 0.006 0.000 0.260 128 T C 2.005 176.684 174.700 -0.035 0.000 1.051 128 T CA 0.993 63.092 62.100 -0.001 0.000 1.141 128 T CB -0.349 68.555 68.868 0.059 0.000 0.879 128 T HN 0.414 nan 8.240 nan 0.000 0.459 129 K N 1.102 121.504 120.400 0.004 0.000 2.009 129 K HA -0.148 4.175 4.320 0.006 0.000 0.210 129 K C 2.678 179.275 176.600 -0.005 0.000 1.049 129 K CA 1.573 57.866 56.287 0.010 0.000 0.929 129 K CB -0.637 31.872 32.500 0.015 0.000 0.714 129 K HN 0.344 nan 8.250 nan 0.000 0.440 130 S N 0.674 116.366 115.700 -0.015 0.000 2.400 130 S HA -0.186 4.287 4.470 0.006 0.000 0.234 130 S C 1.824 176.398 174.600 -0.043 0.000 1.049 130 S CA 1.518 59.706 58.200 -0.021 0.000 1.039 130 S CB -0.277 62.908 63.200 -0.026 0.000 0.856 130 S HN 0.382 nan 8.310 nan 0.000 0.465 131 L N 0.988 122.136 121.223 -0.124 0.000 2.395 131 L HA 0.057 4.401 4.340 0.006 0.000 0.218 131 L C 1.716 178.526 176.870 -0.099 0.000 1.130 131 L CA 0.796 55.480 54.840 -0.260 0.000 0.826 131 L CB 0.053 41.643 42.059 -0.781 0.000 0.941 131 L HN 0.463 nan 8.230 nan 0.000 0.451 132 V N -6.566 113.355 119.914 0.012 0.000 3.477 132 V HA 0.205 4.329 4.120 0.006 0.000 0.297 132 V C 0.592 176.771 176.094 0.141 0.000 1.433 132 V CA -0.306 62.081 62.300 0.146 0.000 1.052 132 V CB 0.071 32.001 31.823 0.178 0.000 0.895 132 V HN 0.080 nan 8.190 nan 0.000 0.438 133 T N 3.208 117.819 114.554 0.095 0.000 2.727 133 T HA 0.761 5.114 4.350 0.006 0.000 0.298 133 T C 0.584 175.363 174.700 0.132 0.000 0.942 133 T CA 0.544 62.705 62.100 0.101 0.000 0.997 133 T CB 1.201 70.100 68.868 0.052 0.000 0.917 133 T HN 0.716 nan 8.240 nan 0.000 0.487 134 A N 2.837 125.787 122.820 0.217 0.000 2.262 134 A HA 0.695 5.018 4.320 0.006 0.000 0.273 134 A C 1.899 179.550 177.584 0.111 0.000 1.202 134 A CA 0.030 52.170 52.037 0.171 0.000 0.811 134 A CB -0.403 18.718 19.000 0.202 0.000 1.159 134 A HN 0.926 nan 8.150 nan 0.000 0.505 135 A N -0.160 122.700 122.820 0.067 0.000 2.070 135 A HA -0.150 4.173 4.320 0.006 0.000 0.220 135 A C 1.553 179.161 177.584 0.041 0.000 1.159 135 A CA 2.006 54.064 52.037 0.035 0.000 0.656 135 A CB -0.852 18.149 19.000 0.001 0.000 0.800 135 A HN 0.943 nan 8.150 nan 0.000 0.453 136 N N -0.615 118.128 118.700 0.072 0.000 2.392 136 N HA 0.174 4.918 4.740 0.006 0.000 0.177 136 N C 0.654 176.196 175.510 0.054 0.000 1.066 136 N CA 1.003 54.091 53.050 0.063 0.000 0.895 136 N CB -0.249 38.285 38.487 0.078 0.000 0.988 136 N HN 0.241 nan 8.380 nan 0.000 0.457 137 G N 0.663 109.497 108.800 0.056 0.000 3.003 137 G HA2 0.360 4.324 3.960 0.006 0.000 0.293 137 G HA3 0.360 4.324 3.960 0.006 0.000 0.293 137 G C -0.643 174.291 174.900 0.057 0.000 1.553 137 G CA -0.752 44.397 45.100 0.081 0.000 1.078 137 G HN 0.029 nan 8.290 nan 0.000 0.550 138 K N 1.038 121.475 120.400 0.062 0.000 2.109 138 K HA 0.587 4.911 4.320 0.006 0.000 0.243 138 K C -0.132 176.355 176.600 -0.189 0.000 1.006 138 K CA -0.784 55.437 56.287 -0.110 0.000 0.917 138 K CB 2.080 34.429 32.500 -0.251 0.000 1.081 138 K HN 0.164 nan 8.250 nan 0.000 0.468 139 V N 1.361 121.110 119.914 -0.275 0.000 2.607 139 V HA 0.079 4.203 4.120 0.006 0.000 0.289 139 V C -0.260 175.594 176.094 -0.400 0.000 1.053 139 V CA -0.106 62.089 62.300 -0.175 0.000 0.996 139 V CB 0.206 31.981 31.823 -0.080 0.000 0.995 139 V HN 0.700 nan 8.190 nan 0.000 0.476 140 Y N 1.623 121.963 120.300 0.067 0.000 2.738 140 Y HA 0.596 5.150 4.550 0.006 0.000 0.249 140 Y C 0.838 176.791 175.900 0.088 0.000 1.157 140 Y CA 0.228 58.370 58.100 0.070 0.000 1.189 140 Y CB 1.333 39.829 38.460 0.061 0.000 1.262 140 Y HN 0.818 nan 8.280 nan 0.000 0.554 141 G N -0.017 108.897 108.800 0.191 0.000 2.523 141 G HA2 0.600 4.563 3.960 0.006 0.000 0.291 141 G HA3 0.600 4.563 3.960 0.006 0.000 0.291 141 G C -1.917 173.086 174.900 0.172 0.000 1.450 141 G CA -0.396 44.816 45.100 0.187 0.000 0.790 141 G HN 0.108 nan 8.290 nan 0.000 0.496 142 A N 0.728 123.664 122.820 0.194 0.000 2.287 142 A HA 0.860 5.183 4.320 0.006 0.000 0.317 142 A C -2.708 175.012 177.584 0.226 0.000 1.220 142 A CA -1.598 50.552 52.037 0.189 0.000 0.835 142 A CB 1.325 20.427 19.000 0.171 0.000 1.180 142 A HN 0.346 nan 8.150 nan 0.000 0.500 143 P HA 0.212 nan 4.420 nan 0.000 0.262 143 P C 0.534 177.943 177.300 0.182 0.000 1.199 143 P CA 0.586 63.863 63.100 0.296 0.000 0.763 143 P CB 1.333 33.193 31.700 0.266 0.000 0.790 144 A N 3.653 126.508 122.820 0.057 0.000 1.970 144 A HA 0.275 4.599 4.320 0.006 0.000 0.204 144 A C 0.509 178.078 177.584 -0.025 0.000 1.325 144 A CA 0.986 53.019 52.037 -0.008 0.000 0.767 144 A CB 0.147 18.912 19.000 -0.391 0.000 0.949 144 A HN 0.397 nan 8.150 nan 0.000 0.481 145 V N 0.656 120.522 119.914 -0.079 0.000 2.925 145 V HA 0.516 4.640 4.120 0.006 0.000 0.311 145 V C -1.094 174.997 176.094 -0.004 0.000 1.104 145 V CA -0.515 61.751 62.300 -0.057 0.000 0.954 145 V CB 1.980 33.750 31.823 -0.089 0.000 1.022 145 V HN 0.546 nan 8.190 nan 0.000 0.427 146 I N 1.112 121.648 120.570 -0.057 0.000 2.689 146 I HA 0.973 5.147 4.170 0.006 0.000 0.299 146 I C -0.621 175.480 176.117 -0.027 0.000 1.059 146 I CA -0.433 60.797 61.300 -0.116 0.000 1.055 146 I CB 2.229 39.734 38.000 -0.825 0.000 1.243 146 I HN 0.863 nan 8.210 nan 0.000 0.425 147 E N 3.446 123.758 120.200 0.188 0.000 2.433 147 E HA 0.763 5.117 4.350 0.006 0.000 0.278 147 E C -1.469 175.382 176.600 0.418 0.000 0.976 147 E CA -0.956 55.600 56.400 0.259 0.000 0.793 147 E CB 2.165 32.032 29.700 0.278 0.000 1.311 147 E HN 0.719 nan 8.360 nan 0.000 0.460 148 S N 0.822 116.709 115.700 0.312 0.000 2.588 148 S HA 0.408 4.881 4.470 0.006 0.000 0.269 148 S C -1.146 173.517 174.600 0.104 0.000 1.157 148 S CA -0.845 57.518 58.200 0.272 0.000 0.824 148 S CB 0.919 64.281 63.200 0.270 0.000 1.126 148 S HN 0.548 nan 8.310 nan 0.000 0.464 149 L N 2.718 123.965 121.223 0.039 0.000 2.461 149 L HA 0.505 4.848 4.340 0.006 0.000 0.272 149 L C 0.136 176.920 176.870 -0.144 0.000 1.197 149 L CA -0.276 54.490 54.840 -0.124 0.000 0.836 149 L CB 0.911 42.876 42.059 -0.156 0.000 1.105 149 L HN 0.605 nan 8.230 nan 0.000 0.477 150 V N 0.463 120.236 119.914 -0.235 0.000 3.158 150 V HA 0.548 4.672 4.120 0.006 0.000 0.311 150 V C -0.440 175.477 176.094 -0.295 0.000 1.181 150 V CA -1.063 61.075 62.300 -0.270 0.000 1.054 150 V CB 2.004 33.602 31.823 -0.375 0.000 1.085 150 V HN 0.795 nan 8.190 nan 0.000 0.446 151 M N 1.983 121.420 119.600 -0.271 0.000 2.209 151 M HA 0.556 5.039 4.480 0.006 0.000 0.355 151 M C -1.895 174.252 176.300 -0.256 0.000 1.171 151 M CA -0.373 54.803 55.300 -0.208 0.000 1.069 151 M CB 0.957 33.468 32.600 -0.148 0.000 1.622 151 M HN 0.788 nan 8.290 nan 0.000 0.459 152 Y N 4.906 125.099 120.300 -0.177 0.000 2.330 152 Y HA 0.447 5.000 4.550 0.006 0.000 0.336 152 Y C -0.685 175.205 175.900 -0.017 0.000 1.036 152 Y CA -0.319 57.669 58.100 -0.187 0.000 1.125 152 Y CB 0.900 38.964 38.460 -0.660 0.000 1.194 152 Y HN 0.609 nan 8.280 nan 0.000 0.469 153 Y N 0.287 120.737 120.300 0.250 0.000 2.536 153 Y HA 0.536 5.090 4.550 0.006 0.000 0.347 153 Y C -0.865 175.282 175.900 0.412 0.000 1.000 153 Y CA -1.545 56.747 58.100 0.320 0.000 1.051 153 Y CB 1.247 39.786 38.460 0.131 0.000 1.259 153 Y HN 0.496 nan 8.280 nan 0.000 0.468 154 N N 2.662 121.534 118.700 0.287 0.000 2.408 154 N HA 0.131 4.874 4.740 0.006 0.000 0.257 154 N C 0.000 175.514 175.510 0.005 0.000 1.064 154 N CA -0.104 52.920 53.050 -0.044 0.000 0.952 154 N CB 1.269 39.625 38.487 -0.218 0.000 1.093 154 N HN 0.886 nan 8.380 nan 0.000 0.490 155 K N 1.688 122.018 120.400 -0.118 0.000 2.362 155 K HA -0.042 4.282 4.320 0.006 0.000 0.200 155 K C 0.242 176.848 176.600 0.010 0.000 1.046 155 K CA 0.838 57.103 56.287 -0.037 0.000 0.952 155 K CB 0.401 32.832 32.500 -0.115 0.000 0.753 155 K HN 0.504 nan 8.250 nan 0.000 0.466 156 D N 0.405 120.789 120.400 -0.027 0.000 2.347 156 D HA -0.044 4.599 4.640 0.006 0.000 0.215 156 D C 1.477 177.784 176.300 0.012 0.000 0.976 156 D CA 0.841 54.829 54.000 -0.020 0.000 0.884 156 D CB 0.267 41.035 40.800 -0.053 0.000 0.915 156 D HN 0.203 nan 8.370 nan 0.000 0.526 157 L N -0.348 120.907 121.223 0.055 0.000 2.537 157 L HA 0.152 4.495 4.340 0.006 0.000 0.224 157 L C 0.498 177.468 176.870 0.166 0.000 1.065 157 L CA 0.078 54.987 54.840 0.116 0.000 0.860 157 L CB 0.541 42.710 42.059 0.182 0.000 1.086 157 L HN -0.167 nan 8.230 nan 0.000 0.482 158 V N -4.644 115.377 119.914 0.178 0.000 2.789 158 V HA 0.465 4.588 4.120 0.006 0.000 0.311 158 V C 0.446 176.641 176.094 0.169 0.000 1.073 158 V CA -0.980 61.422 62.300 0.170 0.000 0.921 158 V CB 2.115 34.040 31.823 0.169 0.000 1.009 158 V HN -0.090 nan 8.190 nan 0.000 0.426 159 K N 0.733 121.199 120.400 0.109 0.000 2.103 159 K HA 0.135 4.459 4.320 0.006 0.000 0.204 159 K C 0.201 176.870 176.600 0.116 0.000 1.052 159 K CA 1.181 57.527 56.287 0.099 0.000 0.945 159 K CB -0.070 32.463 32.500 0.055 0.000 0.722 159 K HN 0.881 nan 8.250 nan 0.000 0.443 160 D N -0.326 120.096 120.400 0.038 0.000 2.575 160 D HA 0.297 4.941 4.640 0.006 0.000 0.236 160 D C -0.814 175.263 176.300 -0.372 0.000 1.075 160 D CA -0.538 53.415 54.000 -0.079 0.000 0.860 160 D CB 1.771 42.527 40.800 -0.072 0.000 1.475 160 D HN -0.042 nan 8.370 nan 0.000 0.474 161 A N 2.438 124.807 122.820 -0.753 0.000 2.566 161 A HA 0.282 4.605 4.320 0.006 0.000 0.245 161 A C -2.118 175.175 177.584 -0.484 0.000 1.056 161 A CA -0.510 50.882 52.037 -1.075 0.000 0.757 161 A CB -0.582 17.931 19.000 -0.812 0.000 0.979 161 A HN 0.251 nan 8.150 nan 0.000 0.508 162 P HA 0.054 nan 4.420 nan 0.000 0.264 162 P C 0.410 177.576 177.300 -0.222 0.000 1.193 162 P CA 0.148 63.095 63.100 -0.255 0.000 0.763 162 P CB 0.538 32.080 31.700 -0.263 0.000 0.810 163 K N 0.666 120.975 120.400 -0.152 0.000 2.314 163 K HA 0.073 4.396 4.320 0.006 0.000 0.198 163 K C 0.945 177.502 176.600 -0.071 0.000 1.045 163 K CA 0.930 57.153 56.287 -0.107 0.000 0.988 163 K CB 0.085 32.540 32.500 -0.074 0.000 0.783 163 K HN 0.594 nan 8.250 nan 0.000 0.484 164 T N -3.649 110.864 114.554 -0.070 0.000 2.865 164 T HA 0.336 4.690 4.350 0.006 0.000 0.294 164 T C 0.443 175.130 174.700 -0.021 0.000 1.119 164 T CA -0.793 61.310 62.100 0.005 0.000 1.007 164 T CB 0.683 69.573 68.868 0.037 0.000 1.225 164 T HN -0.141 nan 8.240 nan 0.000 