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_C DATA FIRST_RESID 37 DATA SEQUENCE DPPFVPPRYL RPTGGRNSIR YSELAPLFDT TRVYLVDNKS TDVASLNYQN DATA SEQUENCE DHSNFLTTVI QNNDYSPGEA STQTINLDDR SHWGGDLKTI LHTNMPNVNE DATA SEQUENCE FMFTNKFKAR VMVSRLPTKD NQVELKYEWV EFTLPEGNYS ETMTIDLMNN DATA SEQUENCE AIVEHYLKVG RQNGVLESDI GVKFDTRNFR LGFDPVTGLV MPGVYTNEAF DATA SEQUENCE HPDIILLPGC GVDFTHSRLS NLLGIRKRQP FQEGFRITYD DLEGGNIPAL DATA SEQUENCE LDVDAYQASL XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXKK PVIKPLTEDS DATA SEQUENCE KKRSYNLISN DSTFTQYRSW YLAYNYGDPQ TGIRSWTLLC TPDVTCGSEQ DATA SEQUENCE VYWSLPDMMQ DPVTFRSTRQ ISNFPVVGAE LLPVHSKSFY NDQAVYSQLI DATA SEQUENCE RQFTSLTHVF NRFPENQILA RPPAPTITTV SENVPALTDH GTLPLRNSIG DATA SEQUENCE GVQRVTITDA RRRTCPYVYK ALGIVSPRVL SSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.340 176.300 0.066 0.000 2.045 37 D CA 0.000 54.038 54.000 0.063 0.000 0.868 37 D CB 0.000 40.833 40.800 0.056 0.000 0.688 38 P HA 0.340 nan 4.420 nan 0.000 0.276 38 P C -2.057 175.256 177.300 0.023 0.000 1.261 38 P CA -0.772 62.351 63.100 0.039 0.000 0.800 38 P CB 0.635 32.360 31.700 0.042 0.000 1.066 39 P HA -0.004 nan 4.420 nan 0.000 0.263 39 P C 0.576 177.411 177.300 -0.775 0.000 1.386 39 P CA -0.243 62.599 63.100 -0.429 0.000 0.797 39 P CB -0.720 30.788 31.700 -0.319 0.000 1.381 40 F N -2.660 117.293 119.950 0.005 0.000 1.744 40 F HA -0.381 4.146 4.527 0.000 0.000 0.110 40 F C 0.289 176.094 175.800 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 -1.196 118.976 119.914 0.430 0.000 3.556 41 V HA -0.092 4.028 4.120 0.000 0.000 0.463 41 V C -1.844 174.328 176.094 0.131 0.000 0.681 41 V CA -0.678 61.757 62.300 0.225 0.000 1.957 41 V CB -1.840 30.019 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 -2.265 175.083 177.300 0.081 0.000 1.227 42 P CA -0.973 62.182 63.100 0.091 0.000 0.781 42 P CB 0.277 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 -0.174 177.198 177.300 0.119 0.000 1.216 43 P CA -0.126 63.023 63.100 0.081 0.000 0.776 43 P CB 0.449 32.192 31.700 0.071 0.000 0.881 44 R N 2.142 122.704 120.500 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 0.142 0.000 0.968 44 R CA -0.922 55.236 56.100 0.096 0.000 0.889 44 R CB 0.756 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 -0.623 175.292 175.900 0.026 0.000 0.965 45 Y CA -1.519 56.594 58.100 0.021 0.000 1.108 45 Y CB 1.062 39.535 38.460 0.022 0.000 1.180 45 Y HN 0.395 nan 8.280 nan 0.000 0.458 46 L N 4.525 125.763 121.223 0.024 0.000 2.499 46 L HA 0.193 4.534 4.340 0.000 0.000 0.281 46 L C 0.920 177.801 176.870 0.018 0.000 1.234 46 L CA -0.136 54.694 54.840 -0.017 0.000 0.839 46 L CB 0.344 42.431 42.059 0.047 0.000 1.104 46 L HN 0.786 nan 8.230 nan 0.000 0.500 47 R N 3.384 123.891 120.500 0.013 0.000 2.594 47 R HA 0.219 4.559 4.340 0.000 0.000 0.272 47 R C -2.160 174.253 176.300 0.189 0.000 1.074 47 R CA -1.328 54.832 56.100 0.101 0.000 1.105 47 R CB 0.518 30.885 30.300 0.112 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 -1.004 176.347 177.300 0.085 0.000 1.209 48 P CA 0.119 63.295 63.100 0.126 0.000 0.763 48 P CB 0.795 32.557 31.700 0.103 0.000 0.816 49 T N 1.957 116.529 114.554 0.030 0.000 3.629 49 T HA 0.522 4.872 4.350 0.000 0.000 0.317 49 T C 0.596 175.230 174.700 -0.109 0.000 1.690 49 T CA -0.227 61.813 62.100 -0.100 0.000 1.276 49 T CB -0.378 68.472 68.868 -0.031 0.000 1.205 49 T HN 0.756 nan 8.240 nan 0.000 0.824 50 G N 0.048 108.782 108.800 -0.111 0.000 2.299 50 G HA2 0.445 4.405 3.960 0.000 0.000 0.219 50 G HA3 0.445 4.405 3.960 0.000 0.000 0.219 50 G C 0.012 174.909 174.900 -0.005 0.000 2.786 50 G CA -0.176 44.892 45.100 -0.054 0.000 1.025 50 G HN 0.855 nan 8.290 nan 0.000 0.582 51 G N 0.843 109.651 108.800 0.012 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 0.974 175.901 174.900 0.044 0.000 0.832 51 G CA 0.656 45.780 45.100 0.039 0.000 1.234 51 G HN 0.558 nan 8.290 nan 0.000 0.466 52 R N 0.440 120.955 120.500 0.026 0.000 2.094 52 R HA 0.003 4.343 4.340 0.000 0.000 0.239 52 R C -0.068 176.203 176.300 -0.048 0.000 1.137 52 R CA 1.618 57.714 56.100 -0.008 0.000 0.943 52 R CB -0.173 30.132 30.300 0.010 0.000 0.850 52 R HN 0.311 nan 8.270 nan 0.000 0.433 53 N N -0.046 118.659 118.700 0.007 0.000 2.648 53 N HA 0.132 4.872 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 -0.005 53.059 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 -0.069 nan 8.380 nan 0.000 0.532 54 S N 1.818 117.570 115.700 0.086 0.000 2.582 54 S HA 0.304 4.774 4.470 0.000 0.000 0.296 54 S C -1.463 173.230 174.600 0.155 0.000 1.118 54 S CA -0.658 57.516 58.200 -0.042 0.000 0.947 54 S CB 0.812 63.906 63.200 -0.178 0.000 1.131 54 S HN 0.459 nan 8.310 nan 0.000 0.453 55 I N 5.381 125.999 120.570 0.079 0.000 2.328 55 I HA 0.497 4.667 4.170 0.000 0.000 0.287 55 I C -0.139 175.957 176.117 -0.035 0.000 1.012 55 I CA -0.687 60.584 61.300 -0.047 0.000 1.195 55 I CB 0.469 38.318 38.000 -0.252 0.000 1.350 55 I HN 0.652 nan 8.210 nan 0.000 0.464 56 R N 5.747 126.233 120.500 -0.024 0.000 2.490 56 R HA 0.063 4.403 4.340 0.000 0.000 0.280 56 R C -0.369 175.960 176.300 0.047 0.000 1.077 56 R CA -0.083 56.022 56.100 0.007 0.000 1.065 56 R CB 0.717 31.010 30.300 -0.012 0.000 1.003 56 R HN 0.670 nan 8.270 nan 0.000 0.470 57 Y N 1.831 122.102 120.300 -0.049 0.000 2.636 57 Y HA 0.140 4.690 4.550 0.000 0.000 0.260 57 Y C 1.002 176.889 175.900 -0.022 0.000 1.177 57 Y CA 0.099 58.177 58.100 -0.038 0.000 1.209 57 Y CB 0.220 38.663 38.460 -0.028 0.000 1.166 57 Y HN 0.826 nan 8.280 nan 0.000 0.531 58 S N -0.710 114.854 115.700 -0.228 0.000 1.799 58 S HA -0.264 4.206 4.470 0.000 0.000 0.230 58 S C 0.569 174.982 174.600 -0.312 0.000 0.932 58 S CA 2.029 60.067 58.200 -0.270 0.000 1.516 58 S CB -1.163 61.858 63.200 -0.298 0.000 1.962 58 S HN 0.671 nan 8.310 nan 0.000 0.542 59 E N 0.022 119.849 120.200 -0.621 0.000 2.573 59 E HA 0.667 5.017 4.350 0.000 0.000 0.218 59 E C 0.897 177.565 176.600 0.114 0.000 0.777 59 E CA -0.096 56.103 56.400 -0.335 0.000 0.970 59 E CB -0.040 29.436 29.700 -0.374 0.000 1.666 59 E HN 0.743 nan 8.360 nan 0.000 0.384 60 L N -0.114 121.334 121.223 0.375 0.000 5.891 60 L HA -0.341 3.999 4.340 0.000 0.000 0.053 60 L C -0.841 176.155 176.870 0.210 0.000 2.528 60 L CA 2.414 57.484 54.840 0.383 0.000 1.612 60 L CB -1.338 40.956 42.059 0.391 0.000 2.817 60 L HN 0.734 nan 8.230 nan 0.000 0.990 61 A N -0.568 122.361 122.820 0.182 0.000 2.456 61 A HA 0.751 5.071 4.320 0.000 0.000 0.288 61 A C -2.654 174.974 177.584 0.072 0.000 1.042 61 A CA -0.539 51.556 52.037 0.097 0.000 0.738 61 A CB 0.810 19.846 19.000 0.061 0.000 1.266 61 A HN 0.515 nan 8.150 nan 0.000 0.407 62 P HA 0.278 nan 4.420 nan 0.000 0.265 62 P C -0.525 176.740 177.300 -0.058 0.000 1.187 62 P CA 0.113 63.205 63.100 -0.014 0.000 0.766 62 P CB 0.480 32.139 31.700 -0.067 0.000 0.820 63 L N 2.930 124.130 121.223 -0.039 0.000 2.330 63 L HA 0.499 4.839 4.340 0.000 0.000 0.271 63 L C 0.025 176.899 176.870 0.008 0.000 1.013 63 L CA -0.772 54.081 54.840 0.020 0.000 0.816 63 L CB 0.770 42.866 42.059 0.061 0.000 1.287 63 L HN 0.180 nan 8.230 nan 0.000 0.435 64 F N 0.515 120.523 119.950 0.097 0.000 2.110 64 F HA 0.113 4.640 4.527 0.000 0.000 0.267 64 F C 0.774 176.678 175.800 0.174 0.000 1.141 64 F CA -0.025 58.044 58.000 0.116 0.000 1.197 64 F CB 0.056 39.090 39.000 0.057 0.000 1.674 64 F HN 0.580 nan 8.300 nan 0.000 0.512 65 D N -0.753 119.866 120.400 0.365 0.000 2.378 65 D HA -0.008 4.632 4.640 0.000 0.000 0.238 65 D C -0.332 176.097 176.300 0.214 0.000 1.180 65 D CA 0.369 54.513 54.000 0.239 0.000 0.895 65 D CB 0.399 41.234 40.800 0.059 0.000 1.192 65 D HN 0.570 nan 8.370 nan 0.000 0.438 66 T N -0.433 114.252 114.554 0.219 0.000 3.530 66 T HA -0.083 4.267 4.350 0.000 0.000 0.410 66 T C 0.062 174.833 174.700 0.118 0.000 0.765 66 T CA 0.825 63.011 62.100 0.143 0.000 2.161 66 T CB -2.189 66.728 68.868 0.082 0.000 1.725 66 T HN 0.950 nan 8.240 nan 0.000 0.748 67 T N -0.789 113.832 114.554 0.111 0.000 2.927 67 T HA 0.805 5.155 4.350 0.000 0.000 0.286 67 T C -0.302 174.347 174.700 -0.086 0.000 1.040 67 T CA -1.228 60.878 62.100 0.009 0.000 1.010 67 T CB 2.724 71.574 68.868 -0.030 0.000 1.177 67 T HN 0.563 nan 8.240 nan 0.000 0.546 68 R N 0.710 121.099 120.500 -0.185 0.000 2.502 68 R HA 0.566 4.906 4.340 0.000 0.000 0.300 68 R C -1.404 174.543 176.300 -0.588 0.000 0.984 68 R CA -0.827 55.033 56.100 -0.400 0.000 0.882 68 R CB 1.627 31.624 30.300 -0.505 0.000 1.180 68 R HN 0.739 nan 8.270 nan 0.000 0.444 69 V N 2.229 121.853 119.914 -0.484 0.000 2.275 69 V HA 0.459 4.579 4.120 0.000 0.000 0.272 69 V C -0.830 175.085 176.094 -0.299 0.000 1.028 69 V CA -0.915 61.181 62.300 -0.340 0.000 0.810 69 V CB 0.005 31.712 31.823 -0.193 0.000 1.043 69 V HN 0.532 nan 8.190 nan 0.000 0.453 70 Y N 4.605 124.898 120.300 -0.012 0.000 2.346 70 Y HA 0.654 5.204 4.550 0.000 0.000 0.330 70 Y C 0.084 175.992 175.900 0.014 0.000 1.178 70 Y CA -0.977 57.125 58.100 0.002 0.000 1.331 70 Y CB 1.050 39.513 38.460 0.006 0.000 1.253 70 Y HN 0.505 nan 8.280 nan 0.000 0.529 71 L N 4.390 125.718 121.223 0.176 0.000 2.457 71 L HA 0.368 4.708 4.340 0.000 0.000 0.252 71 L C -0.243 176.732 176.870 0.175 0.000 1.132 71 L CA -0.116 54.806 54.840 0.136 0.000 0.938 71 L CB 0.977 43.085 42.059 0.081 0.000 1.246 71 L HN 0.536 nan 8.230 nan 0.000 0.476 72 V N 1.942 121.955 119.914 0.165 0.000 3.036 72 V HA 0.265 4.385 4.120 0.000 0.000 0.308 72 V C 0.905 177.094 176.094 0.158 0.000 1.070 72 V CA 0.031 62.411 62.300 0.134 0.000 1.056 72 V CB 1.711 33.569 31.823 0.059 0.000 1.084 72 V HN 0.872 nan 8.190 nan 0.000 0.471 73 D N 1.527 121.927 120.400 -0.000 0.000 2.360 73 D HA -0.039 4.601 4.640 0.000 0.000 0.210 73 D C 0.789 176.890 176.300 -0.332 0.000 1.047 73 D CA 0.175 53.959 54.000 -0.360 0.000 0.854 73 D CB -0.118 40.295 40.800 -0.645 0.000 0.936 73 D HN 0.500 nan 8.370 nan 0.000 0.514 74 N N 0.545 119.164 118.700 -0.136 0.000 2.461 74 N HA -0.028 4.712 4.740 0.000 0.000 0.188 74 N C 1.068 176.543 175.510 -0.058 0.000 1.134 74 N CA 0.302 53.296 53.050 -0.093 0.000 0.878 74 N CB 0.410 38.864 38.487 -0.055 0.000 0.972 74 N HN 0.109 nan 8.380 nan 0.000 0.456 75 K N 0.086 120.466 120.400 -0.034 0.000 2.367 75 K HA 0.142 4.462 4.320 0.000 0.000 0.194 75 K C 1.723 178.334 176.600 0.018 0.000 1.027 75 K CA 0.074 56.368 56.287 0.013 0.000 1.075 75 K CB 0.127 32.664 32.500 0.062 0.000 0.845 75 K HN 0.055 nan 8.250 nan 0.000 0.529 76 S N -1.356 114.323 115.700 -0.034 0.000 2.368 76 S HA -0.139 4.331 4.470 0.000 0.000 0.225 76 S C 1.889 176.473 174.600 -0.028 0.000 1.030 76 S CA 1.703 59.893 58.200 -0.016 0.000 0.999 76 S CB -0.723 62.390 63.200 -0.146 0.000 0.844 76 S HN 0.186 nan 8.310 nan 0.000 0.459 77 T N 2.308 116.828 114.554 -0.057 0.000 2.720 77 T HA -0.102 4.248 4.350 0.000 0.000 0.268 77 T C 1.387 176.073 174.700 -0.023 0.000 1.037 77 T CA 1.736 63.799 62.100 -0.061 0.000 1.144 77 T CB -0.672 68.159 68.868 -0.062 0.000 0.864 77 T HN 0.436 nan 8.240 nan 0.000 0.444 78 D N 0.703 121.099 120.400 -0.006 0.000 2.178 78 D HA -0.023 4.617 4.640 0.000 0.000 0.202 78 D C 1.799 178.114 176.300 0.025 0.000 0.974 78 D CA 0.531 54.537 54.000 0.010 0.000 0.841 78 D CB -0.219 40.587 40.800 0.010 0.000 0.953 78 D HN 0.239 nan 8.370 nan 0.000 0.478 79 V N 1.252 121.188 119.914 0.036 0.000 3.623 79 V HA 0.075 4.195 4.120 0.000 0.000 0.274 79 V C 1.027 177.170 176.094 0.082 0.000 1.244 79 V CA 0.056 62.388 62.300 0.053 0.000 1.182 79 V CB -1.439 30.425 31.823 0.069 0.000 0.925 79 V HN 0.125 nan 8.190 nan 0.000 0.462 80 A N 1.752 124.626 122.820 0.091 0.000 2.453 80 A HA 0.130 4.450 4.320 0.000 0.000 0.293 80 A C 1.258 178.986 177.584 0.240 0.000 1.022 80 A CA 1.265 53.423 52.037 0.201 0.000 1.078 80 A CB -0.743 18.387 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 0.457 175.135 174.600 0.130 0.000 0.859 81 S CA 0.379 58.672 58.200 0.155 0.000 0.954 81 S CB -1.476 61.763 63.200 0.065 0.000 0.400 81 S HN 0.664 nan 8.310 nan 0.000 0.800 82 L N 0.542 121.855 121.223 0.151 0.000 2.678 82 L HA 0.469 4.809 4.340 0.000 0.000 0.211 82 L C 0.870 177.818 176.870 0.129 0.000 1.043 82 L CA 0.160 55.068 54.840 0.113 0.000 0.881 82 L CB -0.172 41.938 42.059 0.085 0.000 1.361 82 L HN 0.134 nan 8.230 nan 0.000 0.484 83 N N -0.200 118.579 118.700 0.131 0.000 2.322 83 N HA 0.020 4.760 4.740 0.000 0.000 0.216 83 N C 0.137 175.678 175.510 0.051 0.000 1.144 83 N CA 0.157 53.269 53.050 0.103 0.000 0.830 83 N CB 0.014 38.565 38.487 0.107 0.000 1.034 83 N HN 0.227 nan 8.380 nan 0.000 0.484 84 Y N 0.982 121.297 120.300 0.024 0.000 2.885 84 Y HA 0.021 4.571 4.550 0.000 0.000 0.380 84 Y C 1.108 177.011 175.900 0.004 0.000 1.064 84 Y CA 0.705 58.809 58.100 0.008 0.000 1.676 84 Y CB -0.013 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 0.091 0.000 1.527 85 Q HA 0.050 4.390 4.340 0.000 0.000 0.160 85 Q C -0.532 175.482 176.000 0.022 0.000 0.633 85 Q CA -0.133 55.708 55.803 0.062 0.000 0.681 85 Q CB 0.316 29.098 28.738 0.075 0.000 1.163 85 Q HN 0.152 nan 8.270 nan 0.000 0.361 86 N N 2.661 121.381 118.700 0.033 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 0.021 0.000 1.048 86 N CA -0.089 52.980 53.050 0.032 0.000 0.886 86 N CB 1.441 39.973 38.487 0.074 0.000 1.185 