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 3iyn_1_M 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 54.037 54.000 0.062 0.000 0.868 37 D CB 0.000 40.833 40.800 0.055 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 0.022 0.000 1.261 38 P CA -0.772 62.351 63.100 0.039 0.000 0.800 38 P CB 0.634 32.359 31.700 0.042 0.000 1.066 39 P HA -0.004 nan 4.420 nan 0.000 0.263 39 P C 0.573 177.407 177.300 -0.776 0.000 1.386 39 P CA -0.243 62.599 63.100 -0.430 0.000 0.797 39 P CB -0.721 30.787 31.700 -0.320 0.000 1.381 40 F N -2.668 117.285 119.950 0.005 0.000 1.744 40 F HA -0.381 4.146 4.527 0.000 0.000 0.110 40 F C 0.289 176.093 175.800 0.007 0.000 0.378 40 F CA 0.234 58.238 58.000 0.006 0.000 0.566 40 F CB -2.056 36.947 39.000 0.005 0.000 0.707 40 F HN -0.117 nan 8.300 nan 0.000 0.655 41 V N -1.193 118.979 119.914 0.429 0.000 3.556 41 V HA -0.092 4.028 4.120 0.000 0.000 0.463 41 V C -1.843 174.329 176.094 0.130 0.000 0.681 41 V CA -0.677 61.758 62.300 0.224 0.000 1.957 41 V CB -1.838 30.020 31.823 0.059 0.000 2.397 41 V HN 1.003 nan 8.190 nan 0.000 0.496 42 P HA 0.483 nan 4.420 nan 0.000 0.275 42 P C -2.265 175.083 177.300 0.080 0.000 1.227 42 P CA -0.974 62.180 63.100 0.090 0.000 0.781 42 P CB 0.277 32.028 31.700 0.084 0.000 0.906 43 P HA 0.206 nan 4.420 nan 0.000 0.271 43 P C -0.174 177.198 177.300 0.119 0.000 1.216 43 P CA -0.124 63.025 63.100 0.081 0.000 0.776 43 P CB 0.448 32.191 31.700 0.070 0.000 0.881 44 R N 2.143 122.704 120.500 0.102 0.000 2.460 44 R HA 0.569 4.909 4.340 0.000 0.000 0.303 44 R C -0.961 175.423 176.300 0.141 0.000 0.968 44 R CA -0.922 55.235 56.100 0.095 0.000 0.889 44 R CB 0.758 31.064 30.300 0.010 0.000 1.123 44 R HN 0.532 nan 8.270 nan 0.000 0.455 45 Y N 1.215 121.525 120.300 0.016 0.000 2.341 45 Y HA 0.455 5.005 4.550 0.000 0.000 0.338 45 Y C -0.625 175.290 175.900 0.024 0.000 0.965 45 Y CA -1.519 56.593 58.100 0.020 0.000 1.108 45 Y CB 1.063 39.536 38.460 0.021 0.000 1.180 45 Y HN 0.395 nan 8.280 nan 0.000 0.458 46 L N 4.997 126.234 121.223 0.022 0.000 2.499 46 L HA 0.177 4.517 4.340 0.000 0.000 0.281 46 L C 0.579 177.459 176.870 0.017 0.000 1.234 46 L CA -0.405 54.424 54.840 -0.019 0.000 0.839 46 L CB 0.197 42.283 42.059 0.045 0.000 1.104 46 L HN 0.678 nan 8.230 nan 0.000 0.500 47 R N 2.226 122.732 120.500 0.011 0.000 2.594 47 R HA 0.246 4.586 4.340 0.000 0.000 0.272 47 R C -2.125 174.288 176.300 0.187 0.000 1.074 47 R CA -1.796 54.364 56.100 0.099 0.000 1.105 47 R CB -0.548 29.818 30.300 0.110 0.000 1.008 47 R HN 0.388 nan 8.270 nan 0.000 0.472 48 P HA 0.040 nan 4.420 nan 0.000 0.267 48 P C -0.606 176.743 177.300 0.083 0.000 1.209 48 P CA 0.053 63.228 63.100 0.124 0.000 0.763 48 P CB 0.297 32.058 31.700 0.102 0.000 0.816 49 T N 1.953 116.523 114.554 0.028 0.000 3.629 49 T HA 0.522 4.872 4.350 0.000 0.000 0.317 49 T C 0.595 175.228 174.700 -0.112 0.000 1.690 49 T CA -0.227 61.811 62.100 -0.103 0.000 1.276 49 T CB -0.379 68.467 68.868 -0.037 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 -0.112 0.000 2.299 50 G HA2 0.445 4.405 3.960 0.000 0.000 0.219 50 G HA3 0.445 4.405 3.960 0.000 0.000 0.219 50 G C 0.013 174.910 174.900 -0.004 0.000 2.786 50 G CA -0.176 44.892 45.100 -0.054 0.000 1.025 50 G HN 0.855 nan 8.290 nan 0.000 0.582 51 G N 0.841 109.649 108.800 0.013 0.000 2.229 51 G HA2 0.097 4.057 3.960 0.000 0.000 0.089 51 G HA3 0.097 4.057 3.960 0.000 0.000 0.089 51 G C 0.975 175.902 174.900 0.045 0.000 0.832 51 G CA 0.657 45.781 45.100 0.040 0.000 1.234 51 G HN 0.557 nan 8.290 nan 0.000 0.466 52 R N 0.440 120.956 120.500 0.026 0.000 2.094 52 R HA 0.002 4.342 4.340 0.000 0.000 0.239 52 R C -0.070 176.201 176.300 -0.048 0.000 1.137 52 R CA 1.619 57.714 56.100 -0.008 0.000 0.943 52 R CB -0.173 30.133 30.300 0.010 0.000 0.850 52 R HN 0.311 nan 8.270 nan 0.000 0.433 53 N N -0.049 118.655 118.700 0.007 0.000 2.648 53 N HA 0.133 4.873 4.740 0.000 0.000 0.261 53 N C -1.689 173.801 175.510 -0.033 0.000 1.138 53 N CA -0.005 53.059 53.050 0.024 0.000 0.804 53 N CB 2.080 40.661 38.487 0.157 0.000 1.237 53 N HN -0.069 nan 8.380 nan 0.000 0.532 54 S N 1.820 117.572 115.700 0.087 0.000 2.582 54 S HA 0.303 4.773 4.470 0.000 0.000 0.296 54 S C -1.466 173.228 174.600 0.158 0.000 1.118 54 S CA -0.659 57.516 58.200 -0.042 0.000 0.947 54 S CB 0.812 63.905 63.200 -0.179 0.000 1.131 54 S HN 0.459 nan 8.310 nan 0.000 0.453 55 I N 5.381 126.002 120.570 0.084 0.000 2.328 55 I HA 0.496 4.666 4.170 0.000 0.000 0.287 55 I C -0.139 175.963 176.117 -0.025 0.000 1.012 55 I CA -0.687 60.591 61.300 -0.038 0.000 1.195 55 I CB 0.468 38.328 38.000 -0.234 0.000 1.350 55 I HN 0.652 nan 8.210 nan 0.000 0.464 56 R N 5.539 126.028 120.500 -0.018 0.000 2.490 56 R HA 0.070 4.410 4.340 0.000 0.000 0.280 56 R C -0.563 175.769 176.300 0.053 0.000 1.077 56 R CA -0.004 56.105 56.100 0.014 0.000 1.065 56 R CB 0.836 31.137 30.300 0.001 0.000 1.003 56 R HN 0.633 nan 8.270 nan 0.000 0.470 57 Y N 1.562 121.833 120.300 -0.048 0.000 2.636 57 Y HA 0.056 4.606 4.550 0.000 0.000 0.260 57 Y C 1.140 177.027 175.900 -0.021 0.000 1.177 57 Y CA 0.393 58.471 58.100 -0.037 0.000 1.209 57 Y CB 0.284 38.728 38.460 -0.027 0.000 1.166 57 Y HN 0.896 nan 8.280 nan 0.000 0.531 58 S N -0.828 114.887 115.700 0.025 0.000 1.799 58 S HA -0.250 4.220 4.470 0.000 0.000 0.230 58 S C 0.588 175.218 174.600 0.050 0.000 0.932 58 S CA 2.033 60.232 58.200 -0.001 0.000 1.516 58 S CB -1.016 62.146 63.200 -0.064 0.000 1.962 58 S HN 0.585 nan 8.310 nan 0.000 0.542 59 E N 0.200 120.475 120.200 0.124 0.000 2.573 59 E HA 0.718 5.068 4.350 0.000 0.000 0.218 59 E C 1.393 178.083 176.600 0.150 0.000 0.777 59 E CA -0.184 56.289 56.400 0.123 0.000 0.970 59 E CB -0.059 29.712 29.700 0.118 0.000 1.666 59 E HN 0.490 nan 8.360 nan 0.000 0.384 60 L N -0.874 120.405 121.223 0.092 0.000 5.891 60 L HA -0.355 3.985 4.340 0.000 0.000 0.053 60 L C 0.190 177.071 176.870 0.018 0.000 2.528 60 L CA 1.606 56.462 54.840 0.027 0.000 1.612 60 L CB -1.323 40.707 42.059 -0.048 0.000 2.817 60 L HN 0.686 nan 8.230 nan 0.000 0.990 61 A N -0.446 122.373 122.820 -0.002 0.000 2.456 61 A HA 0.717 5.037 4.320 0.000 0.000 0.288 61 A C -2.604 174.974 177.584 -0.011 0.000 1.042 61 A CA -0.862 51.175 52.037 -0.001 0.000 0.738 61 A CB 1.258 20.257 19.000 -0.001 0.000 1.266 61 A HN 0.289 nan 8.150 nan 0.000 0.407 62 P HA 0.316 nan 4.420 nan 0.000 0.265 62 P C -0.761 176.491 177.300 -0.081 0.000 1.187 62 P CA 0.298 63.371 63.100 -0.046 0.000 0.766 62 P CB 0.357 32.007 31.700 -0.083 0.000 0.820 63 L N 2.509 123.701 121.223 -0.051 0.000 2.330 63 L HA 0.461 4.801 4.340 0.000 0.000 0.271 63 L C 0.665 177.539 176.870 0.006 0.000 1.013 63 L CA -0.931 53.917 54.840 0.013 0.000 0.816 63 L CB 0.693 42.787 42.059 0.059 0.000 1.287 63 L HN 0.279 nan 8.230 nan 0.000 0.435 64 F N -0.032 119.975 119.950 0.095 0.000 2.110 64 F HA 0.040 4.567 4.527 0.000 0.000 0.267 64 F C 1.127 177.033 175.800 0.177 0.000 1.141 64 F CA -0.177 57.892 58.000 0.116 0.000 1.197 64 F CB 0.145 39.178 39.000 0.056 0.000 1.674 64 F HN 0.554 nan 8.300 nan 0.000 0.512 65 D N -0.752 119.869 120.400 0.367 0.000 2.378 65 D HA -0.008 4.632 4.640 0.000 0.000 0.238 65 D C -0.331 176.100 176.300 0.218 0.000 1.180 65 D CA 0.371 54.516 54.000 0.242 0.000 0.895 65 D CB 0.395 41.231 40.800 0.060 0.000 1.192 65 D HN 0.570 nan 8.370 nan 0.000 0.438 66 T N -0.436 114.252 114.554 0.223 0.000 3.530 66 T HA -0.083 4.267 4.350 0.000 0.000 0.410 66 T C 0.064 174.839 174.700 0.126 0.000 0.765 66 T CA 0.826 63.014 62.100 0.147 0.000 2.161 66 T CB -2.190 66.728 68.868 0.084 0.000 1.725 66 T HN 0.950 nan 8.240 nan 0.000 0.748 67 T N -0.356 114.272 114.554 0.124 0.000 2.927 67 T HA 0.835 5.185 4.350 0.000 0.000 0.286 67 T C -0.326 174.338 174.700 -0.059 0.000 1.040 67 T CA -1.277 60.842 62.100 0.031 0.000 1.010 67 T CB 2.162 71.029 68.868 -0.001 0.000 1.177 67 T HN 0.477 nan 8.240 nan 0.000 0.546 68 R N 0.582 121.001 120.500 -0.134 0.000 2.502 68 R HA 0.565 4.905 4.340 0.000 0.000 0.300 68 R C -1.150 174.888 176.300 -0.437 0.000 0.984 68 R CA -0.928 54.971 56.100 -0.336 0.000 0.882 68 R CB 2.202 32.218 30.300 -0.474 0.000 1.180 68 R HN 0.689 nan 8.270 nan 0.000 0.444 69 V N 0.683 120.362 119.914 -0.392 0.000 2.275 69 V HA 0.441 4.561 4.120 0.000 0.000 0.272 69 V C -0.619 175.333 176.094 -0.236 0.000 1.028 69 V CA -0.993 61.163 62.300 -0.240 0.000 0.810 69 V CB -0.165 31.572 31.823 -0.142 0.000 1.043 69 V HN 0.516 nan 8.190 nan 0.000 0.453 70 Y N 4.588 124.894 120.300 0.009 0.000 2.346 70 Y HA 0.639 5.189 4.550 0.000 0.000 0.330 70 Y C 0.120 176.033 175.900 0.022 0.000 1.178 70 Y CA -0.824 57.285 58.100 0.015 0.000 1.331 70 Y CB 1.187 39.659 38.460 0.020 0.000 1.253 70 Y HN 0.519 nan 8.280 nan 0.000 0.529 71 L N 4.408 125.739 121.223 0.179 0.000 2.457 71 L HA 0.364 4.704 4.340 0.000 0.000 0.252 71 L C -0.250 176.723 176.870 0.172 0.000 1.132 71 L CA -0.103 54.818 54.840 0.134 0.000 0.938 71 L CB 0.959 43.064 42.059 0.077 0.000 1.246 71 L HN 0.508 nan 8.230 nan 0.000 0.476 72 V N 1.942 121.953 119.914 0.161 0.000 3.036 72 V HA 0.264 4.384 4.120 0.000 0.000 0.308 72 V C 0.905 177.086 176.094 0.145 0.000 1.070 72 V CA 0.033 62.408 62.300 0.126 0.000 1.056 72 V CB 1.710 33.564 31.823 0.051 0.000 1.084 72 V HN 0.873 nan 8.190 nan 0.000 0.471 73 D N 1.516 121.903 120.400 -0.022 0.000 2.360 73 D HA -0.039 4.601 4.640 0.000 0.000 0.210 73 D C 0.789 176.878 176.300 -0.352 0.000 1.047 73 D CA 0.172 53.941 54.000 -0.384 0.000 0.854 73 D CB -0.118 40.272 40.800 -0.683 0.000 0.936 73 D HN 0.499 nan 8.370 nan 0.000 0.514 74 N N 0.548 119.155 118.700 -0.155 0.000 2.461 74 N HA -0.028 4.712 4.740 0.000 0.000 0.188 74 N C 1.069 176.541 175.510 -0.063 0.000 1.134 74 N CA 0.303 53.290 53.050 -0.106 0.000 0.878 74 N CB 0.410 38.856 38.487 -0.069 0.000 0.972 74 N HN 0.110 nan 8.380 nan 0.000 0.456 75 K N 0.082 120.459 120.400 -0.039 0.000 2.367 75 K HA 0.142 4.462 4.320 0.000 0.000 0.194 75 K C 1.723 178.333 176.600 0.016 0.000 1.027 75 K CA 0.074 56.367 56.287 0.010 0.000 1.075 75 K CB 0.128 32.663 32.500 0.058 0.000 0.845 75 K HN 0.055 nan 8.250 nan 0.000 0.529 76 S N -1.354 114.325 115.700 -0.035 0.000 2.368 76 S HA -0.138 4.332 4.470 0.000 0.000 0.225 76 S C 1.888 176.474 174.600 -0.023 0.000 1.030 76 S CA 1.702 59.894 58.200 -0.014 0.000 0.999 76 S CB -0.724 62.391 63.200 -0.141 0.000 0.844 76 S HN 0.187 nan 8.310 nan 0.000 0.459 77 T N 2.313 116.837 114.554 -0.050 0.000 2.720 77 T HA -0.103 4.247 4.350 0.000 0.000 0.268 77 T C 1.388 176.077 174.700 -0.018 0.000 1.037 77 T CA 1.737 63.806 62.100 -0.053 0.000 1.144 77 T CB -0.674 68.163 68.868 -0.052 0.000 0.864 77 T HN 0.436 nan 8.240 nan 0.000 0.444 78 D N 0.704 121.102 120.400 -0.003 0.000 2.178 78 D HA -0.024 4.616 4.640 0.000 0.000 0.202 78 D C 1.799 178.114 176.300 0.025 0.000 0.974 78 D CA 0.535 54.541 54.000 0.011 0.000 0.841 78 D CB -0.222 40.584 40.800 0.010 0.000 0.953 78 D HN 0.239 nan 8.370 nan 0.000 0.478 79 V N 1.253 121.188 119.914 0.035 0.000 3.623 79 V HA 0.075 4.195 4.120 0.000 0.000 0.274 79 V C 1.026 177.168 176.094 0.080 0.000 1.244 79 V CA 0.057 62.387 62.300 0.050 0.000 1.182 79 V CB -1.438 30.424 31.823 0.065 0.000 0.925 79 V HN 0.125 nan 8.190 nan 0.000 0.462 80 A N 1.751 124.626 122.820 0.091 0.000 2.453 80 A HA 0.131 4.451 4.320 0.000 0.000 0.293 80 A C 1.258 178.987 177.584 0.241 0.000 1.022 80 A CA 1.265 53.423 52.037 0.203 0.000 1.078 80 A CB -0.743 18.387 19.000 0.218 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 0.457 175.134 174.600 0.128 0.000 0.859 81 S CA 0.379 58.672 58.200 0.154 0.000 0.954 81 S CB -1.474 61.763 63.200 0.063 0.000 0.400 81 S HN 0.661 nan 8.310 nan 0.000 0.800 82 L N 1.497 122.809 121.223 0.149 0.000 2.678 82 L HA 0.376 4.716 4.340 0.000 0.000 0.211 82 L C 1.447 178.395 176.870 0.129 0.000 1.043 82 L CA 0.706 55.612 54.840 0.111 0.000 0.881 82 L CB -0.280 41.828 42.059 0.081 0.000 1.361 82 L HN 0.478 nan 8.230 nan 0.000 0.484 83 N N -0.678 118.101 118.700 0.131 0.000 2.322 83 N HA -0.108 4.632 4.740 0.000 0.000 0.216 83 N C 0.378 175.921 175.510 0.055 0.000 1.144 83 N CA -0.073 53.040 53.050 0.106 0.000 0.830 83 N CB -0.269 38.285 38.487 0.111 0.000 1.034 83 N HN 0.302 nan 8.380 nan 0.000 0.484 84 Y N 0.590 120.906 120.300 0.027 0.000 2.885 84 Y HA 0.011 4.561 4.550 0.000 0.000 0.380 84 Y C 1.438 177.343 175.900 0.007 0.000 1.064 84 Y CA 0.209 58.316 58.100 0.011 0.000 1.676 84 Y CB 0.119 38.583 38.460 0.007 0.000 1.633 84 Y HN 0.228 nan 8.280 nan 0.000 0.473 85 Q N -1.002 118.855 119.800 0.094 0.000 1.527 85 Q HA 0.076 4.416 4.340 0.000 0.000 0.160 85 Q C -1.128 174.887 176.000 0.026 0.000 0.633 85 Q CA 0.235 56.077 55.803 0.065 0.000 0.681 85 Q CB 0.275 29.059 28.738 0.077 0.000 1.163 85 Q HN 0.170 nan 8.270 nan 0.000 0.361 86 N N 1.507 120.229 118.700 0.037 0.000 2.399 86 N HA 0.274 5.014 4.740 0.000 0.000 0.295 86 N C -1.288 174.238 175.510 0.028 0.000 1.048 86 N CA -0.227 52.845 53.050 0.037 0.000 0.886 86 N CB 1.321 39.854 38.487 0.077 0.000 1.185 86 N HN 0.111 nan 8.380 nan 0.000 0.487 87 D N 0.891 121.284 120.400 -0.012 0.000 2.485 87 D HA 0.148 4.788 4.640 0.000 0.000 0.221 87 D C 0.284 176.601 176.300 0.029 0.000 1.112 87 D CA -0.145 53.817 54.000 -0.063 0.000 0.911 87 D CB 0.156 40.861 40.800 -0.157 0.000 1.019 87 D HN 0.637 nan 8.370 nan 0.000 0.516 88 H N -0.008 119.027 119.070 -0.059 0.000 3.329 88 H HA -0.199 4.357 4.556 0.000 0.000 0.245 88 H C 0.950 176.402 175.328 0.207 0.000 1.099 88 H CA 0.648 56.676 56.048 -0.033 0.000 1.186 88 H CB -0.625 29.038 29.762 -0.164 0.000 1.243 88 H HN 0.242 nan 8.280 nan 0.000 0.319 89 S N 0.268 116.123 115.700 0.260 0.000 2.502 89 S HA -0.003 4.467 4.470 0.000 0.000 0.228 89 S C 1.080 175.725 174.600 0.075 0.000 1.061 89 S CA 0.637 58.903 58.200 0.111 0.000 0.935 89 S CB 0.370 63.574 63.200 0.007 0.000 0.809 89 S HN 0.586 nan 8.310 nan 0.000 0.510 90 N N 1.286 120.057 118.700 0.120 0.000 2.636 90 N HA 0.169 4.909 4.740 0.000 0.000 0.287 90 N C -0.704 174.823 175.510 0.028 0.000 1.817 90 N CA -0.626 52.430 53.050 0.010 0.000 0.842 90 N CB -0.934 37.590 38.487 0.061 0.000 1.353 90 N HN 0.351 nan 8.380 nan 0.000 0.500 91 F N -0.368 119.580 119.950 -0.003 0.000 2.378 91 F HA 0.735 5.262 4.527 0.000 0.000 0.325 91 F C -0.273 175.521 175.800 -0.011 0.000 1.097 91 F CA -1.225 56.776 58.000 0.002 0.000 1.079 91 F CB 0.803 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 1.667 122.947 121.223 0.095 0.000 2.322 92 L HA 0.593 4.933 4.340 0.000 0.000 0.279 92 L C 0.102 177.042 176.870 0.117 0.000 1.036 92 L CA -0.560 54.279 54.840 -0.001 0.000 0.807 92 L CB 1.878 43.945 42.059 0.014 0.000 1.226 92 L HN 0.927 nan 8.230 nan 0.000 0.433 93 T N -0.098 114.481 114.554 0.042 0.000 2.903 93 T HA 0.467 4.817 4.350 0.000 0.000 0.299 93 T C -0.578 174.147 174.700 0.041 0.000 1.093 93 T CA -0.550 61.609 62.100 0.099 0.000 1.002 93 T CB 1.477 70.448 68.868 0.171 0.000 1.127 93 T HN 0.643 nan 