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 3izo_1_B DATA FIRST_RESID 37 DATA SEQUENCE DPPFVPPRYL RPTGGRNSIR YSELAPLFDT TRVYLVDNKS TDVASLNYQN DATA SEQUENCE DHSNFLTTVI QNNDYSPGEA STQTINLDDR SHWGGDLKTI LHTNMPNVNE DATA SEQUENCE FMFTNKFKAR VMVSRLPTKD NQVELKYEWV EFTLPEGNYS ETMTIDLMNN DATA SEQUENCE AIVEHYLKVG RQNGVLESDI GVKFDTRNFR LGFDPVTGLV MPGVYTNEAF DATA SEQUENCE HPDIILLPGC GVDFTHSRLS NLLGIRKRQP FQEGFRITYD DLEGGNIPAL DATA SEQUENCE LDVDAYQASL XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXKK PVIKPLTEDS DATA SEQUENCE KKRSYNLISN DSTFTQYRSW YLAYNYGDPQ TGIRSWTLLC TPDVTCGSEQ DATA SEQUENCE VYWSLPDMMQ DPVTFRSTRQ ISNFPVVGAE LLPVHSKSFY NDQAVYSQLI DATA SEQUENCE RQFTSLTHVF NRFPENQILA RPPAPTITTV SENVPALTDH GTLPLRNSIG DATA SEQUENCE GVQRVTITDA RRRTCPYVYK ALGIVSPRVL SSR 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.340 176.300 0.066 0.000 2.045 37 D CA 0.000 54.038 54.000 0.063 0.000 0.868 37 D CB 0.000 40.833 40.800 0.056 0.000 0.688 38 P HA 0.340 nan 4.420 nan 0.000 0.276 38 P C -2.058 175.255 177.300 0.023 0.000 1.261 38 P CA -0.773 62.350 63.100 0.039 0.000 0.800 38 P CB 0.636 32.361 31.700 0.042 0.000 1.066 39 P HA -0.004 nan 4.420 nan 0.000 0.263 39 P C 0.574 177.409 177.300 -0.775 0.000 1.386 39 P CA -0.243 62.599 63.100 -0.429 0.000 0.797 39 P CB -0.720 30.789 31.700 -0.319 0.000 1.381 40 F N -2.661 117.292 119.950 0.005 0.000 1.744 40 F HA -0.381 4.146 4.527 0.000 0.000 0.110 40 F C 0.290 176.095 175.800 0.008 0.000 0.378 40 F CA 0.236 58.239 58.000 0.006 0.000 0.566 40 F CB -2.056 36.947 39.000 0.006 0.000 0.707 40 F HN -0.117 nan 8.300 nan 0.000 0.655 41 V N -1.195 118.977 119.914 0.430 0.000 3.556 41 V HA -0.092 4.028 4.120 0.000 0.000 0.463 41 V C -1.844 174.329 176.094 0.131 0.000 0.681 41 V CA -0.678 61.757 62.300 0.225 0.000 1.957 41 V CB -1.839 30.020 31.823 0.060 0.000 2.397 41 V HN 1.003 nan 8.190 nan 0.000 0.496 42 P HA 0.484 nan 4.420 nan 0.000 0.275 42 P C -2.265 175.083 177.300 0.081 0.000 1.227 42 P CA -0.973 62.182 63.100 0.091 0.000 0.781 42 P CB 0.279 32.030 31.700 0.085 0.000 0.906 43 P HA 0.207 nan 4.420 nan 0.000 0.271 43 P C -0.174 177.197 177.300 0.119 0.000 1.216 43 P CA -0.126 63.023 63.100 0.081 0.000 0.776 43 P CB 0.449 32.192 31.700 0.071 0.000 0.881 44 R N 2.137 122.698 120.500 0.102 0.000 2.460 44 R HA 0.568 4.908 4.340 0.000 0.000 0.303 44 R C -0.962 175.423 176.300 0.142 0.000 0.968 44 R CA -0.922 55.235 56.100 0.096 0.000 0.889 44 R CB 0.758 31.064 30.300 0.011 0.000 1.123 44 R HN 0.532 nan 8.270 nan 0.000 0.455 45 Y N 1.220 121.531 120.300 0.017 0.000 2.341 45 Y HA 0.455 5.005 4.550 0.000 0.000 0.338 45 Y C -0.622 175.294 175.900 0.026 0.000 0.965 45 Y CA -1.519 56.594 58.100 0.021 0.000 1.108 45 Y CB 1.061 39.534 38.460 0.022 0.000 1.180 45 Y HN 0.395 nan 8.280 nan 0.000 0.458 46 L N 4.523 125.761 121.223 0.024 0.000 2.499 46 L HA 0.193 4.533 4.340 0.000 0.000 0.281 46 L C 0.920 177.801 176.870 0.018 0.000 1.234 46 L CA -0.136 54.694 54.840 -0.017 0.000 0.839 46 L CB 0.343 42.430 42.059 0.047 0.000 1.104 46 L HN 0.786 nan 8.230 nan 0.000 0.500 47 R N 3.379 123.886 120.500 0.013 0.000 2.594 47 R HA 0.219 4.559 4.340 0.000 0.000 0.272 47 R C -2.161 174.253 176.300 0.189 0.000 1.074 47 R CA -1.329 54.831 56.100 0.101 0.000 1.105 47 R CB 0.519 30.886 30.300 0.112 0.000 1.008 47 R HN 0.367 nan 8.270 nan 0.000 0.472 48 P HA 0.022 nan 4.420 nan 0.000 0.267 48 P C -1.003 176.348 177.300 0.085 0.000 1.209 48 P CA 0.118 63.293 63.100 0.126 0.000 0.763 48 P CB 0.796 32.558 31.700 0.103 0.000 0.816 49 T N 1.954 116.526 114.554 0.030 0.000 3.629 49 T HA 0.522 4.872 4.350 0.000 0.000 0.317 49 T C 0.597 175.231 174.700 -0.109 0.000 1.690 49 T CA -0.225 61.816 62.100 -0.099 0.000 1.276 49 T CB -0.382 68.467 68.868 -0.031 0.000 1.205 49 T HN 0.756 nan 8.240 nan 0.000 0.824 50 G N 0.048 108.781 108.800 -0.111 0.000 2.299 50 G HA2 0.444 4.404 3.960 0.000 0.000 0.219 50 G HA3 0.444 4.404 3.960 0.000 0.000 0.219 50 G C 0.013 174.910 174.900 -0.005 0.000 2.786 50 G CA -0.177 44.891 45.100 -0.054 0.000 1.025 50 G HN 0.855 nan 8.290 nan 0.000 0.582 51 G N 0.840 109.647 108.800 0.012 0.000 2.229 51 G HA2 0.098 4.058 3.960 0.000 0.000 0.089 51 G HA3 0.098 4.058 3.960 0.000 0.000 0.089 51 G C 0.975 175.901 174.900 0.044 0.000 0.832 51 G CA 0.657 45.780 45.100 0.039 0.000 1.234 51 G HN 0.557 nan 8.290 nan 0.000 0.466 52 R N 0.440 120.955 120.500 0.026 0.000 2.094 52 R HA 0.002 4.342 4.340 0.000 0.000 0.239 52 R C -0.069 176.202 176.300 -0.048 0.000 1.137 52 R CA 1.618 57.714 56.100 -0.008 0.000 0.943 52 R CB -0.173 30.132 30.300 0.010 0.000 0.850 52 R HN 0.311 nan 8.270 nan 0.000 0.433 53 N N -0.046 118.658 118.700 0.007 0.000 2.648 53 N HA 0.133 4.873 4.740 0.000 0.000 0.261 53 N C -1.688 173.802 175.510 -0.033 0.000 1.138 53 N CA -0.005 53.059 53.050 0.024 0.000 0.804 53 N CB 2.078 40.659 38.487 0.156 0.000 1.237 53 N HN -0.068 nan 8.380 nan 0.000 0.532 54 S N 1.817 117.569 115.700 0.087 0.000 2.582 54 S HA 0.304 4.774 4.470 0.000 0.000 0.296 54 S C -1.466 173.227 174.600 0.155 0.000 1.118 54 S CA -0.659 57.516 58.200 -0.042 0.000 0.947 54 S CB 0.813 63.906 63.200 -0.178 0.000 1.131 54 S HN 0.459 nan 8.310 nan 0.000 0.453 55 I N 5.380 125.997 120.570 0.079 0.000 2.328 55 I HA 0.497 4.667 4.170 0.000 0.000 0.287 55 I C -0.140 175.956 176.117 -0.035 0.000 1.012 55 I CA -0.687 60.584 61.300 -0.048 0.000 1.195 55 I CB 0.470 38.318 38.000 -0.253 0.000 1.350 55 I HN 0.652 nan 8.210 nan 0.000 0.464 56 R N 5.743 126.228 120.500 -0.024 0.000 2.490 56 R HA 0.063 4.403 4.340 0.000 0.000 0.280 56 R C -0.370 175.958 176.300 0.047 0.000 1.077 56 R CA -0.084 56.020 56.100 0.006 0.000 1.065 56 R CB 0.721 31.013 30.300 -0.012 0.000 1.003 56 R HN 0.670 nan 8.270 nan 0.000 0.470 57 Y N 1.826 122.096 120.300 -0.049 0.000 2.636 57 Y HA 0.140 4.690 4.550 0.000 0.000 0.260 57 Y C 1.002 176.888 175.900 -0.022 0.000 1.177 57 Y CA 0.101 58.178 58.100 -0.038 0.000 1.209 57 Y CB 0.221 38.664 38.460 -0.028 0.000 1.166 57 Y HN 0.826 nan 8.280 nan 0.000 0.531 58 S N -0.708 114.856 115.700 -0.227 0.000 1.799 58 S HA -0.264 4.206 4.470 0.000 0.000 0.230 58 S C 0.567 174.981 174.600 -0.311 0.000 0.932 58 S CA 2.029 60.068 58.200 -0.270 0.000 1.516 58 S CB -1.163 61.858 63.200 -0.298 0.000 1.962 58 S HN 0.671 nan 8.310 nan 0.000 0.542 59 E N 0.022 119.851 120.200 -0.618 0.000 2.573 59 E HA 0.667 5.017 4.350 0.000 0.000 0.218 59 E C 0.895 177.566 176.600 0.120 0.000 0.777 59 E CA -0.097 56.105 56.400 -0.331 0.000 0.970 59 E CB -0.036 29.442 29.700 -0.370 0.000 1.666 59 E HN 0.744 nan 8.360 nan 0.000 0.384 60 L N -0.116 121.333 121.223 0.377 0.000 5.891 60 L HA -0.341 3.999 4.340 0.000 0.000 0.053 60 L C -0.843 176.152 176.870 0.209 0.000 2.528 60 L CA 2.413 57.482 54.840 0.382 0.000 1.612 60 L CB -1.338 40.953 42.059 0.386 0.000 2.817 60 L HN 0.735 nan 8.230 nan 0.000 0.990 61 A N -0.570 122.359 122.820 0.180 0.000 2.456 61 A HA 0.751 5.071 4.320 0.000 0.000 0.288 61 A C -2.654 174.973 177.584 0.072 0.000 1.042 61 A CA -0.539 51.556 52.037 0.097 0.000 0.738 61 A CB 0.809 19.846 19.000 0.061 0.000 1.266 61 A HN 0.515 nan 8.150 nan 0.000 0.407 62 P HA 0.276 nan 4.420 nan 0.000 0.265 62 P C -0.524 176.740 177.300 -0.059 0.000 1.187 62 P CA 0.116 63.207 63.100 -0.015 0.000 0.766 62 P CB 0.478 32.138 31.700 -0.067 0.000 0.820 63 L N 2.937 124.137 121.223 -0.039 0.000 2.330 63 L HA 0.499 4.839 4.340 0.000 0.000 0.271 63 L C 0.025 176.899 176.870 0.007 0.000 1.013 63 L CA -0.772 54.080 54.840 0.020 0.000 0.816 63 L CB 0.769 42.865 42.059 0.060 0.000 1.287 63 L HN 0.179 nan 8.230 nan 0.000 0.435 64 F N 0.514 120.521 119.950 0.096 0.000 2.110 64 F HA 0.113 4.640 4.527 0.000 0.000 0.267 64 F C 0.774 176.678 175.800 0.174 0.000 1.141 64 F CA -0.027 58.042 58.000 0.116 0.000 1.197 64 F CB 0.054 39.089 39.000 0.057 0.000 1.674 64 F HN 0.580 nan 8.300 nan 0.000 0.512 65 D N -0.757 119.862 120.400 0.365 0.000 2.378 65 D HA -0.008 4.632 4.640 0.000 0.000 0.238 65 D C -0.331 176.098 176.300 0.214 0.000 1.180 65 D CA 0.370 54.513 54.000 0.238 0.000 0.895 65 D CB 0.395 41.230 40.800 0.058 0.000 1.192 65 D HN 0.571 nan 8.370 nan 0.000 0.438 66 T N -0.441 114.244 114.554 0.219 0.000 3.530 66 T HA -0.083 4.267 4.350 0.000 0.000 0.410 66 T C 0.064 174.834 174.700 0.117 0.000 0.765 66 T CA 0.826 63.011 62.100 0.143 0.000 2.161 66 T CB -2.192 66.725 68.868 0.082 0.000 1.725 66 T HN 0.950 nan 8.240 nan 0.000 0.748 67 T N -0.796 113.825 114.554 0.111 0.000 2.927 67 T HA 0.805 5.155 4.350 0.000 0.000 0.286 67 T C -0.302 174.346 174.700 -0.087 0.000 1.040 67 T CA -1.228 60.876 62.100 0.007 0.000 1.010 67 T CB 2.724 71.572 68.868 -0.033 0.000 1.177 67 T HN 0.563 nan 8.240 nan 0.000 0.546 68 R N 0.711 121.097 120.500 -0.190 0.000 2.502 68 R HA 0.566 4.906 4.340 0.000 0.000 0.300 68 R C -1.404 174.530 176.300 -0.610 0.000 0.984 68 R CA -0.827 55.031 56.100 -0.404 0.000 0.882 68 R CB 1.626 31.628 30.300 -0.497 0.000 1.180 68 R HN 0.739 nan 8.270 nan 0.000 0.444 69 V N 2.242 121.859 119.914 -0.496 0.000 2.275 69 V HA 0.459 4.579 4.120 0.000 0.000 0.272 69 V C -0.829 175.080 176.094 -0.308 0.000 1.028 69 V CA -0.918 61.169 62.300 -0.356 0.000 0.810 69 V CB -0.003 31.701 31.823 -0.199 0.000 1.043 69 V HN 0.531 nan 8.190 nan 0.000 0.453 70 Y N 4.608 124.901 120.300 -0.012 0.000 2.346 70 Y HA 0.656 5.206 4.550 0.000 0.000 0.330 70 Y C 0.075 175.983 175.900 0.013 0.000 1.178 70 Y CA -1.007 57.094 58.100 0.002 0.000 1.331 70 Y CB 1.017 39.481 38.460 0.006 0.000 1.253 70 Y HN 0.502 nan 8.280 nan 0.000 0.529 71 L N 4.397 125.725 121.223 0.175 0.000 2.457 71 L HA 0.369 4.709 4.340 0.000 0.000 0.252 71 L C -0.238 176.737 176.870 0.174 0.000 1.132 71 L CA -0.119 54.802 54.840 0.135 0.000 0.938 71 L CB 0.978 43.086 42.059 0.080 0.000 1.246 71 L HN 0.543 nan 8.230 nan 0.000 0.476 72 V N 1.939 121.951 119.914 0.164 0.000 3.036 72 V HA 0.265 4.385 4.120 0.000 0.000 0.308 72 V C 0.905 177.094 176.094 0.157 0.000 1.070 72 V CA 0.035 62.415 62.300 0.133 0.000 1.056 72 V CB 1.710 33.568 31.823 0.058 0.000 1.084 72 V HN 0.873 nan 8.190 nan 0.000 0.471 73 D N 1.504 121.903 120.400 -0.002 0.000 2.360 73 D HA -0.039 4.601 4.640 0.000 0.000 0.210 73 D C 0.791 176.891 176.300 -0.334 0.000 1.047 73 D CA 0.172 53.955 54.000 -0.363 0.000 0.854 73 D CB -0.119 40.292 40.800 -0.648 0.000 0.936 73 D HN 0.500 nan 8.370 nan 0.000 0.514 74 N N 0.549 119.166 118.700 -0.137 0.000 2.461 74 N HA -0.029 4.711 4.740 0.000 0.000 0.188 74 N C 1.069 176.544 175.510 -0.059 0.000 1.134 74 N CA 0.306 53.299 53.050 -0.094 0.000 0.878 74 N CB 0.407 38.861 38.487 -0.056 0.000 0.972 74 N HN 0.110 nan 8.380 nan 0.000 0.456 75 K N 0.084 120.463 120.400 -0.035 0.000 2.367 75 K HA 0.142 4.462 4.320 0.000 0.000 0.194 75 K C 1.721 178.332 176.600 0.017 0.000 1.027 75 K CA 0.072 56.367 56.287 0.012 0.000 1.075 75 K CB 0.128 32.665 32.500 0.062 0.000 0.845 75 K HN 0.055 nan 8.250 nan 0.000 0.529 76 S N -1.357 114.322 115.700 -0.035 0.000 2.368 76 S HA -0.138 4.332 4.470 0.000 0.000 0.225 76 S C 1.888 176.471 174.600 -0.028 0.000 1.030 76 S CA 1.702 59.892 58.200 -0.017 0.000 0.999 76 S CB -0.722 62.390 63.200 -0.146 0.000 0.844 76 S HN 0.186 nan 8.310 nan 0.000 0.459 77 T N 2.312 116.832 114.554 -0.057 0.000 2.720 77 T HA -0.102 4.248 4.350 0.000 0.000 0.268 77 T C 1.387 176.073 174.700 -0.024 0.000 1.037 77 T CA 1.736 63.799 62.100 -0.062 0.000 1.144 77 T CB -0.673 68.158 68.868 -0.063 0.000 0.864 77 T HN 0.436 nan 8.240 nan 0.000 0.444 78 D N 0.705 121.101 120.400 -0.006 0.000 2.178 78 D HA -0.024 4.616 4.640 0.000 0.000 0.202 78 D C 1.800 178.115 176.300 0.025 0.000 0.974 78 D CA 0.532 54.538 54.000 0.010 0.000 0.841 78 D CB -0.222 40.584 40.800 0.009 0.000 0.953 78 D HN 0.239 nan 8.370 nan 0.000 0.478 79 V N 1.254 121.189 119.914 0.036 0.000 3.623 79 V HA 0.074 4.194 4.120 0.000 0.000 0.274 79 V C 1.028 177.171 176.094 0.081 0.000 1.244 79 V CA 0.059 62.390 62.300 0.053 0.000 1.182 79 V CB -1.441 30.424 31.823 0.069 0.000 0.925 79 V HN 0.125 nan 8.190 nan 0.000 0.462 80 A N 1.750 124.625 122.820 0.090 0.000 2.453 80 A HA 0.130 4.450 4.320 0.000 0.000 0.293 80 A C 1.258 178.987 177.584 0.240 0.000 1.022 80 A CA 1.265 53.422 52.037 0.201 0.000 1.078 80 A CB -0.744 18.386 19.000 0.215 0.000 0.846 80 A HN 1.483 nan 8.150 nan 0.000 0.473 81 S N -0.276 115.598 115.700 0.290 0.000 4.644 81 S HA -0.066 4.404 4.470 0.000 0.000 0.044 81 S C 0.457 175.135 174.600 0.129 0.000 0.859 81 S CA 0.379 58.672 58.200 0.155 0.000 0.954 81 S CB -1.473 61.766 63.200 0.064 0.000 0.400 81 S HN 0.662 nan 8.310 nan 0.000 0.800 82 L N 0.544 121.857 121.223 0.150 0.000 2.678 82 L HA 0.469 4.809 4.340 0.000 0.000 0.211 82 L C 0.871 177.818 176.870 0.129 0.000 1.043 82 L CA 0.161 55.068 54.840 0.113 0.000 0.881 82 L CB -0.172 41.938 42.059 0.085 0.000 1.361 82 L HN 0.134 nan 8.230 nan 0.000 0.484 83 N N -0.200 118.578 118.700 0.130 0.000 2.322 83 N HA 0.020 4.760 4.740 0.000 0.000 0.216 83 N C 0.140 175.680 175.510 0.051 0.000 1.144 83 N CA 0.157 53.269 53.050 0.103 0.000 0.830 83 N CB 0.013 38.564 38.487 0.107 0.000 1.034 83 N HN 0.227 nan 8.380 nan 0.000 0.484 84 Y N 0.983 121.297 120.300 0.024 0.000 2.885 84 Y HA 0.020 4.570 4.550 0.000 0.000 0.380 84 Y C 1.109 177.011 175.900 0.003 0.000 1.064 84 Y CA 0.707 58.811 58.100 0.007 0.000 1.676 84 Y CB -0.014 38.449 38.460 0.003 0.000 1.633 84 Y HN 0.157 nan 8.280 nan 0.000 0.473 85 Q N -1.837 118.017 119.800 0.090 0.000 1.527 85 Q HA 0.050 4.390 4.340 0.000 0.000 0.160 85 Q C -0.531 175.482 176.000 0.021 0.000 0.633 85 Q CA -0.132 55.707 55.803 0.061 0.000 0.681 85 Q CB 0.316 29.098 28.738 0.074 0.000 1.163 85 Q HN 0.152 nan 8.270 nan 0.000 0.361 86 N N 2.657 121.376 118.700 0.032 0.000 2.399 86 N HA 0.160 4.900 4.740 0.000 0.000 0.295 86 N C -1.396 174.125 175.510 0.019 0.000 1.048 86 N CA -0.090 52.979 53.050 0.031 0.000 0.886 86 N CB 1.441 39.972 38.487 0.073 0.000 1.185 86 N HN 0.127 nan 8.380 nan 0.000 0.487 87 D N 0.740 121.127 120.400 -0.022 0.000 2.485 87 D HA 0.169 4.809 4.640 0.000 0.000 0.221 87 D C 0.229 176.537 176.300 0.014 0.000 1.112 87 D CA -0.326 53.627 54.000 -0.078 0.000 0.911 87 D CB -0.350 40.346 40.800 -0.173 0.000 1.019 87 D HN 0.625 nan 8.370 nan 0.000 0.516 88 H N 0.458 119.484 119.070 -0.073 0.000 3.329 88 H HA -0.220 4.336 4.556 0.000 0.000 0.245 88 H C 0.511 175.962 175.328 0.204 0.000 1.099 88 H CA 0.907 56.929 56.048 -0.042 0.000 1.186 88 H CB -0.853 28.801 29.762 -0.180 0.000 1.243 88 H HN 0.401 nan 8.280 nan 0.000 0.319 89 S N 0.269 116.123 115.700 0.257 0.000 2.502 89 S HA -0.003 4.467 4.470 0.000 0.000 0.228 89 S C 1.079 175.724 174.600 0.075 0.000 1.061 89 S CA 0.638 58.904 58.200 0.109 0.000 0.935 89 S CB 0.369 63.572 63.200 0.004 0.000 0.809 89 S HN 0.585 nan 8.310 nan 0.000 0.510 90 N N 1.289 120.060 118.700 0.119 0.000 2.651 90 N HA 0.170 4.910 4.740 0.000 0.000 0.277 90 N C -0.705 174.822 175.510 0.028 0.000 1.787 90 N CA -0.627 52.429 53.050 0.010 0.000 0.818 90 N CB -0.934 37.590 38.487 0.061 0.000 1.316 90 N HN 0.351 nan 8.380 nan 0.000 0.503 91 F N -0.373 119.576 119.950 -0.002 0.000 2.378 91 F HA 0.735 5.262 4.527 0.000 0.000 0.325 91 F C -0.271 175.524 175.800 -0.007 0.000 1.097 91 F CA -1.227 56.774 58.000 0.002 0.000 1.079 91 F CB 0.804 39.808 39.000 0.007 0.000 1.240 91 F HN -0.154 nan 8.300 nan 0.000 0.519 92 L N 1.668 122.950 121.223 0.099 0.000 2.322 92 L HA 0.594 4.934 4.340 0.000 0.000 0.279 92 L C 0.103 177.047 176.870 0.124 0.000 1.036 92 L CA -0.560 54.283 54.840 0.005 0.000 0.807 92 L CB 1.877 43.948 42.059 0.021 0.000 1.226 92 L HN 0.927 nan 8.230 nan 0.000 0.433 93 T N -0.099 114.486 114.554 0.051 0.000 2.903 93 T HA 0.467 4.817 4.350 0.000 0.000 0.299 