0.515 165 F N 0.916 120.847 119.950 -0.033 0.000 2.234 165 F HA 0.157 4.688 4.527 0.007 0.000 0.299 165 F C 2.863 178.721 175.800 0.096 0.000 1.087 165 F CA 1.464 59.474 58.000 0.017 0.000 1.340 165 F CB -0.695 38.341 39.000 0.061 0.000 1.031 165 F HN 0.843 nan 8.300 nan 0.000 0.500 166 A N 0.038 122.985 122.820 0.211 0.000 1.883 166 A HA -0.237 4.087 4.320 0.006 0.000 0.217 166 A C 2.085 179.718 177.584 0.082 0.000 1.186 166 A CA 2.146 54.269 52.037 0.144 0.000 0.624 166 A CB -0.932 18.122 19.000 0.089 0.000 0.822 166 A HN 0.276 nan 8.150 nan 0.000 0.444 167 D N 0.069 120.481 120.400 0.019 0.000 2.133 167 D HA -0.170 4.474 4.640 0.006 0.000 0.195 167 D C 1.911 178.192 176.300 -0.032 0.000 0.997 167 D CA 1.382 55.369 54.000 -0.023 0.000 0.840 167 D CB -0.388 40.370 40.800 -0.070 0.000 0.947 167 D HN 0.495 nan 8.370 nan 0.000 0.452 168 L N 0.680 121.849 121.223 -0.091 0.000 2.093 168 L HA -0.131 4.212 4.340 0.006 0.000 0.208 168 L C 2.349 179.343 176.870 0.207 0.000 1.085 168 L CA 0.970 55.749 54.840 -0.102 0.000 0.755 168 L CB -0.371 41.367 42.059 -0.535 0.000 0.904 168 L HN 0.017 nan 8.230 nan 0.000 0.435 169 E N 0.212 120.574 120.200 0.271 0.000 2.051 169 E HA -0.207 4.147 4.350 0.006 0.000 0.192 169 E C 1.857 178.515 176.600 0.097 0.000 0.991 169 E CA 1.208 57.728 56.400 0.201 0.000 0.799 169 E CB -0.155 29.617 29.700 0.121 0.000 0.748 169 E HN 0.443 nan 8.360 nan 0.000 0.449 170 N N 0.708 119.453 118.700 0.076 0.000 2.272 170 N HA -0.127 4.617 4.740 0.006 0.000 0.185 170 N C 1.755 177.308 175.510 0.072 0.000 1.014 170 N CA 0.836 53.921 53.050 0.057 0.000 0.870 170 N CB -0.106 38.407 38.487 0.044 0.000 0.975 170 N HN 0.192 nan 8.380 nan 0.000 0.433 171 L N -0.283 120.979 121.223 0.063 0.000 2.313 171 L HA 0.101 4.444 4.340 0.006 0.000 0.214 171 L C 2.085 178.975 176.870 0.034 0.000 1.119 171 L CA 0.527 55.380 54.840 0.021 0.000 0.809 171 L CB -0.264 41.722 42.059 -0.121 0.000 0.933 171 L HN 0.048 nan 8.230 nan 0.000 0.449 172 A N -0.253 122.641 122.820 0.123 0.000 2.167 172 A HA -0.115 4.209 4.320 0.006 0.000 0.214 172 A C 2.267 179.931 177.584 0.133 0.000 1.151 172 A CA 0.961 53.102 52.037 0.174 0.000 0.735 172 A CB -0.155 18.974 19.000 0.215 0.000 0.802 172 A HN 0.190 nan 8.150 nan 0.000 0.467 173 K N 0.559 121.021 120.400 0.104 0.000 2.062 173 K HA -0.072 4.251 4.320 0.006 0.000 0.205 173 K C 0.461 177.137 176.600 0.126 0.000 1.051 173 K CA 0.701 57.040 56.287 0.086 0.000 0.941 173 K CB -0.026 32.510 32.500 0.061 0.000 0.719 173 K HN 0.427 nan 8.250 nan 0.000 0.440 174 D N -0.368 120.144 120.400 0.186 0.000 2.450 174 D HA -0.006 4.637 4.640 0.006 0.000 0.247 174 D C 0.830 177.265 176.300 0.226 0.000 1.162 174 D CA 0.710 54.839 54.000 0.215 0.000 0.879 174 D CB 1.348 42.336 40.800 0.313 0.000 1.163 174 D HN 0.316 nan 8.370 nan 0.000 0.472 175 S N 4.227 120.001 115.700 0.123 0.000 2.399 175 S HA -0.210 4.264 4.470 0.006 0.000 0.231 175 S C 1.597 176.231 174.600 0.058 0.000 1.022 175 S CA 1.478 59.732 58.200 0.090 0.000 0.983 175 S CB -0.427 62.803 63.200 0.049 0.000 0.803 175 S HN 0.682 nan 8.310 nan 0.000 0.480 176 K N -0.757 119.625 120.400 -0.029 0.000 2.574 176 K HA -0.024 4.300 4.320 0.006 0.000 0.193 176 K C 0.122 176.550 176.600 -0.287 0.000 1.035 176 K CA 0.858 57.033 56.287 -0.187 0.000 0.982 176 K CB -0.401 31.920 32.500 -0.298 0.000 0.795 176 K HN 0.535 nan 8.250 nan 0.000 0.491 177 Y N 0.514 120.861 120.300 0.077 0.000 2.500 177 Y HA 0.358 4.912 4.550 0.006 0.000 0.246 177 Y C 0.740 176.720 175.900 0.134 0.000 1.146 177 Y CA -0.593 57.569 58.100 0.103 0.000 1.230 177 Y CB 0.509 39.044 38.460 0.126 0.000 1.214 177 Y HN 0.122 nan 8.280 nan 0.000 0.526 178 A N 0.806 123.762 122.820 0.227 0.000 2.567 178 A HA 0.030 4.353 4.320 0.006 0.000 0.240 178 A C -0.459 177.258 177.584 0.221 0.000 1.053 178 A CA -0.071 52.090 52.037 0.207 0.000 0.755 178 A CB -0.461 18.616 19.000 0.129 0.000 0.978 178 A HN 0.328 nan 8.150 nan 0.000 0.507 179 F N 3.261 123.272 119.950 0.101 0.000 2.472 179 F HA 0.453 4.984 4.527 0.007 0.000 0.364 179 F C 0.720 176.554 175.800 0.057 0.000 1.090 179 F CA -0.498 57.548 58.000 0.076 0.000 1.188 179 F CB 0.483 39.532 39.000 0.083 0.000 1.105 179 F HN 0.707 nan 8.300 nan 0.000 0.536 180 A N 4.684 127.194 122.820 -0.518 0.000 2.396 180 A HA 0.534 4.858 4.320 0.006 0.000 0.279 180 A C 0.936 178.100 177.584 -0.700 0.000 1.165 180 A CA 0.594 52.362 52.037 -0.449 0.000 0.824 180 A CB -0.569 18.253 19.000 -0.297 0.000 1.100 180 A HN 1.579 nan 8.150 nan 0.000 0.516 181 G N 1.990 110.585 108.800 -0.340 0.000 3.345 181 G HA2 -0.003 3.961 3.960 0.006 0.000 0.199 181 G HA3 -0.003 3.961 3.960 0.006 0.000 0.199 181 G C -0.081 174.838 174.900 0.031 0.000 1.057 181 G CA 0.257 45.245 45.100 -0.186 0.000 0.865 181 G HN 1.134 nan 8.290 nan 0.000 0.449 182 E N -0.179 120.096 120.200 0.125 0.000 2.456 182 E HA 0.718 5.071 4.350 0.006 0.000 0.278 182 E C -1.991 174.713 176.600 0.172 0.000 1.034 182 E CA -0.905 55.597 56.400 0.169 0.000 0.846 182 E CB 2.084 31.919 29.700 0.225 0.000 1.460 182 E HN 0.012 nan 8.360 nan 0.000 0.463 183 D N -1.526 118.958 120.400 0.140 0.000 2.583 183 D HA 0.447 5.090 4.640 0.006 0.000 0.248 183 D C -1.312 175.054 176.300 0.109 0.000 1.209 183 D CA -0.491 53.586 54.000 0.128 0.000 0.848 183 D CB 2.103 42.957 40.800 0.089 0.000 1.431 183 D HN 0.581 nan 8.370 nan 0.000 0.436 184 G N 1.712 110.570 108.800 0.097 0.000 2.571 184 G HA2 0.463 4.426 3.960 0.006 0.000 0.327 184 G HA3 0.463 4.426 3.960 0.006 0.000 0.327 184 G C -0.491 174.490 174.900 0.135 0.000 1.008 184 G CA -0.430 44.734 45.100 0.107 0.000 1.136 184 G HN 0.066 nan 8.290 nan 0.000 0.444 185 K N 1.397 121.914 120.400 0.195 0.000 2.208 185 K HA 0.654 4.978 4.320 0.006 0.000 0.247 185 K C 0.248 177.018 176.600 0.283 0.000 0.953 185 K CA -0.588 55.841 56.287 0.237 0.000 0.837 185 K CB 1.865 34.515 32.500 0.249 0.000 1.131 185 K HN 0.525 nan 8.250 nan 0.000 0.431 186 T N -2.940 111.802 114.554 0.313 0.000 2.927 186 T HA 0.466 4.819 4.350 0.006 0.000 0.286 186 T C 0.681 175.543 174.700 0.269 0.000 1.040 186 T CA -0.684 61.613 62.100 0.328 0.000 1.010 186 T CB 1.333 70.404 68.868 0.338 0.000 1.177 186 T HN 0.554 nan 8.240 nan 0.000 0.546 187 T N -3.212 111.481 114.554 0.232 0.000 3.170 187 T HA 0.490 4.844 4.350 0.006 0.000 0.288 187 T C 1.895 176.629 174.700 0.057 0.000 0.992 187 T CA 0.139 62.279 62.100 0.068 0.000 0.909 187 T CB -0.212 68.724 68.868 0.112 0.000 1.133 187 T HN 0.771 nan 8.240 nan 0.000 0.530 188 A N 1.394 124.253 122.820 0.065 0.000 1.986 188 A HA 0.287 4.610 4.320 0.006 0.000 0.220 188 A C 0.583 178.119 177.584 -0.080 0.000 1.171 188 A CA 0.803 52.659 52.037 -0.301 0.000 0.640 188 A CB -0.450 18.281 19.000 -0.449 0.000 0.811 188 A HN 0.769 nan 8.150 nan 0.000 0.451 189 F N -1.283 118.588 119.950 -0.132 0.000 2.588 189 F HA 0.627 5.157 4.527 0.005 0.000 0.318 189 F C -1.605 173.947 175.800 -0.414 0.000 1.155 189 F CA -1.351 56.476 58.000 -0.288 0.000 0.967 189 F CB 1.112 39.860 39.000 -0.421 0.000 1.236 189 F HN -0.060 nan 8.300 nan 0.000 0.455 190 L N 5.770 126.160 121.223 -1.389 0.000 2.408 190 L HA 0.954 5.297 4.340 0.006 0.000 0.268 190 L C -0.822 175.045 176.870 -1.672 0.000 0.986 190 L CA -1.051 52.749 54.840 -1.732 0.000 0.820 190 L CB 1.964 43.307 42.059 -1.194 0.000 1.303 190 L HN 0.850 nan 8.230 nan 0.000 0.411 191 A N 0.768 122.565 122.820 -1.705 0.000 2.475 191 A HA 0.500 4.823 4.320 0.006 0.000 0.301 191 A C -1.174 175.968 177.584 -0.737 0.000 1.059 191 A CA -0.495 50.862 52.037 -1.133 0.000 0.710 191 A CB 1.677 19.763 19.000 -1.525 0.000 1.288 191 A HN 0.668 nan 8.150 nan 0.000 0.408 192 D N 1.966 122.165 120.400 -0.335 0.000 2.551 192 D HA 0.088 4.732 4.640 0.006 0.000 0.223 192 D C -0.397 176.031 176.300 0.212 0.000 1.144 192 D CA -0.073 53.823 54.000 -0.172 0.000 1.025 192 D CB -0.056 40.471 40.800 -0.455 0.000 1.085 192 D HN 0.521 nan 8.370 nan 0.000 0.506 193 W N 1.542 123.003 121.300 0.268 0.000 3.388 193 W HA 0.057 4.723 4.660 0.009 0.000 0.324 193 W C 1.653 178.299 176.519 0.212 0.000 1.250 193 W CA 0.054 57.620 57.345 0.368 0.000 1.809 193 W CB -0.504 29.293 29.460 0.562 0.000 1.083 193 W HN 0.319 nan 8.180 nan 0.000 0.685 194 T N -3.639 111.045 114.554 0.217 0.000 3.081 194 T HA 0.061 4.414 4.350 0.006 0.000 0.250 194 T C 0.463 175.135 174.700 -0.046 0.000 1.100 194 T CA -0.104 61.847 62.100 -0.249 0.000 1.038 194 T CB -0.046 68.266 68.868 -0.927 0.000 0.962 194 T HN 0.006 nan 8.240 nan 0.000 0.516 195 N N 0.360 119.173 118.700 0.188 0.000 2.414 195 N HA 0.336 5.080 4.740 0.006 0.000 0.256 195 N C 0.300 176.131 175.510 0.534 0.000 1.029 195 N CA -0.696 52.557 53.050 0.339 0.000 0.948 195 N CB 0.484 39.121 38.487 0.249 0.000 1.102 195 N HN 0.039 nan 8.380 nan 0.000 0.496 196 F N 4.000 124.206 119.950 0.427 0.000 2.126 196 F HA -0.191 4.341 4.527 0.008 0.000 0.299 196 F C 1.516 177.676 175.800 0.599 0.000 1.096 196 F CA 1.457 59.727 58.000 0.451 0.000 1.255 196 F CB -0.416 38.852 39.000 0.446 0.000 0.997 196 F HN 0.677 nan 8.300 nan 0.000 0.479 197 Y N -0.675 119.995 120.300 0.617 0.000 2.224 197 Y HA -0.292 4.261 4.550 0.005 0.000 0.289 197 Y C 2.117 178.290 175.900 0.454 0.000 1.146 197 Y CA 2.070 60.523 58.100 0.590 0.000 1.182 197 Y CB -0.823 38.026 38.460 0.649 0.000 0.983 197 Y HN 0.189 nan 8.280 nan 0.000 0.524 198 Y N -1.137 119.427 120.300 0.440 0.000 2.220 198 Y HA -0.175 4.378 4.550 0.005 0.000 0.291 198 Y C 2.446 178.603 175.900 0.428 0.000 1.129 198 Y CA 1.591 59.943 58.100 0.421 0.000 1.161 198 Y CB -0.345 38.395 38.460 0.467 0.000 0.997 198 Y HN -0.034 nan 8.280 nan 0.000 0.522 199 T N -0.831 114.004 114.554 0.469 0.000 3.055 199 T HA -0.155 4.198 4.350 0.006 0.000 0.265 199 T C 1.345 175.922 174.700 -0.204 0.000 1.111 199 T CA 0.550 62.743 62.100 0.156 0.000 1.118 199 T CB -0.475 68.464 68.868 0.119 0.000 0.909 199 T HN 0.351 nan 8.240 nan 0.000 0.501 200 Y N 2.582 122.584 120.300 -0.496 0.000 2.165 200 Y HA -0.081 4.471 4.550 0.004 0.000 0.286 200 Y C 2.459 177.912 175.900 -0.746 0.000 1.155 200 Y CA 1.273 58.868 58.100 -0.842 0.000 1.164 200 Y CB -0.827 36.777 38.460 -1.427 0.000 0.978 200 Y HN 0.204 nan 8.280 nan 0.000 0.513 201 G N 0.344 