86 N HN 0.127 nan 8.380 nan 0.000 0.487 87 D N 0.745 121.133 120.400 -0.021 0.000 2.485 87 D HA 0.169 4.809 4.640 0.000 0.000 0.221 87 D C 0.230 176.540 176.300 0.016 0.000 1.112 87 D CA -0.326 53.628 54.000 -0.077 0.000 0.911 87 D CB -0.346 40.351 40.800 -0.172 0.000 1.019 87 D HN 0.625 nan 8.370 nan 0.000 0.516 88 H N 0.463 119.490 119.070 -0.072 0.000 3.329 88 H HA -0.220 4.336 4.556 0.000 0.000 0.245 88 H C 0.511 175.962 175.328 0.205 0.000 1.099 88 H CA 0.907 56.930 56.048 -0.041 0.000 1.186 88 H CB -0.852 28.803 29.762 -0.179 0.000 1.243 88 H HN 0.401 nan 8.280 nan 0.000 0.319 89 S N 0.270 116.125 115.700 0.258 0.000 2.502 89 S HA -0.003 4.467 4.470 0.000 0.000 0.228 89 S C 1.081 175.727 174.600 0.077 0.000 1.061 89 S CA 0.639 58.906 58.200 0.111 0.000 0.935 89 S CB 0.369 63.573 63.200 0.007 0.000 0.809 89 S HN 0.585 nan 8.310 nan 0.000 0.510 90 N N 1.284 120.056 118.700 0.120 0.000 2.636 90 N HA 0.169 4.909 4.740 0.000 0.000 0.287 90 N C -0.703 174.824 175.510 0.029 0.000 1.817 90 N CA -0.626 52.431 53.050 0.012 0.000 0.842 90 N CB -0.934 37.590 38.487 0.063 0.000 1.353 90 N HN 0.351 nan 8.380 nan 0.000 0.500 91 F N -0.369 119.581 119.950 -0.001 0.000 2.378 91 F HA 0.735 5.262 4.527 0.000 0.000 0.325 91 F C -0.270 175.526 175.800 -0.007 0.000 1.097 91 F CA -1.226 56.776 58.000 0.003 0.000 1.079 91 F CB 0.802 39.806 39.000 0.008 0.000 1.240 91 F HN -0.154 nan 8.300 nan 0.000 0.519 92 L N 1.659 122.942 121.223 0.100 0.000 2.322 92 L HA 0.594 4.934 4.340 0.000 0.000 0.279 92 L C 0.102 177.047 176.870 0.125 0.000 1.036 92 L CA -0.560 54.283 54.840 0.006 0.000 0.807 92 L CB 1.877 43.948 42.059 0.022 0.000 1.226 92 L HN 0.927 nan 8.230 nan 0.000 0.433 93 T N -0.099 114.486 114.554 0.052 0.000 2.903 93 T HA 0.467 4.817 4.350 0.000 0.000 0.299 93 T C -0.579 174.154 174.700 0.055 0.000 1.093 93 T CA -0.551 61.615 62.100 0.109 0.000 1.002 93 T CB 1.477 70.453 68.868 0.179 0.000 1.127 93 T HN 0.643 nan 8.240 nan 0.000 0.488 94 T N 1.765 116.357 114.554 0.063 0.000 2.747 94 T HA 0.419 4.769 4.350 0.000 0.000 0.301 94 T C 0.629 175.366 174.700 0.060 0.000 0.952 94 T CA -0.633 61.496 62.100 0.049 0.000 0.983 94 T CB 0.506 69.401 68.868 0.045 0.000 0.930 94 T HN 0.351 nan 8.240 nan 0.000 0.494 95 V N 5.140 125.083 119.914 0.048 0.000 3.219 95 V HA 0.088 4.208 4.120 0.000 0.000 0.377 95 V C 1.070 177.204 176.094 0.066 0.000 1.275 95 V CA -0.059 62.276 62.300 0.058 0.000 1.366 95 V CB -1.560 30.276 31.823 0.022 0.000 1.282 95 V HN 0.820 nan 8.190 nan 0.000 0.487 96 I N -0.407 120.213 120.570 0.082 0.000 2.956 96 I HA 0.119 4.289 4.170 0.000 0.000 0.233 96 I C 0.958 177.137 176.117 0.104 0.000 1.054 96 I CA 0.502 61.868 61.300 0.111 0.000 1.456 96 I CB -0.990 37.087 38.000 0.129 0.000 1.297 96 I HN 0.387 nan 8.210 nan 0.000 0.448 97 Q N 1.602 121.459 119.800 0.095 0.000 2.416 97 Q HA -0.210 4.130 4.340 0.000 0.000 0.353 97 Q C 0.413 176.445 176.000 0.053 0.000 1.408 97 Q CA 0.242 56.087 55.803 0.071 0.000 0.939 97 Q CB -1.122 27.656 28.738 0.066 0.000 1.112 97 Q HN 0.422 nan 8.270 nan 0.000 0.321 98 N N 0.913 119.663 118.700 0.083 0.000 2.420 98 N HA 0.033 4.773 4.740 0.000 0.000 0.185 98 N C 0.395 175.930 175.510 0.042 0.000 1.033 98 N CA 1.435 54.527 53.050 0.069 0.000 0.879 98 N CB 0.433 39.020 38.487 0.167 0.000 1.071 98 N HN 0.595 nan 8.380 nan 0.000 0.437 99 N N -0.534 118.205 118.700 0.064 0.000 2.974 99 N HA -0.117 4.623 4.740 0.000 0.000 0.191 99 N C -0.773 174.769 175.510 0.055 0.000 0.960 99 N CA 1.129 54.206 53.050 0.046 0.000 1.054 99 N CB -1.277 37.220 38.487 0.017 0.000 1.002 99 N HN 0.635 nan 8.380 nan 0.000 0.549 100 D N -1.538 118.909 120.400 0.079 0.000 2.525 100 D HA 0.035 4.675 4.640 0.000 0.000 0.231 100 D C 0.287 176.675 176.300 0.146 0.000 1.216 100 D CA -0.013 54.030 54.000 0.072 0.000 0.813 100 D CB -0.453 40.361 40.800 0.023 0.000 1.108 100 D HN 0.155 nan 8.370 nan 0.000 0.524 101 Y N 2.026 122.345 120.300 0.031 0.000 2.676 101 Y HA 0.401 4.951 4.550 0.000 0.000 0.331 101 Y C 0.187 176.102 175.900 0.025 0.000 1.128 101 Y CA -0.915 57.203 58.100 0.030 0.000 1.360 101 Y CB -1.008 37.475 38.460 0.039 0.000 1.176 101 Y HN -0.074 nan 8.280 nan 0.000 0.518 102 S N -0.616 115.186 115.700 0.170 0.000 3.654 102 S HA -0.195 4.275 4.470 0.000 0.000 0.640 102 S C -1.341 173.281 174.600 0.037 0.000 2.223 102 S CA -0.039 58.206 58.200 0.074 0.000 2.391 102 S CB -1.190 62.037 63.200 0.045 0.000 0.328 102 S HN 0.309 nan 8.310 nan 0.000 1.790 103 P HA 0.051 nan 4.420 nan 0.000 0.199 103 P C 0.703 178.000 177.300 -0.005 0.000 1.085 103 P CA 1.510 64.615 63.100 0.008 0.000 0.924 103 P CB -0.300 31.404 31.700 0.006 0.000 0.736 104 G N -0.650 108.136 108.800 -0.024 0.000 2.338 104 G HA2 0.500 4.460 3.960 0.000 0.000 0.298 104 G HA3 0.500 4.460 3.960 0.000 0.000 0.298 104 G C -0.662 174.176 174.900 -0.104 0.000 1.140 104 G CA 0.225 45.302 45.100 -0.037 0.000 0.860 104 G HN 0.219 nan 8.290 nan 0.000 0.470 105 E N 0.311 120.448 120.200 -0.106 0.000 2.421 105 E HA 0.486 4.836 4.350 0.000 0.000 0.278 105 E C -0.143 176.405 176.600 -0.086 0.000 1.141 105 E CA 0.285 56.567 56.400 -0.197 0.000 0.880 105 E CB 0.605 30.015 29.700 -0.483 0.000 1.381 105 E HN 1.875 nan 8.360 nan 0.000 0.436 106 A N 0.629 123.404 122.820 -0.075 0.000 2.876 106 A HA -0.164 4.156 4.320 0.000 0.000 0.287 106 A C 1.095 178.675 177.584 -0.006 0.000 1.455 106 A CA 1.402 53.442 52.037 0.005 0.000 0.744 106 A CB -2.399 16.642 19.000 0.068 0.000 1.041 106 A HN 0.635 nan 8.150 nan 0.000 0.500 107 S N -0.955 114.731 115.700 -0.024 0.000 2.425 107 S HA -0.034 4.436 4.470 0.000 0.000 0.225 107 S C 2.121 176.712 174.600 -0.015 0.000 1.024 107 S CA 2.215 60.404 58.200 -0.018 0.000 0.951 107 S CB -0.260 62.927 63.200 -0.023 0.000 0.796 107 S HN 1.709 nan 8.310 nan 0.000 0.498 108 T N 0.239 114.784 114.554 -0.015 0.000 3.009 108 T HA 0.114 4.464 4.350 0.000 0.000 0.258 108 T C 0.631 175.321 174.700 -0.017 0.000 1.063 108 T CA -0.077 62.015 62.100 -0.014 0.000 1.139 108 T CB -0.436 68.424 68.868 -0.012 0.000 0.890 108 T HN 0.530 nan 8.240 nan 0.000 0.471 109 Q N 2.892 122.682 119.800 -0.017 0.000 2.311 109 Q HA 0.409 4.749 4.340 0.000 0.000 0.272 109 Q C -0.395 175.589 176.000 -0.028 0.000 1.012 109 Q CA -0.168 55.618 55.803 -0.029 0.000 0.891 109 Q CB 0.402 29.119 28.738 -0.035 0.000 1.201 109 Q HN 0.490 nan 8.270 nan 0.000 0.391 110 T N -0.855 113.676 114.554 -0.038 0.000 2.856 110 T HA 0.563 4.913 4.350 0.000 0.000 0.283 110 T C 0.122 174.796 174.700 -0.043 0.000 1.008 110 T CA -0.910 61.168 62.100 -0.036 0.000 0.997 110 T CB 0.819 69.666 68.868 -0.035 0.000 0.992 110 T HN 0.471 nan 8.240 nan 0.000 0.454 111 I N 3.639 124.182 120.570 -0.044 0.000 2.372 111 I HA 0.117 4.287 4.170 0.000 0.000 0.298 111 I C 0.556 176.619 176.117 -0.090 0.000 1.137 111 I CA -0.623 60.643 61.300 -0.056 0.000 1.314 111 I CB -0.334 37.624 38.000 -0.070 0.000 1.444 111 I HN 0.549 nan 8.210 nan 0.000 0.541 112 N N 7.002 125.658 118.700 -0.072 0.000 2.381 112 N HA 0.433 5.173 4.740 0.000 0.000 0.241 112 N C -0.557 174.890 175.510 -0.105 0.000 1.279 112 N CA 0.201 53.212 53.050 -0.065 0.000 0.896 112 N CB 1.043 39.511 38.487 -0.032 0.000 1.118 112 N HN 0.421 nan 8.380 nan 0.000 0.438 113 L N 0.679 121.874 121.223 -0.048 0.000 2.482 113 L HA 0.234 4.574 4.340 0.000 0.000 0.263 113 L C -0.197 176.778 176.870 0.175 0.000 0.957 113 L CA -1.157 53.693 54.840 0.017 0.000 0.836 113 L CB 2.194 44.183 42.059 -0.116 0.000 1.324 113 L HN 0.582 nan 8.230 nan 0.000 0.406 114 D N 0.348 120.932 120.400 0.306 0.000 2.419 114 D HA -0.060 4.580 4.640 0.000 0.000 0.236 114 D C -0.140 176.256 176.300 0.160 0.000 1.165 114 D CA -0.014 54.102 54.000 0.193 0.000 0.882 114 D CB 1.469 42.366 40.800 0.162 0.000 1.201 114 D HN 0.543 nan 8.370 nan 0.000 0.443 115 D N 0.687 121.147 120.400 0.101 0.000 2.305 115 D HA -0.021 4.619 4.640 0.000 0.000 0.206 115 D C 1.808 178.153 176.300 0.075 0.000 0.974 115 D CA 0.457 54.506 54.000 0.082 0.000 0.871 115 D CB 0.015 40.848 40.800 0.055 0.000 0.947 115 D HN 0.369 nan 8.370 nan 0.000 0.516 116 R N 0.033 120.572 120.500 0.065 0.000 2.119 116 R HA 0.247 4.587 4.340 0.000 0.000 0.222 116 R C 0.181 176.509 176.300 0.046 0.000 1.088 116 R CA 0.627 56.755 56.100 0.047 0.000 0.984 116 R CB 0.264 30.582 30.300 0.031 0.000 0.884 116 R HN -0.075 nan 8.270 nan 0.000 0.447 117 S N 0.200 115.925 115.700 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 -0.002 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 0.568 119.631 119.070 -0.011 0.000 2.487 118 H HA 0.474 5.030 4.556 0.000 0.000 0.333 118 H C -1.022 174.337 175.328 0.052 0.000 1.114 118 H CA -0.512 55.588 56.048 0.088 0.000 1.310 118 H CB 0.389 30.198 29.762 0.079 0.000 1.462 118 H HN 0.528 nan 8.280 nan 0.000 0.516 119 W N 1.588 122.873 121.300 -0.025 0.000 1.940 119 W HA 0.507 5.167 4.660 0.000 0.000 0.516 119 W C 0.343 176.845 176.519 -0.029 0.000 2.058 119 W CA 0.307 57.611 57.345 -0.068 0.000 2.332 119 W CB 0.321 29.765 29.460 -0.027 0.000 1.870 119 W HN 0.975 nan 8.180 nan 0.000 0.766 120 G N -0.007 108.959 108.800 0.277 0.000 2.482 120 G HA2 0.415 4.375 3.960 0.000 0.000 0.201 120 G HA3 0.415 4.375 3.960 0.000 0.000 0.201 120 G C -0.670 174.298 174.900 0.114 0.000 3.137 120 G CA -0.551 44.644 45.100 0.158 0.000 0.798 120 G HN 0.736 nan 8.290 nan 0.000 0.493 121 G N 0.161 109.023 108.800 0.102 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 -0.178 174.743 174.900 0.035 0.000 1.312 121 G CA -0.621 44.519 45.100 0.067 0.000 1.036 121 G HN 0.365 nan 8.290 nan 0.000 0.513 122 D N -1.280 119.133 120.400 0.022 0.000 2.380 122 D HA 0.273 4.913 4.640 0.000 0.000 0.254 122 D C -0.472 175.828 176.300 -0.000 0.000 1.288 122 D CA 0.278 54.288 54.000 0.016 0.000 1.008 122 D CB 1.524 42.332 40.800 0.013 0.000 1.099 122 D HN 0.123 nan 8.370 nan 0.000 0.537 123 L N 0.190 121.419 121.223 0.010 0.000 2.392 123 L HA 0.140 4.480 4.340 0.000 0.000 0.262 123 L C -1.127 175.756 176.870 0.022 0.000 1.498 123 L CA -0.269 54.564 54.840 -0.011 0.000 0.820 123 L CB 0.396 42.417 42.059 -0.063 0.000 0.990 123 L HN 0.129 nan 8.230 nan 0.000 0.520 124 K N 1.982 122.376 120.400 -0.010 0.000 2.150 124 K HA 0.374 4.694 4.320 0.000 0.000 0.261 124 K C 0.427 176.994 176.600 -0.054 0.000 1.127 124 K CA -0.103 56.163 56.287 -0.036 0.000 0.989 124 K CB 0.182 32.667 32.500 -0.025 0.000 1.475 124 K HN 0.611 nan 8.250 nan 0.000 0.391 125 T N -0.939 113.545 114.554 -0.116 0.000 2.788 125 T HA 0.447 4.797 4.350 0.000 0.000 0.280 125 T C 0.545 175.200 174.700 -0.074 0.000 0.984 125 T CA -0.609 61.392 62.100 -0.165 0.000 0.972 125 T CB 0.855 69.398 68.868 -0.543 0.000 1.039 125 T HN 0.355 nan 8.240 nan 0.000 0.530 126 I N 1.522 122.106 120.570 0.022 0.000 2.641 126 I HA 0.254 4.424 4.170 0.000 0.000 0.275 126 I C -0.828 175.404 176.117 0.191 0.000 1.129 126 I CA -0.797 60.551 61.300 0.080 0.000 1.094 126 I CB 1.184 39.225 38.000 0.068 0.000 1.232 126 I HN 0.439 nan 8.210 nan 0.000 0.503 127 L N 5.123 126.495 121.223 0.248 0.000 2.439 127 L HA 0.492 4.832 4.340 0.000 0.000 0.261 127 L C -0.334 176.732 176.870 0.327 0.000 1.153 127 L CA 0.230 55.287 54.840 0.362 0.000 0.808 127 L CB 0.587 42.932 42.059 0.476 0.000 1.126 127 L HN 0.501 nan 8.230 nan 0.000 0.460 128 H N 1.597 120.783 119.070 0.193 0.000 3.273 128 H HA 0.255 4.811 4.556 0.000 0.000 0.312 128 H C -1.348 174.091 175.328 0.184 0.000 1.301 128 H CA -0.073 56.068 56.048 0.155 0.000 1.578 128 H CB 0.782 30.633 29.762 0.149 0.000 2.161 128 H HN 0.808 nan 8.280 nan 0.000 0.399 129 T N 1.109 115.680 114.554 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 -0.162 0.000 0.991 129 T CA -0.671 61.417 62.100 -0.020 0.000 0.950 129 T CB 1.431 70.353 68.868 0.091 0.000 1.223 129 T HN 0.780 nan 8.240 nan 0.000 0.585 130 N N -1.098 117.568 118.700 -0.056 0.000 2.453 130 N HA 0.091 4.831 4.740 0.000 0.000 0.267 130 N C -0.197 175.283 175.510 -0.051 0.000 1.482 130 N CA -0.523 52.472 53.050 -0.090 0.000 0.841 130 N CB 0.302 38.670 38.487 -0.199 0.000 1.408 130 N HN 0.576 nan 8.380 nan 0.000 0.490 131 M N 2.209 121.761 119.600 -0.079 0.000 2.303 131 M HA 0.216 4.697 4.480 0.000 0.000 0.350 131 M C -2.292 173.872 176.300 -0.225 0.000 1.518 131 M CA -0.579 54.522 55.300 -0.332 0.000 1.070 131 M CB 0.403 32.886 32.600 -0.196 0.000 1.910 131 M HN -0.004 nan 8.290 nan 0.000 0.458 132 P HA 0.042 nan 4.420 nan 0.000 0.272 132 P C -0.253 176.973 177.300 -0.124 0.000 1.248 132 P CA -0.002 62.999 63.100 -0.165 0.000 0.799 132 P CB 0.419 31.951 31.700 -0.280 0.000 0.997 133 N N -1.025 117.589 118.700 -0.143 0.000 2.250 133 N HA -0.013 4.727 4.740 0.000 0.000 0.181 133 N C -0.555 174.883 175.510 -0.120 0.000 1.017 133 N CA 0.449 53.460 53.050 -0.065 0.000 0.866 133 N CB 0.228 38.711 38.487 -0.006 0.000 0.985 133 N HN 0.015 nan 8.380 nan 0.000 0.429 134 V N 1.705 121.512 119.914 -0.178 0.000 2.577 134 V HA 0.386 4.506 4.120 0.000 0.000 0.303 134 V C -1.249 174.793 176.094 -0.086 0.000 1.042 134 V CA -0.921 61.313 62.300 -0.110 0.000 0.872 134 V CB 1.512 33.272 31.823 -0.104 0.000 0.998 134 V HN 0.455 nan 8.190 nan 0.000 0.423 135 N N 1.283 119.972 118.700 -0.020 0.000 2.961 135 N HA 0.224 4.964 4.740 0.000 0.000 0.245 135 