93 T C -0.578 174.154 174.700 0.055 0.000 1.093 93 T CA -0.551 61.615 62.100 0.109 0.000 1.002 93 T CB 1.477 70.453 68.868 0.179 0.000 1.127 93 T HN 0.643 nan 8.240 nan 0.000 0.488 94 T N 1.763 116.355 114.554 0.063 0.000 2.747 94 T HA 0.419 4.769 4.350 0.000 0.000 0.301 94 T C 0.627 175.363 174.700 0.060 0.000 0.952 94 T CA -0.633 61.496 62.100 0.049 0.000 0.983 94 T CB 0.505 69.400 68.868 0.045 0.000 0.930 94 T HN 0.351 nan 8.240 nan 0.000 0.494 95 V N 5.145 125.088 119.914 0.048 0.000 3.219 95 V HA 0.088 4.208 4.120 0.000 0.000 0.377 95 V C 1.069 177.203 176.094 0.066 0.000 1.275 95 V CA -0.061 62.273 62.300 0.058 0.000 1.366 95 V CB -1.558 30.278 31.823 0.021 0.000 1.282 95 V HN 0.820 nan 8.190 nan 0.000 0.487 96 I N -0.404 120.216 120.570 0.082 0.000 2.956 96 I HA 0.120 4.290 4.170 0.000 0.000 0.233 96 I C 0.958 177.138 176.117 0.106 0.000 1.054 96 I CA 0.503 61.870 61.300 0.111 0.000 1.456 96 I CB -0.989 37.088 38.000 0.129 0.000 1.297 96 I HN 0.387 nan 8.210 nan 0.000 0.448 97 Q N 1.600 121.459 119.800 0.097 0.000 2.416 97 Q HA -0.210 4.130 4.340 0.000 0.000 0.353 97 Q C 0.413 176.446 176.000 0.055 0.000 1.408 97 Q CA 0.241 56.088 55.803 0.072 0.000 0.939 97 Q CB -1.123 27.657 28.738 0.069 0.000 1.112 97 Q HN 0.421 nan 8.270 nan 0.000 0.321 98 N N 0.913 119.664 118.700 0.084 0.000 2.420 98 N HA 0.033 4.773 4.740 0.000 0.000 0.185 98 N C 0.395 175.930 175.510 0.043 0.000 1.033 98 N CA 1.436 54.529 53.050 0.070 0.000 0.879 98 N CB 0.432 39.020 38.487 0.168 0.000 1.071 98 N HN 0.595 nan 8.380 nan 0.000 0.437 99 N N -0.533 118.206 118.700 0.065 0.000 2.974 99 N HA -0.117 4.623 4.740 0.000 0.000 0.191 99 N C -0.776 174.767 175.510 0.055 0.000 0.960 99 N CA 1.128 54.206 53.050 0.046 0.000 1.054 99 N CB -1.278 37.219 38.487 0.017 0.000 1.002 99 N HN 0.636 nan 8.380 nan 0.000 0.549 100 D N -1.540 118.907 120.400 0.079 0.000 2.525 100 D HA 0.035 4.675 4.640 0.000 0.000 0.231 100 D C 0.283 176.671 176.300 0.146 0.000 1.216 100 D CA -0.013 54.031 54.000 0.072 0.000 0.813 100 D CB -0.452 40.362 40.800 0.023 0.000 1.108 100 D HN 0.155 nan 8.370 nan 0.000 0.524 101 Y N 2.023 122.342 120.300 0.031 0.000 2.676 101 Y HA 0.402 4.952 4.550 0.000 0.000 0.331 101 Y C 0.187 176.102 175.900 0.025 0.000 1.128 101 Y CA -0.917 57.200 58.100 0.030 0.000 1.360 101 Y CB -1.005 37.478 38.460 0.039 0.000 1.176 101 Y HN -0.074 nan 8.280 nan 0.000 0.518 102 S N -0.609 115.193 115.700 0.170 0.000 3.654 102 S HA -0.196 4.274 4.470 0.000 0.000 0.640 102 S C -1.341 173.281 174.600 0.037 0.000 2.223 102 S CA -0.035 58.209 58.200 0.074 0.000 2.391 102 S CB -1.190 62.036 63.200 0.044 0.000 0.328 102 S HN 0.310 nan 8.310 nan 0.000 1.790 103 P HA 0.052 nan 4.420 nan 0.000 0.199 103 P C 0.702 177.999 177.300 -0.006 0.000 1.085 103 P CA 1.508 64.613 63.100 0.008 0.000 0.924 103 P CB -0.300 31.403 31.700 0.006 0.000 0.736 104 G N -0.650 108.136 108.800 -0.024 0.000 2.338 104 G HA2 0.500 4.460 3.960 0.000 0.000 0.298 104 G HA3 0.500 4.460 3.960 0.000 0.000 0.298 104 G C -0.663 174.175 174.900 -0.104 0.000 1.140 104 G CA 0.225 45.303 45.100 -0.037 0.000 0.860 104 G HN 0.219 nan 8.290 nan 0.000 0.470 105 E N 0.307 120.443 120.200 -0.106 0.000 2.421 105 E HA 0.485 4.835 4.350 0.000 0.000 0.278 105 E C -0.144 176.404 176.600 -0.086 0.000 1.141 105 E CA 0.285 56.567 56.400 -0.197 0.000 0.880 105 E CB 0.604 30.014 29.700 -0.483 0.000 1.381 105 E HN 1.876 nan 8.360 nan 0.000 0.436 106 A N 0.632 123.407 122.820 -0.075 0.000 2.876 106 A HA -0.164 4.156 4.320 0.000 0.000 0.287 106 A C 1.093 178.673 177.584 -0.006 0.000 1.455 106 A CA 1.402 53.442 52.037 0.005 0.000 0.744 106 A CB -2.398 16.642 19.000 0.067 0.000 1.041 106 A HN 0.636 nan 8.150 nan 0.000 0.500 107 S N -0.956 114.730 115.700 -0.024 0.000 2.425 107 S HA -0.033 4.437 4.470 0.000 0.000 0.225 107 S C 2.119 176.710 174.600 -0.015 0.000 1.024 107 S CA 2.211 60.400 58.200 -0.018 0.000 0.951 107 S CB -0.259 62.927 63.200 -0.023 0.000 0.796 107 S HN 1.709 nan 8.310 nan 0.000 0.498 108 T N 0.234 114.778 114.554 -0.016 0.000 3.009 108 T HA 0.115 4.465 4.350 0.000 0.000 0.258 108 T C 0.631 175.320 174.700 -0.018 0.000 1.063 108 T CA -0.078 62.013 62.100 -0.015 0.000 1.139 108 T CB -0.434 68.427 68.868 -0.012 0.000 0.890 108 T HN 0.529 nan 8.240 nan 0.000 0.471 109 Q N 2.889 122.678 119.800 -0.017 0.000 2.311 109 Q HA 0.410 4.750 4.340 0.000 0.000 0.272 109 Q C -0.396 175.587 176.000 -0.028 0.000 1.012 109 Q CA -0.171 55.614 55.803 -0.030 0.000 0.891 109 Q CB 0.410 29.126 28.738 -0.036 0.000 1.201 109 Q HN 0.490 nan 8.270 nan 0.000 0.391 110 T N -0.861 113.670 114.554 -0.038 0.000 2.856 110 T HA 0.563 4.913 4.350 0.000 0.000 0.283 110 T C 0.121 174.795 174.700 -0.044 0.000 1.008 110 T CA -0.910 61.168 62.100 -0.037 0.000 0.997 110 T CB 0.818 69.664 68.868 -0.036 0.000 0.992 110 T HN 0.471 nan 8.240 nan 0.000 0.454 111 I N 3.640 124.183 120.570 -0.045 0.000 2.372 111 I HA 0.117 4.287 4.170 0.000 0.000 0.298 111 I C 0.556 176.619 176.117 -0.091 0.000 1.137 111 I CA -0.624 60.642 61.300 -0.057 0.000 1.314 111 I CB -0.336 37.621 38.000 -0.071 0.000 1.444 111 I HN 0.549 nan 8.210 nan 0.000 0.541 112 N N 7.000 125.657 118.700 -0.073 0.000 2.381 112 N HA 0.431 5.171 4.740 0.000 0.000 0.241 112 N C -0.556 174.890 175.510 -0.105 0.000 1.279 112 N CA 0.204 53.215 53.050 -0.065 0.000 0.896 112 N CB 1.040 39.508 38.487 -0.032 0.000 1.118 112 N HN 0.421 nan 8.380 nan 0.000 0.438 113 L N 0.681 121.875 121.223 -0.048 0.000 2.482 113 L HA 0.234 4.574 4.340 0.000 0.000 0.263 113 L C -0.198 176.777 176.870 0.175 0.000 0.957 113 L CA -1.157 53.693 54.840 0.017 0.000 0.836 113 L CB 2.194 44.183 42.059 -0.116 0.000 1.324 113 L HN 0.582 nan 8.230 nan 0.000 0.406 114 D N 0.349 120.932 120.400 0.306 0.000 2.419 114 D HA -0.061 4.579 4.640 0.000 0.000 0.236 114 D C -0.139 176.257 176.300 0.160 0.000 1.165 114 D CA -0.014 54.102 54.000 0.193 0.000 0.882 114 D CB 1.467 42.365 40.800 0.162 0.000 1.201 114 D HN 0.542 nan 8.370 nan 0.000 0.443 115 D N 0.688 121.149 120.400 0.101 0.000 2.305 115 D HA -0.021 4.619 4.640 0.000 0.000 0.206 115 D C 1.808 178.153 176.300 0.075 0.000 0.974 115 D CA 0.457 54.506 54.000 0.082 0.000 0.871 115 D CB 0.014 40.847 40.800 0.055 0.000 0.947 115 D HN 0.369 nan 8.370 nan 0.000 0.516 116 R N 0.033 120.572 120.500 0.065 0.000 2.119 116 R HA 0.247 4.587 4.340 0.000 0.000 0.222 116 R C 0.181 176.509 176.300 0.046 0.000 1.088 116 R CA 0.627 56.755 56.100 0.047 0.000 0.984 116 R CB 0.264 30.583 30.300 0.031 0.000 0.884 116 R HN -0.075 nan 8.270 nan 0.000 0.447 117 S N 0.200 115.924 115.700 0.040 0.000 2.540 117 S HA 0.215 4.685 4.470 0.000 0.000 0.275 117 S C -1.275 173.346 174.600 0.036 0.000 1.123 117 S CA -0.993 57.205 58.200 -0.002 0.000 0.907 117 S CB 1.436 64.542 63.200 -0.156 0.000 1.081 117 S HN 0.322 nan 8.310 nan 0.000 0.476 118 H N 0.568 119.632 119.070 -0.010 0.000 2.487 118 H HA 0.473 5.029 4.556 0.000 0.000 0.333 118 H C -1.023 174.336 175.328 0.052 0.000 1.114 118 H CA -0.512 55.589 56.048 0.088 0.000 1.310 118 H CB 0.388 30.198 29.762 0.079 0.000 1.462 118 H HN 0.528 nan 8.280 nan 0.000 0.516 119 W N 1.589 122.875 121.300 -0.024 0.000 1.940 119 W HA 0.507 5.167 4.660 0.000 0.000 0.516 119 W C 0.344 176.847 176.519 -0.028 0.000 2.058 119 W CA 0.305 57.609 57.345 -0.068 0.000 2.332 119 W CB 0.320 29.763 29.460 -0.027 0.000 1.870 119 W HN 0.975 nan 8.180 nan 0.000 0.766 120 G N -0.008 108.958 108.800 0.278 0.000 2.733 120 G HA2 0.415 4.375 3.960 0.000 0.000 0.223 120 G HA3 0.415 4.375 3.960 0.000 0.000 0.223 120 G C -0.669 174.300 174.900 0.115 0.000 3.546 120 G CA -0.552 44.644 45.100 0.159 0.000 0.654 120 G HN 0.736 nan 8.290 nan 0.000 0.432 121 G N 0.159 109.020 108.800 0.103 0.000 2.613 121 G HA2 0.664 4.624 3.960 0.000 0.000 0.303 121 G HA3 0.664 4.624 3.960 0.000 0.000 0.303 121 G C -0.176 174.745 174.900 0.035 0.000 1.312 121 G CA -0.621 44.520 45.100 0.068 0.000 1.036 121 G HN 0.364 nan 8.290 nan 0.000 0.513 122 D N -1.281 119.133 120.400 0.023 0.000 2.380 122 D HA 0.272 4.912 4.640 0.000 0.000 0.254 122 D C -0.470 175.831 176.300 0.001 0.000 1.288 122 D CA 0.280 54.290 54.000 0.017 0.000 1.008 122 D CB 1.521 42.330 40.800 0.014 0.000 1.099 122 D HN 0.123 nan 8.370 nan 0.000 0.537 123 L N 0.190 121.420 121.223 0.011 0.000 2.392 123 L HA 0.140 4.480 4.340 0.000 0.000 0.262 123 L C -1.127 175.757 176.870 0.023 0.000 1.498 123 L CA -0.268 54.566 54.840 -0.010 0.000 0.820 123 L CB 0.395 42.417 42.059 -0.062 0.000 0.990 123 L HN 0.129 nan 8.230 nan 0.000 0.520 124 K N 1.979 122.373 120.400 -0.010 0.000 2.150 124 K HA 0.375 4.695 4.320 0.000 0.000 0.261 124 K C 0.426 176.993 176.600 -0.054 0.000 1.127 124 K CA -0.104 56.162 56.287 -0.036 0.000 0.989 124 K CB 0.187 32.671 32.500 -0.025 0.000 1.475 124 K HN 0.611 nan 8.250 nan 0.000 0.391 125 T N -0.937 113.548 114.554 -0.116 0.000 2.788 125 T HA 0.448 4.798 4.350 0.000 0.000 0.280 125 T C 0.546 175.200 174.700 -0.076 0.000 0.984 125 T CA -0.610 61.391 62.100 -0.166 0.000 0.972 125 T CB 0.855 69.397 68.868 -0.544 0.000 1.039 125 T HN 0.356 nan 8.240 nan 0.000 0.530 126 I N 1.517 122.099 120.570 0.021 0.000 2.641 126 I HA 0.254 4.424 4.170 0.000 0.000 0.275 126 I C -0.830 175.400 176.117 0.189 0.000 1.129 126 I CA -0.795 60.552 61.300 0.078 0.000 1.094 126 I CB 1.182 39.222 38.000 0.067 0.000 1.232 126 I HN 0.438 nan 8.210 nan 0.000 0.503 127 L N 5.113 126.484 121.223 0.246 0.000 2.439 127 L HA 0.492 4.832 4.340 0.000 0.000 0.261 127 L C -0.334 176.732 176.870 0.326 0.000 1.153 127 L CA 0.230 55.286 54.840 0.360 0.000 0.808 127 L CB 0.588 42.931 42.059 0.474 0.000 1.126 127 L HN 0.500 nan 8.230 nan 0.000 0.460 128 H N 1.603 120.788 119.070 0.192 0.000 3.273 128 H HA 0.254 4.810 4.556 0.000 0.000 0.312 128 H C -1.347 174.091 175.328 0.182 0.000 1.301 128 H CA -0.073 56.067 56.048 0.153 0.000 1.578 128 H CB 0.781 30.631 29.762 0.148 0.000 2.161 128 H HN 0.808 nan 8.280 nan 0.000 0.399 129 T N 1.106 115.676 114.554 0.028 0.000 2.893 129 T HA 0.297 4.647 4.350 0.000 0.000 0.279 129 T C 0.740 175.342 174.700 -0.164 0.000 0.991 129 T CA -0.670 61.417 62.100 -0.022 0.000 0.950 129 T CB 1.429 70.350 68.868 0.088 0.000 1.223 129 T HN 0.780 nan 8.240 nan 0.000 0.585 130 N N -1.101 117.565 118.700 -0.058 0.000 2.453 130 N HA 0.091 4.831 4.740 0.000 0.000 0.267 130 N C -0.197 175.282 175.510 -0.053 0.000 1.482 130 N CA -0.523 52.472 53.050 -0.091 0.000 0.841 130 N CB 0.303 38.670 38.487 -0.199 0.000 1.408 130 N HN 0.576 nan 8.380 nan 0.000 0.490 131 M N 2.210 121.761 119.600 -0.082 0.000 2.303 131 M HA 0.217 4.697 4.480 0.000 0.000 0.350 131 M C -2.293 173.870 176.300 -0.228 0.000 1.518 131 M CA -0.582 54.518 55.300 -0.334 0.000 1.070 131 M CB 0.403 32.884 32.600 -0.199 0.000 1.910 131 M HN -0.004 nan 8.290 nan 0.000 0.458 132 P HA 0.042 nan 4.420 nan 0.000 0.272 132 P C -0.254 176.970 177.300 -0.126 0.000 1.248 132 P CA -0.001 62.998 63.100 -0.168 0.000 0.799 132 P CB 0.419 31.950 31.700 -0.282 0.000 0.997 133 N N -1.024 117.588 118.700 -0.146 0.000 2.250 133 N HA -0.012 4.728 4.740 0.000 0.000 0.181 133 N C -0.555 174.881 175.510 -0.123 0.000 1.017 133 N CA 0.446 53.456 53.050 -0.067 0.000 0.866 133 N CB 0.228 38.711 38.487 -0.008 0.000 0.985 133 N HN 0.015 nan 8.380 nan 0.000 0.429 134 V N 1.708 121.514 119.914 -0.180 0.000 2.577 134 V HA 0.386 4.506 4.120 0.000 0.000 0.303 134 V C -1.249 174.792 176.094 -0.090 0.000 1.042 134 V CA -0.921 61.311 62.300 -0.113 0.000 0.872 134 V CB 1.511 33.270 31.823 -0.107 0.000 0.998 134 V HN 0.455 nan 8.190 nan 0.000 0.423 135 N N 1.284 119.970 118.700 -0.023 0.000 2.961 135 N HA 0.224 4.964 4.740 0.000 0.000 0.245 135 N C 0.284 175.862 175.510 0.113 0.000 1.404 135 N CA -0.805 52.269 53.050 0.039 0.000 0.880 135 N CB 1.346 39.843 38.487 0.017 0.000 1.461 135 N HN 0.459 nan 8.380 nan 0.000 0.510 136 E N -0.574 119.723 120.200 0.162 0.000 2.204 136 E HA -0.174 4.176 4.350 0.000 0.000 0.195 136 E C 0.550 177.256 176.600 0.176 0.000 0.990 136 E CA 0.867 57.385 56.400 0.196 0.000 0.821 136 E CB -0.064 29.749 29.700 0.187 0.000 0.750 136 E HN 0.517 nan 8.360 nan 0.000 0.477 137 F N 1.090 121.038 119.950 -0.003 0.000 2.031 137 F HA -0.165 4.362 4.527 0.000 0.000 0.295 137 F C 1.939 177.464 175.800 -0.458 0.000 1.133 137 F CA 1.343 59.259 58.000 -0.139 0.000 1.188 137 F CB -0.187 38.869 39.000 0.094 0.000 0.974 137 F HN 0.028 nan 8.300 nan 0.000 0.473 138 M N -0.235 119.130 119.600 -0.392 0.000 2.686 138 M HA 0.020 4.500 4.480 0.000 0.000 0.246 138 M C 0.066 176.204 176.300 -0.269 0.000 1.096 138 M CA 0.218 55.224 55.300 -0.489 0.000 1.076 138 M CB -2.060 30.430 32.600 -0.185 0.000 1.504 138 M HN 0.355 nan 8.290 nan 0.000 0.524 139 F N 0.595 120.534 119.950 -0.018 0.000 2.983 139 F HA -0.281 4.246 4.527 0.000 0.000 0.288 139 F C 0.923 176.756 175.800 0.054 0.000 0.980 139 F CA 0.427 58.446 58.000 0.032 0.000 0.965 139 F CB -2.367 36.652 39.000 0.032 0.000 0.967 139 F HN 0.327 nan 8.300 nan 0.000 0.800 140 T N -4.698 109.968 114.554 0.187 0.000 3.040 140 T HA 0.033 4.383 4.350 0.000 0.000 0.266 140 T C 1.516 176.290 174.700 0.124 0.000 1.005 140 T CA 0.279 62.450 62.100 0.118 0.000 0.906 140 T CB 0.072 68.955 68.868 0.025 0.000 1.082 140 T HN 0.529 nan 8.240 nan 0.000 0.531 141 N N 1.744 120.543 118.700 0.164 0.000 2.368 141 N HA 0.002 4.742 4.740 0.000 0.000 0.176 141 N C 0.321 175.993 175.510 0.270 0.000 1.021 141 N CA 0.241 53.393 53.050 0.171 0.000 0.888 141 N CB 0.065 38.638 38.487 0.143 0.000 0.995 141 N HN 0.352 nan 8.380 nan 0.000 0.437 142 K N 0.191 120.760 120.400 0.282 0.000 2.110 142 K HA 0.408 4.728 4.320 0.000 0.000 0.263 142 K C -1.140 175.715 176.600 0.425 0.000 0.975 142 K CA -0.681 55.781 56.287 0.292 0.000 0.895 142 K CB 1.411 34.011 32.500 0.166 0.000 1.060 142 K HN 0.245 nan 8.250 nan 0.000 0.448 143 F N -1.128 118.923 119.950 0.169 0.000 2.683 143 F HA 0.373 4.900 4.527 0.000 0.000 0.333 143 F C -1.009 174.896 175.800 0.176 0.000 1.160 143 F CA -1.252 56.831 58.000 0.138 0.000 1.099 143 F CB 0.803 39.903 39.000 0.167 0.000 1.344 143 F HN 0.190 nan 8.300 nan 0.000 0.534 144 K N 2.761 123.153 120.400 -0.014 0.000 2.168 144 K HA 0.835 5.155 4.320 0.000 0.000 0.258 144 K C -0.630 176.040 176.600 0.117 0.000 1.010 144 K CA -0.588 55.686 56.287 -0.022 0.000 0.929 144 K CB 1.457 33.983 32.500 0.043 0.000 0.998 144 K HN 0.945 nan 8.250 nan 0.000 0.479 145 A N 2.086 125.027 122.820 0.202 0.000 2.508 145 A HA 0.161 4.481 4.320 0.000 0.000 0.297 145 A C -1.008 176.562 177.584 -0.022 0.000 1.036 145 A CA -0.737 51.420 52.037 0.200 0.000 0.957 145 A CB 0.674 19.872 19.000 0.331 0.000 1.428 145 A HN 0.759 nan 8.150 nan 0.000 0.393 146 R N 1.984 122.206 120.500 -0.463 0.000 2.399 146 R HA 0.397 4.737 4.340 0.000 0.000 0.324 146 R C 0.054 176.159 176.300 -0.326 0.000 1.030 146 R CA 0.392 56.063 56.100 -0.715 0.000 0.984 146 R CB -0.012 29.316 30.300 -1.619 0.000 0.961 146 R HN 1.007 nan 8.270 nan 0.000 0.433 147 V N 1.908 121.745 119.914 -0.129 0.000 3.019 147 V HA 0.466 4.586 4.120 0.000 0.000 0.317 147 V C 0.309 176.486 176.094 0.138 0.000 1.094 147 V CA -1.363 60.957 62.300 0.033 0.000 1.000 147 V CB 1.764 33.666 31.823 0.132 0.000 1.060 147 V HN 0.802 nan 8.190 nan 0.000 0.443 148 M N 1.583 121.299 119.600 0.193 0.000 2.248 148 M HA 0.240 4.720 4.480 0.000 0.000 0.345 148 M C 0.302 176.650 176.300 0.079 0.000 1.243 148 M CA 0.235 55.600 55.300 0.109 0.000 1.090 148 M CB 1.379 34.014 32.600 0.057 0.000 1.683 148 M HN 0.735 nan 8.290 nan 0.000 0.450 149 V N 2.458 122.351 119.914 -0.036 0.000 2.521 149 V HA 0.104 4.224 4.120 0.000 0.000 0.239 149 V C 0.636 176.706 176.094 -0.041 0.000 1.053 149 V CA 1.285 63.586 62.300 0.001 0.000 1.073 149 V