108.700 108.800 -0.741 0.000 2.469 201 G HA2 -0.326 3.638 3.960 0.006 0.000 0.219 201 G HA3 -0.326 3.638 3.960 0.006 0.000 0.219 201 G C 1.619 175.645 174.900 -1.457 0.000 1.150 201 G CA 1.153 45.592 45.100 -1.101 0.000 0.763 201 G HN 0.473 nan 8.290 nan 0.000 0.561 202 L N 0.472 120.820 121.223 -1.459 0.000 2.042 202 L HA 0.021 4.364 4.340 0.006 0.000 0.210 202 L C 2.684 179.113 176.870 -0.735 0.000 1.076 202 L CA 1.502 55.748 54.840 -0.990 0.000 0.749 202 L CB -0.389 41.220 42.059 -0.750 0.000 0.893 202 L HN 0.256 nan 8.230 nan 0.000 0.432 203 L N -0.818 119.984 121.223 -0.702 0.000 2.023 203 L HA -0.073 4.270 4.340 0.006 0.000 0.205 203 L C 2.706 179.210 176.870 -0.610 0.000 1.073 203 L CA 1.119 55.619 54.840 -0.567 0.000 0.745 203 L CB -1.193 40.585 42.059 -0.469 0.000 0.900 203 L HN 0.315 nan 8.230 nan 0.000 0.435 204 A N 0.640 122.929 122.820 -0.884 0.000 1.933 204 A HA -0.109 4.215 4.320 0.006 0.000 0.218 204 A C 2.377 179.678 177.584 -0.470 0.000 1.175 204 A CA 1.637 53.247 52.037 -0.711 0.000 0.628 204 A CB -1.294 17.122 19.000 -0.973 0.000 0.814 204 A HN 0.460 nan 8.150 nan 0.000 0.444 205 G N -0.513 107.969 108.800 -0.529 0.000 2.462 205 G HA2 -0.242 3.721 3.960 0.006 0.000 0.220 205 G HA3 -0.242 3.721 3.960 0.006 0.000 0.220 205 G C 1.329 176.036 174.900 -0.323 0.000 1.121 205 G CA 0.961 45.824 45.100 -0.395 0.000 0.758 205 G HN 0.532 nan 8.290 nan 0.000 0.559 206 N N 0.183 118.672 118.700 -0.351 0.000 2.353 206 N HA 0.090 4.834 4.740 0.006 0.000 0.185 206 N C 1.616 177.002 175.510 -0.206 0.000 1.098 206 N CA 0.970 53.855 53.050 -0.275 0.000 0.872 206 N CB 0.627 38.937 38.487 -0.294 0.000 0.970 206 N HN 0.422 nan 8.380 nan 0.000 0.467 207 G N -0.538 108.140 108.800 -0.204 0.000 2.273 207 G HA2 -0.101 3.863 3.960 0.006 0.000 0.162 207 G HA3 -0.101 3.863 3.960 0.006 0.000 0.162 207 G C 0.157 175.000 174.900 -0.094 0.000 1.006 207 G CA 0.021 45.050 45.100 -0.117 0.000 0.704 207 G HN 0.495 nan 8.290 nan 0.000 0.487 208 A N -0.084 122.613 122.820 -0.205 0.000 2.296 208 A HA 0.892 5.216 4.320 0.006 0.000 0.264 208 A C -0.171 177.347 177.584 -0.109 0.000 1.097 208 A CA 0.479 52.363 52.037 -0.255 0.000 0.811 208 A CB 0.336 19.153 19.000 -0.305 0.000 1.072 208 A HN 1.805 nan 8.150 nan 0.000 0.495 209 Y N -2.942 117.342 120.300 -0.028 0.000 2.565 209 Y HA 0.495 5.047 4.550 0.003 0.000 0.330 209 Y C 0.153 176.122 175.900 0.114 0.000 1.150 209 Y CA -1.043 57.122 58.100 0.107 0.000 1.055 209 Y CB 0.005 38.509 38.460 0.073 0.000 1.337 209 Y HN 0.301 nan 8.280 nan 0.000 0.457 210 V N 0.577 120.678 119.914 0.312 0.000 2.227 210 V HA -0.110 4.014 4.120 0.006 0.000 0.238 210 V C 0.131 176.116 176.094 -0.182 0.000 1.039 210 V CA 1.337 63.582 62.300 -0.091 0.000 0.990 210 V CB -0.498 31.184 31.823 -0.235 0.000 0.635 210 V HN 0.639 nan 8.190 nan 0.000 0.453 211 F N -0.438 119.680 119.950 0.280 0.000 2.492 211 F HA 0.701 5.228 4.527 -0.001 0.000 0.327 211 F C 0.858 176.754 175.800 0.160 0.000 1.079 211 F CA -0.892 57.241 58.000 0.221 0.000 0.967 211 F CB 0.652 39.708 39.000 0.093 0.000 1.169 211 F HN 0.159 nan 8.300 nan 0.000 0.472 212 G N 0.179 109.154 108.800 0.292 0.000 2.667 212 G HA2 0.350 4.314 3.960 0.006 0.000 0.250 212 G HA3 0.350 4.314 3.960 0.006 0.000 0.250 212 G C -0.540 174.352 174.900 -0.013 0.000 1.212 212 G CA -0.464 44.614 45.100 -0.038 0.000 0.874 212 G HN 0.637 nan 8.290 nan 0.000 0.561 213 Q N 0.075 119.825 119.800 -0.083 0.000 2.453 213 Q HA -0.206 4.138 4.340 0.006 0.000 0.330 213 Q C 0.164 176.152 176.000 -0.021 0.000 1.417 213 Q CA 0.921 56.695 55.803 -0.049 0.000 0.902 213 Q CB -2.268 26.456 28.738 -0.024 0.000 1.154 213 Q HN 0.889 nan 8.270 nan 0.000 0.395 214 N N -0.551 118.125 118.700 -0.040 0.000 2.689 214 N HA -0.229 4.514 4.740 0.006 0.000 0.263 214 N C 0.686 176.234 175.510 0.063 0.000 0.987 214 N CA 1.475 54.529 53.050 0.006 0.000 0.782 214 N CB -1.132 37.354 38.487 -0.002 0.000 0.903 214 N HN 1.051 nan 8.380 nan 0.000 0.547 215 G N -0.501 108.373 108.800 0.123 0.000 2.256 215 G HA2 -0.306 3.657 3.960 0.006 0.000 0.272 215 G HA3 -0.306 3.657 3.960 0.006 0.000 0.272 215 G C 0.779 175.762 174.900 0.137 0.000 1.076 215 G CA 0.679 45.909 45.100 0.218 0.000 0.882 215 G HN 0.450 nan 8.290 nan 0.000 0.497 216 K N -0.697 119.748 120.400 0.075 0.000 2.493 216 K HA 0.120 4.444 4.320 0.006 0.000 0.201 216 K C 0.319 176.872 176.600 -0.077 0.000 1.355 216 K CA -0.037 56.239 56.287 -0.018 0.000 0.953 216 K CB 0.331 32.826 32.500 -0.009 0.000 1.316 216 K HN 0.309 nan 8.250 nan 0.000 0.522 217 D N 1.640 122.031 120.400 -0.015 0.000 2.374 217 D HA 0.225 4.868 4.640 0.006 0.000 0.240 217 D C 0.597 176.875 176.300 -0.036 0.000 1.229 217 D CA -0.052 53.935 54.000 -0.021 0.000 0.895 217 D CB 1.285 42.103 40.800 0.030 0.000 1.046 217 D HN 0.132 nan 8.370 nan 0.000 0.498 218 A N 4.806 127.482 122.820 -0.239 0.000 2.168 218 A HA -0.068 4.255 4.320 0.006 0.000 0.215 218 A C 1.873 179.463 177.584 0.011 0.000 1.152 218 A CA 0.694 52.501 52.037 -0.383 0.000 0.716 218 A CB 0.016 18.720 19.000 -0.493 0.000 0.794 218 A HN 0.377 nan 8.150 nan 0.000 0.465 219 K N -0.057 120.366 120.400 0.038 0.000 2.361 219 K HA -0.013 4.311 4.320 0.006 0.000 0.196 219 K C -0.371 176.307 176.600 0.131 0.000 1.039 219 K CA 0.337 56.669 56.287 0.074 0.000 1.001 219 K CB 0.162 32.684 32.500 0.036 0.000 0.795 219 K HN 0.371 nan 8.250 nan 0.000 0.495 220 D N 1.069 121.587 120.400 0.195 0.000 2.477 220 D HA 0.230 4.873 4.640 0.006 0.000 0.239 220 D C -0.959 175.573 176.300 0.387 0.000 1.102 220 D CA -0.410 53.739 54.000 0.250 0.000 0.901 220 D CB 0.017 40.941 40.800 0.206 0.000 1.026 220 D HN -0.053 nan 8.370 nan 0.000 0.515 221 I N 2.073 122.792 120.570 0.249 0.000 2.339 221 I HA 0.376 4.550 4.170 0.006 0.000 0.290 221 I C 1.433 177.477 176.117 -0.122 0.000 0.994 221 I CA -0.767 60.594 61.300 0.102 0.000 1.191 221 I CB 2.228 40.243 38.000 0.024 0.000 1.343 221 I HN 0.431 nan 8.210 nan 0.000 0.458 222 G N 6.114 114.608 108.800 -0.511 0.000 3.605 222 G HA2 0.240 4.204 3.960 0.006 0.000 0.277 222 G HA3 0.240 4.204 3.960 0.006 0.000 0.277 222 G C 0.841 175.401 174.900 -0.567 0.000 1.093 222 G CA -0.174 44.328 45.100 -0.997 0.000 0.821 222 G HN 0.581 nan 8.290 nan 0.000 0.532 223 L N 0.314 121.350 121.223 -0.312 0.000 2.650 223 L HA 0.229 4.572 4.340 0.006 0.000 0.235 223 L C 1.968 178.748 176.870 -0.151 0.000 1.149 223 L CA 0.466 55.198 54.840 -0.180 0.000 0.887 223 L CB 0.379 42.367 42.059 -0.119 0.000 1.021 223 L HN 0.311 nan 8.230 nan 0.000 0.441 224 A N -0.651 122.068 122.820 -0.169 0.000 2.624 224 A HA 0.172 4.495 4.320 0.006 0.000 0.287 224 A C 0.370 177.879 177.584 -0.125 0.000 1.087 224 A CA -0.496 51.468 52.037 -0.122 0.000 0.964 224 A CB -0.243 18.704 19.000 -0.089 0.000 1.231 224 A HN 0.420 nan 8.150 nan 0.000 0.551 225 N N -0.326 118.271 118.700 -0.172 0.000 2.381 225 N HA 0.097 4.841 4.740 0.006 0.000 0.254 225 N C 0.087 175.527 175.510 -0.115 0.000 1.264 225 N CA 0.069 53.034 53.050 -0.141 0.000 0.942 225 N CB 0.485 38.870 38.487 -0.170 0.000 1.190 225 N HN -0.010 nan 8.380 nan 0.000 0.495 226 D N -0.145 120.204 120.400 -0.086 0.000 2.149 226 D HA -0.109 4.534 4.640 0.006 0.000 0.198 226 D C 1.768 178.011 176.300 -0.096 0.000 0.990 226 D CA 1.782 55.735 54.000 -0.077 0.000 0.839 226 D CB -0.836 39.929 40.800 -0.058 0.000 0.948 226 D HN 0.807 nan 8.370 nan 0.000 0.460 227 G N 0.182 108.914 108.800 -0.112 0.000 2.418 227 G HA2 -0.270 3.694 3.960 0.006 0.000 0.217 227 G HA3 -0.270 3.694 3.960 0.006 0.000 0.217 227 G C 1.720 176.517 174.900 -0.173 0.000 1.158 227 G CA 1.124 46.139 45.100 -0.143 0.000 0.771 227 G HN 0.333 nan 8.290 nan 0.000 0.545 228 S N -0.023 115.571 115.700 -0.178 0.000 2.383 228 S HA -0.116 4.358 4.470 0.006 0.000 0.229 228 S C 2.356 176.872 174.600 -0.139 0.000 1.030 228 S CA 1.219 59.312 58.200 -0.179 0.000 1.002 228 S CB -0.211 62.885 63.200 -0.173 0.000 0.829 228 S HN 0.169 nan 8.310 nan 0.000 0.467 229 I N 1.649 122.151 120.570 -0.113 0.000 2.233 229 I HA -0.072 4.102 4.170 0.006 0.000 0.243 229 I C 2.532 178.602 176.117 -0.078 0.000 1.093 229 I CA 1.228 62.478 61.300 -0.084 0.000 1.380 229 I CB -0.970 36.990 38.000 -0.067 0.000 1.067 229 I HN 0.376 nan 8.210 nan 0.000 0.413 230 V N -0.259 119.603 119.914 -0.087 0.000 2.427 230 V HA -0.073 4.051 4.120 0.006 0.000 0.248 230 V C 2.300 178.350 176.094 -0.073 0.000 1.051 230 V CA 1.940 64.199 62.300 -0.070 0.000 1.048 230 V CB -1.575 30.202 31.823 -0.077 0.000 0.666 230 V HN 0.369 nan 8.190 nan 0.000 0.456 231 G N 0.515 109.230 108.800 -0.143 0.000 2.459 231 G HA2 -0.235 3.728 3.960 0.006 0.000 0.217 231 G HA3 -0.235 3.728 3.960 0.006 0.000 0.217 231 G C 1.568 176.385 174.900 -0.137 0.000 1.183 231 G CA 1.422 46.404 45.100 -0.197 0.000 0.776 231 G HN 0.565 nan 8.290 nan 0.000 0.552 232 I N 0.922 121.423 120.570 -0.115 0.000 2.163 232 I HA -0.210 3.963 4.170 0.006 0.000 0.243 232 I C 2.591 178.690 176.117 -0.029 0.000 1.085 232 I CA 0.986 62.240 61.300 -0.076 0.000 1.347 232 I CB -0.256 37.709 38.000 -0.059 0.000 1.044 232 I HN 0.096 nan 8.210 nan 0.000 0.408 233 N N 0.106 118.796 118.700 -0.016 0.000 2.166 233 N HA -0.243 4.500 4.740 0.006 0.000 0.186 233 N C 1.847 177.372 175.510 0.025 0.000 1.019 233 N CA 1.398 54.449 53.050 0.002 0.000 0.856 233 N CB -0.405 38.081 38.487 -0.002 0.000 0.993 233 N HN 0.385 nan 8.380 nan 0.000 0.426 234 Y N 1.639 121.901 120.300 -0.063 0.000 2.181 234 Y HA -0.150 4.403 4.550 0.005 0.000 0.288 234 Y C 2.334 178.302 175.900 0.113 0.000 1.146 234 Y CA 1.605 59.696 58.100 -0.015 0.000 1.164 234 Y CB -0.403 38.002 38.460 -0.091 0.000 0.982 234 Y HN 0.071 nan 8.280 nan 0.000 0.515 235 A N 0.226 123.087 122.820 0.069 0.000 1.877 235 A HA -0.227 4.096 4.320 0.006 0.000 0.216 235 A C 2.304 180.082 177.584 0.324 0.000 1.186 235 A CA 1.927 54.089 52.037 0.209 0.000 0.620 235 A CB -0.791 18.267 19.000 0.098 0.000 0.822 235 A HN 0.477 nan 8.150 nan 0.000 0.443 236 K N -0.182 120.308 120.400 0.150 0.000 2.044 236 K HA -0.168 4.155 4.320 0.006 0.000 0.210 236 K C 2.288 178.907 176.600 0.032 0.000 1.049 236 K CA 1.729 58.079 56.287 0.105 0.000 0.927 236 K CB -0.252 32.263 32.500 0.024 0.000 0.713 236 K HN 0.446 nan 8.250 