REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3izo_1_E DATA FIRST_RESID 37 DATA SEQUENCE DPPFVPPRYL RPTGGRNSIR YSELAPLFDT TRVYLVDNKS TDVASLNYQN DATA SEQUENCE DHSNFLTTVI QNNDYSPGEA STQTINLDDR SHWGGDLKTI LHTNMPNVNE DATA SEQUENCE FMFTNKFKAR VMVSRLPTKD NQVELKYEWV EFTLPEGNYS ETMTIDLMNN DATA SEQUENCE AIVEHYLKVG RQNGVLESDI GVKFDTRNFR LGFDPVTGLV MPGVYTNEAF DATA SEQUENCE HPDIILLPGC GVDFTHSRLS NLLGIRKRQP FQEGFRITYD DLEGGNIPAL DATA SEQUENCE LDVDAYQASL XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXKK PVIKPLTEDS DATA SEQUENCE KKRSYNLISN DSTFTQYRSW YLAYNYGDPQ TGIRSWTLLC TPDVTCGSEQ DATA SEQUENCE VYWSLPDMMQ DPVTFRSTRQ ISNFPVVGAE LLPVHSKSFY NDQAVYSQLI DATA SEQUENCE RQFTSLTHVF NRFPENQILA RPPAPTITTV SENVPALTDH GTLPLRNSIG DATA SEQUENCE GVQRVTITDA RRRTCPYVYK ALGIVSPRVL SSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.340 176.300 0.066 0.000 2.045 37 D CA 0.000 54.038 54.000 0.062 0.000 0.868 37 D CB 0.000 40.833 40.800 0.056 0.000 0.688 38 P HA 0.340 nan 4.420 nan 0.000 0.276 38 P C -2.056 175.258 177.300 0.023 0.000 1.261 38 P CA -0.773 62.350 63.100 0.039 0.000 0.800 38 P CB 0.636 32.361 31.700 0.042 0.000 1.066 39 P HA -0.005 nan 4.420 nan 0.000 0.263 39 P C 0.575 177.410 177.300 -0.775 0.000 1.386 39 P CA -0.242 62.601 63.100 -0.429 0.000 0.797 39 P CB -0.720 30.789 31.700 -0.319 0.000 1.381 40 F N -2.662 117.291 119.950 0.005 0.000 1.744 40 F HA -0.381 4.146 4.527 0.000 0.000 0.110 40 F C 0.290 176.095 175.800 0.008 0.000 0.378 40 F CA 0.237 58.241 58.000 0.006 0.000 0.566 40 F CB -2.056 36.948 39.000 0.006 0.000 0.707 40 F HN -0.117 nan 8.300 nan 0.000 0.655 41 V N -1.198 118.974 119.914 0.430 0.000 3.556 41 V HA -0.092 4.028 4.120 0.000 0.000 0.463 41 V C -1.846 174.327 176.094 0.131 0.000 0.681 41 V CA -0.678 61.757 62.300 0.225 0.000 1.957 41 V CB -1.842 30.017 31.823 0.060 0.000 2.397 41 V HN 1.003 nan 8.190 nan 0.000 0.496 42 P HA 0.483 nan 4.420 nan 0.000 0.275 42 P C -2.264 175.084 177.300 0.081 0.000 1.227 42 P CA -0.971 62.184 63.100 0.091 0.000 0.781 42 P CB 0.277 32.027 31.700 0.085 0.000 0.906 43 P HA 0.206 nan 4.420 nan 0.000 0.271 43 P C -0.173 177.198 177.300 0.119 0.000 1.216 43 P CA -0.125 63.024 63.100 0.081 0.000 0.776 43 P CB 0.449 32.192 31.700 0.071 0.000 0.881 44 R N 2.142 122.703 120.500 0.102 0.000 2.460 44 R HA 0.568 4.908 4.340 0.000 0.000 0.303 44 R C -0.961 175.424 176.300 0.141 0.000 0.968 44 R CA -0.922 55.235 56.100 0.096 0.000 0.889 44 R CB 0.757 31.063 30.300 0.011 0.000 1.123 44 R HN 0.532 nan 8.270 nan 0.000 0.455 45 Y N 1.220 121.530 120.300 0.017 0.000 2.341 45 Y HA 0.455 5.005 4.550 0.000 0.000 0.338 45 Y C -0.624 175.291 175.900 0.025 0.000 0.965 45 Y CA -1.518 56.594 58.100 0.021 0.000 1.108 45 Y CB 1.063 39.535 38.460 0.021 0.000 1.180 45 Y HN 0.395 nan 8.280 nan 0.000 0.458 46 L N 4.527 125.764 121.223 0.023 0.000 2.499 46 L HA 0.195 4.535 4.340 0.000 0.000 0.281 46 L C 0.920 177.800 176.870 0.018 0.000 1.234 46 L CA -0.140 54.690 54.840 -0.018 0.000 0.839 46 L CB 0.345 42.431 42.059 0.046 0.000 1.104 46 L HN 0.786 nan 8.230 nan 0.000 0.500 47 R N 3.383 123.891 120.500 0.012 0.000 2.594 47 R HA 0.218 4.558 4.340 0.000 0.000 0.272 47 R C -2.160 174.253 176.300 0.188 0.000 1.074 47 R CA -1.327 54.833 56.100 0.100 0.000 1.105 47 R CB 0.517 30.884 30.300 0.111 0.000 1.008 47 R HN 0.366 nan 8.270 nan 0.000 0.472 48 P HA 0.022 nan 4.420 nan 0.000 0.267 48 P C -1.004 176.346 177.300 0.083 0.000 1.209 48 P CA 0.119 63.293 63.100 0.124 0.000 0.763 48 P CB 0.796 32.557 31.700 0.101 0.000 0.816 49 T N 1.953 116.523 114.554 0.027 0.000 3.629 49 T HA 0.522 4.872 4.350 0.000 0.000 0.317 49 T C 0.596 175.227 174.700 -0.115 0.000 1.690 49 T CA -0.226 61.812 62.100 -0.103 0.000 1.276 49 T CB -0.378 68.469 68.868 -0.036 0.000 1.205 49 T HN 0.756 nan 8.240 nan 0.000 0.824 50 G N 0.049 108.780 108.800 -0.115 0.000 2.299 50 G HA2 0.444 4.404 3.960 0.000 0.000 0.219 50 G HA3 0.444 4.404 3.960 0.000 0.000 0.219 50 G C 0.013 174.908 174.900 -0.008 0.000 2.786 50 G CA -0.176 44.889 45.100 -0.058 0.000 1.025 50 G HN 0.856 nan 8.290 nan 0.000 0.582 51 G N 0.837 109.643 108.800 0.011 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 0.975 175.901 174.900 0.043 0.000 0.832 51 G CA 0.657 45.780 45.100 0.038 0.000 1.234 51 G HN 0.557 nan 8.290 nan 0.000 0.466 52 R N 0.440 120.955 120.500 0.025 0.000 2.094 52 R HA 0.003 4.343 4.340 0.000 0.000 0.239 52 R C -0.068 176.202 176.300 -0.049 0.000 1.137 52 R CA 1.618 57.713 56.100 -0.008 0.000 0.943 52 R CB -0.173 30.132 30.300 0.009 0.000 0.850 52 R HN 0.311 nan 8.270 nan 0.000 0.433 53 N N -0.044 118.660 118.700 0.007 0.000 2.648 53 N HA 0.133 4.873 4.740 0.000 0.000 0.261 53 N C -1.687 173.803 175.510 -0.033 0.000 1.138 53 N CA -0.004 53.060 53.050 0.024 0.000 0.804 53 N CB 2.078 40.659 38.487 0.157 0.000 1.237 53 N HN -0.068 nan 8.380 nan 0.000 0.532 54 S N 1.818 117.570 115.700 0.087 0.000 2.582 54 S HA 0.304 4.774 4.470 0.000 0.000 0.296 54 S C -1.465 173.227 174.600 0.154 0.000 1.118 54 S CA -0.659 57.516 58.200 -0.042 0.000 0.947 54 S CB 0.813 63.906 63.200 -0.179 0.000 1.131 54 S HN 0.459 nan 8.310 nan 0.000 0.453 55 I N 5.381 125.999 120.570 0.079 0.000 2.328 55 I HA 0.497 4.667 4.170 0.000 0.000 0.287 55 I C -0.139 175.956 176.117 -0.036 0.000 1.012 55 I CA -0.687 60.584 61.300 -0.049 0.000 1.195 55 I CB 0.469 38.315 38.000 -0.256 0.000 1.350 55 I HN 0.652 nan 8.210 nan 0.000 0.464 56 R N 5.735 126.221 120.500 -0.023 0.000 2.490 56 R HA 0.067 4.407 4.340 0.000 0.000 0.280 56 R C -0.364 175.974 176.300 0.063 0.000 1.077 56 R CA -0.137 55.967 56.100 0.006 0.000 1.065 56 R CB 0.707 31.001 30.300 -0.009 0.000 1.003 56 R HN 0.632 nan 8.270 nan 0.000 0.470 57 Y N 1.965 122.235 120.300 -0.049 0.000 2.636 57 Y HA 0.144 4.694 4.550 0.000 0.000 0.260 57 Y C 0.974 176.861 175.900 -0.022 0.000 1.177 57 Y CA -0.452 57.625 58.100 -0.038 0.000 1.209 57 Y CB -0.154 38.289 38.460 -0.028 0.000 1.166 57 Y HN 0.819 nan 8.280 nan 0.000 0.531 58 S N -0.608 115.019 115.700 -0.121 0.000 1.799 58 S HA -0.243 4.227 4.470 0.000 0.000 0.230 58 S C 0.576 174.988 174.600 -0.312 0.000 0.932 58 S CA 2.023 60.110 58.200 -0.189 0.000 1.516 58 S CB -1.175 61.936 63.200 -0.147 0.000 1.962 58 S HN 0.636 nan 8.310 nan 0.000 0.542 59 E N 0.029 119.833 120.200 -0.660 0.000 2.573 59 E HA 0.667 5.017 4.350 0.000 0.000 0.218 59 E C 0.898 177.179 176.600 -0.531 0.000 0.777 59 E CA -0.096 55.958 56.400 -0.576 0.000 0.970 59 E CB -0.041 29.306 29.700 -0.589 0.000 1.666 59 E HN 0.744 nan 8.360 nan 0.000 0.384 60 L N -0.114 120.943 121.223 -0.278 0.000 5.891 60 L HA -0.341 3.999 4.340 0.000 0.000 0.053 60 L C -0.839 176.047 176.870 0.027 0.000 2.528 60 L CA 2.415 57.270 54.840 0.025 0.000 1.612 60 L CB -1.338 40.975 42.059 0.423 0.000 2.817 60 L HN 0.734 nan 8.230 nan 0.000 0.990 61 A N -0.575 122.309 122.820 0.107 0.000 2.456 61 A HA 0.750 5.070 4.320 0.000 0.000 0.288 61 A C -2.652 174.974 177.584 0.071 0.000 1.042 61 A CA -0.537 51.536 52.037 0.060 0.000 0.738 61 A CB 0.805 19.838 19.000 0.055 0.000 1.266 61 A HN 0.516 nan 8.150 nan 0.000 0.407 62 P HA 0.278 nan 4.420 nan 0.000 0.265 62 P C -0.525 176.746 177.300 -0.047 0.000 1.187 62 P CA 0.112 63.201 63.100 -0.018 0.000 0.766 62 P CB 0.479 32.131 31.700 -0.079 0.000 0.820 63 L N 2.927 124.136 121.223 -0.023 0.000 2.330 63 L HA 0.499 4.839 4.340 0.000 0.000 0.271 63 L C 0.025 176.904 176.870 0.015 0.000 1.013 63 L CA -0.771 54.091 54.840 0.036 0.000 0.816 63 L CB 0.769 42.877 42.059 0.082 0.000 1.287 63 L HN 0.180 nan 8.230 nan 0.000 0.435 64 F N 0.512 120.524 119.950 0.104 0.000 2.110 64 F HA 0.113 4.640 4.527 0.000 0.000 0.267 64 F C 0.774 176.680 175.800 0.177 0.000 1.141 64 F CA -0.027 58.045 58.000 0.120 0.000 1.197 64 F CB 0.054 39.090 39.000 0.061 0.000 1.674 64 F HN 0.580 nan 8.300 nan 0.000 0.512 65 D N -0.755 119.865 120.400 0.367 0.000 2.378 65 D HA -0.008 4.632 4.640 0.000 0.000 0.238 65 D C -0.332 176.098 176.300 0.215 0.000 1.180 65 D CA 0.370 54.514 54.000 0.240 0.000 0.895 65 D CB 0.397 41.233 40.800 0.059 0.000 1.192 65 D HN 0.571 nan 8.370 nan 0.000 0.438 66 T N -0.437 114.249 114.554 0.219 0.000 3.530 66 T HA -0.083 4.267 4.350 0.000 0.000 0.410 66 T C 0.063 174.833 174.700 0.117 0.000 0.765 66 T CA 0.825 63.011 62.100 0.143 0.000 2.161 66 T CB -2.191 66.726 68.868 0.083 0.000 1.725 66 T HN 0.950 nan 8.240 nan 0.000 0.748 67 T N -0.793 113.826 114.554 0.108 0.000 2.927 67 T HA 0.805 5.155 4.350 0.000 0.000 0.286 67 T C -0.302 174.341 174.700 -0.095 0.000 1.040 67 T CA -1.228 60.874 62.100 0.003 0.000 1.010 67 T CB 2.725 71.570 68.868 -0.038 0.000 1.177 67 T HN 0.563 nan 8.240 nan 0.000 0.546 68 R N 0.710 121.090 120.500 -0.201 0.000 2.502 68 R HA 0.566 4.906 4.340 0.000 0.000 0.300 68 R C -1.405 174.517 176.300 -0.631 0.000 0.984 68 R CA -0.827 55.023 56.100 -0.418 0.000 0.882 68 R CB 1.627 31.622 30.300 -0.508 0.000 1.180 68 R HN 0.739 nan 8.270 nan 0.000 0.444 69 V N 2.241 121.845 119.914 -0.517 0.000 2.275 69 V HA 0.460 4.580 4.120 0.000 0.000 0.272 69 V C -0.829 175.067 176.094 -0.330 0.000 1.028 69 V CA -0.917 61.153 62.300 -0.383 0.000 0.810 69 V CB -0.001 31.687 31.823 -0.225 0.000 1.043 69 V HN 0.531 nan 8.190 nan 0.000 0.453 70 Y N 4.608 124.887 120.300 -0.036 0.000 2.346 70 Y HA 0.658 5.208 4.550 0.000 0.000 0.330 70 Y C 0.074 175.970 175.900 -0.006 0.000 1.178 70 Y CA -1.010 57.080 58.100 -0.018 0.000 1.331 70 Y CB 1.022 39.474 38.460 -0.013 0.000 1.253 70 Y HN 0.502 nan 8.280 nan 0.000 0.529 71 L N 4.387 125.706 121.223 0.161 0.000 2.457 71 L HA 0.369 4.709 4.340 0.000 0.000 0.252 71 L C -0.240 176.728 176.870 0.163 0.000 1.132 71 L CA -0.119 54.794 54.840 0.122 0.000 0.938 71 L CB 0.982 43.083 42.059 0.070 0.000 1.246 71 L HN 0.543 nan 8.230 nan 0.000 0.476 72 V N 1.941 121.947 119.914 0.153 0.000 3.036 72 V HA 0.266 4.386 4.120 0.000 0.000 0.308 72 V C 0.903 177.087 176.094 0.150 0.000 1.070 72 V CA 0.032 62.406 62.300 0.124 0.000 1.056 72 V CB 1.712 33.564 31.823 0.048 0.000 1.084 72 V HN 0.873 nan 8.190 nan 0.000 0.471 73 D N 1.509 121.905 120.400 -0.007 0.000 2.360 73 D HA -0.039 4.601 4.640 0.000 0.000 0.210 73 D C 0.791 176.888 176.300 -0.337 0.000 1.047 73 D CA 0.173 53.954 54.000 -0.366 0.000 0.854 73 D CB -0.119 40.290 40.800 -0.650 0.000 0.936 73 D HN 0.499 nan 8.370 nan 0.000 0.514 74 N N 0.547 119.162 118.700 -0.142 0.000 2.461 74 N HA -0.029 4.711 4.740 0.000 0.000 0.188 74 N C 1.070 176.541 175.510 -0.065 0.000 1.134 74 N CA 0.305 53.295 53.050 -0.099 0.000 0.878 74 N CB 0.408 38.858 38.487 -0.061 0.000 0.972 74 N HN 0.110 nan 8.380 nan 0.000 0.456 75 K N -0.332 120.043 120.400 -0.041 0.000 2.367 75 K HA 0.293 4.613 4.320 0.000 0.000 0.194 75 K C 1.589 178.196 176.600 0.012 0.000 1.027 75 K CA 0.122 56.412 56.287 0.005 0.000 1.075 75 K CB 0.263 32.794 32.500 0.052 0.000 0.845 75 K HN -0.152 nan 8.250 nan 0.000 0.529 76 S N -0.438 115.238 115.700 -0.040 0.000 2.368 76 S HA -0.118 4.352 4.470 0.000 0.000 0.225 76 S C 1.615 176.196 174.600 -0.031 0.000 1.030 76 S CA 1.759 59.947 58.200 -0.020 0.000 0.999 76 S CB -0.301 62.809 63.200 -0.149 0.000 0.844 76 S HN 0.384 nan 8.310 nan 0.000 0.459 77 T N 2.210 116.728 114.554 -0.060 0.000 2.720 77 T HA -0.123 4.227 4.350 0.000 0.000 0.268 77 T C 1.363 176.047 174.700 -0.026 0.000 1.037 77 T CA 1.455 63.517 62.100 -0.064 0.000 1.144 77 T CB -0.468 68.361 68.868 -0.065 0.000 0.864 77 T HN 0.307 nan 8.240 nan 0.000 0.444 78 D N 0.706 121.100 120.400 -0.010 0.000 2.178 78 D HA -0.024 4.616 4.640 0.000 0.000 0.202 78 D C 1.798 178.112 176.300 0.022 0.000 0.974 78 D CA 0.534 54.538 54.000 0.007 0.000 0.841 78 D CB -0.222 40.581 40.800 0.005 0.000 0.953 78 D HN 0.239 nan 8.370 nan 0.000 0.478 79 V N 1.252 121.186 119.914 0.033 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 0.056 62.387 62.300 0.051 0.000 1.182 79 V CB -1.439 30.423 31.823 0.066 0.000 0.925 79 V HN 0.125 nan 8.190 nan 0.000 0.462 80 A N 1.751 124.625 122.820 0.089 0.000 2.453 80 A HA 0.131 4.451 4.320 0.000 0.000 0.293 80 A C 1.258 178.986 177.584 0.240 0.000 1.022 80 A CA 1.265 53.422 52.037 0.201 0.000 1.078 80 A CB -0.742 18.386 19.000 0.215 0.000 0.846 80 A HN 1.485 nan 8.150 nan 0.000 0.473 81 S N -0.274 115.600 115.700 0.290 0.000 4.644 81 S HA -0.066 4.404 4.470 0.000 0.000 0.044 81 S C 0.456 175.134 174.600 0.130 0.000 0.859 81 S CA 0.379 58.672 58.200 0.156 0.000 0.954 81 S CB -1.478 61.762 63.200 0.065 0.000 0.400 81 S HN 0.663 nan 8.310 nan 0.000 0.800 82 L N 0.544 121.857 121.223 0.150 0.000 2.678 82 L HA 0.468 4.808 4.340 0.000 0.000 0.211 82 L C 0.873 177.820 176.870 0.129 0.000 1.043 82 L CA 0.161 55.069 54.840 0.113 0.000 0.881 82 L CB -0.173 41.937 42.059 0.085 0.000 1.361 82 L HN 0.134 nan 8.230 nan 0.000 0.484 83 N N -0.199 118.579 118.700 0.130 0.000 2.322 83 N HA 0.020 4.760 4.740 0.000 0.000 0.216 83 N C 0.138 175.679 175.510 0.050 0.000 1.144 83 N CA 0.158 53.269 53.050 0.102 0.000 0.830 83 N CB 0.013 38.563 38.487 0.106 0.000 1.034 83 N HN 0.227 nan 8.380 nan 0.000 0.484 84 Y N 0.982 121.296 120.300 0.023 0.000 2.885 84 Y HA 0.021 4.571 4.550 0.000 0.000 0.380 84 Y C 1.107 177.009 175.900 0.003 0.000 1.064 84 Y CA 0.704 58.808 58.100 0.007 0.000 1.676 84 Y CB -0.014 38.449 38.460 0.004 0.000 1.633 84 Y HN 0.157 nan 8.280 nan 0.000 0.473 85 Q N -1.832 118.022 119.800 0.090 0.000 1.527 85 Q HA 0.050 4.390 4.340 0.000 0.000 0.160 85 Q C -0.533 175.480 176.000 0.021 0.000 0.633 85 Q CA -0.132 55.707 55.803 0.061 0.000 0.681 85 Q CB 0.315 29.098 28.738 0.074 0.000 1.163 85 Q HN 0.153 nan 8.270 nan 0.000 0.361 86 N N 2.660 121.379 118.700 0.032 0.000 2.399 86 N HA 0.160 4.900 4.740 0.000 0.000 0.295 86 N C -1.397 174.125 175.510 0.019 0.000 1.048 86 N CA -0.090 52.979 53.050 0.031 0.000 0.886 86 N CB 1.442 39.972 38.487 0.073 0.000 1.185 86 N HN 0.127 nan 8.380 nan 0.000 0.487 87 D N 0.747 121.134 120.400 -0.022 0.000 2.485 87 D HA 0.169 4.809 4.640 0.000 0.000 0.221 87 D C 0.230 176.539 176.300 0.014 0.000 1.112 87 D CA -0.325 53.628 54.000 -0.079 0.000 0.911 87 D CB -0.349 40.347 40.800 -0.173 0.000 1.019 87 D HN 0.625 nan 8.370 nan 0.000 0.516 88 H N 0.460 119.486 119.070 -0.074 0.000 3.329 88 H HA -0.220 4.336 4.556 0.000 0.000 0.245 88 H C 0.511 175.961 175.328 0.203 0.000 1.099 88 H CA 0.906 56.928 56.048 -0.043 0.000 1.186 88 H CB -0.853 28.801 29.762 -0.181 0.000 1.243 88 H HN 0.401 nan 8.280 nan 0.000 0.319 89 S N 0.269 116.123 115.700 0.256 0.000 2.502 89 S HA -0.003 4.467 4.470 0.000 0.000 0.228 89 S C 1.079 175.724 174.600 0.075 0.000 1.061 89 S CA 0.638 58.904 58.200 0.110 0.000 0.935 89 S CB 0.369 63.572 63.200 0.005 0.000 0.809 89 S HN 0.585 nan 8.310 nan 0.000 0.510 90 N N 1.286 120.057 118.700 0.119 0.000 2.651 90 N HA 0.169 4.909 4.740 0.000 0.000 0.277 90 N C -0.704 174.822 175.510 0.027 0.000 1.787 90 N CA -0.626 52.429 53.050 0.010 0.000 0.818 90 N CB -0.936 37.588 38.487 0.061 0.000 1.316 90 N HN 0.351 nan 8.380 nan 0.000 0.503 91 F N -0.371 119.577 119.950 -0.003 0.000 2.378 91 F HA 0.735 5.262 4.527 0.000 0.000 0.325 91 F C -0.272 175.523 175.800 -0.010 0.000 1.097 91 F CA -1.226 56.775 58.000 0.001 0.000 1.079 91 F CB 0.804 39.807 39.000 0.005 