CB 0.370 32.180 31.823 -0.023 0.000 0.746 149 V HN 0.984 nan 8.190 nan 0.000 0.476 150 S N -0.237 115.402 115.700 -0.103 0.000 2.720 150 S HA 0.764 5.234 4.470 0.000 0.000 0.287 150 S C -0.592 173.937 174.600 -0.119 0.000 1.168 150 S CA -0.821 57.327 58.200 -0.087 0.000 0.832 150 S CB 2.794 65.947 63.200 -0.079 0.000 1.166 150 S HN 0.362 nan 8.310 nan 0.000 0.493 151 R N 0.691 121.142 120.500 -0.081 0.000 2.980 151 R HA 0.330 4.670 4.340 0.000 0.000 0.211 151 R C -1.907 174.364 176.300 -0.048 0.000 1.542 151 R CA -0.119 55.934 56.100 -0.079 0.000 0.924 151 R CB -0.358 29.898 30.300 -0.074 0.000 1.492 151 R HN 0.797 nan 8.270 nan 0.000 0.436 152 L N 2.133 123.328 121.223 -0.047 0.000 2.558 152 L HA 0.770 5.110 4.340 0.000 0.000 0.260 152 L C -1.920 174.933 176.870 -0.028 0.000 1.130 152 L CA -1.962 52.859 54.840 -0.032 0.000 1.049 152 L CB 1.498 43.538 42.059 -0.031 0.000 1.758 152 L HN 0.387 nan 8.230 nan 0.000 0.555 153 P HA 0.420 nan 4.420 nan 0.000 0.301 153 P C -1.507 175.783 177.300 -0.017 0.000 1.420 153 P CA -0.290 62.800 63.100 -0.018 0.000 1.006 153 P CB 1.867 33.559 31.700 -0.013 0.000 0.982 154 T N 2.403 116.947 114.554 -0.017 0.000 2.916 154 T HA 0.399 4.749 4.350 0.000 0.000 0.305 154 T C 0.046 174.739 174.700 -0.011 0.000 1.119 154 T CA -0.387 61.704 62.100 -0.014 0.000 1.008 154 T CB 1.415 70.272 68.868 -0.017 0.000 1.129 154 T HN 0.269 nan 8.240 nan 0.000 0.480 155 K N 0.915 121.309 120.400 -0.009 0.000 3.534 155 K HA -0.153 4.167 4.320 0.000 0.000 0.264 155 K C 0.254 176.851 176.600 -0.005 0.000 1.227 155 K CA 1.345 57.629 56.287 -0.006 0.000 0.971 155 K CB -1.095 31.401 32.500 -0.006 0.000 1.352 155 K HN 0.951 nan 8.250 nan 0.000 0.524 156 D N -1.458 118.939 120.400 -0.005 0.000 2.961 156 D HA -0.182 4.458 4.640 0.000 0.000 0.242 156 D C 0.505 176.803 176.300 -0.004 0.000 0.826 156 D CA 2.026 56.024 54.000 -0.004 0.000 1.934 156 D CB -1.472 39.326 40.800 -0.003 0.000 1.290 156 D HN 0.341 nan 8.370 nan 0.000 0.633 157 N N 1.234 119.932 118.700 -0.003 0.000 2.181 157 N HA 0.092 4.832 4.740 0.000 0.000 0.207 157 N C 0.320 175.829 175.510 -0.003 0.000 1.182 157 N CA 0.155 53.203 53.050 -0.002 0.000 0.893 157 N CB 0.096 38.583 38.487 -0.001 0.000 1.032 157 N HN 0.302 nan 8.380 nan 0.000 0.513 158 Q N 0.330 120.128 119.800 -0.004 0.000 2.443 158 Q HA 0.357 4.697 4.340 0.000 0.000 0.232 158 Q C -0.389 175.606 176.000 -0.009 0.000 1.026 158 Q CA -0.234 55.566 55.803 -0.005 0.000 0.924 158 Q CB 1.709 30.445 28.738 -0.004 0.000 1.256 158 Q HN 0.219 nan 8.270 nan 0.000 0.519 159 V N -1.493 118.415 119.914 -0.010 0.000 2.454 159 V HA 0.333 4.453 4.120 0.000 0.000 0.267 159 V C -0.675 175.405 176.094 -0.024 0.000 0.993 159 V CA -0.882 61.407 62.300 -0.017 0.000 0.836 159 V CB 1.105 32.919 31.823 -0.014 0.000 1.055 159 V HN 0.758 nan 8.190 nan 0.000 0.452 160 E N 4.015 124.195 120.200 -0.033 0.000 2.316 160 E HA 0.548 4.898 4.350 0.000 0.000 0.275 160 E C -1.126 175.421 176.600 -0.089 0.000 1.029 160 E CA -0.489 55.884 56.400 -0.045 0.000 0.871 160 E CB 1.179 30.854 29.700 -0.041 0.000 1.022 160 E HN 0.818 nan 8.360 nan 0.000 0.418 161 L N 5.260 126.413 121.223 -0.118 0.000 2.319 161 L HA 0.427 4.767 4.340 0.000 0.000 0.281 161 L C -0.203 176.399 176.870 -0.448 0.000 1.005 161 L CA -0.955 53.717 54.840 -0.279 0.000 0.828 161 L CB 1.350 43.274 42.059 -0.225 0.000 1.227 161 L HN 0.338 nan 8.230 nan 0.000 0.415 162 K N 3.239 123.330 120.400 -0.516 0.000 2.138 162 K HA 0.588 4.908 4.320 0.000 0.000 0.263 162 K C -1.278 174.936 176.600 -0.642 0.000 0.965 162 K CA -0.554 55.481 56.287 -0.420 0.000 0.868 162 K CB 2.114 34.499 32.500 -0.192 0.000 1.083 162 K HN 0.280 nan 8.250 nan 0.000 0.443 163 Y N -0.049 120.213 120.300 -0.063 0.000 2.457 163 Y HA 0.369 4.919 4.550 0.000 0.000 0.343 163 Y C -0.013 175.818 175.900 -0.115 0.000 0.994 163 Y CA -0.833 57.200 58.100 -0.111 0.000 1.031 163 Y CB 2.484 40.839 38.460 -0.176 0.000 1.246 163 Y HN 0.525 nan 8.280 nan 0.000 0.449 164 E N 2.183 122.388 120.200 0.008 0.000 2.304 164 E HA 0.285 4.635 4.350 0.000 0.000 0.277 164 E C -1.908 174.656 176.600 -0.059 0.000 0.898 164 E CA -0.831 55.570 56.400 0.002 0.000 0.764 164 E CB 1.192 30.922 29.700 0.051 0.000 1.216 164 E HN 0.639 nan 8.360 nan 0.000 0.419 165 W N 3.254 124.534 121.300 -0.033 0.000 2.295 165 W HA 0.247 4.907 4.660 0.000 0.000 0.335 165 W C 0.030 176.430 176.519 -0.198 0.000 1.351 165 W CA -0.029 57.254 57.345 -0.102 0.000 1.273 165 W CB 0.603 30.016 29.460 -0.078 0.000 1.214 165 W HN 0.170 nan 8.180 nan 0.000 0.563 166 V N 4.796 124.607 119.914 -0.171 0.000 2.525 166 V HA 0.249 4.369 4.120 0.000 0.000 0.299 166 V C -0.461 175.170 176.094 -0.771 0.000 1.034 166 V CA -1.100 60.916 62.300 -0.474 0.000 0.863 166 V CB 1.393 32.773 31.823 -0.738 0.000 0.999 166 V HN 0.541 nan 8.190 nan 0.000 0.423 167 E N 5.538 125.446 120.200 -0.487 0.000 2.257 167 E HA 0.325 4.675 4.350 0.000 0.000 0.278 167 E C -1.100 175.189 176.600 -0.519 0.000 1.049 167 E CA -0.196 55.957 56.400 -0.412 0.000 0.876 167 E CB 0.516 30.104 29.700 -0.186 0.000 1.035 167 E HN 0.615 nan 8.360 nan 0.000 0.419 168 F N 1.762 121.516 119.950 -0.326 0.000 2.408 168 F HA 0.364 4.891 4.527 0.000 0.000 0.325 168 F C 0.716 176.444 175.800 -0.119 0.000 1.082 168 F CA -0.549 57.268 58.000 -0.304 0.000 1.032 168 F CB 1.746 40.349 39.000 -0.661 0.000 1.259 168 F HN 0.291 nan 8.300 nan 0.000 0.503 169 T N 0.312 114.994 114.554 0.214 0.000 2.921 169 T HA 0.708 5.058 4.350 0.000 0.000 0.297 169 T C -1.000 173.822 174.700 0.203 0.000 1.013 169 T CA -0.860 61.353 62.100 0.188 0.000 0.990 169 T CB 1.034 69.977 68.868 0.125 0.000 1.023 169 T HN 0.445 nan 8.240 nan 0.000 0.447 170 L N 3.564 124.903 121.223 0.193 0.000 2.334 170 L HA 0.634 4.974 4.340 0.000 0.000 0.272 170 L C -1.881 175.041 176.870 0.086 0.000 1.020 170 L CA -2.521 52.404 54.840 0.141 0.000 0.812 170 L CB 1.736 43.868 42.059 0.121 0.000 1.264 170 L HN 0.510 nan 8.230 nan 0.000 0.439 171 P HA 0.116 nan 4.420 nan 0.000 0.274 171 P C -1.067 176.229 177.300 -0.007 0.000 1.237 171 P CA -0.491 62.627 63.100 0.030 0.000 0.793 171 P CB 0.816 32.531 31.700 0.026 0.000 0.977 172 E N 0.419 120.612 120.200 -0.011 0.000 2.289 172 E HA 0.414 4.764 4.350 0.000 0.000 0.278 172 E C 1.064 177.602 176.600 -0.104 0.000 1.032 172 E CA 0.288 56.660 56.400 -0.047 0.000 0.854 172 E CB 0.849 30.546 29.700 -0.005 0.000 1.046 172 E HN 0.825 nan 8.360 nan 0.000 0.409 173 G N 4.128 112.796 108.800 -0.220 0.000 1.929 173 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 173 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 173 G C -0.228 174.289 174.900 -0.639 0.000 2.200 173 G CA -0.285 44.608 45.100 -0.345 0.000 1.552 173 G HN 0.631 nan 8.290 nan 0.000 0.498 174 N N 1.772 120.270 118.700 -0.335 0.000 1.960 174 N HA 0.207 4.947 4.740 0.000 0.000 0.299 174 N C -0.291 175.006 175.510 -0.355 0.000 1.267 174 N CA 1.168 54.075 53.050 -0.239 0.000 0.802 174 N CB -0.114 38.324 38.487 -0.082 0.000 1.031 174 N HN 0.695 nan 8.380 nan 0.000 0.490 175 Y N 0.425 120.703 120.300 -0.036 0.000 2.914 175 Y HA 0.654 5.204 4.550 0.000 0.000 0.324 175 Y C 0.598 176.459 175.900 -0.064 0.000 1.280 175 Y CA -0.891 57.179 58.100 -0.051 0.000 1.133 175 Y CB 0.318 38.757 38.460 -0.035 0.000 1.395 175 Y HN 0.746 nan 8.280 nan 0.000 0.645 176 S N -0.434 115.348 115.700 0.137 0.000 3.025 176 S HA -0.167 4.303 4.470 0.000 0.000 0.857 176 S C 0.613 175.179 174.600 -0.057 0.000 0.978 176 S CA 0.170 58.381 58.200 0.019 0.000 1.339 176 S CB -0.833 62.385 63.200 0.030 0.000 0.955 176 S HN 0.882 nan 8.310 nan 0.000 0.248 177 E N 1.657 121.802 120.200 -0.091 0.000 2.118 177 E HA -0.174 4.176 4.350 0.000 0.000 0.195 177 E C 1.643 178.141 176.600 -0.170 0.000 0.992 177 E CA 1.731 58.048 56.400 -0.139 0.000 0.804 177 E CB -0.549 29.065 29.700 -0.144 0.000 0.741 177 E HN 0.714 nan 8.360 nan 0.000 0.458 178 T N 1.085 115.549 114.554 -0.151 0.000 2.737 178 T HA -0.116 4.234 4.350 0.000 0.000 0.265 178 T C 1.760 176.320 174.700 -0.233 0.000 1.038 178 T CA 1.414 63.407 62.100 -0.178 0.000 1.144 178 T CB -0.233 68.550 68.868 -0.142 0.000 0.866 178 T HN 0.209 nan 8.240 nan 0.000 0.434 179 M N 0.960 120.439 119.600 -0.202 0.000 2.279 179 M HA -0.133 4.347 4.480 0.000 0.000 0.264 179 M C 1.963 178.104 176.300 -0.265 0.000 1.062 179 M CA 1.318 56.469 55.300 -0.248 0.000 1.099 179 M CB -0.333 32.192 32.600 -0.124 0.000 1.394 179 M HN 0.168 nan 8.290 nan 0.000 0.426 180 T N 0.849 115.266 114.554 -0.229 0.000 2.857 180 T HA -0.012 4.338 4.350 0.000 0.000 0.266 180 T C 1.644 176.135 174.700 -0.349 0.000 1.048 180 T CA 1.246 63.194 62.100 -0.253 0.000 1.139 180 T CB -0.238 68.489 68.868 -0.235 0.000 0.874 180 T HN 0.400 nan 8.240 nan 0.000 0.455 181 I N 1.348 121.702 120.570 -0.360 0.000 2.179 181 I HA -0.173 3.997 4.170 0.000 0.000 0.242 181 I C 2.136 178.035 176.117 -0.364 0.000 1.088 181 I CA 1.420 62.474 61.300 -0.410 0.000 1.357 181 I CB -0.417 37.407 38.000 -0.293 0.000 1.051 181 I HN 0.147 nan 8.210 nan 0.000 0.409 182 D N 0.815 120.984 120.400 -0.384 0.000 2.218 182 D HA -0.136 4.504 4.640 0.000 0.000 0.204 182 D C 2.222 178.366 176.300 -0.260 0.000 0.976 182 D CA 1.062 54.785 54.000 -0.462 0.000 0.853 182 D CB -0.075 40.070 40.800 -1.091 0.000 0.939 182 D HN 0.283 nan 8.370 nan 0.000 0.481 183 L N -0.451 120.637 121.223 -0.225 0.000 2.179 183 L HA 0.013 4.353 4.340 0.000 0.000 0.208 183 L C 2.174 179.012 176.870 -0.054 0.000 1.096 183 L CA 0.481 55.303 54.840 -0.030 0.000 0.779 183 L CB -0.209 41.825 42.059 -0.041 0.000 0.922 183 L HN 0.085 nan 8.230 nan 0.000 0.443 184 M N -0.578 118.867 119.600 -0.258 0.000 2.229 184 M HA -0.151 4.329 4.480 0.000 0.000 0.264 184 M C 1.698 177.979 176.300 -0.033 0.000 1.063 184 M CA 1.414 56.491 55.300 -0.371 0.000 1.114 184 M CB -0.320 31.538 32.600 -1.237 0.000 1.387 184 M HN 0.281 nan 8.290 nan 0.000 0.420 185 N N 0.140 118.836 118.700 -0.007 0.000 2.416 185 N HA -0.070 4.670 4.740 0.000 0.000 0.177 185 N C 1.316 176.898 175.510 0.120 0.000 1.036 185 N CA 0.745 53.880 53.050 0.142 0.000 0.901 185 N CB -0.290 38.296 38.487 0.165 0.000 0.976 185 N HN 0.320 nan 8.380 nan 0.000 0.444 186 N N 1.567 120.344 118.700 0.129 0.000 2.244 186 N HA -0.026 4.714 4.740 0.000 0.000 0.183 186 N C 1.481 177.061 175.510 0.117 0.000 1.016 186 N CA 1.039 54.185 53.050 0.160 0.000 0.866 186 N CB -0.060 38.571 38.487 0.240 0.000 0.980 186 N HN 0.145 nan 8.380 nan 0.000 0.430 187 A N 0.273 123.140 122.820 0.079 0.000 2.014 187 A HA 0.023 4.343 4.320 0.000 0.000 0.218 187 A C 1.941 179.477 177.584 -0.080 0.000 1.163 187 A CA 0.663 52.724 52.037 0.040 0.000 0.652 187 A CB -0.388 18.625 19.000 0.020 0.000 0.808 187 A HN 0.281 nan 8.150 nan 0.000 0.449 188 I N -0.107 120.363 120.570 -0.166 0.000 2.439 188 I HA -0.128 4.042 4.170 0.000 0.000 0.251 188 I C 2.338 178.576 176.117 0.201 0.000 1.139 188 I CA 1.046 62.294 61.300 -0.087 0.000 1.438 188 I CB -1.198 36.793 38.000 -0.014 0.000 1.085 188 I HN 0.133 nan 8.210 nan 0.000 0.427 189 V N 0.705 120.731 119.914 0.187 0.000 2.379 189 V HA -0.165 3.955 4.120 0.000 0.000 0.245 189 V C 2.382 178.640 176.094 0.273 0.000 1.044 189 V CA 1.325 63.770 62.300 0.243 0.000 1.036 189 V CB -0.601 31.319 31.823 0.162 0.000 0.664 189 V HN 0.372 nan 8.190 nan 0.000 0.453 190 E N -0.683 119.647 120.200 0.217 0.000 2.204 190 E HA -0.239 4.111 4.350 0.000 0.000 0.195 190 E C 2.132 178.870 176.600 0.231 0.000 0.990 190 E CA 1.054 57.568 56.400 0.191 0.000 0.821 190 E CB -0.191 29.605 29.700 0.162 0.000 0.750 190 E HN 0.704 nan 8.360 nan 0.000 0.477 191 H N -0.473 118.744 119.070 0.245 0.000 2.395 191 H HA -0.144 4.412 4.556 0.000 0.000 0.299 191 H C 1.901 177.356 175.328 0.211 0.000 1.070 191 H CA 1.214 57.415 56.048 0.256 0.000 1.356 191 H CB 0.027 30.053 29.762 0.439 0.000 1.401 191 H HN 0.220 nan 8.280 nan 0.000 0.524 192 Y N 1.433 121.809 120.300 0.126 0.000 2.314 192 Y HA -0.034 4.516 4.550 0.000 0.000 0.293 192 Y C 1.907 177.813 175.900 0.011 0.000 1.129 192 Y CA 0.928 59.062 58.100 0.057 0.000 1.201 192 Y CB -0.323 38.224 38.460 0.145 0.000 0.999 192 Y HN 0.106 nan 8.280 nan 0.000 0.541 193 L N 0.907 122.140 121.223 0.016 0.000 2.660 193 L HA 0.059 4.399 4.340 0.000 0.000 0.238 193 L C 1.644 178.451 176.870 -0.105 0.000 1.161 193 L CA 0.775 55.572 54.840 -0.071 0.000 0.937 193 L CB -0.244 41.849 42.059 0.057 0.000 1.122 193 L HN 0.190 nan 8.230 nan 0.000 0.435 194 K N -1.606 118.700 120.400 -0.155 0.000 2.601 194 K HA 0.125 4.445 4.320 0.000 0.000 0.214 194 K C 0.869 177.353 176.600 -0.194 0.000 1.628 194 K CA 0.180 56.384 56.287 -0.138 0.000 1.036 194 K CB 1.054 33.506 32.500 -0.081 0.000 1.352 194 K HN 0.058 nan 8.250 nan 0.000 0.607 195 V N -1.134 118.609 119.914 -0.286 0.000 3.161 195 V HA 0.159 4.279 4.120 0.000 0.000 0.228 195 V C 1.842 177.786 176.094 -0.250 0.000 1.415 195 V CA 0.859 62.994 62.300 -0.274 0.000 1.285 195 V CB 0.548 32.136 31.823 -0.391 0.000 1.100 195 V HN 0.307 nan 8.190 nan 0.000 0.478 196 G N 2.363 110.980 108.800 -0.306 0.000 2.666 196 G HA2 -0.273 3.687 3.960 0.000 0.000 0.215 196 G HA3 -0.273 3.687 3.960 0.000 0.000 0.215 196 G C 1.445 176.101 174.900 -0.406 0.000 1.294 196 G CA 1.345 46.280 45.100 -0.275 0.000 0.811 196 G HN 0.594 nan 8.290 nan 0.000 0.594 197 R N 0.267 120.235 120.500 -0.886 0.000 2.249 197 R HA -0.035 4.305 4.340 0.000 0.000 0.230 197 R C 2.168 178.334 176.300 -0.223 0.000 1.121 197 R CA 1.636 57.449 56.100 -0.479 0.000 0.997 197 R CB -0.374 29.625 30.300 -0.502 0.000 0.867 197 R HN 0.451 nan 8.270 nan 0.000 0.465 198 Q N -0.032 119.638 119.800 -0.217 0.000 2.354 198 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 198 Q C 0.885 176.828 176.000 -0.095 0.000 0.933 198 Q CA 0.907 56.632 55.803 -0.131 0.000 0.901 198 Q CB 0.244 28.908 28.738 -0.123 0.000 1.007 198 Q HN 0.442 nan 8.270 nan 0.000 0.495 199 N N -0.900 117.740 118.700 -0.100 0.000 2.322 199 N HA 0.023 4.763 4.740 0.000 0.000 0.186 199 N C 1.110 176.589 175.510 -0.052 0.000 1.037 199 N CA 1.491 54.499 53.050 -0.070 0.000 0.869 199 N CB 0.482 38.926 38.487 -0.072 0.000 1.036 199 N HN 0.238 nan 8.380 nan 0.000 0.439 200 G N -1.060 107.715 108.800 -0.042 0.000 4.167 200 G HA2 -0.033 3.927 3.960 0.000 0.000 0.201 200 G HA3 -0.033 3.927 3.960 0.000 0.000 0.201 200 G C -0.531 174.378 174.900 0.015 0.000 1.186 200 G CA -0.039 45.049 45.100 -0.020 0.000 0.979 200 G HN 0.223 nan 8.290 nan 0.000 0.460 201 V N 3.618 123.554 119.914 0.036 0.000 2.720 201 V HA 0.308 4.428 4.120 0.000 0.000 0.307 201 V C 0.825 177.039 176.094 0.200 0.000 1.071 201 V CA 0.109 62.467 62.300 0.097 0.000 1.199 201 V CB 0.231 32.129 31.823 0.126 0.000 0.900 201 V HN 0.286 nan 8.190 nan 0.000 0.494 202 L N 5.326 126.626 121.223 0.128 0.000 2.543 202 L HA 0.384 4.724 4.340 0.000 0.000 0.231 202 L C 1.439 178.342 176.870 0.054 0.000 1.194 202 L CA -0.312 54.602 54.840 0.123 0.000 0.823 202 L CB 0.075 42.159 42.059 0.041 0.000 1.374 202 L HN 0.646 nan 8.230 nan 0.000 0.507 203 E N -0.519 119.665 120.200 -0.028 0.000 2.481 203 E HA -0.046 4.304 4.350 0.000 0.000 0.195 203 E C 1.650 178.030 176.600 -0.366 0.000 1.047 203 E CA 0.371 56.602 56.400 -0.282 0.000 0.867 203 E CB 0.325 29.936 29.700 -0.148 0.000 0.858 203 E HN 0.551 nan 8.360 nan 0.000 0.513 204 S N 1.807 117.395 115.700 -0.187 0.000 2.341 204 S HA -0.093 4.377 4.470 0.000 0.000 0.216 204 S C 1.188 175.729 174.600 -0.099 0.000 1.034 204 S CA 0.882 59.004 58.200 -0.131 0.000 0.964 204 S CB -0.147 63.028 63.200 -0.041 0.000 0.882 204 S HN 0.382 nan 8.310 nan 0.000 0.469 205 D N 1.847 122.197 120.400 -0.083 0.000 3.085 205 D HA 0.100 4.740 4.640 0.000 0.000 0.243 205 D C -0.444 175.807 176.300 -0.081 0.000 1.232 205 D CA 