N C 0.285 175.866 175.510 0.117 0.000 1.404 135 N CA -0.804 52.271 53.050 0.043 0.000 0.880 135 N CB 1.346 39.845 38.487 0.020 0.000 1.461 135 N HN 0.459 nan 8.380 nan 0.000 0.510 136 E N -0.575 119.724 120.200 0.166 0.000 2.204 136 E HA -0.174 4.176 4.350 0.000 0.000 0.195 136 E C 0.553 177.261 176.600 0.181 0.000 0.990 136 E CA 0.873 57.394 56.400 0.200 0.000 0.821 136 E CB -0.064 29.750 29.700 0.190 0.000 0.750 136 E HN 0.517 nan 8.360 nan 0.000 0.477 137 F N 1.087 121.038 119.950 0.001 0.000 2.031 137 F HA -0.164 4.363 4.527 0.000 0.000 0.295 137 F C 1.939 177.467 175.800 -0.453 0.000 1.133 137 F CA 1.342 59.261 58.000 -0.135 0.000 1.188 137 F CB -0.189 38.870 39.000 0.098 0.000 0.974 137 F HN 0.027 nan 8.300 nan 0.000 0.473 138 M N -0.236 119.133 119.600 -0.385 0.000 2.686 138 M HA 0.021 4.501 4.480 0.000 0.000 0.246 138 M C 0.065 176.209 176.300 -0.261 0.000 1.096 138 M CA 0.219 55.230 55.300 -0.482 0.000 1.076 138 M CB -2.058 30.436 32.600 -0.177 0.000 1.504 138 M HN 0.355 nan 8.290 nan 0.000 0.524 139 F N 0.588 120.532 119.950 -0.011 0.000 3.039 139 F HA -0.280 4.247 4.527 0.000 0.000 0.287 139 F C 0.923 176.760 175.800 0.061 0.000 0.956 139 F CA 0.426 58.450 58.000 0.040 0.000 0.971 139 F CB -2.369 36.656 39.000 0.041 0.000 0.943 139 F HN 0.326 nan 8.300 nan 0.000 0.766 140 T N -4.696 109.974 114.554 0.192 0.000 3.040 140 T HA 0.033 4.383 4.350 0.000 0.000 0.266 140 T C 1.516 176.292 174.700 0.128 0.000 1.005 140 T CA 0.280 62.454 62.100 0.123 0.000 0.906 140 T CB 0.072 68.958 68.868 0.030 0.000 1.082 140 T HN 0.529 nan 8.240 nan 0.000 0.531 141 N N 1.741 120.542 118.700 0.168 0.000 2.368 141 N HA 0.002 4.742 4.740 0.000 0.000 0.176 141 N C 0.320 175.994 175.510 0.273 0.000 1.021 141 N CA 0.237 53.391 53.050 0.174 0.000 0.888 141 N CB 0.067 38.642 38.487 0.146 0.000 0.995 141 N HN 0.352 nan 8.380 nan 0.000 0.437 142 K N 0.196 120.767 120.400 0.285 0.000 2.110 142 K HA 0.408 4.728 4.320 0.000 0.000 0.263 142 K C -1.140 175.717 176.600 0.429 0.000 0.975 142 K CA -0.681 55.783 56.287 0.295 0.000 0.895 142 K CB 1.411 34.012 32.500 0.169 0.000 1.060 142 K HN 0.245 nan 8.250 nan 0.000 0.448 143 F N -1.128 118.925 119.950 0.172 0.000 2.683 143 F HA 0.373 4.900 4.527 0.000 0.000 0.333 143 F C -1.009 174.898 175.800 0.178 0.000 1.160 143 F CA -1.251 56.833 58.000 0.141 0.000 1.099 143 F CB 0.804 39.905 39.000 0.169 0.000 1.344 143 F HN 0.190 nan 8.300 nan 0.000 0.534 144 K N 2.760 123.153 120.400 -0.012 0.000 2.168 144 K HA 0.836 5.156 4.320 0.000 0.000 0.258 144 K C -0.631 176.041 176.600 0.119 0.000 1.010 144 K CA -0.590 55.685 56.287 -0.020 0.000 0.929 144 K CB 1.459 33.986 32.500 0.045 0.000 0.998 144 K HN 0.945 nan 8.250 nan 0.000 0.479 145 A N 2.087 125.029 122.820 0.203 0.000 2.508 145 A HA 0.161 4.481 4.320 0.000 0.000 0.297 145 A C -1.008 176.563 177.584 -0.022 0.000 1.036 145 A CA -0.737 51.420 52.037 0.200 0.000 0.957 145 A CB 0.673 19.872 19.000 0.332 0.000 1.428 145 A HN 0.760 nan 8.150 nan 0.000 0.393 146 R N 1.983 122.205 120.500 -0.463 0.000 2.399 146 R HA 0.397 4.737 4.340 0.000 0.000 0.324 146 R C 0.054 176.159 176.300 -0.326 0.000 1.030 146 R CA 0.393 56.064 56.100 -0.716 0.000 0.984 146 R CB -0.014 29.314 30.300 -1.619 0.000 0.961 146 R HN 1.007 nan 8.270 nan 0.000 0.433 147 V N 1.909 121.745 119.914 -0.129 0.000 3.019 147 V HA 0.466 4.586 4.120 0.000 0.000 0.317 147 V C 0.312 176.488 176.094 0.138 0.000 1.094 147 V CA -1.363 60.956 62.300 0.033 0.000 1.000 147 V CB 1.763 33.665 31.823 0.132 0.000 1.060 147 V HN 0.802 nan 8.190 nan 0.000 0.443 148 M N 1.582 121.297 119.600 0.193 0.000 2.248 148 M HA 0.239 4.719 4.480 0.000 0.000 0.345 148 M C 0.301 176.649 176.300 0.080 0.000 1.243 148 M CA 0.238 55.604 55.300 0.109 0.000 1.090 148 M CB 1.378 34.012 32.600 0.058 0.000 1.683 148 M HN 0.735 nan 8.290 nan 0.000 0.450 149 V N 2.458 122.351 119.914 -0.035 0.000 2.521 149 V HA 0.104 4.224 4.120 0.000 0.000 0.239 149 V C 0.635 176.705 176.094 -0.041 0.000 1.053 149 V CA 1.284 63.585 62.300 0.002 0.000 1.073 149 V CB 0.376 32.185 31.823 -0.023 0.000 0.746 149 V HN 0.984 nan 8.190 nan 0.000 0.476 150 S N -0.235 115.403 115.700 -0.103 0.000 2.720 150 S HA 0.765 5.235 4.470 0.000 0.000 0.287 150 S C -0.592 173.937 174.600 -0.118 0.000 1.168 150 S CA -0.820 57.327 58.200 -0.087 0.000 0.832 150 S CB 2.793 65.946 63.200 -0.079 0.000 1.166 150 S HN 0.362 nan 8.310 nan 0.000 0.493 151 R N 0.690 121.141 120.500 -0.081 0.000 2.980 151 R HA 0.330 4.670 4.340 0.000 0.000 0.211 151 R C -1.907 174.364 176.300 -0.048 0.000 1.542 151 R CA -0.118 55.934 56.100 -0.079 0.000 0.924 151 R CB -0.358 29.898 30.300 -0.074 0.000 1.492 151 R HN 0.797 nan 8.270 nan 0.000 0.436 152 L N 2.133 123.328 121.223 -0.047 0.000 2.558 152 L HA 0.771 5.111 4.340 0.000 0.000 0.260 152 L C -1.920 174.932 176.870 -0.029 0.000 1.130 152 L CA -1.961 52.860 54.840 -0.032 0.000 1.049 152 L CB 1.498 43.538 42.059 -0.031 0.000 1.758 152 L HN 0.387 nan 8.230 nan 0.000 0.555 153 P HA 0.420 nan 4.420 nan 0.000 0.301 153 P C -1.507 175.783 177.300 -0.017 0.000 1.420 153 P CA -0.289 62.800 63.100 -0.018 0.000 1.006 153 P CB 1.869 33.561 31.700 -0.013 0.000 0.982 154 T N 2.396 116.940 114.554 -0.017 0.000 2.916 154 T HA 0.399 4.749 4.350 0.000 0.000 0.305 154 T C 0.045 174.739 174.700 -0.011 0.000 1.119 154 T CA -0.387 61.704 62.100 -0.014 0.000 1.008 154 T CB 1.415 70.273 68.868 -0.017 0.000 1.129 154 T HN 0.269 nan 8.240 nan 0.000 0.480 155 K N 0.911 121.306 120.400 -0.009 0.000 3.534 155 K HA -0.154 4.166 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 -1.458 118.938 120.400 -0.005 0.000 2.961 156 D HA -0.182 4.458 4.640 0.000 0.000 0.242 156 D C 0.505 176.802 176.300 -0.004 0.000 0.826 156 D CA 2.026 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 1.238 119.937 118.700 -0.003 0.000 2.181 157 N HA 0.092 4.832 4.740 0.000 0.000 0.207 157 N C 0.320 175.828 175.510 -0.003 0.000 1.182 157 N CA 0.155 53.204 53.050 -0.002 0.000 0.893 157 N CB 0.096 38.583 38.487 -0.001 0.000 1.032 157 N HN 0.303 nan 8.380 nan 0.000 0.513 158 Q N 0.329 120.126 119.800 -0.004 0.000 2.443 158 Q HA 0.357 4.697 4.340 0.000 0.000 0.232 158 Q C -0.389 175.606 176.000 -0.009 0.000 1.026 158 Q CA -0.235 55.565 55.803 -0.005 0.000 0.924 158 Q CB 1.709 30.444 28.738 -0.005 0.000 1.256 158 Q HN 0.219 nan 8.270 nan 0.000 0.519 159 V N -1.495 118.413 119.914 -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 -0.882 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 4.020 124.200 120.200 -0.034 0.000 2.316 160 E HA 0.549 4.899 4.350 0.000 0.000 0.275 160 E C -1.126 175.421 176.600 -0.089 0.000 1.029 160 E CA -0.490 55.883 56.400 -0.046 0.000 0.871 160 E CB 1.179 30.854 29.700 -0.041 0.000 1.022 160 E HN 0.818 nan 8.360 nan 0.000 0.418 161 L N 5.263 126.415 121.223 -0.118 0.000 2.319 161 L HA 0.427 4.767 4.340 0.000 0.000 0.281 161 L C -0.202 176.400 176.870 -0.448 0.000 1.005 161 L CA -0.956 53.716 54.840 -0.280 0.000 0.828 161 L CB 1.349 43.273 42.059 -0.225 0.000 1.227 161 L HN 0.338 nan 8.230 nan 0.000 0.415 162 K N 3.243 123.333 120.400 -0.516 0.000 2.138 162 K HA 0.587 4.907 4.320 0.000 0.000 0.263 162 K C -1.277 174.938 176.600 -0.641 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 -0.047 120.215 120.300 -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 2.484 40.838 38.460 -0.176 0.000 1.246 163 Y HN 0.526 nan 8.280 nan 0.000 0.449 164 E N 2.184 122.388 120.200 0.008 0.000 2.304 164 E HA 0.286 4.636 4.350 0.000 0.000 0.277 164 E C -1.907 174.658 176.600 -0.059 0.000 0.898 164 E CA -0.833 55.568 56.400 0.002 0.000 0.764 164 E CB 1.194 30.925 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 -0.033 0.000 2.295 165 W HA 0.247 4.907 4.660 0.000 0.000 0.335 165 W C 0.028 176.429 176.519 -0.197 0.000 1.351 165 W CA -0.029 57.255 57.345 -0.102 0.000 1.273 165 W CB 0.603 30.017 29.460 -0.078 0.000 1.214 165 W HN 0.170 nan 8.180 nan 0.000 0.563 166 V N 4.791 124.603 119.914 -0.171 0.000 2.525 166 V HA 0.249 4.369 4.120 0.000 0.000 0.299 166 V C -0.464 175.168 176.094 -0.771 0.000 1.034 166 V CA -1.100 60.916 62.300 -0.473 0.000 0.863 166 V CB 1.397 32.778 31.823 -0.737 0.000 0.999 166 V HN 0.541 nan 8.190 nan 0.000 0.423 167 E N 5.540 125.448 120.200 -0.487 0.000 2.257 167 E HA 0.326 4.676 4.350 0.000 0.000 0.278 167 E C -1.100 175.189 176.600 -0.517 0.000 1.049 167 E CA -0.199 55.955 56.400 -0.411 0.000 0.876 167 E CB 0.517 30.107 29.700 -0.184 0.000 1.035 167 E HN 0.615 nan 8.360 nan 0.000 0.419 168 F N 1.760 121.515 119.950 -0.325 0.000 2.408 168 F HA 0.364 4.891 4.527 0.000 0.000 0.325 168 F C 0.717 176.446 175.800 -0.118 0.000 1.082 168 F CA -0.549 57.270 58.000 -0.303 0.000 1.032 168 F CB 1.745 40.348 39.000 -0.661 0.000 1.259 168 F HN 0.291 nan 8.300 nan 0.000 0.503 169 T N 0.307 114.990 114.554 0.216 0.000 2.921 169 T HA 0.707 5.057 4.350 0.000 0.000 0.297 169 T C -1.000 173.823 174.700 0.204 0.000 1.013 169 T CA -0.860 61.354 62.100 0.190 0.000 0.990 169 T CB 1.034 69.977 68.868 0.126 0.000 1.023 169 T HN 0.445 nan 8.240 nan 0.000 0.447 170 L N 3.561 124.901 121.223 0.195 0.000 2.334 170 L HA 0.635 4.975 4.340 0.000 0.000 0.272 170 L C -1.880 175.042 176.870 0.088 0.000 1.020 170 L CA -2.521 52.404 54.840 0.142 0.000 0.812 170 L CB 1.734 43.867 42.059 0.123 0.000 1.264 170 L HN 0.510 nan 8.230 nan 0.000 0.439 171 P HA 0.117 nan 4.420 nan 0.000 0.274 171 P C -1.069 176.228 177.300 -0.005 0.000 1.237 171 P CA -0.491 62.627 63.100 0.032 0.000 0.793 171 P CB 0.818 32.534 31.700 0.027 0.000 0.977 172 E N 0.416 120.611 120.200 -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 0.284 56.657 56.400 -0.044 0.000 0.854 172 E CB 0.852 30.550 29.700 -0.003 0.000 1.046 172 E HN 0.825 nan 8.360 nan 0.000 0.409 173 G N 4.127 112.797 108.800 -0.218 0.000 1.929 173 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 173 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 173 G C -0.227 174.291 174.900 -0.637 0.000 2.200 173 G CA -0.284 44.609 45.100 -0.344 0.000 1.552 173 G HN 0.631 nan 8.290 nan 0.000 0.498 174 N N 1.774 120.274 118.700 -0.334 0.000 1.960 174 N HA 0.207 4.947 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 1.168 54.076 53.050 -0.238 0.000 0.802 174 N CB -0.114 38.325 38.487 -0.081 0.000 1.031 174 N HN 0.695 nan 8.380 nan 0.000 0.490 175 Y N 0.428 120.707 120.300 -0.035 0.000 2.914 175 Y HA 0.654 5.204 4.550 0.000 0.000 0.324 175 Y C 0.601 176.463 175.900 -0.063 0.000 1.280 175 Y CA -0.891 57.179 58.100 -0.050 0.000 1.133 175 Y CB 0.314 38.754 38.460 -0.033 0.000 1.395 175 Y HN 0.745 nan 8.280 nan 0.000 0.645 176 S N -0.433 115.350 115.700 0.138 0.000 3.025 176 S HA -0.167 4.303 4.470 0.000 0.000 0.857 176 S C 0.614 175.180 174.600 -0.056 0.000 0.978 176 S CA 0.171 58.383 58.200 0.020 0.000 1.339 176 S CB -0.832 62.387 63.200 0.031 0.000 0.955 176 S HN 0.882 nan 8.310 nan 0.000 0.248 177 E N 1.653 121.798 120.200 -0.091 0.000 2.118 177 E HA -0.174 4.176 4.350 0.000 0.000 0.195 177 E C 1.642 178.140 176.600 -0.170 0.000 0.992 177 E CA 1.730 58.047 56.400 -0.138 0.000 0.804 177 E CB -0.547 29.067 29.700 -0.145 0.000 0.741 177 E HN 0.714 nan 8.360 nan 0.000 0.458 178 T N 1.081 115.545 114.554 -0.150 0.000 2.737 178 T HA -0.115 4.235 4.350 0.000 0.000 0.265 178 T C 1.759 176.319 174.700 -0.233 0.000 1.038 178 T CA 1.410 63.404 62.100 -0.178 0.000 1.144 178 T CB -0.232 68.551 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 -0.202 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 1.315 56.467 55.300 -0.247 0.000 1.099 179 M CB -0.332 32.193 32.600 -0.124 0.000 1.394 179 M HN 0.168 nan 8.290 nan 0.000 0.426 180 T N 0.851 115.268 114.554 -0.229 0.000 2.857 180 T HA -0.012 4.338 4.350 0.000 0.000 0.266 180 T C 1.644 176.135 174.700 -0.348 0.000 1.048 180 T CA 1.248 63.197 62.100 -0.252 0.000 1.139 180 T CB -0.238 68.489 68.868 -0.234 0.000 0.874 180 T HN 0.401 nan 8.240 nan 0.000 0.455 181 I N 1.347 121.702 120.570 -0.360 0.000 2.179 181 I HA -0.173 3.997 4.170 0.000 0.000 0.242 181 I C 2.136 178.035 176.117 -0.363 0.000 1.088 181 I CA 1.420 62.474 61.300 -0.410 0.000 1.357 181 I CB -0.416 37.408 38.000 -0.293 0.000 1.051 181 I HN 0.147 nan 8.210 nan 0.000 0.409 182 D N 0.812 120.982 120.400 -0.384 0.000 2.218 182 D HA -0.135 4.505 4.640 0.000 0.000 0.204 182 D C 2.222 178.366 176.300 -0.260 0.000 0.976 182 D CA 1.060 54.783 54.000 -0.461 0.000 0.853 182 D CB -0.074 40.072 40.800 -1.091 0.000 0.939 182 D HN 0.283 nan 8.370 nan 0.000 0.481 183 L N -0.451 120.638 121.223 -0.224 0.000 2.179 183 L HA 0.014 4.354 4.340 0.000 0.000 0.208 183 L C 2.173 179.011 176.870 -0.053 0.000 1.096 183 L CA 0.480 55.302 54.840 -0.029 0.000 0.779 183 L CB -0.208 41.827 42.059 -0.040 0.000 0.922 183 L HN 0.085 nan 8.230 nan 0.000 0.443 184 M N -0.580 118.866 119.600 -0.257 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 -0.033 0.000 1.063 184 M CA 1.412 56.490 55.300 -0.371 0.000 1.114 184 M CB -0.319 31.539 32.600 -1.237 0.000 1.387 184 M HN 0.281 nan 8.290 nan 0.000 0.420 185 N N 0.139 118.835 118.700 -0.007 0.000 2.416 185 N HA -0.070 4.670 4.740 0.000 0.000 0.177 185 N C 1.315 176.898 175.510 0.121 0.000 1.036 185 N CA 0.742 53.877 53.050 