nan 0.000 0.443 237 S N -0.127 115.515 115.700 -0.098 0.000 2.402 237 S HA -0.170 4.304 4.470 0.006 0.000 0.233 237 S C 1.411 175.763 174.600 -0.413 0.000 1.030 237 S CA 1.489 59.529 58.200 -0.267 0.000 1.003 237 S CB -0.272 62.689 63.200 -0.398 0.000 0.813 237 S HN 0.418 nan 8.310 nan 0.000 0.477 238 W N 0.269 121.311 121.300 -0.430 0.000 2.408 238 W HA 0.026 4.689 4.660 0.005 0.000 0.311 238 W C 1.953 177.901 176.519 -0.952 0.000 1.190 238 W CA 0.490 57.340 57.345 -0.825 0.000 1.321 238 W CB -0.767 28.022 29.460 -1.119 0.000 1.143 238 W HN 0.267 nan 8.180 nan 0.000 0.501 239 Y N 0.653 120.746 120.300 -0.345 0.000 2.298 239 Y HA -0.262 4.292 4.550 0.007 0.000 0.287 239 Y C 2.108 178.019 175.900 0.019 0.000 1.164 239 Y CA 1.828 59.914 58.100 -0.024 0.000 1.229 239 Y CB -0.654 37.883 38.460 0.128 0.000 0.977 239 Y HN 0.066 nan 8.280 nan 0.000 0.538 240 E N -0.292 119.950 120.200 0.071 0.000 2.268 240 E HA -0.133 4.221 4.350 0.006 0.000 0.195 240 E C 1.345 177.954 176.600 0.015 0.000 0.995 240 E CA 0.760 57.183 56.400 0.038 0.000 0.836 240 E CB 0.087 29.778 29.700 -0.016 0.000 0.763 240 E HN 0.290 nan 8.360 nan 0.000 0.491 241 K N -0.472 119.894 120.400 -0.057 0.000 2.399 241 K HA 0.070 4.394 4.320 0.006 0.000 0.204 241 K C -0.527 176.190 176.600 0.195 0.000 1.023 241 K CA -0.031 56.256 56.287 0.000 0.000 1.127 241 K CB 0.633 33.055 32.500 -0.130 0.000 0.856 241 K HN 0.017 nan 8.250 nan 0.000 0.514 242 W N 2.099 123.429 121.300 0.051 0.000 2.578 242 W HA 0.336 5.000 4.660 0.006 0.000 0.346 242 W C -2.382 174.082 176.519 -0.091 0.000 1.075 242 W CA -3.275 54.043 57.345 -0.045 0.000 1.233 242 W CB 0.239 29.606 29.460 -0.155 0.000 1.358 242 W HN -0.202 nan 8.180 nan 0.000 0.574 243 P HA -0.063 nan 4.420 nan 0.000 0.264 243 P C 0.942 178.195 177.300 -0.078 0.000 1.183 243 P CA 0.479 63.378 63.100 -0.335 0.000 0.763 243 P CB 0.517 31.510 31.700 -1.179 0.000 0.807 244 K N 2.740 123.161 120.400 0.035 0.000 2.360 244 K HA -0.101 4.223 4.320 0.006 0.000 0.201 244 K C 1.835 178.498 176.600 0.105 0.000 1.046 244 K CA 1.635 57.993 56.287 0.118 0.000 0.945 244 K CB -1.067 31.509 32.500 0.126 0.000 0.750 244 K HN 0.492 nan 8.250 nan 0.000 0.464 245 G N 1.598 110.415 108.800 0.030 0.000 2.462 245 G HA2 -0.205 3.758 3.960 0.006 0.000 0.220 245 G HA3 -0.205 3.758 3.960 0.006 0.000 0.220 245 G C 1.461 176.389 174.900 0.047 0.000 1.121 245 G CA 0.550 45.668 45.100 0.029 0.000 0.758 245 G HN 0.188 nan 8.290 nan 0.000 0.559 246 M N 0.452 120.074 119.600 0.036 0.000 2.435 246 M HA -0.053 4.430 4.480 0.006 0.000 0.262 246 M C 2.162 178.673 176.300 0.352 0.000 1.065 246 M CA 0.946 56.312 55.300 0.110 0.000 1.076 246 M CB -0.659 31.974 32.600 0.056 0.000 1.403 246 M HN 0.403 nan 8.290 nan 0.000 0.454 247 Q N -0.530 119.465 119.800 0.325 0.000 2.320 247 Q HA 0.043 4.387 4.340 0.006 0.000 0.201 247 Q C 0.091 176.311 176.000 0.367 0.000 0.910 247 Q CA -0.313 55.694 55.803 0.338 0.000 0.946 247 Q CB 0.223 29.123 28.738 0.270 0.000 1.062 247 Q HN 0.303 nan 8.270 nan 0.000 0.503 248 D N 1.428 121.990 120.400 0.271 0.000 2.531 248 D HA -0.054 4.589 4.640 0.006 0.000 0.239 248 D C 0.600 177.086 176.300 0.309 0.000 1.144 248 D CA 0.523 54.650 54.000 0.211 0.000 0.869 248 D CB 1.205 42.084 40.800 0.132 0.000 1.160 248 D HN 0.130 nan 8.370 nan 0.000 0.484 249 T N 2.990 117.601 114.554 0.094 0.000 3.025 249 T HA -0.145 4.209 4.350 0.006 0.000 0.270 249 T C 1.138 175.855 174.700 0.028 0.000 1.126 249 T CA 1.133 63.120 62.100 -0.189 0.000 1.105 249 T CB 0.149 68.825 68.868 -0.321 0.000 0.884 249 T HN 0.645 nan 8.240 nan 0.000 0.522 250 E N 0.654 120.923 120.200 0.114 0.000 3.260 250 E HA 0.289 4.643 4.350 0.006 0.000 0.236 250 E C 1.334 178.002 176.600 0.113 0.000 1.120 250 E CA -0.446 56.018 56.400 0.107 0.000 0.889 250 E CB -0.332 29.394 29.700 0.044 0.000 3.210 250 E HN 0.100 nan 8.360 nan 0.000 0.577 251 G N 0.872 109.712 108.800 0.066 0.000 3.102 251 G HA2 0.327 4.291 3.960 0.006 0.000 0.264 251 G HA3 0.327 4.291 3.960 0.006 0.000 0.264 251 G C 0.658 175.575 174.900 0.029 0.000 0.788 251 G CA 0.419 45.541 45.100 0.038 0.000 2.029 251 G HN 0.435 nan 8.290 nan 0.000 0.608 252 A N 1.415 124.257 122.820 0.036 0.000 1.930 252 A HA 0.118 4.441 4.320 0.006 0.000 0.217 252 A C 2.653 180.189 177.584 -0.081 0.000 1.175 252 A CA 1.825 53.855 52.037 -0.013 0.000 0.627 252 A CB -0.625 18.379 19.000 0.007 0.000 0.815 252 A HN 0.650 nan 8.150 nan 0.000 0.443 253 G N 0.442 109.195 108.800 -0.079 0.000 2.513 253 G HA2 -0.351 3.613 3.960 0.006 0.000 0.219 253 G HA3 -0.351 3.613 3.960 0.006 0.000 0.219 253 G C 1.468 176.333 174.900 -0.057 0.000 1.160 253 G CA 1.155 46.201 45.100 -0.090 0.000 0.767 253 G HN 0.566 nan 8.290 nan 0.000 0.571 254 N N 0.310 118.991 118.700 -0.032 0.000 2.069 254 N HA -0.122 4.622 4.740 0.006 0.000 0.191 254 N C 2.171 177.670 175.510 -0.019 0.000 1.031 254 N CA 1.441 54.482 53.050 -0.015 0.000 0.852 254 N CB -0.371 38.114 38.487 -0.004 0.000 1.018 254 N HN 0.325 nan 8.380 nan 0.000 0.423 255 L N 1.614 122.813 121.223 -0.040 0.000 2.012 255 L HA -0.071 4.273 4.340 0.006 0.000 0.210 255 L C 2.112 178.928 176.870 -0.090 0.000 1.073 255 L CA 1.336 56.143 54.840 -0.056 0.000 0.748 255 L CB -0.582 41.426 42.059 -0.085 0.000 0.891 255 L HN 0.075 nan 8.230 nan 0.000 0.431 256 I N -0.606 119.875 120.570 -0.149 0.000 2.163 256 I HA -0.349 3.825 4.170 0.006 0.000 0.243 256 I C 2.676 178.757 176.117 -0.060 0.000 1.085 256 I CA 1.865 63.050 61.300 -0.193 0.000 1.347 256 I CB -0.421 37.416 38.000 -0.272 0.000 1.044 256 I HN 0.512 nan 8.210 nan 0.000 0.408 257 Q N 0.523 120.325 119.800 0.004 0.000 2.020 257 Q HA -0.213 4.130 4.340 0.006 0.000 0.202 257 Q C 2.144 178.226 176.000 0.137 0.000 0.982 257 Q CA 2.613 58.492 55.803 0.127 0.000 0.838 257 Q CB -0.088 28.700 28.738 0.085 0.000 0.899 257 Q HN 0.437 nan 8.270 nan 0.000 0.423 258 T N 1.228 115.821 114.554 0.065 0.000 2.635 258 T HA -0.211 4.143 4.350 0.006 0.000 0.267 258 T C 1.792 176.527 174.700 0.059 0.000 1.040 258 T CA 1.547 63.682 62.100 0.058 0.000 1.156 258 T CB -0.269 68.622 68.868 0.038 0.000 0.863 258 T HN 0.341 nan 8.240 nan 0.000 0.430 259 Q N -0.043 119.783 119.800 0.044 0.000 2.084 259 Q HA -0.017 4.327 4.340 0.006 0.000 0.202 259 Q C 2.101 178.132 176.000 0.053 0.000 0.978 259 Q CA 1.230 57.058 55.803 0.042 0.000 0.844 259 Q CB -0.690 28.047 28.738 -0.001 0.000 0.898 259 Q HN 0.532 nan 8.270 nan 0.000 0.426 260 F N 1.780 121.665 119.950 -0.108 0.000 2.146 260 F HA -0.177 4.354 4.527 0.007 0.000 0.298 260 F C 2.323 178.045 175.800 -0.130 0.000 1.096 260 F CA 1.430 59.323 58.000 -0.178 0.000 1.275 260 F CB 0.001 38.780 39.000 -0.368 0.000 1.008 260 F HN 0.111 nan 8.300 nan 0.000 0.480 261 Q N -0.160 119.662 119.800 0.036 0.000 2.079 261 Q HA -0.185 4.158 4.340 0.006 0.000 0.200 261 Q C 1.787 177.754 176.000 -0.056 0.000 0.974 261 Q CA 1.725 57.535 55.803 0.011 0.000 0.840 261 Q CB -0.303 28.503 28.738 0.114 0.000 0.898 261 Q HN 0.522 nan 8.270 nan 0.000 0.430 262 E N -0.385 119.795 120.200 -0.033 0.000 2.516 262 E HA 0.010 4.364 4.350 0.006 0.000 0.199 262 E C 0.592 177.148 176.600 -0.072 0.000 1.069 262 E CA 0.342 56.720 56.400 -0.037 0.000 0.876 262 E CB 0.128 29.825 29.700 -0.006 0.000 0.843 262 E HN 0.492 nan 8.360 nan 0.000 0.530 263 G N 2.185 110.901 108.800 -0.140 0.000 2.198 263 G HA2 -0.319 3.644 3.960 0.006 0.000 0.257 263 G HA3 -0.319 3.644 3.960 0.006 0.000 0.257 263 G C 0.704 175.559 174.900 -0.075 0.000 1.042 263 G CA 0.725 45.719 45.100 -0.177 0.000 0.791 263 G HN 0.192 nan 8.290 nan 0.000 0.502 264 K N -0.349 120.042 120.400 -0.016 0.000 2.356 264 K HA 0.243 4.566 4.320 0.006 0.000 0.195 264 K C 1.559 178.274 176.600 0.191 0.000 1.037 264 K CA 1.131 57.466 56.287 0.080 0.000 1.014 264 K CB 0.509 33.065 32.500 0.094 0.000 0.815 264 K HN 0.632 nan 8.250 nan 0.000 0.507 265 T N -3.100 111.535 114.554 0.134 0.000 2.885 265 T HA 0.613 4.967 4.350 0.006 0.000 0.285 265 T C 0.787 175.610 174.700 0.205 0.000 1.019 265 T CA -0.603 61.599 62.100 0.170 0.000 1.010 265 T CB 2.066 70.987 68.868 0.088 0.000 1.022 265 T HN -0.043 nan 8.240 nan 0.000 0.466 266 A N 2.295 125.205 122.820 0.150 0.000 1.984 266 A HA 0.741 5.064 4.320 0.006 0.000 0.214 266 A C 1.208 178.965 177.584 0.287 0.000 1.173 266 A CA 0.585 52.732 52.037 0.184 0.000 0.673 266 A CB -0.440 18.566 19.000 0.008 0.000 0.830 266 A HN 1.622 nan 8.150 nan 0.000 0.453 267 A N -0.557 122.393 122.820 0.218 0.000 2.566 267 A HA 0.638 4.962 4.320 0.006 0.000 0.297 267 A C -0.762 176.837 177.584 0.024 0.000 1.059 267 A CA -0.353 51.785 52.037 0.169 0.000 0.691 267 A CB 0.657 19.709 19.000 0.087 0.000 1.282 267 A HN 0.885 nan 8.150 nan 0.000 0.401 268 I N -1.230 119.230 120.570 -0.185 0.000 3.074 268 I HA 0.759 4.932 4.170 0.006 0.000 0.310 268 I C -1.059 174.957 176.117 -0.169 0.000 1.153 268 I CA -1.207 59.903 61.300 -0.316 0.000 0.993 268 I CB 2.122 39.806 38.000 -0.527 0.000 1.237 268 I HN 0.484 nan 8.210 nan 0.000 0.443 269 I N 2.535 123.008 120.570 -0.161 0.000 2.354 269 I HA 0.521 4.694 4.170 0.006 0.000 0.292 269 I C -0.785 175.349 176.117 0.029 0.000 0.989 269 I CA 0.112 61.366 61.300 -0.078 0.000 1.188 269 I CB 1.297 39.260 38.000 -0.061 0.000 1.342 269 I HN 0.632 nan 8.210 nan 0.000 0.457 270 D N 3.033 123.436 120.400 0.005 0.000 2.725 270 D HA 0.357 5.000 4.640 0.006 0.000 0.292 270 D C -0.594 175.541 176.300 -0.275 0.000 1.288 270 D CA -0.239 53.776 54.000 0.025 0.000 0.784 270 D CB 2.204 43.081 40.800 0.129 0.000 1.308 270 D HN 0.557 nan 8.370 nan 0.000 0.429 271 G N -0.036 108.258 108.800 -0.844 0.000 2.588 271 G HA2 0.439 4.403 3.960 0.006 0.000 0.281 271 G HA3 0.439 4.403 3.960 0.006 0.000 0.281 271 G C -1.935 172.396 174.900 -0.947 0.000 1.236 271 G CA -0.789 43.358 45.100 -1.589 0.000 0.969 271 G HN 0.258 nan 8.290 nan 0.000 0.504 272 P HA -0.021 nan 4.420 nan 0.000 0.225 272 P C 1.189 178.448 177.300 -0.068 0.000 1.156 272 P CA 0.799 63.813 63.100 -0.144 0.000 0.787 272 P CB 0.027 31.722 31.700 -0.009 0.000 0.802 273 W N -0.391 120.945 121.300 0.059 0.000 2.611 273 W HA 0.104 4.767 4.660 0.005 0.000 0.251 273 W C 1.139 177.594 176.519 -0.107 0.000 1.265 273 W CA 0.603 57.938 57.345 -0.017 0.000 1.295 273 W CB -1.176 28.276 29.460 -0.013 0.000 1.129 273 W HN -0.218 nan 8.180 nan 0.000 0.630 274 K N 0.938 121.163 120.400 -0.292 0.000 2.356 274 K HA 0.238 4.561 4.320 0.006 0.000 0.195 274 K C 2.155 178.264 176.600 -0.818 0.000 1.037 274 K CA 0.857 56.809 56.287 -0.558 0.000 1.014 274 K CB -0.605 31.466 32.500 -0.715 0.000 0.815 274 K HN 0.253 nan 8.250 nan 0.000 0.507 275 A N 1.676 124.273 122.820 -0.371 0.000 1.869 275 A HA -0.325 3.999 4.320 0.006 0.000 0.218 275 A C 2.298 179.767 177.584 -0.190 0.000 1.203 275 A CA 2.296 54.215 52.037 -0.197 0.000 0.638 275 A CB -0.604 18.454 19.000 0.097 0.000 0.831 275 A HN 0.290 nan 8.150 nan 0.000 0.450 276 Q N -0.529 119.192 119.800 -0.131 0.000 2.045 276 Q HA -0.142 4.202 4.340 0.006 0.000 0.206 276 Q C 2.167 178.087 176.000 -0.134 0.000 0.991 276 Q CA 2.699 58.456 55.803 -0.076 0.000 0.851 276 Q CB -0.762 27.939 28.738 -0.061 0.000 0.911 276 Q HN 0.625 nan 8.270 nan 0.000 0.418 277 A N -0.444 122.202 122.820 -0.290 0.000 1.927 277 A HA -0.229 4.095 4.320 0.006 0.000 0.220 277 A C 2.027 179.488 177.584 -0.206 0.000 1.185 277 A CA 1.969 53.819 52.037 -0.312 0.000 0.639 277 A CB -1.213 17.495 19.000 -0.487 0.000 0.820 277 A HN 0.562 nan 8.150 nan 0.000 0.451 278 F N -0.558 119.320 119.950 -0.120 0.000 2.206 278 F HA -0.080 4.450 4.527 0.006 0.000 0.298 278 F C 2.373 178.225 175.800 0.087 0.000 1.090 278 F CA 1.154 59.112 58.000 -0.070 0.000 1.323 278 F CB -0.185 38.644 39.000 -0.284 0.000 1.028 278 F HN 0.099 nan 8.300 nan 0.000 0.492 279 K N 0.745 121.314 120.400 0.281 0.000 2.001 279 K HA -0.213 4.111 4.320 0.006 0.000 0.214 279 K C 1.563 178.244 176.600 0.136 0.000 1.050 279 K CA 2.128 58.568 56.287 0.254 0.000 0.934 279 K CB -0.368 32.245 32.500 0.188 0.000 0.718 279 K HN 0.071 nan 8.250 nan 0.000 0.443 280 D N 0.277 120.722 120.400 0.076 0.000 2.133 280 D HA -0.188 4.456 4.640 0.006 0.000 0.192 280 D C 1.370 177.701 176.300 0.052 0.000 1.001 280 D CA 1.603 55.628 54.000 0.042 0.000 0.844 280 D CB -0.211 40.595 40.800 0.010 0.000 0.944 280 D HN 0.304 nan 8.370 nan 0.000 0.447 281 A N 0.183 123.051 122.820 0.079 0.000 2.261 281 A HA -0.037 4.287 4.320 0.006 0.000 0.208 281 A C 0.244 177.869 177.584 0.068 0.000 1.223 281 A CA 0.109 52.192 52.037 0.075 0.000 0.833 281 A CB -0.320 18.744 19.000 0.107 0.000 0.830 281 A HN 0.056 nan 8.150 nan 0.000 0.483 282 K N -0.914 119.531 120.400 0.075 0.000 3.071 282 K HA -0.151 4.173 4.320 0.006 0.000 0.262 282 K C -0.306 176.316 176.600 0.036 0.000 0.977 282 K CA 0.874 57.191 56.287 0.050 0.000 0.721 282 K CB -2.753 29.758 32.500 0.018 0.000 1.293 282 K HN 0.355 nan 8.250 nan 0.000 0.475 283 V N 0.898 120.864 119.914 0.086 0.000 2.546 283 V HA 0.107 4.231 4.120 0.006 0.000 0.284 283 V C 1.089 177.208 176.094 0.041 0.000 1.050 283 V CA -0.774 61.541 62.300 0.025 0.000 0.981 283 V CB 1.491 33.310 31.823 -0.007 0.000 0.990 283 V HN 0.236 nan 8.190 nan 0.000 0.474 284 N N 3.985 122.647 118.700 -0.064 0.000 3.050 284 N HA 0.135 4.878 4.740 0.006 0.000 0.289 284 N C -0.554 174.876 175.510 -0.134 0.000 1.209 284 N CA -0.368 52.613 53.050 -0.115 0.000 1.154 284 N CB -0.414 38.007 38.487 -0.111 0.000 1.444 284 N HN 0.670 nan 8.380 nan 0.000 0.529 285 Y N -0.569 119.670 120.300 -0.102 0.000 2.354 285 Y HA 0.821 5.375 4.550 0.006 0.000 0.322 285 Y C 0.632 176.408 175.900 -0.207 0.000 1.253 285 Y CA -1.293 56.745 58.100 -0.104 0.000 1.272 285 Y CB 0.700 39.241 38.460 0.135 0.000 1.255 285 Y HN 0.110 nan 8.280 nan 0.000 0.500 286 G N 0.495 109.110 108.800 -0.308 0.000 2.630 286 G HA2 0.609 4.573 3.960 0.006 0.000 0.296 286 G HA3 0.609 4.573 3.960 0.006 0.000 0.296 286 G C -2.035 172.900 174.900 0.059 0.000 1.285 286 G CA -1.190 43.707 45.100 -0.337 0.000 0.958 286 G HN 0.722 nan 8.290 nan 0.000 0.479 287 V N 0.145 120.164 119.914 0.175 0.000 2.483 287 V HA 0.793 4.917 4.120 0.006 0.000 0.297 287 V C 0.267 176.423 176.094 0.103 0.000 1.027 287 V CA -0.482 61.867 62.300 0.082 0.000 0.855 287 V CB 0.732 32.519 31.823 -0.061 0.000 0.995 287 V HN 1.247 nan 8.190 nan 0.000 0.424 288 A N 2.931 125.785 122.820 0.056 0.000 2.483 288 A HA 0.957 5.281 4.320 0.006 0.000 0.286 288 A C 0.198 177.739 177.584 -0.071 0.000 1.207 288 A CA -0.344 51.689 52.037 -0.006 0.000 0.764 288 A CB 1.498 20.473 19.000 -0.041 0.000 1.341 288 A HN 0.939 nan 8.150 nan 0.000 0.428 289 T N -0.308 114.210 114.554 -0.059 0.000 2.926 289 T HA 0.462 4.816 4.350 0.006 0.000 0.307 289 T C 0.316 174.966 174.700 -0.083 0.000 1.059 289 T CA -0.162 61.905 62.100 -0.056 0.000 1.122 289 T CB -0.320 68.534 68.868 -0.024 0.000 0.972 289 T HN 0.413 nan 8.240 nan 0.000 0.545 290 I N 3.728 124.247 120.570 -0.086 0.000 2.752 290 I HA 0.117 4.290 4.170 0.006 0.000 0.289 290 I C -1.856 174.242 176.117 -0.032 0.000 1.197 290 I CA -1.676 59.551 61.300 -0.122 0.000 1.432 290 I CB -0.200 37.670 38.000 -0.217 0.000 1.359 290 I HN 0.456 nan 8.210 nan 0.000 0.571 291 P HA -0.023 nan 4.420 nan 0.000 0.267 291 P C -0.170 177.256 177.300 0.210 0.000 1.201 291 P CA -0.193 62.889 63.100 -0.029 0.000 0.775 291 P CB 0.297 31.847 31.700 -0.250 0.000 0.854 292 T N 1.059 115.707 114.554 0.156 0.000 2.913 292 T HA 0.324 4.677 4.350 0.006 0.000 0.297 292 T C 0.365 175.186 174.700 0.202 0.000 1.029 292 T CA -0.664 61.526 62.100 0.150 0.000 1.104 292 T CB -0.116 68.785 68.868 0.055 0.000 0.964 292 T HN 0.109 nan 8.240 nan 0.000 0.532 293 L N 4.029 125.274 121.223 0.037 0.000 2.476 293 L HA 0.228 4.572 4.340 0.006 0.000 0.264 293 L C -1.099 175.694 176.870 -0.128 0.000 1.224 293 L CA -1.980 52.745 54.840 -0.192 0.000 0.821 293 L CB 0.163 42.007 42.059 -0.360 0.000 1.101 293 L HN 0.524 nan 8.230 nan 0.000 0.488 294 P HA -0.134 nan 4.420 nan 0.000 0.219 294 P C 0.722 177.961 177.300 -0.102 0.000 1.146 294 P CA 1.051 64.090 63.100 -0.101 0.000 0.808 294 P CB -0.096 31.532 31.700 -0.120 0.000 0.779 295 N N -0.765 117.844 118.700 -0.152 0.000 2.550 295 N HA -0.004 4.740 4.740 0.006 0.000 0.186 295 N C 1.319 176.775 175.510 -0.090 0.000 1.110 295 N CA 1.220 54.199 53.050 -0.120 0.000 0.912 295 N CB -1.195 37.203 38.487 -0.148 0.000 0.968 295 N HN 0.203 nan 8.380 nan 0.000 0.448 296 G N -1.048 107.704 108.800 -0.080 0.000 2.175 296 G HA2 -0.255 3.708 3.960 0.006 0.000 0.244 296 G HA3 -0.255 3.708 3.960 0.006 0.000 0.244 296 G C -0.182 174.685 174.900 -0.056 0.000 0.982 296 G CA 0.161 45.230 45.100 -0.052 0.000 0.641 296 G HN 0.383 nan 8.290 nan 0.000 0.527 297 K N 0.873 121.223 120.400 -0.084 0.000 2.098 297 K HA 0.449 4.772 4.320 0.006 0.000 0.261 297 K C 0.500 177.058 176.600 -0.070 0.000 0.987 297 K CA -0.589 55.647 56.287 -0.086 0.000 0.916 297 K CB 0.999 33.426 32.500 -0.122 0.000 1.039 297 K HN 0.252 nan 8.250 nan 0.000 0.455 298 E N 0.891 121.063 120.200 -0.047 0.000 2.392 298 E HA -0.031 4.322 4.350 0.006 0.000 0.259 298 E C -0.492 176.104 176.600 -0.006 0.000 1.108 298 E CA -0.131 56.270 56.400 0.001 0.000 0.916 298 E CB 0.337 30.040 29.700 0.005 0.000 0.989 298 E HN 0.345 nan 8.360 nan 0.000 0.432 299 Y N 0.932 121.196 120.300 -0.059 0.000 2.680 299 Y HA 0.119 4.674 4.550 0.008 0.000 0.356 299 Y C 0.440 176.271 175.900 -0.115 0.000 1.122 299 Y CA -0.226 57.826 58.100 -0.080 0.000 1.509 299 Y CB 0.012 38.489 38.460 0.028 0.000 1.245 299 Y HN 0.455 nan 8.280 nan 0.000 0.513 300 A N 6.233 128.897 122.820 -0.260 0.000 3.052 300 A HA 0.482 4.806 4.320 0.006 0.000 0.266 300 A C 0.879 178.331 177.584 -0.221 0.000 1.855 300 A CA 0.213 52.117 52.037 -0.222 0.000 1.473 300 A CB -1.380 17.448 19.000 -0.287 0.000 1.038 300 A HN 0.854 nan 8.150 nan 0.000 0.619 301 A N 0.813 123.600 122.820 -0.056 0.000 2.366 301 A HA 0.546 4.869 4.320 0.006 0.000 0.250 301 A C -0.091 177.455 177.584 -0.064 0.000 1.099 301 A CA -0.245 51.753 52.037 -0.065 0.000 0.794 301 A CB -0.101 18.931 19.000 0.054 0.000 1.056 301 A HN 0.495 nan 8.150 nan 0.000 0.499 302 F N 0.311 120.230 119.950 -0.052 0.000 2.529 302 F HA 0.380 4.910 4.527 0.004 0.000 0.365 302 F C 1.430 177.262 175.800 0.054 0.000 1.102 302 F CA 0.319 58.298 58.000 -0.034 0.000 1.271 302 F CB 0.429 39.395 39.000 -0.057 0.000 1.120 302 F HN 0.553 nan 8.300 nan 0.000 0.579 303 G N 2.456 111.408 108.800 0.253 0.000 2.365 303 G HA2 0.464 4.428 3.960 0.006 0.000 0.293 303 G HA3 0.464 4.428 3.960 0.006 0.000 0.293 303 G C 0.307 175.480 174.900 0.455 0.000 1.128 303 G CA -0.162 45.046 45.100 0.181 0.000 0.971 303 G HN 0.954 nan 8.290 nan 0.000 0.422 304 G N 0.456 109.613 108.800 0.595 0.000 2.543 304 G HA2 0.860 4.824 3.960 0.006 0.000 0.267 304 G HA3 0.860 4.824 3.960 0.006 0.000 0.267 304 G C 0.422 175.677 174.900 0.592 0.000 1.406 304 G CA -0.041 45.390 45.100 0.552 0.000 1.048 304 G HN 1.794 nan 8.290 nan 0.000 0.548 305 G N -1.639 107.343 108.800 0.304 0.000 2.384 305 G HA2 0.228 4.192 3.960 0.006 0.000 0.668 305 G HA3 0.228 4.192 3.960 0.006 0.000 0.668 305 G C -1.044 173.522 174.900 -0.556 0.000 1.280 305 G CA -0.434 44.691 45.100 0.042 0.000 0.992 305 G HN 0.686 nan 8.290 nan 0.000 0.512 306 K N -0.711 119.251 120.400 -0.732 0.000 2.443 306 K HA 0.822 5.145 4.320 0.006 0.000 0.251 306 K C -0.249 175.890 176.600 -0.767 0.000 0.972 306 K CA -0.246 55.571 56.287 -0.783 0.000 0.833 306 K CB 2.429 34.640 32.500 -0.482 0.000 1.317 306 K HN 1.313 nan 8.250 nan 0.000 0.441 307 A N 0.985 123.474 122.820 -0.551 0.000 2.401 307 A HA 0.572 4.895 4.320 0.006 0.000 0.310 307 A C -1.835 175.590 177.584 -0.264 0.000 1.075 307 A CA -0.703 51.192 52.037 -0.236 0.000 0.746 307 A CB 0.503 19.532 19.000 0.049 0.000 1.277 307 A HN 0.696 nan 8.150 nan 0.000 0.425 308 W N 1.705 122.986 121.300 -0.032 0.000 2.356 308 W HA 0.452 5.116 4.660 0.006 0.000 0.311 308 W C 0.342 176.868 176.519 0.012 0.000 1.328 308 W CA -0.023 57.302 57.345 -0.033 0.000 1.251 308 W CB 1.353 30.776 29.460 -0.061 0.000 1.280 308 W HN 0.665 nan 8.180 nan 0.000 0.524 309 V N 2.457 122.530 119.914 0.265 0.000 3.001 309 V HA 0.694 4.817 4.120 0.006 0.000 0.314 309 V C -0.719 175.484 176.094 0.182 0.000 1.099 309 V CA -1.573 60.842 62.300 0.191 0.000 0.989 309 V CB 2.022 33.926 31.823 0.134 0.000 1.040 309 V HN 0.405 nan 8.190 nan 0.000 0.434 310 I N 2.870 123.533 120.570 0.154 0.000 2.382 310 I HA 