0.002 53.951 54.000 -0.086 0.000 0.913 205 D CB -0.502 40.259 40.800 -0.066 0.000 1.108 205 D HN 0.320 nan 8.370 nan 0.000 0.468 206 I N 1.191 121.700 120.570 -0.103 0.000 2.322 206 I HA 0.178 4.348 4.170 0.000 0.000 0.292 206 I C 1.346 177.449 176.117 -0.023 0.000 1.060 206 I CA -0.547 60.705 61.300 -0.081 0.000 1.309 206 I CB 1.129 39.037 38.000 -0.152 0.000 1.415 206 I HN 0.064 nan 8.210 nan 0.000 0.492 207 G N 4.795 113.593 108.800 -0.004 0.000 2.483 207 G HA2 0.412 4.372 3.960 0.000 0.000 0.248 207 G HA3 0.412 4.372 3.960 0.000 0.000 0.248 207 G C -0.134 174.759 174.900 -0.011 0.000 1.248 207 G CA -0.228 44.855 45.100 -0.029 0.000 0.838 207 G HN 0.536 nan 8.290 nan 0.000 0.566 208 V N 0.625 120.508 119.914 -0.051 0.000 3.493 208 V HA -0.115 4.005 4.120 0.000 0.000 0.498 208 V C -0.183 175.857 176.094 -0.089 0.000 0.682 208 V CA 0.844 63.081 62.300 -0.105 0.000 2.046 208 V CB -0.690 31.085 31.823 -0.081 0.000 2.479 208 V HN 1.128 nan 8.190 nan 0.000 0.507 209 K N 4.992 125.276 120.400 -0.193 0.000 2.606 209 K HA 0.453 4.773 4.320 0.000 0.000 0.259 209 K C -1.301 175.199 176.600 -0.167 0.000 1.001 209 K CA -0.552 55.688 56.287 -0.079 0.000 0.881 209 K CB 1.203 33.706 32.500 0.006 0.000 1.288 209 K HN 0.374 nan 8.250 nan 0.000 0.452 210 F N 2.455 122.400 119.950 -0.007 0.000 2.420 210 F HA 0.337 4.864 4.527 0.000 0.000 0.352 210 F C 1.227 177.004 175.800 -0.039 0.000 1.108 210 F CA -0.033 57.943 58.000 -0.040 0.000 1.162 210 F CB 0.753 39.698 39.000 -0.093 0.000 1.118 210 F HN 0.350 nan 8.300 nan 0.000 0.510 211 D N -0.034 120.441 120.400 0.125 0.000 2.712 211 D HA 0.457 5.097 4.640 0.000 0.000 0.252 211 D C 0.500 176.812 176.300 0.021 0.000 1.123 211 D CA -0.024 54.032 54.000 0.094 0.000 1.109 211 D CB 2.199 43.115 40.800 0.194 0.000 1.313 211 D HN 0.563 nan 8.370 nan 0.000 0.629 212 T N -3.445 111.098 114.554 -0.018 0.000 3.123 212 T HA 0.158 4.508 4.350 0.000 0.000 0.259 212 T C 0.790 175.409 174.700 -0.135 0.000 0.871 212 T CA -0.383 61.658 62.100 -0.098 0.000 0.857 212 T CB 0.633 69.439 68.868 -0.103 0.000 1.267 212 T HN 0.453 nan 8.240 nan 0.000 0.556 213 R N 1.554 121.943 120.500 -0.184 0.000 2.549 213 R HA 0.503 4.843 4.340 0.000 0.000 0.267 213 R C -0.388 175.637 176.300 -0.458 0.000 1.045 213 R CA -0.726 55.195 56.100 -0.298 0.000 1.115 213 R CB 0.448 30.506 30.300 -0.404 0.000 1.121 213 R HN 0.202 nan 8.270 nan 0.000 0.543 214 N N 1.169 119.599 118.700 -0.450 0.000 2.414 214 N HA 0.093 4.833 4.740 0.000 0.000 0.256 214 N C -0.966 174.334 175.510 -0.349 0.000 1.029 214 N CA -0.516 52.344 53.050 -0.316 0.000 0.948 214 N CB 0.452 38.657 38.487 -0.471 0.000 1.102 214 N HN 0.464 nan 8.380 nan 0.000 0.496 215 F N 3.027 122.903 119.950 -0.123 0.000 2.954 215 F HA 0.258 4.785 4.527 0.000 0.000 0.300 215 F C 1.478 177.240 175.800 -0.064 0.000 1.206 215 F CA -0.214 57.696 58.000 -0.150 0.000 1.345 215 F CB 0.093 38.890 39.000 -0.339 0.000 1.206 215 F HN 0.553 nan 8.300 nan 0.000 0.537 216 R N -0.494 120.017 120.500 0.019 0.000 2.471 216 R HA 0.229 4.569 4.340 0.000 0.000 0.367 216 R C 0.827 177.125 176.300 -0.005 0.000 0.799 216 R CA 0.169 56.227 56.100 -0.069 0.000 1.055 216 R CB 0.011 30.049 30.300 -0.437 0.000 1.704 216 R HN 0.402 nan 8.270 nan 0.000 0.531 217 L N -0.938 120.300 121.223 0.024 0.000 2.270 217 L HA 0.212 4.552 4.340 0.000 0.000 0.210 217 L C 1.863 178.793 176.870 0.101 0.000 1.104 217 L CA 1.509 56.378 54.840 0.048 0.000 0.804 217 L CB 0.167 42.229 42.059 0.005 0.000 0.937 217 L HN 0.306 nan 8.230 nan 0.000 0.450 218 G N -0.978 107.897 108.800 0.125 0.000 3.088 218 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 218 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 218 G C 0.313 175.286 174.900 0.121 0.000 1.159 218 G CA -0.404 44.757 45.100 0.102 0.000 0.760 218 G HN 0.105 nan 8.290 nan 0.000 0.550 219 F N 2.315 122.277 119.950 0.020 0.000 2.543 219 F HA 0.265 4.792 4.527 0.000 0.000 0.375 219 F C 0.058 175.863 175.800 0.008 0.000 1.075 219 F CA -1.016 56.996 58.000 0.019 0.000 1.225 219 F CB 0.669 39.683 39.000 0.023 0.000 1.099 219 F HN -0.064 nan 8.300 nan 0.000 0.561 220 D N 8.407 128.405 120.400 -0.670 0.000 2.168 220 D HA 0.206 4.846 4.640 0.000 0.000 0.246 220 D C -1.803 173.971 176.300 -0.876 0.000 1.050 220 D CA -1.782 51.892 54.000 -0.542 0.000 0.857 220 D CB 2.286 42.891 40.800 -0.326 0.000 1.169 220 D HN 0.335 nan 8.370 nan 0.000 0.453 221 P HA -0.043 nan 4.420 nan 0.000 0.239 221 P C 1.092 178.282 177.300 -0.184 0.000 1.184 221 P CA 0.322 63.276 63.100 -0.243 0.000 0.760 221 P CB 0.753 32.438 31.700 -0.026 0.000 0.884 222 V N -0.223 119.558 119.914 -0.223 0.000 2.635 222 V HA -0.056 4.064 4.120 0.000 0.000 0.233 222 V C 2.550 178.546 176.094 -0.164 0.000 1.097 222 V CA 1.901 64.114 62.300 -0.145 0.000 1.134 222 V CB -1.517 30.240 31.823 -0.110 0.000 0.841 222 V HN 0.039 nan 8.190 nan 0.000 0.496 223 T N 0.050 114.481 114.554 -0.204 0.000 2.821 223 T HA 0.071 4.421 4.350 0.000 0.000 0.267 223 T C 1.495 176.074 174.700 -0.202 0.000 1.046 223 T CA 1.757 63.747 62.100 -0.183 0.000 1.139 223 T CB -0.366 68.389 68.868 -0.188 0.000 0.871 223 T HN 0.911 nan 8.240 nan 0.000 0.454 224 G N 0.630 109.230 108.800 -0.333 0.000 2.157 224 G HA2 -0.195 3.765 3.960 0.000 0.000 0.239 224 G HA3 -0.195 3.765 3.960 0.000 0.000 0.239 224 G C -0.039 174.842 174.900 -0.031 0.000 0.982 224 G CA -0.076 44.881 45.100 -0.238 0.000 0.650 224 G HN 0.500 nan 8.290 nan 0.000 0.527 225 L N 0.131 121.285 121.223 -0.115 0.000 2.323 225 L HA 0.635 4.975 4.340 0.000 0.000 0.265 225 L C 0.735 177.613 176.870 0.013 0.000 1.012 225 L CA -1.532 53.321 54.840 0.022 0.000 0.820 225 L CB 2.226 44.263 42.059 -0.036 0.000 1.334 225 L HN -0.124 nan 8.230 nan 0.000 0.427 226 V N 3.405 123.371 119.914 0.087 0.000 2.393 226 V HA -0.061 4.059 4.120 0.000 0.000 0.257 226 V C 1.442 177.507 176.094 -0.047 0.000 1.040 226 V CA 0.003 62.333 62.300 0.050 0.000 1.097 226 V CB 0.388 32.216 31.823 0.008 0.000 1.101 226 V HN 0.721 nan 8.190 nan 0.000 0.479 227 M N 5.475 125.032 119.600 -0.071 0.000 2.144 227 M HA -0.096 4.384 4.480 0.000 0.000 0.260 227 M C 0.067 176.317 176.300 -0.084 0.000 1.067 227 M CA 1.856 57.086 55.300 -0.116 0.000 1.095 227 M CB -2.207 30.317 32.600 -0.127 0.000 1.365 227 M HN 0.408 nan 8.290 nan 0.000 0.406 228 P HA -0.006 nan 4.420 nan 0.000 0.226 228 P C 0.928 178.209 177.300 -0.030 0.000 1.146 228 P CA 1.820 64.908 63.100 -0.021 0.000 0.773 228 P CB -0.107 31.594 31.700 0.001 0.000 0.772 229 G N -2.196 106.566 108.800 -0.063 0.000 2.212 229 G HA2 -0.228 3.732 3.960 0.000 0.000 0.266 229 G HA3 -0.228 3.732 3.960 0.000 0.000 0.266 229 G C 0.144 174.995 174.900 -0.081 0.000 0.978 229 G CA 0.154 45.217 45.100 -0.062 0.000 0.632 229 G HN 0.383 nan 8.290 nan 0.000 0.537 230 V N 0.138 119.997 119.914 -0.093 0.000 2.777 230 V HA 0.472 4.592 4.120 0.000 0.000 0.306 230 V C -0.102 175.951 176.094 -0.069 0.000 1.112 230 V CA -1.545 60.706 62.300 -0.082 0.000 0.917 230 V CB 1.590 33.421 31.823 0.014 0.000 1.018 230 V HN 0.288 nan 8.190 nan 0.000 0.426 231 Y N 1.440 121.774 120.300 0.058 0.000 2.712 231 Y HA 0.068 4.618 4.550 0.000 0.000 0.333 231 Y C 1.477 177.357 175.900 -0.033 0.000 1.225 231 Y CA 0.678 58.783 58.100 0.008 0.000 1.499 231 Y CB 0.549 38.998 38.460 -0.018 0.000 1.288 231 Y HN 0.629 nan 8.280 nan 0.000 0.575 232 T N 3.820 118.444 114.554 0.116 0.000 2.831 232 T HA -0.121 4.229 4.350 0.000 0.000 0.291 232 T C 0.309 175.031 174.700 0.037 0.000 0.981 232 T CA -0.368 61.773 62.100 0.068 0.000 1.174 232 T CB -0.357 68.553 68.868 0.070 0.000 0.929 232 T HN 0.529 nan 8.240 nan 0.000 0.532 233 N N 5.356 124.087 118.700 0.053 0.000 2.807 233 N HA 0.146 4.886 4.740 0.000 0.000 0.259 233 N C -0.648 174.890 175.510 0.046 0.000 1.149 233 N CA -0.040 53.032 53.050 0.038 0.000 1.042 233 N CB -0.191 38.327 38.487 0.051 0.000 1.367 233 N HN 0.794 nan 8.380 nan 0.000 0.516 234 E N 1.307 121.541 120.200 0.057 0.000 2.539 234 E HA 0.304 4.654 4.350 0.000 0.000 0.332 234 E C -1.347 175.342 176.600 0.147 0.000 0.910 234 E CA -0.585 55.864 56.400 0.081 0.000 0.785 234 E CB 0.619 30.398 29.700 0.132 0.000 1.406 234 E HN 0.477 nan 8.360 nan 0.000 0.391 235 A N 3.263 126.101 122.820 0.030 0.000 2.483 235 A HA 0.391 4.711 4.320 0.000 0.000 0.238 235 A C -0.388 177.219 177.584 0.038 0.000 1.070 235 A CA 0.332 52.392 52.037 0.037 0.000 0.770 235 A CB 0.097 19.066 19.000 -0.052 0.000 1.008 235 A HN 0.645 nan 8.150 nan 0.000 0.497 236 F N -0.979 118.879 119.950 -0.153 0.000 2.421 236 F HA 0.279 4.806 4.527 0.000 0.000 0.270 236 F C 0.627 176.388 175.800 -0.065 0.000 0.894 236 F CA 1.262 59.198 58.000 -0.107 0.000 1.128 236 F CB 0.183 39.104 39.000 -0.132 0.000 1.011 236 F HN 0.745 nan 8.300 nan 0.000 0.788 237 H N -0.718 118.268 119.070 -0.140 0.000 3.151 237 H HA 0.341 4.897 4.556 0.000 0.000 0.333 237 H C -3.032 172.197 175.328 -0.166 0.000 1.093 237 H CA -1.780 54.189 56.048 -0.131 0.000 1.342 237 H CB 1.866 31.631 29.762 0.004 0.000 1.983 237 H HN -0.242 nan 8.280 nan 0.000 0.503 238 P HA 0.105 nan 4.420 nan 0.000 0.266 238 P C -0.669 176.457 177.300 -0.290 0.000 1.193 238 P CA 0.496 63.352 63.100 -0.407 0.000 0.770 238 P CB 0.767 32.197 31.700 -0.450 0.000 0.836 239 D N 1.461 121.802 120.400 -0.098 0.000 3.455 239 D HA 0.357 4.997 4.640 0.000 0.000 0.320 239 D C -0.882 175.390 176.300 -0.046 0.000 1.401 239 D CA -0.462 53.506 54.000 -0.053 0.000 0.982 239 D CB 1.205 42.208 40.800 0.338 0.000 1.397 239 D HN 0.307 nan 8.370 nan 0.000 0.607 240 I N -1.034 119.525 120.570 -0.020 0.000 2.563 240 I HA 0.441 4.611 4.170 0.000 0.000 0.281 240 I C -0.838 175.259 176.117 -0.032 0.000 1.110 240 I CA -0.971 60.247 61.300 -0.137 0.000 1.073 240 I CB 1.370 39.266 38.000 -0.174 0.000 1.215 240 I HN 0.240 nan 8.210 nan 0.000 0.460 241 I N 6.213 126.733 120.570 -0.084 0.000 2.474 241 I HA 0.434 4.604 4.170 0.000 0.000 0.287 241 I C -0.259 175.856 176.117 -0.003 0.000 1.048 241 I CA -0.294 60.992 61.300 -0.023 0.000 1.383 241 I CB 1.279 39.225 38.000 -0.088 0.000 1.412 241 I HN 0.480 nan 8.210 nan 0.000 0.531 242 L N 6.412 127.685 121.223 0.083 0.000 2.371 242 L HA 0.580 4.920 4.340 0.000 0.000 0.262 242 L C -0.594 176.302 176.870 0.044 0.000 1.006 242 L CA -0.669 54.207 54.840 0.061 0.000 0.818 242 L CB 2.301 44.427 42.059 0.113 0.000 1.354 242 L HN 0.455 nan 8.230 nan 0.000 0.415 243 L N 1.408 122.528 121.223 -0.172 0.000 2.331 243 L HA 0.550 4.890 4.340 0.000 0.000 0.268 243 L C -2.246 174.099 176.870 -0.876 0.000 1.015 243 L CA -1.991 52.593 54.840 -0.427 0.000 0.807 243 L CB 1.863 43.676 42.059 -0.409 0.000 1.293 243 L HN 0.244 nan 8.230 nan 0.000 0.451 244 P HA -0.013 nan 4.420 nan 0.000 0.258 244 P C 0.086 176.789 177.300 -0.995 0.000 1.172 244 P CA 0.822 63.057 63.100 -1.443 0.000 0.762 244 P CB 0.208 31.527 31.700 -0.635 0.000 0.764 245 G N 2.747 110.992 108.800 -0.925 0.000 2.324 245 G HA2 -0.132 3.828 3.960 0.000 0.000 0.292 245 G HA3 -0.132 3.828 3.960 0.000 0.000 0.292 245 G C -0.043 174.286 174.900 -0.952 0.000 1.079 245 G CA -0.218 44.379 45.100 -0.838 0.000 1.026 245 G HN 0.889 nan 8.290 nan 0.000 0.506 246 C N -1.486 117.485 119.300 -0.549 0.000 3.199 246 C HA 0.980 5.440 4.460 0.000 0.000 0.392 246 C C 0.658 175.506 174.990 -0.237 0.000 1.050 246 C CA 0.013 58.766 59.018 -0.442 0.000 1.222 246 C CB 1.658 29.180 27.740 -0.364 0.000 1.595 246 C HN 1.901 nan 8.230 nan 0.000 0.560 247 G N 0.804 109.436 108.800 -0.281 0.000 3.021 247 G HA2 0.965 4.925 3.960 0.000 0.000 0.290 247 G HA3 0.965 4.925 3.960 0.000 0.000 0.290 247 G C -1.035 173.853 174.900 -0.019 0.000 1.291 247 G CA -0.098 44.968 45.100 -0.057 0.000 0.834 247 G HN 2.201 nan 8.290 nan 0.000 0.564 248 V N -1.483 118.523 119.914 0.153 0.000 2.623 248 V HA 0.672 4.792 4.120 0.000 0.000 0.304 248 V C -1.427 174.720 176.094 0.087 0.000 1.054 248 V CA -0.918 61.439 62.300 0.094 0.000 0.882 248 V CB 1.453 33.243 31.823 -0.054 0.000 1.002 248 V HN 0.732 nan 8.190 nan 0.000 0.424 249 D N 2.822 123.254 120.400 0.053 0.000 2.210 249 D HA 0.610 5.250 4.640 0.000 0.000 0.249 249 D C -0.377 175.717 176.300 -0.343 0.000 1.078 249 D CA -0.239 53.732 54.000 -0.049 0.000 0.875 249 D CB 1.268 42.023 40.800 -0.075 0.000 1.175 249 D HN 0.573 nan 8.370 nan 0.000 0.440 250 F N 1.671 121.676 119.950 0.092 0.000 2.802 250 F HA 0.144 4.671 4.527 0.000 0.000 0.346 250 F C 1.626 177.439 175.800 0.022 0.000 1.229 250 F CA -0.370 57.633 58.000 0.004 0.000 1.142 250 F CB 0.935 39.764 39.000 -0.285 0.000 1.146 250 F HN 0.356 nan 8.300 nan 0.000 0.510 251 T N -1.404 113.197 114.554 0.078 0.000 2.904 251 T HA -0.084 4.266 4.350 0.000 0.000 0.267 251 T C 0.906 175.399 174.700 -0.345 0.000 1.059 251 T CA 1.292 63.298 62.100 -0.157 0.000 1.137 251 T CB -0.170 68.462 68.868 -0.395 0.000 0.879 251 T HN 0.251 nan 8.240 nan 0.000 0.467 252 H N 0.275 119.377 119.070 0.053 0.000 2.528 252 H HA 0.598 5.154 4.556 0.000 0.000 0.256 252 H C -0.422 174.940 175.328 0.056 0.000 1.204 252 H CA -0.197 55.830 56.048 -0.035 0.000 0.955 252 H CB 0.359 30.031 29.762 -0.151 0.000 1.817 252 H HN 0.106 nan 8.280 nan 0.000 0.579 253 S N 0.471 116.310 115.700 0.232 0.000 2.566 253 S HA 0.329 4.799 4.470 0.000 0.000 0.273 253 S C 0.489 175.203 174.600 0.191 0.000 1.157 253 S CA -0.703 57.672 58.200 0.292 0.000 0.938 253 S CB 1.279 64.771 63.200 0.487 0.000 1.087 253 S HN 0.442 nan 8.310 nan 0.000 0.474 254 R N 3.338 123.915 120.500 0.128 0.000 2.334 254 R HA 0.303 4.643 4.340 0.000 0.000 0.216 254 R C 1.017 177.260 176.300 -0.094 0.000 0.905 254 R CA 0.109 56.220 56.100 0.018 0.000 1.064 254 R CB -0.073 30.248 30.300 0.035 0.000 1.046 254 R HN 0.574 nan 8.270 nan 0.000 0.508 255 L N -0.058 121.109 121.223 -0.095 0.000 2.610 255 L HA -0.018 4.322 4.340 0.000 0.000 0.232 255 L C 2.135 178.686 176.870 -0.531 0.000 1.149 255 L CA 0.549 55.251 54.840 -0.229 0.000 0.872 255 L CB -0.139 41.835 42.059 -0.141 0.000 0.992 255 L HN 0.145 nan 8.230 nan 0.000 0.447 256 S N 1.195 116.424 115.700 -0.786 0.000 2.371 256 S HA -0.130 4.340 4.470 0.000 0.000 0.224 256 S C 1.779 176.016 174.600 -0.606 0.000 1.029 256 S CA 1.602 59.090 58.200 -1.188 0.000 0.978 256 S CB -0.124 62.222 63.200 -1.424 0.000 0.833 256 S HN 0.723 nan 8.310 nan 0.000 0.466 257 N N 1.772 120.259 118.700 -0.356 0.000 2.166 257 N HA -0.083 4.657 4.740 0.000 0.000 0.186 257 N C 1.636 177.027 175.510 -0.197 0.000 1.019 257 N CA 1.203 54.135 53.050 -0.198 0.000 0.856 257 N CB -0.849 37.571 38.487 -0.113 0.000 0.993 257 N HN 0.376 nan 8.380 nan 0.000 0.426 258 L N 0.244 121.326 121.223 -0.236 0.000 2.046 258 L HA 0.070 4.410 4.340 0.000 0.000 0.208 258 L C 1.888 178.606 176.870 -0.252 0.000 1.077 258 L CA 1.451 56.160 54.840 -0.218 0.000 0.747 258 L CB -0.516 41.405 42.059 -0.231 0.000 0.896 258 L HN 0.283 nan 8.230 nan 0.000 0.432 259 L N -0.281 120.744 121.223 -0.330 0.000 2.291 259 L HA 0.122 4.462 4.340 0.000 0.000 0.214 259 L C 1.391 178.057 176.870 -0.341 0.000 1.120 259 L CA 0.635 55.253 54.840 -0.370 0.000 0.799 259 L CB -0.849 40.965 42.059 -0.409 0.000 0.925 259 L HN 0.575 nan 8.230 nan 0.000 0.446 260 G N 1.166 109.851 108.800 -0.193 0.000 2.255 260 G HA2 -0.233 3.727 3.960 0.000 0.000 0.239 260 G HA3 -0.233 3.727 3.960 0.000 0.000 0.239 260 G C -0.143 174.759 174.900 0.002 0.000 1.083 260 G CA -0.384 44.736 45.100 0.033 0.000 0.826 260 G HN 0.286 nan 8.290 nan 0.000 0.493 261 I N 0.563 121.030 120.570 -0.173 0.000 2.563 261 I HA 0.405 4.575 4.170 0.000 0.000 0.276 261 I C 0.524 176.703 176.117 0.102 0.000 1.074 261 I CA -0.660 60.545 61.300 -0.158 0.000 1.124 261 I CB 0.934 38.590 38.000 -0.574 0.000 1.225 261 I HN 0.058 nan 8.210 nan 0.000 0.482 262 R N 3.970 124.577 120.500 0.179 0.000 