0.000 1.240 91 F HN -0.154 nan 8.300 nan 0.000 0.519 92 L N 1.668 122.949 121.223 0.097 0.000 2.322 92 L HA 0.594 4.934 4.340 0.000 0.000 0.279 92 L C 0.103 177.045 176.870 0.120 0.000 1.036 92 L CA -0.560 54.282 54.840 0.003 0.000 0.807 92 L CB 1.878 43.948 42.059 0.019 0.000 1.226 92 L HN 0.926 nan 8.230 nan 0.000 0.433 93 T N -0.098 114.484 114.554 0.046 0.000 2.903 93 T HA 0.468 4.818 4.350 0.000 0.000 0.299 93 T C -0.579 174.148 174.700 0.045 0.000 1.093 93 T CA -0.550 61.610 62.100 0.101 0.000 1.002 93 T CB 1.477 70.447 68.868 0.170 0.000 1.127 93 T HN 0.643 nan 8.240 nan 0.000 0.488 94 T N 1.762 116.347 114.554 0.051 0.000 2.747 94 T HA 0.419 4.769 4.350 0.000 0.000 0.301 94 T C 0.627 175.349 174.700 0.036 0.000 0.952 94 T CA -0.633 61.487 62.100 0.033 0.000 0.983 94 T CB 0.507 69.394 68.868 0.031 0.000 0.930 94 T HN 0.350 nan 8.240 nan 0.000 0.494 95 V N 5.141 125.068 119.914 0.021 0.000 3.219 95 V HA 0.088 4.208 4.120 0.000 0.000 0.377 95 V C 1.071 177.168 176.094 0.005 0.000 1.275 95 V CA -0.061 62.251 62.300 0.020 0.000 1.366 95 V CB -1.559 30.258 31.823 -0.009 0.000 1.282 95 V HN 0.820 nan 8.190 nan 0.000 0.487 96 I N -0.404 120.175 120.570 0.013 0.000 2.956 96 I HA 0.119 4.289 4.170 0.000 0.000 0.233 96 I C 0.957 177.053 176.117 -0.036 0.000 1.054 96 I CA 0.503 61.800 61.300 -0.006 0.000 1.456 96 I CB -0.990 37.038 38.000 0.047 0.000 1.297 96 I HN 0.387 nan 8.210 nan 0.000 0.448 97 Q N 1.598 121.398 119.800 -0.000 0.000 2.416 97 Q HA -0.210 4.130 4.340 0.000 0.000 0.353 97 Q C 0.412 176.387 176.000 -0.043 0.000 1.408 97 Q CA 0.241 56.041 55.803 -0.006 0.000 0.939 97 Q CB -1.124 27.618 28.738 0.006 0.000 1.112 97 Q HN 0.422 nan 8.270 nan 0.000 0.321 98 N N 0.913 119.615 118.700 0.004 0.000 2.420 98 N HA 0.033 4.773 4.740 0.000 0.000 0.185 98 N C 0.396 175.923 175.510 0.029 0.000 1.033 98 N CA 1.438 54.497 53.050 0.016 0.000 0.879 98 N CB 0.432 38.996 38.487 0.128 0.000 1.071 98 N HN 0.595 nan 8.380 nan 0.000 0.437 99 N N -0.535 118.195 118.700 0.051 0.000 2.974 99 N HA -0.117 4.623 4.740 0.000 0.000 0.191 99 N C -0.777 174.765 175.510 0.053 0.000 0.960 99 N CA 1.129 54.203 53.050 0.040 0.000 1.054 99 N CB -1.277 37.220 38.487 0.016 0.000 1.002 99 N HN 0.636 nan 8.380 nan 0.000 0.549 100 D N -1.540 118.907 120.400 0.078 0.000 2.525 100 D HA 0.035 4.675 4.640 0.000 0.000 0.231 100 D C 0.282 176.670 176.300 0.146 0.000 1.216 100 D CA -0.013 54.030 54.000 0.073 0.000 0.813 100 D CB -0.453 40.363 40.800 0.026 0.000 1.108 100 D HN 0.156 nan 8.370 nan 0.000 0.524 101 Y N 2.024 122.342 120.300 0.030 0.000 2.718 101 Y HA 0.403 4.953 4.550 0.000 0.000 0.322 101 Y C 0.186 176.100 175.900 0.024 0.000 1.122 101 Y CA -0.918 57.200 58.100 0.030 0.000 1.348 101 Y CB -1.005 37.480 38.460 0.041 0.000 1.174 101 Y HN -0.074 nan 8.280 nan 0.000 0.523 102 S N -0.607 115.194 115.700 0.169 0.000 3.654 102 S HA -0.195 4.275 4.470 0.000 0.000 0.640 102 S C -1.342 173.278 174.600 0.034 0.000 2.223 102 S CA -0.035 58.209 58.200 0.073 0.000 2.391 102 S CB -1.190 62.037 63.200 0.044 0.000 0.328 102 S HN 0.310 nan 8.310 nan 0.000 1.790 103 P HA 0.052 nan 4.420 nan 0.000 0.199 103 P C 0.703 177.997 177.300 -0.010 0.000 1.085 103 P CA 1.508 64.611 63.100 0.004 0.000 0.924 103 P CB -0.300 31.402 31.700 0.003 0.000 0.736 104 G N -0.652 108.133 108.800 -0.026 0.000 2.338 104 G HA2 0.500 4.460 3.960 0.000 0.000 0.298 104 G HA3 0.500 4.460 3.960 0.000 0.000 0.298 104 G C -0.663 174.175 174.900 -0.103 0.000 1.140 104 G CA 0.225 45.302 45.100 -0.039 0.000 0.860 104 G HN 0.218 nan 8.290 nan 0.000 0.470 105 E N 0.304 120.442 120.200 -0.104 0.000 2.421 105 E HA 0.485 4.835 4.350 0.000 0.000 0.278 105 E C -0.145 176.410 176.600 -0.074 0.000 1.141 105 E CA 0.286 56.572 56.400 -0.190 0.000 0.880 105 E CB 0.604 30.019 29.700 -0.476 0.000 1.381 105 E HN 1.876 nan 8.360 nan 0.000 0.436 106 A N 0.633 123.420 122.820 -0.054 0.000 2.876 106 A HA -0.164 4.156 4.320 0.000 0.000 0.287 106 A C 1.092 178.688 177.584 0.020 0.000 1.455 106 A CA 1.402 53.462 52.037 0.039 0.000 0.744 106 A CB -2.397 16.670 19.000 0.112 0.000 1.041 106 A HN 0.636 nan 8.150 nan 0.000 0.500 107 S N -0.954 114.743 115.700 -0.004 0.000 2.425 107 S HA -0.033 4.437 4.470 0.000 0.000 0.225 107 S C 2.120 176.722 174.600 0.003 0.000 1.024 107 S CA 2.211 60.409 58.200 -0.003 0.000 0.951 107 S CB -0.258 62.934 63.200 -0.012 0.000 0.796 107 S HN 1.709 nan 8.310 nan 0.000 0.498 108 T N 0.234 114.792 114.554 0.007 0.000 3.009 108 T HA 0.115 4.465 4.350 0.000 0.000 0.258 108 T C 0.631 175.339 174.700 0.015 0.000 1.063 108 T CA -0.078 62.027 62.100 0.009 0.000 1.139 108 T CB -0.434 68.440 68.868 0.010 0.000 0.890 108 T HN 0.528 nan 8.240 nan 0.000 0.471 109 Q N 2.886 122.703 119.800 0.028 0.000 2.311 109 Q HA 0.410 4.750 4.340 0.000 0.000 0.272 109 Q C -0.397 175.621 176.000 0.030 0.000 1.012 109 Q CA -0.170 55.653 55.803 0.034 0.000 0.891 109 Q CB 0.410 29.187 28.738 0.065 0.000 1.201 109 Q HN 0.490 nan 8.270 nan 0.000 0.391 110 T N -0.861 113.704 114.554 0.019 0.000 2.856 110 T HA 0.562 4.912 4.350 0.000 0.000 0.283 110 T C 0.122 174.826 174.700 0.007 0.000 1.008 110 T CA -0.910 61.194 62.100 0.006 0.000 0.997 110 T CB 0.817 69.681 68.868 -0.007 0.000 0.992 110 T HN 0.471 nan 8.240 nan 0.000 0.454 111 I N 3.640 124.204 120.570 -0.010 0.000 2.372 111 I HA 0.116 4.286 4.170 0.000 0.000 0.298 111 I C 0.556 176.629 176.117 -0.072 0.000 1.137 111 I CA -0.622 60.659 61.300 -0.031 0.000 1.314 111 I CB -0.336 37.620 38.000 -0.072 0.000 1.444 111 I HN 0.549 nan 8.210 nan 0.000 0.541 112 N N 7.003 125.674 118.700 -0.049 0.000 2.381 112 N HA 0.432 5.172 4.740 0.000 0.000 0.241 112 N C -0.557 174.894 175.510 -0.098 0.000 1.279 112 N CA 0.202 53.222 53.050 -0.050 0.000 0.896 112 N CB 1.043 39.520 38.487 -0.017 0.000 1.118 112 N HN 0.421 nan 8.380 nan 0.000 0.438 113 L N 0.686 121.883 121.223 -0.043 0.000 2.482 113 L HA 0.234 4.574 4.340 0.000 0.000 0.263 113 L C -0.196 176.781 176.870 0.177 0.000 0.957 113 L CA -1.157 53.695 54.840 0.020 0.000 0.836 113 L CB 2.193 44.183 42.059 -0.115 0.000 1.324 113 L HN 0.582 nan 8.230 nan 0.000 0.406 114 D N 0.352 120.937 120.400 0.308 0.000 2.419 114 D HA -0.061 4.579 4.640 0.000 0.000 0.236 114 D C -0.139 176.258 176.300 0.161 0.000 1.165 114 D CA -0.014 54.102 54.000 0.194 0.000 0.882 114 D CB 1.465 42.363 40.800 0.163 0.000 1.201 114 D HN 0.543 nan 8.370 nan 0.000 0.443 115 D N 0.677 121.138 120.400 0.102 0.000 2.305 115 D HA -0.021 4.619 4.640 0.000 0.000 0.206 115 D C 1.810 178.155 176.300 0.075 0.000 0.974 115 D CA 0.458 54.508 54.000 0.083 0.000 0.871 115 D CB 0.014 40.848 40.800 0.057 0.000 0.947 115 D HN 0.369 nan 8.370 nan 0.000 0.516 116 R N 0.034 120.573 120.500 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 0.629 56.757 56.100 0.047 0.000 0.984 116 R CB 0.263 30.581 30.300 0.030 0.000 0.884 116 R HN -0.075 nan 8.270 nan 0.000 0.447 117 S N 0.204 115.928 115.700 0.040 0.000 2.540 117 S HA 0.215 4.685 4.470 0.000 0.000 0.275 117 S C -1.275 173.347 174.600 0.036 0.000 1.123 117 S CA -0.993 57.205 58.200 -0.003 0.000 0.907 117 S CB 1.436 64.542 63.200 -0.157 0.000 1.081 117 S HN 0.322 nan 8.310 nan 0.000 0.476 118 H N 0.574 119.637 119.070 -0.011 0.000 2.487 118 H HA 0.472 5.028 4.556 0.000 0.000 0.333 118 H C -1.022 174.337 175.328 0.051 0.000 1.114 118 H CA -0.511 55.589 56.048 0.087 0.000 1.310 118 H CB 0.387 30.197 29.762 0.079 0.000 1.462 118 H HN 0.528 nan 8.280 nan 0.000 0.516 119 W N 1.596 122.881 121.300 -0.025 0.000 1.940 119 W HA 0.507 5.167 4.660 0.000 0.000 0.516 119 W C 0.345 176.846 176.519 -0.030 0.000 2.058 119 W CA 0.307 57.610 57.345 -0.069 0.000 2.332 119 W CB 0.320 29.762 29.460 -0.030 0.000 1.870 119 W HN 0.975 nan 8.180 nan 0.000 0.766 120 G N -0.009 108.956 108.800 0.275 0.000 2.733 120 G HA2 0.415 4.375 3.960 0.000 0.000 0.223 120 G HA3 0.415 4.375 3.960 0.000 0.000 0.223 120 G C -0.670 174.297 174.900 0.112 0.000 3.546 120 G CA -0.551 44.643 45.100 0.156 0.000 0.654 120 G HN 0.736 nan 8.290 nan 0.000 0.432 121 G N 0.160 109.020 108.800 0.099 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 -0.176 174.743 174.900 0.032 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 -1.280 119.132 120.400 0.020 0.000 2.380 122 D HA 0.271 4.911 4.640 0.000 0.000 0.254 122 D C -0.470 175.828 176.300 -0.003 0.000 1.288 122 D CA 0.280 54.288 54.000 0.014 0.000 1.008 122 D CB 1.520 42.327 40.800 0.011 0.000 1.099 122 D HN 0.123 nan 8.370 nan 0.000 0.537 123 L N 0.188 121.415 121.223 0.007 0.000 2.392 123 L HA 0.140 4.480 4.340 0.000 0.000 0.262 123 L C -1.128 175.754 176.870 0.019 0.000 1.498 123 L CA -0.269 54.563 54.840 -0.014 0.000 0.820 123 L CB 0.396 42.415 42.059 -0.066 0.000 0.990 123 L HN 0.129 nan 8.230 nan 0.000 0.520 124 K N 1.982 122.374 120.400 -0.013 0.000 2.150 124 K HA 0.376 4.696 4.320 0.000 0.000 0.261 124 K C 0.425 176.990 176.600 -0.057 0.000 1.127 124 K CA -0.105 56.159 56.287 -0.039 0.000 0.989 124 K CB 0.187 32.670 32.500 -0.028 0.000 1.475 124 K HN 0.611 nan 8.250 nan 0.000 0.391 125 T N -0.936 113.546 114.554 -0.119 0.000 2.788 125 T HA 0.447 4.797 4.350 0.000 0.000 0.280 125 T C 0.546 175.199 174.700 -0.078 0.000 0.984 125 T CA -0.610 61.389 62.100 -0.169 0.000 0.972 125 T CB 0.855 69.396 68.868 -0.546 0.000 1.039 125 T HN 0.356 nan 8.240 nan 0.000 0.530 126 I N 1.520 122.101 120.570 0.018 0.000 2.641 126 I HA 0.254 4.424 4.170 0.000 0.000 0.275 126 I C -0.828 175.402 176.117 0.188 0.000 1.129 126 I CA -0.795 60.551 61.300 0.076 0.000 1.094 126 I CB 1.180 39.219 38.000 0.064 0.000 1.232 126 I HN 0.438 nan 8.210 nan 0.000 0.503 127 L N 5.109 126.479 121.223 0.246 0.000 2.439 127 L HA 0.493 4.833 4.340 0.000 0.000 0.261 127 L C -0.334 176.731 176.870 0.325 0.000 1.153 127 L CA 0.228 55.284 54.840 0.359 0.000 0.808 127 L CB 0.589 42.933 42.059 0.475 0.000 1.126 127 L HN 0.500 nan 8.230 nan 0.000 0.460 128 H N 1.593 120.778 119.070 0.192 0.000 3.273 128 H HA 0.254 4.810 4.556 0.000 0.000 0.312 128 H C -1.348 174.089 175.328 0.183 0.000 1.301 128 H CA -0.073 56.067 56.048 0.154 0.000 1.578 128 H CB 0.780 30.630 29.762 0.147 0.000 2.161 128 H HN 0.808 nan 8.280 nan 0.000 0.399 129 T N 1.108 115.679 114.554 0.029 0.000 2.893 129 T HA 0.297 4.647 4.350 0.000 0.000 0.279 129 T C 0.739 175.342 174.700 -0.163 0.000 0.991 129 T CA -0.672 61.415 62.100 -0.021 0.000 0.950 129 T CB 1.430 70.352 68.868 0.090 0.000 1.223 129 T HN 0.780 nan 8.240 nan 0.000 0.585 130 N N -1.096 117.570 118.700 -0.056 0.000 2.453 130 N HA 0.091 4.831 4.740 0.000 0.000 0.267 130 N C -0.198 175.281 175.510 -0.051 0.000 1.482 130 N CA -0.523 52.472 53.050 -0.090 0.000 0.841 130 N CB 0.303 38.671 38.487 -0.200 0.000 1.408 130 N HN 0.575 nan 8.380 nan 0.000 0.490 131 M N 2.208 121.760 119.600 -0.079 0.000 2.303 131 M HA 0.217 4.697 4.480 0.000 0.000 0.350 131 M C -2.292 173.873 176.300 -0.225 0.000 1.518 131 M CA -0.582 54.519 55.300 -0.331 0.000 1.070 131 M CB 0.403 32.886 32.600 -0.195 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 -0.255 176.972 177.300 -0.122 0.000 1.248 132 P CA 0.002 63.003 63.100 -0.165 0.000 0.799 132 P CB 0.418 31.951 31.700 -0.279 0.000 0.997 133 N N -1.026 117.589 118.700 -0.142 0.000 2.250 133 N HA -0.012 4.728 4.740 0.000 0.000 0.181 133 N C -0.554 174.885 175.510 -0.118 0.000 1.017 133 N CA 0.445 53.457 53.050 -0.063 0.000 0.866 133 N CB 0.228 38.713 38.487 -0.004 0.000 0.985 133 N HN 0.015 nan 8.380 nan 0.000 0.429 134 V N 1.703 121.511 119.914 -0.176 0.000 2.577 134 V HA 0.387 4.507 4.120 0.000 0.000 0.303 134 V C -1.248 174.795 176.094 -0.085 0.000 1.042 134 V CA -0.921 61.314 62.300 -0.109 0.000 0.872 134 V CB 1.514 33.275 31.823 -0.103 0.000 0.998 134 V HN 0.455 nan 8.190 nan 0.000 0.423 135 N N 1.279 119.968 118.700 -0.018 0.000 2.961 135 N HA 0.223 4.963 4.740 0.000 0.000 0.245 135 N C 0.283 175.864 175.510 0.119 0.000 1.404 135 N CA -0.803 52.273 53.050 0.044 0.000 0.880 135 N CB 1.345 39.845 38.487 0.021 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 0.871 57.392 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 1.940 177.469 175.800 -0.450 0.000 1.133 137 F CA 1.343 59.263 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 0.027 nan 8.300 nan 0.000 0.473 138 M N -0.235 119.135 119.600 -0.382 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 55.233 55.300 -0.478 0.000 1.076 138 M CB -2.059 30.437 32.600 -0.174 0.000 1.504 138 M HN 0.355 nan 8.290 nan 0.000 0.524 139 F N 0.591 120.536 119.950 -0.008 0.000 3.039 139 F HA -0.280 4.247 4.527 0.000 0.000 0.287 139 F C 0.922 176.760 175.800 0.064 0.000 0.956 139 F CA 0.426 58.451 58.000 0.043 0.000 0.971 139 F CB -2.369 36.657 39.000 0.045 0.000 0.943 139 F HN 0.326 nan 8.300 nan 0.000 0.766 140 T N -4.697 109.974 114.554 0.195 0.000 3.040 140 T HA 0.033 4.383 4.350 0.000 0.000 0.266 140 T C 1.515 176.293 174.700 0.130 0.000 1.005 140 T CA 0.280 62.455 62.100 0.125 0.000 0.906 140 T CB 0.072 68.960 68.868 0.033 0.000 1.082 140 T HN 0.529 nan 8.240 nan 0.000 0.531 141 N N 1.741 120.543 118.700 0.170 0.000 2.368 141 N HA 0.003 4.743 4.740 0.000 0.000 0.176 141 N C 0.320 175.994 175.510 0.274 0.000 1.021 141 N CA 0.236 53.392 53.050 0.176 0.000 0.888 141 N CB 0.067 38.642 38.487 0.148 0.000 0.995 141 N HN 0.352 nan 8.380 nan 0.000 0.437 142 K N 0.197 120.769 120.400 0.287 0.000 2.110 142 K HA 0.408 4.728 4.320 0.000 0.000 0.263 142 K C -1.139 175.720 176.600 0.430 0.000 0.975 142 K CA -0.681 55.785 56.287 0.297 0.000 0.895 142 K CB 1.409 34.011 32.500 0.171 0.000 1.060 142 K HN 0.245 nan 8.250 nan 0.000 0.448 143 F N -1.129 118.925 119.950 0.173 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 0.179 0.000 1.160 143 F CA -1.253 56.833 58.000 0.142 0.000 1.099 143 F CB 0.806 39.908 39.000 0.170 0.000 1.344 143 F HN 0.190 nan 8.300 nan 0.000 0.534 144 K N 2.757 123.151 120.400 -0.010 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 0.119 0.000 1.010 144 K CA -0.591 55.684 56.287 -0.019 0.000 0.929 144 K CB 1.458 33.986 32.500 0.046 0.000 0.998 144 K HN 0.946 nan 8.250 nan 0.000 0.479 145 A N 2.084 125.026 122.820 0.204 0.000 2.508 145 A HA 0.160 4.480 4.320 0.000 0.000 0.297 145 A C -1.008 176.563 177.584 -0.022 0.000 1.036 145 A CA -0.737 51.420 52.037 0.201 0.000 0.957 145 A CB 0.671 19.870 19.000 0.332 0.000 1.428 145 A HN 0.759 nan 8.150 nan 0.000 0.393 146 R N 1.982 122.204 120.500 -0.463 0.000 2.399 146 R HA 0.397 4.737 4.340 0.000 0.000 0.324 146 R C 0.054 176.159 176.300 -0.325 0.000 1.030 146 R CA 0.395 56.065 56.100 -0.715 0.000 0.984 146 R CB -0.012 29.317 30.300 -1.618 0.000 0.961 146 R HN 1.008 nan 8.270 nan 0.000 0.433 147 V N 1.909 121.746 119.914 -0.129 0.000 3.019 147 V HA 0.466 4.586 4.120 0.000 0.000 0.317 147 V C 0.311 176.488 176.094 0.138 0.000 1.094 147 V CA -1.363 60.956 62.300 0.033 0.000 1.000 147 V CB 1.764 33.666 31.823 0.132 0.000 1.060 147 V HN 0.802 nan 8.190 nan 0.000 0.443 148 M N 1.586 121.302 119.600 0.193 0.000 2.248 148 M HA 0.238 4.718 4.480 0.000 0.000 0.345 148 M C 0.305 176.652 176.300 0.079 0.000 1.243 148 M CA 0.239 55.604 55.300 0.108 0.000 1.090 148 M CB 1.376 34.011 32.600 0.057 0.000 1.683 148 M HN 0.735 