8.240 nan 0.000 0.488 94 T N 1.764 116.347 114.554 0.050 0.000 2.747 94 T HA 0.419 4.769 4.350 0.000 0.000 0.301 94 T C 0.627 175.355 174.700 0.046 0.000 0.952 94 T CA -0.633 61.484 62.100 0.029 0.000 0.983 94 T CB 0.503 69.386 68.868 0.024 0.000 0.930 94 T HN 0.350 nan 8.240 nan 0.000 0.494 95 V N 5.145 125.076 119.914 0.029 0.000 3.219 95 V HA 0.088 4.208 4.120 0.000 0.000 0.377 95 V C 1.070 177.205 176.094 0.068 0.000 1.275 95 V CA -0.060 62.272 62.300 0.053 0.000 1.366 95 V CB -1.560 30.274 31.823 0.018 0.000 1.282 95 V HN 0.820 nan 8.190 nan 0.000 0.487 96 I N -0.491 120.124 120.570 0.075 0.000 2.956 96 I HA 0.099 4.269 4.170 0.000 0.000 0.233 96 I C 1.236 177.500 176.117 0.245 0.000 1.054 96 I CA 0.670 62.039 61.300 0.115 0.000 1.456 96 I CB -0.924 37.102 38.000 0.043 0.000 1.297 96 I HN 0.477 nan 8.210 nan 0.000 0.448 97 Q N 1.751 121.660 119.800 0.182 0.000 2.416 97 Q HA -0.222 4.118 4.340 0.000 0.000 0.353 97 Q C 0.084 176.192 176.000 0.180 0.000 1.408 97 Q CA 0.262 56.157 55.803 0.154 0.000 0.939 97 Q CB -0.640 28.174 28.738 0.127 0.000 1.112 97 Q HN 0.514 nan 8.270 nan 0.000 0.321 98 N N 2.071 120.883 118.700 0.187 0.000 2.420 98 N HA -0.006 4.734 4.740 0.000 0.000 0.185 98 N C 0.920 176.480 175.510 0.083 0.000 1.033 98 N CA 1.760 54.907 53.050 0.162 0.000 0.879 98 N CB 0.148 38.770 38.487 0.225 0.000 1.071 98 N HN 0.868 nan 8.380 nan 0.000 0.437 99 N N -0.376 118.379 118.700 0.091 0.000 2.974 99 N HA -0.135 4.605 4.740 0.000 0.000 0.191 99 N C -0.783 174.764 175.510 0.061 0.000 0.960 99 N CA 1.445 54.531 53.050 0.060 0.000 1.054 99 N CB -1.899 36.607 38.487 0.030 0.000 1.002 99 N HN 0.494 nan 8.380 nan 0.000 0.549 100 D N -1.389 119.060 120.400 0.083 0.000 2.525 100 D HA 0.045 4.685 4.640 0.000 0.000 0.231 100 D C 0.171 176.558 176.300 0.144 0.000 1.216 100 D CA -0.072 53.971 54.000 0.071 0.000 0.813 100 D CB -0.807 40.005 40.800 0.019 0.000 1.108 100 D HN 0.191 nan 8.370 nan 0.000 0.524 101 Y N 2.024 122.342 120.300 0.030 0.000 2.676 101 Y HA 0.402 4.952 4.550 0.000 0.000 0.331 101 Y C 0.188 176.101 175.900 0.022 0.000 1.128 101 Y CA -0.917 57.199 58.100 0.026 0.000 1.360 101 Y CB -1.006 37.473 38.460 0.032 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 0.169 0.000 3.654 102 S HA -0.196 4.274 4.470 0.000 0.000 0.640 102 S C -1.339 173.283 174.600 0.036 0.000 2.223 102 S CA -0.034 58.210 58.200 0.074 0.000 2.391 102 S CB -1.190 62.036 63.200 0.043 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 0.703 177.997 177.300 -0.009 0.000 1.085 103 P CA 1.509 64.614 63.100 0.007 0.000 0.924 103 P CB -0.300 31.404 31.700 0.006 0.000 0.736 104 G N -0.651 108.132 108.800 -0.028 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 -0.663 174.168 174.900 -0.114 0.000 1.140 104 G CA 0.224 45.298 45.100 -0.045 0.000 0.860 104 G HN 0.219 nan 8.290 nan 0.000 0.470 105 E N 0.306 120.433 120.200 -0.122 0.000 2.421 105 E HA 0.485 4.835 4.350 0.000 0.000 0.278 105 E C -0.145 176.384 176.600 -0.118 0.000 1.141 105 E CA 0.285 56.556 56.400 -0.216 0.000 0.880 105 E CB 0.602 30.003 29.700 -0.499 0.000 1.381 105 E HN 1.877 nan 8.360 nan 0.000 0.436 106 A N 0.634 123.387 122.820 -0.111 0.000 2.876 106 A HA -0.164 4.156 4.320 0.000 0.000 0.287 106 A C 1.093 178.641 177.584 -0.060 0.000 1.455 106 A CA 1.403 53.410 52.037 -0.050 0.000 0.744 106 A CB -2.397 16.587 19.000 -0.027 0.000 1.041 106 A HN 0.636 nan 8.150 nan 0.000 0.500 107 S N -0.953 114.712 115.700 -0.059 0.000 2.425 107 S HA -0.033 4.437 4.470 0.000 0.000 0.225 107 S C 2.120 176.693 174.600 -0.045 0.000 1.024 107 S CA 2.212 60.383 58.200 -0.049 0.000 0.951 107 S CB -0.259 62.915 63.200 -0.044 0.000 0.796 107 S HN 1.709 nan 8.310 nan 0.000 0.498 108 T N 0.236 114.765 114.554 -0.042 0.000 3.009 108 T HA 0.114 4.464 4.350 0.000 0.000 0.258 108 T C 0.630 175.304 174.700 -0.045 0.000 1.063 108 T CA -0.077 62.002 62.100 -0.036 0.000 1.139 108 T CB -0.434 68.419 68.868 -0.024 0.000 0.890 108 T HN 0.529 nan 8.240 nan 0.000 0.471 109 Q N 2.889 122.656 119.800 -0.055 0.000 2.311 109 Q HA 0.410 4.750 4.340 0.000 0.000 0.272 109 Q C -0.396 175.540 176.000 -0.106 0.000 1.012 109 Q CA -0.172 55.583 55.803 -0.081 0.000 0.891 109 Q CB 0.411 29.088 28.738 -0.101 0.000 1.201 109 Q HN 0.489 nan 8.270 nan 0.000 0.391 110 T N -0.856 113.635 114.554 -0.106 0.000 2.856 110 T HA 0.563 4.913 4.350 0.000 0.000 0.283 110 T C 0.122 174.739 174.700 -0.137 0.000 1.008 110 T CA -0.910 61.124 62.100 -0.110 0.000 0.997 110 T CB 0.819 69.640 68.868 -0.078 0.000 0.992 110 T HN 0.471 nan 8.240 nan 0.000 0.454 111 I N 3.639 124.119 120.570 -0.150 0.000 2.372 111 I HA 0.117 4.287 4.170 0.000 0.000 0.298 111 I C 0.556 176.590 176.117 -0.138 0.000 1.137 111 I CA -0.624 60.581 61.300 -0.158 0.000 1.314 111 I CB -0.331 37.576 38.000 -0.156 0.000 1.444 111 I HN 0.549 nan 8.210 nan 0.000 0.541 112 N N 7.005 125.640 118.700 -0.107 0.000 2.381 112 N HA 0.433 5.173 4.740 0.000 0.000 0.241 112 N C -0.558 174.884 175.510 -0.114 0.000 1.279 112 N CA 0.201 53.203 53.050 -0.081 0.000 0.896 112 N CB 1.042 39.506 38.487 -0.038 0.000 1.118 112 N HN 0.421 nan 8.380 nan 0.000 0.438 113 L N 0.682 121.873 121.223 -0.053 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 0.174 0.000 0.957 113 L CA -1.157 53.692 54.840 0.015 0.000 0.836 113 L CB 2.194 44.182 42.059 -0.119 0.000 1.324 113 L HN 0.582 nan 8.230 nan 0.000 0.406 114 D N 0.349 120.933 120.400 0.307 0.000 2.419 114 D HA -0.061 4.579 4.640 0.000 0.000 0.236 114 D C -0.140 176.256 176.300 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 0.163 0.000 1.201 114 D HN 0.543 nan 8.370 nan 0.000 0.443 115 D N 0.680 121.140 120.400 0.101 0.000 2.305 115 D HA -0.021 4.619 4.640 0.000 0.000 0.206 115 D C 1.809 178.153 176.300 0.074 0.000 0.974 115 D CA 0.456 54.505 54.000 0.081 0.000 0.871 115 D CB 0.015 40.848 40.800 0.055 0.000 0.947 115 D HN 0.369 nan 8.370 nan 0.000 0.516 116 R N 0.034 120.572 120.500 0.065 0.000 2.119 116 R HA 0.247 4.587 4.340 0.000 0.000 0.222 116 R C 0.182 176.509 176.300 0.046 0.000 1.088 116 R CA 0.628 56.755 56.100 0.047 0.000 0.984 116 R CB 0.264 30.582 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 -1.273 173.348 174.600 0.036 0.000 1.123 117 S CA -0.993 57.205 58.200 -0.003 0.000 0.907 117 S CB 1.435 64.541 63.200 -0.157 0.000 1.081 117 S HN 0.322 nan 8.310 nan 0.000 0.476 118 H N 0.566 119.629 119.070 -0.011 0.000 2.487 118 H HA 0.473 5.029 4.556 0.000 0.000 0.333 118 H C -1.025 174.334 175.328 0.052 0.000 1.114 118 H CA -0.511 55.589 56.048 0.087 0.000 1.310 118 H CB 0.389 30.198 29.762 0.078 0.000 1.462 118 H HN 0.528 nan 8.280 nan 0.000 0.516 119 W N 1.577 122.862 121.300 -0.025 0.000 1.940 119 W HA 0.508 5.168 4.660 0.000 0.000 0.516 119 W C 0.340 176.842 176.519 -0.029 0.000 2.058 119 W CA 0.299 57.603 57.345 -0.068 0.000 2.332 119 W CB 0.326 29.770 29.460 -0.027 0.000 1.870 119 W HN 0.975 nan 8.180 nan 0.000 0.766 120 G N -0.004 108.962 108.800 0.277 0.000 2.482 120 G HA2 0.415 4.375 3.960 0.000 0.000 0.201 120 G HA3 0.415 4.375 3.960 0.000 0.000 0.201 120 G C -0.672 174.296 174.900 0.113 0.000 3.137 120 G CA -0.550 44.644 45.100 0.157 0.000 0.798 120 G HN 0.736 nan 8.290 nan 0.000 0.493 121 G N 0.162 109.023 108.800 0.101 0.000 2.613 121 G HA2 0.665 4.625 3.960 0.000 0.000 0.303 121 G HA3 0.665 4.625 3.960 0.000 0.000 0.303 121 G C -0.177 174.741 174.900 0.031 0.000 1.312 121 G CA -0.622 44.517 45.100 0.065 0.000 1.036 121 G HN 0.364 nan 8.290 nan 0.000 0.513 122 D N -1.281 119.130 120.400 0.017 0.000 2.380 122 D HA 0.272 4.912 4.640 0.000 0.000 0.254 122 D C -0.470 175.826 176.300 -0.007 0.000 1.288 122 D CA 0.281 54.287 54.000 0.010 0.000 1.008 122 D CB 1.519 42.323 40.800 0.007 0.000 1.099 122 D HN 0.123 nan 8.370 nan 0.000 0.537 123 L N 0.187 121.411 121.223 0.002 0.000 2.392 123 L HA 0.140 4.480 4.340 0.000 0.000 0.262 123 L C -1.128 175.751 176.870 0.015 0.000 1.498 123 L CA -0.268 54.561 54.840 -0.019 0.000 0.820 123 L CB 0.395 42.413 42.059 -0.069 0.000 0.990 123 L HN 0.129 nan 8.230 nan 0.000 0.520 124 K N 1.983 122.372 120.400 -0.018 0.000 2.150 124 K HA 0.375 4.694 4.320 0.000 0.000 0.261 124 K C 0.427 176.991 176.600 -0.059 0.000 1.127 124 K CA -0.103 56.159 56.287 -0.042 0.000 0.989 124 K CB 0.183 32.665 32.500 -0.031 0.000 1.475 124 K HN 0.611 nan 8.250 nan 0.000 0.391 125 T N -0.941 113.540 114.554 -0.121 0.000 2.788 125 T HA 0.446 4.796 4.350 0.000 0.000 0.280 125 T C 0.546 175.199 174.700 -0.079 0.000 0.984 125 T CA -0.607 61.391 62.100 -0.170 0.000 0.972 125 T CB 0.854 69.392 68.868 -0.549 0.000 1.039 125 T HN 0.356 nan 8.240 nan 0.000 0.530 126 I N 1.522 122.101 120.570 0.016 0.000 2.641 126 I HA 0.254 4.424 4.170 0.000 0.000 0.275 126 I C -0.827 175.399 176.117 0.182 0.000 1.129 126 I CA -0.796 60.548 61.300 0.074 0.000 1.094 126 I CB 1.179 39.216 38.000 0.062 0.000 1.232 126 I HN 0.438 nan 8.210 nan 0.000 0.503 127 L N 5.109 126.478 121.223 0.242 0.000 2.439 127 L HA 0.493 4.833 4.340 0.000 0.000 0.261 127 L C -0.335 176.733 176.870 0.330 0.000 1.153 127 L CA 0.228 55.282 54.840 0.356 0.000 0.808 127 L CB 0.589 42.932 42.059 0.473 0.000 1.126 127 L HN 0.500 nan 8.230 nan 0.000 0.460 128 H N 1.600 120.791 119.070 0.200 0.000 3.273 128 H HA 0.255 4.811 4.556 0.000 0.000 0.312 128 H C -1.347 174.112 175.328 0.219 0.000 1.301 128 H CA -0.074 56.084 56.048 0.184 0.000 1.578 128 H CB 0.783 30.666 29.762 0.202 0.000 2.161 128 H HN 0.808 nan 8.280 nan 0.000 0.399 129 T N 1.108 115.696 114.554 0.057 0.000 2.893 129 T HA 0.296 4.646 4.350 0.000 0.000 0.279 129 T C 0.740 175.365 174.700 -0.125 0.000 0.991 129 T CA -0.672 61.429 62.100 0.003 0.000 0.950 129 T CB 1.431 70.361 68.868 0.103 0.000 1.223 129 T HN 0.780 nan 8.240 nan 0.000 0.585 130 N N -1.094 117.590 118.700 -0.026 0.000 2.453 130 N HA 0.091 4.831 4.740 0.000 0.000 0.267 130 N C -0.196 175.298 175.510 -0.027 0.000 1.482 130 N CA -0.524 52.498 53.050 -0.048 0.000 0.841 130 N CB 0.304 38.725 38.487 -0.110 0.000 1.408 130 N HN 0.576 nan 8.380 nan 0.000 0.490 131 M N 2.212 121.774 119.600 -0.064 0.000 2.303 131 M HA 0.217 4.697 4.480 0.000 0.000 0.350 131 M C -2.291 173.881 176.300 -0.212 0.000 1.518 131 M CA -0.582 54.526 55.300 -0.321 0.000 1.070 131 M CB 0.401 32.889 32.600 -0.187 0.000 1.910 131 M HN -0.004 nan 8.290 nan 0.000 0.458 132 P HA 0.041 nan 4.420 nan 0.000 0.272 132 P C -0.252 176.982 177.300 -0.110 0.000 1.248 132 P CA -0.000 63.008 63.100 -0.154 0.000 0.799 132 P CB 0.418 31.955 31.700 -0.273 0.000 0.997 133 N N -1.021 117.602 118.700 -0.128 0.000 2.250 133 N HA -0.013 4.727 4.740 0.000 0.000 0.181 133 N C -0.554 174.893 175.510 -0.105 0.000 1.017 133 N CA 0.448 53.470 53.050 -0.046 0.000 0.866 133 N CB 0.228 38.725 38.487 0.017 0.000 0.985 133 N HN 0.015 nan 8.380 nan 0.000 0.429 134 V N 1.703 121.517 119.914 -0.167 0.000 2.577 134 V HA 0.386 4.506 4.120 0.000 0.000 0.303 134 V C -1.249 174.797 176.094 -0.081 0.000 1.042 134 V CA -0.921 61.318 62.300 -0.102 0.000 0.872 134 V CB 1.514 33.279 31.823 -0.096 0.000 0.998 134 V HN 0.455 nan 8.190 nan 0.000 0.423 135 N N 1.283 119.974 118.700 -0.015 0.000 2.961 135 N HA 0.224 4.964 4.740 0.000 0.000 0.245 135 N C 0.284 175.866 175.510 0.120 0.000 1.404 135 N CA -0.804 52.274 53.050 0.046 0.000 0.880 135 N CB 1.345 39.846 38.487 0.023 0.000 1.461 135 N HN 0.459 nan 8.380 nan 0.000 0.510 136 E N -0.575 119.725 120.200 0.167 0.000 2.204 136 E HA -0.174 4.176 4.350 0.000 0.000 0.195 136 E C 0.552 177.262 176.600 0.182 0.000 0.990 136 E CA 0.870 57.391 56.400 0.202 0.000 0.821 136 E CB -0.064 29.751 29.700 0.191 0.000 0.750 136 E HN 0.517 nan 8.360 nan 0.000 0.477 137 F N 1.089 121.041 119.950 0.003 0.000 2.031 137 F HA -0.165 4.362 4.527 0.000 0.000 0.295 137 F C 1.939 177.469 175.800 -0.450 0.000 1.133 137 F CA 1.343 59.264 58.000 -0.133 0.000 1.188 137 F CB -0.188 38.872 39.000 0.100 0.000 0.974 137 F HN 0.028 nan 8.300 nan 0.000 0.473 138 M N -0.241 119.130 119.600 -0.381 0.000 2.686 138 M HA 0.020 4.500 4.480 0.000 0.000 0.246 138 M C 0.067 176.213 176.300 -0.257 0.000 1.096 138 M CA 0.220 55.234 55.300 -0.477 0.000 1.076 138 M CB -2.057 30.441 32.600 -0.171 0.000 1.504 138 M HN 0.355 nan 8.290 nan 0.000 0.524 139 F N 0.594 120.540 119.950 -0.008 0.000 2.983 139 F HA -0.280 4.247 4.527 0.000 0.000 0.288 139 F C 0.921 176.760 175.800 0.065 0.000 0.980 139 F CA 0.427 58.452 58.000 0.043 0.000 0.965 139 F CB -2.367 36.660 39.000 0.044 0.000 0.967 139 F HN 0.326 nan 8.300 nan 0.000 0.800 140 T N -4.698 109.974 114.554 0.197 0.000 3.040 140 T HA 0.034 4.384 4.350 0.000 0.000 0.266 140 T C 1.514 176.294 174.700 0.133 0.000 1.005 140 T CA 0.280 62.457 62.100 0.129 0.000 0.906 140 T CB 0.072 68.963 68.868 0.038 0.000 1.082 140 T HN 0.528 nan 8.240 nan 0.000 0.531 141 N N 1.742 120.545 118.700 0.173 0.000 2.368 141 N HA 0.003 4.743 4.740 0.000 0.000 0.176 141 N C 0.320 175.996 175.510 0.276 0.000 1.021 141 N CA 0.236 53.393 53.050 0.178 0.000 0.888 141 N CB 0.067 38.643 38.487 0.149 0.000 0.995 141 N HN 0.352 nan 8.380 nan 0.000 0.437 142 K N 0.195 120.768 120.400 0.288 0.000 2.110 142 K HA 0.408 4.728 4.320 0.000 0.000 0.263 142 K C -1.139 175.721 176.600 0.432 0.000 0.975 142 K CA -0.681 55.785 56.287 0.298 0.000 0.895 142 K CB 1.409 34.012 32.500 0.171 0.000 1.060 142 K HN 0.245 nan 8.250 nan 0.000 0.448 143 F N -1.133 118.922 119.950 0.174 0.000 2.683 143 F HA 0.374 4.901 4.527 0.000 0.000 0.333 143 F C -1.008 174.900 175.800 0.181 0.000 1.160 143 F CA -1.252 56.834 58.000 0.144 0.000 1.099 143 F CB 0.805 39.908 39.000 0.173 0.000 1.344 143 F HN 0.190 nan 8.300 nan 0.000 0.534 144 K N 2.756 123.151 120.400 -0.009 0.000 2.168 144 K HA 0.836 5.156 4.320 0.000 0.000 0.258 144 K C -0.632 176.040 176.600 0.121 0.000 1.010 144 K CA -0.592 55.684 56.287 -0.018 0.000 0.929 144 K CB 1.461 33.989 32.500 0.047 0.000 0.998 144 K HN 0.945 nan 8.250 nan 0.000 0.479 145 A N 2.085 125.027 122.820 0.204 0.000 2.508 145 A HA 0.161 4.481 4.320 0.000 0.000 0.297 145 A C -1.010 176.562 177.584 -0.020 0.000 1.036 145 A CA -0.737 51.421 52.037 0.202 0.000 0.957 145 A CB 0.674 19.874 19.000 0.333 0.000 1.428 145 A HN 0.759 nan 8.150 nan 0.000 0.393 146 R N 1.984 122.207 120.500 -0.461 0.000 2.399 146 R HA 0.398 4.738 4.340 0.000 0.000 0.324 146 R C 0.053 176.159 176.300 -0.324 0.000 1.030 146 R CA 0.389 56.060 56.100 -0.715 0.000 0.984 146 R CB -0.011 29.319 30.300 -1.616 0.000 0.961 146 R HN 1.008 nan 8.270 nan 0.000 0.433 147 V N 1.907 121.744 119.914 -0.128 0.000 3.019 147 V HA 0.466 4.586 4.120 0.000 0.000 0.317 147 V C 0.311 176.488 176.094 0.138 0.000 1.094 147 V CA -1.363 60.957 62.300 0.034 0.000 1.000 147 V CB 1.763 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 0.194 0.000 2.248 148 M HA 0.239 4.719 4.480 0.000 0.000 0.345 148 M C 0.304 176.651 176.300 0.080 0.000 1.243 148 M CA 0.237 55.603 55.300 0.110 0.000 1.090 148 M CB 1.377 34.012 32.600 0.058 0.000 