2.720 262 R HA 0.598 4.938 4.340 0.000 0.000 0.272 262 R C -0.466 175.923 176.300 0.149 0.000 0.991 262 R CA -1.042 55.195 56.100 0.227 0.000 1.010 262 R CB 2.275 32.644 30.300 0.114 0.000 1.141 262 R HN 0.357 nan 8.270 nan 0.000 0.494 263 K N 1.348 121.758 120.400 0.017 0.000 2.118 263 K HA 0.232 4.552 4.320 0.000 0.000 0.267 263 K C 0.917 177.548 176.600 0.051 0.000 0.991 263 K CA -0.406 55.849 56.287 -0.054 0.000 0.916 263 K CB 1.360 33.746 32.500 -0.190 0.000 1.041 263 K HN 0.370 nan 8.250 nan 0.000 0.455 264 R N 1.140 121.700 120.500 0.099 0.000 2.237 264 R HA -0.119 4.221 4.340 0.000 0.000 0.219 264 R C 0.171 176.548 176.300 0.128 0.000 1.080 264 R CA 1.212 57.378 56.100 0.111 0.000 0.995 264 R CB 0.167 30.537 30.300 0.116 0.000 0.875 264 R HN 0.536 nan 8.270 nan 0.000 0.462 265 Q N -0.539 119.341 119.800 0.132 0.000 3.064 265 Q HA 0.184 4.524 4.340 0.000 0.000 0.258 265 Q C -2.246 173.835 176.000 0.135 0.000 0.972 265 Q CA -1.518 54.394 55.803 0.181 0.000 0.761 265 Q CB 1.852 30.683 28.738 0.154 0.000 1.281 265 Q HN -0.014 nan 8.270 nan 0.000 0.455 266 P HA -0.098 nan 4.420 nan 0.000 0.230 266 P C 0.238 177.447 177.300 -0.152 0.000 1.158 266 P CA 0.940 63.978 63.100 -0.103 0.000 0.769 266 P CB 0.134 31.703 31.700 -0.219 0.000 0.807 267 F N -0.748 119.219 119.950 0.028 0.000 2.699 267 F HA 0.002 4.529 4.527 0.000 0.000 0.298 267 F C 1.261 177.071 175.800 0.015 0.000 1.154 267 F CA 0.578 58.593 58.000 0.026 0.000 1.457 267 F CB -0.598 38.416 39.000 0.024 0.000 1.106 267 F HN -0.093 nan 8.300 nan 0.000 0.585 268 Q N 1.925 121.812 119.800 0.145 0.000 2.331 268 Q HA 0.157 4.497 4.340 0.000 0.000 0.257 268 Q C -0.143 175.876 176.000 0.032 0.000 0.957 268 Q CA -0.446 55.401 55.803 0.073 0.000 0.923 268 Q CB 0.889 29.650 28.738 0.039 0.000 1.212 268 Q HN 0.425 nan 8.270 nan 0.000 0.443 269 E N 1.183 121.399 120.200 0.027 0.000 2.366 269 E HA 0.386 4.736 4.350 0.000 0.000 0.266 269 E C 0.059 176.655 176.600 -0.007 0.000 1.015 269 E CA -0.467 55.939 56.400 0.009 0.000 0.906 269 E CB 0.442 30.144 29.700 0.004 0.000 0.979 269 E HN 0.752 nan 8.360 nan 0.000 0.443 270 G N 3.358 112.164 108.800 0.010 0.000 2.491 270 G HA2 -0.169 3.791 3.960 0.000 0.000 0.508 270 G HA3 -0.169 3.791 3.960 0.000 0.000 0.508 270 G C -0.888 174.089 174.900 0.128 0.000 1.143 270 G CA -0.881 44.233 45.100 0.023 0.000 1.277 270 G HN 0.585 nan 8.290 nan 0.000 0.599 271 F N 3.357 123.365 119.950 0.096 0.000 2.894 271 F HA 0.399 4.926 4.527 0.000 0.000 0.310 271 F C 1.295 177.270 175.800 0.292 0.000 1.204 271 F CA -0.787 57.359 58.000 0.243 0.000 1.290 271 F CB 0.069 39.225 39.000 0.261 0.000 1.317 271 F HN 0.241 nan 8.300 nan 0.000 0.545 272 R N 2.255 123.018 120.500 0.439 0.000 2.340 272 R HA 0.403 4.743 4.340 0.000 0.000 0.300 272 R C -0.547 176.080 176.300 0.545 0.000 1.069 272 R CA -0.192 56.136 56.100 0.379 0.000 0.984 272 R CB 1.508 31.913 30.300 0.175 0.000 1.003 272 R HN 0.485 nan 8.270 nan 0.000 0.459 273 I N 2.956 123.857 120.570 0.551 0.000 2.649 273 I HA 0.161 4.331 4.170 0.000 0.000 0.275 273 I C -0.623 175.735 176.117 0.402 0.000 1.153 273 I CA -0.166 61.481 61.300 0.578 0.000 1.069 273 I CB 1.196 39.580 38.000 0.640 0.000 1.227 273 I HN 0.578 nan 8.210 nan 0.000 0.505 274 T N 4.107 118.868 114.554 0.344 0.000 2.771 274 T HA 0.037 4.386 4.350 0.000 0.000 0.290 274 T C 0.609 175.451 174.700 0.236 0.000 1.005 274 T CA -0.001 62.252 62.100 0.255 0.000 0.944 274 T CB 0.700 69.701 68.868 0.221 0.000 1.147 274 T HN 0.568 nan 8.240 nan 0.000 0.534 275 Y N 0.157 120.476 120.300 0.031 0.000 2.314 275 Y HA -0.029 4.521 4.550 0.000 0.000 0.293 275 Y C 1.978 177.891 175.900 0.023 0.000 1.129 275 Y CA 1.403 59.505 58.100 0.003 0.000 1.201 275 Y CB -0.281 38.130 38.460 -0.082 0.000 0.999 275 Y HN 0.664 nan 8.280 nan 0.000 0.541 276 D N 0.027 120.475 120.400 0.080 0.000 2.264 276 D HA -0.154 4.486 4.640 0.000 0.000 0.208 276 D C 1.349 177.637 176.300 -0.021 0.000 0.966 276 D CA 1.449 55.440 54.000 -0.016 0.000 0.864 276 D CB -0.053 40.787 40.800 0.067 0.000 0.933 276 D HN 0.404 nan 8.370 nan 0.000 0.499 277 D N -0.560 119.879 120.400 0.066 0.000 2.348 277 D HA 0.029 4.669 4.640 0.000 0.000 0.211 277 D C 0.867 177.228 176.300 0.101 0.000 0.998 277 D CA 0.200 54.283 54.000 0.139 0.000 0.873 277 D CB 0.367 41.355 40.800 0.313 0.000 0.925 277 D HN 0.296 nan 8.370 nan 0.000 0.524 278 L N 1.576 122.800 121.223 0.001 0.000 2.888 278 L HA 0.159 4.499 4.340 0.000 0.000 0.237 278 L C 0.747 177.531 176.870 -0.144 0.000 1.288 278 L CA -0.198 54.615 54.840 -0.044 0.000 1.110 278 L CB -0.207 41.842 42.059 -0.017 0.000 1.441 278 L HN -0.141 nan 8.230 nan 0.000 0.474 279 E N 1.010 121.133 120.200 -0.127 0.000 2.384 279 E HA 0.205 4.555 4.350 0.000 0.000 0.266 279 E C 0.903 177.423 176.600 -0.134 0.000 1.012 279 E CA 0.629 56.942 56.400 -0.145 0.000 0.901 279 E CB 0.548 30.189 29.700 -0.098 0.000 0.967 279 E HN 0.408 nan 8.360 nan 0.000 0.435 280 G N 2.832 111.535 108.800 -0.161 0.000 2.248 280 G HA2 -0.168 3.792 3.960 0.000 0.000 0.252 280 G HA3 -0.168 3.792 3.960 0.000 0.000 0.252 280 G C 0.253 175.029 174.900 -0.207 0.000 1.085 280 G CA -0.010 44.988 45.100 -0.171 0.000 0.845 280 G HN 0.892 nan 8.290 nan 0.000 0.494 281 G N -0.390 108.262 108.800 -0.247 0.000 5.482 281 G HA2 0.374 4.334 3.960 0.000 0.000 0.208 281 G HA3 0.374 4.334 3.960 0.000 0.000 0.208 281 G C -0.049 174.685 174.900 -0.276 0.000 0.756 281 G CA -0.330 44.626 45.100 -0.240 0.000 0.682 281 G HN 0.377 nan 8.290 nan 0.000 0.405 282 N N 1.226 119.670 118.700 -0.427 0.000 2.483 282 N HA 0.107 4.847 4.740 0.000 0.000 0.264 282 N C 0.325 175.639 175.510 -0.327 0.000 1.197 282 N CA 0.165 52.980 53.050 -0.392 0.000 0.927 282 N CB 1.648 39.778 38.487 -0.595 0.000 1.065 282 N HN 0.203 nan 8.380 nan 0.000 0.461 283 I N 3.501 124.005 120.570 -0.111 0.000 2.505 283 I HA 0.053 4.223 4.170 0.000 0.000 0.287 283 I C -1.888 174.342 176.117 0.189 0.000 1.104 283 I CA -1.489 59.783 61.300 -0.046 0.000 1.387 283 I CB 0.250 38.131 38.000 -0.198 0.000 1.404 283 I HN 0.146 nan 8.210 nan 0.000 0.528 284 P HA 0.038 nan 4.420 nan 0.000 0.267 284 P C -0.304 177.251 177.300 0.424 0.000 1.209 284 P CA -0.047 63.333 63.100 0.467 0.000 0.763 284 P CB 0.658 32.612 31.700 0.423 0.000 0.816 285 A N 4.494 127.522 122.820 0.347 0.000 2.406 285 A HA 0.233 4.553 4.320 0.000 0.000 0.243 285 A C 0.300 177.989 177.584 0.174 0.000 1.082 285 A CA -0.233 51.981 52.037 0.296 0.000 0.786 285 A CB -0.269 18.884 19.000 0.255 0.000 1.029 285 A HN 0.504 nan 8.150 nan 0.000 0.495 286 L N -0.006 121.287 121.223 0.115 0.000 2.475 286 L HA 0.301 4.641 4.340 0.000 0.000 0.253 286 L C 0.102 176.970 176.870 -0.004 0.000 1.198 286 L CA -0.564 54.257 54.840 -0.032 0.000 0.814 286 L CB 0.363 42.388 42.059 -0.056 0.000 1.134 286 L HN 0.688 nan 8.230 nan 0.000 0.478 287 L N 0.700 121.894 121.223 -0.048 0.000 2.309 287 L HA 0.292 4.632 4.340 0.000 0.000 0.282 287 L C -0.248 176.598 176.870 -0.040 0.000 1.036 287 L CA -0.186 54.619 54.840 -0.060 0.000 0.806 287 L CB 1.194 43.184 42.059 -0.114 0.000 1.220 287 L HN 0.370 nan 8.230 nan 0.000 0.429 288 D N 3.431 123.816 120.400 -0.026 0.000 2.357 288 D HA -0.026 4.614 4.640 0.000 0.000 0.265 288 D C 0.874 177.196 176.300 0.037 0.000 1.334 288 D CA 0.356 54.355 54.000 -0.001 0.000 0.984 288 D CB 0.900 41.702 40.800 0.004 0.000 1.077 288 D HN 0.475 nan 8.370 nan 0.000 0.514 289 V N 3.994 123.931 119.914 0.037 0.000 2.407 289 V HA -0.129 3.991 4.120 0.000 0.000 0.245 289 V C 1.412 177.563 176.094 0.095 0.000 1.041 289 V CA 1.414 63.762 62.300 0.080 0.000 1.040 289 V CB -0.036 31.820 31.823 0.054 0.000 0.671 289 V HN 0.469 nan 8.190 nan 0.000 0.455 290 D N -0.061 120.372 120.400 0.055 0.000 2.378 290 D HA -0.003 4.637 4.640 0.000 0.000 0.222 290 D C 1.716 178.040 176.300 0.038 0.000 0.980 290 D CA 1.235 55.260 54.000 0.040 0.000 0.907 290 D CB 0.423 41.237 40.800 0.024 0.000 0.899 290 D HN 0.592 nan 8.370 nan 0.000 0.527 291 A N -0.606 122.249 122.820 0.059 0.000 2.108 291 A HA -0.034 4.286 4.320 0.000 0.000 0.206 291 A C 1.835 179.470 177.584 0.085 0.000 1.212 291 A CA -0.114 51.955 52.037 0.053 0.000 0.843 291 A CB -0.260 18.767 19.000 0.045 0.000 0.902 291 A HN 0.177 nan 8.150 nan 0.000 0.477 292 Y N 1.058 121.350 120.300 -0.013 0.000 2.163 292 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 292 Y C 2.300 178.195 175.900 -0.010 0.000 1.136 292 Y CA 2.333 60.425 58.100 -0.013 0.000 1.147 292 Y CB -0.262 38.190 38.460 -0.014 0.000 0.987 292 Y HN 0.382 nan 8.280 nan 0.000 0.509 293 Q N -0.538 119.188 119.800 -0.124 0.000 2.245 293 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 293 Q C 2.394 178.316 176.000 -0.131 0.000 0.955 293 Q CA 0.766 56.447 55.803 -0.203 0.000 0.870 293 Q CB -0.124 28.576 28.738 -0.064 0.000 0.945 293 Q HN 0.571 nan 8.270 nan 0.000 0.461 294 A N 0.555 123.335 122.820 -0.068 0.000 1.873 294 A HA -0.162 4.158 4.320 0.000 0.000 0.215 294 A C 2.219 179.768 177.584 -0.059 0.000 1.186 294 A CA 1.618 53.627 52.037 -0.046 0.000 0.616 294 A CB -0.671 18.318 19.000 -0.018 0.000 0.823 294 A HN 0.259 nan 8.150 nan 0.000 0.442 295 S N -0.960 114.702 115.700 -0.064 0.000 2.356 295 S HA -0.058 4.412 4.470 0.000 0.000 0.223 295 S C 1.092 175.640 174.600 -0.086 0.000 1.032 295 S CA 0.942 59.107 58.200 -0.059 0.000 1.005 295 S CB -0.652 62.524 63.200 -0.040 0.000 0.867 295 S HN 0.413 nan 8.310 nan 0.000 0.449 376 K N 1.553 121.975 120.400 0.038 0.000 2.527 376 K HA 0.391 4.711 4.320 0.000 0.000 0.260 376 K C -2.310 174.339 176.600 0.083 0.000 0.937 376 K CA -1.648 54.685 56.287 0.075 0.000 0.826 376 K CB 1.768 34.351 32.500 0.138 0.000 1.359 376 K HN 0.155 nan 8.250 nan 0.000 0.434 377 P HA -0.187 nan 4.420 nan 0.000 0.213 377 P C 1.137 178.471 177.300 0.056 0.000 1.170 377 P CA 1.915 65.064 63.100 0.083 0.000 0.898 377 P CB -0.094 31.674 31.700 0.112 0.000 0.787 378 V N -1.940 118.015 119.914 0.068 0.000 0.811 378 V HA -0.446 3.674 4.120 0.000 0.000 0.097 378 V C 1.868 177.929 176.094 -0.055 0.000 1.319 378 V CA 2.621 64.895 62.300 -0.043 0.000 3.129 378 V CB -2.206 29.587 31.823 -0.051 0.000 0.563 378 V HN 0.102 nan 8.190 nan 0.000 0.469 379 I N 0.602 121.150 120.570 -0.037 0.000 2.236 379 I HA -0.201 3.969 4.170 0.000 0.000 0.249 379 I C 1.696 177.792 176.117 -0.035 0.000 1.102 379 I CA 1.928 63.202 61.300 -0.042 0.000 1.365 379 I CB -0.597 37.385 38.000 -0.030 0.000 1.051 379 I HN 0.503 nan 8.210 nan 0.000 0.420 380 K N 3.384 123.772 120.400 -0.020 0.000 2.395 380 K HA 0.091 4.411 4.320 0.000 0.000 0.283 380 K C -2.103 174.485 176.600 -0.020 0.000 1.068 380 K CA -1.142 55.136 56.287 -0.015 0.000 1.039 380 K CB -0.027 32.470 32.500 -0.005 0.000 0.924 380 K HN 0.125 nan 8.250 nan 0.000 0.468 381 P HA 0.071 nan 4.420 nan 0.000 0.278 381 P C -0.769 176.517 177.300 -0.024 0.000 1.266 381 P CA -0.766 62.330 63.100 -0.008 0.000 0.807 381 P CB 0.719 32.429 31.700 0.017 0.000 1.094 382 L N 1.285 122.489 121.223 -0.032 0.000 2.315 382 L HA 0.182 4.522 4.340 0.000 0.000 0.283 382 L C 1.090 177.819 176.870 -0.235 0.000 1.089 382 L CA 0.848 55.618 54.840 -0.118 0.000 0.833 382 L CB -0.293 41.697 42.059 -0.115 0.000 1.170 382 L HN 0.359 nan 8.230 nan 0.000 0.442 383 T N 2.803 117.228 114.554 -0.214 0.000 2.815 383 T HA 0.139 4.489 4.350 0.000 0.000 0.244 383 T C 0.464 174.949 174.700 -0.358 0.000 1.040 383 T CA 0.456 62.425 62.100 -0.219 0.000 1.176 383 T CB 0.055 68.863 68.868 -0.099 0.000 0.880 383 T HN 0.604 nan 8.240 nan 0.000 0.414 384 E N 1.051 121.104 120.200 -0.245 0.000 2.504 384 E HA 0.429 4.779 4.350 0.000 0.000 0.253 384 E C -0.421 176.052 176.600 -0.210 0.000 1.151 384 E CA -0.696 55.583 56.400 -0.203 0.000 0.972 384 E CB 0.823 30.466 29.700 -0.095 0.000 1.247 384 E HN 0.478 nan 8.360 nan 0.000 0.519 385 D N -1.171 119.166 120.400 -0.105 0.000 3.650 385 D HA 0.073 4.713 4.640 0.000 0.000 0.341 385 D C -0.798 175.503 176.300 0.001 0.000 1.479 385 D CA -0.530 53.444 54.000 -0.045 0.000 0.963 385 D CB 0.110 40.909 40.800 -0.001 0.000 1.449 385 D HN 0.209 nan 8.370 nan 0.000 0.601 386 S N -0.238 115.480 115.700 0.031 0.000 2.549 386 S HA 0.216 4.686 4.470 0.000 0.000 0.279 386 S C 0.434 175.060 174.600 0.043 0.000 1.321 386 S CA 0.140 58.362 58.200 0.037 0.000 1.054 386 S CB 0.452 63.680 63.200 0.047 0.000 0.899 386 S HN 0.530 nan 8.310 nan 0.000 0.497 387 K N 0.902 121.323 120.400 0.035 0.000 3.610 387 K HA -0.189 4.131 4.320 0.000 0.000 0.283 387 K C -0.648 175.969 176.600 0.029 0.000 1.210 387 K CA 1.086 57.396 56.287 0.038 0.000 1.026 387 K CB -1.118 31.416 32.500 0.056 0.000 1.295 387 K HN 0.796 nan 8.250 nan 0.000 0.468 388 K N 0.023 120.435 120.400 0.020 0.000 6.568 388 K HA -0.182 4.138 4.320 0.000 0.000 0.743 388 K C -1.042 175.567 176.600 0.014 0.000 1.943 388 K CA 0.998 57.289 56.287 0.007 0.000 1.677 388 K CB -0.527 31.974 32.500 0.002 0.000 1.940 388 K HN 0.344 nan 8.250 nan 0.000 0.318 389 R N 1.633 122.143 120.500 0.017 0.000 2.631 389 R HA 0.150 4.490 4.340 0.000 0.000 0.289 389 R C -0.551 175.792 176.300 0.071 0.000 1.303 389 R CA -0.668 55.456 56.100 0.041 0.000 0.989 389 R CB 1.603 31.934 30.300 0.052 0.000 1.208 389 R HN 0.577 nan 8.270 nan 0.000 0.461 390 S N 1.894 117.624 115.700 0.050 0.000 2.537 390 S HA 0.027 4.497 4.470 0.000 0.000 0.286 390 S C 0.725 175.466 174.600 0.236 0.000 1.299 390 S CA -0.421 57.818 58.200 0.065 0.000 1.067 390 S CB 0.368 63.589 63.200 0.036 0.000 0.864 390 S HN 0.442 nan 8.310 nan 0.000 0.494 391 Y N 1.479 121.828 120.300 0.082 0.000 2.632 391 Y HA 0.075 4.625 4.550 0.000 0.000 0.301 391 Y C 1.132 177.123 175.900 0.152 0.000 1.172 391 Y CA -0.349 57.841 58.100 0.150 0.000 1.328 391 Y CB -1.436 37.116 38.460 0.154 0.000 1.016 391 Y HN 0.761 nan 8.280 nan 0.000 0.529 392 N N 0.310 119.139 118.700 0.215 0.000 2.699 392 N HA -0.190 4.550 4.740 0.000 0.000 0.257 392 N C -0.907 174.669 175.510 0.109 0.000 1.077 392 N CA 0.348 53.456 53.050 0.096 0.000 0.702 392 N CB -1.383 37.093 38.487 -0.019 0.000 0.886 392 N HN 0.274 nan 8.380 nan 0.000 0.549 393 L N 1.495 122.790 121.223 0.120 0.000 2.426 393 L HA 0.202 4.542 4.340 0.000 0.000 0.271 393 L C 2.497 179.418 176.870 0.085 0.000 1.169 393 L CA -0.455 54.456 54.840 0.118 0.000 0.836 393 L CB 0.428 42.547 42.059 0.100 0.000 1.112 393 L HN 0.341 nan 8.230 nan 0.000 0.465 394 I N -0.619 120.010 120.570 0.099 0.000 2.335 394 I HA -0.132 4.038 4.170 0.000 0.000 0.251 394 I C 0.704 176.859 176.117 0.063 0.000 1.129 394 I CA 0.766 62.116 61.300 0.083 0.000 1.402 394 I CB -0.261 37.804 38.000 0.108 0.000 1.069 394 I HN 0.696 nan 8.210 nan 0.000 0.424 395 S N -0.354 115.381 115.700 0.058 0.000 2.661 395 S HA 0.334 4.804 4.470 0.000 0.000 0.268 395 S C -0.010 174.609 174.600 0.032 0.000 1.162 395 S CA -0.821 57.404 58.200 0.041 0.000 0.817 395 S CB 1.039 64.261 63.200 0.038 0.000 1.141 395 S HN 0.144 nan 8.310 nan 0.000 0.477 396 N N 0.660 119.373 118.700 0.022 0.000 2.467 396 N HA 0.073 4.813 4.740 0.000 0.000 0.184 396 N C -0.052 175.463 175.510 0.008 0.000 1.106 396 N CA 0.674 53.732 53.050 0.014 0.000 0.892 396 N CB -0.057 38.436 38.487 0.010 0.000 0.969 396 N HN 0.515 nan 8.380 nan 0.000 0.454 397 D N -0.064 120.341 120.400 0.008 0.000 2.615 397 D HA 0.093 4.733 4.640 0.000 0.000 0.259 397 D C 0.465 176.757 176.300 -0.013 0.000 0.999 397 D CA 0.305 54.305 54.000 -0.001 0.000 0.938 397 D CB 0.295 41.096 40.800 0.002 0.000 1.121 397 D HN -0.081 nan 8.370 nan 0.000 0.487 398 S N 0.157 115.854 115.700 -0.005 0.000 2.596 398 S HA 0.084 4.554 4.470 0.000 0.000 0.260 398 S C 1.573 176.134 174.600 -0.064 0.000 1.336 398 S CA 0.232 58.412 58.200 -0.033 0.000 0.993 398 S CB 1.321 64.529 63.200 0.014 0.000 0.923 398 S HN 0.337 nan 8.310 