nan 8.290 nan 0.000 0.450 149 V N 2.464 122.357 119.914 -0.036 0.000 2.521 149 V HA 0.103 4.223 4.120 0.000 0.000 0.239 149 V C 0.639 176.708 176.094 -0.041 0.000 1.053 149 V CA 1.288 63.588 62.300 0.001 0.000 1.073 149 V CB 0.368 32.178 31.823 -0.023 0.000 0.746 149 V HN 0.984 nan 8.190 nan 0.000 0.476 150 S N -0.238 115.400 115.700 -0.103 0.000 2.720 150 S HA 0.764 5.234 4.470 0.000 0.000 0.287 150 S C -0.590 173.939 174.600 -0.119 0.000 1.168 150 S CA -0.821 57.327 58.200 -0.087 0.000 0.832 150 S CB 2.792 65.945 63.200 -0.079 0.000 1.166 150 S HN 0.363 nan 8.310 nan 0.000 0.493 151 R N 0.687 121.139 120.500 -0.081 0.000 2.980 151 R HA 0.330 4.670 4.340 0.000 0.000 0.211 151 R C -1.907 174.364 176.300 -0.048 0.000 1.542 151 R CA -0.118 55.934 56.100 -0.079 0.000 0.924 151 R CB -0.360 29.895 30.300 -0.074 0.000 1.492 151 R HN 0.797 nan 8.270 nan 0.000 0.436 152 L N 2.129 123.324 121.223 -0.047 0.000 2.558 152 L HA 0.771 5.111 4.340 0.000 0.000 0.260 152 L C -1.921 174.932 176.870 -0.029 0.000 1.130 152 L CA -1.962 52.859 54.840 -0.033 0.000 1.049 152 L CB 1.499 43.539 42.059 -0.031 0.000 1.758 152 L HN 0.386 nan 8.230 nan 0.000 0.555 153 P HA 0.420 nan 4.420 nan 0.000 0.301 153 P C -1.507 175.783 177.300 -0.017 0.000 1.420 153 P CA -0.290 62.800 63.100 -0.018 0.000 1.006 153 P CB 1.868 33.560 31.700 -0.013 0.000 0.982 154 T N 2.400 116.944 114.554 -0.017 0.000 2.916 154 T HA 0.399 4.749 4.350 0.000 0.000 0.305 154 T C 0.047 174.740 174.700 -0.011 0.000 1.119 154 T CA -0.387 61.705 62.100 -0.015 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 0.914 121.308 120.400 -0.009 0.000 3.534 155 K HA -0.153 4.167 4.320 0.000 0.000 0.264 155 K C 0.255 176.852 176.600 -0.005 0.000 1.227 155 K CA 1.348 57.632 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 -1.461 118.936 120.400 -0.006 0.000 2.961 156 D HA -0.182 4.458 4.640 0.000 0.000 0.242 156 D C 0.506 176.803 176.300 -0.004 0.000 0.826 156 D CA 2.025 56.023 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 1.237 119.935 118.700 -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 53.204 53.050 -0.002 0.000 0.893 157 N CB 0.096 38.582 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 -0.389 175.605 176.000 -0.009 0.000 1.026 158 Q CA -0.233 55.568 55.803 -0.005 0.000 0.924 158 Q CB 1.706 30.442 28.738 -0.005 0.000 1.256 158 Q HN 0.219 nan 8.270 nan 0.000 0.519 159 V N -1.496 118.412 119.914 -0.010 0.000 2.454 159 V HA 0.333 4.453 4.120 0.000 0.000 0.267 159 V C -0.676 175.403 176.094 -0.024 0.000 0.993 159 V CA -0.883 61.407 62.300 -0.018 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 4.018 124.198 120.200 -0.034 0.000 2.316 160 E HA 0.549 4.899 4.350 0.000 0.000 0.275 160 E C -1.127 175.420 176.600 -0.089 0.000 1.029 160 E CA -0.489 55.884 56.400 -0.045 0.000 0.871 160 E CB 1.179 30.855 29.700 -0.041 0.000 1.022 160 E HN 0.818 nan 8.360 nan 0.000 0.418 161 L N 5.259 126.411 121.223 -0.118 0.000 2.319 161 L HA 0.427 4.767 4.340 0.000 0.000 0.281 161 L C -0.205 176.397 176.870 -0.447 0.000 1.005 161 L CA -0.957 53.716 54.840 -0.279 0.000 0.828 161 L CB 1.352 43.276 42.059 -0.224 0.000 1.227 161 L HN 0.338 nan 8.230 nan 0.000 0.415 162 K N 3.242 123.333 120.400 -0.516 0.000 2.138 162 K HA 0.587 4.907 4.320 0.000 0.000 0.263 162 K C -1.278 174.937 176.600 -0.642 0.000 0.965 162 K CA -0.552 55.483 56.287 -0.420 0.000 0.868 162 K CB 2.107 34.492 32.500 -0.192 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 -0.063 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 -0.115 0.000 0.994 163 Y CA -0.833 57.200 58.100 -0.111 0.000 1.031 163 Y CB 2.483 40.837 38.460 -0.176 0.000 1.246 163 Y HN 0.525 nan 8.280 nan 0.000 0.449 164 E N 2.185 122.390 120.200 0.008 0.000 2.304 164 E HA 0.285 4.635 4.350 0.000 0.000 0.277 164 E C -1.907 174.658 176.600 -0.058 0.000 0.898 164 E CA -0.831 55.571 56.400 0.002 0.000 0.764 164 E CB 1.191 30.922 29.700 0.051 0.000 1.216 164 E HN 0.639 nan 8.360 nan 0.000 0.419 165 W N 3.252 124.533 121.300 -0.032 0.000 2.295 165 W HA 0.247 4.907 4.660 0.000 0.000 0.335 165 W C 0.029 176.431 176.519 -0.196 0.000 1.351 165 W CA -0.028 57.257 57.345 -0.101 0.000 1.273 165 W CB 0.604 30.018 29.460 -0.077 0.000 1.214 165 W HN 0.171 nan 8.180 nan 0.000 0.563 166 V N 4.793 124.605 119.914 -0.170 0.000 2.525 166 V HA 0.248 4.368 4.120 0.000 0.000 0.299 166 V C -0.463 175.169 176.094 -0.770 0.000 1.034 166 V CA -1.100 60.917 62.300 -0.473 0.000 0.863 166 V CB 1.394 32.774 31.823 -0.737 0.000 0.999 166 V HN 0.541 nan 8.190 nan 0.000 0.423 167 E N 5.539 125.448 120.200 -0.486 0.000 2.257 167 E HA 0.326 4.676 4.350 0.000 0.000 0.278 167 E C -1.100 175.190 176.600 -0.517 0.000 1.049 167 E CA -0.197 55.957 56.400 -0.410 0.000 0.876 167 E CB 0.517 30.107 29.700 -0.183 0.000 1.035 167 E HN 0.615 nan 8.360 nan 0.000 0.419 168 F N 1.759 121.514 119.950 -0.324 0.000 2.408 168 F HA 0.364 4.891 4.527 0.000 0.000 0.325 168 F C 0.715 176.445 175.800 -0.117 0.000 1.082 168 F CA -0.550 57.269 58.000 -0.302 0.000 1.032 168 F CB 1.746 40.350 39.000 -0.660 0.000 1.259 168 F HN 0.291 nan 8.300 nan 0.000 0.503 169 T N 0.307 114.991 114.554 0.217 0.000 2.921 169 T HA 0.707 5.057 4.350 0.000 0.000 0.297 169 T C -0.999 173.824 174.700 0.205 0.000 1.013 169 T CA -0.860 61.354 62.100 0.190 0.000 0.990 169 T CB 1.036 69.980 68.868 0.127 0.000 1.023 169 T HN 0.444 nan 8.240 nan 0.000 0.447 170 L N 3.560 124.901 121.223 0.196 0.000 2.334 170 L HA 0.634 4.974 4.340 0.000 0.000 0.272 170 L C -1.879 175.044 176.870 0.088 0.000 1.020 170 L CA -2.521 52.405 54.840 0.143 0.000 0.812 170 L CB 1.733 43.866 42.059 0.123 0.000 1.264 170 L HN 0.510 nan 8.230 nan 0.000 0.439 171 P HA 0.116 nan 4.420 nan 0.000 0.274 171 P C -1.069 176.229 177.300 -0.004 0.000 1.237 171 P CA -0.491 62.628 63.100 0.032 0.000 0.793 171 P CB 0.818 32.534 31.700 0.028 0.000 0.977 172 E N 0.407 120.602 120.200 -0.009 0.000 2.289 172 E HA 0.415 4.765 4.350 0.000 0.000 0.278 172 E C 1.064 177.603 176.600 -0.102 0.000 1.032 172 E CA 0.282 56.656 56.400 -0.044 0.000 0.854 172 E CB 0.856 30.554 29.700 -0.003 0.000 1.046 172 E HN 0.825 nan 8.360 nan 0.000 0.409 173 G N 4.125 112.795 108.800 -0.217 0.000 1.929 173 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 173 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 173 G C -0.225 174.293 174.900 -0.637 0.000 2.200 173 G CA -0.284 44.610 45.100 -0.344 0.000 1.552 173 G HN 0.631 nan 8.290 nan 0.000 0.498 174 N N 1.776 120.276 118.700 -0.334 0.000 1.960 174 N HA 0.209 4.949 4.740 0.000 0.000 0.299 174 N C -0.289 175.009 175.510 -0.354 0.000 1.267 174 N CA 1.166 54.073 53.050 -0.237 0.000 0.802 174 N CB -0.112 38.327 38.487 -0.080 0.000 1.031 174 N HN 0.695 nan 8.380 nan 0.000 0.490 175 Y N 0.425 120.704 120.300 -0.034 0.000 2.914 175 Y HA 0.654 5.204 4.550 0.000 0.000 0.324 175 Y C 0.598 176.460 175.900 -0.063 0.000 1.280 175 Y CA -0.891 57.179 58.100 -0.049 0.000 1.133 175 Y CB 0.316 38.757 38.460 -0.033 0.000 1.395 175 Y HN 0.745 nan 8.280 nan 0.000 0.645 176 S N -0.437 115.346 115.700 0.138 0.000 3.025 176 S HA -0.167 4.303 4.470 0.000 0.000 0.857 176 S C 0.612 175.178 174.600 -0.056 0.000 0.978 176 S CA 0.168 58.380 58.200 0.020 0.000 1.339 176 S CB -0.835 62.384 63.200 0.032 0.000 0.955 176 S HN 0.882 nan 8.310 nan 0.000 0.248 177 E N 1.657 121.802 120.200 -0.090 0.000 2.118 177 E HA -0.174 4.176 4.350 0.000 0.000 0.195 177 E C 1.643 178.141 176.600 -0.169 0.000 0.992 177 E CA 1.730 58.047 56.400 -0.138 0.000 0.804 177 E CB -0.548 29.065 29.700 -0.144 0.000 0.741 177 E HN 0.714 nan 8.360 nan 0.000 0.458 178 T N 1.087 115.551 114.554 -0.150 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 -0.233 0.000 1.038 178 T CA 1.415 63.408 62.100 -0.177 0.000 1.144 178 T CB -0.234 68.549 68.868 -0.142 0.000 0.866 178 T HN 0.209 nan 8.240 nan 0.000 0.434 179 M N 0.961 120.440 119.600 -0.201 0.000 2.279 179 M HA -0.133 4.347 4.480 0.000 0.000 0.264 179 M C 1.962 178.103 176.300 -0.264 0.000 1.062 179 M CA 1.318 56.470 55.300 -0.247 0.000 1.099 179 M CB -0.334 32.192 32.600 -0.123 0.000 1.394 179 M HN 0.168 nan 8.290 nan 0.000 0.426 180 T N 0.849 115.266 114.554 -0.228 0.000 2.857 180 T HA -0.011 4.338 4.350 0.000 0.000 0.266 180 T C 1.644 176.136 174.700 -0.347 0.000 1.048 180 T CA 1.244 63.193 62.100 -0.251 0.000 1.139 180 T CB -0.238 68.490 68.868 -0.233 0.000 0.874 180 T HN 0.401 nan 8.240 nan 0.000 0.455 181 I N 1.347 121.701 120.570 -0.359 0.000 2.179 181 I HA -0.172 3.998 4.170 0.000 0.000 0.242 181 I C 2.134 178.034 176.117 -0.363 0.000 1.088 181 I CA 1.418 62.472 61.300 -0.409 0.000 1.357 181 I CB -0.415 37.409 38.000 -0.292 0.000 1.051 181 I HN 0.146 nan 8.210 nan 0.000 0.409 182 D N 0.813 120.984 120.400 -0.383 0.000 2.218 182 D HA -0.135 4.505 4.640 0.000 0.000 0.204 182 D C 2.222 178.367 176.300 -0.259 0.000 0.976 182 D CA 1.060 54.784 54.000 -0.460 0.000 0.853 182 D CB -0.074 40.072 40.800 -1.090 0.000 0.939 182 D HN 0.283 nan 8.370 nan 0.000 0.481 183 L N -0.453 120.636 121.223 -0.223 0.000 2.179 183 L HA 0.014 4.354 4.340 0.000 0.000 0.208 183 L C 2.174 179.012 176.870 -0.052 0.000 1.096 183 L CA 0.481 55.304 54.840 -0.029 0.000 0.779 183 L CB -0.208 41.827 42.059 -0.039 0.000 0.922 183 L HN 0.084 nan 8.230 nan 0.000 0.443 184 M N -0.578 118.868 119.600 -0.256 0.000 2.229 184 M HA -0.150 4.330 4.480 0.000 0.000 0.264 184 M C 1.696 177.977 176.300 -0.032 0.000 1.063 184 M CA 1.412 56.490 55.300 -0.370 0.000 1.114 184 M CB -0.319 31.540 32.600 -1.236 0.000 1.387 184 M HN 0.281 nan 8.290 nan 0.000 0.420 185 N N 0.139 118.835 118.700 -0.006 0.000 2.416 185 N HA -0.070 4.670 4.740 0.000 0.000 0.177 185 N C 1.314 176.897 175.510 0.121 0.000 1.036 185 N CA 0.743 53.878 53.050 0.143 0.000 0.901 185 N CB -0.289 38.298 38.487 0.166 0.000 0.976 185 N HN 0.320 nan 8.380 nan 0.000 0.444 186 N N 1.567 120.345 118.700 0.130 0.000 2.244 186 N HA -0.025 4.715 4.740 0.000 0.000 0.183 186 N C 1.482 177.062 175.510 0.118 0.000 1.016 186 N CA 1.036 54.183 53.050 0.161 0.000 0.866 186 N CB -0.059 38.573 38.487 0.240 0.000 0.980 186 N HN 0.145 nan 8.380 nan 0.000 0.430 187 A N 0.275 123.143 122.820 0.080 0.000 2.014 187 A HA 0.023 4.343 4.320 0.000 0.000 0.218 187 A C 1.940 179.477 177.584 -0.079 0.000 1.163 187 A CA 0.662 52.724 52.037 0.042 0.000 0.652 187 A CB -0.388 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 -0.105 120.366 120.570 -0.165 0.000 2.439 188 I HA -0.128 4.042 4.170 0.000 0.000 0.251 188 I C 2.338 178.576 176.117 0.202 0.000 1.139 188 I CA 1.046 62.295 61.300 -0.086 0.000 1.438 188 I CB -1.200 36.792 38.000 -0.013 0.000 1.085 188 I HN 0.133 nan 8.210 nan 0.000 0.427 189 V N 0.707 120.734 119.914 0.188 0.000 2.379 189 V HA -0.165 3.955 4.120 0.000 0.000 0.245 189 V C 2.381 178.640 176.094 0.274 0.000 1.044 189 V CA 1.324 63.770 62.300 0.244 0.000 1.036 189 V CB -0.602 31.319 31.823 0.163 0.000 0.664 189 V HN 0.372 nan 8.190 nan 0.000 0.453 190 E N -0.681 119.650 120.200 0.218 0.000 2.204 190 E HA -0.239 4.111 4.350 0.000 0.000 0.195 190 E C 2.132 178.871 176.600 0.232 0.000 0.990 190 E CA 1.060 57.575 56.400 0.192 0.000 0.821 190 E CB -0.192 29.606 29.700 0.163 0.000 0.750 190 E HN 0.705 nan 8.360 nan 0.000 0.477 191 H N -0.476 118.742 119.070 0.246 0.000 2.395 191 H HA -0.143 4.413 4.556 0.000 0.000 0.299 191 H C 1.901 177.356 175.328 0.212 0.000 1.070 191 H CA 1.209 57.411 56.048 0.257 0.000 1.356 191 H CB 0.028 30.054 29.762 0.440 0.000 1.401 191 H HN 0.219 nan 8.280 nan 0.000 0.524 192 Y N 1.436 121.812 120.300 0.127 0.000 2.314 192 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 192 Y C 1.905 177.812 175.900 0.012 0.000 1.129 192 Y CA 0.930 59.065 58.100 0.057 0.000 1.201 192 Y CB -0.323 38.224 38.460 0.145 0.000 0.999 192 Y HN 0.106 nan 8.280 nan 0.000 0.541 193 L N 0.910 122.143 121.223 0.017 0.000 2.660 193 L HA 0.059 4.399 4.340 0.000 0.000 0.238 193 L C 1.644 178.451 176.870 -0.105 0.000 1.161 193 L CA 0.775 55.572 54.840 -0.071 0.000 0.937 193 L CB -0.244 41.849 42.059 0.057 0.000 1.122 193 L HN 0.190 nan 8.230 nan 0.000 0.435 194 K N -1.608 118.700 120.400 -0.155 0.000 2.601 194 K HA 0.124 4.444 4.320 0.000 0.000 0.214 194 K C 0.869 177.353 176.600 -0.194 0.000 1.628 194 K CA 0.180 56.384 56.287 -0.138 0.000 1.036 194 K CB 1.053 33.505 32.500 -0.081 0.000 1.352 194 K HN 0.059 nan 8.250 nan 0.000 0.607 195 V N -1.132 118.610 119.914 -0.286 0.000 3.161 195 V HA 0.159 4.279 4.120 0.000 0.000 0.228 195 V C 1.845 177.789 176.094 -0.250 0.000 1.415 195 V CA 0.860 62.996 62.300 -0.274 0.000 1.285 195 V CB 0.540 32.128 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 1.445 176.101 174.900 -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 0.267 120.236 120.500 -0.886 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 -0.222 0.000 1.121 197 R CA 1.634 57.447 56.100 -0.479 0.000 0.997 197 R CB -0.373 29.627 30.300 -0.501 0.000 0.867 197 R HN 0.451 nan 8.270 nan 0.000 0.465 198 Q N -0.030 119.639 119.800 -0.217 0.000 2.354 198 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 198 Q C 0.884 176.827 176.000 -0.095 0.000 0.933 198 Q CA 0.905 56.630 55.803 -0.131 0.000 0.901 198 Q CB 0.245 28.909 28.738 -0.123 0.000 1.007 198 Q HN 0.442 nan 8.270 nan 0.000 0.495 199 N N -0.900 117.741 118.700 -0.100 0.000 2.322 199 N HA 0.023 4.763 4.740 0.000 0.000 0.186 199 N C 1.109 176.588 175.510 -0.052 0.000 1.037 199 N CA 1.490 54.497 53.050 -0.070 0.000 0.869 199 N CB 0.486 38.930 38.487 -0.071 0.000 1.036 199 N HN 0.238 nan 8.380 nan 0.000 0.439 200 G N -1.058 107.717 108.800 -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 -0.532 174.377 174.900 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 3.621 123.557 119.914 0.036 0.000 2.720 201 V HA 0.308 4.428 4.120 0.000 0.000 0.307 201 V C 0.823 177.037 176.094 0.200 0.000 1.071 201 V CA 0.110 62.468 62.300 0.097 0.000 1.199 201 V CB 0.229 32.127 31.823 0.126 0.000 0.900 201 V HN 0.286 nan 8.190 nan 0.000 0.494 202 L N 5.328 126.628 121.223 0.128 0.000 2.543 202 L HA 0.385 4.725 4.340 0.000 0.000 0.231 202 L C 1.439 178.341 176.870 0.053 0.000 1.194 202 L CA -0.313 54.601 54.840 0.123 0.000 0.823 202 L CB 0.076 42.160 42.059 0.041 0.000 1.374 202 L HN 0.645 nan 8.230 nan 0.000 0.507 203 E N -0.517 119.666 120.200 -0.028 0.000 2.481 203 E HA -0.046 4.304 4.350 0.000 0.000 0.195 203 E C 1.650 178.030 176.600 -0.367 0.000 1.047 203 E CA 0.372 56.602 56.400 -0.283 0.000 0.867 203 E CB 0.324 29.935 29.700 -0.149 0.000 0.858 203 E HN 0.551 nan 8.360 nan 0.000 0.513 204 S N 1.804 117.392 115.700 -0.187 0.000 2.341 204 S HA -0.093 4.377 4.470 0.000 0.000 0.216 204 S C 1.188 175.728 174.600 -0.099 0.000 1.034 204 S CA 0.881 59.002 58.200 -0.131 0.000 0.964 204 S CB -0.146 63.029 63.200 -0.042 0.000 0.882 204 S HN 0.382 nan 8.310 nan 0.000 0.469 205 D N 1.847 122.196 120.400 -0.084 0.000 3.032 205 D HA 0.100 4.740 4.640 0.000 0.000 0.241 205 D C -0.445 175.807 176.300 -0.081 0.000 1.196 205 D CA 0.003 53.951 54.000 -0.087 0.000 0.927 205 D CB -0.501 40.259 40.800 -0.066 0.000 1.129 205 D HN 0.320 nan 8.370 nan 0.000 0.458 206 I N 1.191 121.699 120.570 -0.103 0.000 2.322 206 I HA 0.179 