1.683 148 M HN 0.735 nan 8.290 nan 0.000 0.450 149 V N 2.461 122.354 119.914 -0.035 0.000 2.521 149 V HA 0.104 4.224 4.120 0.000 0.000 0.239 149 V C 0.638 176.707 176.094 -0.040 0.000 1.053 149 V CA 1.286 63.587 62.300 0.002 0.000 1.073 149 V CB 0.367 32.177 31.823 -0.022 0.000 0.746 149 V HN 0.984 nan 8.190 nan 0.000 0.476 150 S N -0.236 115.403 115.700 -0.103 0.000 2.720 150 S HA 0.765 5.235 4.470 0.000 0.000 0.287 150 S C -0.592 173.937 174.600 -0.118 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 0.363 nan 8.310 nan 0.000 0.493 151 R N 0.690 121.141 120.500 -0.081 0.000 2.980 151 R HA 0.330 4.670 4.340 0.000 0.000 0.211 151 R C -1.908 174.363 176.300 -0.048 0.000 1.542 151 R CA -0.119 55.934 56.100 -0.079 0.000 0.924 151 R CB -0.357 29.899 30.300 -0.074 0.000 1.492 151 R HN 0.797 nan 8.270 nan 0.000 0.436 152 L N 2.137 123.332 121.223 -0.047 0.000 2.558 152 L HA 0.771 5.111 4.340 0.000 0.000 0.260 152 L C -1.921 174.931 176.870 -0.029 0.000 1.130 152 L CA -1.962 52.859 54.840 -0.033 0.000 1.049 152 L CB 1.502 43.542 42.059 -0.031 0.000 1.758 152 L HN 0.387 nan 8.230 nan 0.000 0.555 153 P HA 0.421 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 1.869 33.561 31.700 -0.013 0.000 0.982 154 T N 2.396 116.940 114.554 -0.017 0.000 2.916 154 T HA 0.399 4.749 4.350 0.000 0.000 0.305 154 T C 0.044 174.737 174.700 -0.011 0.000 1.119 154 T CA -0.387 61.704 62.100 -0.014 0.000 1.008 154 T CB 1.414 70.271 68.868 -0.017 0.000 1.129 154 T HN 0.269 nan 8.240 nan 0.000 0.480 155 K N 0.914 121.309 120.400 -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 1.346 57.629 56.287 -0.006 0.000 0.971 155 K CB -1.097 31.400 32.500 -0.006 0.000 1.352 155 K HN 0.951 nan 8.250 nan 0.000 0.524 156 D N -1.455 118.941 120.400 -0.005 0.000 2.961 156 D HA -0.183 4.457 4.640 0.000 0.000 0.242 156 D C 0.507 176.805 176.300 -0.004 0.000 0.826 156 D CA 2.029 56.027 54.000 -0.004 0.000 1.934 156 D CB -1.473 39.325 40.800 -0.003 0.000 1.290 156 D HN 0.341 nan 8.370 nan 0.000 0.633 157 N N 1.239 119.937 118.700 -0.003 0.000 2.181 157 N HA 0.092 4.832 4.740 0.000 0.000 0.207 157 N C 0.322 175.830 175.510 -0.003 0.000 1.182 157 N CA 0.156 53.205 53.050 -0.002 0.000 0.893 157 N CB 0.095 38.581 38.487 -0.001 0.000 1.032 157 N HN 0.303 nan 8.380 nan 0.000 0.513 158 Q N 0.329 120.127 119.800 -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 -0.233 55.568 55.803 -0.005 0.000 0.924 158 Q CB 1.707 30.443 28.738 -0.004 0.000 1.256 158 Q HN 0.220 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 -0.675 175.404 176.094 -0.024 0.000 0.993 159 V CA -0.883 61.407 62.300 -0.017 0.000 0.836 159 V CB 1.106 32.920 31.823 -0.014 0.000 1.055 159 V HN 0.758 nan 8.190 nan 0.000 0.452 160 E N 4.019 124.199 120.200 -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 -0.488 55.885 56.400 -0.045 0.000 0.871 160 E CB 1.177 30.852 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 -0.203 176.398 176.870 -0.447 0.000 1.005 161 L CA -0.956 53.716 54.840 -0.279 0.000 0.828 161 L CB 1.352 43.276 42.059 -0.225 0.000 1.227 161 L HN 0.338 nan 8.230 nan 0.000 0.415 162 K N 3.241 123.332 120.400 -0.516 0.000 2.138 162 K HA 0.587 4.907 4.320 0.000 0.000 0.263 162 K C -1.279 174.937 176.600 -0.641 0.000 0.965 162 K CA -0.553 55.483 56.287 -0.420 0.000 0.868 162 K CB 2.109 34.495 32.500 -0.191 0.000 1.083 162 K HN 0.281 nan 8.250 nan 0.000 0.443 163 Y N -0.047 120.216 120.300 -0.062 0.000 2.457 163 Y HA 0.368 4.918 4.550 0.000 0.000 0.343 163 Y C -0.011 175.820 175.900 -0.114 0.000 0.994 163 Y CA -0.833 57.201 58.100 -0.111 0.000 1.031 163 Y CB 2.484 40.839 38.460 -0.175 0.000 1.246 163 Y HN 0.525 nan 8.280 nan 0.000 0.449 164 E N 2.184 122.389 120.200 0.009 0.000 2.304 164 E HA 0.286 4.636 4.350 0.000 0.000 0.277 164 E C -1.907 174.658 176.600 -0.058 0.000 0.898 164 E CA -0.832 55.569 56.400 0.002 0.000 0.764 164 E CB 1.193 30.924 29.700 0.052 0.000 1.216 164 E HN 0.639 nan 8.360 nan 0.000 0.419 165 W N 3.252 124.533 121.300 -0.032 0.000 2.295 165 W HA 0.247 4.907 4.660 0.000 0.000 0.335 165 W C 0.028 176.430 176.519 -0.196 0.000 1.351 165 W CA -0.029 57.256 57.345 -0.101 0.000 1.273 165 W CB 0.605 30.019 29.460 -0.077 0.000 1.214 165 W HN 0.170 nan 8.180 nan 0.000 0.563 166 V N 4.799 124.611 119.914 -0.170 0.000 2.525 166 V HA 0.248 4.368 4.120 0.000 0.000 0.299 166 V C -0.461 175.171 176.094 -0.770 0.000 1.034 166 V CA -1.099 60.917 62.300 -0.473 0.000 0.863 166 V CB 1.391 32.772 31.823 -0.737 0.000 0.999 166 V HN 0.541 nan 8.190 nan 0.000 0.423 167 E N 5.543 125.452 120.200 -0.486 0.000 2.257 167 E HA 0.325 4.675 4.350 0.000 0.000 0.278 167 E C -1.098 175.192 176.600 -0.516 0.000 1.049 167 E CA -0.196 55.958 56.400 -0.410 0.000 0.876 167 E CB 0.515 30.105 29.700 -0.183 0.000 1.035 167 E HN 0.615 nan 8.360 nan 0.000 0.419 168 F N 1.762 121.518 119.950 -0.324 0.000 2.408 168 F HA 0.364 4.891 4.527 0.000 0.000 0.325 168 F C 0.717 176.447 175.800 -0.116 0.000 1.082 168 F CA -0.548 57.270 58.000 -0.302 0.000 1.032 168 F CB 1.744 40.348 39.000 -0.659 0.000 1.259 168 F HN 0.291 nan 8.300 nan 0.000 0.503 169 T N 0.306 114.990 114.554 0.217 0.000 2.921 169 T HA 0.708 5.058 4.350 0.000 0.000 0.297 169 T C -1.000 173.823 174.700 0.205 0.000 1.013 169 T CA -0.860 61.354 62.100 0.191 0.000 0.990 169 T CB 1.040 69.984 68.868 0.127 0.000 1.023 169 T HN 0.444 nan 8.240 nan 0.000 0.447 170 L N 3.550 124.891 121.223 0.197 0.000 2.334 170 L HA 0.635 4.975 4.340 0.000 0.000 0.272 170 L C -1.862 175.061 176.870 0.088 0.000 1.020 170 L CA -2.501 52.425 54.840 0.143 0.000 0.812 170 L CB 1.711 43.845 42.059 0.124 0.000 1.264 170 L HN 0.515 nan 8.230 nan 0.000 0.439 171 P HA 0.131 nan 4.420 nan 0.000 0.274 171 P C -1.145 176.152 177.300 -0.005 0.000 1.237 171 P CA -0.487 62.631 63.100 0.031 0.000 0.793 171 P CB 0.693 32.408 31.700 0.025 0.000 0.977 172 E N 0.181 120.375 120.200 -0.010 0.000 2.289 172 E HA 0.435 4.785 4.350 0.000 0.000 0.278 172 E C 0.882 177.420 176.600 -0.103 0.000 1.032 172 E CA 0.008 56.381 56.400 -0.045 0.000 0.854 172 E CB 0.456 30.153 29.700 -0.005 0.000 1.046 172 E HN 0.780 nan 8.360 nan 0.000 0.409 173 G N 3.730 112.400 108.800 -0.218 0.000 1.929 173 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 173 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 173 G C -0.665 173.853 174.900 -0.637 0.000 2.200 173 G CA -0.413 44.481 45.100 -0.344 0.000 1.552 173 G HN 0.664 nan 8.290 nan 0.000 0.498 174 N N 1.424 119.922 118.700 -0.337 0.000 1.960 174 N HA 0.235 4.975 4.740 0.000 0.000 0.299 174 N C -0.213 175.086 175.510 -0.353 0.000 1.267 174 N CA 1.249 54.154 53.050 -0.241 0.000 0.802 174 N CB 0.042 38.477 38.487 -0.086 0.000 1.031 174 N HN 0.671 nan 8.380 nan 0.000 0.490 175 Y N 0.020 120.299 120.300 -0.035 0.000 2.914 175 Y HA 0.666 5.216 4.550 0.000 0.000 0.324 175 Y C 0.507 176.376 175.900 -0.053 0.000 1.280 175 Y CA -1.194 56.882 58.100 -0.039 0.000 1.133 175 Y CB 0.425 38.874 38.460 -0.019 0.000 1.395 175 Y HN 0.686 nan 8.280 nan 0.000 0.645 176 S N -0.433 115.368 115.700 0.167 0.000 3.025 176 S HA -0.167 4.303 4.470 0.000 0.000 0.857 176 S C 0.615 175.201 174.600 -0.024 0.000 0.978 176 S CA 0.171 58.403 58.200 0.054 0.000 1.339 176 S CB -0.833 62.383 63.200 0.027 0.000 0.955 176 S HN 0.882 nan 8.310 nan 0.000 0.248 177 E N 1.661 121.835 120.200 -0.043 0.000 2.118 177 E HA -0.175 4.175 4.350 0.000 0.000 0.195 177 E C 1.643 178.154 176.600 -0.148 0.000 0.992 177 E CA 1.734 58.073 56.400 -0.101 0.000 0.804 177 E CB -0.550 29.091 29.700 -0.098 0.000 0.741 177 E HN 0.714 nan 8.360 nan 0.000 0.458 178 T N 1.082 115.555 114.554 -0.134 0.000 2.737 178 T HA -0.116 4.234 4.350 0.000 0.000 0.265 178 T C 1.760 176.321 174.700 -0.232 0.000 1.038 178 T CA 1.413 63.410 62.100 -0.172 0.000 1.144 178 T CB -0.233 68.549 68.868 -0.144 0.000 0.866 178 T HN 0.209 nan 8.240 nan 0.000 0.434 179 M N 0.960 120.437 119.600 -0.204 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 1.317 56.466 55.300 -0.252 0.000 1.099 179 M CB -0.333 32.187 32.600 -0.134 0.000 1.394 179 M HN 0.168 nan 8.290 nan 0.000 0.426 180 T N 0.851 115.271 114.554 -0.224 0.000 2.857 180 T HA -0.012 4.338 4.350 0.000 0.000 0.266 180 T C 1.644 176.139 174.700 -0.342 0.000 1.048 180 T CA 1.245 63.198 62.100 -0.245 0.000 1.139 180 T CB -0.238 68.497 68.868 -0.222 0.000 0.874 180 T HN 0.400 nan 8.240 nan 0.000 0.455 181 I N 1.348 121.706 120.570 -0.353 0.000 2.179 181 I HA -0.173 3.997 4.170 0.000 0.000 0.242 181 I C 2.136 178.037 176.117 -0.361 0.000 1.088 181 I CA 1.421 62.478 61.300 -0.405 0.000 1.357 181 I CB -0.416 37.412 38.000 -0.287 0.000 1.051 181 I HN 0.146 nan 8.210 nan 0.000 0.409 182 D N 0.812 120.983 120.400 -0.383 0.000 2.218 182 D HA -0.135 4.505 4.640 0.000 0.000 0.204 182 D C 2.222 178.365 176.300 -0.261 0.000 0.976 182 D CA 1.061 54.783 54.000 -0.462 0.000 0.853 182 D CB -0.075 40.068 40.800 -1.095 0.000 0.939 182 D HN 0.283 nan 8.370 nan 0.000 0.481 183 L N -0.452 120.636 121.223 -0.224 0.000 2.179 183 L HA 0.014 4.354 4.340 0.000 0.000 0.208 183 L C 2.173 179.012 176.870 -0.052 0.000 1.096 183 L CA 0.480 55.302 54.840 -0.030 0.000 0.779 183 L CB -0.208 41.827 42.059 -0.040 0.000 0.922 183 L HN 0.085 nan 8.230 nan 0.000 0.443 184 M N -0.578 118.869 119.600 -0.255 0.000 2.229 184 M HA -0.150 4.330 4.480 0.000 0.000 0.264 184 M C 1.698 177.979 176.300 -0.031 0.000 1.063 184 M CA 1.413 56.492 55.300 -0.368 0.000 1.114 184 M CB -0.319 31.541 32.600 -1.232 0.000 1.387 184 M HN 0.281 nan 8.290 nan 0.000 0.420 185 N N 0.141 118.837 118.700 -0.006 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 0.121 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 0.166 0.000 0.976 185 N HN 0.320 nan 8.380 nan 0.000 0.444 186 N N 1.569 120.346 118.700 0.129 0.000 2.244 186 N HA -0.026 4.714 4.740 0.000 0.000 0.183 186 N C 1.482 177.062 175.510 0.117 0.000 1.016 186 N CA 1.041 54.187 53.050 0.160 0.000 0.866 186 N CB -0.060 38.570 38.487 0.238 0.000 0.980 186 N HN 0.145 nan 8.380 nan 0.000 0.430 187 A N 0.271 123.138 122.820 0.079 0.000 2.014 187 A HA 0.023 4.343 4.320 0.000 0.000 0.218 187 A C 1.940 179.476 177.584 -0.080 0.000 1.163 187 A CA 0.661 52.723 52.037 0.041 0.000 0.652 187 A CB -0.387 18.626 19.000 0.022 0.000 0.808 187 A HN 0.281 nan 8.150 nan 0.000 0.449 188 I N -0.110 120.360 120.570 -0.166 0.000 2.439 188 I HA -0.128 4.042 4.170 0.000 0.000 0.251 188 I C 2.336 178.574 176.117 0.201 0.000 1.139 188 I CA 1.045 62.293 61.300 -0.087 0.000 1.438 188 I CB -1.195 36.797 38.000 -0.014 0.000 1.085 188 I HN 0.133 nan 8.210 nan 0.000 0.427 189 V N 0.702 120.729 119.914 0.187 0.000 2.407 189 V HA -0.164 3.956 4.120 0.000 0.000 0.245 189 V C 2.381 178.638 176.094 0.273 0.000 1.041 189 V CA 1.320 63.765 62.300 0.243 0.000 1.040 189 V CB -0.599 31.321 31.823 0.161 0.000 0.671 189 V HN 0.371 nan 8.190 nan 0.000 0.455 190 E N -0.680 119.650 120.200 0.217 0.000 2.204 190 E HA -0.239 4.111 4.350 0.000 0.000 0.195 190 E C 2.131 178.870 176.600 0.230 0.000 0.990 190 E CA 1.056 57.570 56.400 0.190 0.000 0.821 190 E CB -0.191 29.605 29.700 0.161 0.000 0.750 190 E HN 0.704 nan 8.360 nan 0.000 0.477 191 H N -0.472 118.745 119.070 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 1.213 57.415 56.048 0.257 0.000 1.356 191 H CB 0.027 30.053 29.762 0.440 0.000 1.401 191 H HN 0.220 nan 8.280 nan 0.000 0.524 192 Y N 1.434 121.810 120.300 0.126 0.000 2.314 192 Y HA -0.034 4.516 4.550 0.000 0.000 0.293 192 Y C 1.905 177.811 175.900 0.011 0.000 1.129 192 Y CA 0.928 59.062 58.100 0.057 0.000 1.201 192 Y CB -0.322 38.224 38.460 0.144 0.000 0.999 192 Y HN 0.106 nan 8.280 nan 0.000 0.541 193 L N 0.909 122.142 121.223 0.016 0.000 2.660 193 L HA 0.060 4.400 4.340 0.000 0.000 0.238 193 L C 1.643 178.450 176.870 -0.106 0.000 1.161 193 L CA 0.773 55.570 54.840 -0.072 0.000 0.937 193 L CB -0.243 41.849 42.059 0.056 0.000 1.122 193 L HN 0.189 nan 8.230 nan 0.000 0.435 194 K N -1.607 118.700 120.400 -0.156 0.000 2.601 194 K HA 0.125 4.445 4.320 0.000 0.000 0.214 194 K C 0.869 177.352 176.600 -0.194 0.000 1.628 194 K CA 0.179 56.383 56.287 -0.139 0.000 1.036 194 K CB 1.054 33.505 32.500 -0.082 0.000 1.352 194 K HN 0.059 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 1.844 177.787 176.094 -0.251 0.000 1.415 195 V CA 0.860 62.995 62.300 -0.274 0.000 1.285 195 V CB 0.542 32.130 31.823 -0.391 0.000 1.100 195 V HN 0.307 nan 8.190 nan 0.000 0.478 196 G N 2.365 110.982 108.800 -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 1.444 176.100 174.900 -0.407 0.000 1.294 196 G CA 1.349 46.284 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 -0.887 0.000 2.249 197 R HA -0.034 4.306 4.340 0.000 0.000 0.230 197 R C 2.167 178.334 176.300 -0.223 0.000 1.121 197 R CA 1.632 57.445 56.100 -0.479 0.000 0.997 197 R CB -0.372 29.626 30.300 -0.502 0.000 0.867 197 R HN 0.451 nan 8.270 nan 0.000 0.465 198 Q N -0.030 119.640 119.800 -0.217 0.000 2.354 198 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 198 Q C 0.883 176.826 176.000 -0.096 0.000 0.933 198 Q CA 0.906 56.630 55.803 -0.131 0.000 0.901 198 Q CB 0.245 28.908 28.738 -0.124 0.000 1.007 198 Q HN 0.442 nan 8.270 nan 0.000 0.495 199 N N -0.903 117.737 118.700 -0.100 0.000 2.322 199 N HA 0.023 4.763 4.740 0.000 0.000 0.186 199 N C 1.108 176.587 175.510 -0.052 0.000 1.037 199 N CA 1.488 54.496 53.050 -0.070 0.000 0.869 199 N CB 0.488 38.932 38.487 -0.072 0.000 1.036 199 N HN 0.238 nan 8.380 nan 0.000 0.439 200 G N -1.058 107.716 108.800 -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 -0.533 174.376 174.900 0.015 0.000 1.186 200 G CA -0.039 45.049 45.100 -0.020 0.000 0.979 200 G HN 0.222 nan 8.290 nan 0.000 0.460 201 V N 3.625 123.560 119.914 0.036 0.000 2.720 201 V HA 0.306 4.426 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 0.114 62.472 62.300 0.097 0.000 1.199 201 V CB 0.224 32.122 31.823 0.126 0.000 0.900 201 V HN 0.286 nan 8.190 nan 0.000 0.494 202 L N 5.334 126.633 121.223 0.127 0.000 2.543 202 L HA 0.384 4.724 4.340 0.000 0.000 0.231 202 L C 1.440 178.342 176.870 0.053 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 0.645 nan 8.230 nan 0.000 0.507 203 E N -0.519 119.664 120.200 -0.029 0.000 2.481 203 E HA -0.046 4.304 4.350 0.000 0.000 0.195 203 E C 1.652 178.032 176.600 -0.367 0.000 1.047 203 E CA 0.374 56.604 56.400 -0.284 0.000 0.867 203 E CB 0.325 29.936 29.700 -0.149 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 -0.188 0.000 2.341 204 S HA -0.093 4.377 4.470 0.000 0.000 0.216 204 S C 1.187 175.727 174.600 -0.099 0.000 1.034 204 S CA 0.882 59.003 58.200 -0.131 0.000 0.964 204 S CB -0.147 63.028 63.200 -0.042 0.000 0.882 204 S HN 0.382 nan 8.310 nan 0.000 0.469 205 D N 1.843 122.193 120.400 -0.084 0.000 3.085 205 D HA 0.101 4.741 4.640 0.000 0.000 0.243 205 D C -0.446 175.805 176.300 -0.081 0.000 1.232 205 D CA 0.003 53.952 54.000 -0.086 0.000 0.913 205 D CB -0.499 40.261 40.800 -0.066 0.000 1.108 