nan 0.000 0.567 399 T N -1.377 113.064 114.554 -0.188 0.000 3.040 399 T HA 0.278 4.628 4.350 0.000 0.000 0.252 399 T C 0.451 175.080 174.700 -0.119 0.000 1.064 399 T CA 0.053 62.028 62.100 -0.209 0.000 1.110 399 T CB -0.285 68.383 68.868 -0.332 0.000 0.921 399 T HN 0.395 nan 8.240 nan 0.000 0.480 400 F N 3.155 123.162 119.950 0.096 0.000 2.403 400 F HA 0.468 4.995 4.527 0.000 0.000 0.320 400 F C 1.552 177.414 175.800 0.102 0.000 1.176 400 F CA -0.932 57.123 58.000 0.092 0.000 1.206 400 F CB 0.808 39.842 39.000 0.056 0.000 1.235 400 F HN 0.080 nan 8.300 nan 0.000 0.565 401 T N -2.103 112.658 114.554 0.345 0.000 2.889 401 T HA 0.246 4.596 4.350 0.000 0.000 0.278 401 T C 0.065 174.874 174.700 0.183 0.000 0.995 401 T CA -0.891 61.359 62.100 0.251 0.000 0.966 401 T CB 1.225 70.272 68.868 0.300 0.000 1.237 401 T HN 0.604 nan 8.240 nan 0.000 0.591 402 Q N -0.597 119.267 119.800 0.107 0.000 2.228 402 Q HA 0.165 4.505 4.340 0.000 0.000 0.211 402 Q C -1.026 174.960 176.000 -0.023 0.000 0.890 402 Q CA -0.017 55.811 55.803 0.042 0.000 0.953 402 Q CB -0.132 28.575 28.738 -0.051 0.000 1.053 402 Q HN 0.587 nan 8.270 nan 0.000 0.471 403 Y N 0.774 121.093 120.300 0.032 0.000 2.700 403 Y HA 0.245 4.795 4.550 0.000 0.000 0.333 403 Y C 0.047 175.914 175.900 -0.056 0.000 1.036 403 Y CA -0.890 57.186 58.100 -0.040 0.000 1.287 403 Y CB 0.461 38.825 38.460 -0.160 0.000 1.132 403 Y HN -0.104 nan 8.280 nan 0.000 0.510 404 R N 1.755 122.353 120.500 0.163 0.000 2.347 404 R HA 0.209 4.549 4.340 0.000 0.000 0.304 404 R C -0.110 176.219 176.300 0.048 0.000 1.072 404 R CA -0.142 55.986 56.100 0.047 0.000 0.980 404 R CB 0.873 31.161 30.300 -0.020 0.000 0.986 404 R HN 0.410 nan 8.270 nan 0.000 0.448 405 S N 1.979 117.678 115.700 -0.002 0.000 2.549 405 S HA 0.233 4.703 4.470 0.000 0.000 0.297 405 S C 0.198 174.886 174.600 0.147 0.000 1.115 405 S CA -0.785 57.447 58.200 0.053 0.000 1.059 405 S CB 0.531 63.734 63.200 0.004 0.000 1.046 405 S HN 0.767 nan 8.310 nan 0.000 0.506 406 W N 3.894 125.235 121.300 0.068 0.000 2.481 406 W HA 0.043 4.703 4.660 0.000 0.000 0.293 406 W C 1.506 178.125 176.519 0.166 0.000 1.201 406 W CA 0.740 58.143 57.345 0.097 0.000 1.328 406 W CB -0.410 29.107 29.460 0.095 0.000 1.112 406 W HN 0.950 nan 8.180 nan 0.000 0.546 407 Y N 0.786 121.263 120.300 0.294 0.000 2.224 407 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 407 Y C 2.086 178.012 175.900 0.043 0.000 1.146 407 Y CA 2.037 60.231 58.100 0.156 0.000 1.182 407 Y CB -0.512 38.114 38.460 0.277 0.000 0.983 407 Y HN -0.098 nan 8.280 nan 0.000 0.524 408 L N -1.192 120.100 121.223 0.115 0.000 2.240 408 L HA -0.050 4.290 4.340 0.000 0.000 0.211 408 L C 2.441 179.276 176.870 -0.059 0.000 1.106 408 L CA 0.820 55.679 54.840 0.031 0.000 0.793 408 L CB -0.647 41.384 42.059 -0.046 0.000 0.927 408 L HN 0.213 nan 8.230 nan 0.000 0.446 409 A N -1.325 121.408 122.820 -0.146 0.000 2.169 409 A HA -0.138 4.182 4.320 0.000 0.000 0.212 409 A C 1.879 179.289 177.584 -0.291 0.000 1.153 409 A CA 0.467 52.380 52.037 -0.207 0.000 0.756 409 A CB -0.311 18.566 19.000 -0.206 0.000 0.813 409 A HN 0.390 nan 8.150 nan 0.000 0.471 410 Y N 2.207 122.188 120.300 -0.532 0.000 2.256 410 Y HA -0.104 4.446 4.550 0.000 0.000 0.267 410 Y C 1.828 177.475 175.900 -0.421 0.000 1.069 410 Y CA 2.043 59.789 58.100 -0.589 0.000 1.070 410 Y CB -0.239 37.722 38.460 -0.831 0.000 1.020 410 Y HN 0.458 nan 8.280 nan 0.000 0.476 411 N N -1.602 116.905 118.700 -0.320 0.000 2.322 411 N HA -0.032 4.708 4.740 0.000 0.000 0.194 411 N C 0.221 175.413 175.510 -0.531 0.000 1.126 411 N CA 0.673 53.449 53.050 -0.456 0.000 0.845 411 N CB -0.669 37.593 38.487 -0.375 0.000 0.976 411 N HN 0.490 nan 8.380 nan 0.000 0.475 412 Y N -0.704 119.452 120.300 -0.240 0.000 2.430 412 Y HA 0.447 4.997 4.550 0.000 0.000 0.254 412 Y C 1.800 177.588 175.900 -0.186 0.000 1.088 412 Y CA -0.364 57.620 58.100 -0.193 0.000 1.267 412 Y CB 0.615 38.960 38.460 -0.191 0.000 1.204 412 Y HN 0.181 nan 8.280 nan 0.000 0.515 413 G N -0.585 108.163 108.800 -0.087 0.000 2.531 413 G HA2 0.017 3.977 3.960 0.000 0.000 0.253 413 G HA3 0.017 3.977 3.960 0.000 0.000 0.253 413 G C -0.990 173.838 174.900 -0.120 0.000 1.439 413 G CA -0.310 44.724 45.100 -0.110 0.000 1.056 413 G HN -0.048 nan 8.290 nan 0.000 0.555 414 D N 0.110 120.444 120.400 -0.110 0.000 2.347 414 D HA 0.313 4.953 4.640 0.000 0.000 0.235 414 D C -1.597 174.629 176.300 -0.123 0.000 1.149 414 D CA -1.520 52.421 54.000 -0.098 0.000 0.850 414 D CB 1.707 42.467 40.800 -0.067 0.000 1.061 414 D HN -0.126 nan 8.370 nan 0.000 0.487 415 P HA 0.011 nan 4.420 nan 0.000 0.244 415 P C 0.630 177.862 177.300 -0.114 0.000 1.211 415 P CA 0.711 63.708 63.100 -0.172 0.000 0.760 415 P CB 0.363 31.950 31.700 -0.189 0.000 0.961 416 Q N -2.001 117.752 119.800 -0.078 0.000 2.378 416 Q HA 0.101 4.441 4.340 0.000 0.000 0.229 416 Q C 0.709 176.693 176.000 -0.026 0.000 0.882 416 Q CA 1.151 56.925 55.803 -0.048 0.000 0.936 416 Q CB 0.570 29.284 28.738 -0.041 0.000 1.092 416 Q HN 0.277 nan 8.270 nan 0.000 0.535 417 T N -3.612 110.927 114.554 -0.025 0.000 3.328 417 T HA 0.284 4.634 4.350 0.000 0.000 0.305 417 T C 0.570 175.279 174.700 0.015 0.000 0.939 417 T CA 0.015 62.115 62.100 0.001 0.000 0.950 417 T CB 0.640 69.504 68.868 -0.006 0.000 1.182 417 T HN 0.140 nan 8.240 nan 0.000 0.545 418 G N 1.376 110.167 108.800 -0.015 0.000 2.582 418 G HA2 0.545 4.505 3.960 0.000 0.000 0.232 418 G HA3 0.545 4.505 3.960 0.000 0.000 0.232 418 G C 0.640 175.557 174.900 0.029 0.000 1.458 418 G CA -0.566 44.520 45.100 -0.022 0.000 1.062 418 G HN 0.148 nan 8.290 nan 0.000 0.566 419 I N -0.540 119.994 120.570 -0.061 0.000 2.617 419 I HA 0.106 4.276 4.170 0.000 0.000 0.256 419 I C 2.500 178.463 176.117 -0.256 0.000 1.167 419 I CA 0.510 61.725 61.300 -0.141 0.000 1.469 419 I CB -0.068 37.788 38.000 -0.240 0.000 1.098 419 I HN 0.415 nan 8.210 nan 0.000 0.436 420 R N -0.679 119.660 120.500 -0.268 0.000 2.369 420 R HA -0.072 4.268 4.340 0.000 0.000 0.200 420 R C 2.029 178.230 176.300 -0.164 0.000 1.046 420 R CA 0.826 56.718 56.100 -0.347 0.000 1.057 420 R CB -0.129 29.812 30.300 -0.598 0.000 0.888 420 R HN 0.306 nan 8.270 nan 0.000 0.474 421 S N -0.371 115.312 115.700 -0.029 0.000 2.456 421 S HA -0.001 4.469 4.470 0.000 0.000 0.224 421 S C 1.029 175.756 174.600 0.212 0.000 1.035 421 S CA 0.374 58.631 58.200 0.094 0.000 0.940 421 S CB 0.101 63.397 63.200 0.160 0.000 0.799 421 S HN 0.681 nan 8.310 nan 0.000 0.508 422 W N 2.079 123.387 121.300 0.014 0.000 2.714 422 W HA 0.360 5.020 4.660 0.000 0.000 0.353 422 W C 0.151 176.704 176.519 0.058 0.000 0.999 422 W CA 0.312 57.669 57.345 0.021 0.000 1.629 422 W CB -1.327 28.132 29.460 -0.002 0.000 1.106 422 W HN 0.230 nan 8.180 nan 0.000 0.545 423 T N 0.154 114.583 114.554 -0.208 0.000 2.844 423 T HA 0.821 5.171 4.350 0.000 0.000 0.274 423 T C -0.674 174.109 174.700 0.138 0.000 0.991 423 T CA -0.505 61.542 62.100 -0.088 0.000 0.983 423 T CB 2.258 71.086 68.868 -0.067 0.000 1.310 423 T HN 0.047 nan 8.240 nan 0.000 0.596 424 L N 0.075 121.442 121.223 0.241 0.000 2.611 424 L HA 0.366 4.706 4.340 0.000 0.000 0.260 424 L C -1.268 175.676 176.870 0.124 0.000 0.924 424 L CA -0.852 54.125 54.840 0.228 0.000 0.901 424 L CB 2.280 44.424 42.059 0.143 0.000 1.369 424 L HN 0.577 nan 8.230 nan 0.000 0.415 425 L N 2.950 124.102 121.223 -0.118 0.000 2.401 425 L HA 0.292 4.632 4.340 0.000 0.000 0.283 425 L C -0.225 176.562 176.870 -0.138 0.000 1.151 425 L CA 0.268 54.933 54.840 -0.292 0.000 0.942 425 L CB 0.085 41.688 42.059 -0.760 0.000 1.283 425 L HN 0.637 nan 8.230 nan 0.000 0.442 426 C N 0.714 119.988 119.300 -0.044 0.000 2.354 426 C HA 0.486 4.946 4.460 0.000 0.000 0.381 426 C C 0.847 175.849 174.990 0.020 0.000 1.240 426 C CA -0.676 58.337 59.018 -0.008 0.000 2.089 426 C CB 1.506 29.261 27.740 0.024 0.000 2.234 426 C HN 0.610 nan 8.230 nan 0.000 0.544 427 T N 3.069 117.638 114.554 0.025 0.000 2.901 427 T HA 0.120 4.470 4.350 0.000 0.000 0.301 427 T C -1.493 173.237 174.700 0.051 0.000 1.012 427 T CA -0.176 61.952 62.100 0.046 0.000 1.135 427 T CB 0.705 69.579 68.868 0.011 0.000 0.936 427 T HN 0.563 nan 8.240 nan 0.000 0.539 428 P HA -0.135 nan 4.420 nan 0.000 0.214 428 P C -0.111 177.153 177.300 -0.061 0.000 1.172 428 P CA 1.141 64.225 63.100 -0.027 0.000 0.925 428 P CB -0.087 31.572 31.700 -0.068 0.000 0.793 429 D N -3.097 117.266 120.400 -0.060 0.000 5.070 429 D HA -0.113 4.527 4.640 0.000 0.000 0.239 429 D C 0.805 177.056 176.300 -0.082 0.000 1.194 429 D CA 0.425 54.385 54.000 -0.067 0.000 1.284 429 D CB -0.193 40.575 40.800 -0.053 0.000 0.729 429 D HN -0.004 nan 8.370 nan 0.000 0.365 430 V N 1.179 121.043 119.914 -0.084 0.000 2.453 430 V HA -0.180 3.940 4.120 0.000 0.000 0.247 430 V C 2.375 178.433 176.094 -0.061 0.000 1.048 430 V CA 1.984 64.236 62.300 -0.082 0.000 1.049 430 V CB -0.915 30.863 31.823 -0.076 0.000 0.672 430 V HN 0.770 nan 8.190 nan 0.000 0.457 431 T N -3.681 110.846 114.554 -0.045 0.000 2.996 431 T HA -0.230 4.120 4.350 0.000 0.000 0.271 431 T C 1.408 176.087 174.700 -0.035 0.000 1.126 431 T CA 1.053 63.137 62.100 -0.027 0.000 1.103 431 T CB -1.139 67.723 68.868 -0.009 0.000 0.870 431 T HN 0.825 nan 8.240 nan 0.000 0.528 432 C N -0.471 118.798 119.300 -0.053 0.000 5.421 432 C HA 0.054 4.514 4.460 0.000 0.000 0.284 432 C C 1.224 176.189 174.990 -0.042 0.000 1.996 432 C CA 0.507 59.490 59.018 -0.058 0.000 1.808 432 C CB -1.873 25.834 27.740 -0.055 0.000 2.619 432 C HN 1.479 nan 8.230 nan 0.000 0.505 433 G N -1.099 107.683 108.800 -0.030 0.000 2.386 433 G HA2 0.446 4.406 3.960 0.000 0.000 0.302 433 G HA3 0.446 4.406 3.960 0.000 0.000 0.302 433 G C -0.478 174.415 174.900 -0.011 0.000 1.629 433 G CA 0.550 45.637 45.100 -0.021 0.000 0.917 433 G HN 0.912 nan 8.290 nan 0.000 0.676 434 S N 0.611 116.307 115.700 -0.008 0.000 3.697 434 S HA 0.256 4.726 4.470 0.000 0.000 0.207 434 S C 0.356 174.958 174.600 0.003 0.000 1.459 434 S CA -0.355 57.846 58.200 0.001 0.000 1.122 434 S CB -0.408 62.791 63.200 -0.002 0.000 1.311 434 S HN 0.408 nan 8.310 nan 0.000 0.487 435 E N 2.184 122.384 120.200 0.001 0.000 2.299 435 E HA 0.040 4.390 4.350 0.000 0.000 0.272 435 E C -0.015 176.578 176.600 -0.012 0.000 1.043 435 E CA 0.065 56.460 56.400 -0.008 0.000 0.895 435 E CB 0.750 30.443 29.700 -0.012 0.000 1.011 435 E HN 0.632 nan 8.360 nan 0.000 0.432 436 Q N 2.414 122.184 119.800 -0.050 0.000 2.256 436 Q HA 0.282 4.622 4.340 0.000 0.000 0.254 436 Q C -0.039 175.838 176.000 -0.206 0.000 0.916 436 Q CA -0.653 55.098 55.803 -0.087 0.000 0.932 436 Q CB 1.129 29.813 28.738 -0.091 0.000 1.207 436 Q HN 0.440 nan 8.270 nan 0.000 0.426 437 V N 1.807 121.661 119.914 -0.101 0.000 3.385 437 V HA 0.392 4.512 4.120 0.000 0.000 0.301 437 V C -0.877 175.111 176.094 -0.177 0.000 1.082 437 V CA -0.412 61.828 62.300 -0.100 0.000 1.085 437 V CB 0.383 32.218 31.823 0.019 0.000 1.152 437 V HN 0.681 nan 8.190 nan 0.000 0.465 438 Y N -0.617 119.736 120.300 0.088 0.000 2.485 438 Y HA 0.677 5.227 4.550 0.000 0.000 0.345 438 Y C -0.508 175.401 175.900 0.016 0.000 0.998 438 Y CA -0.703 57.468 58.100 0.118 0.000 1.059 438 Y CB 1.845 40.359 38.460 0.090 0.000 1.234 438 Y HN 0.777 nan 8.280 nan 0.000 0.461 439 W N 1.182 122.589 121.300 0.177 0.000 2.719 439 W HA 0.717 5.377 4.660 0.000 0.000 0.352 439 W C -0.726 175.768 176.519 -0.041 0.000 1.085 439 W CA -0.423 56.943 57.345 0.036 0.000 1.187 439 W CB 2.159 31.585 29.460 -0.056 0.000 1.417 439 W HN 0.477 nan 8.180 nan 0.000 0.557 440 S N 0.933 116.726 115.700 0.155 0.000 2.552 440 S HA 0.772 5.242 4.470 0.000 0.000 0.272 440 S C -1.635 172.920 174.600 -0.075 0.000 1.150 440 S CA -1.045 57.145 58.200 -0.017 0.000 0.849 440 S CB 1.044 64.197 63.200 -0.078 0.000 1.113 440 S HN 0.453 nan 8.310 nan 0.000 0.458 441 L N 1.700 122.839 121.223 -0.139 0.000 2.490 441 L HA 0.356 4.696 4.340 0.000 0.000 0.261 441 L C -2.415 174.333 176.870 -0.202 0.000 1.232 441 L CA -1.536 53.204 54.840 -0.168 0.000 0.892 441 L CB 2.007 44.009 42.059 -0.096 0.000 1.085 441 L HN 0.448 nan 8.230 nan 0.000 0.491 442 P HA -0.138 nan 4.420 nan 0.000 0.214 442 P C 0.367 177.565 177.300 -0.172 0.000 1.163 442 P CA 1.322 64.258 63.100 -0.273 0.000 0.883 442 P CB 0.257 31.671 31.700 -0.476 0.000 0.788 443 D N -2.435 117.861 120.400 -0.175 0.000 2.332 443 D HA 0.085 4.725 4.640 0.000 0.000 0.244 443 D C 1.361 177.606 176.300 -0.091 0.000 1.136 443 D CA 0.465 54.397 54.000 -0.114 0.000 0.884 443 D CB -0.190 40.545 40.800 -0.109 0.000 0.906 443 D HN 0.168 nan 8.370 nan 0.000 0.520 444 M N -1.148 118.397 119.600 -0.092 0.000 1.778 444 M HA 0.138 4.618 4.480 0.000 0.000 0.187 444 M C -0.974 175.294 176.300 -0.053 0.000 1.383 444 M CA -0.020 55.236 55.300 -0.074 0.000 0.883 444 M CB 0.763 33.314 32.600 -0.082 0.000 1.599 444 M HN -0.180 nan 8.290 nan 0.000 0.592 445 M N 2.671 122.235 119.600 -0.059 0.000 2.216 445 M HA 0.336 4.816 4.480 0.000 0.000 0.356 445 M C -0.290 175.994 176.300 -0.026 0.000 1.205 445 M CA 0.098 55.376 55.300 -0.037 0.000 1.122 445 M CB 0.740 33.310 32.600 -0.050 0.000 1.571 445 M HN 0.290 nan 8.290 nan 0.000 0.464 446 Q N 1.238 121.041 119.800 0.005 0.000 2.474 446 Q HA 0.039 4.379 4.340 0.000 0.000 0.256 446 Q C -0.548 175.463 176.000 0.018 0.000 1.048 446 Q CA -0.014 55.798 55.803 0.017 0.000 0.922 446 Q CB 0.605 29.365 28.738 0.036 0.000 1.288 446 Q HN 0.454 nan 8.270 nan 0.000 0.484 447 D N 3.160 123.582 120.400 0.037 0.000 2.412 447 D HA 0.061 4.701 4.640 0.000 0.000 0.257 447 D C -2.189 174.186 176.300 0.126 0.000 1.217 447 D CA -0.781 53.266 54.000 0.079 0.000 0.897 447 D CB 0.367 41.230 40.800 0.105 0.000 1.132 447 D HN 0.135 nan 8.370 nan 0.000 0.493 448 P HA -0.016 nan 4.420 nan 0.000 0.267 448 P C 0.842 178.327 177.300 0.310 0.000 1.328 448 P CA -0.091 63.156 63.100 0.245 0.000 0.990 448 P CB 0.613 32.459 31.700 0.243 0.000 1.168 449 V N 2.679 122.687 119.914 0.157 0.000 0.657 449 V HA -0.406 3.714 4.120 0.000 0.000 0.092 449 V C 1.889 178.011 176.094 0.047 0.000 1.242 449 V CA 2.679 65.031 62.300 0.087 0.000 3.205 449 V CB -2.245 29.617 31.823 0.064 0.000 0.430 449 V HN 0.488 nan 8.190 nan 0.000 0.421 450 T N 0.292 114.829 114.554 -0.028 0.000 3.086 450 T HA 0.341 4.691 4.350 0.000 0.000 0.250 450 T C 0.093 174.716 174.700 -0.128 0.000 1.074 450 T CA 0.146 62.181 62.100 -0.108 0.000 0.988 450 T CB -0.215 68.545 68.868 -0.180 0.000 0.988 450 T HN 0.289 nan 8.240 nan 0.000 0.530 451 F N 2.301 122.256 119.950 0.008 0.000 2.506 451 F HA 0.341 4.868 4.527 0.000 0.000 0.351 451 F C 1.213 177.022 175.800 0.015 0.000 1.136 451 F CA -0.242 57.764 58.000 0.009 0.000 1.298 451 F CB 0.566 39.573 39.000 0.011 0.000 1.145 451 F HN -0.254 nan 8.300 nan 0.000 0.593 452 R N 0.305 120.940 120.500 0.225 0.000 2.854 452 R HA 0.452 4.792 4.340 0.000 0.000 0.271 452 R C -0.820 175.559 176.300 0.133 0.000 0.996 452 R CA -1.070 55.110 56.100 0.134 0.000 0.961 452 R CB 1.902 32.250 30.300 0.079 0.000 1.182 452 R HN 0.700 nan 8.270 nan 0.000 0.479 453 S N 0.182 115.939 115.700 0.095 0.000 2.548 453 S HA 0.363 4.833 4.470 0.000 0.000 0.277 453 S C 0.056 174.712 174.600 0.093 0.000 1.315 453 S CA -0.263 57.992 58.200 0.091 0.000 1.050 453 S CB 1.511 64.748 63.200 0.062 0.000 0.918 453 S HN 0.630 nan 8.310 nan 0.000 0.497 454 T N 1.006 115.635 114.554 0.125 0.000 2.700 454 T HA 0.463 4.813 4.350 0.000 0.000 0.307 454 T C -1.790 173.016 174.700 0.177 0.000 1.580 454 T CA -0.858 61.306 62.100 0.107 0.000 0.992 454 T CB 1.001 69.907 68.868 0.064 0.000 1.577 454 T HN 0.579 nan 8.240 nan 0.000 0.496 455 R N 2.511 123.077 120.500 0.110 0.000 2.651 455 R HA 0.491 4.831 4.340 0.000 0.000 0.282 455 R C -1.014 175.267 176.300 -0.031 0.000 1.565 455 R CA -0.537 55.654 56.100 0.151 