0.493 4.667 4.170 0.006 0.000 0.286 310 I C -2.491 173.692 176.117 0.110 0.000 1.002 310 I CA -2.186 59.191 61.300 0.129 0.000 1.135 310 I CB 1.990 40.059 38.000 0.115 0.000 1.288 310 I HN 0.432 nan 8.210 nan 0.000 0.448 311 P HA -0.078 nan 4.420 nan 0.000 0.266 311 P C 0.130 177.467 177.300 0.063 0.000 1.193 311 P CA 0.004 63.139 63.100 0.057 0.000 0.770 311 P CB 0.548 32.267 31.700 0.033 0.000 0.836 312 Q N 2.722 122.556 119.800 0.056 0.000 2.230 312 Q HA -0.040 4.303 4.340 0.006 0.000 0.202 312 Q C 1.115 177.143 176.000 0.046 0.000 0.963 312 Q CA 1.846 57.687 55.803 0.063 0.000 0.866 312 Q CB -0.816 27.960 28.738 0.064 0.000 0.931 312 Q HN 0.334 nan 8.270 nan 0.000 0.452 313 A N 1.264 124.104 122.820 0.032 0.000 2.640 313 A HA 0.458 4.781 4.320 0.006 0.000 0.282 313 A C 0.278 177.877 177.584 0.025 0.000 1.357 313 A CA -0.145 51.906 52.037 0.024 0.000 0.946 313 A CB -0.592 18.417 19.000 0.014 0.000 1.065 313 A HN 0.351 nan 8.150 nan 0.000 0.541 314 V N -1.922 118.012 119.914 0.033 0.000 2.999 314 V HA 0.107 4.230 4.120 0.006 0.000 0.307 314 V C 1.185 177.296 176.094 0.028 0.000 1.084 314 V CA 0.300 62.620 62.300 0.034 0.000 1.155 314 V CB 0.271 32.123 31.823 0.047 0.000 0.975 314 V HN 0.636 nan 8.190 nan 0.000 0.490 315 K N 1.329 121.743 120.400 0.023 0.000 2.365 315 K HA 0.029 4.353 4.320 0.006 0.000 0.199 315 K C 0.778 177.389 176.600 0.019 0.000 1.045 315 K CA 1.338 57.635 56.287 0.017 0.000 0.962 315 K CB -0.150 32.357 32.500 0.012 0.000 0.759 315 K HN 0.699 nan 8.250 nan 0.000 0.469 316 N N 0.463 119.178 118.700 0.025 0.000 2.793 316 N HA 0.022 4.766 4.740 0.006 0.000 0.251 316 N C -0.231 175.301 175.510 0.037 0.000 1.308 316 N CA -0.362 52.704 53.050 0.026 0.000 0.781 316 N CB 1.111 39.611 38.487 0.021 0.000 1.439 316 N HN 0.103 nan 8.380 nan 0.000 0.562 317 L N 3.121 124.366 121.223 0.037 0.000 2.127 317 L HA -0.017 4.327 4.340 0.006 0.000 0.211 317 L C 1.725 178.623 176.870 0.047 0.000 1.089 317 L CA 2.050 56.916 54.840 0.044 0.000 0.757 317 L CB -0.039 42.044 42.059 0.040 0.000 0.899 317 L HN 0.536 nan 8.230 nan 0.000 0.434 318 E N -0.488 119.737 120.200 0.041 0.000 2.072 318 E HA -0.184 4.169 4.350 0.006 0.000 0.191 318 E C 2.181 178.817 176.600 0.061 0.000 0.985 318 E CA 1.063 57.490 56.400 0.045 0.000 0.801 318 E CB -0.279 29.442 29.700 0.035 0.000 0.750 318 E HN 0.673 nan 8.360 nan 0.000 0.452 319 A N 1.144 123.999 122.820 0.058 0.000 1.877 319 A HA -0.192 4.131 4.320 0.006 0.000 0.216 319 A C 2.397 180.044 177.584 0.104 0.000 1.186 319 A CA 1.707 53.789 52.037 0.074 0.000 0.620 319 A CB -0.545 18.483 19.000 0.048 0.000 0.822 319 A HN 0.103 nan 8.150 nan 0.000 0.443 320 S N -0.793 114.960 115.700 0.090 0.000 2.351 320 S HA -0.234 4.239 4.470 0.006 0.000 0.220 320 S C 2.187 176.852 174.600 0.109 0.000 1.035 320 S CA 1.761 60.028 58.200 0.112 0.000 1.031 320 S CB -0.402 62.854 63.200 0.094 0.000 0.928 320 S HN 0.679 nan 8.310 nan 0.000 0.433 321 Q N 1.718 121.568 119.800 0.083 0.000 2.133 321 Q HA -0.169 4.174 4.340 0.006 0.000 0.208 321 Q C 1.960 178.005 176.000 0.074 0.000 0.991 321 Q CA 1.760 57.603 55.803 0.066 0.000 0.867 321 Q CB -0.319 28.452 28.738 0.055 0.000 0.911 321 Q HN 0.228 nan 8.270 nan 0.000 0.417 322 K N -0.889 119.577 120.400 0.109 0.000 2.057 322 K HA -0.139 4.185 4.320 0.006 0.000 0.207 322 K C 1.938 178.647 176.600 0.181 0.000 1.049 322 K CA 1.371 57.752 56.287 0.156 0.000 0.931 322 K CB -0.425 32.190 32.500 0.191 0.000 0.714 322 K HN 0.329 nan 8.250 nan 0.000 0.440 323 F N 1.138 121.037 119.950 -0.085 0.000 2.293 323 F HA -0.098 4.433 4.527 0.006 0.000 0.297 323 F C 1.896 177.541 175.800 -0.258 0.000 1.089 323 F CA 0.555 58.331 58.000 -0.374 0.000 1.377 323 F CB -0.203 38.500 39.000 -0.494 0.000 1.051 323 F HN -0.289 nan 8.300 nan 0.000 0.511 324 V N 0.351 120.112 119.914 -0.255 0.000 2.427 324 V HA -0.261 3.863 4.120 0.006 0.000 0.248 324 V C 2.062 178.029 176.094 -0.212 0.000 1.051 324 V CA 2.050 64.162 62.300 -0.314 0.000 1.048 324 V CB -0.727 31.051 31.823 -0.075 0.000 0.666 324 V HN 0.191 nan 8.190 nan 0.000 0.456 325 D N -0.195 120.162 120.400 -0.071 0.000 2.104 325 D HA -0.196 4.447 4.640 0.006 0.000 0.194 325 D C 1.859 178.149 176.300 -0.017 0.000 0.994 325 D CA 1.339 55.335 54.000 -0.008 0.000 0.830 325 D CB -0.383 40.453 40.800 0.061 0.000 0.959 325 D HN 0.445 nan 8.370 nan 0.000 0.452 326 F N 0.973 120.815 119.950 -0.180 0.000 2.216 326 F HA -0.086 4.445 4.527 0.006 0.000 0.300 326 F C 2.040 177.647 175.800 -0.323 0.000 1.085 326 F CA 0.951 58.840 58.000 -0.185 0.000 1.326 326 F CB -0.136 38.781 39.000 -0.137 0.000 1.027 326 F HN -0.091 nan 8.300 nan 0.000 0.497 327 L N -0.302 120.593 121.223 -0.546 0.000 2.093 327 L HA -0.136 4.208 4.340 0.006 0.000 0.208 327 L C 2.214 178.910 176.870 -0.290 0.000 1.085 327 L CA 1.215 55.663 54.840 -0.654 0.000 0.755 327 L CB -0.617 40.695 42.059 -1.245 0.000 0.904 327 L HN 0.188 nan 8.230 nan 0.000 0.435 328 V N -3.448 116.365 119.914 -0.168 0.000 3.649 328 V HA 0.343 4.467 4.120 0.006 0.000 0.275 328 V C 1.120 177.184 176.094 -0.050 0.000 1.281 328 V CA -0.111 62.180 62.300 -0.015 0.000 1.143 328 V CB -0.992 30.870 31.823 0.065 0.000 0.892 328 V HN 0.167 nan 8.190 nan 0.000 0.441 329 A N 0.974 123.719 122.820 -0.125 0.000 2.477 329 A HA 0.379 4.702 4.320 0.006 0.000 0.246 329 A C 1.562 179.072 177.584 -0.122 0.000 1.078 329 A CA 0.734 52.703 52.037 -0.114 0.000 0.770 329 A CB 0.025 18.942 19.000 -0.140 0.000 1.011 329 A HN 0.438 nan 8.150 nan 0.000 0.494 330 T N 1.300 115.808 114.554 -0.077 0.000 2.653 330 T HA -0.210 4.144 4.350 0.006 0.000 0.267 330 T C 1.724 176.358 174.700 -0.110 0.000 1.037 330 T CA 2.092 64.149 62.100 -0.073 0.000 1.159 330 T CB -0.216 68.618 68.868 -0.056 0.000 0.859 330 T HN 0.748 nan 8.240 nan 0.000 0.449 331 E N 0.642 120.760 120.200 -0.136 0.000 2.031 331 E HA -0.126 4.228 4.350 0.006 0.000 0.193 331 E C 2.513 179.036 176.600 -0.129 0.000 0.994 331 E CA 1.290 57.602 56.400 -0.147 0.000 0.800 331 E CB -0.272 29.352 29.700 -0.128 0.000 0.752 331 E HN 0.464 nan 8.360 nan 0.000 0.447 332 Q N 0.403 120.085 119.800 -0.196 0.000 2.084 332 Q HA -0.122 4.222 4.340 0.006 0.000 0.202 332 Q C 2.130 178.189 176.000 0.099 0.000 0.978 332 Q CA 1.145 56.883 55.803 -0.107 0.000 0.844 332 Q CB -0.228 28.309 28.738 -0.336 0.000 0.898 332 Q HN 0.229 nan 8.270 nan 0.000 0.426 333 Q N 0.335 120.152 119.800 0.028 0.000 2.084 333 Q HA -0.131 4.213 4.340 0.006 0.000 0.202 333 Q C 1.917 177.973 176.000 0.093 0.000 0.978 333 Q CA 1.197 57.045 55.803 0.076 0.000 0.844 333 Q CB -0.092 28.670 28.738 0.040 0.000 0.898 333 Q HN 0.394 nan 8.270 nan 0.000 0.426 334 K N -0.134 120.273 120.400 0.011 0.000 2.103 334 K HA -0.110 4.213 4.320 0.006 0.000 0.207 334 K C 2.116 178.793 176.600 0.129 0.000 1.048 334 K CA 1.225 57.485 56.287 -0.045 0.000 0.930 334 K CB 0.009 32.247 32.500 -0.436 0.000 0.716 334 K HN 0.003 nan 8.250 nan 0.000 0.444 335 V N 1.324 121.317 119.914 0.131 0.000 2.453 335 V HA -0.197 3.927 4.120 0.006 0.000 0.247 335 V C 2.076 178.360 176.094 0.317 0.000 1.048 335 V CA 1.092 63.530 62.300 0.230 0.000 1.049 335 V CB -0.323 31.636 31.823 0.227 0.000 0.672 335 V HN 0.258 nan 8.190 nan 0.000 0.457 336 L N -0.207 121.174 121.223 0.263 0.000 2.012 336 L HA -0.233 4.111 4.340 0.006 0.000 0.210 336 L C 2.335 179.221 176.870 0.027 0.000 1.073 336 L CA 2.331 57.097 54.840 -0.123 0.000 0.748 336 L CB -0.869 41.056 42.059 -0.224 0.000 0.891 336 L HN 0.453 nan 8.230 nan 0.000 0.431 337 Y N 0.482 120.806 120.300 0.040 0.000 2.145 337 Y HA -0.264 4.289 4.550 0.006 0.000 0.286 337 Y C 2.294 178.248 175.900 0.091 0.000 1.145 337 Y CA 2.051 60.191 58.100 0.067 0.000 1.148 337 Y CB -0.531 38.005 38.460 0.126 0.000 0.981 337 Y HN 0.325 nan 8.280 nan 0.000 0.507 338 D N 0.186 120.686 120.400 0.167 0.000 2.172 338 D HA -0.200 4.444 4.640 0.006 0.000 0.196 338 D C 1.730 178.021 176.300 -0.015 0.000 0.999 338 D CA 1.792 55.837 54.000 0.075 0.000 0.856 338 D CB -0.145 40.774 40.800 0.199 0.000 0.934 338 D HN 0.434 nan 8.370 nan 0.000 0.453 339 K N -1.156 119.262 120.400 0.030 0.000 2.354 339 K HA 0.079 4.403 4.320 0.006 0.000 0.194 339 K C 1.332 177.907 176.600 -0.042 0.000 1.038 339 K CA 0.754 57.064 56.287 0.039 0.000 1.052 339 K CB 0.911 33.517 32.500 0.177 0.000 0.861 339 K HN 0.192 nan 8.250 nan 0.000 0.535 340 T N -4.224 110.263 114.554 -0.110 0.000 3.092 340 T HA 0.090 4.444 4.350 0.006 0.000 0.273 340 T C 0.525 175.129 174.700 -0.161 0.000 0.898 340 T CA 0.137 62.148 62.100 -0.149 0.000 0.868 340 T CB -0.050 68.705 68.868 -0.188 0.000 1.228 340 T HN 0.209 nan 8.240 nan 0.000 0.555 341 N N 0.810 119.351 118.700 -0.264 0.000 2.936 341 N HA -0.162 4.581 4.740 0.006 0.000 0.236 341 N C -0.712 174.806 175.510 0.014 0.000 0.930 341 N CA 0.986 53.843 53.050 -0.322 0.000 0.966 341 N CB -1.047 37.330 38.487 -0.182 0.000 1.090 341 N HN 0.682 nan 8.380 nan 0.000 0.592 342 E N 0.683 120.917 120.200 0.056 0.000 2.376 342 E HA 0.088 4.441 4.350 0.006 0.000 0.266 342 E C -0.076 176.666 176.600 0.237 0.000 1.009 342 E CA -0.081 56.389 56.400 0.118 0.000 0.902 342 E CB 0.749 30.478 29.700 0.047 0.000 0.972 342 E HN 0.205 nan 8.360 nan 0.000 0.439 343 I N 6.127 126.789 120.570 0.152 0.000 2.505 343 I HA 0.037 4.210 4.170 0.006 0.000 0.287 343 I C -2.142 173.973 176.117 -0.004 0.000 1.104 343 I CA -1.643 59.693 61.300 0.059 0.000 1.387 343 I CB 0.156 38.146 38.000 -0.017 0.000 1.404 343 I HN 0.229 nan 8.210 nan 0.000 0.528 344 P HA 0.089 nan 4.420 nan 0.000 0.271 344 P C -0.009 177.265 177.300 -0.044 0.000 1.216 344 P CA -0.124 62.974 63.100 -0.003 0.000 0.776 344 P CB 1.045 32.757 31.700 0.021 0.000 0.881 345 A N 3.449 126.265 122.820 -0.007 0.000 1.898 345 A HA -0.083 4.241 4.320 0.006 0.000 0.214 345 A C 1.180 178.773 177.584 0.014 0.000 1.183 345 A CA 0.568 52.605 52.037 -0.000 0.000 0.622 345 A CB -0.952 18.103 19.000 0.091 0.000 0.824 345 A HN 0.673 nan 8.150 nan 0.000 0.444 346 N N 1.593 120.312 118.700 0.033 0.000 2.374 346 N HA -0.075 4.669 4.740 0.006 0.000 0.269 346 N C 1.174 176.692 175.510 0.013 0.000 1.310 346 N CA 1.150 54.217 53.050 0.027 0.000 0.877 346 N CB 0.683 39.185 38.487 0.025 0.000 1.096 346 N HN 0.450 