205 D HN 0.320 nan 8.370 nan 0.000 0.468 206 I N 1.191 121.699 120.570 -0.103 0.000 2.322 206 I HA 0.179 4.349 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 -0.551 60.701 61.300 -0.081 0.000 1.309 206 I CB 1.137 39.046 38.000 -0.153 0.000 1.415 206 I HN 0.065 nan 8.210 nan 0.000 0.492 207 G N 4.798 113.596 108.800 -0.003 0.000 2.483 207 G HA2 0.410 4.370 3.960 0.000 0.000 0.248 207 G HA3 0.410 4.370 3.960 0.000 0.000 0.248 207 G C -0.132 174.762 174.900 -0.011 0.000 1.248 207 G CA -0.226 44.856 45.100 -0.029 0.000 0.838 207 G HN 0.536 nan 8.290 nan 0.000 0.566 208 V N 0.625 120.509 119.914 -0.050 0.000 3.493 208 V HA -0.115 4.005 4.120 0.000 0.000 0.498 208 V C -0.181 175.860 176.094 -0.088 0.000 0.682 208 V CA 0.849 63.087 62.300 -0.104 0.000 2.046 208 V CB -0.688 31.087 31.823 -0.079 0.000 2.479 208 V HN 1.129 nan 8.190 nan 0.000 0.507 209 K N 4.992 125.277 120.400 -0.192 0.000 2.606 209 K HA 0.452 4.772 4.320 0.000 0.000 0.259 209 K C -1.301 175.199 176.600 -0.165 0.000 1.001 209 K CA -0.551 55.689 56.287 -0.078 0.000 0.881 209 K CB 1.201 33.705 32.500 0.007 0.000 1.288 209 K HN 0.374 nan 8.250 nan 0.000 0.452 210 F N 2.455 122.402 119.950 -0.005 0.000 2.420 210 F HA 0.337 4.864 4.527 0.000 0.000 0.352 210 F C 1.227 177.005 175.800 -0.037 0.000 1.108 210 F CA -0.033 57.945 58.000 -0.037 0.000 1.162 210 F CB 0.753 39.699 39.000 -0.090 0.000 1.118 210 F HN 0.350 nan 8.300 nan 0.000 0.510 211 D N -0.032 120.444 120.400 0.127 0.000 2.712 211 D HA 0.457 5.097 4.640 0.000 0.000 0.252 211 D C 0.501 176.815 176.300 0.023 0.000 1.123 211 D CA -0.024 54.034 54.000 0.095 0.000 1.109 211 D CB 2.198 43.115 40.800 0.195 0.000 1.313 211 D HN 0.563 nan 8.370 nan 0.000 0.629 212 T N -3.446 111.098 114.554 -0.016 0.000 3.123 212 T HA 0.158 4.508 4.350 0.000 0.000 0.259 212 T C 0.790 175.410 174.700 -0.134 0.000 0.871 212 T CA -0.383 61.659 62.100 -0.096 0.000 0.857 212 T CB 0.633 69.441 68.868 -0.101 0.000 1.267 212 T HN 0.453 nan 8.240 nan 0.000 0.556 213 R N 1.554 121.944 120.500 -0.183 0.000 2.549 213 R HA 0.502 4.842 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 55.196 56.100 -0.298 0.000 1.115 213 R CB 0.448 30.505 30.300 -0.404 0.000 1.121 213 R HN 0.202 nan 8.270 nan 0.000 0.543 214 N N 1.174 119.604 118.700 -0.450 0.000 2.414 214 N HA 0.093 4.833 4.740 0.000 0.000 0.256 214 N C -0.965 174.335 175.510 -0.350 0.000 1.029 214 N CA -0.515 52.345 53.050 -0.317 0.000 0.948 214 N CB 0.451 38.655 38.487 -0.471 0.000 1.102 214 N HN 0.463 nan 8.380 nan 0.000 0.496 215 F N 3.025 122.902 119.950 -0.123 0.000 2.954 215 F HA 0.258 4.785 4.527 0.000 0.000 0.300 215 F C 1.478 177.239 175.800 -0.065 0.000 1.206 215 F CA -0.213 57.697 58.000 -0.150 0.000 1.345 215 F CB 0.092 38.889 39.000 -0.339 0.000 1.206 215 F HN 0.552 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 0.826 177.123 176.300 -0.005 0.000 0.799 216 R CA 0.169 56.227 56.100 -0.070 0.000 1.055 216 R CB 0.010 30.047 30.300 -0.438 0.000 1.704 216 R HN 0.402 nan 8.270 nan 0.000 0.531 217 L N -0.942 120.295 121.223 0.023 0.000 2.270 217 L HA 0.212 4.552 4.340 0.000 0.000 0.210 217 L C 1.864 178.794 176.870 0.100 0.000 1.104 217 L CA 1.511 56.379 54.840 0.048 0.000 0.804 217 L CB 0.166 42.227 42.059 0.004 0.000 0.937 217 L HN 0.306 nan 8.230 nan 0.000 0.450 218 G N -0.977 107.898 108.800 0.124 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 0.315 175.287 174.900 0.120 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 2.315 122.276 119.950 0.019 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 -1.010 57.001 58.000 0.019 0.000 1.225 219 F CB 0.669 39.682 39.000 0.022 0.000 1.099 219 F HN -0.064 nan 8.300 nan 0.000 0.561 220 D N 8.406 128.405 120.400 -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 -1.783 51.891 54.000 -0.543 0.000 0.857 220 D CB 2.288 42.892 40.800 -0.327 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 1.092 178.281 177.300 -0.185 0.000 1.184 221 P CA 0.323 63.277 63.100 -0.244 0.000 0.760 221 P CB 0.753 32.438 31.700 -0.026 0.000 0.884 222 V N -0.225 119.555 119.914 -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 1.900 64.113 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 0.052 114.483 114.554 -0.205 0.000 2.821 223 T HA 0.071 4.421 4.350 0.000 0.000 0.267 223 T C 1.496 176.074 174.700 -0.203 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 -0.189 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 -0.334 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 -0.032 0.000 0.982 224 G CA -0.077 44.880 45.100 -0.239 0.000 0.650 224 G HN 0.501 nan 8.290 nan 0.000 0.527 225 L N 0.133 121.287 121.223 -0.115 0.000 2.323 225 L HA 0.634 4.974 4.340 0.000 0.000 0.265 225 L C 0.736 177.614 176.870 0.013 0.000 1.012 225 L CA -1.532 53.321 54.840 0.021 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 3.406 123.372 119.914 0.086 0.000 2.393 226 V HA -0.062 4.058 4.120 0.000 0.000 0.257 226 V C 1.443 177.509 176.094 -0.048 0.000 1.040 226 V CA 0.004 62.334 62.300 0.049 0.000 1.097 226 V CB 0.378 32.206 31.823 0.007 0.000 1.101 226 V HN 0.721 nan 8.190 nan 0.000 0.479 227 M N 5.464 125.021 119.600 -0.072 0.000 2.144 227 M HA -0.096 4.384 4.480 0.000 0.000 0.260 227 M C 0.066 176.316 176.300 -0.085 0.000 1.067 227 M CA 1.855 57.085 55.300 -0.116 0.000 1.095 227 M CB -2.206 30.317 32.600 -0.128 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 0.929 178.210 177.300 -0.031 0.000 1.146 228 P CA 1.821 64.908 63.100 -0.022 0.000 0.773 228 P CB -0.106 31.594 31.700 0.000 0.000 0.772 229 G N -2.198 106.564 108.800 -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 0.144 174.994 174.900 -0.082 0.000 0.978 229 G CA 0.153 45.216 45.100 -0.062 0.000 0.632 229 G HN 0.383 nan 8.290 nan 0.000 0.537 230 V N 0.139 119.997 119.914 -0.094 0.000 2.777 230 V HA 0.473 4.593 4.120 0.000 0.000 0.306 230 V C -0.104 175.948 176.094 -0.070 0.000 1.112 230 V CA -1.544 60.706 62.300 -0.083 0.000 0.917 230 V CB 1.593 33.423 31.823 0.012 0.000 1.018 230 V HN 0.288 nan 8.190 nan 0.000 0.426 231 Y N 1.438 121.772 120.300 0.057 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 -0.034 0.000 1.225 231 Y CA 0.678 58.783 58.100 0.007 0.000 1.499 231 Y CB 0.550 38.999 38.460 -0.019 0.000 1.288 231 Y HN 0.629 nan 8.280 nan 0.000 0.575 232 T N 3.679 118.302 114.554 0.115 0.000 2.831 232 T HA -0.121 4.229 4.350 0.000 0.000 0.291 232 T C 0.284 175.006 174.700 0.036 0.000 0.981 232 T CA -0.353 61.787 62.100 0.067 0.000 1.174 232 T CB -0.375 68.535 68.868 0.069 0.000 0.929 232 T HN 0.532 nan 8.240 nan 0.000 0.532 233 N N 5.308 124.039 118.700 0.051 0.000 2.807 233 N HA 0.157 4.897 4.740 0.000 0.000 0.259 233 N C -0.670 174.866 175.510 0.044 0.000 1.149 233 N CA -0.064 53.007 53.050 0.036 0.000 1.042 233 N CB -0.165 38.352 38.487 0.049 0.000 1.367 233 N HN 0.787 nan 8.380 nan 0.000 0.516 234 E N 1.349 121.582 120.200 0.054 0.000 2.539 234 E HA 0.309 4.659 4.350 0.000 0.000 0.332 234 E C -1.344 175.343 176.600 0.145 0.000 0.910 234 E CA -0.593 55.854 56.400 0.078 0.000 0.785 234 E CB 0.591 30.368 29.700 0.129 0.000 1.406 234 E HN 0.483 nan 8.360 nan 0.000 0.391 235 A N 3.266 126.103 122.820 0.028 0.000 2.483 235 A HA 0.391 4.711 4.320 0.000 0.000 0.238 235 A C -0.389 177.217 177.584 0.037 0.000 1.070 235 A CA 0.333 52.391 52.037 0.036 0.000 0.770 235 A CB 0.096 19.065 19.000 -0.053 0.000 1.008 235 A HN 0.645 nan 8.150 nan 0.000 0.497 236 F N -0.975 118.883 119.950 -0.153 0.000 2.421 236 F HA 0.279 4.806 4.527 0.000 0.000 0.270 236 F C 0.628 176.391 175.800 -0.062 0.000 0.894 236 F CA 1.263 59.199 58.000 -0.106 0.000 1.128 236 F CB 0.182 39.103 39.000 -0.131 0.000 1.011 236 F HN 0.745 nan 8.300 nan 0.000 0.788 237 H N -0.715 118.273 119.070 -0.137 0.000 3.151 237 H HA 0.341 4.897 4.556 0.000 0.000 0.333 237 H C -3.031 172.200 175.328 -0.161 0.000 1.093 237 H CA -1.783 54.189 56.048 -0.126 0.000 1.342 237 H CB 1.867 31.634 29.762 0.009 0.000 1.983 237 H HN -0.242 nan 8.280 nan 0.000 0.503 238 P HA 0.104 nan 4.420 nan 0.000 0.266 238 P C -0.669 176.460 177.300 -0.285 0.000 1.193 238 P CA 0.498 63.357 63.100 -0.401 0.000 0.770 238 P CB 0.767 32.202 31.700 -0.441 0.000 0.836 239 D N 1.466 121.809 120.400 -0.094 0.000 3.455 239 D HA 0.358 4.998 4.640 0.000 0.000 0.320 239 D C -0.881 175.393 176.300 -0.043 0.000 1.401 239 D CA -0.462 53.508 54.000 -0.050 0.000 0.982 239 D CB 1.205 42.209 40.800 0.340 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 -0.018 0.000 2.563 240 I HA 0.441 4.611 4.170 0.000 0.000 0.281 240 I C -0.838 175.261 176.117 -0.031 0.000 1.110 240 I CA -0.971 60.248 61.300 -0.135 0.000 1.073 240 I CB 1.371 39.269 38.000 -0.171 0.000 1.215 240 I HN 0.240 nan 8.210 nan 0.000 0.460 241 I N 6.217 126.738 120.570 -0.082 0.000 2.474 241 I HA 0.433 4.603 4.170 0.000 0.000 0.287 241 I C -0.259 175.856 176.117 -0.002 0.000 1.048 241 I CA -0.293 60.994 61.300 -0.022 0.000 1.383 241 I CB 1.276 39.224 38.000 -0.088 0.000 1.412 241 I HN 0.480 nan 8.210 nan 0.000 0.531 242 L N 6.417 127.690 121.223 0.084 0.000 2.371 242 L HA 0.580 4.920 4.340 0.000 0.000 0.262 242 L C -0.593 176.304 176.870 0.045 0.000 1.006 242 L CA -0.669 54.208 54.840 0.062 0.000 0.818 242 L CB 2.301 44.428 42.059 0.114 0.000 1.354 242 L HN 0.455 nan 8.230 nan 0.000 0.415 243 L N 1.406 122.526 121.223 -0.171 0.000 2.331 243 L HA 0.550 4.890 4.340 0.000 0.000 0.268 243 L C -2.245 174.099 176.870 -0.876 0.000 1.015 243 L CA -1.991 52.593 54.840 -0.427 0.000 0.807 243 L CB 1.865 43.678 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 0.083 176.785 177.300 -0.996 0.000 1.172 244 P CA 0.822 63.056 63.100 -1.445 0.000 0.762 244 P CB 0.206 31.525 31.700 -0.635 0.000 0.764 245 G N 2.751 110.996 108.800 -0.924 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 -0.951 0.000 1.079 245 G CA -0.218 44.380 45.100 -0.837 0.000 1.026 245 G HN 0.889 nan 8.290 nan 0.000 0.506 246 C N -1.480 117.492 119.300 -0.547 0.000 3.199 246 C HA 0.980 5.440 4.460 0.000 0.000 0.392 246 C C 0.659 175.507 174.990 -0.236 0.000 1.050 246 C CA 0.012 58.766 59.018 -0.440 0.000 1.222 246 C CB 1.658 29.180 27.740 -0.363 0.000 1.595 246 C HN 1.902 nan 8.230 nan 0.000 0.560 247 G N 0.804 109.436 108.800 -0.279 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 -1.034 173.856 174.900 -0.017 0.000 1.291 247 G CA -0.097 44.970 45.100 -0.056 0.000 0.834 247 G HN 2.202 nan 8.290 nan 0.000 0.564 248 V N -1.485 118.522 119.914 0.155 0.000 2.623 248 V HA 0.672 4.792 4.120 0.000 0.000 0.304 248 V C -1.431 174.717 176.094 0.090 0.000 1.054 248 V CA -0.918 61.440 62.300 0.097 0.000 0.882 248 V CB 1.454 33.246 31.823 -0.051 0.000 1.002 248 V HN 0.731 nan 8.190 nan 0.000 0.424 249 D N 2.823 123.256 120.400 0.055 0.000 2.210 249 D HA 0.610 5.250 4.640 0.000 0.000 0.249 249 D C -0.377 175.720 176.300 -0.339 0.000 1.078 249 D CA -0.239 53.734 54.000 -0.045 0.000 0.875 249 D CB 1.270 42.027 40.800 -0.071 0.000 1.175 249 D HN 0.573 nan 8.370 nan 0.000 0.440 250 F N 1.674 121.683 119.950 0.098 0.000 2.802 250 F HA 0.144 4.671 4.527 0.000 0.000 0.346 250 F C 1.627 177.445 175.800 0.029 0.000 1.229 250 F CA -0.369 57.637 58.000 0.010 0.000 1.142 250 F CB 0.937 39.770 39.000 -0.279 0.000 1.146 250 F HN 0.356 nan 8.300 nan 0.000 0.510 251 T N -1.401 113.204 114.554 0.086 0.000 2.904 251 T HA -0.084 4.266 4.350 0.000 0.000 0.267 251 T C 0.905 175.405 174.700 -0.334 0.000 1.059 251 T CA 1.292 63.304 62.100 -0.147 0.000 1.137 251 T CB -0.170 68.466 68.868 -0.387 0.000 0.879 251 T HN 0.251 nan 8.240 nan 0.000 0.467 252 H N 0.273 119.381 119.070 0.063 0.000 2.528 252 H HA 0.598 5.154 4.556 0.000 0.000 0.256 252 H C -0.422 174.945 175.328 0.066 0.000 1.204 252 H CA -0.197 55.836 56.048 -0.024 0.000 0.955 252 H CB 0.360 30.037 29.762 -0.142 0.000 1.817 252 H HN 0.106 nan 8.280 nan 0.000 0.579 253 S N 0.472 116.318 115.700 0.242 0.000 2.566 253 S HA 0.329 4.799 4.470 0.000 0.000 0.273 253 S C 0.489 175.211 174.600 0.203 0.000 1.157 253 S CA -0.703 57.678 58.200 0.303 0.000 0.938 253 S CB 1.281 64.778 63.200 0.496 0.000 1.087 253 S HN 0.442 nan 8.310 nan 0.000 0.474 254 R N 3.339 123.924 120.500 0.141 0.000 2.334 254 R HA 0.303 4.643 4.340 0.000 0.000 0.216 254 R C 1.019 177.271 176.300 -0.081 0.000 0.905 254 R CA 0.109 56.228 56.100 0.032 0.000 1.064 254 R CB -0.073 30.257 30.300 0.051 0.000 1.046 254 R HN 0.574 nan 8.270 nan 0.000 0.508 255 L N -0.057 121.117 121.223 -0.082 0.000 2.552 255 L HA -0.019 4.321 4.340 0.000 0.000 0.227 255 L C 2.137 178.695 176.870 -0.520 0.000 1.146 255 L CA 0.553 55.262 54.840 -0.217 0.000 0.858 255 L CB -0.141 41.839 42.059 -0.131 0.000 0.969 255 L HN 0.145 nan 8.230 nan 0.000 0.451 256 S N 0.079 115.314 115.700 -0.776 0.000 2.371 256 S HA -0.097 4.373 4.470 0.000 0.000 0.224 256 S C 1.781 176.023 174.600 -0.598 0.000 1.029 256 S CA 0.956 58.448 58.200 -1.180 0.000 0.978 256 S CB -0.054 62.294 63.200 -1.419 0.000 0.833 256 S HN 0.493 nan 8.310 nan 0.000 0.466 257 N N 1.132 119.624 118.700 -0.347 0.000 2.166 257 N HA -0.101 4.639 4.740 0.000 0.000 0.186 257 N C 1.711 177.110 175.510 -0.184 0.000 1.019 257 N CA 1.103 54.040 53.050 -0.188 0.000 0.856 257 N CB -0.309 38.117 38.487 -0.101 0.000 0.993 257 N HN 0.300 nan 8.380 nan 0.000 0.426 258 L N 1.726 122.816 121.223 -0.221 0.000 2.046 258 L HA -0.074 4.266 4.340 0.000 0.000 0.208 258 L C 1.964 178.693 176.870 -0.235 0.000 1.077 258 L CA 1.347 56.068 54.840 -0.199 0.000 0.747 258 L CB -0.504 41.429 42.059 -0.211 0.000 0.896 258 L HN 0.108 nan 8.230 nan 0.000 0.432 259 L N -0.281 120.752 121.223 -0.317 0.000 2.291 259 L HA 0.121 4.461 4.340 0.000 0.000 0.214 259 L C 1.393 178.064 176.870 -0.331 0.000 1.120 259 L CA 0.638 55.262 54.840 -0.359 0.000 0.799 259 L CB -0.849 40.969 42.059 -0.400 0.000 0.925 259 L HN 0.575 nan 8.230 nan 0.000 0.446 260 G N 1.161 109.850 108.800 -0.184 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 -0.143 174.760 174.900 0.005 0.000 1.083 260 G CA -0.386 44.739 45.100 0.040 0.000 0.826 260 G HN 0.286 nan 8.290 nan 0.000 0.493 261 I N 0.565 121.033 120.570 -0.171 0.000 2.563 261 I HA 0.405 4.575 4.170 0.000 0.000 0.276 261 I C 0.524 176.700 176.117 0.099 0.000 1.074 261 I CA -0.660 60.545 61.300 -0.159 0.000 1.124 261 I CB 0.935 38.590 38.000 -0.574 0.000 1.225 261 I HN 0.057 nan 8.210 nan 0.000 0.482 262 R N 3.972 124.575 120.500 0.172 0.000 2.720 262 R HA 0.597 4.937 4.340 0.000 0.000 0.272 262 R C -0.468 175.911 176.300 0.132 0.000 0.991 262 R CA -1.042 55.187 56.100 0.215 0.000 1.010 262 R CB 2.275 32.634 30.300 0.098 0.000 1.141 262 R HN 0.357 nan 8.270 nan 0.000 0.494 263 K N 1.353 121.748 120.400 -0.007 0.000 2.143 263 K HA 0.232 4.552 4.320 0.000 0.000 0.272 263 K C 0.917 177.521 176.600 0.006 0.000 1.001 263 K CA -0.404 55.833 56.287 -0.083 0.000 0.915 263 K CB 1.360 33.729 32.500 -0.218 0.000 1.047 263 K HN 0.370 nan 8.250 nan 0.000 0.458 264 R N 1.144 121.679 120.500 