0.000 1.661 455 R CB 0.716 31.087 30.300 0.117 0.000 1.189 455 R HN 0.597 nan 8.270 nan 0.000 0.621 456 Q N 0.911 120.510 119.800 -0.335 0.000 2.320 456 Q HA 0.261 4.601 4.340 0.000 0.000 0.272 456 Q C -0.006 175.365 176.000 -1.048 0.000 1.023 456 Q CA -0.560 54.964 55.803 -0.465 0.000 0.855 456 Q CB 1.554 30.135 28.738 -0.263 0.000 1.367 456 Q HN 0.400 nan 8.270 nan 0.000 0.406 457 I N -0.269 119.905 120.570 -0.659 0.000 3.620 457 I HA 0.241 4.411 4.170 0.000 0.000 0.305 457 I C 0.232 176.150 176.117 -0.332 0.000 1.243 457 I CA 0.608 61.580 61.300 -0.546 0.000 1.196 457 I CB -0.086 37.833 38.000 -0.136 0.000 1.004 457 I HN 0.382 nan 8.210 nan 0.000 0.487 458 S N 1.313 116.807 115.700 -0.343 0.000 2.846 458 S HA 0.233 4.703 4.470 0.000 0.000 0.249 458 S C 0.417 174.936 174.600 -0.135 0.000 1.028 458 S CA -0.075 58.030 58.200 -0.159 0.000 1.043 458 S CB -0.390 62.754 63.200 -0.092 0.000 0.990 458 S HN 0.762 nan 8.310 nan 0.000 0.564 459 N N -0.244 118.326 118.700 -0.217 0.000 2.381 459 N HA 0.149 4.889 4.740 0.000 0.000 0.248 459 N C -1.015 174.492 175.510 -0.005 0.000 1.430 459 N CA -0.401 52.602 53.050 -0.078 0.000 0.993 459 N CB -0.987 37.469 38.487 -0.050 0.000 1.352 459 N HN -0.007 nan 8.380 nan 0.000 0.520 460 F N 1.636 121.566 119.950 -0.033 0.000 2.471 460 F HA 0.414 4.941 4.527 0.000 0.000 0.353 460 F C -1.591 174.092 175.800 -0.194 0.000 1.113 460 F CA -2.175 55.776 58.000 -0.081 0.000 1.262 460 F CB 0.375 39.323 39.000 -0.086 0.000 1.146 460 F HN -0.066 nan 8.300 nan 0.000 0.578 461 P HA 0.032 nan 4.420 nan 0.000 0.264 461 P C -0.686 176.221 177.300 -0.655 0.000 1.236 461 P CA 0.027 62.827 63.100 -0.501 0.000 0.811 461 P CB 0.092 31.663 31.700 -0.215 0.000 0.840 462 V N 5.008 124.270 119.914 -1.088 0.000 2.529 462 V HA -0.042 4.078 4.120 0.000 0.000 0.292 462 V C 1.891 177.770 176.094 -0.359 0.000 1.028 462 V CA 0.352 62.326 62.300 -0.542 0.000 1.074 462 V CB 0.864 32.445 31.823 -0.403 0.000 0.958 462 V HN 0.451 nan 8.190 nan 0.000 0.481 463 V N 2.142 121.974 119.914 -0.136 0.000 2.825 463 V HA 0.579 4.699 4.120 0.000 0.000 0.246 463 V C 0.845 176.918 176.094 -0.035 0.000 1.068 463 V CA 1.077 63.326 62.300 -0.084 0.000 1.088 463 V CB -0.028 31.741 31.823 -0.090 0.000 0.733 463 V HN 0.987 nan 8.190 nan 0.000 0.468 464 G N -0.404 108.398 108.800 0.004 0.000 2.717 464 G HA2 0.667 4.627 3.960 0.000 0.000 0.300 464 G HA3 0.667 4.627 3.960 0.000 0.000 0.300 464 G C -0.981 174.055 174.900 0.226 0.000 1.424 464 G CA -0.091 45.029 45.100 0.034 0.000 1.033 464 G HN 0.770 nan 8.290 nan 0.000 0.577 465 A N 1.520 124.536 122.820 0.327 0.000 2.310 465 A HA 0.864 5.184 4.320 0.000 0.000 0.299 465 A C 0.067 177.834 177.584 0.304 0.000 1.147 465 A CA -0.477 51.754 52.037 0.323 0.000 0.818 465 A CB 1.381 20.496 19.000 0.190 0.000 1.096 465 A HN 0.737 nan 8.150 nan 0.000 0.495 466 E N 1.606 121.992 120.200 0.310 0.000 2.369 466 E HA 0.506 4.856 4.350 0.000 0.000 0.270 466 E C -1.731 174.963 176.600 0.157 0.000 0.909 466 E CA -0.812 55.730 56.400 0.237 0.000 0.775 466 E CB 1.629 31.516 29.700 0.312 0.000 1.270 466 E HN 0.550 nan 8.360 nan 0.000 0.445 467 L N 3.721 125.015 121.223 0.118 0.000 2.305 467 L HA 0.245 4.585 4.340 0.000 0.000 0.281 467 L C -0.538 176.409 176.870 0.128 0.000 1.085 467 L CA -0.321 54.576 54.840 0.095 0.000 0.813 467 L CB 0.839 42.946 42.059 0.080 0.000 1.157 467 L HN 0.571 nan 8.230 nan 0.000 0.436 468 L N 8.272 129.562 121.223 0.112 0.000 2.640 468 L HA 0.126 4.466 4.340 0.000 0.000 0.280 468 L C -1.735 175.218 176.870 0.138 0.000 1.229 468 L CA -0.332 54.584 54.840 0.126 0.000 0.919 468 L CB 0.008 42.127 42.059 0.100 0.000 1.168 468 L HN 0.568 nan 8.230 nan 0.000 0.496 469 P HA 0.003 nan 4.420 nan 0.000 0.271 469 P C -1.158 176.182 177.300 0.066 0.000 1.601 469 P CA 0.357 63.513 63.100 0.093 0.000 0.856 469 P CB -0.220 31.549 31.700 0.114 0.000 1.820 470 V N 0.253 120.247 119.914 0.134 0.000 2.448 470 V HA 0.311 4.431 4.120 0.000 0.000 0.295 470 V C 0.330 176.590 176.094 0.277 0.000 1.025 470 V CA -0.625 61.753 62.300 0.129 0.000 0.859 470 V CB 1.421 33.297 31.823 0.088 0.000 0.988 470 V HN 0.305 nan 8.190 nan 0.000 0.431 471 H N 1.576 120.646 119.070 0.001 0.000 2.858 471 H HA 0.659 5.215 4.556 0.000 0.000 0.318 471 H C -0.265 175.035 175.328 -0.047 0.000 1.419 471 H CA -0.823 55.215 56.048 -0.017 0.000 1.373 471 H CB 2.263 32.019 29.762 -0.011 0.000 1.915 471 H HN 0.652 nan 8.280 nan 0.000 0.704 472 S N 1.397 117.115 115.700 0.031 0.000 2.530 472 S HA 0.257 4.727 4.470 0.000 0.000 0.322 472 S C -0.504 174.035 174.600 -0.102 0.000 1.085 472 S CA -1.010 57.148 58.200 -0.070 0.000 1.096 472 S CB 1.681 64.822 63.200 -0.099 0.000 0.988 472 S HN 0.347 nan 8.310 nan 0.000 0.466 473 K N 2.551 122.826 120.400 -0.208 0.000 2.299 473 K HA 0.275 4.595 4.320 0.000 0.000 0.268 473 K C -0.167 176.095 176.600 -0.563 0.000 1.075 473 K CA -0.156 55.966 56.287 -0.276 0.000 0.936 473 K CB 1.185 33.561 32.500 -0.208 0.000 1.228 473 K HN 0.758 nan 8.250 nan 0.000 0.454 474 S N 4.640 120.194 115.700 -0.243 0.000 2.516 474 S HA 0.262 4.732 4.470 0.000 0.000 0.282 474 S C 0.001 174.643 174.600 0.069 0.000 1.286 474 S CA -0.144 57.961 58.200 -0.158 0.000 1.066 474 S CB -0.092 63.091 63.200 -0.028 0.000 0.884 474 S HN 0.300 nan 8.310 nan 0.000 0.491 475 F N 3.173 123.146 119.950 0.039 0.000 2.747 475 F HA 0.610 5.137 4.527 0.000 0.000 0.376 475 F C -0.356 175.539 175.800 0.157 0.000 1.256 475 F CA -1.541 56.498 58.000 0.065 0.000 1.121 475 F CB 0.182 39.201 39.000 0.031 0.000 1.654 475 F HN 0.598 nan 8.300 nan 0.000 0.491 476 Y N 1.621 122.047 120.300 0.211 0.000 2.252 476 Y HA 0.211 4.761 4.550 0.000 0.000 0.321 476 Y C -1.223 174.708 175.900 0.052 0.000 1.208 476 Y CA -1.338 56.814 58.100 0.088 0.000 1.258 476 Y CB 0.400 38.892 38.460 0.052 0.000 1.235 476 Y HN 0.484 nan 8.280 nan 0.000 0.408 477 N N 3.348 121.925 118.700 -0.206 0.000 2.706 477 N HA 0.158 4.898 4.740 0.000 0.000 0.240 477 N C -0.235 175.100 175.510 -0.292 0.000 1.039 477 N CA -0.434 52.516 53.050 -0.167 0.000 0.888 477 N CB 1.385 39.839 38.487 -0.056 0.000 1.128 477 N HN 0.758 nan 8.380 nan 0.000 0.512 478 D N 1.174 121.385 120.400 -0.315 0.000 2.378 478 D HA -0.092 4.548 4.640 0.000 0.000 0.222 478 D C 1.063 177.303 176.300 -0.101 0.000 0.980 478 D CA 0.957 54.808 54.000 -0.249 0.000 0.907 478 D CB 0.451 41.183 40.800 -0.113 0.000 0.899 478 D HN 0.437 nan 8.370 nan 0.000 0.527 479 Q N 0.081 119.852 119.800 -0.049 0.000 2.435 479 Q HA 0.122 4.462 4.340 0.000 0.000 0.207 479 Q C 0.893 176.929 176.000 0.061 0.000 0.956 479 Q CA 0.287 56.116 55.803 0.043 0.000 0.917 479 Q CB -0.093 28.680 28.738 0.059 0.000 0.997 479 Q HN 0.294 nan 8.270 nan 0.000 0.497 480 A N 1.165 123.978 122.820 -0.013 0.000 2.567 480 A HA 0.135 4.455 4.320 0.000 0.000 0.236 480 A C 1.685 179.290 177.584 0.035 0.000 1.088 480 A CA 0.942 52.970 52.037 -0.014 0.000 0.776 480 A CB 0.067 19.026 19.000 -0.069 0.000 1.033 480 A HN 0.680 nan 8.150 nan 0.000 0.513 481 V N -2.819 117.109 119.914 0.024 0.000 0.439 481 V HA -0.416 3.704 4.120 0.000 0.000 0.091 481 V C 1.351 177.504 176.094 0.099 0.000 2.586 481 V CA 3.112 65.442 62.300 0.049 0.000 3.733 481 V CB -2.422 29.431 31.823 0.050 0.000 1.009 481 V HN 1.741 nan 8.190 nan 0.000 1.056 482 Y N 1.131 121.429 120.300 -0.003 0.000 2.490 482 Y HA 0.364 4.914 4.550 0.000 0.000 0.285 482 Y C 2.764 178.678 175.900 0.025 0.000 1.117 482 Y CA 1.850 59.959 58.100 0.014 0.000 1.262 482 Y CB 0.299 38.762 38.460 0.006 0.000 1.043 482 Y HN 0.491 nan 8.280 nan 0.000 0.553 483 S N -0.601 115.139 115.700 0.066 0.000 2.446 483 S HA -0.125 4.345 4.470 0.000 0.000 0.225 483 S C 1.973 176.559 174.600 -0.025 0.000 1.016 483 S CA 0.792 58.999 58.200 0.012 0.000 0.943 483 S CB -0.205 63.017 63.200 0.036 0.000 0.786 483 S HN 0.661 nan 8.310 nan 0.000 0.508 484 Q N 0.227 120.014 119.800 -0.021 0.000 2.084 484 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 484 Q C 1.972 177.946 176.000 -0.044 0.000 0.978 484 Q CA 1.350 57.135 55.803 -0.029 0.000 0.844 484 Q CB -0.229 28.501 28.738 -0.014 0.000 0.898 484 Q HN 0.491 nan 8.270 nan 0.000 0.426 485 L N 0.419 121.610 121.223 -0.053 0.000 2.456 485 L HA -0.017 4.323 4.340 0.000 0.000 0.224 485 L C 1.531 178.446 176.870 0.075 0.000 1.148 485 L CA 1.230 56.057 54.840 -0.022 0.000 0.825 485 L CB 0.076 42.084 42.059 -0.085 0.000 0.937 485 L HN 0.290 nan 8.230 nan 0.000 0.450 486 I N -2.194 118.384 120.570 0.012 0.000 3.616 486 I HA 0.022 4.192 4.170 0.000 0.000 0.296 486 I C 2.282 178.464 176.117 0.109 0.000 1.226 486 I CA 0.027 61.405 61.300 0.129 0.000 1.394 486 I CB -0.111 37.879 38.000 -0.017 0.000 1.171 486 I HN 0.077 nan 8.210 nan 0.000 0.442 487 R N 1.450 121.946 120.500 -0.007 0.000 2.189 487 R HA -0.126 4.214 4.340 0.000 0.000 0.223 487 R C 1.896 178.097 176.300 -0.165 0.000 1.092 487 R CA 1.189 57.261 56.100 -0.048 0.000 0.989 487 R CB 0.046 30.322 30.300 -0.041 0.000 0.876 487 R HN 0.428 nan 8.270 nan 0.000 0.457 488 Q N -1.107 118.505 119.800 -0.314 0.000 2.488 488 Q HA -0.105 4.235 4.340 0.000 0.000 0.211 488 Q C 0.745 176.284 176.000 -0.769 0.000 0.967 488 Q CA 0.944 56.317 55.803 -0.718 0.000 0.926 488 Q CB 0.244 28.527 28.738 -0.758 0.000 0.992 488 Q HN 0.400 nan 8.270 nan 0.000 0.506 489 F N -1.274 118.610 119.950 -0.110 0.000 2.680 489 F HA 0.007 4.534 4.527 0.000 0.000 0.290 489 F C 2.553 178.324 175.800 -0.048 0.000 1.114 489 F CA 0.718 58.690 58.000 -0.047 0.000 1.333 489 F CB 0.030 39.015 39.000 -0.026 0.000 1.091 489 F HN 0.051 nan 8.300 nan 0.000 0.606 490 T N -1.432 113.175 114.554 0.089 0.000 2.777 490 T HA -0.082 4.268 4.350 0.000 0.000 0.266 490 T C 1.238 175.938 174.700 0.001 0.000 1.040 490 T CA 0.815 62.941 62.100 0.044 0.000 1.141 490 T CB -0.885 67.997 68.868 0.025 0.000 0.868 490 T HN 0.154 nan 8.240 nan 0.000 0.444 491 S N 0.881 116.548 115.700 -0.056 0.000 2.601 491 S HA 0.471 4.941 4.470 0.000 0.000 0.271 491 S C 0.946 175.499 174.600 -0.078 0.000 1.305 491 S CA -0.948 57.204 58.200 -0.079 0.000 1.022 491 S CB 0.893 64.019 63.200 -0.125 0.000 0.940 491 S HN 0.344 nan 8.310 nan 0.000 0.525 492 L N 1.055 122.249 121.223 -0.048 0.000 2.446 492 L HA 0.163 4.503 4.340 0.000 0.000 0.219 492 L C 0.879 177.749 176.870 0.000 0.000 1.116 492 L CA 0.425 55.258 54.840 -0.012 0.000 0.844 492 L CB -0.489 41.569 42.059 -0.002 0.000 0.970 492 L HN 0.948 nan 8.230 nan 0.000 0.457 493 T N -4.262 110.268 114.554 -0.040 0.000 2.928 493 T HA 0.319 4.669 4.350 0.000 0.000 0.296 493 T C -0.582 174.089 174.700 -0.049 0.000 1.000 493 T CA -0.703 61.397 62.100 0.001 0.000 0.989 493 T CB 1.180 70.022 68.868 -0.043 0.000 1.005 493 T HN -0.042 nan 8.240 nan 0.000 0.442 494 H N 2.666 121.646 119.070 -0.151 0.000 3.224 494 H HA 0.347 4.903 4.556 0.000 0.000 0.265 494 H C 1.297 176.502 175.328 -0.204 0.000 1.461 494 H CA -0.523 55.426 56.048 -0.165 0.000 1.509 494 H CB -0.235 29.438 29.762 -0.148 0.000 1.686 494 H HN 0.471 nan 8.280 nan 0.000 0.514 495 V N 1.981 121.757 119.914 -0.230 0.000 2.273 495 V HA -0.187 3.933 4.120 0.000 0.000 0.242 495 V C 1.759 177.678 176.094 -0.292 0.000 1.035 495 V CA 1.498 63.589 62.300 -0.348 0.000 1.013 495 V CB -0.567 30.888 31.823 -0.613 0.000 0.652 495 V HN 0.613 nan 8.190 nan 0.000 0.452 496 F N 0.654 120.560 119.950 -0.072 0.000 2.113 496 F HA -0.083 4.444 4.527 0.000 0.000 0.297 496 F C 1.656 177.403 175.800 -0.088 0.000 1.103 496 F CA 1.497 59.454 58.000 -0.072 0.000 1.248 496 F CB -0.302 38.661 39.000 -0.062 0.000 0.999 496 F HN 0.208 nan 8.300 nan 0.000 0.475 497 N N 0.669 119.435 118.700 0.110 0.000 3.245 497 N HA 0.086 4.826 4.740 0.000 0.000 0.296 497 N C 0.783 176.262 175.510 -0.052 0.000 1.254 497 N CA -0.047 53.036 53.050 0.054 0.000 1.190 497 N CB -0.051 38.500 38.487 0.107 0.000 1.460 497 N HN 0.054 nan 8.380 nan 0.000 0.538 498 R N 0.299 120.630 120.500 -0.283 0.000 2.236 498 R HA 0.091 4.431 4.340 0.000 0.000 0.208 498 R C -0.258 175.725 176.300 -0.527 0.000 1.036 498 R CA 0.772 56.567 56.100 -0.507 0.000 1.001 498 R CB 0.181 30.000 30.300 -0.802 0.000 0.896 498 R HN 0.379 nan 8.270 nan 0.000 0.464 499 F N 0.960 120.938 119.950 0.046 0.000 2.449 499 F HA 0.308 4.835 4.527 0.000 0.000 0.344 499 F C -1.682 174.147 175.800 0.048 0.000 1.180 499 F CA -2.097 55.927 58.000 0.040 0.000 1.209 499 F CB 1.636 40.658 39.000 0.038 0.000 1.440 499 F HN -0.161 nan 8.300 nan 0.000 0.526 500 P HA 0.035 nan 4.420 nan 0.000 0.245 500 P C 0.514 177.888 177.300 0.124 0.000 1.212 500 P CA 0.748 63.916 63.100 0.114 0.000 0.774 500 P CB 0.552 32.283 31.700 0.052 0.000 0.999 501 E N -0.168 120.125 120.200 0.154 0.000 2.110 501 E HA 0.037 4.387 4.350 0.000 0.000 0.193 501 E C 0.986 177.687 176.600 0.168 0.000 0.950 501 E CA 0.220 56.705 56.400 0.141 0.000 0.840 501 E CB -0.649 29.128 29.700 0.129 0.000 0.809 501 E HN 0.076 nan 8.360 nan 0.000 0.465 502 N N 1.732 120.541 118.700 0.181 0.000 2.454 502 N HA -0.079 4.661 4.740 0.000 0.000 0.260 502 N C 0.063 175.657 175.510 0.140 0.000 1.218 502 N CA 0.329 53.482 53.050 0.172 0.000 0.904 502 N CB 0.661 39.201 38.487 0.087 0.000 1.065 502 N HN 0.066 nan 8.380 nan 0.000 0.462 503 Q N 3.175 123.054 119.800 0.132 0.000 2.373 503 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 503 Q C 0.382 176.449 176.000 0.112 0.000 0.942 503 Q CA 0.392 56.308 55.803 0.189 0.000 0.953 503 Q CB 0.333 29.256 28.738 0.309 0.000 1.022 503 Q HN 0.651 nan 8.270 nan 0.000 0.502 504 I N -1.954 118.555 120.570 -0.100 0.000 4.578 504 I HA -0.058 4.112 4.170 0.000 0.000 0.312 504 I C 1.192 177.203 176.117 -0.177 0.000 1.224 504 I CA 0.349 61.469 61.300 -0.301 0.000 1.318 504 I CB 0.455 37.980 38.000 -0.792 0.000 1.388 504 I HN -0.033 nan 8.210 nan 0.000 0.461 505 L N 1.089 122.267 121.223 -0.075 0.000 2.653 505 L HA 0.423 4.763 4.340 0.000 0.000 0.232 505 L C 1.196 178.209 176.870 0.239 0.000 1.169 505 L CA -0.285 54.595 54.840 0.067 0.000 0.951 505 L CB -0.516 41.527 42.059 -0.027 0.000 1.181 505 L HN 0.179 nan 8.230 nan 0.000 0.460 506 A N 0.472 123.388 122.820 0.160 0.000 2.372 506 A HA 0.331 4.651 4.320 0.000 0.000 0.271 506 A C 0.469 178.129 177.584 0.128 0.000 1.470 506 A CA -0.291 51.846 52.037 0.166 0.000 0.827 506 A CB 0.210 19.291 19.000 0.134 0.000 1.405 506 A HN 0.307 nan 8.150 nan 0.000 0.536 507 R N -0.028 120.529 120.500 0.095 0.000 2.254 507 R HA 0.375 4.715 4.340 0.000 0.000 0.318 507 R C -2.674 173.643 176.300 0.029 0.000 1.031 507 R CA -1.657 54.479 56.100 0.060 0.000 0.905 507 R CB 0.370 30.703 30.300 0.054 0.000 1.050 507 R HN 0.339 nan 8.270 nan 0.000 0.456 508 P HA 0.057 nan 4.420 nan 0.000 0.262 508 P C -2.457 174.819 177.300 -0.041 0.000 1.199 508 P CA -0.789 62.301 63.100 -0.016 0.000 0.763 508 P CB 0.311 31.989 31.700 -0.036 0.000 0.790 509 P HA -0.006 nan 4.420 nan 0.000 0.260 509 P C -0.279 176.987 177.300 -0.057 0.000 1.185 509 P CA 0.397 63.474 63.100 -0.039 0.000 0.763 509 P CB 0.255 31.932 31.700 -0.038 0.000 0.776 510 A N 7.017 129.804 122.820 -0.055 0.000 2.505 510 A HA 0.223 4.543 4.320 0.000 0.000 0.271 510 A C -1.682 175.857 177.584 -0.074 0.000 1.112 510 A CA -0.821 51.175 52.037 -0.068 0.000 0.781 510 A CB -0.945 18.022 19.000 -0.056 0.000 1.059 510 A HN 0.389 nan 8.150 nan 0.000 0.508 511 P HA 0.179 nan 4.420 nan 0.000 0.274 511 P C 0.271 177.508 177.300 -0.105 0.000 1.231 511 P CA -0.044 62.996 63.100 -0.100 0.000 0.790 511 P CB 0.618 32.258 31.700 -0.101 0.000 0.951 512 T N -1.435 113.043 114.554 -0.127 0.000 2.899 512 T HA 0.361 4.711 4.350 0.000 0.000 0.295 512 T C 0.510 175.150 174.700 -0.101 0.000 1.033 512 T CA -0.483 61.525 62.100 -0.153 0.000 1.084 512 T CB -0.401 68.349 68.868 -0.197 0.000 0.979 512 T HN 0.302 nan 8.240 nan 0.000 0.532 