nan 8.380 nan 0.000 0.484 347 T N 1.319 115.882 114.554 0.016 0.000 2.881 347 T HA -0.135 4.218 4.350 0.006 0.000 0.270 347 T C 1.340 176.047 174.700 0.012 0.000 1.068 347 T CA 1.131 63.238 62.100 0.012 0.000 1.131 347 T CB -0.051 68.830 68.868 0.022 0.000 0.871 347 T HN 0.591 nan 8.240 nan 0.000 0.479 348 E N 1.347 121.555 120.200 0.015 0.000 2.047 348 E HA 0.025 4.378 4.350 0.006 0.000 0.191 348 E C 2.650 179.271 176.600 0.035 0.000 0.987 348 E CA 1.024 57.435 56.400 0.019 0.000 0.799 348 E CB -0.329 29.375 29.700 0.008 0.000 0.752 348 E HN 0.675 nan 8.360 nan 0.000 0.449 349 A N 1.179 124.014 122.820 0.026 0.000 2.015 349 A HA -0.167 4.156 4.320 0.006 0.000 0.219 349 A C 2.025 179.646 177.584 0.060 0.000 1.163 349 A CA 1.234 53.307 52.037 0.060 0.000 0.646 349 A CB -0.353 18.665 19.000 0.030 0.000 0.806 349 A HN 0.044 nan 8.150 nan 0.000 0.448 350 R N 0.163 120.663 120.500 -0.001 0.000 2.073 350 R HA -0.104 4.239 4.340 0.006 0.000 0.234 350 R C 2.300 178.561 176.300 -0.065 0.000 1.134 350 R CA 1.942 58.006 56.100 -0.060 0.000 0.952 350 R CB -0.270 29.997 30.300 -0.055 0.000 0.850 350 R HN 0.504 nan 8.270 nan 0.000 0.433 351 S N -0.349 115.345 115.700 -0.011 0.000 2.382 351 S HA -0.197 4.277 4.470 0.006 0.000 0.228 351 S C 1.529 176.127 174.600 -0.004 0.000 1.027 351 S CA 1.242 59.437 58.200 -0.008 0.000 0.991 351 S CB -0.540 62.671 63.200 0.018 0.000 0.823 351 S HN 0.486 nan 8.310 nan 0.000 0.469 352 Y N 2.627 122.878 120.300 -0.082 0.000 2.128 352 Y HA -0.240 4.313 4.550 0.006 0.000 0.284 352 Y C 2.466 178.276 175.900 -0.151 0.000 1.154 352 Y CA 1.340 59.394 58.100 -0.077 0.000 1.149 352 Y CB -0.672 37.759 38.460 -0.048 0.000 0.976 352 Y HN 0.228 nan 8.280 nan 0.000 0.505 353 A N 0.217 122.833 122.820 -0.341 0.000 1.877 353 A HA -0.255 4.069 4.320 0.006 0.000 0.216 353 A C 2.213 179.519 177.584 -0.463 0.000 1.186 353 A CA 1.882 53.464 52.037 -0.758 0.000 0.620 353 A CB -1.004 17.473 19.000 -0.871 0.000 0.822 353 A HN 0.677 nan 8.150 nan 0.000 0.443 354 E N -0.636 119.407 120.200 -0.261 0.000 2.085 354 E HA -0.159 4.194 4.350 0.006 0.000 0.194 354 E C 1.965 178.483 176.600 -0.136 0.000 0.994 354 E CA 1.016 57.324 56.400 -0.153 0.000 0.801 354 E CB -0.405 29.243 29.700 -0.088 0.000 0.743 354 E HN 0.549 nan 8.360 nan 0.000 0.453 355 G N 0.645 109.350 108.800 -0.159 0.000 2.498 355 G HA2 -0.202 3.762 3.960 0.006 0.000 0.219 355 G HA3 -0.202 3.762 3.960 0.006 0.000 0.219 355 G C 1.394 176.210 174.900 -0.139 0.000 1.119 355 G CA 0.148 45.172 45.100 -0.126 0.000 0.766 355 G HN 0.073 nan 8.290 nan 0.000 0.552 356 K N 0.835 121.122 120.400 -0.189 0.000 2.515 356 K HA -0.032 4.292 4.320 0.006 0.000 0.196 356 K C 0.665 177.242 176.600 -0.039 0.000 1.038 356 K CA 0.014 56.236 56.287 -0.108 0.000 0.967 356 K CB -0.195 32.286 32.500 -0.032 0.000 0.780 356 K HN 0.241 nan 8.250 nan 0.000 0.483 357 N N 2.343 121.017 118.700 -0.042 0.000 2.714 357 N HA -0.224 4.520 4.740 0.006 0.000 0.252 357 N C -0.604 174.907 175.510 0.001 0.000 1.014 357 N CA 1.175 54.214 53.050 -0.018 0.000 0.735 357 N CB -1.152 37.326 38.487 -0.016 0.000 0.924 357 N HN 0.472 nan 8.380 nan 0.000 0.540 358 D N -0.494 119.917 120.400 0.018 0.000 2.217 358 D HA 0.243 4.887 4.640 0.006 0.000 0.243 358 D C 1.077 177.403 176.300 0.044 0.000 1.054 358 D CA -0.565 53.461 54.000 0.043 0.000 0.838 358 D CB 1.026 41.879 40.800 0.089 0.000 1.162 358 D HN 0.053 nan 8.370 nan 0.000 0.472 359 E N 1.870 122.097 120.200 0.044 0.000 2.077 359 E HA -0.156 4.197 4.350 0.006 0.000 0.193 359 E C 1.609 178.238 176.600 0.048 0.000 0.989 359 E CA 0.651 57.080 56.400 0.048 0.000 0.800 359 E CB 0.019 29.752 29.700 0.055 0.000 0.746 359 E HN 0.485 nan 8.360 nan 0.000 0.452 360 L N 1.140 122.410 121.223 0.079 0.000 1.994 360 L HA -0.155 4.189 4.340 0.006 0.000 0.208 360 L C 2.251 179.144 176.870 0.039 0.000 1.071 360 L CA 1.990 56.860 54.840 0.050 0.000 0.745 360 L CB -0.932 41.196 42.059 0.115 0.000 0.892 360 L HN 0.028 nan 8.230 nan 0.000 0.431 361 T N -0.791 113.810 114.554 0.079 0.000 2.607 361 T HA -0.216 4.138 4.350 0.006 0.000 0.267 361 T C 1.727 176.428 174.700 0.002 0.000 1.049 361 T CA 2.305 64.445 62.100 0.066 0.000 1.162 361 T CB -0.655 68.271 68.868 0.097 0.000 0.863 361 T HN 0.464 nan 8.240 nan 0.000 0.424 362 T N 2.089 116.640 114.554 -0.004 0.000 2.684 362 T HA -0.103 4.251 4.350 0.006 0.000 0.267 362 T C 2.373 177.070 174.700 -0.004 0.000 1.036 362 T CA 1.349 63.441 62.100 -0.013 0.000 1.148 362 T CB -0.721 68.142 68.868 -0.008 0.000 0.863 362 T HN 0.450 nan 8.240 nan 0.000 0.436 363 A N 0.965 123.781 122.820 -0.008 0.000 1.883 363 A HA -0.095 4.228 4.320 0.006 0.000 0.217 363 A C 2.628 180.207 177.584 -0.007 0.000 1.186 363 A CA 1.664 53.688 52.037 -0.021 0.000 0.624 363 A CB -1.176 17.788 19.000 -0.060 0.000 0.822 363 A HN 0.351 nan 8.150 nan 0.000 0.444 364 V N 0.737 120.648 119.914 -0.005 0.000 2.287 364 V HA -0.290 3.834 4.120 0.006 0.000 0.248 364 V C 2.476 178.612 176.094 0.069 0.000 1.053 364 V CA 1.974 64.292 62.300 0.032 0.000 1.027 364 V CB -0.656 31.182 31.823 0.024 0.000 0.646 364 V HN 0.553 nan 8.190 nan 0.000 0.447 365 I N -0.238 120.347 120.570 0.025 0.000 2.151 365 I HA -0.280 3.893 4.170 0.006 0.000 0.243 365 I C 2.519 178.691 176.117 0.092 0.000 1.080 365 I CA 1.905 63.221 61.300 0.026 0.000 1.339 365 I CB -0.892 37.096 38.000 -0.019 0.000 1.039 365 I HN 0.380 nan 8.210 nan 0.000 0.409 366 K N 0.187 120.625 120.400 0.062 0.000 2.103 366 K HA -0.187 4.137 4.320 0.006 0.000 0.204 366 K C 2.110 178.759 176.600 0.081 0.000 1.052 366 K CA 0.930 57.254 56.287 0.061 0.000 0.945 366 K CB -0.146 32.371 32.500 0.028 0.000 0.722 366 K HN 0.182 nan 8.250 nan 0.000 0.443 367 Q N 0.588 120.441 119.800 0.087 0.000 2.167 367 Q HA -0.090 4.254 4.340 0.006 0.000 0.202 367 Q C 1.673 177.753 176.000 0.132 0.000 0.970 367 Q CA 1.174 57.029 55.803 0.087 0.000 0.855 367 Q CB -0.288 28.487 28.738 0.061 0.000 0.911 367 Q HN 0.233 nan 8.270 nan 0.000 0.438 368 F N 0.812 120.782 119.950 0.033 0.000 2.161 368 F HA -0.184 4.348 4.527 0.007 0.000 0.300 368 F C 1.652 177.474 175.800 0.037 0.000 1.089 368 F CA 1.454 59.483 58.000 0.049 0.000 1.282 368 F CB 0.102 39.135 39.000 0.055 0.000 1.010 368 F HN 0.031 nan 8.300 nan 0.000 0.485 369 K N -0.099 120.394 120.400 0.155 0.000 2.218 369 K HA -0.216 4.107 4.320 0.006 0.000 0.205 369 K C 0.889 177.470 176.600 -0.033 0.000 1.046 369 K CA 1.916 58.239 56.287 0.060 0.000 0.933 369 K CB -0.379 32.161 32.500 0.067 0.000 0.728 369 K HN 0.441 nan 8.250 nan 0.000 0.454 370 N N -0.183 118.493 118.700 -0.040 0.000 2.203 370 N HA -0.018 4.726 4.740 0.006 0.000 0.207 370 N C -0.423 175.034 175.510 -0.089 0.000 1.130 370 N CA -0.089 52.929 53.050 -0.054 0.000 0.861 370 N CB 0.822 39.299 38.487 -0.017 0.000 1.005 370 N HN 0.144 nan 8.380 nan 0.000 0.507 371 T N -1.426 113.031 114.554 -0.163 0.000 2.788 371 T HA 0.260 4.614 4.350 0.006 0.000 0.287 371 T C -0.005 174.609 174.700 -0.144 0.000 1.007 371 T CA -0.441 61.560 62.100 -0.163 0.000 1.005 371 T CB 1.231 69.949 68.868 -0.250 0.000 1.012 371 T HN -0.036 nan 8.240 nan 0.000 0.530 372 Q N 0.750 120.530 119.800 -0.033 0.000 2.377 372 Q HA 0.422 4.766 4.340 0.006 0.000 0.271 372 Q C -2.780 173.305 176.000 0.141 0.000 1.077 372 Q CA -2.453 53.376 55.803 0.043 0.000 0.820 372 Q CB 2.095 30.905 28.738 0.120 0.000 1.347 372 Q HN 0.454 nan 8.270 nan 0.000 0.444 373 P HA -0.042 nan 4.420 nan 0.000 0.268 373 P C -0.968 176.437 177.300 0.176 0.000 1.205 373 P CA -0.408 62.757 63.100 0.109 0.000 0.771 373 P CB 0.381 32.112 31.700 0.051 0.000 0.858 374 L N 6.337 127.597 121.223 0.062 0.000 2.369 374 L HA 0.347 4.690 4.340 0.006 0.000 0.279 374 L C -2.336 174.495 176.870 -0.066 0.000 1.108 374 L CA -2.082 52.597 54.840 -0.269 0.000 0.852 374 L CB -0.438 41.392 42.059 -0.383 0.000 1.169 374 L HN 0.250 nan 8.230 nan 0.000 0.452 375 P HA 0.134 nan 4.420 nan 0.000 0.267 375 P C -0.419 176.932 177.300 0.085 0.000 1.209 375 P CA 0.207 63.365 63.100 0.096 0.000 0.763 375 P CB 0.387 32.238 31.700 0.252 0.000 0.816 376 N N 3.367 122.113 118.700 0.077 0.000 2.336 376 N HA -0.013 4.731 4.740 0.006 0.000 0.189 376 N C 0.594 176.132 175.510 0.046 0.000 1.113 376 N CA -0.093 52.999 53.050 0.070 0.000 0.858 376 N CB -0.674 37.858 38.487 0.076 0.000 0.970 376 N HN 0.430 nan 8.380 nan 0.000 0.471 377 I N -2.511 118.076 120.570 0.028 0.000 2.836 377 I HA 0.171 4.345 4.170 0.006 0.000 0.285 377 I C 0.667 176.785 176.117 0.001 0.000 1.174 377 I CA -0.411 60.874 61.300 -0.024 0.000 1.405 377 I CB 0.766 38.694 38.000 -0.119 0.000 1.385 377 I HN -0.141 nan 8.210 nan 0.000 0.594 378 S N 2.311 118.001 115.700 -0.017 0.000 2.474 378 S HA -0.121 4.352 4.470 0.006 0.000 0.235 378 S C 1.475 176.096 174.600 0.034 0.000 0.997 378 S CA 1.031 59.240 58.200 0.014 0.000 0.949 378 S CB -0.349 62.850 63.200 -0.003 0.000 0.766 378 S HN 0.752 nan 8.310 nan 0.000 0.517 379 Q N 0.403 120.195 119.800 -0.013 0.000 2.500 379 Q HA 0.146 4.490 4.340 0.006 0.000 0.213 379 Q C 1.837 177.957 176.000 0.200 0.000 0.974 379 Q CA 0.460 56.274 55.803 0.020 0.000 0.918 379 Q CB -0.349 28.278 28.738 -0.185 0.000 0.980 379 Q HN 0.352 nan 8.270 nan 0.000 0.505 380 M N 0.195 119.921 119.600 0.210 0.000 2.202 380 M HA -0.153 4.331 4.480 0.006 0.000 0.262 380 M C 1.742 178.055 176.300 0.023 0.000 1.063 380 M CA 1.687 57.074 55.300 0.145 0.000 1.097 380 M CB -0.432 32.242 32.600 0.123 0.000 1.382 380 M HN 0.276 nan 8.290 nan 0.000 0.413 381 S N -0.529 115.289 115.700 0.196 0.000 2.442 381 S HA -0.003 4.471 4.470 0.006 0.000 0.236 381 S C 1.978 176.696 174.600 0.196 0.000 1.007 381 S CA 0.896 59.283 58.200 0.312 0.000 0.965 381 S CB -0.964 62.371 63.200 0.225 0.000 0.773 381 S HN 0.520 nan 8.310 nan 0.000 0.504 382 A N 0.632 123.515 122.820 0.105 0.000 2.206 382 A HA 0.347 4.670 4.320 0.006 0.000 0.211 382 A C 2.059 179.638 177.584 -0.009 0.000 1.158 382 A CA 0.749 52.827 52.037 0.068 0.000 0.761 382 A CB -0.440 18.609 19.000 0.082 0.000 0.801 382 A HN 0.444 nan 8.150 nan 0.000 0.473 383 V N -2.422 117.413 119.914 -0.131 0.000 2.492 383 V HA -0.147 3.976 4.120 0.006 0.000 0.241 383 V C 2.061 177.963 176.094 -0.320 0.000 1.041 383 V CA 0.907 