4.348 4.170 0.000 0.000 0.292 206 I C 1.346 177.449 176.117 -0.024 0.000 1.060 206 I CA -0.548 60.703 61.300 -0.081 0.000 1.309 206 I CB 1.131 39.040 38.000 -0.153 0.000 1.415 206 I HN 0.064 nan 8.210 nan 0.000 0.492 207 G N 4.796 113.594 108.800 -0.004 0.000 2.483 207 G HA2 0.411 4.371 3.960 0.000 0.000 0.248 207 G HA3 0.411 4.371 3.960 0.000 0.000 0.248 207 G C -0.133 174.760 174.900 -0.012 0.000 1.248 207 G CA -0.227 44.856 45.100 -0.030 0.000 0.838 207 G HN 0.536 nan 8.290 nan 0.000 0.566 208 V N 0.628 120.512 119.914 -0.052 0.000 3.493 208 V HA -0.115 4.005 4.120 0.000 0.000 0.498 208 V C -0.183 175.857 176.094 -0.090 0.000 0.682 208 V CA 0.845 63.081 62.300 -0.106 0.000 2.046 208 V CB -0.690 31.085 31.823 -0.081 0.000 2.479 208 V HN 1.129 nan 8.190 nan 0.000 0.507 209 K N 4.991 125.275 120.400 -0.193 0.000 2.606 209 K HA 0.452 4.772 4.320 0.000 0.000 0.259 209 K C -1.302 175.197 176.600 -0.168 0.000 1.001 209 K CA -0.551 55.688 56.287 -0.080 0.000 0.881 209 K CB 1.202 33.705 32.500 0.006 0.000 1.288 209 K HN 0.374 nan 8.250 nan 0.000 0.452 210 F N 2.456 122.401 119.950 -0.008 0.000 2.420 210 F HA 0.337 4.864 4.527 0.000 0.000 0.352 210 F C 1.226 177.002 175.800 -0.040 0.000 1.108 210 F CA -0.031 57.944 58.000 -0.040 0.000 1.162 210 F CB 0.755 39.699 39.000 -0.093 0.000 1.118 210 F HN 0.350 nan 8.300 nan 0.000 0.510 211 D N -0.033 120.441 120.400 0.124 0.000 2.712 211 D HA 0.457 5.097 4.640 0.000 0.000 0.252 211 D C 0.499 176.811 176.300 0.019 0.000 1.123 211 D CA -0.025 54.031 54.000 0.092 0.000 1.109 211 D CB 2.200 43.115 40.800 0.192 0.000 1.313 211 D HN 0.563 nan 8.370 nan 0.000 0.629 212 T N -3.445 111.097 114.554 -0.020 0.000 3.123 212 T HA 0.158 4.508 4.350 0.000 0.000 0.259 212 T C 0.791 175.408 174.700 -0.138 0.000 0.871 212 T CA -0.383 61.657 62.100 -0.100 0.000 0.857 212 T CB 0.633 69.438 68.868 -0.105 0.000 1.267 212 T HN 0.453 nan 8.240 nan 0.000 0.556 213 R N 1.554 121.943 120.500 -0.186 0.000 2.549 213 R HA 0.502 4.842 4.340 0.000 0.000 0.267 213 R C -0.388 175.636 176.300 -0.460 0.000 1.045 213 R CA -0.726 55.194 56.100 -0.300 0.000 1.115 213 R CB 0.447 30.504 30.300 -0.405 0.000 1.121 213 R HN 0.202 nan 8.270 nan 0.000 0.543 214 N N 1.168 119.597 118.700 -0.452 0.000 2.414 214 N HA 0.094 4.834 4.740 0.000 0.000 0.256 214 N C -0.968 174.331 175.510 -0.351 0.000 1.029 214 N CA -0.516 52.343 53.050 -0.319 0.000 0.948 214 N CB 0.452 38.655 38.487 -0.474 0.000 1.102 214 N HN 0.463 nan 8.380 nan 0.000 0.496 215 F N 3.030 122.905 119.950 -0.125 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 -0.066 0.000 1.206 215 F CA -0.214 57.695 58.000 -0.152 0.000 1.345 215 F CB 0.094 38.890 39.000 -0.341 0.000 1.206 215 F HN 0.553 nan 8.300 nan 0.000 0.537 216 R N -0.496 120.014 120.500 0.017 0.000 2.471 216 R HA 0.229 4.569 4.340 0.000 0.000 0.367 216 R C 0.829 177.125 176.300 -0.007 0.000 0.799 216 R CA 0.169 56.226 56.100 -0.071 0.000 1.055 216 R CB 0.012 30.049 30.300 -0.439 0.000 1.704 216 R HN 0.402 nan 8.270 nan 0.000 0.531 217 L N -0.937 120.299 121.223 0.022 0.000 2.270 217 L HA 0.212 4.552 4.340 0.000 0.000 0.210 217 L C 1.863 178.792 176.870 0.099 0.000 1.104 217 L CA 1.510 56.378 54.840 0.046 0.000 0.804 217 L CB 0.166 42.227 42.059 0.003 0.000 0.937 217 L HN 0.305 nan 8.230 nan 0.000 0.450 218 G N -0.979 107.895 108.800 0.123 0.000 3.088 218 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 218 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 218 G C 0.313 175.284 174.900 0.120 0.000 1.159 218 G CA -0.404 44.757 45.100 0.101 0.000 0.760 218 G HN 0.105 nan 8.290 nan 0.000 0.550 219 F N 2.313 122.274 119.950 0.018 0.000 2.543 219 F HA 0.266 4.793 4.527 0.000 0.000 0.375 219 F C 0.058 175.862 175.800 0.007 0.000 1.075 219 F CA -1.016 56.995 58.000 0.018 0.000 1.225 219 F CB 0.671 39.684 39.000 0.021 0.000 1.099 219 F HN -0.065 nan 8.300 nan 0.000 0.561 220 D N 8.398 128.396 120.400 -0.670 0.000 2.168 220 D HA 0.206 4.846 4.640 0.000 0.000 0.246 220 D C -1.806 173.968 176.300 -0.877 0.000 1.050 220 D CA -1.783 51.891 54.000 -0.543 0.000 0.857 220 D CB 2.290 42.894 40.800 -0.327 0.000 1.169 220 D HN 0.335 nan 8.370 nan 0.000 0.453 221 P HA -0.042 nan 4.420 nan 0.000 0.239 221 P C 1.091 178.279 177.300 -0.185 0.000 1.184 221 P CA 0.319 63.273 63.100 -0.245 0.000 0.760 221 P CB 0.754 32.438 31.700 -0.027 0.000 0.884 222 V N -0.226 119.554 119.914 -0.224 0.000 2.635 222 V HA -0.056 4.064 4.120 0.000 0.000 0.233 222 V C 2.549 178.544 176.094 -0.165 0.000 1.097 222 V CA 1.898 64.110 62.300 -0.146 0.000 1.134 222 V CB -1.516 30.241 31.823 -0.111 0.000 0.841 222 V HN 0.039 nan 8.190 nan 0.000 0.496 223 T N 0.053 114.484 114.554 -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 -0.204 0.000 1.046 223 T CA 1.757 63.747 62.100 -0.184 0.000 1.139 223 T CB -0.367 68.387 68.868 -0.189 0.000 0.871 223 T HN 0.912 nan 8.240 nan 0.000 0.454 224 G N 0.630 109.229 108.800 -0.335 0.000 2.157 224 G HA2 -0.196 3.764 3.960 0.000 0.000 0.239 224 G HA3 -0.196 3.764 3.960 0.000 0.000 0.239 224 G C -0.039 174.841 174.900 -0.033 0.000 0.982 224 G CA -0.075 44.880 45.100 -0.241 0.000 0.650 224 G HN 0.501 nan 8.290 nan 0.000 0.527 225 L N 0.132 121.285 121.223 -0.116 0.000 2.323 225 L HA 0.635 4.975 4.340 0.000 0.000 0.265 225 L C 0.734 177.611 176.870 0.012 0.000 1.012 225 L CA -1.532 53.320 54.840 0.020 0.000 0.820 225 L CB 2.226 44.263 42.059 -0.037 0.000 1.334 225 L HN -0.124 nan 8.230 nan 0.000 0.427 226 V N 3.401 123.367 119.914 0.085 0.000 2.393 226 V HA -0.061 4.059 4.120 0.000 0.000 0.257 226 V C 1.442 177.507 176.094 -0.048 0.000 1.040 226 V CA 0.003 62.332 62.300 0.049 0.000 1.097 226 V CB 0.388 32.215 31.823 0.007 0.000 1.101 226 V HN 0.721 nan 8.190 nan 0.000 0.479 227 M N 5.473 125.029 119.600 -0.072 0.000 2.144 227 M HA -0.096 4.384 4.480 0.000 0.000 0.260 227 M C 0.066 176.315 176.300 -0.085 0.000 1.067 227 M CA 1.854 57.084 55.300 -0.116 0.000 1.095 227 M CB -2.205 30.319 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 0.927 178.209 177.300 -0.031 0.000 1.146 228 P CA 1.820 64.906 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 -2.195 106.567 108.800 -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 0.143 174.994 174.900 -0.082 0.000 0.978 229 G CA 0.153 45.215 45.100 -0.062 0.000 0.632 229 G HN 0.383 nan 8.290 nan 0.000 0.537 230 V N 0.136 119.994 119.914 -0.093 0.000 2.777 230 V HA 0.472 4.592 4.120 0.000 0.000 0.306 230 V C -0.104 175.949 176.094 -0.070 0.000 1.112 230 V CA -1.545 60.705 62.300 -0.083 0.000 0.917 230 V CB 1.591 33.421 31.823 0.013 0.000 1.018 230 V HN 0.288 nan 8.190 nan 0.000 0.426 231 Y N 1.437 121.771 120.300 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 0.677 58.781 58.100 0.008 0.000 1.499 231 Y CB 0.551 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 3.875 118.497 114.554 0.115 0.000 2.831 232 T HA -0.122 4.228 4.350 0.000 0.000 0.291 232 T C 0.316 175.038 174.700 0.036 0.000 0.981 232 T CA -0.366 61.774 62.100 0.067 0.000 1.174 232 T CB -0.354 68.556 68.868 0.069 0.000 0.929 232 T HN 0.530 nan 8.240 nan 0.000 0.532 233 N N 5.372 124.103 118.700 0.052 0.000 2.807 233 N HA 0.142 4.882 4.740 0.000 0.000 0.259 233 N C -0.640 174.897 175.510 0.045 0.000 1.149 233 N CA -0.029 53.043 53.050 0.037 0.000 1.042 233 N CB -0.187 38.330 38.487 0.051 0.000 1.367 233 N HN 0.795 nan 8.380 nan 0.000 0.516 234 E N 1.307 121.540 120.200 0.055 0.000 2.539 234 E HA 0.301 4.651 4.350 0.000 0.000 0.332 234 E C -1.347 175.341 176.600 0.145 0.000 0.910 234 E CA -0.583 55.865 56.400 0.079 0.000 0.785 234 E CB 0.632 30.409 29.700 0.130 0.000 1.406 234 E HN 0.476 nan 8.360 nan 0.000 0.391 235 A N 3.264 126.101 122.820 0.028 0.000 2.483 235 A HA 0.390 4.710 4.320 0.000 0.000 0.238 235 A C -0.387 177.218 177.584 0.036 0.000 1.070 235 A CA 0.335 52.392 52.037 0.035 0.000 0.770 235 A CB 0.096 19.064 19.000 -0.054 0.000 1.008 235 A HN 0.645 nan 8.150 nan 0.000 0.497 236 F N -0.976 118.880 119.950 -0.156 0.000 2.421 236 F HA 0.279 4.806 4.527 0.000 0.000 0.270 236 F C 0.628 176.386 175.800 -0.069 0.000 0.894 236 F CA 1.262 59.196 58.000 -0.110 0.000 1.128 236 F CB 0.184 39.103 39.000 -0.135 0.000 1.011 236 F HN 0.745 nan 8.300 nan 0.000 0.788 237 H N -0.720 118.265 119.070 -0.143 0.000 3.151 237 H HA 0.340 4.896 4.556 0.000 0.000 0.333 237 H C -3.032 172.195 175.328 -0.169 0.000 1.093 237 H CA -1.779 54.188 56.048 -0.135 0.000 1.342 237 H CB 1.864 31.625 29.762 -0.000 0.000 1.983 237 H HN -0.242 nan 8.280 nan 0.000 0.503 238 P HA 0.105 nan 4.420 nan 0.000 0.266 238 P C -0.668 176.456 177.300 -0.293 0.000 1.193 238 P CA 0.496 63.350 63.100 -0.410 0.000 0.770 238 P CB 0.768 32.197 31.700 -0.452 0.000 0.836 239 D N 1.457 121.796 120.400 -0.101 0.000 3.455 239 D HA 0.357 4.997 4.640 0.000 0.000 0.320 239 D C -0.882 175.389 176.300 -0.048 0.000 1.401 239 D CA -0.461 53.505 54.000 -0.056 0.000 0.982 239 D CB 1.203 42.203 40.800 0.334 0.000 1.397 239 D HN 0.308 nan 8.370 nan 0.000 0.607 240 I N -1.030 119.526 120.570 -0.022 0.000 2.563 240 I HA 0.441 4.611 4.170 0.000 0.000 0.281 240 I C -0.838 175.258 176.117 -0.035 0.000 1.110 240 I CA -0.970 60.246 61.300 -0.139 0.000 1.073 240 I CB 1.365 39.260 38.000 -0.176 0.000 1.215 240 I HN 0.240 nan 8.210 nan 0.000 0.460 241 I N 6.209 126.728 120.570 -0.086 0.000 2.474 241 I HA 0.433 4.603 4.170 0.000 0.000 0.287 241 I C -0.258 175.856 176.117 -0.005 0.000 1.048 241 I CA -0.292 60.994 61.300 -0.024 0.000 1.383 241 I CB 1.275 39.221 38.000 -0.090 0.000 1.412 241 I HN 0.480 nan 8.210 nan 0.000 0.531 242 L N 6.415 127.687 121.223 0.082 0.000 2.393 242 L HA 0.580 4.920 4.340 0.000 0.000 0.260 242 L C -0.594 176.302 176.870 0.043 0.000 1.002 242 L CA -0.668 54.208 54.840 0.060 0.000 0.818 242 L CB 2.300 44.426 42.059 0.111 0.000 1.369 242 L HN 0.455 nan 8.230 nan 0.000 0.412 243 L N 1.409 122.528 121.223 -0.173 0.000 2.331 243 L HA 0.550 4.890 4.340 0.000 0.000 0.268 243 L C -2.246 174.098 176.870 -0.877 0.000 1.015 243 L CA -1.992 52.591 54.840 -0.428 0.000 0.807 243 L CB 1.866 43.679 42.059 -0.410 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 -1.444 0.000 0.762 244 P CB 0.207 31.526 31.700 -0.636 0.000 0.764 245 G N 2.749 110.993 108.800 -0.926 0.000 2.324 245 G HA2 -0.131 3.829 3.960 0.000 0.000 0.292 245 G HA3 -0.131 3.829 3.960 0.000 0.000 0.292 245 G C -0.043 174.286 174.900 -0.952 0.000 1.079 245 G CA -0.218 44.379 45.100 -0.839 0.000 1.026 245 G HN 0.889 nan 8.290 nan 0.000 0.506 246 C N -1.485 117.486 119.300 -0.549 0.000 3.199 246 C HA 0.980 5.440 4.460 0.000 0.000 0.392 246 C C 0.657 175.505 174.990 -0.237 0.000 1.050 246 C CA 0.012 58.765 59.018 -0.442 0.000 1.222 246 C CB 1.658 29.180 27.740 -0.363 0.000 1.595 246 C HN 1.904 nan 8.230 nan 0.000 0.560 247 G N 0.797 109.428 108.800 -0.281 0.000 3.021 247 G HA2 0.965 4.925 3.960 0.000 0.000 0.290 247 G HA3 0.965 4.925 3.960 0.000 0.000 0.290 247 G C -1.035 173.853 174.900 -0.019 0.000 1.291 247 G CA -0.097 44.968 45.100 -0.058 0.000 0.834 247 G HN 2.203 nan 8.290 nan 0.000 0.564 248 V N -1.488 118.518 119.914 0.153 0.000 2.623 248 V HA 0.673 4.793 4.120 0.000 0.000 0.304 248 V C -1.431 174.716 176.094 0.088 0.000 1.054 248 V CA -0.918 61.439 62.300 0.094 0.000 0.882 248 V CB 1.457 33.248 31.823 -0.054 0.000 1.002 248 V HN 0.732 nan 8.190 nan 0.000 0.424 249 D N 2.818 123.250 120.400 0.053 0.000 2.210 249 D HA 0.611 5.251 4.640 0.000 0.000 0.249 249 D C -0.378 175.718 176.300 -0.340 0.000 1.078 249 D CA -0.242 53.731 54.000 -0.046 0.000 0.875 249 D CB 1.272 42.029 40.800 -0.072 0.000 1.175 249 D HN 0.572 nan 8.370 nan 0.000 0.440 250 F N 1.673 121.681 119.950 0.096 0.000 2.802 250 F HA 0.144 4.671 4.527 0.000 0.000 0.346 250 F C 1.630 177.448 175.800 0.030 0.000 1.229 250 F CA -0.370 57.636 58.000 0.009 0.000 1.142 250 F CB 0.936 39.767 39.000 -0.281 0.000 1.146 250 F HN 0.356 nan 8.300 nan 0.000 0.510 251 T N -1.402 113.204 114.554 0.086 0.000 2.904 251 T HA -0.085 4.265 4.350 0.000 0.000 0.267 251 T C 0.907 175.409 174.700 -0.330 0.000 1.059 251 T CA 1.293 63.306 62.100 -0.145 0.000 1.137 251 T CB -0.170 68.466 68.868 -0.385 0.000 0.879 251 T HN 0.252 nan 8.240 nan 0.000 0.467 252 H N 0.274 119.383 119.070 0.065 0.000 2.528 252 H HA 0.599 5.155 4.556 0.000 0.000 0.256 252 H C -0.421 174.948 175.328 0.068 0.000 1.204 252 H CA -0.196 55.838 56.048 -0.022 0.000 0.955 252 H CB 0.359 30.036 29.762 -0.141 0.000 1.817 252 H HN 0.107 nan 8.280 nan 0.000 0.579 253 S N 0.473 116.319 115.700 0.244 0.000 2.566 253 S HA 0.329 4.799 4.470 0.000 0.000 0.273 253 S C 0.487 175.210 174.600 0.204 0.000 1.157 253 S CA -0.703 57.678 58.200 0.303 0.000 0.938 253 S CB 1.280 64.777 63.200 0.495 0.000 1.087 253 S HN 0.442 nan 8.310 nan 0.000 0.474 254 R N 3.329 123.914 120.500 0.141 0.000 2.334 254 R HA 0.303 4.643 4.340 0.000 0.000 0.216 254 R C 0.986 177.236 176.300 -0.084 0.000 0.905 254 R CA 0.106 56.225 56.100 0.032 0.000 1.064 254 R CB -0.075 30.256 30.300 0.051 0.000 1.046 254 R HN 0.573 nan 8.270 nan 0.000 0.508 255 L N -0.004 121.168 121.223 -0.086 0.000 2.610 255 L HA -0.012 4.328 4.340 0.000 0.000 0.232 255 L C 2.080 178.634 176.870 -0.526 0.000 1.149 255 L CA 0.518 55.224 54.840 -0.223 0.000 0.872 255 L CB -0.123 41.854 42.059 -0.137 0.000 0.992 255 L HN 0.142 nan 8.230 nan 0.000 0.447 256 S N 1.175 116.421 115.700 -0.758 0.000 2.377 256 S HA -0.118 4.352 4.470 0.000 0.000 0.223 256 S C 1.775 176.022 174.600 -0.588 0.000 1.030 256 S CA 1.533 59.053 58.200 -1.133 0.000 0.970 256 S CB -0.092 62.283 63.200 -1.374 0.000 0.830 256 S HN 0.717 nan 8.310 nan 0.000 0.473 257 N N 1.772 120.267 118.700 -0.341 0.000 2.244 257 N HA -0.063 4.677 4.740 0.000 0.000 0.183 257 N C 1.613 177.007 175.510 -0.193 0.000 1.016 257 N CA 1.018 53.953 53.050 -0.192 0.000 0.866 257 N CB -0.808 37.617 38.487 -0.102 0.000 0.980 257 N HN 0.370 nan 8.380 nan 0.000 0.430 258 L N 0.306 121.390 121.223 -0.232 0.000 2.046 258 L HA 0.069 4.409 4.340 0.000 0.000 0.208 258 L C 1.879 178.598 176.870 -0.252 0.000 1.077 258 L CA 1.459 56.170 54.840 -0.215 0.000 0.747 258 L CB -0.510 41.413 42.059 -0.228 0.000 0.896 258 L HN 0.261 nan 8.230 nan 0.000 0.432 259 L N -0.236 120.789 121.223 -0.331 0.000 2.291 259 L HA 0.111 4.451 4.340 0.000 0.000 0.214 259 L C 1.392 178.055 176.870 -0.344 0.000 1.120 259 L CA 0.645 55.261 54.840 -0.372 0.000 0.799 259 L CB -0.872 40.941 42.059 -0.410 0.000 0.925 259 L HN 0.585 nan 8.230 nan 0.000 0.446 260 G N 1.144 109.826 108.800 -0.197 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 -0.142 174.754 174.900 -0.006 0.000 1.083 260 G CA -0.384 44.733 45.100 0.027 0.000 0.826 260 G HN 0.287 nan 8.290 nan 0.000 0.493 261 I N 0.563 121.024 120.570 -0.181 0.000 2.563 261 I HA 0.406 4.576 4.170 0.000 0.000 0.276 261 I C 0.524 176.694 176.117 0.089 0.000 1.074 261 I CA -0.659 60.539 61.300 -0.169 0.000 1.124 261 I CB 0.936 38.587 38.000 -0.583 0.000 1.225 261 I HN 0.058 nan 8.210 nan 0.000 0.482 262 R N 3.975 124.571 120.500 0.160 0.000 2.720 262 R HA 0.598 4.938 4.340 0.000 0.000 0.272 262 R C -0.469 175.899 176.300 0.114 0.000 0.991 262 R CA -1.043 55.178 56.100 0.202 0.000 1.010 262 R CB 2.281 32.632 30.300 