0.142 0.000 0.901 185 N CB -0.289 38.297 38.487 0.165 0.000 0.976 185 N HN 0.320 nan 8.380 nan 0.000 0.444 186 N N 1.569 120.347 118.700 0.129 0.000 2.244 186 N HA -0.026 4.714 4.740 0.000 0.000 0.183 186 N C 1.482 177.062 175.510 0.117 0.000 1.016 186 N CA 1.041 54.187 53.050 0.161 0.000 0.866 186 N CB -0.060 38.571 38.487 0.240 0.000 0.980 186 N HN 0.145 nan 8.380 nan 0.000 0.430 187 A N 0.274 123.142 122.820 0.079 0.000 2.014 187 A HA 0.023 4.343 4.320 0.000 0.000 0.218 187 A C 1.941 179.477 177.584 -0.080 0.000 1.163 187 A CA 0.662 52.724 52.037 0.041 0.000 0.652 187 A CB -0.388 18.625 19.000 0.021 0.000 0.808 187 A HN 0.281 nan 8.150 nan 0.000 0.449 188 I N -0.107 120.364 120.570 -0.166 0.000 2.439 188 I HA -0.129 4.041 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 1.047 62.295 61.300 -0.087 0.000 1.438 188 I CB -1.200 36.791 38.000 -0.014 0.000 1.085 188 I HN 0.133 nan 8.210 nan 0.000 0.427 189 V N 0.709 120.736 119.914 0.188 0.000 2.379 189 V HA -0.165 3.955 4.120 0.000 0.000 0.245 189 V C 2.382 178.641 176.094 0.274 0.000 1.044 189 V CA 1.326 63.772 62.300 0.244 0.000 1.036 189 V CB -0.603 31.318 31.823 0.163 0.000 0.664 189 V HN 0.372 nan 8.190 nan 0.000 0.453 190 E N -0.679 119.651 120.200 0.218 0.000 2.204 190 E HA -0.240 4.110 4.350 0.000 0.000 0.195 190 E C 2.133 178.871 176.600 0.231 0.000 0.990 190 E CA 1.063 57.578 56.400 0.191 0.000 0.821 190 E CB -0.193 29.604 29.700 0.162 0.000 0.750 190 E HN 0.704 nan 8.360 nan 0.000 0.477 191 H N -0.474 118.744 119.070 0.246 0.000 2.395 191 H HA -0.144 4.412 4.556 0.000 0.000 0.299 191 H C 1.901 177.356 175.328 0.212 0.000 1.070 191 H CA 1.213 57.415 56.048 0.257 0.000 1.356 191 H CB 0.027 30.053 29.762 0.440 0.000 1.401 191 H HN 0.220 nan 8.280 nan 0.000 0.524 192 Y N 1.431 121.807 120.300 0.127 0.000 2.314 192 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 192 Y C 1.904 177.811 175.900 0.012 0.000 1.129 192 Y CA 0.926 59.060 58.100 0.057 0.000 1.201 192 Y CB -0.321 38.226 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 0.060 4.400 4.340 0.000 0.000 0.238 193 L C 1.642 178.449 176.870 -0.105 0.000 1.161 193 L CA 0.773 55.570 54.840 -0.071 0.000 0.937 193 L CB -0.243 41.850 42.059 0.057 0.000 1.122 193 L HN 0.189 nan 8.230 nan 0.000 0.435 194 K N -1.606 118.701 120.400 -0.155 0.000 2.601 194 K HA 0.125 4.445 4.320 0.000 0.000 0.214 194 K C 0.867 177.351 176.600 -0.194 0.000 1.628 194 K CA 0.179 56.384 56.287 -0.138 0.000 1.036 194 K CB 1.055 33.506 32.500 -0.081 0.000 1.352 194 K HN 0.059 nan 8.250 nan 0.000 0.607 195 V N -1.135 118.608 119.914 -0.286 0.000 3.161 195 V HA 0.159 4.279 4.120 0.000 0.000 0.228 195 V C 1.844 177.787 176.094 -0.250 0.000 1.415 195 V CA 0.860 62.996 62.300 -0.274 0.000 1.285 195 V CB 0.545 32.133 31.823 -0.391 0.000 1.100 195 V HN 0.307 nan 8.190 nan 0.000 0.478 196 G N 2.365 110.982 108.800 -0.306 0.000 2.666 196 G HA2 -0.273 3.687 3.960 0.000 0.000 0.215 196 G HA3 -0.273 3.687 3.960 0.000 0.000 0.215 196 G C 1.444 176.101 174.900 -0.406 0.000 1.294 196 G CA 1.348 46.283 45.100 -0.275 0.000 0.811 196 G HN 0.594 nan 8.290 nan 0.000 0.594 197 R N 0.267 120.235 120.500 -0.886 0.000 2.249 197 R HA -0.033 4.307 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 1.631 57.443 56.100 -0.479 0.000 0.997 197 R CB -0.372 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 -0.028 119.642 119.800 -0.217 0.000 2.354 198 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 198 Q C 0.883 176.826 176.000 -0.095 0.000 0.933 198 Q CA 0.905 56.630 55.803 -0.131 0.000 0.901 198 Q CB 0.244 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 -0.898 117.742 118.700 -0.100 0.000 2.322 199 N HA 0.022 4.762 4.740 0.000 0.000 0.186 199 N C 1.110 176.589 175.510 -0.052 0.000 1.037 199 N CA 1.491 54.499 53.050 -0.070 0.000 0.869 199 N CB 0.482 38.926 38.487 -0.071 0.000 1.036 199 N HN 0.238 nan 8.380 nan 0.000 0.439 200 G N -1.059 107.715 108.800 -0.042 0.000 4.167 200 G HA2 -0.033 3.927 3.960 0.000 0.000 0.201 200 G HA3 -0.033 3.927 3.960 0.000 0.000 0.201 200 G C -0.531 174.378 174.900 0.015 0.000 1.186 200 G CA -0.039 45.049 45.100 -0.020 0.000 0.979 200 G HN 0.222 nan 8.290 nan 0.000 0.460 201 V N 3.618 123.553 119.914 0.036 0.000 2.720 201 V HA 0.308 4.428 4.120 0.000 0.000 0.307 201 V C 0.824 177.038 176.094 0.200 0.000 1.071 201 V CA 0.111 62.469 62.300 0.097 0.000 1.199 201 V CB 0.230 32.129 31.823 0.126 0.000 0.900 201 V HN 0.286 nan 8.190 nan 0.000 0.494 202 L N 5.328 126.628 121.223 0.128 0.000 2.543 202 L HA 0.385 4.725 4.340 0.000 0.000 0.231 202 L C 1.440 178.342 176.870 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 -0.366 0.000 1.047 203 E CA 0.374 56.604 56.400 -0.283 0.000 0.867 203 E CB 0.323 29.935 29.700 -0.148 0.000 0.858 203 E HN 0.551 nan 8.360 nan 0.000 0.513 204 S N 1.806 117.394 115.700 -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 -0.147 63.028 63.200 -0.041 0.000 0.882 204 S HN 0.382 nan 8.310 nan 0.000 0.469 205 D N 1.848 122.198 120.400 -0.083 0.000 3.032 205 D HA 0.099 4.739 4.640 0.000 0.000 0.241 205 D C -0.444 175.807 176.300 -0.081 0.000 1.196 205 D CA 0.004 53.952 54.000 -0.086 0.000 0.927 205 D CB -0.503 40.257 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 0.178 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 -0.547 60.704 61.300 -0.081 0.000 1.309 206 I CB 1.131 39.039 38.000 -0.153 0.000 1.415 206 I HN 0.064 nan 8.210 nan 0.000 0.492 207 G N 4.798 113.595 108.800 -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 -0.134 174.759 174.900 -0.012 0.000 1.248 207 G CA -0.226 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 0.632 120.515 119.914 -0.052 0.000 3.493 208 V HA -0.115 4.005 4.120 0.000 0.000 0.498 208 V C -0.184 175.856 176.094 -0.090 0.000 0.682 208 V CA 0.843 63.080 62.300 -0.106 0.000 2.046 208 V CB -0.690 31.084 31.823 -0.081 0.000 2.479 208 V HN 1.129 nan 8.190 nan 0.000 0.507 209 K N 4.993 125.277 120.400 -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 33.706 32.500 0.005 0.000 1.288 209 K HN 0.374 nan 8.250 nan 0.000 0.452 210 F N 2.458 122.403 119.950 -0.008 0.000 2.420 210 F HA 0.337 4.864 4.527 0.000 0.000 0.352 210 F C 1.228 177.004 175.800 -0.040 0.000 1.108 210 F CA -0.032 57.944 58.000 -0.040 0.000 1.162 210 F CB 0.754 39.698 39.000 -0.094 0.000 1.118 210 F HN 0.351 nan 8.300 nan 0.000 0.510 211 D N -0.032 120.443 120.400 0.124 0.000 2.712 211 D HA 0.457 5.097 4.640 0.000 0.000 0.252 211 D C 0.502 176.814 176.300 0.019 0.000 1.123 211 D CA -0.022 54.033 54.000 0.093 0.000 1.109 211 D CB 2.197 43.113 40.800 0.193 0.000 1.313 211 D HN 0.563 nan 8.370 nan 0.000 0.629 212 T N -3.447 111.095 114.554 -0.020 0.000 3.123 212 T HA 0.158 4.508 4.350 0.000 0.000 0.259 212 T C 0.789 175.407 174.700 -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 1.555 121.944 120.500 -0.186 0.000 2.549 213 R HA 0.503 4.843 4.340 0.000 0.000 0.267 213 R C -0.387 175.637 176.300 -0.460 0.000 1.045 213 R CA -0.726 55.195 56.100 -0.299 0.000 1.115 213 R CB 0.448 30.505 30.300 -0.405 0.000 1.121 213 R HN 0.203 nan 8.270 nan 0.000 0.543 214 N N 1.172 119.601 118.700 -0.451 0.000 2.414 214 N HA 0.093 4.833 4.740 0.000 0.000 0.256 214 N C -0.966 174.333 175.510 -0.351 0.000 1.029 214 N CA -0.516 52.343 53.050 -0.318 0.000 0.948 214 N CB 0.452 38.655 38.487 -0.473 0.000 1.102 214 N HN 0.464 nan 8.380 nan 0.000 0.496 215 F N 3.027 122.902 119.950 -0.124 0.000 2.954 215 F HA 0.258 4.785 4.527 0.000 0.000 0.300 215 F C 1.477 177.238 175.800 -0.066 0.000 1.206 215 F CA -0.215 57.694 58.000 -0.151 0.000 1.345 215 F CB 0.095 38.891 39.000 -0.340 0.000 1.206 215 F HN 0.553 nan 8.300 nan 0.000 0.537 216 R N -0.495 120.016 120.500 0.018 0.000 2.471 216 R HA 0.229 4.569 4.340 0.000 0.000 0.367 216 R C 0.828 177.124 176.300 -0.006 0.000 0.799 216 R CA 0.169 56.227 56.100 -0.070 0.000 1.055 216 R CB 0.011 30.047 30.300 -0.439 0.000 1.704 216 R HN 0.402 nan 8.270 nan 0.000 0.531 217 L N -0.938 120.299 121.223 0.023 0.000 2.270 217 L HA 0.211 4.551 4.340 0.000 0.000 0.210 217 L C 1.863 178.793 176.870 0.100 0.000 1.104 217 L CA 1.512 56.380 54.840 0.047 0.000 0.804 217 L CB 0.166 42.227 42.059 0.004 0.000 0.937 217 L HN 0.306 nan 8.230 nan 0.000 0.450 218 G N -0.981 107.894 108.800 0.124 0.000 3.088 218 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 218 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 218 G C 0.313 175.285 174.900 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 2.314 122.275 119.950 0.019 0.000 2.543 219 F HA 0.266 4.793 4.527 0.000 0.000 0.375 219 F C 0.057 175.862 175.800 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 0.022 0.000 1.099 219 F HN -0.065 nan 8.300 nan 0.000 0.561 220 D N 8.401 128.399 120.400 -0.670 0.000 2.168 220 D HA 0.206 4.846 4.640 0.000 0.000 0.246 220 D C -1.805 173.969 176.300 -0.877 0.000 1.050 220 D CA -1.784 51.891 54.000 -0.543 0.000 0.857 220 D CB 2.289 42.892 40.800 -0.327 0.000 1.169 220 D HN 0.335 nan 8.370 nan 0.000 0.453 221 P HA -0.043 nan 4.420 nan 0.000 0.239 221 P C 1.092 178.281 177.300 -0.185 0.000 1.184 221 P CA 0.320 63.273 63.100 -0.244 0.000 0.760 221 P CB 0.753 32.438 31.700 -0.026 0.000 0.884 222 V N -0.221 119.559 119.914 -0.224 0.000 2.635 222 V HA -0.056 4.064 4.120 0.000 0.000 0.233 222 V C 2.549 178.545 176.094 -0.164 0.000 1.097 222 V CA 1.901 64.114 62.300 -0.145 0.000 1.134 222 V CB -1.516 30.241 31.823 -0.110 0.000 0.841 222 V HN 0.039 nan 8.190 nan 0.000 0.496 223 T N 0.051 114.481 114.554 -0.205 0.000 2.821 223 T HA 0.071 4.421 4.350 0.000 0.000 0.267 223 T C 1.495 176.074 174.700 -0.203 0.000 1.046 223 T CA 1.754 63.744 62.100 -0.184 0.000 1.139 223 T CB -0.366 68.389 68.868 -0.189 0.000 0.871 223 T HN 0.911 nan 8.240 nan 0.000 0.454 224 G N 0.632 109.232 108.800 -0.334 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 -0.040 174.841 174.900 -0.032 0.000 0.982 224 G CA -0.077 44.880 45.100 -0.240 0.000 0.650 224 G HN 0.501 nan 8.290 nan 0.000 0.527 225 L N 0.130 121.283 121.223 -0.116 0.000 2.323 225 L HA 0.635 4.975 4.340 0.000 0.000 0.265 225 L C 0.735 177.613 176.870 0.012 0.000 1.012 225 L CA -1.532 53.320 54.840 0.021 0.000 0.820 225 L CB 2.226 44.263 42.059 -0.036 0.000 1.334 225 L HN -0.124 nan 8.230 nan 0.000 0.427 226 V N 3.407 123.372 119.914 0.086 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 0.004 62.333 62.300 0.049 0.000 1.097 226 V CB 0.385 32.212 31.823 0.007 0.000 1.101 226 V HN 0.721 nan 8.190 nan 0.000 0.479 227 M N 5.473 125.030 119.600 -0.072 0.000 2.144 227 M HA -0.096 4.384 4.480 0.000 0.000 0.260 227 M C 0.067 176.317 176.300 -0.085 0.000 1.067 227 M CA 1.857 57.087 55.300 -0.116 0.000 1.095 227 M CB -2.206 30.317 32.600 -0.128 0.000 1.365 227 M HN 0.408 nan 8.290 nan 0.000 0.406 228 P HA -0.006 nan 4.420 nan 0.000 0.226 228 P C 0.927 178.209 177.300 -0.031 0.000 1.146 228 P CA 1.821 64.908 63.100 -0.022 0.000 0.773 228 P CB -0.106 31.594 31.700 0.000 0.000 0.772 229 G N -2.199 106.564 108.800 -0.063 0.000 2.212 229 G HA2 -0.228 3.732 3.960 0.000 0.000 0.266 229 G HA3 -0.228 3.732 3.960 0.000 0.000 0.266 229 G C 0.143 174.995 174.900 -0.081 0.000 0.978 229 G CA 0.152 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 0.473 4.593 4.120 0.000 0.000 0.306 230 V C -0.107 175.945 176.094 -0.070 0.000 1.112 230 V CA -1.543 60.707 62.300 -0.083 0.000 0.917 230 V CB 1.594 33.425 31.823 0.013 0.000 1.018 230 V HN 0.287 nan 8.190 nan 0.000 0.426 231 Y N 1.439 121.773 120.300 0.057 0.000 2.712 231 Y HA 0.070 4.620 4.550 0.000 0.000 0.333 231 Y C 1.476 177.356 175.900 -0.033 0.000 1.225 231 Y CA 0.676 58.780 58.100 0.008 0.000 1.499 231 Y CB 0.555 39.003 38.460 -0.019 0.000 1.288 231 Y HN 0.629 nan 8.280 nan 0.000 0.575 232 T N 3.838 118.461 114.554 0.115 0.000 2.831 232 T HA -0.121 4.229 4.350 0.000 0.000 0.291 232 T C 0.312 175.034 174.700 0.037 0.000 0.981 232 T CA -0.366 61.775 62.100 0.067 0.000 1.174 232 T CB -0.355 68.555 68.868 0.069 0.000 0.929 232 T HN 0.529 nan 8.240 nan 0.000 0.532 233 N N 5.360 124.091 118.700 0.052 0.000 2.807 233 N HA 0.144 4.884 4.740 0.000 0.000 0.259 233 N C -0.645 174.892 175.510 0.045 0.000 1.149 233 N CA -0.036 53.036 53.050 0.037 0.000 1.042 233 N CB -0.191 38.327 38.487 0.051 0.000 1.367 233 N HN 0.794 nan 8.380 nan 0.000 0.516 234 E N 1.303 121.536 120.200 0.056 0.000 2.539 234 E HA 0.303 4.653 4.350 0.000 0.000 0.332 234 E C -1.346 175.341 176.600 0.145 0.000 0.910 234 E CA -0.585 55.863 56.400 0.079 0.000 0.785 234 E CB 0.627 30.405 29.700 0.130 0.000 1.406 234 E HN 0.476 nan 8.360 nan 0.000 0.391 235 A N 3.265 126.102 122.820 0.028 0.000 2.483 235 A HA 0.391 4.711 4.320 0.000 0.000 0.238 235 A C -0.389 177.216 177.584 0.035 0.000 1.070 235 A CA 0.333 52.391 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 -0.978 118.879 119.950 -0.156 0.000 2.421 236 F HA 0.279 4.806 4.527 0.000 0.000 0.270 236 F C 0.626 176.385 175.800 -0.069 0.000 0.894 236 F CA 1.262 59.196 58.000 -0.110 0.000 1.128 236 F CB 0.183 39.102 39.000 -0.135 0.000 1.011 236 F HN 0.745 nan 8.300 nan 0.000 0.788 237 H N -0.722 118.262 119.070 -0.143 0.000 3.151 237 H HA 0.341 4.897 4.556 0.000 0.000 0.333 237 H C -3.034 172.193 175.328 -0.169 0.000 1.093 237 H CA -1.777 54.191 56.048 -0.135 0.000 1.342 237 H CB 1.863 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 -0.669 176.455 177.300 -0.293 0.000 1.193 238 P CA 0.496 63.350 63.100 -0.410 0.000 0.770 238 P CB 0.766 32.195 31.700 -0.452 0.000 0.836 239 D N 1.460 121.799 120.400 -0.101 0.000 3.455 239 D HA 0.357 4.997 4.640 0.000 0.000 0.320 239 D C -0.883 175.388 176.300 -0.048 0.000 1.401 239 D CA -0.462 53.504 54.000 -0.056 0.000 0.982 239 D CB 1.205 42.206 40.800 0.334 0.000 1.397 239 D HN 0.307 nan 8.370 nan 0.000 0.607 240 I N -1.034 119.522 120.570 -0.022 0.000 2.563 240 I HA 0.441 4.611 4.170 0.000 0.000 0.281 240 I C -0.837 175.259 176.117 -0.034 0.000 1.110 240 I CA -0.971 60.245 61.300 -0.139 0.000 1.073 240 I CB 1.371 39.265 38.000 -0.176 0.000 1.215 240 I HN 0.240 nan 8.210 nan 0.000 0.460 241 I N 6.213 126.732 120.570 -0.085 0.000 2.474 241 I HA 0.434 4.604 4.170 0.000 0.000 0.287 241 I C -0.259 175.855 176.117 -0.005 0.000 1.048 241 I CA -0.295 60.991 61.300 -0.024 0.000 1.383 241 I CB 1.278 39.224 38.000 -0.090 0.000 1.412 241 I HN 0.480 nan 8.210 nan 0.000 0.531 242 L N 6.411 127.683 121.223 0.082 0.000 2.393 242 L HA 0.580 4.920 4.340 0.000 0.000 0.260 242 L C -0.593 176.302 176.870 0.043 0.000 1.002 242 L CA -0.668 54.208 54.840 0.060 0.000 0.818 242 L CB 2.302 44.428 42.059 0.111 0.000 1.369 242 L HN 0.455 nan 8.230 nan 0.000 0.412 243 L N 1.410 122.530 121.223 -0.173 0.000 2.331 243 L HA 0.550 4.890 4.340 0.000 0.000 0.268 243 L C -2.245 174.099 176.870 -0.877 0.000 1.015 243 L CA -1.991 52.592 54.840 -0.428 0.000 0.807 243 L CB 1.862 43.675 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 0.821 63.054 63.100 -1.445 0.000 0.762 244 P CB 0.207 31.526 31.700 -0.635 0.000 0.764 245 G N 2.750 110.995 108.800 -0.925 0.000 2.324 245 G HA2 -0.132 3.828 3.960 0.000 0.000 0.292 245 G HA3 -0.132 3.828 3.960 0.000 0.000 0.292 245 G C -0.043 174.286 174.900 -0.952 0.000 1.079 245 G CA -0.218 44.380 45.100 -0.838 0.000 1.026 245 G HN 0.889 nan 8.290 nan 0.000 0.506 246 C N -1.482 117.488 119.300 -0.549 0.000 3.199 246 C HA 0.980 5.440 4.460 0.000 0.000 0.392 246 C C 0.658 175.506 174.990 -0.238 0.000 1.050 246 C CA 0.011 58.764 59.018 -0.442 0.000 1.222 246 C CB 1.658 29.179 27.740 -0.364 0.000 1.595 246 C HN 1.901 nan 8.230 nan 0.000 0.560 247 G N 0.801 109.432 108.800 -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 -1.034 173.854 174.900 -0.020 0.000 1.291 247 G CA -0.098 44.967 45.100 -0.058 0.000 0.834 247 G HN 2.202 nan 8.290 nan 0.000 0.564 248 V N -1.486 118.519 119.914 0.152 0.000 2.623 248 V HA 0.673 4.793 4.120 0.000 0.000 0.304 248 V C -1.431 174.715 176.094 0.087 0.000 1.054 248 V CA -0.918 61.438 62.300 0.094 0.000 0.882 248 V CB 1.456 33.245 31.823 -0.055 0.000 1.002 248 V HN 0.732 nan 8.190 nan 0.000 0.424 249 D N 2.817 123.248 120.400 0.052 0.000 2.210 249 D HA 0.611 5.251 4.640 0.000 0.000 0.249 249 D C -0.379 175.716 176.300 -0.343 0.000 1.078 249 D CA -0.243 53.728 54.000 -0.048 0.000 0.875 249 D CB 1.274 42.030 40.800 -0.073 0.000 1.175 249 D HN 0.573 nan 8.370 nan 0.000 0.440 250 F N 1.672 121.679 119.950 0.094 0.000 2.802 250 F HA 0.144 4.671 4.527 0.000 0.000 0.346 250 F C 1.626 177.442 175.800 0.026 0.000 1.229 250 F CA -0.369 57.635 58.000 0.006 0.000 1.142 250 F CB 0.937 39.767 39.000 -0.284 0.000 1.146 250 F HN 0.356 nan 8.300 nan 0.000 0.510 251 T N -1.403 113.201 114.554 0.083 0.000 2.904 251 T HA -0.084 4.266 4.350 0.000 0.000 0.267 251 T C 0.907 175.405 174.700 -0.337 0.000 1.059 251 T CA 1.292 63.302 62.100 -0.150 0.000 1.137 251 T CB -0.170 68.465 68.868 -0.389 0.000 0.879 251 T HN 0.251 nan 8.240 nan 0.000 0.467 252 H N 0.274 119.380 119.070 0.060 0.000 2.528 252 H HA 0.598 5.154 4.556 0.000 0.000 0.256 252 H C -0.420 174.946 175.328 0.063 0.000 1.204 252 H CA -0.197 55.835 56.048 -0.027 0.000 0.955 252 H CB 0.359 30.034 29.762 -0.144 0.000 1.817 252 H HN 0.107 nan 8.280 nan 0.000 0.579 253 S N 0.473 116.316 115.700 0.239 0.000 2.566 253 S HA 0.329 4.799 4.470 0.000 0.000 0.273 253 S C 0.489 175.208 174.600 0.198 0.000 1.157 253 S CA -0.703 57.676 58.200 0.298 0.000 0.938 253 S CB 1.280 64.775 63.200 0.492 0.000 1.087 253 S HN 0.442 nan 8.310 nan 0.000 0.474 254 R N 3.339 123.920 120.500 0.135 0.000 2.334 254 R HA 0.303 4.643 4.340 0.000 0.000 0.216 254 R C 1.019 177.265 176.300 -0.089 0.000 0.905 254 R CA 0.109 56.224 56.100 0.025 0.000 1.064 254 R CB -0.074 30.253 30.300 0.044 0.000 1.046 254 R HN 0.574 nan 8.270 nan 0.000 0.508 255 L N -0.056 121.112 121.223 -0.091 0.000 2.552 255 L HA -0.019 4.321 4.340 0.000 0.000 0.227 255 L C 2.136 178.688 176.870 -0.530 0.000 1.146 255 L CA 0.552 55.256 54.840 -0.227 0.000 0.858 255 L CB -0.141 41.834 42.059 -0.139 0.000 0.969 255 L HN 0.145 nan 8.230 nan 0.000 0.451 256 S N 1.201 116.430 115.700 -0.786 0.000 2.371 256 S HA -0.132 4.338 4.470 0.000 0.000 0.224 256 S C 1.763 175.998 174.600 -0.608 0.000 1.029 256 S CA 1.618 59.105 58.200 -1.189 0.000 0.978 256 S CB -0.128 62.217 63.200 -1.426 0.000 0.833 256 S HN 0.730 nan 8.310 nan 0.000 0.466 257 N N 1.687 120.173 118.700 -0.357 0.000 2.166 257 N HA -0.084 4.656 4.740 0.000 0.000 0.186 257 N C 1.646 177.036 175.510 -0.199 0.000 1.019 257 N CA 1.214 54.144 53.050 -0.200 0.000 0.856 257 N CB -0.793 37.627 38.487 -0.113 0.000 0.993 257 N HN 0.367 nan 8.380 nan 0.000 0.426 258 L N 0.276 121.357 121.223 -0.237 0.000 2.046 258 L HA 0.065 4.405 4.340 0.000 0.000 0.208 258 L C 1.871 178.589 176.870 -0.254 0.000 1.077 258 L CA 1.460 56.169 54.840 -0.219 0.000 0.747 258 L CB -0.510 41.411 42.059 -0.231 0.000 0.896 258 L HN 0.295 nan 8.230 nan 0.000 0.432 259 L N -0.279 120.744 121.223 -0.332 0.000 2.291 259 L HA 0.120 4.460 4.340 0.000 0.000 0.214 259 L C 1.393 178.056 176.870 -0.345 0.000 1.120 259 L CA 0.637 55.253 54.840 -0.373 0.000 0.799 259 L CB -0.853 40.960 42.059 -0.411 0.000 0.925 259 L HN 0.576 nan 8.230 nan 0.000 0.446 260 G N 1.162 109.843 108.800 -0.198 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 44.732 45.100 0.027 0.000 0.826 260 G HN 0.286 nan 8.290 nan 0.000 0.493 261 I N 0.565 121.026 120.570 -0.181 0.000 2.563 261 I HA 0.405 4.575 4.170 0.000 0.000 0.276 261 I C 0.525 176.696 176.117 0.090 0.000 1.074 261 I CA -0.660 60.539 61.300 -0.168 0.000 1.124 261 I CB 0.933 38.584 38.000 -0.582 0.000 1.225 261 I HN 0.057 nan 8.210 nan 0.000 0.482 262 R N 3.970 124.567 120.500 0.161 0.000 2.720 262 R HA 0.597 4.937 4.340 0.000 0.000 0.272 262 R C -0.466 175.906 176.300 0.120 0.000 0.991 262 R CA -1.042 55.181 56.100 0.204 0.000 1.010 262 R CB 2.275 32.627 30.300 0.086 0.000 1.141 262 R HN 0.357 nan 8.270 nan 0.000 0.494 263 K N 1.350 121.737 120.400 -0.021 0.000 2.118 263 K HA 0.232 4.552 4.320 0.000 0.000 0.267 263 K C 0.918 177.510 176.600 -0.013 0.000 0.991 263 K CA -0.405 55.824 56.287 -0.098 0.000 0.916 263 K CB 1.357 33.717 32.500 -0.234 0.000 1.041 263 K HN 0.369 nan 8.250 nan 0.000 0.455 264 R N 1.141 121.666 120.500 0.042 0.000 2.237 264 R HA -0.118 4.222 4.340 0.000 0.000 0.219 264 R C 0.171 176.487 176.300 0.027 0.000 1.080 264 R CA 1.210 57.337 56.100 0.044 0.000 0.995 264 R CB 0.168 30.512 30.300 0.073 0.000 0.875 264 R HN 0.537 nan 8.270 nan 0.000 0.462 265 Q N -0.536 119.277 119.800 0.022 0.000 3.064 265 Q HA 0.184 4.524 4.340 0.000 0.000 0.258 265 Q C -2.244 173.722 176.000 -0.056 0.000 0.972 265 Q CA -1.514 54.301 55.803 0.020 0.000 0.761 265 Q CB 1.847 30.633 28.738 0.080 0.000 1.281 265 Q HN -0.013 nan 8.270 nan 0.000 0.455 266 P HA -0.100 nan 4.420 nan 0.000 0.228 266 P C 0.246 177.414 177.300 -0.219 0.000 1.151 266 P CA 0.966 63.920 63.100 -0.243 0.000 0.770 266 P CB 0.129 31.625 31.700 -0.340 0.000 0.786 267 F N -0.764 119.202 119.950 0.028 0.000 2.699 267 F HA -0.005 4.522 4.527 0.000 0.000 0.298 267 F C 1.266 177.075 175.800 0.015 0.000 1.154 267 F CA 0.353 58.369 58.000 0.026 0.000 1.457 267 F CB -0.389 38.625 39.000 0.024 0.000 1.106 267 F HN -0.106 nan 8.300 nan 0.000 0.585 268 Q N 1.970 121.849 119.800 0.133 0.000 2.331 268 Q HA 0.144 4.484 4.340 0.000 0.000 0.257 268 Q C -0.196 175.825 176.000 0.035 0.000 0.957 268 Q CA -0.445 55.399 55.803 0.069 0.000 0.923 268 Q CB 0.920 29.675 28.738 0.029 0.000 1.212 268 Q HN 0.414 nan 8.270 nan 0.000 0.443 269 E N 1.182 121.404 120.200 0.037 0.000 2.366 269 E HA 0.387 4.737 4.350 0.000 0.000 0.266 269 E C 0.058 176.657 176.600 -0.002 0.000 1.015 269 E CA -0.469 55.943 56.400 0.021 0.000 0.906 269 E CB 0.444 30.155 29.700 0.017 0.000 0.979 269 E HN 0.751 nan 8.360 nan 0.000 0.443 270 G N 3.355 112.164 108.800 0.015 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 -0.889 174.087 174.900 0.127 0.000 1.143 270 G CA -0.881 44.234 45.100 0.025 0.000 1.277 270 G HN 0.585 nan 8.290 nan 0.000 0.599 271 F N 3.359 123.367 119.950 0.096 0.000 2.894 271 F HA 0.400 4.927 4.527 0.000 0.000 0.310 271 F C 1.295 177.269 175.800 0.289 0.000 1.204 271 F CA -0.785 57.359 58.000 0.240 0.000 1.290 271 F CB 0.069 39.224 39.000 0.259 0.000 1.317 271 F HN 0.241 nan 8.300 nan 0.000 0.545 272 R N 2.252 123.014 120.500 0.436 0.000 2.340 272 R HA 0.403 4.743 4.340 0.000 0.000 0.300 272 R C -0.546 176.079 176.300 0.542 0.000 1.069 272 R CA -0.194 56.132 56.100 0.377 0.000 0.984 272 R CB 1.509 31.913 30.300 0.174 0.000 1.003 272 R HN 0.485 nan 8.270 nan 0.000 0.459 273 I N 2.959 123.857 120.570 0.548 0.000 2.649 273 I HA 0.161 4.331 4.170 0.000 0.000 0.275 273 I C -0.623 175.734 176.117 0.399 0.000 1.153 273 I CA -0.166 61.479 61.300 0.574 0.000 1.069 273 I CB 1.193 39.574 38.000 0.635 0.000 1.227 273 I HN 0.578 nan 8.210 nan 0.000 0.505 274 T N 4.098 118.856 114.554 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 62.251 62.100 0.253 0.000 0.944 274 T CB 0.700 69.700 68.868 0.220 0.000 1.147 274 T HN 0.567 nan 8.240 nan 0.000 0.534 275 Y N 0.156 120.474 120.300 0.029 0.000 2.314 275 Y HA -0.029 4.521 4.550 0.000 0.000 0.293 275 Y C 1.978 177.890 175.900 0.021 0.000 1.129 275 Y CA 1.402 59.502 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 0.028 120.475 120.400 0.078 0.000 2.264 276 D HA -0.154 4.486 4.640 0.000 0.000 0.208 276 D C 1.350 177.635 176.300 -0.023 0.000 0.966 276 D CA 1.452 55.442 54.000 -0.017 0.000 0.864 276 D CB -0.053 40.786 40.800 0.066 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 0.063 0.000 2.348 277 D HA 0.029 4.669 4.640 0.000 0.000 0.211 277 D C 0.865 177.224 176.300 0.098 0.000 0.998 277 D CA 0.200 54.282 54.000 0.136 0.000 0.873 277 D CB 0.367 41.353 40.800 0.310 0.000 0.925 277 D HN 0.296 nan 8.370 nan 0.000 0.524 278 L N 1.575 122.798 121.223 -0.002 0.000 2.888 278 L HA 0.159 4.500 4.340 0.000 0.000 0.237 278 L C 0.747 177.529 176.870 -0.146 0.000 1.288 278 L CA -0.199 54.612 54.840 -0.048 0.000 1.110 278 L CB -0.205 41.842 42.059 -0.020 0.000 1.441 278 L HN -0.141 nan 8.230 nan 0.000 0.474 279 E N 1.009 121.132 120.200 -0.130 0.000 2.384 279 E HA 0.205 4.555 4.350 0.000 0.000 0.266 279 E C 0.904 177.422 176.600 -0.136 0.000 1.012 279 E CA 0.630 56.941 56.400 -0.147 0.000 0.901 279 E CB 0.549 30.188 29.700 -0.100 0.000 0.967 279 E HN 0.408 nan 8.360 nan 0.000 0.435 280 G N 2.831 111.534 108.800 -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 0.253 175.028 174.900 -0.209 0.000 1.085 280 G CA -0.009 44.986 45.100 -0.173 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 -0.051 174.682 174.900 -0.278 0.000 0.756 281 G CA -0.330 44.624 45.100 -0.242 0.000 0.682 281 G HN 0.377 nan 8.290 nan 0.000 0.405 282 N N 1.222 119.665 118.700 -0.429 0.000 2.483 282 N HA 0.108 4.848 4.740 0.000 0.000 0.264 282 N C 0.327 175.640 175.510 -0.328 0.000 1.197 282 N CA 0.163 52.977 53.050 -0.393 0.000 0.927 282 N CB 1.648 39.777 38.487 -0.596 0.000 1.065 282 N HN 0.203 nan 8.380 nan 0.000 0.461 283 I N 3.497 124.000 120.570 -0.112 0.000 2.505 283 I HA 0.053 4.223 4.170 0.000 0.000 0.287 283 I C -1.888 174.342 176.117 0.188 0.000 1.104 283 I CA -1.488 59.783 61.300 -0.047 0.000 1.387 283 I CB 0.249 38.129 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 -0.303 177.251 177.300 0.423 0.000 1.209 284 P CA -0.048 63.332 63.100 0.466 0.000 0.763 284 P CB 0.658 32.611 31.700 0.422 0.000 0.816 285 A N 4.494 127.522 122.820 0.346 0.000 2.406 285 A HA 0.233 4.553 4.320 0.000 0.000 0.243 285 A C 0.300 177.989 177.584 0.174 0.000 1.082 285 A CA -0.233 51.981 52.037 0.295 0.000 0.786 285 A CB -0.270 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 -0.003 121.289 121.223 0.115 0.000 2.475 286 L HA 0.301 4.641 4.340 0.000 0.000 0.253 286 L C 0.103 176.970 176.870 -0.005 0.000 1.198 286 L CA -0.564 54.257 54.840 -0.032 0.000 0.814 286 L CB 0.364 42.389 42.059 -0.056 0.000 1.134 286 L HN 0.688 nan 8.230 nan 0.000 0.478 287 L N 0.700 121.894 121.223 -0.049 0.000 2.309 287 L HA 0.292 4.632 4.340 0.000 0.000 0.282 287 L C -0.247 176.599 176.870 -0.040 0.000 1.036 287 L CA -0.185 54.619 54.840 -0.060 0.000 0.806 287 L CB 1.193 43.183 42.059 -0.115 0.000 1.220 287 L HN 0.370 nan 8.230 nan 0.000 0.429 288 D N 3.429 123.813 120.400 -0.026 0.000 2.357 288 D HA -0.026 4.614 4.640 0.000 0.000 0.265 288 D C 0.873 177.195 176.300 0.036 0.000 1.334 288 D CA 0.355 54.355 54.000 -0.001 