63.006 62.300 -0.335 0.000 1.057 383 V CB -0.952 30.526 31.823 -0.575 0.000 0.711 383 V HN 0.795 nan 8.190 nan 0.000 0.468 384 W N 0.830 122.082 121.300 -0.080 0.000 2.290 384 W HA -0.259 4.407 4.660 0.010 0.000 0.328 384 W C 2.406 178.898 176.519 -0.046 0.000 1.272 384 W CA 1.900 59.221 57.345 -0.040 0.000 1.262 384 W CB -0.612 28.875 29.460 0.045 0.000 1.151 384 W HN 0.227 nan 8.180 nan 0.000 0.473 385 D N -0.753 119.771 120.400 0.206 0.000 2.077 385 D HA -0.129 4.514 4.640 0.006 0.000 0.196 385 D C -0.426 175.906 176.300 0.053 0.000 0.986 385 D CA 1.884 55.961 54.000 0.128 0.000 0.829 385 D CB -1.839 39.023 40.800 0.104 0.000 0.983 385 D HN 0.030 nan 8.370 nan 0.000 0.453 386 P HA -0.114 nan 4.420 nan 0.000 0.216 386 P C 1.058 178.308 177.300 -0.084 0.000 1.150 386 P CA 1.745 64.822 63.100 -0.038 0.000 0.843 386 P CB -0.038 31.624 31.700 -0.065 0.000 0.787 387 A N -0.596 122.101 122.820 -0.205 0.000 1.930 387 A HA -0.143 4.181 4.320 0.006 0.000 0.215 387 A C 2.261 179.788 177.584 -0.094 0.000 1.176 387 A CA 1.635 53.465 52.037 -0.345 0.000 0.632 387 A CB -0.987 17.371 19.000 -1.071 0.000 0.819 387 A HN 0.105 nan 8.150 nan 0.000 0.445 388 K N 0.320 120.748 120.400 0.047 0.000 2.009 388 K HA -0.206 4.117 4.320 0.006 0.000 0.210 388 K C 1.657 178.399 176.600 0.237 0.000 1.049 388 K CA 1.986 58.405 56.287 0.221 0.000 0.929 388 K CB -0.249 32.425 32.500 0.290 0.000 0.714 388 K HN 0.400 nan 8.250 nan 0.000 0.440 389 N N 0.715 119.533 118.700 0.196 0.000 2.166 389 N HA -0.198 4.546 4.740 0.006 0.000 0.186 389 N C 1.681 177.280 175.510 0.147 0.000 1.019 389 N CA 1.569 54.741 53.050 0.203 0.000 0.856 389 N CB -0.287 38.267 38.487 0.111 0.000 0.993 389 N HN 0.390 nan 8.380 nan 0.000 0.426 390 M N 0.689 120.333 119.600 0.074 0.000 2.082 390 M HA -0.196 4.288 4.480 0.006 0.000 0.258 390 M C 1.734 178.065 176.300 0.051 0.000 1.069 390 M CA 1.482 56.805 55.300 0.039 0.000 1.102 390 M CB -0.128 32.470 32.600 -0.004 0.000 1.336 390 M HN 0.066 nan 8.290 nan 0.000 0.404 391 L N -0.544 120.714 121.223 0.059 0.000 1.970 391 L HA -0.234 4.110 4.340 0.006 0.000 0.212 391 L C 2.395 179.233 176.870 -0.053 0.000 1.071 391 L CA 1.795 56.629 54.840 -0.010 0.000 0.751 391 L CB -0.963 41.080 42.059 -0.026 0.000 0.889 391 L HN 0.267 nan 8.230 nan 0.000 0.432 392 F N 0.507 120.464 119.950 0.011 0.000 2.091 392 F HA -0.311 4.218 4.527 0.004 0.000 0.299 392 F C 2.436 178.217 175.800 -0.032 0.000 1.103 392 F CA 1.495 59.484 58.000 -0.019 0.000 1.228 392 F CB -0.357 38.650 39.000 0.013 0.000 0.984 392 F HN 0.200 nan 8.300 nan 0.000 0.477 393 D N 0.070 120.581 120.400 0.186 0.000 2.104 393 D HA -0.191 4.452 4.640 0.006 0.000 0.194 393 D C 2.262 178.590 176.300 0.048 0.000 0.994 393 D CA 1.587 55.645 54.000 0.095 0.000 0.830 393 D CB -0.639 40.201 40.800 0.067 0.000 0.959 393 D HN 0.290 nan 8.370 nan 0.000 0.452 394 A N 0.544 123.376 122.820 0.021 0.000 1.930 394 A HA -0.063 4.261 4.320 0.006 0.000 0.215 394 A C 2.405 179.972 177.584 -0.028 0.000 1.176 394 A CA 1.623 53.656 52.037 -0.006 0.000 0.632 394 A CB -0.555 18.435 19.000 -0.015 0.000 0.819 394 A HN 0.229 nan 8.150 nan 0.000 0.445 395 V N -1.607 118.255 119.914 -0.086 0.000 2.788 395 V HA -0.042 4.082 4.120 0.006 0.000 0.251 395 V C 2.092 178.137 176.094 -0.082 0.000 1.068 395 V CA 1.998 64.192 62.300 -0.176 0.000 1.090 395 V CB -0.725 30.731 31.823 -0.613 0.000 0.710 395 V HN 0.636 nan 8.190 nan 0.000 0.467 396 S N 0.041 115.737 115.700 -0.006 0.000 2.593 396 S HA 0.375 4.848 4.470 0.006 0.000 0.217 396 S C 1.805 176.434 174.600 0.049 0.000 0.966 396 S CA 0.820 59.054 58.200 0.057 0.000 0.914 396 S CB 0.068 63.336 63.200 0.113 0.000 0.776 396 S HN 1.776 nan 8.310 nan 0.000 0.523 397 G N 0.970 109.789 108.800 0.032 0.000 2.176 397 G HA2 -0.344 3.619 3.960 0.006 0.000 0.253 397 G HA3 -0.344 3.619 3.960 0.006 0.000 0.253 397 G C 0.753 175.668 174.900 0.025 0.000 0.979 397 G CA 0.453 45.569 45.100 0.028 0.000 0.641 397 G HN 0.522 nan 8.290 nan 0.000 0.530 398 Q N -0.162 119.656 119.800 0.030 0.000 2.135 398 Q HA -0.010 4.333 4.340 0.006 0.000 0.204 398 Q C 1.040 177.051 176.000 0.018 0.000 0.981 398 Q CA 1.598 57.417 55.803 0.026 0.000 0.856 398 Q CB -0.009 28.748 28.738 0.032 0.000 0.902 398 Q HN 0.606 nan 8.270 nan 0.000 0.425 399 K N 0.815 121.225 120.400 0.017 0.000 2.508 399 K HA 0.146 4.470 4.320 0.006 0.000 0.260 399 K C -1.356 175.247 176.600 0.004 0.000 0.949 399 K CA -0.759 55.534 56.287 0.009 0.000 0.834 399 K CB 1.674 34.180 32.500 0.010 0.000 1.365 399 K HN 0.029 nan 8.250 nan 0.000 0.437 400 D N 0.638 121.037 120.400 -0.001 0.000 2.371 400 D HA 0.058 4.702 4.640 0.006 0.000 0.242 400 D C 0.733 177.027 176.300 -0.010 0.000 1.218 400 D CA -0.319 53.678 54.000 -0.006 0.000 0.945 400 D CB 0.976 41.772 40.800 -0.008 0.000 1.137 400 D HN 0.512 nan 8.370 nan 0.000 0.464 401 A N 0.671 123.482 122.820 -0.016 0.000 1.902 401 A HA -0.222 4.102 4.320 0.006 0.000 0.217 401 A C 2.112 179.680 177.584 -0.027 0.000 1.181 401 A CA 2.127 54.151 52.037 -0.023 0.000 0.623 401 A CB -0.644 18.339 19.000 -0.027 0.000 0.818 401 A HN 0.626 nan 8.150 nan 0.000 0.443 402 K N -0.659 119.725 120.400 -0.026 0.000 2.057 402 K HA -0.094 4.230 4.320 0.006 0.000 0.207 402 K C 2.032 178.617 176.600 -0.025 0.000 1.049 402 K CA 2.154 58.424 56.287 -0.029 0.000 0.931 402 K CB -0.542 31.943 32.500 -0.025 0.000 0.714 402 K HN 0.436 nan 8.250 nan 0.000 0.440 403 T N 0.266 114.809 114.554 -0.018 0.000 2.701 403 T HA -0.083 4.270 4.350 0.006 0.000 0.263 403 T C 1.815 176.507 174.700 -0.014 0.000 1.040 403 T CA 1.337 63.429 62.100 -0.014 0.000 1.147 403 T CB -0.544 68.320 68.868 -0.008 0.000 0.865 403 T HN 0.374 nan 8.240 nan 0.000 0.426 404 A N 1.800 124.614 122.820 -0.010 0.000 1.873 404 A HA -0.009 4.314 4.320 0.006 0.000 0.218 404 A C 2.641 180.214 177.584 -0.019 0.000 1.193 404 A CA 2.292 54.325 52.037 -0.007 0.000 0.629 404 A CB -1.385 17.615 19.000 0.001 0.000 0.826 404 A HN 0.524 nan 8.150 nan 0.000 0.447 405 A N 0.223 123.025 122.820 -0.029 0.000 1.849 405 A HA -0.298 4.026 4.320 0.006 0.000 0.217 405 A C 1.979 179.535 177.584 -0.047 0.000 1.202 405 A CA 2.132 54.143 52.037 -0.045 0.000 0.629 405 A CB -0.940 18.027 19.000 -0.054 0.000 0.834 405 A HN 0.577 nan 8.150 nan 0.000 0.447 406 N N 0.487 119.163 118.700 -0.040 0.000 2.060 406 N HA -0.177 4.566 4.740 0.006 0.000 0.195 406 N C 1.292 176.785 175.510 -0.029 0.000 1.028 406 N CA 1.821 54.850 53.050 -0.034 0.000 0.861 406 N CB -0.700 37.772 38.487 -0.026 0.000 1.029 406 N HN 0.499 nan 8.380 nan 0.000 0.428 407 D N 0.656 121.043 120.400 -0.022 0.000 2.123 407 D HA -0.090 4.553 4.640 0.006 0.000 0.196 407 D C 1.850 178.137 176.300 -0.022 0.000 0.992 407 D CA 1.357 55.347 54.000 -0.017 0.000 0.833 407 D CB -0.420 40.375 40.800 -0.009 0.000 0.954 407 D HN 0.293 nan 8.370 nan 0.000 0.455 408 A N 0.425 123.225 122.820 -0.034 0.000 1.873 408 A HA -0.124 4.200 4.320 0.006 0.000 0.215 408 A C 2.527 180.075 177.584 -0.061 0.000 1.186 408 A CA 1.225 53.231 52.037 -0.052 0.000 0.616 408 A CB -0.798 18.157 19.000 -0.075 0.000 0.823 408 A HN 0.136 nan 8.150 nan 0.000 0.442 409 V N 0.473 120.351 119.914 -0.061 0.000 2.233 409 V HA -0.271 3.852 4.120 0.006 0.000 0.247 409 V C 3.063 179.141 176.094 -0.026 0.000 1.050 409 V CA 2.633 64.900 62.300 -0.055 0.000 1.010 409 V CB -1.367 30.423 31.823 -0.055 0.000 0.637 409 V HN 0.837 nan 8.190 nan 0.000 0.444 410 T N -1.660 112.883 114.554 -0.019 0.000 3.007 410 T HA -0.068 4.285 4.350 0.006 0.000 0.270 410 T C 1.688 176.387 174.700 -0.003 0.000 1.107 410 T CA 1.295 63.392 62.100 -0.006 0.000 1.118 410 T CB -0.333 68.532 68.868 -0.006 0.000 0.889 410 T HN 0.404 nan 8.240 nan 0.000 0.506 411 L N -0.450 120.767 121.223 -0.010 0.000 2.209 411 L HA 0.244 4.588 4.340 0.006 0.000 0.207 411 L C 2.581 179.449 176.870 -0.002 0.000 1.094 411 L CA 0.622 55.458 54.840 -0.005 0.000 0.790 411 L CB -0.377 41.677 42.059 -0.008 0.000 0.932 411 L HN 0.243 nan 8.230 nan 0.000 0.447 412 I N -0.008 120.554 120.570 -0.013 0.000 2.252 412 I HA -0.255 3.918 4.170 0.006 0.000 0.245 412 I C 2.499 178.638 176.117 0.038 0.000 1.102 412 I CA 1.255 62.556 61.300 0.002 0.000 1.385 412 I CB -0.303 37.678 38.000 -0.031 0.000 1.064 412 I HN 0.131 nan 8.210 nan 0.000 0.414 413 K N 0.393 120.813 120.400 0.033 0.000 2.113 413 K HA -0.273 4.050 4.320 0.006 0.000 0.208 413 K C 2.093 178.711 176.600 0.031 0.000 1.047 413 K CA 1.772 58.084 56.287 0.042 0.000 0.928 413 K CB -0.124 32.394 32.500 0.029 0.000 0.716 413 K HN 0.154 nan 8.250 nan 0.000 0.446 414 E N -0.231 119.982 120.200 0.021 0.000 2.158 414 E HA -0.060 4.293 4.350 0.006 0.000 0.191 414 E C 1.612 178.224 176.600 0.019 0.000 0.982 414 E CA 1.239 57.649 56.400 0.017 0.000 0.823 414 E CB 0.098 29.805 29.700 0.012 0.000 0.766 414 E HN 0.193 nan 8.360 nan 0.000 0.468 415 T N 0.807 115.376 114.554 0.024 0.000 2.904 415 T HA 0.025 4.379 4.350 0.006 0.000 0.267 415 T C 0.855 175.573 174.700 0.029 0.000 1.059 415 T CA 0.396 62.513 62.100 0.027 0.000 1.137 415 T CB -0.092 68.796 68.868 0.033 0.000 0.879 415 T HN 0.034 nan 8.240 nan 0.000 0.467 416 L N 1.523 122.767 121.223 0.035 0.000 2.472 416 L HA 0.228 4.571 4.340 0.006 0.000 0.260 416 L C 1.429 178.309 176.870 0.015 0.000 1.209 416 L CA -0.264 54.591 54.840 0.025 0.000 0.817 416 L CB 0.269 42.349 42.059 0.034 0.000 1.106 416 L HN 0.268 nan 8.230 nan 0.000 0.479 417 K N -0.289 120.114 120.400 0.006 0.000 4.378 417 K HA -0.334 3.990 4.320 0.006 0.000 0.416 417 K C 0.560 177.163 176.600 0.005 0.000 0.469 417 K CA 2.101 58.390 56.287 0.004 0.000 1.807 417 K CB -1.036 31.468 32.500 0.007 0.000 0.965 417 K HN 0.699 nan 8.250 nan 0.000 0.530 418 Q N 2.938 122.743 119.800 0.008 0.000 2.938 418 Q HA 0.158 4.501 4.340 0.006 0.000 0.343 418 Q C -0.509 175.497 176.000 0.009 0.000 1.185 418 Q CA -0.163 55.645 55.803 0.008 0.000 0.939 418 Q CB 0.545 29.289 28.738 0.010 0.000 1.480 418 Q HN 0.414 nan 8.270 nan 0.000 0.442 419 K N 0.000 120.403 120.400 0.005 0.000 2.780 419 K HA 0.000 4.324 4.320 0.006 0.000 0.191 419 K CA 0.000 56.289 56.287 0.003 0.000 0.838 419 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 419 K HN 0.000 nan 8.250 nan 0.000 0.543