0.084 0.000 1.141 262 R HN 0.358 nan 8.270 nan 0.000 0.494 263 K N 1.349 121.732 120.400 -0.028 0.000 2.118 263 K HA 0.232 4.552 4.320 0.000 0.000 0.267 263 K C 0.917 177.497 176.600 -0.034 0.000 0.991 263 K CA -0.406 55.815 56.287 -0.110 0.000 0.916 263 K CB 1.362 33.715 32.500 -0.245 0.000 1.041 263 K HN 0.370 nan 8.250 nan 0.000 0.455 264 R N 1.141 121.652 120.500 0.018 0.000 2.237 264 R HA -0.119 4.221 4.340 0.000 0.000 0.219 264 R C 0.172 176.457 176.300 -0.026 0.000 1.080 264 R CA 1.214 57.321 56.100 0.012 0.000 0.995 264 R CB 0.167 30.497 30.300 0.049 0.000 0.875 264 R HN 0.537 nan 8.270 nan 0.000 0.462 265 Q N -0.536 119.245 119.800 -0.032 0.000 3.064 265 Q HA 0.184 4.524 4.340 0.000 0.000 0.258 265 Q C -2.244 173.680 176.000 -0.127 0.000 0.972 265 Q CA -1.514 54.250 55.803 -0.064 0.000 0.761 265 Q CB 1.848 30.600 28.738 0.024 0.000 1.281 265 Q HN -0.013 nan 8.270 nan 0.000 0.455 266 P HA -0.102 nan 4.420 nan 0.000 0.228 266 P C 0.248 177.448 177.300 -0.168 0.000 1.151 266 P CA 0.982 63.935 63.100 -0.246 0.000 0.770 266 P CB 0.126 31.635 31.700 -0.317 0.000 0.786 267 F N -0.790 119.176 119.950 0.027 0.000 2.699 267 F HA -0.005 4.522 4.527 0.000 0.000 0.298 267 F C 1.249 177.058 175.800 0.015 0.000 1.154 267 F CA 0.154 58.170 58.000 0.026 0.000 1.457 267 F CB -0.314 38.700 39.000 0.023 0.000 1.106 267 F HN -0.107 nan 8.300 nan 0.000 0.585 268 Q N 2.029 121.910 119.800 0.135 0.000 2.331 268 Q HA 0.137 4.477 4.340 0.000 0.000 0.257 268 Q C -0.220 175.804 176.000 0.040 0.000 0.957 268 Q CA -0.442 55.403 55.803 0.070 0.000 0.923 268 Q CB 0.954 29.707 28.738 0.025 0.000 1.212 268 Q HN 0.410 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 0.001 0.000 1.015 269 E CA -0.467 55.949 56.400 0.026 0.000 0.906 269 E CB 0.443 30.156 29.700 0.021 0.000 0.979 269 E HN 0.751 nan 8.360 nan 0.000 0.443 270 G N 3.354 112.165 108.800 0.019 0.000 2.491 270 G HA2 -0.170 3.790 3.960 0.000 0.000 0.508 270 G HA3 -0.170 3.790 3.960 0.000 0.000 0.508 270 G C -0.887 174.090 174.900 0.129 0.000 1.143 270 G CA -0.880 44.237 45.100 0.028 0.000 1.277 270 G HN 0.585 nan 8.290 nan 0.000 0.599 271 F N 3.357 123.366 119.950 0.099 0.000 2.894 271 F HA 0.399 4.926 4.527 0.000 0.000 0.310 271 F C 1.297 177.271 175.800 0.290 0.000 1.204 271 F CA -0.786 57.359 58.000 0.242 0.000 1.290 271 F CB 0.069 39.226 39.000 0.262 0.000 1.317 271 F HN 0.242 nan 8.300 nan 0.000 0.545 272 R N 2.252 123.014 120.500 0.437 0.000 2.340 272 R HA 0.402 4.742 4.340 0.000 0.000 0.300 272 R C -0.545 176.080 176.300 0.542 0.000 1.069 272 R CA -0.189 56.137 56.100 0.377 0.000 0.984 272 R CB 1.503 31.908 30.300 0.174 0.000 1.003 272 R HN 0.485 nan 8.270 nan 0.000 0.459 273 I N 2.956 123.855 120.570 0.548 0.000 2.649 273 I HA 0.160 4.330 4.170 0.000 0.000 0.275 273 I C -0.624 175.732 176.117 0.399 0.000 1.153 273 I CA -0.166 61.479 61.300 0.574 0.000 1.069 273 I CB 1.195 39.576 38.000 0.635 0.000 1.227 273 I HN 0.578 nan 8.210 nan 0.000 0.505 274 T N 4.102 118.861 114.554 0.341 0.000 2.771 274 T HA 0.036 4.386 4.350 0.000 0.000 0.290 274 T C 0.609 175.449 174.700 0.234 0.000 1.005 274 T CA -0.001 62.250 62.100 0.253 0.000 0.944 274 T CB 0.702 69.701 68.868 0.220 0.000 1.147 274 T HN 0.567 nan 8.240 nan 0.000 0.534 275 Y N 0.157 120.474 120.300 0.029 0.000 2.314 275 Y HA -0.029 4.521 4.550 0.000 0.000 0.293 275 Y C 1.977 177.889 175.900 0.021 0.000 1.129 275 Y CA 1.402 59.503 58.100 0.001 0.000 1.201 275 Y CB -0.281 38.129 38.460 -0.083 0.000 0.999 275 Y HN 0.664 nan 8.280 nan 0.000 0.541 276 D N 0.025 120.472 120.400 0.077 0.000 2.264 276 D HA -0.154 4.486 4.640 0.000 0.000 0.208 276 D C 1.351 177.636 176.300 -0.024 0.000 0.966 276 D CA 1.451 55.440 54.000 -0.018 0.000 0.864 276 D CB -0.053 40.786 40.800 0.065 0.000 0.933 276 D HN 0.403 nan 8.370 nan 0.000 0.499 277 D N -0.560 119.878 120.400 0.062 0.000 2.348 277 D HA 0.029 4.669 4.640 0.000 0.000 0.211 277 D C 0.864 177.222 176.300 0.097 0.000 0.998 277 D CA 0.201 54.282 54.000 0.135 0.000 0.873 277 D CB 0.367 41.352 40.800 0.308 0.000 0.925 277 D HN 0.296 nan 8.370 nan 0.000 0.524 278 L N 1.577 122.798 121.223 -0.003 0.000 2.888 278 L HA 0.160 4.500 4.340 0.000 0.000 0.237 278 L C 0.746 177.527 176.870 -0.147 0.000 1.288 278 L CA -0.200 54.611 54.840 -0.049 0.000 1.110 278 L CB -0.204 41.843 42.059 -0.021 0.000 1.441 278 L HN -0.141 nan 8.230 nan 0.000 0.474 279 E N 1.009 121.131 120.200 -0.131 0.000 2.384 279 E HA 0.205 4.555 4.350 0.000 0.000 0.266 279 E C 0.904 177.421 176.600 -0.137 0.000 1.012 279 E CA 0.630 56.941 56.400 -0.148 0.000 0.901 279 E CB 0.548 30.188 29.700 -0.101 0.000 0.967 279 E HN 0.409 nan 8.360 nan 0.000 0.435 280 G N 2.832 111.533 108.800 -0.163 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 0.253 175.027 174.900 -0.210 0.000 1.085 280 G CA -0.009 44.986 45.100 -0.174 0.000 0.845 280 G HN 0.893 nan 8.290 nan 0.000 0.494 281 G N -0.391 108.260 108.800 -0.249 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 -0.050 174.682 174.900 -0.279 0.000 0.756 281 G CA -0.330 44.624 45.100 -0.243 0.000 0.682 281 G HN 0.377 nan 8.290 nan 0.000 0.405 282 N N 1.220 119.662 118.700 -0.429 0.000 2.483 282 N HA 0.108 4.848 4.740 0.000 0.000 0.264 282 N C 0.323 175.636 175.510 -0.328 0.000 1.197 282 N CA 0.163 52.977 53.050 -0.393 0.000 0.927 282 N CB 1.649 39.778 38.487 -0.597 0.000 1.065 282 N HN 0.202 nan 8.380 nan 0.000 0.461 283 I N 3.494 123.996 120.570 -0.113 0.000 2.505 283 I HA 0.054 4.224 4.170 0.000 0.000 0.287 283 I C -1.889 174.341 176.117 0.187 0.000 1.104 283 I CA -1.492 59.780 61.300 -0.047 0.000 1.387 283 I CB 0.255 38.135 38.000 -0.200 0.000 1.404 283 I HN 0.146 nan 8.210 nan 0.000 0.528 284 P HA 0.038 nan 4.420 nan 0.000 0.267 284 P C -0.305 177.249 177.300 0.423 0.000 1.209 284 P CA -0.047 63.332 63.100 0.465 0.000 0.763 284 P CB 0.658 32.611 31.700 0.421 0.000 0.816 285 A N 4.493 127.521 122.820 0.346 0.000 2.406 285 A HA 0.233 4.553 4.320 0.000 0.000 0.243 285 A C 0.300 177.988 177.584 0.173 0.000 1.082 285 A CA -0.233 51.981 52.037 0.295 0.000 0.786 285 A CB -0.269 18.883 19.000 0.254 0.000 1.029 285 A HN 0.504 nan 8.150 nan 0.000 0.495 286 L N -0.002 121.290 121.223 0.114 0.000 2.475 286 L HA 0.301 4.641 4.340 0.000 0.000 0.253 286 L C 0.103 176.970 176.870 -0.005 0.000 1.198 286 L CA -0.564 54.256 54.840 -0.033 0.000 0.814 286 L CB 0.364 42.389 42.059 -0.057 0.000 1.134 286 L HN 0.688 nan 8.230 nan 0.000 0.478 287 L N 0.701 121.895 121.223 -0.049 0.000 2.309 287 L HA 0.292 4.632 4.340 0.000 0.000 0.282 287 L C -0.249 176.597 176.870 -0.040 0.000 1.036 287 L CA -0.185 54.618 54.840 -0.060 0.000 0.806 287 L CB 1.194 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 -0.025 4.615 4.640 0.000 0.000 0.265 288 D C 0.871 177.193 176.300 0.036 0.000 1.334 288 D CA 0.355 54.354 54.000 -0.002 0.000 0.984 288 D CB 0.906 41.708 40.800 0.004 0.000 1.077 288 D HN 0.475 nan 8.370 nan 0.000 0.514 289 V N 3.997 123.933 119.914 0.036 0.000 2.407 289 V HA -0.128 3.992 4.120 0.000 0.000 0.245 289 V C 1.410 177.561 176.094 0.094 0.000 1.041 289 V CA 1.410 63.758 62.300 0.080 0.000 1.040 289 V CB -0.035 31.820 31.823 0.053 0.000 0.671 289 V HN 0.470 nan 8.190 nan 0.000 0.455 290 D N -0.057 120.375 120.400 0.054 0.000 2.378 290 D HA -0.002 4.638 4.640 0.000 0.000 0.222 290 D C 1.716 178.038 176.300 0.038 0.000 0.980 290 D CA 1.234 55.258 54.000 0.040 0.000 0.907 290 D CB 0.425 41.239 40.800 0.023 0.000 0.899 290 D HN 0.592 nan 8.370 nan 0.000 0.527 291 A N -0.606 122.249 122.820 0.058 0.000 2.108 291 A HA -0.034 4.286 4.320 0.000 0.000 0.206 291 A C 1.835 179.469 177.584 0.084 0.000 1.212 291 A CA -0.114 51.954 52.037 0.053 0.000 0.843 291 A CB -0.259 18.767 19.000 0.044 0.000 0.902 291 A HN 0.176 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 -0.161 4.389 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 2.333 60.425 58.100 -0.013 0.000 1.147 292 Y CB -0.264 38.187 38.460 -0.015 0.000 0.987 292 Y HN 0.382 nan 8.280 nan 0.000 0.509 293 Q N -0.539 119.186 119.800 -0.125 0.000 2.245 293 Q HA 0.005 4.345 4.340 0.000 0.000 0.201 293 Q C 2.394 178.315 176.000 -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 28.574 28.738 -0.064 0.000 0.945 293 Q HN 0.571 nan 8.270 nan 0.000 0.461 294 A N 0.554 123.333 122.820 -0.068 0.000 1.873 294 A HA -0.161 4.159 4.320 0.000 0.000 0.215 294 A C 2.219 179.767 177.584 -0.059 0.000 1.186 294 A CA 1.616 53.625 52.037 -0.047 0.000 0.616 294 A CB -0.670 18.319 19.000 -0.018 0.000 0.823 294 A HN 0.259 nan 8.150 nan 0.000 0.442 295 S N -0.958 114.703 115.700 -0.064 0.000 2.356 295 S HA -0.059 4.411 4.470 0.000 0.000 0.223 295 S C 1.092 175.641 174.600 -0.086 0.000 1.032 295 S CA 0.944 59.109 58.200 -0.059 0.000 1.005 295 S CB -0.652 62.523 63.200 -0.041 0.000 0.867 295 S HN 0.414 nan 8.310 nan 0.000 0.449 376 K N 0.710 121.133 120.400 0.037 0.000 2.527 376 K HA 0.313 4.633 4.320 0.000 0.000 0.260 376 K C -2.223 174.426 176.600 0.082 0.000 0.937 376 K CA -1.793 54.539 56.287 0.075 0.000 0.826 376 K CB 2.035 34.617 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 1.574 64.724 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 -1.941 118.013 119.914 0.068 0.000 0.811 378 V HA -0.446 3.674 4.120 0.000 0.000 0.097 378 V C 1.867 177.928 176.094 -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 29.586 31.823 -0.052 0.000 0.563 378 V HN 0.102 nan 8.190 nan 0.000 0.469 379 I N 0.602 121.149 120.570 -0.038 0.000 2.236 379 I HA -0.200 3.970 4.170 0.000 0.000 0.249 379 I C 1.696 177.791 176.117 -0.036 0.000 1.102 379 I CA 1.924 63.198 61.300 -0.043 0.000 1.365 379 I CB -0.596 37.385 38.000 -0.031 0.000 1.051 379 I HN 0.502 nan 8.210 nan 0.000 0.420 380 K N 3.387 123.774 120.400 -0.021 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 -0.021 0.000 1.068 380 K CA -1.144 55.134 56.287 -0.016 0.000 1.039 380 K CB -0.027 32.469 32.500 -0.006 0.000 0.924 380 K HN 0.124 nan 8.250 nan 0.000 0.468 381 P HA 0.070 nan 4.420 nan 0.000 0.278 381 P C -0.768 176.517 177.300 -0.025 0.000 1.266 381 P CA -0.766 62.329 63.100 -0.008 0.000 0.807 381 P CB 0.718 32.428 31.700 0.016 0.000 1.094 382 L N 1.287 122.491 121.223 -0.033 0.000 2.315 382 L HA 0.181 4.521 4.340 0.000 0.000 0.283 382 L C 1.092 177.820 176.870 -0.236 0.000 1.089 382 L CA 0.849 55.617 54.840 -0.119 0.000 0.833 382 L CB -0.292 41.698 42.059 -0.115 0.000 1.170 382 L HN 0.359 nan 8.230 nan 0.000 0.442 383 T N 2.804 117.229 114.554 -0.215 0.000 2.815 383 T HA 0.138 4.488 4.350 0.000 0.000 0.244 383 T C 0.465 174.949 174.700 -0.359 0.000 1.040 383 T CA 0.457 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 0.429 4.779 4.350 0.000 0.000 0.253 384 E C -0.420 176.054 176.600 -0.211 0.000 1.151 384 E CA -0.696 55.582 56.400 -0.204 0.000 0.972 384 E CB 0.821 30.464 29.700 -0.095 0.000 1.247 384 E HN 0.478 nan 8.360 nan 0.000 0.519 385 D N -1.171 119.166 120.400 -0.105 0.000 3.650 385 D HA 0.073 4.713 4.640 0.000 0.000 0.341 385 D C -0.798 175.503 176.300 0.000 0.000 1.479 385 D CA -0.529 53.444 54.000 -0.045 0.000 0.963 385 D CB 0.110 40.909 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 0.031 0.000 2.549 386 S HA 0.216 4.686 4.470 0.000 0.000 0.279 386 S C 0.433 175.059 174.600 0.043 0.000 1.321 386 S CA 0.138 58.360 58.200 0.036 0.000 1.054 386 S CB 0.455 63.683 63.200 0.047 0.000 0.899 386 S HN 0.530 nan 8.310 nan 0.000 0.497 387 K N 0.900 121.320 120.400 0.034 0.000 3.610 387 K HA -0.189 4.131 4.320 0.000 0.000 0.283 387 K C -0.650 175.968 176.600 0.029 0.000 1.210 387 K CA 1.087 57.396 56.287 0.038 0.000 1.026 387 K CB -1.117 31.416 32.500 0.055 0.000 1.295 387 K HN 0.796 nan 8.250 nan 0.000 0.468 388 K N 0.022 120.434 120.400 0.020 0.000 6.568 388 K HA -0.181 4.139 4.320 0.000 0.000 0.743 388 K C -1.042 175.566 176.600 0.013 0.000 1.943 388 K CA 0.996 57.287 56.287 0.006 0.000 1.677 388 K CB -0.527 31.974 32.500 0.002 0.000 1.940 388 K HN 0.344 nan 8.250 nan 0.000 0.318 389 R N 1.633 122.143 120.500 0.017 0.000 2.631 389 R HA 0.150 4.490 4.340 0.000 0.000 0.289 389 R C -0.551 175.792 176.300 0.071 0.000 1.303 389 R CA -0.668 55.456 56.100 0.040 0.000 0.989 389 R CB 1.604 31.935 30.300 0.052 0.000 1.208 389 R HN 0.576 nan 8.270 nan 0.000 0.461 390 S N 1.899 117.629 115.700 0.050 0.000 2.537 390 S HA 0.027 4.497 4.470 0.000 0.000 0.286 390 S C 0.725 175.466 174.600 0.235 0.000 1.299 390 S CA -0.422 57.817 58.200 0.065 0.000 1.067 390 S CB 0.367 63.588 63.200 0.035 0.000 0.864 390 S HN 0.443 nan 8.310 nan 0.000 0.494 391 Y N 1.484 121.833 120.300 0.081 0.000 2.632 391 Y HA 0.075 4.625 4.550 0.000 0.000 0.301 391 Y C 1.131 177.121 175.900 0.151 0.000 1.172 391 Y CA -0.349 57.841 58.100 0.150 0.000 1.328 391 Y CB -1.435 37.117 38.460 0.153 0.000 1.016 391 Y HN 0.761 nan 8.280 nan 0.000 0.529 392 N N 0.307 119.135 118.700 0.214 0.000 2.699 392 N HA -0.190 4.550 4.740 0.000 0.000 0.257 392 N C -0.906 174.669 175.510 0.108 0.000 1.077 392 N CA 0.349 53.456 53.050 0.095 0.000 0.702 392 N CB -1.384 37.091 38.487 -0.020 0.000 0.886 392 N HN 0.274 nan 8.380 nan 0.000 0.549 393 L N 1.489 122.784 121.223 0.119 0.000 2.426 393 L HA 0.202 4.542 4.340 0.000 0.000 0.271 393 L C 2.496 179.417 176.870 0.084 0.000 1.169 393 L CA -0.455 54.456 54.840 0.118 0.000 0.836 393 L CB 0.429 42.547 42.059 0.099 0.000 1.112 393 L HN 0.340 nan 8.230 nan 0.000 0.465 394 I N -0.619 120.010 120.570 0.098 0.000 2.335 394 I HA -0.131 4.039 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 0.765 62.114 61.300 0.082 0.000 1.402 394 I CB -0.261 37.803 38.000 0.107 0.000 1.069 394 I HN 0.695 nan 8.210 nan 0.000 0.424 395 S N -0.354 115.381 115.700 0.058 0.000 2.661 395 S HA 0.335 4.805 4.470 0.000 0.000 0.268 395 S C -0.010 174.609 174.600 0.032 0.000 1.162 395 S CA -0.821 57.403 58.200 0.040 0.000 0.817 395 S CB 1.042 64.264 63.200 0.037 0.000 1.141 395 S HN 0.143 nan 8.310 nan 0.000 0.477 396 N N 0.660 119.373 118.700 0.021 0.000 2.467 396 N HA 0.074 4.814 4.740 0.000 0.000 0.184 396 N C -0.052 175.463 175.510 0.007 0.000 1.106 396 N CA 0.672 53.730 53.050 0.013 0.000 0.892 396 N CB -0.057 38.435 38.487 0.009 0.000 0.969 396 N HN 0.515 nan 8.380 nan 0.000 0.454 397 D N -0.065 120.340 120.400 0.008 0.000 2.615 397 D HA 0.093 4.733 4.640 0.000 0.000 0.259 397 D C 0.468 176.759 176.300 -0.014 0.000 0.999 397 D CA 0.306 54.305 54.000 -0.002 0.000 0.938 397 D CB 0.292 41.093 40.800 0.001 0.000 1.121 397 D HN -0.081 nan 8.370 nan 0.000 0.487 398 S N 0.157 115.853 115.700 -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 -0.065 0.000 1.336 398 S CA 0.235 58.414 58.200 -0.034 0.000 0.993 398 S CB 1.317 64.525 63.200 0.013 0.000 0.923 398 S HN 0.337 nan 8.310 nan 0.000 0.567 399 T N -1.388 113.053 114.554 -0.189 0.000 3.040 399 T HA 0.279 4.629 4.350 0.000 0.000 0.252 399 T C 0.449 175.077 174.700 -0.120 0.000 1.064 399 T CA 0.050 62.024 62.100 -0.210 0.000 1.110 399 T CB -0.285 68.383 68.868 -0.333 0.000 0.921 399 T HN 0.395 nan 8.240 nan 0.000 0.480 400 F N 3.157 123.164 119.950 0.095 0.000 2.403 400 F HA 0.468 4.995 4.527 0.000 0.000 0.320 400 F C 1.552 177.413 175.800 0.101 0.000 1.176 400 F CA -0.934 57.120 58.000 0.090 0.000 1.206 400 