0.058 0.000 2.237 264 R HA -0.119 4.221 4.340 0.000 0.000 0.219 264 R C 0.171 176.502 176.300 0.051 0.000 1.080 264 R CA 1.213 57.349 56.100 0.061 0.000 0.995 264 R CB 0.167 30.518 30.300 0.085 0.000 0.875 264 R HN 0.537 nan 8.270 nan 0.000 0.462 265 Q N -0.538 119.292 119.800 0.050 0.000 3.064 265 Q HA 0.184 4.524 4.340 0.000 0.000 0.258 265 Q C -2.243 173.754 176.000 -0.005 0.000 0.972 265 Q CA -1.512 54.325 55.803 0.056 0.000 0.761 265 Q CB 1.849 30.643 28.738 0.094 0.000 1.281 265 Q HN -0.013 nan 8.270 nan 0.000 0.455 266 P HA -0.097 nan 4.420 nan 0.000 0.228 266 P C 0.268 177.462 177.300 -0.177 0.000 1.151 266 P CA 0.953 63.943 63.100 -0.184 0.000 0.770 266 P CB 0.134 31.665 31.700 -0.282 0.000 0.786 267 F N -0.710 119.258 119.950 0.030 0.000 2.699 267 F HA -0.006 4.521 4.527 0.000 0.000 0.298 267 F C 1.271 177.081 175.800 0.017 0.000 1.154 267 F CA 0.396 58.413 58.000 0.028 0.000 1.457 267 F CB -0.286 38.729 39.000 0.026 0.000 1.106 267 F HN -0.106 nan 8.300 nan 0.000 0.585 268 Q N 1.890 121.776 119.800 0.143 0.000 2.331 268 Q HA 0.140 4.480 4.340 0.000 0.000 0.257 268 Q C -0.209 175.816 176.000 0.041 0.000 0.957 268 Q CA -0.444 55.404 55.803 0.076 0.000 0.923 268 Q CB 0.910 29.668 28.738 0.034 0.000 1.212 268 Q HN 0.408 nan 8.270 nan 0.000 0.443 269 E N 1.182 121.407 120.200 0.042 0.000 2.366 269 E HA 0.387 4.737 4.350 0.000 0.000 0.266 269 E C 0.059 176.660 176.600 0.002 0.000 1.015 269 E CA -0.468 55.947 56.400 0.024 0.000 0.906 269 E CB 0.443 30.155 29.700 0.020 0.000 0.979 269 E HN 0.751 nan 8.360 nan 0.000 0.443 270 G N 3.362 112.173 108.800 0.018 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 -0.888 174.091 174.900 0.132 0.000 1.143 270 G CA -0.882 44.236 45.100 0.029 0.000 1.277 270 G HN 0.585 nan 8.290 nan 0.000 0.599 271 F N 3.353 123.363 119.950 0.100 0.000 2.894 271 F HA 0.399 4.926 4.527 0.000 0.000 0.310 271 F C 1.296 177.272 175.800 0.293 0.000 1.204 271 F CA -0.785 57.362 58.000 0.245 0.000 1.290 271 F CB 0.068 39.227 39.000 0.264 0.000 1.317 271 F HN 0.240 nan 8.300 nan 0.000 0.545 272 R N 2.255 123.019 120.500 0.441 0.000 2.340 272 R HA 0.403 4.743 4.340 0.000 0.000 0.300 272 R C -0.546 176.081 176.300 0.545 0.000 1.069 272 R CA -0.193 56.136 56.100 0.380 0.000 0.984 272 R CB 1.508 31.914 30.300 0.177 0.000 1.003 272 R HN 0.485 nan 8.270 nan 0.000 0.459 273 I N 2.955 123.856 120.570 0.551 0.000 2.649 273 I HA 0.161 4.331 4.170 0.000 0.000 0.275 273 I C -0.624 175.734 176.117 0.403 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 4.106 118.866 114.554 0.344 0.000 2.771 274 T HA 0.036 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 62.253 62.100 0.255 0.000 0.944 274 T CB 0.701 69.703 68.868 0.222 0.000 1.147 274 T HN 0.568 nan 8.240 nan 0.000 0.534 275 Y N 0.158 120.477 120.300 0.032 0.000 2.314 275 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 275 Y C 1.978 177.892 175.900 0.023 0.000 1.129 275 Y CA 1.404 59.506 58.100 0.003 0.000 1.201 275 Y CB -0.280 38.131 38.460 -0.081 0.000 0.999 275 Y HN 0.664 nan 8.280 nan 0.000 0.541 276 D N 0.024 120.472 120.400 0.080 0.000 2.264 276 D HA -0.154 4.486 4.640 0.000 0.000 0.208 276 D C 1.350 177.637 176.300 -0.022 0.000 0.966 276 D CA 1.448 55.439 54.000 -0.016 0.000 0.864 276 D CB -0.053 40.788 40.800 0.067 0.000 0.933 276 D HN 0.403 nan 8.370 nan 0.000 0.499 277 D N -0.560 119.879 120.400 0.065 0.000 2.348 277 D HA 0.029 4.669 4.640 0.000 0.000 0.211 277 D C 0.866 177.227 176.300 0.101 0.000 0.998 277 D CA 0.201 54.284 54.000 0.138 0.000 0.873 277 D CB 0.367 41.354 40.800 0.312 0.000 0.925 277 D HN 0.296 nan 8.370 nan 0.000 0.524 278 L N 1.578 122.802 121.223 0.001 0.000 2.888 278 L HA 0.159 4.499 4.340 0.000 0.000 0.237 278 L C 0.746 177.529 176.870 -0.144 0.000 1.288 278 L CA -0.199 54.614 54.840 -0.045 0.000 1.110 278 L CB -0.204 41.844 42.059 -0.018 0.000 1.441 278 L HN -0.141 nan 8.230 nan 0.000 0.474 279 E N 1.007 121.130 120.200 -0.127 0.000 2.384 279 E HA 0.205 4.555 4.350 0.000 0.000 0.266 279 E C 0.904 177.423 176.600 -0.134 0.000 1.012 279 E CA 0.630 56.943 56.400 -0.145 0.000 0.901 279 E CB 0.548 30.189 29.700 -0.099 0.000 0.967 279 E HN 0.409 nan 8.360 nan 0.000 0.435 280 G N 2.832 111.536 108.800 -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 44.987 45.100 -0.172 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 -0.050 174.684 174.900 -0.276 0.000 0.756 281 G CA -0.331 44.625 45.100 -0.240 0.000 0.682 281 G HN 0.376 nan 8.290 nan 0.000 0.405 282 N N 1.222 119.666 118.700 -0.427 0.000 2.483 282 N HA 0.107 4.847 4.740 0.000 0.000 0.264 282 N C 0.324 175.639 175.510 -0.326 0.000 1.197 282 N CA 0.164 52.979 53.050 -0.391 0.000 0.927 282 N CB 1.649 39.779 38.487 -0.594 0.000 1.065 282 N HN 0.203 nan 8.380 nan 0.000 0.461 283 I N 3.499 124.002 120.570 -0.111 0.000 2.505 283 I HA 0.053 4.223 4.170 0.000 0.000 0.287 283 I C -1.888 174.343 176.117 0.189 0.000 1.104 283 I CA -1.491 59.782 61.300 -0.046 0.000 1.387 283 I CB 0.251 38.132 38.000 -0.198 0.000 1.404 283 I HN 0.146 nan 8.210 nan 0.000 0.528 284 P HA 0.037 nan 4.420 nan 0.000 0.267 284 P C -0.303 177.251 177.300 0.424 0.000 1.209 284 P CA -0.046 63.334 63.100 0.466 0.000 0.763 284 P CB 0.656 32.609 31.700 0.422 0.000 0.816 285 A N 4.495 127.523 122.820 0.347 0.000 2.406 285 A HA 0.234 4.554 4.320 0.000 0.000 0.243 285 A C 0.300 177.988 177.584 0.174 0.000 1.082 285 A CA -0.234 51.980 52.037 0.295 0.000 0.786 285 A CB -0.268 18.885 19.000 0.254 0.000 1.029 285 A HN 0.504 nan 8.150 nan 0.000 0.495 286 L N -0.003 121.289 121.223 0.115 0.000 2.475 286 L HA 0.302 4.642 4.340 0.000 0.000 0.253 286 L C 0.102 176.969 176.870 -0.005 0.000 1.198 286 L CA -0.565 54.255 54.840 -0.032 0.000 0.814 286 L CB 0.366 42.391 42.059 -0.057 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 -0.049 0.000 2.309 287 L HA 0.292 4.632 4.340 0.000 0.000 0.282 287 L C -0.247 176.598 176.870 -0.040 0.000 1.036 287 L CA -0.186 54.618 54.840 -0.060 0.000 0.806 287 L CB 1.193 43.183 42.059 -0.115 0.000 1.220 287 L HN 0.370 nan 8.230 nan 0.000 0.429 288 D N 3.429 123.813 120.400 -0.027 0.000 2.357 288 D HA -0.026 4.614 4.640 0.000 0.000 0.265 288 D C 0.872 177.193 176.300 0.036 0.000 1.334 288 D CA 0.357 54.356 54.000 -0.002 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 3.990 123.925 119.914 0.036 0.000 2.407 289 V HA -0.128 3.992 4.120 0.000 0.000 0.245 289 V C 1.409 177.560 176.094 0.094 0.000 1.041 289 V CA 1.408 63.756 62.300 0.080 0.000 1.040 289 V CB -0.034 31.820 31.823 0.053 0.000 0.671 289 V HN 0.469 nan 8.190 nan 0.000 0.455 290 D N -0.058 120.374 120.400 0.054 0.000 2.378 290 D HA -0.001 4.639 4.640 0.000 0.000 0.222 290 D C 1.715 178.038 176.300 0.038 0.000 0.980 290 D CA 1.231 55.255 54.000 0.039 0.000 0.907 290 D CB 0.429 41.242 40.800 0.023 0.000 0.899 290 D HN 0.592 nan 8.370 nan 0.000 0.527 291 A N -0.603 122.252 122.820 0.058 0.000 2.108 291 A HA -0.034 4.286 4.320 0.000 0.000 0.206 291 A C 1.836 179.470 177.584 0.084 0.000 1.212 291 A CA -0.113 51.956 52.037 0.053 0.000 0.843 291 A CB -0.262 18.765 19.000 0.044 0.000 0.902 291 A HN 0.177 nan 8.150 nan 0.000 0.477 292 Y N 1.060 121.352 120.300 -0.013 0.000 2.163 292 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 292 Y C 2.302 178.196 175.900 -0.010 0.000 1.136 292 Y CA 2.335 60.428 58.100 -0.013 0.000 1.147 292 Y CB -0.264 38.188 38.460 -0.015 0.000 0.987 292 Y HN 0.382 nan 8.280 nan 0.000 0.509 293 Q N -0.539 119.187 119.800 -0.125 0.000 2.245 293 Q HA 0.005 4.345 4.340 0.000 0.000 0.201 293 Q C 2.396 178.317 176.000 -0.131 0.000 0.955 293 Q CA 0.768 56.449 55.803 -0.204 0.000 0.870 293 Q CB -0.126 28.573 28.738 -0.064 0.000 0.945 293 Q HN 0.571 nan 8.270 nan 0.000 0.461 294 A N 0.556 123.335 122.820 -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 1.619 53.627 52.037 -0.047 0.000 0.616 294 A CB -0.672 18.317 19.000 -0.018 0.000 0.823 294 A HN 0.259 nan 8.150 nan 0.000 0.442 295 S N -0.960 114.701 115.700 -0.064 0.000 2.356 295 S HA -0.059 4.411 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 0.943 59.107 58.200 -0.059 0.000 1.005 295 S CB -0.652 62.524 63.200 -0.041 0.000 0.867 295 S HN 0.413 nan 8.310 nan 0.000 0.449 376 K N 0.709 121.132 120.400 0.038 0.000 2.527 376 K HA 0.314 4.634 4.320 0.000 0.000 0.260 376 K C -2.222 174.427 176.600 0.082 0.000 0.937 376 K CA -1.795 54.537 56.287 0.075 0.000 0.826 376 K CB 2.033 34.615 32.500 0.137 0.000 1.359 376 K HN 0.182 nan 8.250 nan 0.000 0.434 377 P HA -0.220 nan 4.420 nan 0.000 0.213 377 P C 1.130 178.463 177.300 0.056 0.000 1.170 377 P CA 1.573 64.722 63.100 0.082 0.000 0.898 377 P CB -0.005 31.762 31.700 0.112 0.000 0.787 378 V N -1.938 118.017 119.914 0.068 0.000 0.811 378 V HA -0.446 3.674 4.120 0.000 0.000 0.097 378 V C 1.868 177.928 176.094 -0.056 0.000 1.319 378 V CA 2.622 64.895 62.300 -0.044 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 0.600 121.147 120.570 -0.038 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 1.924 63.199 61.300 -0.042 0.000 1.365 379 I CB -0.596 37.386 38.000 -0.031 0.000 1.051 379 I HN 0.502 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 0.092 4.412 4.320 0.000 0.000 0.283 380 K C -2.103 174.484 176.600 -0.020 0.000 1.068 380 K CA -1.143 55.134 56.287 -0.016 0.000 1.039 380 K CB -0.025 32.472 32.500 -0.005 0.000 0.924 380 K HN 0.124 nan 8.250 nan 0.000 0.468 381 P HA 0.071 nan 4.420 nan 0.000 0.278 381 P C -0.770 176.515 177.300 -0.025 0.000 1.266 381 P CA -0.766 62.329 63.100 -0.008 0.000 0.807 381 P CB 0.719 32.429 31.700 0.016 0.000 1.094 382 L N 1.284 122.487 121.223 -0.033 0.000 2.315 382 L HA 0.182 4.522 4.340 0.000 0.000 0.283 382 L C 1.091 177.819 176.870 -0.236 0.000 1.089 382 L CA 0.849 55.618 54.840 -0.119 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 -0.215 0.000 2.815 383 T HA 0.138 4.488 4.350 0.000 0.000 0.244 383 T C 0.464 174.948 174.700 -0.359 0.000 1.040 383 T CA 0.456 62.425 62.100 -0.219 0.000 1.176 383 T CB 0.054 68.862 68.868 -0.100 0.000 0.880 383 T HN 0.605 nan 8.240 nan 0.000 0.414 384 E N 1.052 121.104 120.200 -0.246 0.000 2.504 384 E HA 0.430 4.780 4.350 0.000 0.000 0.253 384 E C -0.421 176.052 176.600 -0.211 0.000 1.151 384 E CA -0.696 55.581 56.400 -0.204 0.000 0.972 384 E CB 0.824 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 -1.170 119.166 120.400 -0.105 0.000 3.650 385 D HA 0.073 4.713 4.640 0.000 0.000 0.341 385 D C -0.798 175.502 176.300 -0.000 0.000 1.479 385 D CA -0.530 53.443 54.000 -0.045 0.000 0.963 385 D CB 0.111 40.910 40.800 -0.002 0.000 1.449 385 D HN 0.209 nan 8.370 nan 0.000 0.601 386 S N -0.240 115.478 115.700 0.030 0.000 2.549 386 S HA 0.216 4.686 4.470 0.000 0.000 0.279 386 S C 0.433 175.058 174.600 0.042 0.000 1.321 386 S CA 0.139 58.360 58.200 0.035 0.000 1.054 386 S CB 0.454 63.682 63.200 0.046 0.000 0.899 386 S HN 0.530 nan 8.310 nan 0.000 0.497 387 K N 0.901 121.321 120.400 0.034 0.000 3.610 387 K HA -0.189 4.131 4.320 0.000 0.000 0.283 387 K C -0.650 175.967 176.600 0.028 0.000 1.210 387 K CA 1.087 57.396 56.287 0.037 0.000 1.026 387 K CB -1.117 31.415 32.500 0.055 0.000 1.295 387 K HN 0.796 nan 8.250 nan 0.000 0.468 388 K N 0.020 120.432 120.400 0.019 0.000 6.568 388 K HA -0.181 4.139 4.320 0.000 0.000 0.743 388 K C -1.042 175.565 176.600 0.013 0.000 1.943 388 K CA 0.995 57.286 56.287 0.006 0.000 1.677 388 K CB -0.528 31.973 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 -0.550 175.793 176.300 0.070 0.000 1.303 389 R CA -0.668 55.456 56.100 0.040 0.000 0.989 389 R CB 1.604 31.935 30.300 0.051 0.000 1.208 389 R HN 0.576 nan 8.270 nan 0.000 0.461 390 S N 1.895 117.625 115.700 0.050 0.000 2.537 390 S HA 0.027 4.497 4.470 0.000 0.000 0.286 390 S C 0.724 175.465 174.600 0.236 0.000 1.299 390 S CA -0.422 57.817 58.200 0.065 0.000 1.067 390 S CB 0.368 63.590 63.200 0.036 0.000 0.864 390 S HN 0.442 nan 8.310 nan 0.000 0.494 391 Y N 1.479 121.827 120.300 0.081 0.000 2.632 391 Y HA 0.075 4.625 4.550 0.000 0.000 0.301 391 Y C 1.130 177.120 175.900 0.151 0.000 1.172 391 Y CA -0.352 57.838 58.100 0.150 0.000 1.328 391 Y CB -1.436 37.116 38.460 0.153 0.000 1.016 391 Y HN 0.761 nan 8.280 nan 0.000 0.529 392 N N 0.310 119.138 118.700 0.214 0.000 2.699 392 N HA -0.190 4.550 4.740 0.000 0.000 0.257 392 N C -0.908 174.668 175.510 0.109 0.000 1.077 392 N CA 0.349 53.456 53.050 0.095 0.000 0.702 392 N CB -1.383 37.092 38.487 -0.020 0.000 0.886 392 N HN 0.274 nan 8.380 nan 0.000 0.549 393 L N 1.497 122.792 121.223 0.120 0.000 2.416 393 L HA 0.202 4.542 4.340 0.000 0.000 0.272 393 L C 2.497 179.418 176.870 0.085 0.000 1.161 393 L CA -0.456 54.455 54.840 0.118 0.000 0.845 393 L CB 0.428 42.547 42.059 0.099 0.000 1.119 393 L HN 0.340 nan 8.230 nan 0.000 0.464 394 I N -0.613 120.016 120.570 0.098 0.000 2.335 394 I HA -0.132 4.038 4.170 0.000 0.000 0.251 394 I C 0.705 176.859 176.117 0.062 0.000 1.129 394 I CA 0.770 62.120 61.300 0.083 0.000 1.402 394 I CB -0.261 37.803 38.000 0.108 0.000 1.069 394 I HN 0.696 nan 8.210 nan 0.000 0.424 395 S N -0.354 115.380 115.700 0.058 0.000 2.661 395 S HA 0.335 4.805 4.470 0.000 0.000 0.268 395 S C -0.010 174.610 174.600 0.032 0.000 1.162 395 S CA -0.820 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 0.661 119.374 118.700 0.022 0.000 2.467 396 N HA 0.074 4.814 4.740 0.000 0.000 0.184 396 N C -0.052 175.462 175.510 0.008 0.000 1.106 396 N CA 0.671 53.729 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 0.514 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 0.466 176.758 176.300 -0.013 0.000 0.999 397 D CA 0.307 54.306 54.000 -0.001 0.000 0.938 397 D CB 0.292 41.093 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 -0.006 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 0.231 58.411 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 -1.374 113.067 114.554 -0.188 0.000 3.040 399 T HA 0.278 4.628 4.350 0.000 0.000 0.252 399 T C 0.451 175.079 174.700 -0.119 0.000 1.064 399 T CA 0.053 62.027 62.100 -0.209 0.000 1.110 399 T CB -0.286 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 3.156 123.164 119.950 0.096 0.000 2.403 400 F HA 0.467 4.994 4.527 0.000 0.000 0.320 400 F C 1.553 177.414 175.800 0.102 0.000 1.176 400 F CA -0.932 57.123 58.000 0.092 0.000 1.206 400 F CB 0.806 39.840 39.000 0.056 0.000 1.235 400 F HN 0.080 nan 8.300 nan 0.000 0.565 401 T N -2.102 112.659 114.554 0.344 0.000 2.889 401 T HA 0.246 4.596 4.350 0.000 0.000 0.278 401 T C 0.066 174.875 174.700 0.183 0.000 0.995 401 T CA -0.891 61.359 62.100 0.250 0.000 0.966 401 T CB 1.225 70.273 68.868 0.299 0.000 1.237 401 T HN 0.604 nan 8.240 nan 0.000 0.591 402 Q N -0.598 119.267 119.800 0.107 0.000 2.228 402 Q HA 0.164 4.504 4.340 0.000 0.000 0.211 402 Q C -1.025 174.962 176.000 -0.023 0.000 0.890 402 Q CA -0.017 55.811 55.803 0.042 0.000 0.953 402 Q CB -0.133 28.575 28.738 -0.051 0.000 1.053 402 Q HN 0.588 nan 8.270 nan 0.000 0.471 403 Y N 0.777 121.096 120.300 