513 I N 0.144 120.660 120.570 -0.090 0.000 7.863 513 I HA -0.164 4.006 4.170 0.000 0.000 0.126 513 I C 0.484 176.595 176.117 -0.010 0.000 1.842 513 I CA 0.586 61.894 61.300 0.014 0.000 2.048 513 I CB -2.007 36.026 38.000 0.054 0.000 3.719 513 I HN 0.904 nan 8.210 nan 0.000 0.172 514 T N 5.497 120.068 114.554 0.027 0.000 2.780 514 T HA 0.463 4.813 4.350 0.000 0.000 0.294 514 T C 0.524 175.122 174.700 -0.170 0.000 0.949 514 T CA -0.319 61.770 62.100 -0.018 0.000 1.074 514 T CB 0.740 69.648 68.868 0.067 0.000 0.910 514 T HN 0.514 nan 8.240 nan 0.000 0.501 515 T N 3.705 118.133 114.554 -0.209 0.000 2.767 515 T HA 0.557 4.907 4.350 0.000 0.000 0.288 515 T C -0.242 174.283 174.700 -0.292 0.000 0.963 515 T CA -0.507 61.397 62.100 -0.326 0.000 1.019 515 T CB 0.817 69.561 68.868 -0.206 0.000 0.923 515 T HN 0.325 nan 8.240 nan 0.000 0.468 516 V N 3.038 122.703 119.914 -0.416 0.000 2.709 516 V HA 0.483 4.603 4.120 0.000 0.000 0.308 516 V C 0.304 176.286 176.094 -0.186 0.000 1.062 516 V CA -1.222 60.944 62.300 -0.223 0.000 0.901 516 V CB 2.274 34.021 31.823 -0.128 0.000 1.003 516 V HN 1.064 nan 8.190 nan 0.000 0.425 517 S N 2.513 118.159 115.700 -0.091 0.000 2.568 517 S HA 0.433 4.903 4.470 0.000 0.000 0.282 517 S C -0.307 174.244 174.600 -0.081 0.000 1.338 517 S CA -0.295 57.874 58.200 -0.051 0.000 1.045 517 S CB 1.008 64.225 63.200 0.029 0.000 0.873 517 S HN 0.897 nan 8.310 nan 0.000 0.516 518 E N 1.376 121.560 120.200 -0.027 0.000 2.317 518 E HA 0.158 4.508 4.350 0.000 0.000 0.270 518 E C -1.340 175.255 176.600 -0.008 0.000 0.899 518 E CA -0.623 55.762 56.400 -0.026 0.000 0.814 518 E CB 0.641 30.342 29.700 0.001 0.000 1.296 518 E HN 0.710 nan 8.360 nan 0.000 0.404 519 N N 3.401 122.101 118.700 -0.001 0.000 2.406 519 N HA 0.038 4.778 4.740 0.000 0.000 0.274 519 N C -0.651 174.886 175.510 0.046 0.000 1.249 519 N CA 0.149 53.221 53.050 0.035 0.000 0.951 519 N CB 1.438 39.955 38.487 0.051 0.000 1.241 519 N HN 0.205 nan 8.380 nan 0.000 0.485 520 V N 5.229 125.108 119.914 -0.057 0.000 2.347 520 V HA 0.296 4.416 4.120 0.000 0.000 0.280 520 V C -2.057 173.985 176.094 -0.086 0.000 1.021 520 V CA -2.171 60.053 62.300 -0.127 0.000 0.847 520 V CB 1.476 33.123 31.823 -0.293 0.000 0.990 520 V HN 0.459 nan 8.190 nan 0.000 0.444 521 P HA 0.166 nan 4.420 nan 0.000 0.264 521 P C -0.098 177.165 177.300 -0.061 0.000 1.236 521 P CA 0.233 63.263 63.100 -0.115 0.000 0.811 521 P CB 0.693 32.157 31.700 -0.393 0.000 0.840 522 A N 4.661 127.483 122.820 0.003 0.000 2.327 522 A HA 0.491 4.811 4.320 0.000 0.000 0.255 522 A C 0.246 177.829 177.584 -0.002 0.000 1.099 522 A CA -0.363 51.673 52.037 -0.002 0.000 0.801 522 A CB 0.205 19.225 19.000 0.034 0.000 1.062 522 A HN 0.608 nan 8.150 nan 0.000 0.496 523 L N 1.131 122.341 121.223 -0.022 0.000 2.448 523 L HA 0.193 4.533 4.340 0.000 0.000 0.257 523 L C 0.356 177.180 176.870 -0.076 0.000 1.504 523 L CA -0.291 54.524 54.840 -0.041 0.000 0.852 523 L CB 0.950 42.990 42.059 -0.032 0.000 1.051 523 L HN 0.862 nan 8.230 nan 0.000 0.518 524 T N -0.672 113.802 114.554 -0.133 0.000 2.667 524 T HA 0.096 4.446 4.350 0.000 0.000 0.305 524 T C -0.414 174.133 174.700 -0.255 0.000 1.022 524 T CA 0.409 62.373 62.100 -0.227 0.000 0.995 524 T CB 0.883 69.514 68.868 -0.395 0.000 1.026 524 T HN 0.492 nan 8.240 nan 0.000 0.527 525 D N 0.597 120.826 120.400 -0.284 0.000 2.375 525 D HA 0.238 4.878 4.640 0.000 0.000 0.259 525 D C -0.824 175.365 176.300 -0.184 0.000 1.235 525 D CA -0.478 53.412 54.000 -0.183 0.000 0.924 525 D CB 0.108 40.854 40.800 -0.090 0.000 1.143 525 D HN 0.447 nan 8.370 nan 0.000 0.529 526 H N 1.244 120.269 119.070 -0.074 0.000 2.629 526 H HA 0.446 5.002 4.556 0.000 0.000 0.357 526 H C 1.029 176.338 175.328 -0.032 0.000 1.121 526 H CA -0.122 55.888 56.048 -0.063 0.000 1.406 526 H CB 1.344 31.038 29.762 -0.114 0.000 1.456 526 H HN 0.446 nan 8.280 nan 0.000 0.579 527 G N 0.705 109.584 108.800 0.131 0.000 2.616 527 G HA2 0.173 4.133 3.960 0.000 0.000 0.268 527 G HA3 0.173 4.133 3.960 0.000 0.000 0.268 527 G C -0.184 174.754 174.900 0.063 0.000 1.213 527 G CA -0.558 44.588 45.100 0.077 0.000 0.926 527 G HN 0.656 nan 8.290 nan 0.000 0.523 528 T N -1.205 113.380 114.554 0.051 0.000 2.908 528 T HA 0.353 4.703 4.350 0.000 0.000 0.301 528 T C -0.024 174.706 174.700 0.051 0.000 1.019 528 T CA 0.062 62.191 62.100 0.048 0.000 1.152 528 T CB 0.246 69.142 68.868 0.046 0.000 0.966 528 T HN 0.312 nan 8.240 nan 0.000 0.540 529 L N 4.339 125.590 121.223 0.047 0.000 2.438 529 L HA 0.440 4.780 4.340 0.000 0.000 0.270 529 L C -2.491 174.418 176.870 0.066 0.000 0.972 529 L CA -2.631 52.237 54.840 0.046 0.000 0.831 529 L CB 2.410 44.477 42.059 0.012 0.000 1.273 529 L HN 0.425 nan 8.230 nan 0.000 0.405 530 P HA 0.146 nan 4.420 nan 0.000 0.268 530 P C -0.830 176.531 177.300 0.101 0.000 1.208 530 P CA 0.166 63.346 63.100 0.135 0.000 0.777 530 P CB 0.601 32.383 31.700 0.136 0.000 0.875 531 L N 1.337 122.641 121.223 0.136 0.000 2.271 531 L HA 0.530 4.870 4.340 0.000 0.000 0.265 531 L C 1.159 178.078 176.870 0.082 0.000 1.013 531 L CA -1.200 53.688 54.840 0.079 0.000 0.820 531 L CB 1.213 43.307 42.059 0.059 0.000 1.352 531 L HN 0.282 nan 8.230 nan 0.000 0.443 532 R N 0.176 120.694 120.500 0.029 0.000 2.652 532 R HA 0.139 4.479 4.340 0.000 0.000 0.272 532 R C 0.505 176.834 176.300 0.048 0.000 1.162 532 R CA -0.538 55.578 56.100 0.027 0.000 1.199 532 R CB 0.336 30.631 30.300 -0.007 0.000 1.166 532 R HN 0.532 nan 8.270 nan 0.000 0.597 533 N N -0.329 118.398 118.700 0.044 0.000 2.463 533 N HA -0.037 4.703 4.740 0.000 0.000 0.181 533 N C -0.521 175.003 175.510 0.023 0.000 1.078 533 N CA 0.562 53.647 53.050 0.059 0.000 0.902 533 N CB 0.357 38.876 38.487 0.053 0.000 0.970 533 N HN 0.433 nan 8.380 nan 0.000 0.451 534 S N -0.201 115.494 115.700 -0.008 0.000 2.382 534 S HA 0.360 4.830 4.470 0.000 0.000 0.228 534 S C -0.378 174.193 174.600 -0.049 0.000 0.996 534 S CA -0.816 57.364 58.200 -0.032 0.000 1.094 534 S CB -0.075 63.113 63.200 -0.019 0.000 1.209 534 S HN 0.036 nan 8.310 nan 0.000 0.420 535 I N 2.948 123.470 120.570 -0.079 0.000 2.683 535 I HA 0.249 4.419 4.170 0.000 0.000 0.286 535 I C 1.475 177.555 176.117 -0.062 0.000 1.175 535 I CA 0.334 61.585 61.300 -0.081 0.000 1.429 535 I CB 0.249 38.179 38.000 -0.116 0.000 1.371 535 I HN 0.848 nan 8.210 nan 0.000 0.569 536 G N 3.847 112.614 108.800 -0.055 0.000 2.634 536 G HA2 0.301 4.261 3.960 0.000 0.000 0.255 536 G HA3 0.301 4.261 3.960 0.000 0.000 0.255 536 G C 0.974 175.853 174.900 -0.036 0.000 1.205 536 G CA -0.022 45.052 45.100 -0.044 0.000 0.884 536 G HN 0.858 nan 8.290 nan 0.000 0.549 537 G N -1.290 107.496 108.800 -0.024 0.000 2.396 537 G HA2 0.163 4.123 3.960 0.000 0.000 0.214 537 G HA3 0.163 4.123 3.960 0.000 0.000 0.214 537 G C 0.705 175.600 174.900 -0.008 0.000 1.166 537 G CA 1.220 46.314 45.100 -0.010 0.000 0.793 537 G HN 1.283 nan 8.290 nan 0.000 0.533 538 V N -0.758 119.146 119.914 -0.016 0.000 2.277 538 V HA 0.481 4.601 4.120 0.000 0.000 0.269 538 V C -0.404 175.665 176.094 -0.041 0.000 1.036 538 V CA -1.377 60.913 62.300 -0.016 0.000 0.821 538 V CB 0.844 32.662 31.823 -0.008 0.000 1.052 538 V HN 0.084 nan 8.190 nan 0.000 0.462 539 Q N 3.030 122.799 119.800 -0.052 0.000 2.500 539 Q HA 0.412 4.752 4.340 0.000 0.000 0.215 539 Q C -0.184 175.731 176.000 -0.141 0.000 1.062 539 Q CA -0.136 55.611 55.803 -0.093 0.000 0.996 539 Q CB 1.303 29.989 28.738 -0.086 0.000 1.239 539 Q HN 0.798 nan 8.270 nan 0.000 0.578 540 R N 0.691 121.070 120.500 -0.202 0.000 2.472 540 R HA 0.323 4.663 4.340 0.000 0.000 0.294 540 R C -1.450 174.644 176.300 -0.343 0.000 1.243 540 R CA -0.264 55.672 56.100 -0.275 0.000 1.023 540 R CB 0.667 30.804 30.300 -0.271 0.000 1.157 540 R HN 0.299 nan 8.270 nan 0.000 0.530 541 V N 4.195 123.817 119.914 -0.486 0.000 2.389 541 V HA 0.241 4.361 4.120 0.000 0.000 0.264 541 V C 0.284 176.110 176.094 -0.446 0.000 1.049 541 V CA 0.044 62.069 62.300 -0.458 0.000 0.932 541 V CB 1.200 32.666 31.823 -0.594 0.000 1.011 541 V HN 0.643 nan 8.190 nan 0.000 0.475 542 T N 6.279 120.671 114.554 -0.270 0.000 2.885 542 T HA 0.705 5.055 4.350 0.000 0.000 0.285 542 T C -0.197 174.330 174.700 -0.288 0.000 1.019 542 T CA -0.334 61.652 62.100 -0.190 0.000 1.010 542 T CB 1.706 70.557 68.868 -0.028 0.000 1.022 542 T HN 0.431 nan 8.240 nan 0.000 0.466 543 I N 2.659 123.060 120.570 -0.283 0.000 2.641 543 I HA 0.204 4.374 4.170 0.000 0.000 0.275 543 I C 0.260 176.277 176.117 -0.167 0.000 1.129 543 I CA -0.606 60.423 61.300 -0.452 0.000 1.094 543 I CB 1.144 38.796 38.000 -0.581 0.000 1.232 543 I HN 0.559 nan 8.210 nan 0.000 0.503 544 T N 2.395 116.923 114.554 -0.044 0.000 2.813 544 T HA 0.153 4.503 4.350 0.000 0.000 0.297 544 T C -0.108 174.671 174.700 0.133 0.000 1.036 544 T CA -0.034 62.120 62.100 0.090 0.000 1.044 544 T CB 1.717 70.683 68.868 0.163 0.000 0.993 544 T HN 0.459 nan 8.240 nan 0.000 0.535 545 D N -1.205 119.300 120.400 0.176 0.000 2.595 545 D HA 0.639 5.279 4.640 0.000 0.000 0.268 545 D C 1.243 177.662 176.300 0.198 0.000 1.181 545 D CA -0.243 53.855 54.000 0.164 0.000 1.085 545 D CB 0.666 41.586 40.800 0.200 0.000 1.186 545 D HN 0.417 nan 8.370 nan 0.000 0.621 546 A N -0.249 122.640 122.820 0.116 0.000 1.897 546 A HA -0.049 4.271 4.320 0.000 0.000 0.215 546 A C 1.845 179.526 177.584 0.161 0.000 1.181 546 A CA 1.108 53.228 52.037 0.139 0.000 0.620 546 A CB -0.306 18.728 19.000 0.057 0.000 0.821 546 A HN 0.446 nan 8.150 nan 0.000 0.443 547 R N -0.926 119.638 120.500 0.105 0.000 2.335 547 R HA 0.091 4.431 4.340 0.000 0.000 0.223 547 R C -0.499 175.867 176.300 0.111 0.000 0.940 547 R CA -0.196 55.966 56.100 0.104 0.000 1.086 547 R CB 0.142 30.491 30.300 0.082 0.000 1.073 547 R HN 0.268 nan 8.270 nan 0.000 0.504 548 R N 0.917 121.499 120.500 0.137 0.000 2.983 548 R HA -0.163 4.177 4.340 0.000 0.000 0.272 548 R C -0.808 175.546 176.300 0.089 0.000 0.926 548 R CA 0.857 57.025 56.100 0.112 0.000 0.667 548 R CB -1.746 28.596 30.300 0.071 0.000 1.540 548 R HN 0.616 nan 8.270 nan 0.000 0.467 549 R N -2.687 117.884 120.500 0.117 0.000 2.741 549 R HA 0.361 4.701 4.340 0.000 0.000 0.276 549 R C -0.697 175.685 176.300 0.135 0.000 1.028 549 R CA -0.620 55.551 56.100 0.118 0.000 0.865 549 R CB 0.379 30.770 30.300 0.153 0.000 1.268 549 R HN 0.147 nan 8.270 nan 0.000 0.475 550 T N -1.570 113.032 114.554 0.080 0.000 2.930 550 T HA 0.177 4.527 4.350 0.000 0.000 0.306 550 T C 0.188 174.835 174.700 -0.088 0.000 1.045 550 T CA -0.526 61.576 62.100 0.002 0.000 1.134 550 T CB 0.785 69.625 68.868 -0.046 0.000 0.961 550 T HN 0.614 nan 8.240 nan 0.000 0.545 551 C N 6.205 125.418 119.300 -0.145 0.000 2.248 551 C HA 0.483 4.943 4.460 0.000 0.000 0.320 551 C C -1.809 172.946 174.990 -0.393 0.000 1.065 551 C CA -2.045 56.786 59.018 -0.312 0.000 1.558 551 C CB -0.826 26.917 27.740 0.006 0.000 1.787 551 C HN 0.756 nan 8.230 nan 0.000 0.426 552 P HA -0.034 nan 4.420 nan 0.000 0.278 552 P C -0.468 176.324 177.300 -0.848 0.000 1.366 552 P CA 1.156 63.836 63.100 -0.699 0.000 0.750 552 P CB -0.523 30.683 31.700 -0.824 0.000 1.271 553 Y N -2.294 117.902 120.300 -0.172 0.000 2.698 553 Y HA 0.199 4.749 4.550 0.000 0.000 0.261 553 Y C 0.379 176.271 175.900 -0.013 0.000 1.104 553 Y CA -0.659 57.394 58.100 -0.079 0.000 1.145 553 Y CB 0.752 39.170 38.460 -0.070 0.000 1.191 553 Y HN -0.315 nan 8.280 nan 0.000 0.564 554 V N 1.090 121.052 119.914 0.081 0.000 2.383 554 V HA 0.034 4.154 4.120 0.000 0.000 0.275 554 V C 0.169 176.383 176.094 0.200 0.000 1.036 554 V CA -0.167 62.212 62.300 0.133 0.000 0.889 554 V CB 0.853 32.744 31.823 0.114 0.000 0.985 554 V HN 0.366 nan 8.190 nan 0.000 0.459 555 Y N 3.935 124.254 120.300 0.031 0.000 2.479 555 Y HA 0.356 4.906 4.550 0.000 0.000 0.283 555 Y C 1.050 177.050 175.900 0.166 0.000 1.109 555 Y CA 0.466 58.590 58.100 0.040 0.000 1.239 555 Y CB 0.678 39.051 38.460 -0.145 0.000 1.108 555 Y HN 0.516 nan 8.280 nan 0.000 0.548 556 K N 0.328 120.872 120.400 0.241 0.000 2.513 556 K HA 0.686 5.006 4.320 0.000 0.000 0.251 556 K C -1.781 174.932 176.600 0.189 0.000 0.939 556 K CA -0.385 56.008 56.287 0.176 0.000 0.793 556 K CB 1.747 34.422 32.500 0.292 0.000 1.241 556 K HN -0.071 nan 8.250 nan 0.000 0.431 557 A N 4.514 127.409 122.820 0.126 0.000 3.005 557 A HA 0.478 4.798 4.320 0.000 0.000 0.308 557 A C -1.654 176.130 177.584 0.333 0.000 1.173 557 A CA -0.610 51.606 52.037 0.299 0.000 0.796 557 A CB -0.389 18.785 19.000 0.289 0.000 1.325 557 A HN 0.577 nan 8.150 nan 0.000 0.467 558 L N -0.890 120.496 121.223 0.272 0.000 2.319 558 L HA 1.110 5.450 4.340 0.000 0.000 0.267 558 L C 0.065 177.036 176.870 0.168 0.000 1.011 558 L CA -0.692 54.277 54.840 0.216 0.000 0.818 558 L CB 1.880 44.018 42.059 0.132 0.000 1.316 558 L HN 0.539 nan 8.230 nan 0.000 0.432 559 G N 1.260 110.142 108.800 0.137 0.000 2.682 559 G HA2 0.728 4.688 3.960 0.000 0.000 0.300 559 G HA3 0.728 4.688 3.960 0.000 0.000 0.300 559 G C -1.406 173.540 174.900 0.076 0.000 1.391 559 G CA -0.677 44.458 45.100 0.059 0.000 0.990 559 G HN 0.669 nan 8.290 nan 0.000 0.501 560 I N 1.331 121.928 120.570 0.044 0.000 2.378 560 I HA 0.436 4.606 4.170 0.000 0.000 0.291 560 I C -0.544 175.549 176.117 -0.040 0.000 0.992 560 I CA -1.053 60.269 61.300 0.038 0.000 1.154 560 I CB 2.156 40.208 38.000 0.086 0.000 1.315 560 I HN 0.050 nan 8.210 nan 0.000 0.448 561 V N 4.602 124.451 119.914 -0.107 0.000 2.487 561 V HA 0.335 4.455 4.120 0.000 0.000 0.298 561 V C -0.111 175.909 176.094 -0.124 0.000 1.028 561 V CA -0.447 61.795 62.300 -0.098 0.000 0.860 561 V CB 1.811 33.578 31.823 -0.094 0.000 0.991 561 V HN 0.751 nan 8.190 nan 0.000 0.427 562 S N 6.573 122.236 115.700 -0.061 0.000 2.328 562 S HA 0.366 4.836 4.470 0.000 0.000 0.204 562 S C -2.375 172.246 174.600 0.034 0.000 1.475 562 S CA -0.938 57.242 58.200 -0.035 0.000 1.148 562 S CB 0.780 63.971 63.200 -0.015 0.000 1.077 562 S HN 0.661 nan 8.310 nan 0.000 0.479 563 P HA 0.180 nan 4.420 nan 0.000 0.269 563 P C -0.444 177.087 177.300 0.386 0.000 1.209 563 P CA -0.203 63.027 63.100 0.216 0.000 0.776 563 P CB 0.604 32.378 31.700 0.123 0.000 0.876 564 R N 0.033 120.740 120.500 0.346 0.000 2.710 564 R HA 0.554 4.894 4.340 0.000 0.000 0.270 564 R C -1.350 174.867 176.300 -0.138 0.000 1.021 564 R CA -1.139 55.024 56.100 0.104 0.000 0.889 564 R CB 0.475 30.796 30.300 0.035 0.000 1.243 564 R HN 0.078 nan 8.270 nan 0.000 0.464 565 V N 3.372 123.059 119.914 -0.378 0.000 2.572 565 V HA 0.085 4.205 4.120 0.000 0.000 0.291 565 V C 1.061 176.972 176.094 -0.304 0.000 1.039 565 V CA -0.008 62.005 62.300 -0.479 0.000 1.055 565 V CB 0.775 32.310 31.823 -0.480 0.000 0.969 565 V HN 0.676 nan 8.190 nan 0.000 0.482 566 L N 3.120 124.114 121.223 -0.382 0.000 2.546 566 L HA 0.323 4.663 4.340 0.000 0.000 0.182 566 L C 0.649 177.392 176.870 -0.212 0.000 1.167 566 L CA 0.486 55.163 54.840 -0.271 0.000 0.845 566 L CB 0.178 42.070 42.059 -0.278 0.000 1.134 566 L HN 0.789 nan 8.230 nan 0.000 0.500 567 S N -0.932 114.603 115.700 -0.274 0.000 2.537 567 S HA 0.461 4.931 4.470 0.000 0.000 0.270 567 S C -0.540 174.074 174.600 0.023 0.000 1.142 567 S CA -0.863 57.307 58.200 -0.050 0.000 0.870 567 S CB 1.699 64.945 63.200 0.076 0.000 1.112 567 S HN 0.231 nan 8.310 nan 0.000 0.466 568 S N 1.963 117.672 115.700 0.015 0.000 2.624 568 S HA 0.617 5.087 4.470 0.000 0.000 0.263 568 S C 0.159 174.801 174.600 0.071 0.000 1.287 568 S CA -0.866 57.355 58.200 0.035 0.000 0.990 568 S CB 0.399 63.602 63.200 0.004 0.000 0.950 568 S HN 0.832 nan 8.310 nan 0.000 0.561 569 R N 0.000 120.535 120.500 0.058 0.000 2.786 569 R HA 0.000 4.340 4.340 0.000 0.000 0.208 569 R CA 0.000 56.127 56.100 0.045 0.000 0.921 569 R CB 0.000 30.326 30.300 0.044 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535