F CB 0.810 39.842 39.000 0.054 0.000 1.235 400 F HN 0.079 nan 8.300 nan 0.000 0.565 401 T N -2.101 112.659 114.554 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 0.182 0.000 0.995 401 T CA -0.891 61.359 62.100 0.250 0.000 0.966 401 T CB 1.225 70.272 68.868 0.298 0.000 1.237 401 T HN 0.604 nan 8.240 nan 0.000 0.591 402 Q N -0.597 119.267 119.800 0.106 0.000 2.228 402 Q HA 0.164 4.504 4.340 0.000 0.000 0.211 402 Q C -1.024 174.962 176.000 -0.023 0.000 0.890 402 Q CA -0.017 55.810 55.803 0.041 0.000 0.953 402 Q CB -0.133 28.574 28.738 -0.052 0.000 1.053 402 Q HN 0.588 nan 8.270 nan 0.000 0.471 403 Y N 0.777 121.095 120.300 0.030 0.000 2.700 403 Y HA 0.244 4.794 4.550 0.000 0.000 0.333 403 Y C 0.048 175.913 175.900 -0.058 0.000 1.036 403 Y CA -0.888 57.187 58.100 -0.041 0.000 1.287 403 Y CB 0.458 38.822 38.460 -0.161 0.000 1.132 403 Y HN -0.104 nan 8.280 nan 0.000 0.510 404 R N 1.754 122.351 120.500 0.161 0.000 2.347 404 R HA 0.208 4.548 4.340 0.000 0.000 0.304 404 R C -0.108 176.219 176.300 0.045 0.000 1.072 404 R CA -0.143 55.984 56.100 0.045 0.000 0.980 404 R CB 0.870 31.157 30.300 -0.022 0.000 0.986 404 R HN 0.409 nan 8.270 nan 0.000 0.448 405 S N 1.984 117.681 115.700 -0.005 0.000 2.549 405 S HA 0.232 4.702 4.470 0.000 0.000 0.297 405 S C 0.201 174.887 174.600 0.143 0.000 1.115 405 S CA -0.784 57.445 58.200 0.050 0.000 1.059 405 S CB 0.530 63.731 63.200 0.001 0.000 1.046 405 S HN 0.768 nan 8.310 nan 0.000 0.506 406 W N 3.908 125.247 121.300 0.064 0.000 2.481 406 W HA 0.043 4.703 4.660 0.000 0.000 0.293 406 W C 1.505 178.121 176.519 0.161 0.000 1.201 406 W CA 0.741 58.141 57.345 0.092 0.000 1.328 406 W CB -0.411 29.104 29.460 0.090 0.000 1.112 406 W HN 0.950 nan 8.180 nan 0.000 0.546 407 Y N 0.783 121.257 120.300 0.289 0.000 2.224 407 Y HA -0.173 4.377 4.550 0.000 0.000 0.289 407 Y C 2.085 178.008 175.900 0.039 0.000 1.146 407 Y CA 2.034 60.225 58.100 0.151 0.000 1.182 407 Y CB -0.509 38.114 38.460 0.272 0.000 0.983 407 Y HN -0.098 nan 8.280 nan 0.000 0.524 408 L N -1.191 120.099 121.223 0.111 0.000 2.240 408 L HA -0.049 4.291 4.340 0.000 0.000 0.211 408 L C 2.441 179.274 176.870 -0.063 0.000 1.106 408 L CA 0.820 55.677 54.840 0.027 0.000 0.793 408 L CB -0.647 41.382 42.059 -0.049 0.000 0.927 408 L HN 0.213 nan 8.230 nan 0.000 0.446 409 A N -1.324 121.406 122.820 -0.150 0.000 2.169 409 A HA -0.138 4.182 4.320 0.000 0.000 0.212 409 A C 1.879 179.285 177.584 -0.297 0.000 1.153 409 A CA 0.469 52.379 52.037 -0.213 0.000 0.756 409 A CB -0.311 18.563 19.000 -0.211 0.000 0.813 409 A HN 0.390 nan 8.150 nan 0.000 0.471 410 Y N 2.204 122.181 120.300 -0.538 0.000 2.256 410 Y HA -0.103 4.447 4.550 0.000 0.000 0.267 410 Y C 1.829 177.472 175.900 -0.428 0.000 1.069 410 Y CA 2.040 59.782 58.100 -0.597 0.000 1.070 410 Y CB -0.239 37.718 38.460 -0.839 0.000 1.020 410 Y HN 0.458 nan 8.280 nan 0.000 0.476 411 N N -1.600 116.904 118.700 -0.327 0.000 2.322 411 N HA -0.033 4.707 4.740 0.000 0.000 0.194 411 N C 0.225 175.413 175.510 -0.536 0.000 1.126 411 N CA 0.675 53.448 53.050 -0.462 0.000 0.845 411 N CB -0.670 37.589 38.487 -0.381 0.000 0.976 411 N HN 0.490 nan 8.380 nan 0.000 0.475 412 Y N -0.703 119.451 120.300 -0.244 0.000 2.430 412 Y HA 0.447 4.997 4.550 0.000 0.000 0.254 412 Y C 1.802 177.587 175.900 -0.190 0.000 1.088 412 Y CA -0.363 57.619 58.100 -0.197 0.000 1.267 412 Y CB 0.613 38.956 38.460 -0.195 0.000 1.204 412 Y HN 0.181 nan 8.280 nan 0.000 0.515 413 G N -0.585 108.160 108.800 -0.092 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 -0.990 173.836 174.900 -0.124 0.000 1.439 413 G CA -0.310 44.721 45.100 -0.114 0.000 1.056 413 G HN -0.048 nan 8.290 nan 0.000 0.555 414 D N 0.112 120.443 120.400 -0.115 0.000 2.347 414 D HA 0.313 4.953 4.640 0.000 0.000 0.235 414 D C -1.595 174.628 176.300 -0.128 0.000 1.149 414 D CA -1.519 52.419 54.000 -0.102 0.000 0.850 414 D CB 1.707 42.465 40.800 -0.071 0.000 1.061 414 D HN -0.126 nan 8.370 nan 0.000 0.487 415 P HA 0.010 nan 4.420 nan 0.000 0.244 415 P C 0.632 177.860 177.300 -0.119 0.000 1.211 415 P CA 0.713 63.706 63.100 -0.178 0.000 0.760 415 P CB 0.364 31.947 31.700 -0.195 0.000 0.961 416 Q N -2.002 117.748 119.800 -0.083 0.000 2.378 416 Q HA 0.102 4.441 4.340 0.000 0.000 0.229 416 Q C 0.706 176.687 176.000 -0.031 0.000 0.882 416 Q CA 1.151 56.922 55.803 -0.053 0.000 0.936 416 Q CB 0.571 29.283 28.738 -0.044 0.000 1.092 416 Q HN 0.277 nan 8.270 nan 0.000 0.535 417 T N -3.608 110.928 114.554 -0.030 0.000 3.328 417 T HA 0.284 4.634 4.350 0.000 0.000 0.305 417 T C 0.568 175.274 174.700 0.010 0.000 0.939 417 T CA 0.013 62.111 62.100 -0.004 0.000 0.950 417 T CB 0.640 69.502 68.868 -0.010 0.000 1.182 417 T HN 0.140 nan 8.240 nan 0.000 0.545 418 G N 1.374 110.161 108.800 -0.021 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 0.641 175.554 174.900 0.022 0.000 1.458 418 G CA -0.569 44.514 45.100 -0.028 0.000 1.062 418 G HN 0.148 nan 8.290 nan 0.000 0.566 419 I N -0.535 119.993 120.570 -0.069 0.000 2.617 419 I HA 0.104 4.274 4.170 0.000 0.000 0.256 419 I C 2.501 178.457 176.117 -0.268 0.000 1.167 419 I CA 0.516 61.725 61.300 -0.151 0.000 1.469 419 I CB -0.068 37.782 38.000 -0.250 0.000 1.098 419 I HN 0.416 nan 8.210 nan 0.000 0.436 420 R N -0.680 119.652 120.500 -0.279 0.000 2.369 420 R HA -0.072 4.268 4.340 0.000 0.000 0.200 420 R C 2.030 178.223 176.300 -0.178 0.000 1.046 420 R CA 0.824 56.708 56.100 -0.360 0.000 1.057 420 R CB -0.129 29.805 30.300 -0.609 0.000 0.888 420 R HN 0.306 nan 8.270 nan 0.000 0.474 421 S N -0.368 115.306 115.700 -0.042 0.000 2.456 421 S HA -0.001 4.469 4.470 0.000 0.000 0.224 421 S C 1.028 175.744 174.600 0.193 0.000 1.035 421 S CA 0.379 58.627 58.200 0.080 0.000 0.940 421 S CB 0.100 63.390 63.200 0.149 0.000 0.799 421 S HN 0.682 nan 8.310 nan 0.000 0.508 422 W N 2.076 123.373 121.300 -0.006 0.000 2.714 422 W HA 0.361 5.021 4.660 0.000 0.000 0.353 422 W C 0.151 176.686 176.519 0.027 0.000 0.999 422 W CA 0.311 57.653 57.345 -0.006 0.000 1.629 422 W CB -1.329 28.115 29.460 -0.025 0.000 1.106 422 W HN 0.230 nan 8.180 nan 0.000 0.545 423 T N 0.156 114.569 114.554 -0.235 0.000 2.844 423 T HA 0.821 5.171 4.350 0.000 0.000 0.274 423 T C -0.672 174.094 174.700 0.111 0.000 0.991 423 T CA -0.503 61.528 62.100 -0.115 0.000 0.983 423 T CB 2.256 71.073 68.868 -0.086 0.000 1.310 423 T HN 0.047 nan 8.240 nan 0.000 0.596 424 L N 0.065 121.417 121.223 0.215 0.000 2.611 424 L HA 0.360 4.700 4.340 0.000 0.000 0.260 424 L C -1.185 175.747 176.870 0.104 0.000 0.924 424 L CA -0.829 54.133 54.840 0.203 0.000 0.901 424 L CB 2.251 44.376 42.059 0.110 0.000 1.369 424 L HN 0.584 nan 8.230 nan 0.000 0.415 425 L N 2.912 124.054 121.223 -0.134 0.000 2.401 425 L HA 0.283 4.623 4.340 0.000 0.000 0.283 425 L C -0.253 176.526 176.870 -0.152 0.000 1.151 425 L CA 0.155 54.812 54.840 -0.306 0.000 0.942 425 L CB 0.130 41.726 42.059 -0.772 0.000 1.283 425 L HN 0.642 nan 8.230 nan 0.000 0.442 426 C N 0.672 119.937 119.300 -0.058 0.000 2.354 426 C HA 0.463 4.923 4.460 0.000 0.000 0.381 426 C C 0.892 175.888 174.990 0.011 0.000 1.240 426 C CA -0.649 58.357 59.018 -0.021 0.000 2.089 426 C CB 1.529 29.274 27.740 0.009 0.000 2.234 426 C HN 0.592 nan 8.230 nan 0.000 0.544 427 T N 3.074 117.639 114.554 0.017 0.000 2.901 427 T HA 0.119 4.469 4.350 0.000 0.000 0.301 427 T C -1.496 173.232 174.700 0.046 0.000 1.012 427 T CA -0.176 61.948 62.100 0.040 0.000 1.135 427 T CB 0.705 69.577 68.868 0.005 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 -0.109 177.154 177.300 -0.062 0.000 1.172 428 P CA 1.143 64.226 63.100 -0.030 0.000 0.925 428 P CB -0.087 31.571 31.700 -0.070 0.000 0.793 429 D N -3.098 117.265 120.400 -0.061 0.000 5.070 429 D HA -0.113 4.527 4.640 0.000 0.000 0.239 429 D C 0.806 177.058 176.300 -0.080 0.000 1.194 429 D CA 0.425 54.386 54.000 -0.066 0.000 1.284 429 D CB -0.193 40.576 40.800 -0.052 0.000 0.729 429 D HN -0.004 nan 8.370 nan 0.000 0.365 430 V N 1.183 121.048 119.914 -0.082 0.000 2.453 430 V HA -0.181 3.939 4.120 0.000 0.000 0.247 430 V C 2.378 178.438 176.094 -0.057 0.000 1.048 430 V CA 1.990 64.243 62.300 -0.079 0.000 1.049 430 V CB -0.919 30.859 31.823 -0.074 0.000 0.672 430 V HN 0.770 nan 8.190 nan 0.000 0.457 431 T N -4.269 110.260 114.554 -0.041 0.000 2.996 431 T HA -0.215 4.135 4.350 0.000 0.000 0.271 431 T C 1.444 176.128 174.700 -0.027 0.000 1.126 431 T CA 1.117 63.205 62.100 -0.021 0.000 1.103 431 T CB -0.762 68.104 68.868 -0.003 0.000 0.870 431 T HN 0.772 nan 8.240 nan 0.000 0.528 432 C N -0.900 118.373 119.300 -0.045 0.000 5.890 432 C HA 0.054 4.514 4.460 0.000 0.000 0.325 432 C C 1.262 176.234 174.990 -0.031 0.000 2.410 432 C CA 0.525 59.515 59.018 -0.047 0.000 2.174 432 C CB -1.555 26.164 27.740 -0.036 0.000 3.214 432 C HN 1.301 nan 8.230 nan 0.000 0.279 433 G N -1.381 107.409 108.800 -0.016 0.000 2.356 433 G HA2 0.496 4.456 3.960 0.000 0.000 0.294 433 G HA3 0.496 4.456 3.960 0.000 0.000 0.294 433 G C -0.621 174.282 174.900 0.004 0.000 1.423 433 G CA 0.818 45.915 45.100 -0.005 0.000 0.806 433 G HN 0.980 nan 8.290 nan 0.000 0.527 434 S N 0.252 115.958 115.700 0.009 0.000 2.979 434 S HA 0.302 4.772 4.470 0.000 0.000 0.210 434 S C -0.032 174.582 174.600 0.022 0.000 1.364 434 S CA -0.399 57.811 58.200 0.017 0.000 1.208 434 S CB -0.372 62.834 63.200 0.011 0.000 1.167 434 S HN 0.379 nan 8.310 nan 0.000 0.519 435 E N 2.166 122.378 120.200 0.021 0.000 2.351 435 E HA 0.022 4.372 4.350 0.000 0.000 0.266 435 E C -0.023 176.580 176.600 0.005 0.000 1.031 435 E CA 0.142 56.550 56.400 0.015 0.000 0.911 435 E CB 0.698 30.405 29.700 0.013 0.000 0.986 435 E HN 0.642 nan 8.360 nan 0.000 0.446 436 Q N 2.400 122.180 119.800 -0.034 0.000 2.256 436 Q HA 0.281 4.621 4.340 0.000 0.000 0.254 436 Q C -0.047 175.835 176.000 -0.195 0.000 0.916 436 Q CA -0.658 55.100 55.803 -0.075 0.000 0.932 436 Q CB 1.129 29.819 28.738 -0.081 0.000 1.207 436 Q HN 0.439 nan 8.270 nan 0.000 0.426 437 V N 1.802 121.660 119.914 -0.093 0.000 3.385 437 V HA 0.392 4.512 4.120 0.000 0.000 0.301 437 V C -0.877 175.114 176.094 -0.172 0.000 1.082 437 V CA -0.412 61.832 62.300 -0.094 0.000 1.085 437 V CB 0.382 32.220 31.823 0.024 0.000 1.152 437 V HN 0.681 nan 8.190 nan 0.000 0.465 438 Y N -0.613 119.742 120.300 0.091 0.000 2.485 438 Y HA 0.677 5.227 4.550 0.000 0.000 0.345 438 Y C -0.507 175.403 175.900 0.017 0.000 0.998 438 Y CA -0.703 57.469 58.100 0.120 0.000 1.059 438 Y CB 1.845 40.360 38.460 0.091 0.000 1.234 438 Y HN 0.777 nan 8.280 nan 0.000 0.461 439 W N 1.175 122.582 121.300 0.177 0.000 2.719 439 W HA 0.717 5.377 4.660 0.000 0.000 0.352 439 W C -0.729 175.764 176.519 -0.042 0.000 1.085 439 W CA -0.425 56.942 57.345 0.036 0.000 1.187 439 W CB 2.160 31.587 29.460 -0.056 0.000 1.417 439 W HN 0.477 nan 8.180 nan 0.000 0.557 440 S N 0.936 116.729 115.700 0.153 0.000 2.552 440 S HA 0.771 5.241 4.470 0.000 0.000 0.272 440 S C -1.636 172.918 174.600 -0.077 0.000 1.150 440 S CA -1.044 57.145 58.200 -0.018 0.000 0.849 440 S CB 1.043 64.195 63.200 -0.080 0.000 1.113 440 S HN 0.453 nan 8.310 nan 0.000 0.458 441 L N 1.707 122.845 121.223 -0.142 0.000 2.492 441 L HA 0.357 4.697 4.340 0.000 0.000 0.259 441 L C -2.415 174.332 176.870 -0.204 0.000 1.229 441 L CA -1.536 53.202 54.840 -0.170 0.000 0.903 441 L CB 2.012 44.011 42.059 -0.099 0.000 1.114 441 L HN 0.449 nan 8.230 nan 0.000 0.494 442 P HA -0.136 nan 4.420 nan 0.000 0.214 442 P C 0.367 177.563 177.300 -0.173 0.000 1.163 442 P CA 1.318 64.253 63.100 -0.275 0.000 0.883 442 P CB 0.257 31.670 31.700 -0.478 0.000 0.788 443 D N -2.430 117.864 120.400 -0.176 0.000 2.332 443 D HA 0.085 4.725 4.640 0.000 0.000 0.244 443 D C 1.359 177.604 176.300 -0.092 0.000 1.136 443 D CA 0.465 54.397 54.000 -0.114 0.000 0.884 443 D CB -0.191 40.544 40.800 -0.109 0.000 0.906 443 D HN 0.168 nan 8.370 nan 0.000 0.520 444 M N -1.148 118.396 119.600 -0.093 0.000 1.778 444 M HA 0.137 4.617 4.480 0.000 0.000 0.187 444 M C -0.974 175.292 176.300 -0.056 0.000 1.383 444 M CA -0.020 55.234 55.300 -0.076 0.000 0.883 444 M CB 0.762 33.311 32.600 -0.086 0.000 1.599 444 M HN -0.179 nan 8.290 nan 0.000 0.592 445 M N 2.671 122.234 119.600 -0.062 0.000 2.216 445 M HA 0.336 4.816 4.480 0.000 0.000 0.356 445 M C -0.289 175.994 176.300 -0.029 0.000 1.205 445 M CA 0.100 55.376 55.300 -0.039 0.000 1.122 445 M CB 0.737 33.305 32.600 -0.053 0.000 1.571 445 M HN 0.290 nan 8.290 nan 0.000 0.464 446 Q N 1.238 121.040 119.800 0.003 0.000 2.474 446 Q HA 0.039 4.379 4.340 0.000 0.000 0.256 446 Q C -0.547 175.462 176.000 0.016 0.000 1.048 446 Q CA -0.017 55.795 55.803 0.015 0.000 0.922 446 Q CB 0.605 29.363 28.738 0.034 0.000 1.288 446 Q HN 0.454 nan 8.270 nan 0.000 0.484 447 D N 3.160 123.581 120.400 0.035 0.000 2.412 447 D HA 0.060 4.700 4.640 0.000 0.000 0.257 447 D C -2.190 174.184 176.300 0.123 0.000 1.217 447 D CA -0.777 53.269 54.000 0.077 0.000 0.897 447 D CB 0.364 41.225 40.800 0.102 0.000 1.132 447 D HN 0.135 nan 8.370 nan 0.000 0.493 448 P HA -0.016 nan 4.420 nan 0.000 0.267 448 P C 0.842 178.325 177.300 0.306 0.000 1.328 448 P CA -0.092 63.153 63.100 0.241 0.000 0.990 448 P CB 0.615 32.459 31.700 0.239 0.000 1.168 449 V N 2.412 122.418 119.914 0.154 0.000 0.657 449 V HA -0.418 3.702 4.120 0.000 0.000 0.092 449 V C 2.006 178.125 176.094 0.043 0.000 1.242 449 V CA 2.820 65.169 62.300 0.083 0.000 3.205 449 V CB -2.456 29.403 31.823 0.059 0.000 0.430 449 V HN 0.622 nan 8.190 nan 0.000 0.421 450 T N -2.311 112.223 114.554 -0.033 0.000 3.086 450 T HA 0.364 4.714 4.350 0.000 0.000 0.250 450 T C 0.147 174.766 174.700 -0.134 0.000 1.074 450 T CA 0.132 62.163 62.100 -0.114 0.000 0.988 450 T CB -0.265 68.491 68.868 -0.187 0.000 0.988 450 T HN 0.319 nan 8.240 nan 0.000 0.530 451 F N 2.359 122.311 119.950 0.003 0.000 2.506 451 F HA 0.441 4.968 4.527 0.000 0.000 0.351 451 F C 1.298 177.105 175.800 0.010 0.000 1.136 451 F CA -0.544 57.459 58.000 0.004 0.000 1.298 451 F CB 0.604 39.608 39.000 0.007 0.000 1.145 451 F HN -0.177 nan 8.300 nan 0.000 0.593 452 R N 0.308 120.940 120.500 0.221 0.000 2.854 452 R HA 0.452 4.792 4.340 0.000 0.000 0.271 452 R C -0.819 175.559 176.300 0.130 0.000 0.996 452 R CA -1.070 55.108 56.100 0.130 0.000 0.961 452 R CB 1.902 32.247 30.300 0.076 0.000 1.182 452 R HN 0.700 nan 8.270 nan 0.000 0.479 453 S N 0.183 115.938 115.700 0.093 0.000 2.548 453 S HA 0.364 4.834 4.470 0.000 0.000 0.277 453 S C 0.056 174.711 174.600 0.091 0.000 1.315 453 S CA -0.263 57.990 58.200 0.089 0.000 1.050 453 S CB 1.511 64.748 63.200 0.061 0.000 0.918 453 S HN 0.630 nan 8.310 nan 0.000 0.497 454 T N 1.004 115.632 114.554 0.124 0.000 2.700 454 T HA 0.463 4.813 4.350 0.000 0.000 0.307 454 T C -1.790 173.016 174.700 0.176 0.000 1.580 454 T CA -0.858 61.306 62.100 0.106 0.000 0.992 454 T CB 1.000 69.906 68.868 0.062 0.000 1.577 454 T HN 0.579 nan 8.240 nan 0.000 0.496 455 R N 2.511 123.077 120.500 0.109 0.000 2.651 455 R HA 0.491 4.831 4.340 0.000 0.000 0.282 455 R C -1.013 175.269 176.300 -0.031 0.000 1.565 455 R CA -0.537 55.653 56.100 0.151 0.000 1.661 455 R CB 0.716 31.086 30.300 0.117 0.000 1.189 455 R HN 0.596 nan 8.270 nan 0.000 0.621 456 Q N 0.909 120.508 119.800 -0.336 0.000 2.320 456 Q HA 0.262 4.602 4.340 0.000 0.000 