0.000 0.984 288 D CB 0.900 41.702 40.800 0.004 0.000 1.077 288 D HN 0.475 nan 8.370 nan 0.000 0.514 289 V N 3.993 123.929 119.914 0.037 0.000 2.407 289 V HA -0.129 3.991 4.120 0.000 0.000 0.245 289 V C 1.411 177.562 176.094 0.095 0.000 1.041 289 V CA 1.412 63.760 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 0.469 nan 8.190 nan 0.000 0.455 290 D N -0.059 120.373 120.400 0.054 0.000 2.378 290 D HA -0.003 4.637 4.640 0.000 0.000 0.222 290 D C 1.717 178.040 176.300 0.038 0.000 0.980 290 D CA 1.235 55.259 54.000 0.040 0.000 0.907 290 D CB 0.423 41.237 40.800 0.023 0.000 0.899 290 D HN 0.592 nan 8.370 nan 0.000 0.527 291 A N -0.604 122.251 122.820 0.058 0.000 2.108 291 A HA -0.034 4.286 4.320 0.000 0.000 0.206 291 A C 1.837 179.471 177.584 0.084 0.000 1.212 291 A CA -0.112 51.956 52.037 0.053 0.000 0.843 291 A CB -0.262 18.764 19.000 0.044 0.000 0.902 291 A HN 0.176 nan 8.150 nan 0.000 0.477 292 Y N 1.061 121.353 120.300 -0.013 0.000 2.163 292 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 292 Y C 2.304 178.198 175.900 -0.010 0.000 1.136 292 Y CA 2.335 60.427 58.100 -0.013 0.000 1.147 292 Y CB -0.266 38.185 38.460 -0.015 0.000 0.987 292 Y HN 0.382 nan 8.280 nan 0.000 0.509 293 Q N -0.536 119.189 119.800 -0.124 0.000 2.245 293 Q HA 0.004 4.344 4.340 0.000 0.000 0.201 293 Q C 2.396 178.317 176.000 -0.131 0.000 0.955 293 Q CA 0.770 56.451 55.803 -0.203 0.000 0.870 293 Q CB -0.128 28.572 28.738 -0.064 0.000 0.945 293 Q HN 0.571 nan 8.270 nan 0.000 0.461 294 A N 0.559 123.338 122.820 -0.068 0.000 1.873 294 A HA -0.163 4.157 4.320 0.000 0.000 0.215 294 A C 2.219 179.768 177.584 -0.059 0.000 1.186 294 A CA 1.622 53.632 52.037 -0.047 0.000 0.616 294 A CB -0.675 18.314 19.000 -0.018 0.000 0.823 294 A HN 0.260 nan 8.150 nan 0.000 0.442 295 S N -0.962 114.699 115.700 -0.064 0.000 2.356 295 S HA -0.058 4.412 4.470 0.000 0.000 0.223 295 S C 1.092 175.640 174.600 -0.086 0.000 1.032 295 S CA 0.942 59.107 58.200 -0.059 0.000 1.005 295 S CB -0.652 62.523 63.200 -0.040 0.000 0.867 295 S HN 0.413 nan 8.310 nan 0.000 0.449 376 K N 0.710 121.133 120.400 0.038 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 54.538 56.287 0.075 0.000 0.826 376 K CB 2.034 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 1.130 178.464 177.300 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 -1.938 118.017 119.914 0.068 0.000 0.811 378 V HA -0.446 3.674 4.120 0.000 0.000 0.097 378 V C 1.868 177.928 176.094 -0.056 0.000 1.319 378 V CA 2.621 64.895 62.300 -0.044 0.000 3.129 378 V CB -2.205 29.587 31.823 -0.052 0.000 0.563 378 V HN 0.102 nan 8.190 nan 0.000 0.469 379 I N 0.601 121.148 120.570 -0.038 0.000 2.236 379 I HA -0.201 3.969 4.170 0.000 0.000 0.249 379 I C 1.697 177.792 176.117 -0.035 0.000 1.102 379 I CA 1.928 63.203 61.300 -0.043 0.000 1.365 379 I CB -0.597 37.384 38.000 -0.031 0.000 1.051 379 I HN 0.503 nan 8.210 nan 0.000 0.420 380 K N 3.384 123.772 120.400 -0.020 0.000 2.395 380 K HA 0.091 4.411 4.320 0.000 0.000 0.283 380 K C -2.102 174.485 176.600 -0.020 0.000 1.068 380 K CA -1.141 55.137 56.287 -0.016 0.000 1.039 380 K CB -0.028 32.469 32.500 -0.005 0.000 0.924 380 K HN 0.125 nan 8.250 nan 0.000 0.468 381 P HA 0.070 nan 4.420 nan 0.000 0.278 381 P C -0.769 176.516 177.300 -0.025 0.000 1.266 381 P CA -0.765 62.330 63.100 -0.008 0.000 0.807 381 P CB 0.719 32.429 31.700 0.016 0.000 1.094 382 L N 1.285 122.489 121.223 -0.033 0.000 2.315 382 L HA 0.182 4.522 4.340 0.000 0.000 0.283 382 L C 1.092 177.821 176.870 -0.236 0.000 1.089 382 L CA 0.848 55.617 54.840 -0.119 0.000 0.833 382 L CB -0.293 41.697 42.059 -0.115 0.000 1.170 382 L HN 0.359 nan 8.230 nan 0.000 0.442 383 T N 2.803 117.229 114.554 -0.215 0.000 2.815 383 T HA 0.138 4.488 4.350 0.000 0.000 0.244 383 T C 0.464 174.949 174.700 -0.359 0.000 1.040 383 T CA 0.458 62.427 62.100 -0.219 0.000 1.176 383 T CB 0.055 68.863 68.868 -0.100 0.000 0.880 383 T HN 0.605 nan 8.240 nan 0.000 0.414 384 E N 1.053 121.106 120.200 -0.246 0.000 2.504 384 E HA 0.430 4.780 4.350 0.000 0.000 0.253 384 E C -0.420 176.053 176.600 -0.211 0.000 1.151 384 E CA -0.696 55.582 56.400 -0.203 0.000 0.972 384 E CB 0.822 30.465 29.700 -0.095 0.000 1.247 384 E HN 0.477 nan 8.360 nan 0.000 0.519 385 D N -1.171 119.167 120.400 -0.105 0.000 3.650 385 D HA 0.073 4.713 4.640 0.000 0.000 0.341 385 D C -0.797 175.503 176.300 0.000 0.000 1.479 385 D CA -0.530 53.443 54.000 -0.045 0.000 0.963 385 D CB 0.109 40.908 40.800 -0.002 0.000 1.449 385 D HN 0.209 nan 8.370 nan 0.000 0.601 386 S N -0.238 115.480 115.700 0.031 0.000 2.549 386 S HA 0.215 4.685 4.470 0.000 0.000 0.279 386 S C 0.434 175.060 174.600 0.043 0.000 1.321 386 S CA 0.142 58.364 58.200 0.036 0.000 1.054 386 S CB 0.452 63.680 63.200 0.047 0.000 0.899 386 S HN 0.530 nan 8.310 nan 0.000 0.497 387 K N 0.902 121.322 120.400 0.035 0.000 3.610 387 K HA -0.190 4.130 4.320 0.000 0.000 0.283 387 K C -0.648 175.970 176.600 0.029 0.000 1.210 387 K CA 1.089 57.398 56.287 0.038 0.000 1.026 387 K CB -1.118 31.415 32.500 0.056 0.000 1.295 387 K HN 0.796 nan 8.250 nan 0.000 0.468 388 K N 0.023 120.435 120.400 0.020 0.000 6.568 388 K HA -0.182 4.138 4.320 0.000 0.000 0.743 388 K C -1.042 175.566 176.600 0.013 0.000 1.943 388 K CA 0.997 57.288 56.287 0.006 0.000 1.677 388 K CB -0.528 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 -0.552 175.791 176.300 0.071 0.000 1.303 389 R CA -0.669 55.456 56.100 0.041 0.000 0.989 389 R CB 1.605 31.936 30.300 0.052 0.000 1.208 389 R HN 0.576 nan 8.270 nan 0.000 0.461 390 S N 1.898 117.628 115.700 0.051 0.000 2.537 390 S HA 0.028 4.498 4.470 0.000 0.000 0.286 390 S C 0.725 175.467 174.600 0.236 0.000 1.299 390 S CA -0.424 57.816 58.200 0.065 0.000 1.067 390 S CB 0.369 63.590 63.200 0.036 0.000 0.864 390 S HN 0.443 nan 8.310 nan 0.000 0.494 391 Y N 1.478 121.827 120.300 0.081 0.000 2.632 391 Y HA 0.074 4.624 4.550 0.000 0.000 0.301 391 Y C 1.130 177.121 175.900 0.151 0.000 1.172 391 Y CA -0.347 57.843 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 0.310 119.138 118.700 0.214 0.000 2.699 392 N HA -0.190 4.550 4.740 0.000 0.000 0.257 392 N C -0.909 174.667 175.510 0.108 0.000 1.077 392 N CA 0.349 53.456 53.050 0.095 0.000 0.702 392 N CB -1.382 37.093 38.487 -0.020 0.000 0.886 392 N HN 0.274 nan 8.380 nan 0.000 0.549 393 L N 1.500 122.795 121.223 0.120 0.000 2.426 393 L HA 0.204 4.544 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 -0.458 54.452 54.840 0.118 0.000 0.836 393 L CB 0.431 42.550 42.059 0.099 0.000 1.112 393 L HN 0.341 nan 8.230 nan 0.000 0.465 394 I N -0.619 120.010 120.570 0.098 0.000 2.335 394 I HA -0.131 4.039 4.170 0.000 0.000 0.251 394 I C 0.704 176.859 176.117 0.062 0.000 1.129 394 I CA 0.766 62.115 61.300 0.083 0.000 1.402 394 I CB -0.261 37.804 38.000 0.108 0.000 1.069 394 I HN 0.695 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 -0.010 174.610 174.600 0.032 0.000 1.162 395 S CA -0.821 57.404 58.200 0.040 0.000 0.817 395 S CB 1.041 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 0.662 119.375 118.700 0.021 0.000 2.467 396 N HA 0.073 4.813 4.740 0.000 0.000 0.184 396 N C -0.049 175.465 175.510 0.007 0.000 1.106 396 N CA 0.674 53.732 53.050 0.013 0.000 0.892 396 N CB -0.058 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 -0.063 120.341 120.400 0.008 0.000 2.615 397 D HA 0.093 4.733 4.640 0.000 0.000 0.259 397 D C 0.466 176.758 176.300 -0.013 0.000 0.999 397 D CA 0.306 54.305 54.000 -0.002 0.000 0.938 397 D CB 0.294 41.095 40.800 0.001 0.000 1.121 397 D HN -0.080 nan 8.370 nan 0.000 0.487 398 S N 0.156 115.852 115.700 -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 0.232 58.411 58.200 -0.034 0.000 0.993 398 S CB 1.320 64.528 63.200 0.013 0.000 0.923 398 S HN 0.337 nan 8.310 nan 0.000 0.567 399 T N -1.382 113.059 114.554 -0.189 0.000 3.040 399 T HA 0.278 4.628 4.350 0.000 0.000 0.252 399 T C 0.450 175.078 174.700 -0.120 0.000 1.064 399 T CA 0.053 62.027 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 3.151 123.159 119.950 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 0.091 0.000 1.206 400 F CB 0.813 39.846 39.000 0.055 0.000 1.235 400 F HN 0.080 nan 8.300 nan 0.000 0.565 401 T N -2.102 112.658 114.554 0.344 0.000 2.889 401 T HA 0.246 4.596 4.350 0.000 0.000 0.278 401 T C 0.065 174.874 174.700 0.182 0.000 0.995 401 T CA -0.890 61.360 62.100 0.250 0.000 0.966 401 T CB 1.224 70.271 68.868 0.299 0.000 1.237 401 T HN 0.604 nan 8.240 nan 0.000 0.591 402 Q N -0.598 119.266 119.800 0.107 0.000 2.212 402 Q HA 0.165 4.505 4.340 0.000 0.000 0.213 402 Q C -1.025 174.961 176.000 -0.024 0.000 0.874 402 Q CA -0.019 55.809 55.803 0.041 0.000 0.965 402 Q CB -0.130 28.576 28.738 -0.052 0.000 1.074 402 Q HN 0.588 nan 8.270 nan 0.000 0.473 403 Y N 0.778 121.096 120.300 0.031 0.000 2.700 403 Y HA 0.244 4.794 4.550 0.000 0.000 0.333 403 Y C 0.048 175.914 175.900 -0.058 0.000 1.036 403 Y CA -0.888 57.188 58.100 -0.041 0.000 1.287 403 Y CB 0.457 38.821 38.460 -0.161 0.000 1.132 403 Y HN -0.104 nan 8.280 nan 0.000 0.510 404 R N 1.755 122.352 120.500 0.161 0.000 2.347 404 R HA 0.208 4.548 4.340 0.000 0.000 0.304 404 R C -0.107 176.220 176.300 0.046 0.000 1.072 404 R CA -0.141 55.986 56.100 0.045 0.000 0.980 404 R CB 0.867 31.154 30.300 -0.021 0.000 0.986 404 R HN 0.409 nan 8.270 nan 0.000 0.448 405 S N 1.984 117.682 115.700 -0.004 0.000 2.549 405 S HA 0.232 4.702 4.470 0.000 0.000 0.297 405 S C 0.200 174.887 174.600 0.144 0.000 1.115 405 S CA -0.785 57.446 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 3.906 125.245 121.300 0.065 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 0.162 0.000 1.201 406 W CA 0.739 58.140 57.345 0.093 0.000 1.328 406 W CB -0.410 29.105 29.460 0.091 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 0.290 0.000 2.224 407 Y HA -0.174 4.376 4.550 0.000 0.000 0.289 407 Y C 2.086 178.010 175.900 0.040 0.000 1.146 407 Y CA 2.035 60.226 58.100 0.152 0.000 1.182 407 Y CB -0.510 38.114 38.460 0.274 0.000 0.983 407 Y HN -0.098 nan 8.280 nan 0.000 0.524 408 L N -1.192 120.098 121.223 0.112 0.000 2.240 408 L HA -0.050 4.290 4.340 0.000 0.000 0.211 408 L C 2.441 179.274 176.870 -0.062 0.000 1.106 408 L CA 0.821 55.678 54.840 0.028 0.000 0.793 408 L CB -0.648 41.382 42.059 -0.048 0.000 0.927 408 L HN 0.213 nan 8.230 nan 0.000 0.446 409 A N -1.325 121.405 122.820 -0.149 0.000 2.169 409 A HA -0.138 4.182 4.320 0.000 0.000 0.212 409 A C 1.880 179.286 177.584 -0.296 0.000 1.153 409 A CA 0.469 52.379 52.037 -0.211 0.000 0.756 409 A CB -0.310 18.564 19.000 -0.210 0.000 0.813 409 A HN 0.390 nan 8.150 nan 0.000 0.471 410 Y N 2.203 122.181 120.300 -0.537 0.000 2.256 410 Y HA -0.103 4.447 4.550 0.000 0.000 0.267 410 Y C 1.827 177.472 175.900 -0.426 0.000 1.069 410 Y CA 2.037 59.780 58.100 -0.595 0.000 1.070 410 Y CB -0.239 37.719 38.460 -0.837 0.000 1.020 410 Y HN 0.458 nan 8.280 nan 0.000 0.476 411 N N -1.603 116.902 118.700 -0.325 0.000 2.322 411 N HA -0.032 4.708 4.740 0.000 0.000 0.194 411 N C 0.223 175.413 175.510 -0.534 0.000 1.126 411 N CA 0.674 53.448 53.050 -0.460 0.000 0.845 411 N CB -0.669 37.591 38.487 -0.379 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 -0.243 0.000 2.430 412 Y HA 0.447 4.997 4.550 0.000 0.000 0.254 412 Y C 1.800 177.587 175.900 -0.189 0.000 1.088 412 Y CA -0.363 57.619 58.100 -0.196 0.000 1.267 412 Y CB 0.616 38.959 38.460 -0.194 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 -0.090 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 -0.989 173.837 174.900 -0.123 0.000 1.439 413 G CA -0.310 44.722 45.100 -0.112 0.000 1.056 413 G HN -0.048 nan 8.290 nan 0.000 0.555 414 D N 0.115 120.447 120.400 -0.113 0.000 2.347 414 D HA 0.313 4.953 4.640 0.000 0.000 0.235 414 D C -1.595 174.630 176.300 -0.126 0.000 1.149 414 D CA -1.519 52.421 54.000 -0.101 0.000 0.850 414 D CB 1.705 42.464 40.800 -0.069 0.000 1.061 414 D HN -0.125 nan 8.370 nan 0.000 0.487 415 P HA 0.010 nan 4.420 nan 0.000 0.244 415 P C 0.633 177.863 177.300 -0.117 0.000 1.211 415 P CA 0.713 63.708 63.100 -0.175 0.000 0.760 415 P CB 0.363 31.948 31.700 -0.192 0.000 0.961 416 Q N -2.001 117.750 119.800 -0.081 0.000 2.378 416 Q HA 0.101 4.441 4.340 0.000 0.000 0.229 416 Q C 0.706 176.689 176.000 -0.029 0.000 0.882 416 Q CA 1.151 56.924 55.803 -0.051 0.000 0.936 416 Q CB 0.571 29.283 28.738 -0.042 0.000 1.092 416 Q HN 0.278 nan 8.270 nan 0.000 0.535 417 T N -3.609 110.929 114.554 -0.028 0.000 3.328 417 T HA 0.284 4.634 4.350 0.000 0.000 0.305 417 T C 0.568 175.275 174.700 0.012 0.000 0.939 417 T CA 0.013 62.112 62.100 -0.002 0.000 0.950 417 T CB 0.639 69.502 68.868 -0.008 0.000 1.182 417 T HN 0.140 nan 8.240 nan 0.000 0.545 418 G N 1.374 110.163 108.800 -0.018 0.000 2.582 418 G HA2 0.545 4.505 3.960 0.000 0.000 0.232 418 G HA3 0.545 4.505 3.960 0.000 0.000 0.232 418 G C 0.640 175.554 174.900 0.024 0.000 1.458 418 G CA -0.567 44.517 45.100 -0.026 0.000 1.062 418 G HN 0.148 nan 8.290 nan 0.000 0.566 419 I N -0.540 119.990 120.570 -0.067 0.000 2.617 419 I HA 0.106 4.276 4.170 0.000 0.000 0.256 419 I C 2.500 178.458 176.117 -0.265 0.000 1.167 419 I CA 0.511 61.722 61.300 -0.148 0.000 1.469 419 I CB -0.068 37.783 38.000 -0.247 0.000 1.098 419 I HN 0.416 nan 8.210 nan 