0.032 0.000 2.700 403 Y HA 0.244 4.794 4.550 0.000 0.000 0.333 403 Y C 0.047 175.913 175.900 -0.056 0.000 1.036 403 Y CA -0.889 57.188 58.100 -0.040 0.000 1.287 403 Y CB 0.459 38.823 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 -0.109 176.220 176.300 0.048 0.000 1.072 404 R CA -0.142 55.986 56.100 0.047 0.000 0.980 404 R CB 0.870 31.158 30.300 -0.020 0.000 0.986 404 R HN 0.409 nan 8.270 nan 0.000 0.448 405 S N 1.982 117.681 115.700 -0.002 0.000 2.549 405 S HA 0.232 4.702 4.470 0.000 0.000 0.297 405 S C 0.199 174.888 174.600 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 63.733 63.200 0.004 0.000 1.046 405 S HN 0.768 nan 8.310 nan 0.000 0.506 406 W N 3.904 125.244 121.300 0.068 0.000 2.481 406 W HA 0.043 4.703 4.660 0.000 0.000 0.293 406 W C 1.505 178.123 176.519 0.166 0.000 1.201 406 W CA 0.740 58.143 57.345 0.097 0.000 1.328 406 W CB -0.409 29.108 29.460 0.096 0.000 1.112 406 W HN 0.950 nan 8.180 nan 0.000 0.546 407 Y N 0.783 121.260 120.300 0.294 0.000 2.224 407 Y HA -0.174 4.376 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 2.035 60.229 58.100 0.156 0.000 1.182 407 Y CB -0.511 38.115 38.460 0.277 0.000 0.983 407 Y HN -0.098 nan 8.280 nan 0.000 0.524 408 L N -1.194 120.098 121.223 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 0.822 55.680 54.840 0.031 0.000 0.793 408 L CB -0.649 41.383 42.059 -0.046 0.000 0.927 408 L HN 0.213 nan 8.230 nan 0.000 0.446 409 A N -1.326 121.406 122.820 -0.146 0.000 2.169 409 A HA -0.138 4.182 4.320 0.000 0.000 0.212 409 A C 1.879 179.288 177.584 -0.292 0.000 1.153 409 A CA 0.471 52.383 52.037 -0.208 0.000 0.756 409 A CB -0.311 18.565 19.000 -0.207 0.000 0.813 409 A HN 0.390 nan 8.150 nan 0.000 0.471 410 Y N 2.201 122.182 120.300 -0.533 0.000 2.256 410 Y HA -0.102 4.448 4.550 0.000 0.000 0.267 410 Y C 1.826 177.472 175.900 -0.422 0.000 1.069 410 Y CA 2.035 59.780 58.100 -0.591 0.000 1.070 410 Y CB -0.240 37.721 38.460 -0.832 0.000 1.020 410 Y HN 0.458 nan 8.280 nan 0.000 0.476 411 N N -1.599 116.907 118.700 -0.322 0.000 2.322 411 N HA -0.032 4.708 4.740 0.000 0.000 0.194 411 N C 0.223 175.414 175.510 -0.532 0.000 1.126 411 N CA 0.674 53.450 53.050 -0.457 0.000 0.845 411 N CB -0.670 37.592 38.487 -0.376 0.000 0.976 411 N HN 0.490 nan 8.380 nan 0.000 0.475 412 Y N -0.706 119.449 120.300 -0.240 0.000 2.430 412 Y HA 0.447 4.997 4.550 0.000 0.000 0.254 412 Y C 1.801 177.588 175.900 -0.187 0.000 1.088 412 Y CA -0.364 57.620 58.100 -0.194 0.000 1.267 412 Y CB 0.614 38.959 38.460 -0.192 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 -0.088 0.000 2.531 413 G HA2 0.016 3.976 3.960 0.000 0.000 0.253 413 G HA3 0.016 3.976 3.960 0.000 0.000 0.253 413 G C -0.990 173.838 174.900 -0.121 0.000 1.439 413 G CA -0.310 44.723 45.100 -0.110 0.000 1.056 413 G HN -0.048 nan 8.290 nan 0.000 0.555 414 D N 0.112 120.445 120.400 -0.111 0.000 2.347 414 D HA 0.313 4.953 4.640 0.000 0.000 0.235 414 D C -1.595 174.631 176.300 -0.124 0.000 1.149 414 D CA -1.519 52.422 54.000 -0.099 0.000 0.850 414 D CB 1.706 42.466 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 0.633 177.865 177.300 -0.115 0.000 1.211 415 P CA 0.712 63.708 63.100 -0.173 0.000 0.760 415 P CB 0.364 31.950 31.700 -0.190 0.000 0.961 416 Q N -1.998 117.755 119.800 -0.079 0.000 2.378 416 Q HA 0.101 4.441 4.340 0.000 0.000 0.229 416 Q C 0.707 176.691 176.000 -0.027 0.000 0.882 416 Q CA 1.153 56.926 55.803 -0.049 0.000 0.936 416 Q CB 0.569 29.283 28.738 -0.041 0.000 1.092 416 Q HN 0.278 nan 8.270 nan 0.000 0.535 417 T N -3.612 110.926 114.554 -0.026 0.000 3.328 417 T HA 0.284 4.634 4.350 0.000 0.000 0.305 417 T C 0.569 175.278 174.700 0.014 0.000 0.939 417 T CA 0.014 62.114 62.100 -0.000 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 1.376 110.166 108.800 -0.016 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 0.640 175.556 174.900 0.027 0.000 1.458 418 G CA -0.567 44.519 45.100 -0.024 0.000 1.062 418 G HN 0.148 nan 8.290 nan 0.000 0.566 419 I N -0.538 119.994 120.570 -0.063 0.000 2.617 419 I HA 0.105 4.275 4.170 0.000 0.000 0.256 419 I C 2.501 178.462 176.117 -0.260 0.000 1.167 419 I CA 0.512 61.725 61.300 -0.144 0.000 1.469 419 I CB -0.068 37.786 38.000 -0.243 0.000 1.098 419 I HN 0.416 nan 8.210 nan 0.000 0.436 420 R N -0.680 119.658 120.500 -0.271 0.000 2.369 420 R HA -0.072 4.268 4.340 0.000 0.000 0.200 420 R C 2.032 178.231 176.300 -0.169 0.000 1.046 420 R CA 0.827 56.716 56.100 -0.351 0.000 1.057 420 R CB -0.129 29.811 30.300 -0.602 0.000 0.888 420 R HN 0.305 nan 8.270 nan 0.000 0.474 421 S N -0.366 115.314 115.700 -0.033 0.000 2.456 421 S HA -0.001 4.469 4.470 0.000 0.000 0.224 421 S C 1.030 175.753 174.600 0.205 0.000 1.035 421 S CA 0.385 58.639 58.200 0.090 0.000 0.940 421 S CB 0.100 63.394 63.200 0.157 0.000 0.799 421 S HN 0.682 nan 8.310 nan 0.000 0.508 422 W N 2.068 123.372 121.300 0.006 0.000 2.714 422 W HA 0.360 5.020 4.660 0.000 0.000 0.353 422 W C 0.152 176.698 176.519 0.044 0.000 0.999 422 W CA 0.312 57.663 57.345 0.010 0.000 1.629 422 W CB -1.326 28.127 29.460 -0.011 0.000 1.106 422 W HN 0.230 nan 8.180 nan 0.000 0.545 423 T N -0.078 114.344 114.554 -0.220 0.000 2.844 423 T HA 0.792 5.142 4.350 0.000 0.000 0.274 423 T C -0.850 173.926 174.700 0.126 0.000 0.991 423 T CA -0.615 61.425 62.100 -0.100 0.000 0.983 423 T CB 2.563 71.386 68.868 -0.075 0.000 1.310 423 T HN 0.122 nan 8.240 nan 0.000 0.596 424 L N 0.257 121.618 121.223 0.230 0.000 2.611 424 L HA 0.447 4.787 4.340 0.000 0.000 0.260 424 L C -1.720 175.220 176.870 0.116 0.000 0.924 424 L CA -1.107 53.864 54.840 0.217 0.000 0.901 424 L CB 2.117 44.252 42.059 0.127 0.000 1.369 424 L HN 0.716 nan 8.230 nan 0.000 0.415 425 L N 4.892 126.041 121.223 -0.123 0.000 2.401 425 L HA 0.360 4.700 4.340 0.000 0.000 0.283 425 L C -0.399 176.387 176.870 -0.140 0.000 1.151 425 L CA 0.387 55.050 54.840 -0.295 0.000 0.942 425 L CB -0.066 41.536 42.059 -0.762 0.000 1.283 425 L HN 0.608 nan 8.230 nan 0.000 0.442 426 C N 1.158 120.430 119.300 -0.046 0.000 2.354 426 C HA 0.557 5.017 4.460 0.000 0.000 0.381 426 C C 0.801 175.805 174.990 0.024 0.000 1.240 426 C CA -0.636 58.377 59.018 -0.009 0.000 2.089 426 C CB 1.482 29.234 27.740 0.021 0.000 2.234 426 C HN 0.721 nan 8.230 nan 0.000 0.544 427 T N 3.067 117.640 114.554 0.031 0.000 2.901 427 T HA 0.120 4.470 4.350 0.000 0.000 0.301 427 T C -1.493 173.246 174.700 0.065 0.000 1.012 427 T CA -0.177 61.957 62.100 0.056 0.000 1.135 427 T CB 0.707 69.588 68.868 0.021 0.000 0.936 427 T HN 0.563 nan 8.240 nan 0.000 0.539 428 P HA -0.136 nan 4.420 nan 0.000 0.214 428 P C -0.110 177.169 177.300 -0.035 0.000 1.172 428 P CA 1.142 64.239 63.100 -0.004 0.000 0.925 428 P CB -0.087 31.589 31.700 -0.039 0.000 0.793 429 D N -3.097 117.287 120.400 -0.027 0.000 5.070 429 D HA -0.113 4.527 4.640 0.000 0.000 0.239 429 D C 0.807 177.081 176.300 -0.043 0.000 1.194 429 D CA 0.426 54.407 54.000 -0.031 0.000 1.284 429 D CB -0.192 40.591 40.800 -0.028 0.000 0.729 429 D HN -0.004 nan 8.370 nan 0.000 0.365 430 V N 1.182 121.077 119.914 -0.031 0.000 2.453 430 V HA -0.180 3.940 4.120 0.000 0.000 0.247 430 V C 2.377 178.460 176.094 -0.019 0.000 1.048 430 V CA 1.986 64.269 62.300 -0.029 0.000 1.049 430 V CB -0.918 30.904 31.823 -0.002 0.000 0.672 430 V HN 0.771 nan 8.190 nan 0.000 0.457 431 T N -3.673 110.878 114.554 -0.005 0.000 2.996 431 T HA -0.232 4.118 4.350 0.000 0.000 0.271 431 T C 1.409 176.104 174.700 -0.009 0.000 1.126 431 T CA 1.058 63.161 62.100 0.006 0.000 1.103 431 T CB -1.141 67.739 68.868 0.020 0.000 0.870 431 T HN 0.827 nan 8.240 nan 0.000 0.528 432 C N -0.472 118.811 119.300 -0.028 0.000 5.421 432 C HA 0.054 4.514 4.460 0.000 0.000 0.284 432 C C 1.224 176.200 174.990 -0.023 0.000 1.996 432 C CA 0.507 59.502 59.018 -0.037 0.000 1.808 432 C CB -1.873 25.846 27.740 -0.035 0.000 2.619 432 C HN 1.480 nan 8.230 nan 0.000 0.505 433 G N -1.199 107.594 108.800 -0.011 0.000 2.386 433 G HA2 0.434 4.394 3.960 0.000 0.000 0.302 433 G HA3 0.434 4.394 3.960 0.000 0.000 0.302 433 G C -0.499 174.405 174.900 0.006 0.000 1.629 433 G CA 0.322 45.420 45.100 -0.004 0.000 0.917 433 G HN 0.471 nan 8.290 nan 0.000 0.676 434 S N 1.452 117.156 115.700 0.006 0.000 3.697 434 S HA 0.205 4.675 4.470 0.000 0.000 0.207 434 S C 0.381 174.991 174.600 0.017 0.000 1.459 434 S CA -0.335 57.874 58.200 0.014 0.000 1.122 434 S CB -0.062 63.143 63.200 0.008 0.000 1.311 434 S HN 0.441 nan 8.310 nan 0.000 0.487 435 E N 2.653 122.863 120.200 0.017 0.000 2.299 435 E HA 0.078 4.428 4.350 0.000 0.000 0.272 435 E C -0.016 176.585 176.600 0.002 0.000 1.043 435 E CA -0.174 56.232 56.400 0.009 0.000 0.895 435 E CB 0.480 30.184 29.700 0.007 0.000 1.011 435 E HN 0.498 nan 8.360 nan 0.000 0.432 436 Q N 0.799 120.577 119.800 -0.037 0.000 2.256 436 Q HA 0.381 4.721 4.340 0.000 0.000 0.254 436 Q C 0.293 176.175 176.000 -0.196 0.000 0.916 436 Q CA -0.796 54.961 55.803 -0.076 0.000 0.932 436 Q CB 0.965 29.654 28.738 -0.082 0.000 1.207 436 Q HN 0.332 nan 8.270 nan 0.000 0.426 437 V N -0.196 119.662 119.914 -0.093 0.000 3.385 437 V HA 0.457 4.577 4.120 0.000 0.000 0.301 437 V C -0.728 175.262 176.094 -0.172 0.000 1.082 437 V CA -0.651 61.593 62.300 -0.094 0.000 1.085 437 V CB 0.221 32.059 31.823 0.024 0.000 1.152 437 V HN 0.695 nan 8.190 nan 0.000 0.465 438 Y N -0.616 119.739 120.300 0.092 0.000 2.485 438 Y HA 0.677 5.227 4.550 0.000 0.000 0.345 438 Y C -0.507 175.402 175.900 0.016 0.000 0.998 438 Y CA -0.702 57.470 58.100 0.120 0.000 1.059 438 Y CB 1.842 40.358 38.460 0.092 0.000 1.234 438 Y HN 0.776 nan 8.280 nan 0.000 0.461 439 W N 1.184 122.590 121.300 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 -0.043 0.000 1.085 439 W CA -0.425 56.941 57.345 0.035 0.000 1.187 439 W CB 2.158 31.583 29.460 -0.057 0.000 1.417 439 W HN 0.478 nan 8.180 nan 0.000 0.557 440 S N 0.932 116.723 115.700 0.152 0.000 2.552 440 S HA 0.772 5.242 4.470 0.000 0.000 0.272 440 S C -1.636 172.917 174.600 -0.079 0.000 1.150 440 S CA -1.045 57.143 58.200 -0.019 0.000 0.849 440 S CB 1.043 64.194 63.200 -0.080 0.000 1.113 440 S HN 0.453 nan 8.310 nan 0.000 0.458 441 L N 1.698 122.835 121.223 -0.144 0.000 2.490 441 L HA 0.356 4.696 4.340 0.000 0.000 0.261 441 L C -2.416 174.330 176.870 -0.207 0.000 1.232 441 L CA -1.533 53.203 54.840 -0.173 0.000 0.892 441 L CB 2.011 44.009 42.059 -0.101 0.000 1.085 441 L HN 0.449 nan 8.230 nan 0.000 0.491 442 P HA -0.137 nan 4.420 nan 0.000 0.214 442 P C 0.368 177.561 177.300 -0.178 0.000 1.163 442 P CA 1.321 64.254 63.100 -0.279 0.000 0.883 442 P CB 0.257 31.668 31.700 -0.482 0.000 0.788 443 D N -2.437 117.853 120.400 -0.183 0.000 2.332 443 D HA 0.085 4.725 4.640 0.000 0.000 0.244 443 D C 1.362 177.601 176.300 -0.102 0.000 1.136 443 D CA 0.466 54.392 54.000 -0.124 0.000 0.884 443 D CB -0.188 40.540 40.800 -0.120 0.000 0.906 443 D HN 0.168 nan 8.370 nan 0.000 0.520 444 M N -1.146 118.394 119.600 -0.100 0.000 1.778 444 M HA 0.138 4.618 4.480 0.000 0.000 0.187 444 M C -0.972 175.292 176.300 -0.060 0.000 1.383 444 M CA -0.021 55.230 55.300 -0.082 0.000 0.883 444 M CB 0.763 33.309 32.600 -0.090 0.000 1.599 444 M HN -0.180 nan 8.290 nan 0.000 0.592 445 M N 2.676 122.237 119.600 -0.065 0.000 2.216 445 M HA 0.335 4.815 4.480 0.000 0.000 0.356 445 M C -0.290 175.992 176.300 -0.031 0.000 1.205 445 M CA 0.102 55.377 55.300 -0.041 0.000 1.122 445 M CB 0.734 33.301 32.600 -0.055 0.000 1.571 445 M HN 0.290 nan 8.290 nan 0.000 0.464 446 Q N 1.242 121.042 119.800 0.001 0.000 2.474 446 Q HA 0.038 4.378 4.340 0.000 0.000 0.256 446 Q C -0.546 175.462 176.000 0.014 0.000 1.048 446 Q CA -0.014 55.797 55.803 0.013 0.000 0.922 446 Q CB 0.606 29.363 28.738 0.032 0.000 1.288 446 Q HN 0.454 nan 8.270 nan 0.000 0.484 447 D N 3.155 123.575 120.400 0.034 0.000 2.412 447 D HA 0.061 4.701 4.640 0.000 0.000 0.257 447 D C -2.190 174.183 176.300 0.123 0.000 1.217 447 D CA -0.780 53.265 54.000 0.076 0.000 0.897 447 D CB 0.367 41.228 40.800 0.101 0.000 1.132 447 D HN 0.135 nan 8.370 nan 0.000 0.493 448 P HA -0.015 nan 4.420 nan 0.000 0.267 448 P C 0.840 178.324 177.300 0.307 0.000 1.328 448 P CA -0.093 63.152 63.100 0.241 0.000 0.990 448 P CB 0.619 32.463 31.700 0.240 0.000 1.168 449 V N 2.421 122.428 119.914 0.154 0.000 0.657 449 V HA -0.417 3.703 4.120 0.000 0.000 0.092 449 V C 2.002 178.122 176.094 0.044 0.000 1.242 449 V CA 2.818 65.168 62.300 0.084 0.000 3.205 449 V CB -2.454 29.405 31.823 0.061 0.000 0.430 449 V HN 0.622 nan 8.190 nan 0.000 0.421 450 T N -2.300 112.235 114.554 -0.032 0.000 3.086 450 T HA 0.365 4.715 4.350 0.000 0.000 0.250 450 T C 0.147 174.768 174.700 -0.132 0.000 1.074 450 T CA 0.132 62.164 62.100 -0.112 0.000 0.988 450 T CB -0.263 68.494 68.868 -0.185 0.000 0.988 450 T HN 0.318 nan 8.240 nan 0.000 0.530 451 F N 3.324 123.277 119.950 0.004 0.000 2.506 451 F HA 0.378 4.905 4.527 0.000 0.000 0.351 451 F C 1.242 177.049 175.800 0.011 0.000 1.136 451 F CA -0.762 57.241 58.000 0.006 0.000 1.298 451 F CB 0.712 39.717 39.000 0.008 0.000 1.145 451 F HN 0.115 nan 8.300 nan 0.000 0.593 452 R N 0.224 120.857 120.500 0.221 0.000 2.854 452 R HA 0.659 4.999 4.340 0.000 0.000 0.271 452 R C -1.018 175.360 176.300 0.129 0.000 0.996 452 R CA -1.055 55.123 56.100 0.130 0.000 0.961 452 R CB 1.354 31.700 30.300 0.076 0.000 1.182 452 R HN 0.602 nan 8.270 nan 0.000 0.479 453 S N 0.583 116.338 115.700 0.092 0.000 2.548 453 S HA 0.363 4.833 4.470 0.000 0.000 0.277 453 S C -0.064 174.590 174.600 0.089 0.000 1.315 453 S CA -0.237 58.016 58.200 0.088 0.000 1.050 453 S CB 1.373 64.608 63.200 0.058 0.000 0.918 453 S HN 0.756 nan 8.310 nan 0.000 0.497 454 T N 1.004 115.631 114.554 0.122 0.000 2.700 454 T HA 0.464 4.814 4.350 0.000 0.000 0.307 454 T C -1.790 173.014 174.700 0.174 0.000 1.580 454 T CA -0.858 61.305 62.100 0.104 0.000 0.992 454 T CB 1.002 69.907 68.868 0.062 0.000 1.577 454 T HN 0.579 nan 8.240 nan 0.000 0.496 455 R N 2.512 123.076 120.500 0.107 0.000 2.651 455 R HA 0.491 4.831 4.340 0.000 0.000 0.282 455 R C -1.015 175.265 176.300 -0.033 0.000 1.565 455 R CA -0.538 55.652 56.100 0.149 0.000 1.661 455 R CB 0.718 31.087 30.300 0.115 0.000 1.189 455 R HN 0.597 nan 8.270 nan 0.000 0.621 456 Q N 0.913 120.511 119.800 -0.337 0.000 2.320 456 Q HA 0.262 4.602 4.340 0.000 0.000 0.272 456 Q C -0.011 175.359 176.000 -1.050 0.000 1.023 456 Q CA -0.560 54.963 55.803 -0.467 0.000 0.855 456 Q CB 1.556 30.136 28.738 -0.264 0.000 1.367 456 Q HN 0.400 nan 8.270 nan 0.000 0.406 457 I N -0.271 119.904 120.570 -0.659 0.000 3.620 457 I HA 0.243 4.413 4.170 0.000 0.000 0.305 457 I C 0.230 176.148 176.117 -0.332 0.000 1.243 457 I CA 0.603 61.575 61.300 -0.547 0.000 1.196 457 I CB -0.084 37.834 38.000 -0.136 0.000 1.004 457 I HN 0.382 nan 8.210 nan 0.000 0.487 458 S N 0.476 115.971 115.700 -0.343 0.000 2.846 458 S HA 0.258 4.728 4.470 0.000 0.000 0.249 458 S C 0.669 175.188 174.600 -0.135 0.000 1.028 458 S CA -0.410 57.695 58.200 -0.158 0.000 1.043 458 S CB -0.406 62.739 63.200 -0.091 0.000 0.990 458 S HN 0.698 nan 8.310 nan 0.000 0.564 459 N N 0.509 119.078 118.700 -0.218 0.000 2.381 459 N HA 0.136 4.876 4.740 0.000 0.000 0.248 459 N C -1.379 174.127 175.510 -0.007 0.000 1.430 459 N CA -0.005 52.998 53.050 -0.079 0.000 0.993 459 N CB 0.280 38.736 38.487 -0.052 0.000 1.352 459 N HN 0.039 nan 8.380 nan 0.000 0.520 460 F N 2.068 121.998 119.950 -0.035 0.000 2.471 460 F HA 0.332 4.859 4.527 0.000 0.000 0.353 460 F C -1.649 174.034 175.800 -0.196 0.000 1.113 460 F CA -1.822 56.129 58.000 -0.083 0.000 1.262 460 F CB 0.134 39.081 39.000 -0.088 0.000 1.146 460 F HN 0.017 nan 8.300 nan 0.000 0.578 461 P HA 0.032 nan 4.420 nan 0.000 0.264 461 P C -0.684 176.221 177.300 -0.657 0.000 1.236 461 P CA 0.028 62.826 63.100 -0.504 0.000 0.811 461 P CB 0.094 31.663 31.700 -0.218 0.000 0.840 462 V N 5.011 124.272 119.914 -1.090 0.000 2.529 462 V HA -0.041 4.079 4.120 0.000 0.000 0.292 462 V C 1.890 177.768 176.094 -0.361 0.000 1.028 462 V CA 0.352 62.325 62.300 -0.544 0.000 1.074 462 V CB 0.868 32.449 31.823 -0.404 0.000 0.958 462 V HN 0.451 nan 8.190 nan 0.000 0.481 463 V N 2.136 121.967 119.914 -0.139 0.000 2.825 463 V HA 0.580 4.700 4.120 0.000 0.000 0.246 463 V C 0.844 176.916 176.094 -0.037 0.000 1.068 463 V CA 1.074 63.322 62.300 -0.087 0.000 1.088 463 V CB -0.026 31.741 31.823 -0.093 0.000 0.733 463 V HN 0.987 nan 8.190 nan 0.000 0.468 464 G N -0.404 108.397 108.800 0.002 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 -0.982 174.054 174.900 0.226 0.000 1.424 464 G CA -0.091 45.028 45.100 0.032 0.000 1.033 464 G HN 0.770 nan 8.290 nan 0.000 0.577 465 A N 1.517 124.533 122.820 0.327 0.000 2.310 465 A HA 0.865 5.185 4.320 0.000 0.000 0.299 465 A C 0.066 177.833 177.584 0.305 0.000 1.147 465 A CA -0.478 51.754 52.037 0.324 0.000 0.818 465 A CB 1.383 20.499 19.000 0.193 0.000 1.096 465 A HN 0.737 nan 8.150 nan 0.000 0.495 466 E N 1.606 121.993 120.200 0.312 0.000 2.369 466 E HA 0.506 4.856 4.350 0.000 0.000 0.270 466 E C -1.732 174.965 176.600 0.160 0.000 0.909 466 E CA -0.812 55.731 56.400 0.239 0.000 0.775 466 E CB 1.629 31.517 29.700 0.313 0.000 1.270 466 E HN 0.550 nan 8.360 nan 0.000 0.445 467 L N 3.727 125.023 121.223 0.121 0.000 2.305 467 L HA 0.245 4.585 4.340 0.000 0.000 0.281 467 L C -0.537 176.413 176.870 0.134 0.000 1.085 467 L CA -0.320 54.581 54.840 0.100 0.000 0.813 467 L CB 0.837 42.947 42.059 0.085 0.000 1.157 467 L HN 0.571 nan 8.230 nan 0.000 0.436 468 L N 8.273 129.568 121.223 0.119 0.000 2.640 468 L HA 0.126 4.466 4.340 0.000 0.000 0.280 468 L C -1.734 175.224 176.870 0.147 0.000 1.229 468 L CA -0.331 54.590 54.840 0.135 0.000 0.919 468 L CB 0.007 42.133 42.059 0.111 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 -1.158 176.189 177.300 0.077 0.000 1.601 469 P CA 0.357 63.518 63.100 0.102 0.000 0.856 469 P CB -0.219 31.555 31.700 0.124 0.000 1.820 470 V N 0.253 120.255 119.914 0.146 0.000 2.448 470 V HA 0.311 4.431 4.120 0.000 0.000 0.295 470 V C 0.330 176.598 176.094 0.290 0.000 1.025 470 V CA -0.624 61.762 62.300 0.143 0.000 0.859 470 V CB 1.421 33.309 31.823 0.107 0.000 0.988 470 V HN 0.305 nan 8.190 nan 0.000 0.431 471 H N 1.575 120.653 119.070 0.014 0.000 2.858 471 H HA 0.658 5.214 4.556 0.000 0.000 0.318 471 H C -0.265 175.048 175.328 -0.025 0.000 1.419 471 H CA -0.823 55.221 56.048 -0.008 0.000 1.373 471 H CB 2.263 32.014 29.762 -0.017 0.000 1.915 471 H HN 0.652 nan 8.280 nan 0.000 0.704 472 S N 1.396 117.125 115.700 0.048 0.000 2.530 472 S HA 0.257 4.727 4.470 0.000 0.000 0.322 472 S C -0.504 174.045 174.600 -0.085 0.000 1.085 472 S CA -1.010 57.173 58.200 -0.028 0.000 1.096 472 S CB 1.681 64.847 63.200 -0.058 0.000 0.988 472 S HN 0.347 nan 8.310 nan 0.000 0.466 473 K N 2.907 123.215 120.400 -0.153 0.000 2.299 473 K HA 0.325 4.645 4.320 0.000 0.000 0.268 473 K C -0.513 175.753 176.600 -0.557 0.000 1.075 473 K CA -0.241 55.830 56.287 -0.359 0.000 0.936 473 K CB 0.950 33.180 32.500 -0.450 0.000 1.228 473 K HN 0.745 nan 8.250 nan 0.000 0.454 474 S N 4.486 119.959 115.700 -0.377 0.000 2.516 474 S HA 0.241 4.711 4.470 0.000 0.000 0.282 474 S C 0.219 174.608 174.600 -0.352 0.000 1.286 474 S CA -0.034 58.010 58.200 -0.260 0.000 1.066 474 S CB 0.075 63.203 63.200 -0.119 0.000 0.884 474 S HN 0.343 nan 8.310 nan 0.000 0.491 475 F N 0.663 120.639 119.950 0.043 0.000 2.747 475 F HA 0.632 5.159 4.527 0.000 0.000 0.376 475 F C -0.469 175.430 175.800 0.165 0.000 1.256 475 F CA -1.045 56.997 58.000 0.069 0.000 1.121 475 F CB 0.834 39.854 39.000 0.034 0.000 1.654 475 F HN 0.449 nan 8.300 nan 0.000 0.491 476 Y N 1.805 122.245 120.300 0.234 0.000 2.252 476 Y HA 0.197 4.747 4.550 0.000 0.000 0.321 476 Y C -1.379 174.553 175.900 0.053 0.000 1.208 476 Y CA -1.393 56.765 58.100 0.097 0.000 1.258 476 Y CB 0.479 38.978 38.460 0.065 0.000 1.235 476 Y HN 0.443 nan 8.280 nan 0.000 0.408 477 N N 3.191 121.785 118.700 -0.177 0.000 2.706 477 N HA 0.157 4.897 4.740 0.000 0.000 0.240 477 N C -0.205 175.160 175.510 -0.242 0.000 1.039 477 N CA -0.432 52.532 53.050 -0.145 0.000 0.888 477 N CB 1.389 39.819 38.487 -0.094 0.000 1.128 477 N HN 0.741 nan 8.380 nan 0.000 0.512 478 D N 1.148 121.417 120.400 -0.219 0.000 2.350 478 D HA -0.096 4.544 4.640 0.000 0.000 0.216 478 D C 1.202 177.452 176.300 -0.083 0.000 0.968 478 D CA 0.974 54.865 54.000 -0.183 0.000 0.894 478 D CB 0.482 41.249 40.800 -0.054 0.000 0.909 478 D HN 0.394 nan 8.370 nan 0.000 0.520 479 Q N 0.272 120.050 119.800 -0.037 0.000 2.297 479 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 479 Q C 0.884 176.922 176.000 0.063 0.000 0.962 479 Q CA 0.527 56.358 55.803 0.046 0.000 0.879 479 Q CB -0.488 28.281 28.738 0.051 0.000 0.947 479 Q HN 0.320 nan 8.270 nan 0.000 0.462 480 A N 0.673 123.483 122.820 -0.016 0.000 2.632 480 A HA 0.088 4.408 4.320 0.000 0.000 0.229 480 A C 1.441 179.039 177.584 0.024 0.000 1.047 480 A CA 0.725 52.748 52.037 -0.023 0.000 0.754 480 A CB 0.169 19.121 19.000 -0.081 0.000 0.969 480 A HN 0.210 nan 8.150 nan 0.000 0.509 481 V N -0.128 119.798 119.914 0.020 0.000 0.404 481 V HA -0.380 3.740 4.120 0.000 0.000 0.091 481 V C 1.465 177.616 176.094 0.095 0.000 2.708 481 V CA 2.890 65.215 62.300 0.042 0.000 3.794 481 V CB -2.356 29.491 31.823 0.040 0.000 1.058 481 V HN 1.191 nan 8.190 nan 0.000 1.110 482 Y N 0.120 120.414 120.300 -0.010 0.000 2.448 482 Y HA 0.139 4.689 4.550 0.000 0.000 0.289 482 Y C 2.424 178.334 175.900 0.017 0.000 1.114 482 Y CA 2.016 60.121 58.100 0.008 0.000 1.235 482 Y CB 0.361 38.821 38.460 0.001 0.000 1.045 482 Y HN 0.288 nan 8.280 nan 0.000 0.554 483 S N -0.519 115.223 115.700 0.069 0.000 2.446 483 S HA -0.135 4.335 4.470 0.000 0.000 0.225 483 S C 1.981 176.562 174.600 -0.030 0.000 1.016 483 S CA 0.864 59.068 58.200 0.006 0.000 0.943 483 S CB -0.232 62.983 63.200 0.025 0.000 0.786 483 S HN 0.670 nan 8.310 nan 0.000 0.508 484 Q N 0.201 119.987 119.800 -0.024 0.000 2.084 484 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 484 Q C 1.978 177.951 176.000 -0.046 0.000 0.978 484 Q CA 1.351 57.134 55.803 -0.033 0.000 0.844 484 Q CB -0.231 28.497 28.738 -0.017 0.000 0.898 484 Q HN 0.493 nan 8.270 nan 0.000 0.426 485 L N 0.418 121.612 121.223 -0.049 0.000 2.456 485 L HA -0.018 4.322 4.340 0.000 0.000 0.224 485 L C 1.534 178.453 176.870 0.081 0.000 1.148 485 L CA 1.233 56.063 54.840 -0.015 0.000 0.825 485 L CB 0.075 42.092 42.059 -0.071 0.000 0.937 485 L HN 0.290 nan 8.230 nan 0.000 0.450 486 I N -2.192 118.387 120.570 0.017 0.000 3.616 486 I HA 0.022 4.192 4.170 0.000 0.000 0.296 486 I C 2.283 178.461 176.117 0.103 0.000 1.226 486 I CA 0.029 61.405 61.300 0.128 0.000 1.394 486 I CB -0.111 37.876 38.000 -0.021 0.000 1.171 486 I HN 0.077 nan 8.210 nan 0.000 0.442 487 R N 1.448 121.940 120.500 -0.015 0.000 2.189 487 R HA -0.127 4.213 4.340 0.000 0.000 0.223 487 R C 1.898 178.094 176.300 -0.174 0.000 1.092 487 R CA 1.191 57.255 56.100 -0.059 0.000 0.989 487 R CB 0.046 30.314 30.300 -0.054 0.000 0.876 487 R HN 0.428 nan 8.270 nan 0.000 0.457 488 Q N -1.107 118.501 119.800 -0.321 0.000 2.436 488 Q HA -0.106 4.234 4.340 0.000 0.000 0.209 488 Q C 0.749 176.284 176.000 -0.774 0.000 0.965 488 Q CA 0.949 56.317 55.803 -0.724 0.000 0.910 488 Q CB 0.242 28.523 28.738 -0.762 0.000 0.980 488 Q HN 0.400 nan 8.270 nan 0.000 0.491 489 F N -1.956 117.925 119.950 -0.116 0.000 2.680 489 F HA 0.092 4.619 4.527 0.000 0.000 0.290 489 F C 2.229 177.996 175.800 -0.055 0.000 1.114 489 F CA 0.219 58.187 58.000 -0.053 0.000 1.333 489 F CB 0.278 39.259 39.000 -0.032 0.000 1.091 489 F HN -0.114 nan 8.300 nan 0.000 0.606 490 T N -0.041 114.562 114.554 0.081 0.000 2.737 490 T HA -0.094 4.256 4.350 0.000 0.000 0.265 490 T C 1.137 175.833 174.700 -0.008 0.000 1.038 490 T CA 1.288 63.409 62.100 0.035 0.000 1.144 490 T CB -0.376 68.500 68.868 0.013 0.000 0.866 490 T HN 0.235 nan 8.240 nan 0.000 0.434 491 S N 0.780 116.442 115.700 -0.065 0.000 2.601 491 S HA 0.375 4.845 4.470 0.000 0.000 0.271 491 S C 1.013 175.563 174.600 -0.085 0.000 1.305 491 S CA -0.719 57.428 58.200 -0.087 0.000 1.022 491 S CB 0.797 63.917 63.200 -0.134 0.000 0.940 491 S HN 0.275 nan 8.310 nan 0.000 0.525 492 L N 0.915 122.106 121.223 -0.054 0.000 2.446 492 L HA 0.174 4.514 4.340 0.000 0.000 0.219 492 L C 0.356 177.223 176.870 -0.005 0.000 1.116 492 L CA 0.426 55.255 54.840 -0.017 0.000 0.844 492 L CB -0.285 41.770 42.059 -0.007 0.000 0.970 492 L HN 0.711 nan 8.230 nan 0.000 0.457 493 T N -1.900 112.626 114.554 -0.046 0.000 2.928 493 T HA 0.297 4.647 4.350 0.000 0.000 0.296 493 T C -0.828 173.840 174.700 -0.054 0.000 1.000 493 T CA -0.585 61.513 62.100 -0.004 0.000 0.989 493 T CB 1.298 70.138 68.868 -0.047 0.000 1.005 493 T HN -0.062 nan 8.240 nan 0.000 0.442 494 H N 2.227 121.204 119.070 -0.156 0.000 3.224 494 H HA 0.245 4.801 4.556 0.000 0.000 0.265 494 H C 1.287 176.490 175.328 -0.208 0.000 1.461 494 H CA -0.492 55.454 56.048 -0.170 0.000 1.509 494 H CB -0.383 29.288 29.762 -0.152 0.000 1.686 494 H HN 0.307 nan 8.280 nan 0.000 0.514 495 V N 1.981 121.754 119.914 -0.235 0.000 2.273 495 V HA -0.187 3.933 4.120 0.000 0.000 0.242 495 V C 1.759 177.676 176.094 -0.297 0.000 1.035 495 V CA 1.498 63.587 62.300 -0.352 0.000 1.013 495 V CB -0.568 30.885 31.823 -0.617 0.000 0.652 495 V HN 0.612 nan 8.190 nan 0.000 0.452 496 F N 0.655 120.559 119.950 -0.076 0.000 2.113 496 F HA -0.083 4.444 4.527 0.000 0.000 0.297 496 F C 1.657 177.402 175.800 -0.091 0.000 1.103 496 F CA 1.500 59.454 58.000 -0.076 0.000 1.248 496 F CB -0.302 38.658 39.000 -0.067 0.000 0.999 496 F HN 0.208 nan 8.300 nan 0.000 0.475 497 N N 0.668 119.432 118.700 0.106 0.000 3.245 497 N HA 0.086 4.826 4.740 0.000 0.000 0.296 497 N C 0.783 176.260 175.510 -0.055 0.000 1.254 497 N CA -0.046 53.034 53.050 0.051 0.000 1.190 497 N CB -0.052 38.498 38.487 0.104 0.000 1.460 497 N HN 0.054 nan 8.380 nan 0.000 0.538 498 R N 0.298 120.627 120.500 -0.286 0.000 2.236 498 R HA 0.091 4.431 4.340 0.000 0.000 0.208 498 R C -0.258 175.724 176.300 -0.529 0.000 1.036 498 R CA 0.772 56.566 56.100 -0.510 0.000 1.001 498 R CB 0.181 29.999 30.300 -0.804 0.000 0.896 498 R HN 0.379 nan 8.270 nan 0.000 0.464 499 F N 0.958 120.934 119.950 0.044 0.000 2.449 499 F HA 0.308 4.835 4.527 0.000 0.000 0.344 499 F C -1.682 174.146 175.800 0.046 0.000 1.180 499 F CA -2.098 55.925 58.000 0.038 0.000 1.209 499 F CB 1.635 40.657 39.000 0.037 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 0.516 177.889 177.300 0.122 0.000 1.212 500 P CA 0.748 63.915 63.100 0.112 0.000 0.774 500 P CB 0.551 32.281 31.700 0.050 0.000 0.999 501 E N -0.166 120.125 120.200 0.152 0.000 2.110 501 E HA 0.036 4.386 4.350 0.000 0.000 0.193 501 E C 0.988 177.688 176.600 0.167 0.000 0.950 501 E CA 0.223 56.707 56.400 0.140 0.000 0.840 501 E CB -0.652 29.124 29.700 0.127 0.000 0.809 501 E HN 0.076 nan 8.360 nan 0.000 0.465 502 N N 1.730 120.538 118.700 0.180 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 0.139 0.000 1.218 502 N CA 0.328 53.481 53.050 0.171 0.000 0.904 502 N CB 0.661 39.200 38.487 0.086 0.000 1.065 502 N HN 0.066 nan 8.380 nan 0.000 0.462 503 Q N 3.174 123.053 119.800 0.131 0.000 2.373 503 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 503 Q C 0.382 176.448 176.000 0.111 0.000 0.942 503 Q CA 0.391 56.307 55.803 0.188 0.000 0.953 503 Q CB 0.333 29.256 28.738 0.308 0.000 1.022 503 Q HN 0.651 nan 8.270 nan 0.000 0.502 504 I N -1.955 118.555 120.570 -0.101 0.000 4.578 504 I HA -0.058 4.112 4.170 0.000 0.000 0.312 504 I C 1.193 177.203 176.117 -0.178 0.000 1.224 504 I CA 0.349 61.468 61.300 -0.301 0.000 1.318 504 I CB 0.452 37.976 38.000 -0.793 0.000 1.388 504 I HN -0.034 nan 8.210 nan 0.000 0.461 505 L N 1.095 122.272 121.223 -0.076 0.000 2.653 505 L HA 0.423 4.763 4.340 0.000 0.000 0.232 505 L C 1.195 178.208 176.870 0.238 0.000 1.169 505 L CA -0.286 54.593 54.840 0.067 0.000 0.951 505 L CB -0.519 41.524 42.059 -0.028 0.000 1.181 505 L HN 0.180 nan 8.230 nan 0.000 0.460 506 A N 0.471 123.386 122.820 0.159 0.000 2.372 506 A HA 0.330 4.650 4.320 0.000 0.000 0.271 506 A C 0.469 178.129 177.584 0.126 0.000 1.470 506 A CA -0.291 51.845 52.037 0.165 0.000 0.827 506 A CB 0.210 19.289 19.000 0.132 0.000 1.405 506 A HN 0.307 nan 8.150 nan 0.000 0.536 507 R N -0.025 120.531 120.500 0.093 0.000 2.254 507 R HA 0.374 4.714 4.340 0.000 0.000 0.318 507 R C -2.672 173.644 176.300 0.027 0.000 1.031 507 R CA -1.657 54.478 56.100 0.058 0.000 0.905 507 R CB 0.366 30.697 30.300 0.051 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 -2.457 174.817 177.300 -0.043 0.000 1.199 508 P CA -0.789 62.300 63.100 -0.018 0.000 0.763 508 P CB 0.310 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 -0.280 176.985 177.300 -0.060 0.000 1.185 509 P CA 0.399 63.474 63.100 -0.041 0.000 0.763 509 P CB 0.254 31.930 31.700 -0.040 0.000 0.776 510 A N 7.030 129.815 122.820 -0.060 0.000 2.505 510 A HA 0.224 4.544 4.320 0.000 0.000 0.271 510 A C -1.693 175.843 177.584 -0.081 0.000 1.112 510 A CA -0.825 51.167 52.037 -0.075 0.000 0.781 510 A CB -0.940 18.019 19.000 -0.067 0.000 1.059 510 A HN 0.388 nan 8.150 nan 0.000 0.508 511 P HA 0.179 nan 4.420 nan 0.000 0.274 511 P C 0.270 177.503 177.300 -0.111 0.000 1.231 511 P CA -0.043 62.996 63.100 -0.102 0.000 0.790 511 P CB 0.623 32.265 31.700 -0.097 0.000 0.951 512 T N -1.433 113.038 114.554 -0.139 0.000 2.899 512 T HA 0.363 4.713 4.350 0.000 0.000 0.295 512 T C 0.509 175.137 174.700 -0.120 0.000 1.033 512 T CA -0.482 61.511 62.100 -0.178 0.000 1.084 512 T CB -0.403 68.320 68.868 -0.241 0.000 0.979 512 T HN 0.302 nan 8.240 nan 0.000 0.532 513 I N 0.699 121.197 120.570 -0.120 0.000 7.863 513 I HA -0.164 4.006 4.170 0.000 0.000 0.126 513 I C 0.809 176.952 176.117 0.043 0.000 1.842 513 I CA 0.910 62.220 61.300 0.017 0.000 2.048 513 I CB -2.028 36.010 38.000 0.063 0.000 3.719 513 I HN 1.086 nan 8.210 nan 0.000 0.172 514 T N 1.786 116.398 114.554 0.098 0.000 2.780 514 T HA 0.630 4.980 4.350 0.000 