0.272 456 Q C -0.007 175.363 176.000 -1.049 0.000 1.023 456 Q CA -0.560 54.964 55.803 -0.466 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 -0.274 119.901 120.570 -0.659 0.000 3.620 457 I HA 0.242 4.412 4.170 0.000 0.000 0.305 457 I C 0.232 176.149 176.117 -0.332 0.000 1.243 457 I CA 0.606 61.578 61.300 -0.546 0.000 1.196 457 I CB -0.083 37.836 38.000 -0.135 0.000 1.004 457 I HN 0.382 nan 8.210 nan 0.000 0.487 458 S N 0.691 116.185 115.700 -0.344 0.000 2.846 458 S HA 0.330 4.800 4.470 0.000 0.000 0.249 458 S C 0.527 175.045 174.600 -0.137 0.000 1.028 458 S CA -0.394 57.711 58.200 -0.159 0.000 1.043 458 S CB -0.207 62.938 63.200 -0.093 0.000 0.990 458 S HN 0.564 nan 8.310 nan 0.000 0.564 459 N N 0.598 119.166 118.700 -0.219 0.000 2.381 459 N HA 0.155 4.895 4.740 0.000 0.000 0.248 459 N C -1.408 174.097 175.510 -0.008 0.000 1.430 459 N CA -0.061 52.941 53.050 -0.080 0.000 0.993 459 N CB 0.271 38.726 38.487 -0.053 0.000 1.352 459 N HN 0.147 nan 8.380 nan 0.000 0.520 460 F N 2.072 122.001 119.950 -0.035 0.000 2.471 460 F HA 0.298 4.825 4.527 0.000 0.000 0.353 460 F C -1.501 174.181 175.800 -0.196 0.000 1.113 460 F CA -2.016 55.935 58.000 -0.083 0.000 1.262 460 F CB -0.051 38.897 39.000 -0.087 0.000 1.146 460 F HN -0.124 nan 8.300 nan 0.000 0.578 461 P HA 0.034 nan 4.420 nan 0.000 0.264 461 P C -0.688 176.217 177.300 -0.658 0.000 1.236 461 P CA 0.025 62.822 63.100 -0.504 0.000 0.811 461 P CB 0.094 31.664 31.700 -0.218 0.000 0.840 462 V N 5.001 124.260 119.914 -1.091 0.000 2.529 462 V HA -0.042 4.078 4.120 0.000 0.000 0.292 462 V C 1.890 177.767 176.094 -0.362 0.000 1.028 462 V CA 0.352 62.325 62.300 -0.545 0.000 1.074 462 V CB 0.865 32.444 31.823 -0.406 0.000 0.958 462 V HN 0.452 nan 8.190 nan 0.000 0.481 463 V N 2.138 121.969 119.914 -0.139 0.000 2.825 463 V HA 0.580 4.700 4.120 0.000 0.000 0.246 463 V C 0.845 176.916 176.094 -0.038 0.000 1.068 463 V CA 1.076 63.323 62.300 -0.087 0.000 1.088 463 V CB -0.026 31.741 31.823 -0.092 0.000 0.733 463 V HN 0.987 nan 8.190 nan 0.000 0.468 464 G N -0.403 108.398 108.800 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 -0.981 174.055 174.900 0.226 0.000 1.424 464 G CA -0.091 45.029 45.100 0.032 0.000 1.033 464 G HN 0.770 nan 8.290 nan 0.000 0.577 465 A N 1.520 124.535 122.820 0.326 0.000 2.310 465 A HA 0.865 5.185 4.320 0.000 0.000 0.299 465 A C 0.067 177.834 177.584 0.305 0.000 1.147 465 A CA -0.478 51.753 52.037 0.323 0.000 0.818 465 A CB 1.383 20.497 19.000 0.191 0.000 1.096 465 A HN 0.737 nan 8.150 nan 0.000 0.495 466 E N 1.601 121.989 120.200 0.312 0.000 2.369 466 E HA 0.506 4.856 4.350 0.000 0.000 0.270 466 E C -1.732 174.964 176.600 0.161 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 3.724 125.020 121.223 0.122 0.000 2.305 467 L HA 0.245 4.585 4.340 0.000 0.000 0.281 467 L C -0.538 176.412 176.870 0.133 0.000 1.085 467 L CA -0.321 54.579 54.840 0.101 0.000 0.813 467 L CB 0.839 42.949 42.059 0.085 0.000 1.157 467 L HN 0.571 nan 8.230 nan 0.000 0.436 468 L N 8.273 129.567 121.223 0.118 0.000 2.640 468 L HA 0.126 4.466 4.340 0.000 0.000 0.280 468 L C -1.736 175.220 176.870 0.142 0.000 1.229 468 L CA -0.331 54.588 54.840 0.132 0.000 0.919 468 L CB 0.008 42.132 42.059 0.108 0.000 1.168 468 L HN 0.567 nan 8.230 nan 0.000 0.496 469 P HA 0.004 nan 4.420 nan 0.000 0.271 469 P C -1.159 176.182 177.300 0.069 0.000 1.601 469 P CA 0.356 63.513 63.100 0.095 0.000 0.856 469 P CB -0.219 31.551 31.700 0.116 0.000 1.820 470 V N 0.262 120.258 119.914 0.137 0.000 2.448 470 V HA 0.311 4.431 4.120 0.000 0.000 0.295 470 V C 0.330 176.592 176.094 0.280 0.000 1.025 470 V CA -0.624 61.755 62.300 0.132 0.000 0.859 470 V CB 1.415 33.294 31.823 0.093 0.000 0.988 470 V HN 0.306 nan 8.190 nan 0.000 0.431 471 H N 1.581 120.653 119.070 0.004 0.000 2.858 471 H HA 0.659 5.215 4.556 0.000 0.000 0.318 471 H C -0.262 175.039 175.328 -0.045 0.000 1.419 471 H CA -0.822 55.217 56.048 -0.014 0.000 1.373 471 H CB 2.262 32.019 29.762 -0.009 0.000 1.915 471 H HN 0.652 nan 8.280 nan 0.000 0.704 472 S N 1.395 117.115 115.700 0.033 0.000 2.530 472 S HA 0.257 4.727 4.470 0.000 0.000 0.322 472 S C -0.505 174.035 174.600 -0.101 0.000 1.085 472 S CA -1.010 57.148 58.200 -0.069 0.000 1.096 472 S CB 1.682 64.823 63.200 -0.098 0.000 0.988 472 S HN 0.347 nan 8.310 nan 0.000 0.466 473 K N 2.551 122.827 120.400 -0.207 0.000 2.299 473 K HA 0.275 4.595 4.320 0.000 0.000 0.268 473 K C -0.168 176.093 176.600 -0.565 0.000 1.075 473 K CA -0.156 55.966 56.287 -0.276 0.000 0.936 473 K CB 1.187 33.562 32.500 -0.207 0.000 1.228 473 K HN 0.758 nan 8.250 nan 0.000 0.454 474 S N 4.642 120.195 115.700 -0.245 0.000 2.516 474 S HA 0.261 4.731 4.470 0.000 0.000 0.282 474 S C 0.001 174.641 174.600 0.067 0.000 1.286 474 S CA -0.143 57.961 58.200 -0.159 0.000 1.066 474 S CB -0.093 63.090 63.200 -0.029 0.000 0.884 474 S HN 0.300 nan 8.310 nan 0.000 0.491 475 F N 3.180 123.153 119.950 0.039 0.000 2.747 475 F HA 0.610 5.137 4.527 0.000 0.000 0.376 475 F C -0.363 175.531 175.800 0.158 0.000 1.256 475 F CA -1.545 56.495 58.000 0.066 0.000 1.121 475 F CB 0.182 39.201 39.000 0.031 0.000 1.654 475 F HN 0.596 nan 8.300 nan 0.000 0.491 476 Y N 1.599 122.025 120.300 0.210 0.000 2.252 476 Y HA 0.208 4.758 4.550 0.000 0.000 0.321 476 Y C -1.201 174.729 175.900 0.051 0.000 1.208 476 Y CA -1.339 56.813 58.100 0.087 0.000 1.258 476 Y CB 0.410 38.900 38.460 0.051 0.000 1.235 476 Y HN 0.484 nan 8.280 nan 0.000 0.408 477 N N 3.309 121.893 118.700 -0.194 0.000 2.706 477 N HA 0.158 4.898 4.740 0.000 0.000 0.240 477 N C -0.221 175.124 175.510 -0.275 0.000 1.039 477 N CA -0.431 52.527 53.050 -0.154 0.000 0.888 477 N CB 1.386 39.843 38.487 -0.051 0.000 1.128 477 N HN 0.755 nan 8.380 nan 0.000 0.512 478 D N 1.145 121.372 120.400 -0.288 0.000 2.350 478 D HA -0.096 4.544 4.640 0.000 0.000 0.216 478 D C 1.200 177.441 176.300 -0.099 0.000 0.968 478 D CA 0.970 54.830 54.000 -0.234 0.000 0.894 478 D CB 0.482 41.221 40.800 -0.101 0.000 0.909 478 D HN 0.394 nan 8.370 nan 0.000 0.520 479 Q N 0.272 120.045 119.800 -0.044 0.000 2.297 479 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 479 Q C 0.884 176.927 176.000 0.071 0.000 0.962 479 Q CA 0.526 56.359 55.803 0.049 0.000 0.879 479 Q CB -0.486 28.289 28.738 0.062 0.000 0.947 479 Q HN 0.320 nan 8.270 nan 0.000 0.462 480 A N 0.673 123.489 122.820 -0.007 0.000 2.632 480 A HA 0.088 4.408 4.320 0.000 0.000 0.229 480 A C 1.441 179.044 177.584 0.033 0.000 1.047 480 A CA 0.725 52.755 52.037 -0.011 0.000 0.754 480 A CB 0.169 19.128 19.000 -0.070 0.000 0.969 480 A HN 0.210 nan 8.150 nan 0.000 0.509 481 V N -0.126 119.805 119.914 0.029 0.000 0.404 481 V HA -0.380 3.740 4.120 0.000 0.000 0.091 481 V C 1.465 177.620 176.094 0.102 0.000 2.708 481 V CA 2.889 65.219 62.300 0.049 0.000 3.794 481 V CB -2.355 29.494 31.823 0.044 0.000 1.058 481 V HN 1.190 nan 8.190 nan 0.000 1.110 482 Y N 0.120 120.418 120.300 -0.003 0.000 2.448 482 Y HA 0.138 4.688 4.550 0.000 0.000 0.289 482 Y C 2.424 178.339 175.900 0.025 0.000 1.114 482 Y CA 2.016 60.125 58.100 0.014 0.000 1.235 482 Y CB 0.360 38.823 38.460 0.005 0.000 1.045 482 Y HN 0.288 nan 8.280 nan 0.000 0.554 483 S N -0.522 115.226 115.700 0.079 0.000 2.446 483 S HA -0.135 4.335 4.470 0.000 0.000 0.225 483 S C 1.981 176.571 174.600 -0.017 0.000 1.016 483 S CA 0.864 59.076 58.200 0.020 0.000 0.943 483 S CB -0.232 62.994 63.200 0.044 0.000 0.786 483 S HN 0.670 nan 8.310 nan 0.000 0.508 484 Q N 0.202 119.995 119.800 -0.012 0.000 2.084 484 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 484 Q C 1.978 177.956 176.000 -0.037 0.000 0.978 484 Q CA 1.351 57.141 55.803 -0.022 0.000 0.844 484 Q CB -0.231 28.502 28.738 -0.008 0.000 0.898 484 Q HN 0.493 nan 8.270 nan 0.000 0.426 485 L N 0.420 121.619 121.223 -0.041 0.000 2.456 485 L HA -0.018 4.322 4.340 0.000 0.000 0.224 485 L C 1.532 178.454 176.870 0.088 0.000 1.148 485 L CA 1.231 56.066 54.840 -0.009 0.000 0.825 485 L CB 0.076 42.095 42.059 -0.066 0.000 0.937 485 L HN 0.290 nan 8.230 nan 0.000 0.450 486 I N -2.196 118.389 120.570 0.025 0.000 3.616 486 I HA 0.022 4.192 4.170 0.000 0.000 0.296 486 I C 2.281 178.465 176.117 0.112 0.000 1.226 486 I CA 0.027 61.409 61.300 0.136 0.000 1.394 486 I CB -0.109 37.883 38.000 -0.012 0.000 1.171 486 I HN 0.077 nan 8.210 nan 0.000 0.442 487 R N 1.449 121.947 120.500 -0.003 0.000 2.189 487 R HA -0.126 4.214 4.340 0.000 0.000 0.223 487 R C 1.896 178.098 176.300 -0.163 0.000 1.092 487 R CA 1.186 57.259 56.100 -0.046 0.000 0.989 487 R CB 0.047 30.325 30.300 -0.038 0.000 0.876 487 R HN 0.427 nan 8.270 nan 0.000 0.457 488 Q N -1.104 118.509 119.800 -0.312 0.000 2.436 488 Q HA -0.106 4.234 4.340 0.000 0.000 0.209 488 Q C 0.747 176.287 176.000 -0.767 0.000 0.965 488 Q CA 0.949 56.322 55.803 -0.716 0.000 0.910 488 Q CB 0.242 28.527 28.738 -0.756 0.000 0.980 488 Q HN 0.400 nan 8.270 nan 0.000 0.491 489 F N -1.271 118.614 119.950 -0.109 0.000 2.680 489 F HA 0.007 4.534 4.527 0.000 0.000 0.290 489 F C 2.553 178.325 175.800 -0.047 0.000 1.114 489 F CA 0.718 58.690 58.000 -0.047 0.000 1.333 489 F CB 0.028 39.012 39.000 -0.026 0.000 1.091 489 F HN 0.051 nan 8.300 nan 0.000 0.606 490 T N -1.428 113.180 114.554 0.090 0.000 2.737 490 T HA -0.083 4.267 4.350 0.000 0.000 0.265 490 T C 1.240 175.941 174.700 0.002 0.000 1.038 490 T CA 0.815 62.942 62.100 0.044 0.000 1.144 490 T CB -0.888 67.995 68.868 0.025 0.000 0.866 490 T HN 0.155 nan 8.240 nan 0.000 0.434 491 S N 0.885 116.552 115.700 -0.055 0.000 2.601 491 S HA 0.469 4.939 4.470 0.000 0.000 0.271 491 S C 0.946 175.500 174.600 -0.077 0.000 1.305 491 S CA -0.947 57.206 58.200 -0.078 0.000 1.022 491 S CB 0.887 64.012 63.200 -0.124 0.000 0.940 491 S HN 0.345 nan 8.310 nan 0.000 0.525 492 L N 1.056 122.251 121.223 -0.047 0.000 2.446 492 L HA 0.163 4.503 4.340 0.000 0.000 0.219 492 L C 0.879 177.749 176.870 0.001 0.000 1.116 492 L CA 0.423 55.256 54.840 -0.012 0.000 0.844 492 L CB -0.486 41.572 42.059 -0.002 0.000 0.970 492 L HN 0.949 nan 8.230 nan 0.000 0.457 493 T N -4.264 110.266 114.554 -0.040 0.000 2.928 493 T HA 0.319 4.669 4.350 0.000 0.000 0.296 493 T C -0.581 174.090 174.700 -0.048 0.000 1.000 493 T CA -0.703 61.398 62.100 0.001 0.000 0.989 493 T CB 1.180 70.022 68.868 -0.042 0.000 1.005 493 T HN -0.042 nan 8.240 nan 0.000 0.442 494 H N 2.666 121.646 119.070 -0.151 0.000 3.224 494 H HA 0.347 4.903 4.556 0.000 0.000 0.265 494 H C 1.297 176.503 175.328 -0.203 0.000 1.461 494 H CA -0.520 55.429 56.048 -0.164 0.000 1.509 494 H CB -0.238 29.436 29.762 -0.147 0.000 1.686 494 H HN 0.471 nan 8.280 nan 0.000 0.514 495 V N 1.977 121.754 119.914 -0.229 0.000 2.273 495 V HA -0.187 3.933 4.120 0.000 0.000 0.242 495 V C 1.759 177.678 176.094 -0.292 0.000 1.035 495 V CA 1.497 63.589 62.300 -0.347 0.000 1.013 495 V CB -0.567 30.890 31.823 -0.611 0.000 0.652 495 V HN 0.612 nan 8.190 nan 0.000 0.452 496 F N 0.653 120.560 119.950 -0.071 0.000 2.113 496 F HA -0.083 4.444 4.527 0.000 0.000 0.297 496 F C 1.655 177.403 175.800 -0.087 0.000 1.103 496 F CA 1.497 59.454 58.000 -0.071 0.000 1.248 496 F CB -0.301 38.662 39.000 -0.061 0.000 0.999 496 F HN 0.208 nan 8.300 nan 0.000 0.475 497 N N 0.668 119.435 118.700 0.111 0.000 3.245 497 N HA 0.087 4.827 4.740 0.000 0.000 0.296 497 N C 0.783 176.262 175.510 -0.052 0.000 1.254 497 N CA -0.047 53.036 53.050 0.055 0.000 1.190 497 N CB -0.051 38.501 38.487 0.108 0.000 1.460 497 N HN 0.054 nan 8.380 nan 0.000 0.538 498 R N 0.302 120.633 120.500 -0.283 0.000 2.236 498 R HA 0.091 4.431 4.340 0.000 0.000 0.208 498 R C -0.258 175.726 176.300 -0.527 0.000 1.036 498 R CA 0.773 56.568 56.100 -0.507 0.000 1.001 498 R CB 0.181 30.000 30.300 -0.802 0.000 0.896 498 R HN 0.379 nan 8.270 nan 0.000 0.464 499 F N 0.956 120.934 119.950 0.046 0.000 2.449 499 F HA 0.308 4.835 4.527 0.000 0.000 0.344 499 F C -1.683 174.146 175.800 0.048 0.000 1.180 499 F CA -2.096 55.928 58.000 0.040 0.000 1.209 499 F CB 1.635 40.658 39.000 0.038 0.000 1.440 499 F HN -0.161 nan 8.300 nan 0.000 0.526 500 P HA 0.035 nan 4.420 nan 0.000 0.245 500 P C 0.515 177.889 177.300 0.124 0.000 1.212 500 P CA 0.747 63.915 63.100 0.114 0.000 0.774 500 P CB 0.551 32.283 31.700 0.053 0.000 0.999 501 E N -0.163 120.129 120.200 0.154 0.000 2.110 501 E HA 0.036 4.386 4.350 0.000 0.000 0.193 501 E C 0.988 177.689 176.600 0.168 0.000 0.950 501 E CA 0.223 56.708 56.400 0.141 0.000 0.840 501 E CB -0.651 29.126 29.700 0.128 0.000 0.809 501 E HN 0.076 nan 8.360 nan 0.000 0.465 502 N N 1.730 120.539 118.700 0.181 0.000 2.454 502 N HA -0.079 4.661 4.740 0.000 0.000 0.260 502 N C 0.063 175.657 175.510 0.140 0.000 1.218 502 N CA 0.328 53.481 53.050 0.172 0.000 0.904 502 N CB 0.662 39.201 38.487 0.087 0.000 1.065 502 N HN 0.066 nan 8.380 nan 0.000 0.462 503 Q N 3.174 123.053 119.800 0.131 0.000 2.373 503 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 503 Q C 0.382 176.449 176.000 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 0.309 0.000 1.022 503 Q HN 0.651 nan 8.270 nan 0.000 0.502 504 I N -1.953 118.556 120.570 -0.101 0.000 4.578 504 I HA -0.058 4.112 4.170 0.000 0.000 0.312 504 I C 1.193 177.204 176.117 -0.177 0.000 1.224 504 I CA 0.349 61.468 61.300 -0.301 0.000 1.318 504 I CB 0.453 37.978 38.000 -0.792 0.000 1.388 504 I HN -0.033 nan 8.210 nan 0.000 0.461 505 L N 1.092 122.270 121.223 -0.075 0.000 2.653 505 L HA 0.423 4.763 4.340 0.000 0.000 0.232 505 L C 1.196 178.210 176.870 0.239 0.000 1.169 505 L CA -0.285 54.595 54.840 0.068 0.000 0.951 505 L CB -0.520 41.523 42.059 -0.026 0.000 1.181 505 L HN 0.179 nan 8.230 nan 0.000 0.460 506 A N 0.472 123.388 122.820 0.160 0.000 2.372 506 A HA 0.330 4.650 4.320 0.000 0.000 0.271 506 A C 0.469 178.129 177.584 0.128 0.000 1.470 506 A CA -0.291 51.846 52.037 0.166 0.000 0.827 506 A CB 0.210 19.291 19.000 0.134 0.000 1.405 506 A HN 0.307 nan 8.150 nan 0.000 0.536 507 R N -0.026 120.531 120.500 0.095 0.000 2.254 507 R HA 0.375 4.715 4.340 0.000 0.000 0.318 507 R C -2.674 173.644 176.300 0.029 0.000 1.031 507 R CA -1.658 54.478 56.100 0.061 0.000 0.905 507 R CB 0.370 30.703 30.300 0.055 0.000 1.050 507 R HN 0.339 nan 8.270 nan 0.000 0.456 508 P HA 0.057 nan 4.420 nan 0.000 0.262 508 P C -2.457 174.819 177.300 -0.040 0.000 1.199 508 P CA -0.790 62.300 63.100 -0.017 0.000 0.763 508 P CB 0.311 31.989 31.700 -0.036 0.000 0.790 509 P HA -0.007 nan 4.420 nan 0.000 0.260 509 P C -0.278 176.988 177.300 -0.056 0.000 1.185 509 P CA 0.400 63.477 63.100 -0.038 0.000 0.763 509 P CB 0.252 31.930 31.700 -0.038 0.000 0.776 510 A N 7.032 129.820 122.820 -0.054 0.000 2.505 510 A HA 0.223 4.543 4.320 0.000 0.000 0.271 510 A C -1.693 175.847 177.584 -0.075 0.000 1.112 510 A CA -0.824 51.173 52.037 -0.068 0.000 0.781 510 A CB -0.940 18.027 19.000 -0.054 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 0.271 177.506 177.300 -0.109 0.000 1.231 511 P CA -0.043 62.995 63.100 -0.102 0.000 0.790 511 P CB 0.623 32.261 31.700 -0.103 0.000 0.951 512 T N -1.429 113.046 114.554 -0.133 0.000 2.899 512 T HA 0.362 4.712 4.350 0.000 0.000 0.295 512 T C 0.510 175.143 174.700 -0.111 0.000 1.033 512 T CA -0.481 61.522 62.100 -0.162 0.000 1.084 512 T CB -0.404 68.337 68.868 -0.211 0.000 0.979 512 T