0.000 0.436 420 R N -0.679 119.656 120.500 -0.275 0.000 2.369 420 R HA -0.072 4.268 4.340 0.000 0.000 0.200 420 R C 2.031 178.227 176.300 -0.173 0.000 1.046 420 R CA 0.825 56.711 56.100 -0.355 0.000 1.057 420 R CB -0.129 29.808 30.300 -0.605 0.000 0.888 420 R HN 0.306 nan 8.270 nan 0.000 0.474 421 S N -0.367 115.310 115.700 -0.037 0.000 2.456 421 S HA -0.001 4.469 4.470 0.000 0.000 0.224 421 S C 1.029 175.749 174.600 0.200 0.000 1.035 421 S CA 0.383 58.634 58.200 0.086 0.000 0.940 421 S CB 0.100 63.392 63.200 0.154 0.000 0.799 421 S HN 0.682 nan 8.310 nan 0.000 0.508 422 W N 2.074 123.375 121.300 0.001 0.000 2.714 422 W HA 0.360 5.020 4.660 0.000 0.000 0.353 422 W C 0.152 176.693 176.519 0.036 0.000 0.999 422 W CA 0.311 57.658 57.345 0.004 0.000 1.629 422 W CB -1.328 28.122 29.460 -0.017 0.000 1.106 422 W HN 0.230 nan 8.180 nan 0.000 0.545 423 T N 0.155 114.573 114.554 -0.227 0.000 2.844 423 T HA 0.821 5.171 4.350 0.000 0.000 0.274 423 T C -0.672 174.099 174.700 0.118 0.000 0.991 423 T CA -0.503 61.532 62.100 -0.108 0.000 0.983 423 T CB 2.255 71.074 68.868 -0.082 0.000 1.310 423 T HN 0.047 nan 8.240 nan 0.000 0.596 424 L N 0.070 121.426 121.223 0.222 0.000 2.611 424 L HA 0.366 4.706 4.340 0.000 0.000 0.260 424 L C -1.212 175.723 176.870 0.109 0.000 0.924 424 L CA -0.833 54.132 54.840 0.209 0.000 0.901 424 L CB 2.282 44.411 42.059 0.118 0.000 1.369 424 L HN 0.587 nan 8.230 nan 0.000 0.415 425 L N 2.942 124.087 121.223 -0.130 0.000 2.401 425 L HA 0.293 4.633 4.340 0.000 0.000 0.283 425 L C -0.253 176.528 176.870 -0.149 0.000 1.151 425 L CA 0.193 54.852 54.840 -0.302 0.000 0.942 425 L CB 0.088 41.686 42.059 -0.768 0.000 1.283 425 L HN 0.647 nan 8.230 nan 0.000 0.442 426 C N 0.752 120.019 119.300 -0.055 0.000 2.354 426 C HA 0.472 4.932 4.460 0.000 0.000 0.381 426 C C 0.854 175.851 174.990 0.012 0.000 1.240 426 C CA -0.656 58.351 59.018 -0.019 0.000 2.089 426 C CB 1.522 29.268 27.740 0.010 0.000 2.234 426 C HN 0.601 nan 8.230 nan 0.000 0.544 427 T N 3.072 117.637 114.554 0.018 0.000 2.901 427 T HA 0.119 4.469 4.350 0.000 0.000 0.301 427 T C -1.492 173.235 174.700 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 69.576 68.868 0.005 0.000 0.936 427 T HN 0.564 nan 8.240 nan 0.000 0.539 428 P HA -0.136 nan 4.420 nan 0.000 0.214 428 P C -0.110 177.152 177.300 -0.064 0.000 1.172 428 P CA 1.143 64.224 63.100 -0.031 0.000 0.925 428 P CB -0.087 31.570 31.700 -0.071 0.000 0.793 429 D N -3.102 117.261 120.400 -0.062 0.000 5.070 429 D HA -0.113 4.527 4.640 0.000 0.000 0.239 429 D C 0.806 177.056 176.300 -0.082 0.000 1.194 429 D CA 0.425 54.385 54.000 -0.068 0.000 1.284 429 D CB -0.194 40.574 40.800 -0.054 0.000 0.729 429 D HN -0.003 nan 8.370 nan 0.000 0.365 430 V N 1.183 121.047 119.914 -0.084 0.000 2.453 430 V HA -0.180 3.940 4.120 0.000 0.000 0.247 430 V C 2.375 178.433 176.094 -0.059 0.000 1.048 430 V CA 1.987 64.238 62.300 -0.081 0.000 1.049 430 V CB -0.916 30.862 31.823 -0.075 0.000 0.672 430 V HN 0.770 nan 8.190 nan 0.000 0.457 431 T N -3.682 110.846 114.554 -0.043 0.000 2.996 431 T HA -0.230 4.120 4.350 0.000 0.000 0.271 431 T C 1.408 176.089 174.700 -0.031 0.000 1.126 431 T CA 1.051 63.137 62.100 -0.023 0.000 1.103 431 T CB -1.143 67.721 68.868 -0.006 0.000 0.870 431 T HN 0.825 nan 8.240 nan 0.000 0.528 432 C N -0.468 118.802 119.300 -0.049 0.000 5.421 432 C HA 0.054 4.514 4.460 0.000 0.000 0.284 432 C C 1.226 176.194 174.990 -0.035 0.000 1.996 432 C CA 0.509 59.495 59.018 -0.054 0.000 1.808 432 C CB -1.874 25.837 27.740 -0.049 0.000 2.619 432 C HN 1.479 nan 8.230 nan 0.000 0.505 433 G N -1.103 107.683 108.800 -0.023 0.000 2.386 433 G HA2 0.446 4.406 3.960 0.000 0.000 0.302 433 G HA3 0.446 4.406 3.960 0.000 0.000 0.302 433 G C -0.479 174.421 174.900 -0.001 0.000 1.629 433 G CA 0.550 45.642 45.100 -0.012 0.000 0.917 433 G HN 0.910 nan 8.290 nan 0.000 0.676 434 S N 0.610 116.311 115.700 0.002 0.000 3.697 434 S HA 0.257 4.727 4.470 0.000 0.000 0.207 434 S C 0.354 174.964 174.600 0.016 0.000 1.459 434 S CA -0.356 57.850 58.200 0.010 0.000 1.122 434 S CB -0.407 62.796 63.200 0.005 0.000 1.311 434 S HN 0.408 nan 8.310 nan 0.000 0.487 435 E N 2.184 122.393 120.200 0.015 0.000 2.299 435 E HA 0.040 4.390 4.350 0.000 0.000 0.272 435 E C -0.016 176.585 176.600 0.000 0.000 1.043 435 E CA 0.066 56.471 56.400 0.008 0.000 0.895 435 E CB 0.752 30.455 29.700 0.006 0.000 1.011 435 E HN 0.632 nan 8.360 nan 0.000 0.432 436 Q N 2.412 122.189 119.800 -0.037 0.000 2.256 436 Q HA 0.282 4.622 4.340 0.000 0.000 0.254 436 Q C -0.038 175.844 176.000 -0.197 0.000 0.916 436 Q CA -0.655 55.102 55.803 -0.077 0.000 0.932 436 Q CB 1.133 29.822 28.738 -0.082 0.000 1.207 436 Q HN 0.440 nan 8.270 nan 0.000 0.426 437 V N 1.807 121.665 119.914 -0.093 0.000 3.385 437 V HA 0.391 4.511 4.120 0.000 0.000 0.301 437 V C -0.879 175.112 176.094 -0.172 0.000 1.082 437 V CA -0.409 61.834 62.300 -0.094 0.000 1.085 437 V CB 0.382 32.219 31.823 0.024 0.000 1.152 437 V HN 0.681 nan 8.190 nan 0.000 0.465 438 Y N -0.612 119.744 120.300 0.092 0.000 2.485 438 Y HA 0.676 5.226 4.550 0.000 0.000 0.345 438 Y C -0.506 175.405 175.900 0.018 0.000 0.998 438 Y CA -0.703 57.470 58.100 0.121 0.000 1.059 438 Y CB 1.843 40.359 38.460 0.093 0.000 1.234 438 Y HN 0.777 nan 8.280 nan 0.000 0.461 439 W N 1.187 122.595 121.300 0.179 0.000 2.719 439 W HA 0.717 5.377 4.660 0.000 0.000 0.352 439 W C -0.725 175.771 176.519 -0.040 0.000 1.085 439 W CA -0.422 56.946 57.345 0.038 0.000 1.187 439 W CB 2.158 31.586 29.460 -0.054 0.000 1.417 439 W HN 0.478 nan 8.180 nan 0.000 0.557 440 S N 0.927 116.721 115.700 0.156 0.000 2.552 440 S HA 0.770 5.240 4.470 0.000 0.000 0.272 440 S C -1.636 172.919 174.600 -0.074 0.000 1.150 440 S CA -1.045 57.145 58.200 -0.016 0.000 0.849 440 S CB 1.039 64.193 63.200 -0.077 0.000 1.113 440 S HN 0.453 nan 8.310 nan 0.000 0.458 441 L N 1.703 122.843 121.223 -0.139 0.000 2.492 441 L HA 0.356 4.696 4.340 0.000 0.000 0.259 441 L C -2.415 174.334 176.870 -0.202 0.000 1.229 441 L CA -1.536 53.203 54.840 -0.167 0.000 0.903 441 L CB 2.010 44.012 42.059 -0.095 0.000 1.114 441 L HN 0.449 nan 8.230 nan 0.000 0.494 442 P HA -0.137 nan 4.420 nan 0.000 0.214 442 P C 0.367 177.564 177.300 -0.171 0.000 1.163 442 P CA 1.321 64.257 63.100 -0.273 0.000 0.883 442 P CB 0.257 31.671 31.700 -0.476 0.000 0.788 443 D N -2.434 117.861 120.400 -0.175 0.000 2.332 443 D HA 0.085 4.725 4.640 0.000 0.000 0.244 443 D C 1.361 177.606 176.300 -0.091 0.000 1.136 443 D CA 0.465 54.397 54.000 -0.114 0.000 0.884 443 D CB -0.189 40.546 40.800 -0.108 0.000 0.906 443 D HN 0.168 nan 8.370 nan 0.000 0.520 444 M N -1.147 118.399 119.600 -0.091 0.000 1.778 444 M HA 0.138 4.618 4.480 0.000 0.000 0.187 444 M C -0.974 175.294 176.300 -0.053 0.000 1.383 444 M CA -0.019 55.237 55.300 -0.073 0.000 0.883 444 M CB 0.764 33.315 32.600 -0.081 0.000 1.599 444 M HN -0.180 nan 8.290 nan 0.000 0.592 445 M N 2.669 122.233 119.600 -0.060 0.000 2.216 445 M HA 0.336 4.816 4.480 0.000 0.000 0.356 445 M C -0.289 175.995 176.300 -0.027 0.000 1.205 445 M CA 0.097 55.375 55.300 -0.037 0.000 1.122 445 M CB 0.741 33.310 32.600 -0.051 0.000 1.571 445 M HN 0.289 nan 8.290 nan 0.000 0.464 446 Q N 1.237 121.039 119.800 0.005 0.000 2.474 446 Q HA 0.039 4.379 4.340 0.000 0.000 0.256 446 Q C -0.548 175.462 176.000 0.017 0.000 1.048 446 Q CA -0.016 55.797 55.803 0.016 0.000 0.922 446 Q CB 0.606 29.365 28.738 0.035 0.000 1.288 446 Q HN 0.454 nan 8.270 nan 0.000 0.484 447 D N 3.153 123.575 120.400 0.036 0.000 2.412 447 D HA 0.061 4.701 4.640 0.000 0.000 0.257 447 D C -2.190 174.185 176.300 0.125 0.000 1.217 447 D CA -0.781 53.266 54.000 0.078 0.000 0.897 447 D CB 0.367 41.229 40.800 0.103 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 0.841 178.325 177.300 0.308 0.000 1.328 448 P CA -0.093 63.153 63.100 0.243 0.000 0.990 448 P CB 0.616 32.461 31.700 0.242 0.000 1.168 449 V N 2.681 122.688 119.914 0.155 0.000 0.657 449 V HA -0.406 3.714 4.120 0.000 0.000 0.092 449 V C 1.889 178.010 176.094 0.044 0.000 1.242 449 V CA 2.679 65.029 62.300 0.084 0.000 3.205 449 V CB -2.245 29.615 31.823 0.061 0.000 0.430 449 V HN 0.488 nan 8.190 nan 0.000 0.421 450 T N 0.292 114.827 114.554 -0.031 0.000 3.086 450 T HA 0.341 4.691 4.350 0.000 0.000 0.250 450 T C 0.094 174.714 174.700 -0.132 0.000 1.074 450 T CA 0.149 62.182 62.100 -0.112 0.000 0.988 450 T CB -0.215 68.542 68.868 -0.185 0.000 0.988 450 T HN 0.289 nan 8.240 nan 0.000 0.530 451 F N 2.299 122.252 119.950 0.005 0.000 2.506 451 F HA 0.342 4.869 4.527 0.000 0.000 0.351 451 F C 1.212 177.020 175.800 0.012 0.000 1.136 451 F CA -0.246 57.758 58.000 0.007 0.000 1.298 451 F CB 0.568 39.573 39.000 0.009 0.000 1.145 451 F HN -0.254 nan 8.300 nan 0.000 0.593 452 R N 0.307 120.940 120.500 0.223 0.000 2.854 452 R HA 0.453 4.793 4.340 0.000 0.000 0.271 452 R C -0.820 175.559 176.300 0.131 0.000 0.996 452 R CA -1.070 55.109 56.100 0.132 0.000 0.961 452 R CB 1.902 32.248 30.300 0.077 0.000 1.182 452 R HN 0.700 nan 8.270 nan 0.000 0.479 453 S N 0.178 115.934 115.700 0.094 0.000 2.548 453 S HA 0.366 4.836 4.470 0.000 0.000 0.277 453 S C 0.055 174.710 174.600 0.092 0.000 1.315 453 S CA -0.265 57.989 58.200 0.090 0.000 1.050 453 S CB 1.517 64.754 63.200 0.061 0.000 0.918 453 S HN 0.630 nan 8.310 nan 0.000 0.497 454 T N 0.999 115.628 114.554 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 -0.857 61.307 62.100 0.107 0.000 0.992 454 T CB 1.001 69.907 68.868 0.063 0.000 1.577 454 T HN 0.579 nan 8.240 nan 0.000 0.496 455 R N 2.512 123.077 120.500 0.110 0.000 2.651 455 R HA 0.490 4.830 4.340 0.000 0.000 0.282 455 R C -1.014 175.268 176.300 -0.031 0.000 1.565 455 R CA -0.537 55.654 56.100 0.151 0.000 1.661 455 R CB 0.717 31.087 30.300 0.117 0.000 1.189 455 R HN 0.596 nan 8.270 nan 0.000 0.621 456 Q N 0.912 120.511 119.800 -0.335 0.000 2.320 456 Q HA 0.262 4.602 4.340 0.000 0.000 0.272 456 Q C -0.005 175.366 176.000 -1.048 0.000 1.023 456 Q CA -0.560 54.964 55.803 -0.465 0.000 0.855 456 Q CB 1.557 30.137 28.738 -0.263 0.000 1.367 456 Q HN 0.400 nan 8.270 nan 0.000 0.406 457 I N -0.271 119.904 120.570 -0.658 0.000 3.620 457 I HA 0.242 4.412 4.170 0.000 0.000 0.305 457 I C 0.231 176.150 176.117 -0.330 0.000 1.243 457 I CA 0.605 61.578 61.300 -0.545 0.000 1.196 457 I CB -0.084 37.835 38.000 -0.134 0.000 1.004 457 I HN 0.382 nan 8.210 nan 0.000 0.487 458 S N 1.317 116.811 115.700 -0.342 0.000 2.846 458 S HA 0.233 4.703 4.470 0.000 0.000 0.249 458 S C 0.415 174.934 174.600 -0.134 0.000 1.028 458 S CA -0.076 58.030 58.200 -0.157 0.000 1.043 458 S CB -0.392 62.753 63.200 -0.091 0.000 0.990 458 S HN 0.762 nan 8.310 nan 0.000 0.564 459 N N -0.241 118.328 118.700 -0.217 0.000 2.381 459 N HA 0.149 4.889 4.740 0.000 0.000 0.248 459 N C -1.017 174.490 175.510 -0.005 0.000 1.430 459 N CA -0.401 52.602 53.050 -0.078 0.000 0.993 459 N CB -0.990 37.466 38.487 -0.051 0.000 1.352 459 N HN -0.007 nan 8.380 nan 0.000 0.520 460 F N 1.632 121.562 119.950 -0.033 0.000 2.471 460 F HA 0.415 4.942 4.527 0.000 0.000 0.353 460 F C -1.592 174.092 175.800 -0.194 0.000 1.113 460 F CA -2.176 55.776 58.000 -0.081 0.000 1.262 460 F CB 0.376 39.325 39.000 -0.086 0.000 1.146 460 F HN -0.065 nan 8.300 nan 0.000 0.578 461 P HA 0.033 nan 4.420 nan 0.000 0.264 461 P C -0.685 176.221 177.300 -0.656 0.000 1.236 461 P CA 0.027 62.826 63.100 -0.502 0.000 0.811 461 P CB 0.094 31.665 31.700 -0.216 0.000 0.840 462 V N 5.006 124.267 119.914 -1.089 0.000 2.529 462 V HA -0.041 4.079 4.120 0.000 0.000 0.292 462 V C 1.890 177.769 176.094 -0.359 0.000 1.028 462 V CA 0.349 62.324 62.300 -0.542 0.000 1.074 462 V CB 0.872 32.453 31.823 -0.403 0.000 0.958 462 V HN 0.452 nan 8.190 nan 0.000 0.481 463 V N 2.135 121.967 119.914 -0.136 0.000 2.825 463 V HA 0.580 4.700 4.120 0.000 0.000 0.246 463 V C 0.844 176.917 176.094 -0.035 0.000 1.068 463 V CA 1.076 63.325 62.300 -0.084 0.000 1.088 463 V CB -0.024 31.745 31.823 -0.090 0.000 0.733 463 V HN 0.988 nan 8.190 nan 0.000 0.468 464 G N -0.402 108.400 108.800 0.004 0.000 2.717 464 G HA2 0.667 4.627 3.960 0.000 0.000 0.300 464 G HA3 0.667 4.627 3.960 0.000 0.000 0.300 464 G C -0.980 174.057 174.900 0.228 0.000 1.424 464 G CA -0.091 45.030 45.100 0.034 0.000 1.033 464 G HN 0.771 nan 8.290 nan 0.000 0.577 465 A N 1.521 124.538 122.820 0.329 0.000 2.310 465 A HA 0.865 5.185 4.320 0.000 0.000 0.299 465 A C 0.067 177.835 177.584 0.307 0.000 1.147 465 A CA -0.477 51.755 52.037 0.325 0.000 0.818 465 A CB 1.382 20.498 19.000 0.193 0.000 1.096 465 A HN 0.738 nan 8.150 nan 0.000 0.495 466 E N 1.606 121.994 120.200 0.313 0.000 2.369 466 E HA 0.506 4.856 4.350 0.000 0.000 0.270 466 E C -1.732 174.965 176.600 0.161 0.000 0.909 466 E CA -0.813 55.731 56.400 0.240 0.000 0.775 466 E CB 1.629 31.517 29.700 0.314 0.000 1.270 466 E HN 0.550 nan 8.360 nan 0.000 0.445 467 L N 3.721 125.017 121.223 0.121 0.000 2.305 467 L HA 0.245 4.585 4.340 0.000 0.000 0.281 467 L C -0.537 176.413 176.870 0.132 0.000 1.085 467 L CA -0.320 54.580 54.840 0.100 0.000 0.813 467 L CB 0.837 42.946 42.059 0.084 0.000 1.157 467 L HN 0.571 nan 8.230 nan 0.000 0.436 468 L N 8.279 129.573 121.223 0.117 0.000 2.640 468 L HA 0.125 4.465 4.340 0.000 0.000 0.280 468 L C -1.735 175.220 