0.000 0.294 514 T C 0.302 175.131 174.700 0.216 0.000 0.949 514 T CA -0.688 61.479 62.100 0.111 0.000 1.074 514 T CB 1.206 70.116 68.868 0.070 0.000 0.910 514 T HN 0.480 nan 8.240 nan 0.000 0.501 515 T N 3.503 118.124 114.554 0.110 0.000 2.767 515 T HA 0.569 4.919 4.350 0.000 0.000 0.288 515 T C -0.276 174.487 174.700 0.104 0.000 0.963 515 T CA -0.565 61.581 62.100 0.077 0.000 1.019 515 T CB 0.967 69.840 68.868 0.008 0.000 0.923 515 T HN 0.626 nan 8.240 nan 0.000 0.468 516 V N 3.037 123.027 119.914 0.128 0.000 2.709 516 V HA 0.483 4.603 4.120 0.000 0.000 0.308 516 V C 0.303 176.427 176.094 0.049 0.000 1.062 516 V CA -1.222 61.152 62.300 0.122 0.000 0.901 516 V CB 2.274 34.222 31.823 0.209 0.000 1.003 516 V HN 1.064 nan 8.190 nan 0.000 0.425 517 S N 2.525 118.248 115.700 0.039 0.000 2.568 517 S HA 0.436 4.906 4.470 0.000 0.000 0.282 517 S C -0.312 174.273 174.600 -0.025 0.000 1.338 517 S CA -0.297 57.920 58.200 0.029 0.000 1.045 517 S CB 1.015 64.266 63.200 0.084 0.000 0.873 517 S HN 0.891 nan 8.310 nan 0.000 0.516 518 E N 1.344 121.546 120.200 0.004 0.000 2.317 518 E HA 0.160 4.510 4.350 0.000 0.000 0.270 518 E C -1.338 175.263 176.600 0.001 0.000 0.899 518 E CA -0.617 55.774 56.400 -0.015 0.000 0.814 518 E CB 0.646 30.337 29.700 -0.015 0.000 1.296 518 E HN 0.710 nan 8.360 nan 0.000 0.404 519 N N 3.368 122.076 118.700 0.013 0.000 2.406 519 N HA 0.037 4.777 4.740 0.000 0.000 0.274 519 N C -0.653 174.893 175.510 0.059 0.000 1.249 519 N CA 0.152 53.233 53.050 0.052 0.000 0.951 519 N CB 1.428 39.960 38.487 0.076 0.000 1.241 519 N HN 0.199 nan 8.380 nan 0.000 0.485 520 V N 5.230 125.115 119.914 -0.049 0.000 2.347 520 V HA 0.296 4.416 4.120 0.000 0.000 0.280 520 V C -2.057 173.991 176.094 -0.076 0.000 1.021 520 V CA -2.171 60.056 62.300 -0.122 0.000 0.847 520 V CB 1.475 33.120 31.823 -0.298 0.000 0.990 520 V HN 0.459 nan 8.190 nan 0.000 0.444 521 P HA 0.165 nan 4.420 nan 0.000 0.264 521 P C -0.098 177.170 177.300 -0.052 0.000 1.236 521 P CA 0.233 63.274 63.100 -0.099 0.000 0.811 521 P CB 0.693 32.170 31.700 -0.371 0.000 0.840 522 A N 4.663 127.488 122.820 0.009 0.000 2.327 522 A HA 0.490 4.810 4.320 0.000 0.000 0.255 522 A C 0.245 177.829 177.584 -0.000 0.000 1.099 522 A CA -0.364 51.674 52.037 0.001 0.000 0.801 522 A CB 0.205 19.227 19.000 0.036 0.000 1.062 522 A HN 0.609 nan 8.150 nan 0.000 0.496 523 L N 1.133 122.343 121.223 -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 -0.078 0.000 1.504 523 L CA -0.291 54.524 54.840 -0.042 0.000 0.852 523 L CB 0.952 42.992 42.059 -0.032 0.000 1.051 523 L HN 0.862 nan 8.230 nan 0.000 0.518 524 T N -0.671 113.803 114.554 -0.134 0.000 2.667 524 T HA 0.096 4.446 4.350 0.000 0.000 0.305 524 T C -0.415 174.131 174.700 -0.257 0.000 1.022 524 T CA 0.408 62.371 62.100 -0.229 0.000 0.995 524 T CB 0.883 69.513 68.868 -0.397 0.000 1.026 524 T HN 0.493 nan 8.240 nan 0.000 0.527 525 D N 0.596 120.824 120.400 -0.286 0.000 2.375 525 D HA 0.237 4.877 4.640 0.000 0.000 0.259 525 D C -0.824 175.364 176.300 -0.187 0.000 1.235 525 D CA -0.478 53.410 54.000 -0.186 0.000 0.924 525 D CB 0.108 40.852 40.800 -0.093 0.000 1.143 525 D HN 0.447 nan 8.370 nan 0.000 0.529 526 H N 1.243 120.267 119.070 -0.077 0.000 2.629 526 H HA 0.446 5.002 4.556 0.000 0.000 0.357 526 H C 1.030 176.337 175.328 -0.036 0.000 1.121 526 H CA -0.122 55.886 56.048 -0.066 0.000 1.406 526 H CB 1.342 31.034 29.762 -0.117 0.000 1.456 526 H HN 0.446 nan 8.280 nan 0.000 0.579 527 G N 0.706 109.582 108.800 0.128 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 -0.184 174.752 174.900 0.060 0.000 1.213 527 G CA -0.558 44.586 45.100 0.074 0.000 0.926 527 G HN 0.656 nan 8.290 nan 0.000 0.523 528 T N -1.204 113.378 114.554 0.048 0.000 2.908 528 T HA 0.353 4.703 4.350 0.000 0.000 0.301 528 T C -0.025 174.704 174.700 0.048 0.000 1.019 528 T CA 0.063 62.190 62.100 0.045 0.000 1.152 528 T CB 0.244 69.138 68.868 0.044 0.000 0.966 528 T HN 0.312 nan 8.240 nan 0.000 0.540 529 L N 4.342 125.592 121.223 0.044 0.000 2.438 529 L HA 0.440 4.780 4.340 0.000 0.000 0.270 529 L C -2.491 174.417 176.870 0.063 0.000 0.972 529 L CA -2.632 52.234 54.840 0.043 0.000 0.831 529 L CB 2.410 44.474 42.059 0.009 0.000 1.273 529 L HN 0.425 nan 8.230 nan 0.000 0.405 530 P HA 0.145 nan 4.420 nan 0.000 0.268 530 P C -0.830 176.529 177.300 0.098 0.000 1.208 530 P CA 0.166 63.345 63.100 0.132 0.000 0.777 530 P CB 0.601 32.381 31.700 0.134 0.000 0.875 531 L N 1.334 122.636 121.223 0.133 0.000 2.271 531 L HA 0.530 4.870 4.340 0.000 0.000 0.265 531 L C 1.159 178.076 176.870 0.078 0.000 1.013 531 L CA -1.200 53.685 54.840 0.076 0.000 0.820 531 L CB 1.214 43.307 42.059 0.056 0.000 1.352 531 L HN 0.282 nan 8.230 nan 0.000 0.443 532 R N 0.177 120.692 120.500 0.024 0.000 2.652 532 R HA 0.138 4.478 4.340 0.000 0.000 0.272 532 R C 0.507 176.833 176.300 0.042 0.000 1.162 532 R CA -0.537 55.576 56.100 0.022 0.000 1.199 532 R CB 0.335 30.627 30.300 -0.014 0.000 1.166 532 R HN 0.532 nan 8.270 nan 0.000 0.597 533 N N -0.328 118.395 118.700 0.038 0.000 2.463 533 N HA -0.037 4.703 4.740 0.000 0.000 0.181 533 N C -0.518 175.002 175.510 0.016 0.000 1.078 533 N CA 0.564 53.647 53.050 0.054 0.000 0.902 533 N CB 0.355 38.871 38.487 0.049 0.000 0.970 533 N HN 0.433 nan 8.380 nan 0.000 0.451 534 S N -0.201 115.489 115.700 -0.018 0.000 2.382 534 S HA 0.360 4.830 4.470 0.000 0.000 0.228 534 S C -0.376 174.184 174.600 -0.067 0.000 0.996 534 S CA -0.816 57.356 58.200 -0.046 0.000 1.094 534 S CB -0.078 63.103 63.200 -0.031 0.000 1.209 534 S HN 0.037 nan 8.310 nan 0.000 0.420 535 I N 2.948 123.458 120.570 -0.099 0.000 2.683 535 I HA 0.247 4.417 4.170 0.000 0.000 0.286 535 I C 1.476 177.536 176.117 -0.095 0.000 1.175 535 I CA 0.338 61.575 61.300 -0.105 0.000 1.429 535 I CB 0.245 38.162 38.000 -0.138 0.000 1.371 535 I HN 0.848 nan 8.210 nan 0.000 0.569 536 G N 3.852 112.601 108.800 -0.085 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 0.975 175.825 174.900 -0.083 0.000 1.205 536 G CA -0.022 45.031 45.100 -0.078 0.000 0.884 536 G HN 0.858 nan 8.290 nan 0.000 0.549 537 G N -1.290 107.463 108.800 -0.077 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 0.705 175.571 174.900 -0.057 0.000 1.166 537 G CA 1.220 46.274 45.100 -0.077 0.000 0.793 537 G HN 1.283 nan 8.290 nan 0.000 0.533 538 V N -0.761 119.122 119.914 -0.052 0.000 2.277 538 V HA 0.481 4.601 4.120 0.000 0.000 0.269 538 V C -0.405 175.652 176.094 -0.062 0.000 1.036 538 V CA -1.377 60.898 62.300 -0.042 0.000 0.821 538 V CB 0.846 32.651 31.823 -0.029 0.000 1.052 538 V HN 0.083 nan 8.190 nan 0.000 0.462 539 Q N 3.031 122.788 119.800 -0.070 0.000 2.500 539 Q HA 0.412 4.752 4.340 0.000 0.000 0.215 539 Q C -0.185 175.724 176.000 -0.152 0.000 1.062 539 Q CA -0.136 55.602 55.803 -0.108 0.000 0.996 539 Q CB 1.305 29.984 28.738 -0.099 0.000 1.239 539 Q HN 0.798 nan 8.270 nan 0.000 0.578 540 R N 0.692 121.065 120.500 -0.211 0.000 2.472 540 R HA 0.323 4.663 4.340 0.000 0.000 0.294 540 R C -1.451 174.639 176.300 -0.349 0.000 1.243 540 R CA -0.264 55.667 56.100 -0.282 0.000 1.023 540 R CB 0.668 30.801 30.300 -0.278 0.000 1.157 540 R HN 0.300 nan 8.270 nan 0.000 0.530 541 V N 4.195 123.814 119.914 -0.492 0.000 2.389 541 V HA 0.243 4.362 4.120 0.000 0.000 0.264 541 V C 0.282 176.106 176.094 -0.451 0.000 1.049 541 V CA 0.040 62.062 62.300 -0.463 0.000 0.932 541 V CB 1.204 32.667 31.823 -0.600 0.000 1.011 541 V HN 0.645 nan 8.190 nan 0.000 0.475 542 T N 6.275 120.665 114.554 -0.274 0.000 2.885 542 T HA 0.705 5.055 4.350 0.000 0.000 0.285 542 T C -0.198 174.327 174.700 -0.291 0.000 1.019 542 T CA -0.334 61.651 62.100 -0.192 0.000 1.010 542 T CB 1.707 70.557 68.868 -0.030 0.000 1.022 542 T HN 0.431 nan 8.240 nan 0.000 0.466 543 I N 2.659 123.059 120.570 -0.284 0.000 2.641 543 I HA 0.204 4.374 4.170 0.000 0.000 0.275 543 I C 0.262 176.279 176.117 -0.166 0.000 1.129 543 I CA -0.606 60.423 61.300 -0.453 0.000 1.094 543 I CB 1.142 38.793 38.000 -0.582 0.000 1.232 543 I HN 0.559 nan 8.210 nan 0.000 0.503 544 T N 2.387 116.916 114.554 -0.042 0.000 2.813 544 T HA 0.152 4.502 4.350 0.000 0.000 0.297 544 T C -0.107 174.675 174.700 0.137 0.000 1.036 544 T CA -0.034 62.122 62.100 0.092 0.000 1.044 544 T CB 1.714 70.681 68.868 0.165 0.000 0.993 544 T HN 0.459 nan 8.240 nan 0.000 0.535 545 D N -1.205 119.303 120.400 0.181 0.000 2.595 545 D HA 0.639 5.279 4.640 0.000 0.000 0.268 545 D C 1.243 177.667 176.300 0.207 0.000 1.181 545 D CA -0.242 53.861 54.000 0.171 0.000 1.085 545 D CB 0.665 41.590 40.800 0.208 0.000 1.186 545 D HN 0.417 nan 8.370 nan 0.000 0.621 546 A N -0.250 122.647 122.820 0.128 0.000 1.897 546 A HA -0.049 4.271 4.320 0.000 0.000 0.215 546 A C 1.845 179.535 177.584 0.176 0.000 1.181 546 A CA 1.108 53.237 52.037 0.154 0.000 0.620 546 A CB -0.306 18.740 19.000 0.076 0.000 0.821 546 A HN 0.446 nan 8.150 nan 0.000 0.443 547 R N -0.928 119.644 120.500 0.119 0.000 2.335 547 R HA 0.091 4.431 4.340 0.000 0.000 0.223 547 R C -0.499 175.873 176.300 0.120 0.000 0.940 547 R CA -0.196 55.974 56.100 0.117 0.000 1.086 547 R CB 0.143 30.500 30.300 0.095 0.000 1.073 547 R HN 0.268 nan 8.270 nan 0.000 0.504 548 R N 0.913 121.500 120.500 0.145 0.000 2.983 548 R HA -0.162 4.178 4.340 0.000 0.000 0.272 548 R C -0.809 175.548 176.300 0.094 0.000 0.926 548 R CA 0.855 57.026 56.100 0.117 0.000 0.667 548 R CB -1.748 28.597 30.300 0.076 0.000 1.540 548 R HN 0.615 nan 8.270 nan 0.000 0.467 549 R N -2.689 117.884 120.500 0.122 0.000 2.741 549 R HA 0.362 4.702 4.340 0.000 0.000 0.276 549 R C -0.696 175.687 176.300 0.139 0.000 1.028 549 R CA -0.620 55.553 56.100 0.122 0.000 0.865 549 R CB 0.380 30.775 30.300 0.158 0.000 1.268 549 R HN 0.146 nan 8.270 nan 0.000 0.475 550 T N -1.569 113.035 114.554 0.084 0.000 2.930 550 T HA 0.177 4.527 4.350 0.000 0.000 0.306 550 T C 0.188 174.837 174.700 -0.084 0.000 1.045 550 T CA -0.526 61.577 62.100 0.006 0.000 1.134 550 T CB 0.785 69.627 68.868 -0.044 0.000 0.961 550 T HN 0.614 nan 8.240 nan 0.000 0.545 551 C N 6.202 125.417 119.300 -0.142 0.000 2.248 551 C HA 0.483 4.943 4.460 0.000 0.000 0.320 551 C C -1.804 172.952 174.990 -0.391 0.000 1.065 551 C CA -2.039 56.794 59.018 -0.309 0.000 1.558 551 C CB -0.835 26.911 27.740 0.009 0.000 1.787 551 C HN 0.757 nan 8.230 nan 0.000 0.426 552 P HA -0.033 nan 4.420 nan 0.000 0.278 552 P C -0.467 176.320 177.300 -0.854 0.000 1.366 552 P CA 1.150 63.830 63.100 -0.700 0.000 0.750 552 P CB -0.522 30.683 31.700 -0.824 0.000 1.271 553 Y N -2.285 117.908 120.300 -0.178 0.000 2.698 553 Y HA 0.199 4.749 4.550 0.000 0.000 0.261 553 Y C 0.379 176.263 175.900 -0.026 0.000 1.104 553 Y CA -0.659 57.387 58.100 -0.090 0.000 1.145 553 Y CB 0.754 39.170 38.460 -0.073 0.000 1.191 553 Y HN -0.314 nan 8.280 nan 0.000 0.564 554 V N 1.213 121.168 119.914 0.069 0.000 2.364 554 V HA 0.011 4.131 4.120 0.000 0.000 0.272 554 V C 0.274 176.481 176.094 0.188 0.000 1.036 554 V CA -0.248 62.126 62.300 0.123 0.000 0.880 554 V CB 0.829 32.717 31.823 0.108 0.000 0.991 554 V HN 0.399 nan 8.190 nan 0.000 0.460 555 Y N 4.701 125.021 120.300 0.034 0.000 2.479 555 Y HA 0.401 4.951 4.550 0.000 0.000 0.283 555 Y C 0.871 176.872 175.900 0.170 0.000 1.109 555 Y CA 0.429 58.554 58.100 0.043 0.000 1.239 555 Y CB 0.571 38.946 38.460 -0.142 0.000 1.108 555 Y HN 0.510 nan 8.280 nan 0.000 0.548 556 K N 0.783 121.236 120.400 0.088 0.000 2.513 556 K HA 0.683 5.003 4.320 0.000 0.000 0.251 556 K C -1.826 174.848 176.600 0.123 0.000 0.939 556 K CA -0.358 55.938 56.287 0.016 0.000 0.793 556 K CB 1.777 34.362 32.500 0.142 0.000 1.241 556 K HN 0.011 nan 8.250 nan 0.000 0.431 557 A N 4.510 127.373 122.820 0.071 0.000 3.005 557 A HA 0.479 4.799 4.320 0.000 0.000 0.308 557 A C -1.647 176.123 177.584 0.309 0.000 1.173 557 A CA -0.608 51.591 52.037 0.269 0.000 0.796 557 A CB -0.401 18.760 19.000 0.268 0.000 1.325 557 A HN 0.575 nan 8.150 nan 0.000 0.467 558 L N -0.899 120.474 121.223 0.251 0.000 2.319 558 L HA 1.110 5.450 4.340 0.000 0.000 0.267 558 L C 0.067 177.033 176.870 0.161 0.000 1.011 558 L CA -0.693 54.269 54.840 0.202 0.000 0.818 558 L CB 1.877 44.007 42.059 0.118 0.000 1.316 558 L HN 0.538 nan 8.230 nan 0.000 0.432 559 G N 1.248 110.129 108.800 0.134 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 -1.407 173.535 174.900 0.070 0.000 1.391 559 G CA -0.677 44.456 45.100 0.055 0.000 0.990 559 G HN 0.668 nan 8.290 nan 0.000 0.501 560 I N 1.332 121.920 120.570 0.030 0.000 2.378 560 I HA 0.437 4.607 4.170 0.000 0.000 0.291 560 I C -0.544 175.523 176.117 -0.083 0.000 0.992 560 I CA -1.053 60.242 61.300 -0.008 0.000 1.154 560 I CB 2.154 40.183 38.000 0.050 0.000 1.315 560 I HN 0.050 nan 8.210 nan 0.000 0.448 561 V N 4.601 124.420 119.914 -0.159 0.000 2.487 561 V HA 0.336 4.456 4.120 0.000 0.000 0.298 561 V C -0.111 175.895 176.094 -0.148 0.000 1.028 561 V CA -0.447 61.779 62.300 -0.124 0.000 0.860 561 V CB 1.815 33.575 31.823 -0.106 0.000 0.991 561 V HN 0.751 nan 8.190 nan 0.000 0.427 562 S N 6.566 122.220 115.700 -0.078 0.000 2.328 562 S HA 0.366 4.836 4.470 0.000 0.000 0.204 562 S C -2.376 172.242 174.600 0.031 0.000 1.475 562 S CA -0.938 57.235 58.200 -0.044 0.000 1.148 562 S CB 0.780 63.964 63.200 -0.028 0.000 1.077 562 S HN 0.661 nan 8.310 nan 0.000 0.479 563 P HA 0.181 nan 4.420 nan 0.000 0.269 563 P C -0.444 177.089 177.300 0.389 0.000 1.209 563 P CA -0.203 63.028 63.100 0.219 0.000 0.776 563 P CB 0.605 32.382 31.700 0.129 0.000 0.876 564 R N 0.028 120.736 120.500 0.347 0.000 2.710 564 R HA 0.555 4.895 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 55.025 56.100 0.105 0.000 0.889 564 R CB 0.471 30.792 30.300 0.035 0.000 1.243 564 R HN 0.078 nan 8.270 nan 0.000 0.464 565 V N 3.358 123.045 119.914 -0.378 0.000 2.572 565 V HA 0.086 4.206 4.120 0.000 0.000 0.291 565 V C 1.060 176.971 176.094 -0.305 0.000 1.039 565 V CA -0.010 62.003 62.300 -0.479 0.000 1.055 565 V CB 0.779 32.314 31.823 -0.480 0.000 0.969 565 V HN 0.675 nan 8.190 nan 0.000 0.482 566 L N 3.114 124.108 121.223 -0.383 0.000 2.546 566 L HA 0.323 4.663 4.340 0.000 0.000 0.182 566 L C 0.649 177.391 176.870 -0.213 0.000 1.167 566 L CA 0.485 55.161 54.840 -0.273 0.000 0.845 566 L CB 0.180 42.071 42.059 -0.280 0.000 1.134 566 L HN 0.789 nan 8.230 nan 0.000 0.500 567 S N -0.934 114.601 115.700 -0.275 0.000 2.537 567 S HA 0.462 4.932 4.470 0.000 0.000 0.270 567 S C -0.541 174.073 174.600 0.022 0.000 1.142 567 S CA -0.863 57.307 58.200 -0.051 0.000 0.870 567 S CB 1.701 64.946 63.200 0.076 0.000 1.112 567 S HN 0.230 nan 8.310 nan 0.000 0.466 568 S N 1.953 117.662 115.700 0.015 0.000 2.624 568 S HA 0.618 5.088 4.470 0.000 0.000 0.263 568 S C 0.158 174.799 174.600 0.070 0.000 1.287 568 S CA -0.868 57.352 58.200 0.035 0.000 0.990 568 S CB 0.402 63.604 63.200 0.003 0.000 0.950 568 S HN 0.831 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 0.044 0.000 0.921 569 R CB 0.000 30.326 30.300 0.043 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535