HN 0.302 nan 8.240 nan 0.000 0.532 513 I N 0.142 120.651 120.570 -0.102 0.000 7.863 513 I HA -0.164 4.006 4.170 0.000 0.000 0.126 513 I C 0.482 176.591 176.117 -0.014 0.000 1.842 513 I CA 0.586 61.890 61.300 0.006 0.000 2.048 513 I CB -2.002 36.027 38.000 0.049 0.000 3.719 513 I HN 0.904 nan 8.210 nan 0.000 0.172 514 T N 5.501 120.070 114.554 0.024 0.000 2.780 514 T HA 0.465 4.815 4.350 0.000 0.000 0.294 514 T C 0.522 175.119 174.700 -0.170 0.000 0.949 514 T CA -0.321 61.768 62.100 -0.019 0.000 1.074 514 T CB 0.744 69.652 68.868 0.067 0.000 0.910 514 T HN 0.514 nan 8.240 nan 0.000 0.501 515 T N 3.700 118.128 114.554 -0.209 0.000 2.767 515 T HA 0.558 4.908 4.350 0.000 0.000 0.288 515 T C -0.243 174.283 174.700 -0.290 0.000 0.963 515 T CA -0.507 61.398 62.100 -0.326 0.000 1.019 515 T CB 0.819 69.563 68.868 -0.206 0.000 0.923 515 T HN 0.325 nan 8.240 nan 0.000 0.468 516 V N 3.034 122.699 119.914 -0.414 0.000 2.709 516 V HA 0.484 4.604 4.120 0.000 0.000 0.308 516 V C 0.302 176.286 176.094 -0.184 0.000 1.062 516 V CA -1.222 60.946 62.300 -0.221 0.000 0.901 516 V CB 2.276 34.024 31.823 -0.125 0.000 1.003 516 V HN 1.064 nan 8.190 nan 0.000 0.425 517 S N 2.509 118.156 115.700 -0.089 0.000 2.568 517 S HA 0.435 4.905 4.470 0.000 0.000 0.282 517 S C -0.308 174.245 174.600 -0.079 0.000 1.338 517 S CA -0.296 57.875 58.200 -0.048 0.000 1.045 517 S CB 1.011 64.230 63.200 0.031 0.000 0.873 517 S HN 0.896 nan 8.310 nan 0.000 0.516 518 E N 1.377 121.562 120.200 -0.025 0.000 2.317 518 E HA 0.158 4.508 4.350 0.000 0.000 0.270 518 E C -1.338 175.258 176.600 -0.006 0.000 0.899 518 E CA -0.623 55.762 56.400 -0.025 0.000 0.814 518 E CB 0.640 30.342 29.700 0.002 0.000 1.296 518 E HN 0.710 nan 8.360 nan 0.000 0.404 519 N N 3.405 122.105 118.700 0.000 0.000 2.406 519 N HA 0.037 4.777 4.740 0.000 0.000 0.274 519 N C -0.648 174.890 175.510 0.047 0.000 1.249 519 N CA 0.152 53.224 53.050 0.036 0.000 0.951 519 N CB 1.431 39.949 38.487 0.052 0.000 1.241 519 N HN 0.205 nan 8.380 nan 0.000 0.485 520 V N 5.224 125.104 119.914 -0.056 0.000 2.347 520 V HA 0.296 4.416 4.120 0.000 0.000 0.280 520 V C -2.056 173.987 176.094 -0.085 0.000 1.021 520 V CA -2.171 60.054 62.300 -0.126 0.000 0.847 520 V CB 1.473 33.121 31.823 -0.292 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 -0.098 177.165 177.300 -0.060 0.000 1.236 521 P CA 0.232 63.263 63.100 -0.115 0.000 0.811 521 P CB 0.692 32.157 31.700 -0.393 0.000 0.840 522 A N 4.661 127.483 122.820 0.003 0.000 2.327 522 A HA 0.490 4.810 4.320 0.000 0.000 0.255 522 A C 0.247 177.830 177.584 -0.002 0.000 1.099 522 A CA -0.363 51.673 52.037 -0.002 0.000 0.801 522 A CB 0.204 19.225 19.000 0.034 0.000 1.062 522 A HN 0.608 nan 8.150 nan 0.000 0.496 523 L N 1.132 122.341 121.223 -0.022 0.000 2.448 523 L HA 0.193 4.533 4.340 0.000 0.000 0.257 523 L C 0.357 177.181 176.870 -0.077 0.000 1.504 523 L CA -0.291 54.524 54.840 -0.042 0.000 0.852 523 L CB 0.948 42.987 42.059 -0.033 0.000 1.051 523 L HN 0.861 nan 8.230 nan 0.000 0.518 524 T N -0.671 113.803 114.554 -0.133 0.000 2.667 524 T HA 0.096 4.446 4.350 0.000 0.000 0.305 524 T C -0.415 174.132 174.700 -0.256 0.000 1.022 524 T CA 0.409 62.373 62.100 -0.228 0.000 0.995 524 T CB 0.883 69.513 68.868 -0.396 0.000 1.026 524 T HN 0.492 nan 8.240 nan 0.000 0.527 525 D N 0.598 120.827 120.400 -0.285 0.000 2.375 525 D HA 0.237 4.877 4.640 0.000 0.000 0.259 525 D C -0.824 175.365 176.300 -0.185 0.000 1.235 525 D CA -0.479 53.411 54.000 -0.184 0.000 0.924 525 D CB 0.109 40.854 40.800 -0.091 0.000 1.143 525 D HN 0.447 nan 8.370 nan 0.000 0.529 526 H N 1.247 120.272 119.070 -0.075 0.000 2.629 526 H HA 0.446 5.002 4.556 0.000 0.000 0.357 526 H C 1.030 176.338 175.328 -0.034 0.000 1.121 526 H CA -0.121 55.888 56.048 -0.065 0.000 1.406 526 H CB 1.341 31.034 29.762 -0.116 0.000 1.456 526 H HN 0.446 nan 8.280 nan 0.000 0.579 527 G N 0.706 109.584 108.800 0.129 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 -0.184 174.753 174.900 0.061 0.000 1.213 527 G CA -0.558 44.587 45.100 0.075 0.000 0.926 527 G HN 0.656 nan 8.290 nan 0.000 0.523 528 T N -1.205 113.379 114.554 0.049 0.000 2.908 528 T HA 0.354 4.704 4.350 0.000 0.000 0.301 528 T C -0.025 174.704 174.700 0.049 0.000 1.019 528 T CA 0.063 62.190 62.100 0.045 0.000 1.152 528 T CB 0.245 69.139 68.868 0.044 0.000 0.966 528 T HN 0.311 nan 8.240 nan 0.000 0.540 529 L N 4.343 125.593 121.223 0.044 0.000 2.438 529 L HA 0.441 4.781 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 -2.631 52.235 54.840 0.043 0.000 0.831 529 L CB 2.412 44.477 42.059 0.009 0.000 1.273 529 L HN 0.425 nan 8.230 nan 0.000 0.405 530 P HA 0.147 nan 4.420 nan 0.000 0.268 530 P C -0.832 176.528 177.300 0.099 0.000 1.208 530 P CA 0.164 63.343 63.100 0.132 0.000 0.777 530 P CB 0.601 32.382 31.700 0.134 0.000 0.875 531 L N 1.338 122.641 121.223 0.133 0.000 2.271 531 L HA 0.530 4.870 4.340 0.000 0.000 0.265 531 L C 1.158 178.076 176.870 0.080 0.000 1.013 531 L CA -1.199 53.687 54.840 0.077 0.000 0.820 531 L CB 1.216 43.309 42.059 0.056 0.000 1.352 531 L HN 0.282 nan 8.230 nan 0.000 0.443 532 R N 0.178 120.695 120.500 0.028 0.000 2.652 532 R HA 0.139 4.479 4.340 0.000 0.000 0.272 532 R C 0.505 176.834 176.300 0.048 0.000 1.162 532 R CA -0.538 55.579 56.100 0.027 0.000 1.199 532 R CB 0.336 30.632 30.300 -0.007 0.000 1.166 532 R HN 0.532 nan 8.270 nan 0.000 0.597 533 N N -0.328 118.399 118.700 0.045 0.000 2.463 533 N HA -0.037 4.703 4.740 0.000 0.000 0.181 533 N C -0.521 175.004 175.510 0.026 0.000 1.078 533 N CA 0.562 53.649 53.050 0.061 0.000 0.902 533 N CB 0.356 38.876 38.487 0.055 0.000 0.970 533 N HN 0.433 nan 8.380 nan 0.000 0.451 534 S N -0.202 115.495 115.700 -0.005 0.000 2.382 534 S HA 0.360 4.830 4.470 0.000 0.000 0.228 534 S C -0.378 174.196 174.600 -0.043 0.000 0.996 534 S CA -0.817 57.367 58.200 -0.026 0.000 1.094 534 S CB -0.072 63.122 63.200 -0.010 0.000 1.209 534 S HN 0.036 nan 8.310 nan 0.000 0.420 535 I N 2.949 123.475 120.570 -0.074 0.000 2.683 535 I HA 0.249 4.419 4.170 0.000 0.000 0.286 535 I C 1.475 177.558 176.117 -0.056 0.000 1.175 535 I CA 0.333 61.585 61.300 -0.079 0.000 1.429 535 I CB 0.248 38.177 38.000 -0.118 0.000 1.371 535 I HN 0.849 nan 8.210 nan 0.000 0.569 536 G N 3.847 112.616 108.800 -0.051 0.000 2.634 536 G HA2 0.301 4.261 3.960 0.000 0.000 0.255 536 G HA3 0.301 4.261 3.960 0.000 0.000 0.255 536 G C 0.974 175.856 174.900 -0.030 0.000 1.205 536 G CA -0.022 45.056 45.100 -0.037 0.000 0.884 536 G HN 0.858 nan 8.290 nan 0.000 0.549 537 G N -1.288 107.503 108.800 -0.015 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 0.705 175.601 174.900 -0.007 0.000 1.166 537 G CA 1.220 46.320 45.100 -0.001 0.000 0.793 537 G HN 1.283 nan 8.290 nan 0.000 0.533 538 V N -0.761 119.145 119.914 -0.014 0.000 2.277 538 V HA 0.481 4.601 4.120 0.000 0.000 0.269 538 V C -0.406 175.662 176.094 -0.043 0.000 1.036 538 V CA -1.377 60.913 62.300 -0.017 0.000 0.821 538 V CB 0.847 32.665 31.823 -0.007 0.000 1.052 538 V HN 0.083 nan 8.190 nan 0.000 0.462 539 Q N 3.031 122.797 119.800 -0.056 0.000 2.500 539 Q HA 0.412 4.752 4.340 0.000 0.000 0.215 539 Q C -0.185 175.728 176.000 -0.144 0.000 1.062 539 Q CA -0.137 55.608 55.803 -0.098 0.000 0.996 539 Q CB 1.307 29.989 28.738 -0.093 0.000 1.239 539 Q HN 0.798 nan 8.270 nan 0.000 0.578 540 R N 0.694 121.071 120.500 -0.205 0.000 2.472 540 R HA 0.323 4.663 4.340 0.000 0.000 0.294 540 R C -1.450 174.643 176.300 -0.345 0.000 1.243 540 R CA -0.264 55.670 56.100 -0.277 0.000 1.023 540 R CB 0.667 30.804 30.300 -0.273 0.000 1.157 540 R HN 0.300 nan 8.270 nan 0.000 0.530 541 V N 4.196 123.817 119.914 -0.489 0.000 2.389 541 V HA 0.241 4.361 4.120 0.000 0.000 0.264 541 V C 0.283 176.108 176.094 -0.448 0.000 1.049 541 V CA 0.043 62.067 62.300 -0.461 0.000 0.932 541 V CB 1.201 32.665 31.823 -0.598 0.000 1.011 541 V HN 0.644 nan 8.190 nan 0.000 0.475 542 T N 6.277 120.669 114.554 -0.272 0.000 2.885 542 T HA 0.705 5.055 4.350 0.000 0.000 0.285 542 T C -0.198 174.329 174.700 -0.289 0.000 1.019 542 T CA -0.334 61.652 62.100 -0.191 0.000 1.010 542 T CB 1.707 70.558 68.868 -0.028 0.000 1.022 542 T HN 0.431 nan 8.240 nan 0.000 0.466 543 I N 2.659 123.060 120.570 -0.282 0.000 2.641 543 I HA 0.204 4.374 4.170 0.000 0.000 0.275 543 I C 0.262 176.280 176.117 -0.166 0.000 1.129 543 I CA -0.606 60.423 61.300 -0.451 0.000 1.094 543 I CB 1.142 38.794 38.000 -0.580 0.000 1.232 543 I HN 0.559 nan 8.210 nan 0.000 0.503 544 T N 2.389 116.917 114.554 -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 0.136 0.000 1.036 544 T CA -0.031 62.125 62.100 0.092 0.000 1.044 544 T CB 1.712 70.678 68.868 0.165 0.000 0.993 544 T HN 0.459 nan 8.240 nan 0.000 0.535 545 D N -1.209 119.299 120.400 0.181 0.000 2.595 545 D HA 0.640 5.280 4.640 0.000 0.000 0.268 545 D C 1.243 177.666 176.300 0.206 0.000 1.181 545 D CA -0.242 53.861 54.000 0.171 0.000 1.085 545 D CB 0.666 41.591 40.800 0.208 0.000 1.186 545 D HN 0.417 nan 8.370 nan 0.000 0.621 546 A N -0.247 122.649 122.820 0.128 0.000 1.897 546 A HA -0.049 4.271 4.320 0.000 0.000 0.215 546 A C 1.845 179.534 177.584 0.175 0.000 1.181 546 A CA 1.111 53.240 52.037 0.153 0.000 0.620 546 A CB -0.307 18.740 19.000 0.078 0.000 0.821 546 A HN 0.447 nan 8.150 nan 0.000 0.443 547 R N -0.929 119.642 120.500 0.118 0.000 2.335 547 R HA 0.091 4.431 4.340 0.000 0.000 0.223 547 R C -0.500 175.871 176.300 0.118 0.000 0.940 547 R CA -0.196 55.973 56.100 0.115 0.000 1.086 547 R CB 0.143 30.499 30.300 0.094 0.000 1.073 547 R HN 0.268 nan 8.270 nan 0.000 0.504 548 R N 0.912 121.497 120.500 0.142 0.000 2.983 548 R HA -0.162 4.178 4.340 0.000 0.000 0.272 548 R C -0.809 175.546 176.300 0.093 0.000 0.926 548 R CA 0.854 57.023 56.100 0.115 0.000 0.667 548 R CB -1.749 28.595 30.300 0.073 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 0.121 0.000 2.741 549 R HA 0.362 4.702 4.340 0.000 0.000 0.276 549 R C -0.695 175.689 176.300 0.139 0.000 1.028 549 R CA -0.620 55.553 56.100 0.121 0.000 0.865 549 R CB 0.381 30.776 30.300 0.157 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 0.083 0.000 2.930 550 T HA 0.176 4.526 4.350 0.000 0.000 0.306 550 T C 0.189 174.838 174.700 -0.084 0.000 1.045 550 T CA -0.526 61.577 62.100 0.005 0.000 1.134 550 T CB 0.784 69.626 68.868 -0.044 0.000 0.961 550 T HN 0.615 nan 8.240 nan 0.000 0.545 551 C N 6.207 125.422 119.300 -0.141 0.000 2.248 551 C HA 0.483 4.943 4.460 0.000 0.000 0.320 551 C C -1.809 172.948 174.990 -0.390 0.000 1.065 551 C CA -2.046 56.787 59.018 -0.308 0.000 1.558 551 C CB -0.831 26.915 27.740 0.010 0.000 1.787 551 C HN 0.756 nan 8.230 nan 0.000 0.426 552 P HA -0.034 nan 4.420 nan 0.000 0.278 552 P C -0.468 176.325 177.300 -0.845 0.000 1.366 552 P CA 1.155 63.837 63.100 -0.696 0.000 0.750 552 P CB -0.525 30.683 31.700 -0.821 0.000 1.271 553 Y N -2.289 117.909 120.300 -0.169 0.000 2.698 553 Y HA 0.200 4.750 4.550 0.000 0.000 0.261 553 Y C 0.379 176.272 175.900 -0.010 0.000 1.104 553 Y CA -0.659 57.395 58.100 -0.076 0.000 1.145 553 Y CB 0.753 39.172 38.460 -0.067 0.000 1.191 553 Y HN -0.314 nan 8.280 nan 0.000 0.564 554 V N 1.087 121.051 119.914 0.083 0.000 2.383 554 V HA 0.034 4.154 4.120 0.000 0.000 0.275 554 V C 0.167 176.381 176.094 0.201 0.000 1.036 554 V CA -0.168 62.212 62.300 0.134 0.000 0.889 554 V CB 0.852 32.744 31.823 0.115 0.000 0.985 554 V HN 0.366 nan 8.190 nan 0.000 0.459 555 Y N 3.923 124.242 120.300 0.032 0.000 2.479 555 Y HA 0.355 4.905 4.550 0.000 0.000 0.283 555 Y C 1.052 177.051 175.900 0.166 0.000 1.109 555 Y CA 0.466 58.590 58.100 0.040 0.000 1.239 555 Y CB 0.679 39.053 38.460 -0.144 0.000 1.108 555 Y HN 0.516 nan 8.280 nan 0.000 0.548 556 K N 0.321 120.866 120.400 0.242 0.000 2.513 556 K HA 0.686 5.006 4.320 0.000 0.000 0.251 556 K C -1.779 174.934 176.600 0.188 0.000 0.939 556 K CA -0.385 56.008 56.287 0.176 0.000 0.793 556 K CB 1.748 34.422 32.500 0.291 0.000 1.241 556 K HN -0.073 nan 8.250 nan 0.000 0.431 557 A N 4.511 127.406 122.820 0.125 0.000 3.005 557 A HA 0.477 4.797 4.320 0.000 0.000 0.308 557 A C -1.654 176.129 177.584 0.330 0.000 1.173 557 A CA -0.609 51.606 52.037 0.297 0.000 0.796 557 A CB -0.391 18.781 19.000 0.288 0.000 1.325 557 A HN 0.576 nan 8.150 nan 0.000 0.467 558 L N -0.897 120.487 121.223 0.269 0.000 2.319 558 L HA 1.110 5.450 4.340 0.000 0.000 0.267 558 L C 0.067 177.035 176.870 0.163 0.000 1.011 558 L CA -0.691 54.275 54.840 0.211 0.000 0.818 558 L CB 1.877 44.012 42.059 0.127 0.000 1.316 558 L HN 0.537 nan 8.230 nan 0.000 0.432 559 G N 1.261 110.140 108.800 0.131 0.000 2.682 559 G HA2 0.729 4.689 3.960 0.000 0.000 0.300 559 G HA3 0.729 4.689 3.960 0.000 0.000 0.300 559 G C -1.405 173.536 174.900 0.068 0.000 1.391 559 G CA -0.678 44.453 45.100 0.053 0.000 0.990 559 G HN 0.669 nan 8.290 nan 0.000 0.501 560 I N 1.330 121.923 120.570 0.037 0.000 2.378 560 I HA 0.436 4.606 4.170 0.000 0.000 0.291 560 I C -0.545 175.544 176.117 -0.047 0.000 0.992 560 I CA -1.052 60.266 61.300 0.030 0.000 1.154 560 I CB 2.156 40.204 38.000 0.080 0.000 1.315 560 I HN 0.050 nan 8.210 nan 0.000 0.448 561 V N 4.603 124.447 119.914 -0.116 0.000 2.487 561 V HA 0.336 4.456 4.120 0.000 0.000 0.298 561 V C -0.110 175.905 176.094 -0.133 0.000 1.028 561 V CA -0.447 61.790 62.300 -0.105 0.000 0.860 561 V CB 1.813 33.574 31.823 -0.103 0.000 0.991 561 V HN 0.751 nan 8.190 nan 0.000 0.427 562 S N 6.573 122.232 115.700 -0.068 0.000 2.328 562 S HA 0.366 4.836 4.470 0.000 0.000 0.204 562 S C -2.375 172.242 174.600 0.029 0.000 1.475 562 S CA -0.938 57.238 58.200 -0.040 0.000 1.148 562 S CB 0.782 63.971 63.200 -0.019 0.000 1.077 562 S HN 0.661 nan 8.310 nan 0.000 0.479 563 P HA 0.180 nan 4.420 nan 0.000 0.269 563 P C -0.444 177.085 177.300 0.383 0.000 1.209 563 P CA -0.204 63.024 63.100 0.212 0.000 0.776 563 P CB 0.605 32.375 31.700 0.117 0.000 0.876 564 R N 0.031 120.737 120.500 0.343 0.000 2.710 564 R HA 0.555 4.895 4.340 0.000 0.000 0.270 564 R C -1.350 174.866 176.300 -0.140 0.000 1.021 564 R CA -1.138 55.023 56.100 0.103 0.000 0.889 564 R CB 0.474 30.794 30.300 0.033 0.000 1.243 564 R HN 0.079 nan 8.270 nan 0.000 0.464 565 V N 3.360 123.047 119.914 -0.380 0.000 2.572 565 V HA 0.087 4.207 4.120 0.000 0.000 0.291 565 V C 1.059 176.970 176.094 -0.305 0.000 1.039 565 V CA -0.011 62.001 62.300 -0.480 0.000 1.055 565 V CB 0.780 32.314 31.823 -0.481 0.000 0.969 565 V HN 0.676 nan 8.190 nan 0.000 0.482 566 L N 3.113 124.106 121.223 -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 0.484 55.161 54.840 -0.272 0.000 0.845 566 L CB 0.181 42.072 42.059 -0.279 0.000 1.134 566 L HN 0.789 nan 8.230 nan 0.000 0.500 567 S N -0.932 114.603 115.700 -0.275 0.000 2.537 567 S HA 0.462 4.932 4.470 0.000 0.000 0.270 567 S C -0.540 174.073 174.600 0.022 0.000 1.142 567 S CA -0.862 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 1.959 117.668 115.700 0.015 0.000 2.624 568 S HA 0.617 5.087 4.470 0.000 0.000 0.263 568 S C 0.158 174.800 174.600 0.070 0.000 1.287 568 S CA -0.867 57.354 58.200 0.035 0.000 0.990 568 S CB 0.401 63.603 63.200 0.004 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 0.045 0.000 0.921 569 R CB 0.000 30.326 30.300 0.044 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535