176.870 0.142 0.000 1.229 468 L CA -0.331 54.587 54.840 0.131 0.000 0.919 468 L CB 0.005 42.128 42.059 0.106 0.000 1.168 468 L HN 0.567 nan 8.230 nan 0.000 0.496 469 P HA 0.003 nan 4.420 nan 0.000 0.271 469 P C -1.159 176.182 177.300 0.069 0.000 1.601 469 P CA 0.357 63.514 63.100 0.095 0.000 0.856 469 P CB -0.221 31.549 31.700 0.116 0.000 1.820 470 V N 0.263 120.259 119.914 0.137 0.000 2.448 470 V HA 0.311 4.431 4.120 0.000 0.000 0.295 470 V C 0.329 176.591 176.094 0.279 0.000 1.025 470 V CA -0.625 61.754 62.300 0.131 0.000 0.859 470 V CB 1.422 33.300 31.823 0.092 0.000 0.988 470 V HN 0.306 nan 8.190 nan 0.000 0.431 471 H N 1.577 120.649 119.070 0.003 0.000 2.858 471 H HA 0.659 5.215 4.556 0.000 0.000 0.318 471 H C -0.262 175.038 175.328 -0.045 0.000 1.419 471 H CA -0.822 55.217 56.048 -0.015 0.000 1.373 471 H CB 2.261 32.017 29.762 -0.010 0.000 1.915 471 H HN 0.652 nan 8.280 nan 0.000 0.704 472 S N 1.393 117.112 115.700 0.032 0.000 2.530 472 S HA 0.257 4.727 4.470 0.000 0.000 0.322 472 S C -0.505 174.034 174.600 -0.102 0.000 1.085 472 S CA -1.011 57.148 58.200 -0.070 0.000 1.096 472 S CB 1.683 64.823 63.200 -0.099 0.000 0.988 472 S HN 0.347 nan 8.310 nan 0.000 0.466 473 K N 2.550 122.825 120.400 -0.207 0.000 2.299 473 K HA 0.275 4.595 4.320 0.000 0.000 0.268 473 K C -0.167 176.095 176.600 -0.564 0.000 1.075 473 K CA -0.156 55.966 56.287 -0.276 0.000 0.936 473 K CB 1.185 33.560 32.500 -0.208 0.000 1.228 473 K HN 0.758 nan 8.250 nan 0.000 0.454 474 S N 4.644 120.197 115.700 -0.245 0.000 2.516 474 S HA 0.261 4.731 4.470 0.000 0.000 0.282 474 S C -0.000 174.640 174.600 0.067 0.000 1.286 474 S CA -0.144 57.961 58.200 -0.159 0.000 1.066 474 S CB -0.093 63.089 63.200 -0.029 0.000 0.884 474 S HN 0.300 nan 8.310 nan 0.000 0.491 475 F N 3.181 123.155 119.950 0.039 0.000 2.747 475 F HA 0.610 5.137 4.527 0.000 0.000 0.376 475 F C -0.362 175.533 175.800 0.158 0.000 1.256 475 F CA -1.545 56.494 58.000 0.065 0.000 1.121 475 F CB 0.184 39.203 39.000 0.031 0.000 1.654 475 F HN 0.596 nan 8.300 nan 0.000 0.491 476 Y N 1.597 122.023 120.300 0.210 0.000 2.252 476 Y HA 0.209 4.759 4.550 0.000 0.000 0.321 476 Y C -1.204 174.727 175.900 0.051 0.000 1.208 476 Y CA -1.340 56.812 58.100 0.087 0.000 1.258 476 Y CB 0.414 38.904 38.460 0.051 0.000 1.235 476 Y HN 0.484 nan 8.280 nan 0.000 0.408 477 N N 3.318 121.901 118.700 -0.194 0.000 2.706 477 N HA 0.158 4.898 4.740 0.000 0.000 0.240 477 N C -0.222 175.123 175.510 -0.275 0.000 1.039 477 N CA -0.432 52.526 53.050 -0.154 0.000 0.888 477 N CB 1.387 39.844 38.487 -0.051 0.000 1.128 477 N HN 0.755 nan 8.380 nan 0.000 0.512 478 D N 1.146 121.374 120.400 -0.288 0.000 2.350 478 D HA -0.096 4.544 4.640 0.000 0.000 0.216 478 D C 1.201 177.441 176.300 -0.099 0.000 0.968 478 D CA 0.973 54.833 54.000 -0.234 0.000 0.894 478 D CB 0.482 41.222 40.800 -0.101 0.000 0.909 478 D HN 0.394 nan 8.370 nan 0.000 0.520 479 Q N 0.273 120.046 119.800 -0.044 0.000 2.297 479 Q HA 0.070 4.410 4.340 0.000 0.000 0.204 479 Q C 0.885 176.927 176.000 0.071 0.000 0.962 479 Q CA 0.527 56.359 55.803 0.049 0.000 0.879 479 Q CB -0.487 28.288 28.738 0.062 0.000 0.947 479 Q HN 0.320 nan 8.270 nan 0.000 0.462 480 A N 0.676 123.491 122.820 -0.007 0.000 2.632 480 A HA 0.086 4.406 4.320 0.000 0.000 0.229 480 A C 1.442 179.045 177.584 0.033 0.000 1.047 480 A CA 0.728 52.758 52.037 -0.011 0.000 0.754 480 A CB 0.167 19.126 19.000 -0.069 0.000 0.969 480 A HN 0.211 nan 8.150 nan 0.000 0.509 481 V N -0.128 119.804 119.914 0.029 0.000 0.404 481 V HA -0.380 3.740 4.120 0.000 0.000 0.091 481 V C 1.464 177.620 176.094 0.102 0.000 2.708 481 V CA 2.893 65.222 62.300 0.049 0.000 3.794 481 V CB -2.355 29.495 31.823 0.045 0.000 1.058 481 V HN 1.191 nan 8.190 nan 0.000 1.110 482 Y N 0.117 120.415 120.300 -0.003 0.000 2.448 482 Y HA 0.139 4.689 4.550 0.000 0.000 0.289 482 Y C 2.424 178.339 175.900 0.025 0.000 1.114 482 Y CA 2.014 60.122 58.100 0.014 0.000 1.235 482 Y CB 0.361 38.824 38.460 0.005 0.000 1.045 482 Y HN 0.287 nan 8.280 nan 0.000 0.554 483 S N -0.517 115.231 115.700 0.080 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 0.867 59.079 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 -0.113 4.227 4.340 0.000 0.000 0.202 484 Q C 1.977 177.955 176.000 -0.037 0.000 0.978 484 Q CA 1.352 57.142 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 0.421 121.619 121.223 -0.041 0.000 2.456 485 L HA -0.017 4.323 4.340 0.000 0.000 0.224 485 L C 1.531 178.454 176.870 0.088 0.000 1.148 485 L CA 1.229 56.063 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 -2.192 118.393 120.570 0.025 0.000 3.616 486 I HA 0.022 4.192 4.170 0.000 0.000 0.296 486 I C 2.283 178.467 176.117 0.112 0.000 1.226 486 I CA 0.029 61.410 61.300 0.136 0.000 1.394 486 I CB -0.111 37.881 38.000 -0.012 0.000 1.171 486 I HN 0.077 nan 8.210 nan 0.000 0.442 487 R N 1.449 121.948 120.500 -0.003 0.000 2.189 487 R HA -0.126 4.214 4.340 0.000 0.000 0.223 487 R C 1.897 178.099 176.300 -0.163 0.000 1.092 487 R CA 1.189 57.262 56.100 -0.045 0.000 0.989 487 R CB 0.046 30.323 30.300 -0.038 0.000 0.876 487 R HN 0.428 nan 8.270 nan 0.000 0.457 488 Q N -1.104 118.509 119.800 -0.312 0.000 2.488 488 Q HA -0.106 4.234 4.340 0.000 0.000 0.211 488 Q C 0.747 176.287 176.000 -0.767 0.000 0.967 488 Q CA 0.947 56.320 55.803 -0.716 0.000 0.926 488 Q CB 0.242 28.527 28.738 -0.755 0.000 0.992 488 Q HN 0.400 nan 8.270 nan 0.000 0.506 489 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 -0.048 0.000 1.114 489 F CA 0.719 58.691 58.000 -0.047 0.000 1.333 489 F CB 0.030 39.014 39.000 -0.026 0.000 1.091 489 F HN 0.051 nan 8.300 nan 0.000 0.606 490 T N -1.434 113.174 114.554 0.090 0.000 2.737 490 T HA -0.082 4.268 4.350 0.000 0.000 0.265 490 T C 1.239 175.940 174.700 0.002 0.000 1.038 490 T CA 0.812 62.939 62.100 0.044 0.000 1.144 490 T CB -0.886 67.997 68.868 0.025 0.000 0.866 490 T HN 0.154 nan 8.240 nan 0.000 0.434 491 S N 0.888 116.555 115.700 -0.055 0.000 2.601 491 S HA 0.469 4.939 4.470 0.000 0.000 0.271 491 S C 0.950 175.504 174.600 -0.077 0.000 1.305 491 S CA -0.947 57.207 58.200 -0.078 0.000 1.022 491 S CB 0.886 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 1.057 122.252 121.223 -0.047 0.000 2.446 492 L HA 0.162 4.502 4.340 0.000 0.000 0.219 492 L C 0.883 177.753 176.870 0.001 0.000 1.116 492 L CA 0.430 55.263 54.840 -0.012 0.000 0.844 492 L CB -0.493 41.565 42.059 -0.002 0.000 0.970 492 L HN 0.948 nan 8.230 nan 0.000 0.457 493 T N -4.255 110.275 114.554 -0.040 0.000 2.928 493 T HA 0.319 4.669 4.350 0.000 0.000 0.296 493 T C -0.582 174.090 174.700 -0.048 0.000 1.000 493 T CA -0.703 61.397 62.100 0.001 0.000 0.989 493 T CB 1.181 70.023 68.868 -0.042 0.000 1.005 493 T HN -0.042 nan 8.240 nan 0.000 0.442 494 H N 2.665 121.644 119.070 -0.151 0.000 3.224 494 H HA 0.347 4.903 4.556 0.000 0.000 0.265 494 H C 1.295 176.502 175.328 -0.203 0.000 1.461 494 H CA -0.521 55.428 56.048 -0.164 0.000 1.509 494 H CB -0.235 29.439 29.762 -0.147 0.000 1.686 494 H HN 0.471 nan 8.280 nan 0.000 0.514 495 V N 1.981 121.757 119.914 -0.229 0.000 2.273 495 V HA -0.186 3.934 4.120 0.000 0.000 0.242 495 V C 1.758 177.677 176.094 -0.292 0.000 1.035 495 V CA 1.495 63.587 62.300 -0.347 0.000 1.013 495 V CB -0.565 30.891 31.823 -0.611 0.000 0.652 495 V HN 0.612 nan 8.190 nan 0.000 0.452 496 F N 0.654 120.562 119.950 -0.071 0.000 2.113 496 F HA -0.082 4.445 4.527 0.000 0.000 0.297 496 F C 1.656 177.404 175.800 -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 38.663 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 0.086 4.826 4.740 0.000 0.000 0.296 497 N C 0.783 176.262 175.510 -0.051 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 0.300 120.630 120.500 -0.283 0.000 2.236 498 R HA 0.091 4.431 4.340 0.000 0.000 0.208 498 R C -0.258 175.726 176.300 -0.527 0.000 1.036 498 R CA 0.772 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 -1.681 174.148 175.800 0.048 0.000 1.180 499 F CA -2.097 55.927 58.000 0.040 0.000 1.209 499 F CB 1.633 40.656 39.000 0.038 0.000 1.440 499 F HN -0.161 nan 8.300 nan 0.000 0.526 500 P HA 0.033 nan 4.420 nan 0.000 0.245 500 P C 0.518 177.892 177.300 0.124 0.000 1.212 500 P CA 0.753 63.922 63.100 0.114 0.000 0.774 500 P CB 0.551 32.282 31.700 0.053 0.000 0.999 501 E N -0.163 120.129 120.200 0.153 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 0.222 56.707 56.400 0.141 0.000 0.840 501 E CB -0.654 29.123 29.700 0.128 0.000 0.809 501 E HN 0.076 nan 8.360 nan 0.000 0.465 502 N N 1.733 120.542 118.700 0.181 0.000 2.454 502 N HA -0.080 4.660 4.740 0.000 0.000 0.260 502 N C 0.064 175.658 175.510 0.140 0.000 1.218 502 N CA 0.328 53.481 53.050 0.172 0.000 0.904 502 N CB 0.661 39.200 38.487 0.087 0.000 1.065 502 N HN 0.067 nan 8.380 nan 0.000 0.462 503 Q N 3.174 123.053 119.800 0.132 0.000 2.373 503 Q HA 0.077 4.417 4.340 0.000 0.000 0.206 503 Q C 0.384 176.451 176.000 0.111 0.000 0.942 503 Q CA 0.394 56.310 55.803 0.189 0.000 0.953 503 Q CB 0.333 29.256 28.738 0.309 0.000 1.022 503 Q HN 0.651 nan 8.270 nan 0.000 0.502 504 I N -1.955 118.555 120.570 -0.101 0.000 4.578 504 I HA -0.058 4.112 4.170 0.000 0.000 0.312 504 I C 1.196 177.207 176.117 -0.177 0.000 1.224 504 I CA 0.349 61.468 61.300 -0.301 0.000 1.318 504 I CB 0.450 37.974 38.000 -0.792 0.000 1.388 504 I HN -0.034 nan 8.210 nan 0.000 0.461 505 L N 1.094 122.272 121.223 -0.075 0.000 2.653 505 L HA 0.422 4.762 4.340 0.000 0.000 0.232 505 L C 1.198 178.212 176.870 0.239 0.000 1.169 505 L CA -0.286 54.595 54.840 0.068 0.000 0.951 505 L CB -0.521 41.522 42.059 -0.026 0.000 1.181 505 L HN 0.180 nan 8.230 nan 0.000 0.460 506 A N 0.474 123.390 122.820 0.160 0.000 2.372 506 A HA 0.328 4.648 4.320 0.000 0.000 0.271 506 A C 0.471 178.132 177.584 0.128 0.000 1.470 506 A CA -0.290 51.847 52.037 0.166 0.000 0.827 506 A CB 0.209 19.289 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 0.374 4.714 4.340 0.000 0.000 0.318 507 R C -2.672 173.646 176.300 0.029 0.000 1.031 507 R CA -1.656 54.481 56.100 0.061 0.000 0.905 507 R CB 0.365 30.698 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 -0.789 62.301 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 -0.006 nan 4.420 nan 0.000 0.260 509 P C -0.280 176.986 177.300 -0.056 0.000 1.185 509 P CA 0.397 63.474 63.100 -0.038 0.000 0.763 509 P CB 0.253 31.930 31.700 -0.038 0.000 0.776 510 A N 7.031 129.818 122.820 -0.054 0.000 2.505 510 A HA 0.223 4.543 4.320 0.000 0.000 0.271 510 A C -1.691 175.848 177.584 -0.075 0.000 1.112 510 A CA -0.823 51.173 52.037 -0.068 0.000 0.781 510 A CB -0.942 18.026 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 -0.044 62.995 63.100 -0.102 0.000 0.790 511 P CB 0.622 32.261 31.700 -0.103 0.000 0.951 512 T N -1.430 113.044 114.554 -0.132 0.000 2.899 512 T HA 0.361 4.711 4.350 0.000 0.000 0.295 512 T C 0.510 175.144 174.700 -0.111 0.000 1.033 512 T CA -0.479 61.523 62.100 -0.162 0.000 1.084 512 T CB -0.406 68.335 68.868 -0.211 0.000 0.979 512 T HN 0.303 nan 8.240 nan 0.000 0.532 513 I N 0.145 120.653 120.570 -0.102 0.000 7.863 513 I HA -0.164 4.006 4.170 0.000 0.000 0.126 513 I C 0.483 176.591 176.117 -0.014 0.000 1.842 513 I CA 0.584 61.888 61.300 0.006 0.000 2.048 513 I CB -2.003 36.026 38.000 0.049 0.000 3.719 513 I HN 0.904 nan 8.210 nan 0.000 0.172 514 T N 5.496 120.064 114.554 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 -0.319 61.769 62.100 -0.019 0.000 1.074 514 T CB 0.745 69.653 68.868 0.067 0.000 0.910 514 T HN 0.513 nan 8.240 nan 0.000 0.501 515 T N 3.699 118.127 114.554 -0.210 0.000 2.767 515 T HA 0.558 4.908 4.350 0.000 0.000 0.288 515 T C -0.245 174.280 174.700 -0.291 0.000 0.963 515 T CA -0.507 61.397 62.100 -0.326 0.000 1.019 515 T CB 0.820 69.564 68.868 -0.207 0.000 0.923 515 T HN 0.325 nan 8.240 nan 0.000 0.468 516 V N 3.038 122.703 119.914 -0.414 0.000 2.709 516 V HA 0.483 4.603 4.120 0.000 0.000 0.308 516 V C 0.303 176.286 176.094 -0.185 0.000 1.062 516 V CA -1.221 60.946 62.300 -0.222 0.000 0.901 516 V CB 2.274 34.022 31.823 -0.126 0.000 1.003 516 V HN 1.064 nan 8.190 nan 0.000 0.425 517 S N 2.515 118.161 115.700 -0.089 0.000 2.568 517 S HA 0.436 4.906 4.470 0.000 0.000 0.282 517 S C -0.308 174.244 174.600 -0.080 0.000 1.338 517 S CA -0.298 57.873 58.200 -0.049 0.000 1.045 517 S CB 1.013 64.231 63.200 0.031 0.000 0.873 517 S HN 0.896 nan 8.310 nan 0.000 0.516 518 E N 1.373 121.557 120.200 -0.026 0.000 2.317 518 E HA 0.158 4.508 4.350 0.000 0.000 0.270 518 E C -1.339 175.257 176.600 -0.006 0.000 0.899 518 E CA -0.624 55.762 56.400 -0.025 0.000 0.814 518 E CB 0.643 30.345 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 0.038 4.778 4.740 0.000 0.000 0.274 519 N C -0.651 174.888 175.510 0.047 0.000 1.249 519 N CA 0.150 53.222 53.050 0.037 0.000 0.951 519 N CB 1.435 39.953 38.487 0.052 0.000 1.241 519 N HN 0.205 nan 8.380 nan 0.000 0.485 520 V N 5.224 125.105 119.914 -0.056 0.000 2.347 520 V HA 0.296 4.416 4.120 0.000 0.000 0.280 520 V C -2.058 173.986 176.094 -0.085 0.000 1.021 520 V CA -2.172 60.053 62.300 -0.125 0.000 0.847 520 V CB 1.477 33.124 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 -0.099 177.166 177.300 -0.059 0.000 1.236 521 P CA 0.233 63.265 63.100 -0.114 0.000 0.811 521 P CB 0.694 32.158 31.700 -0.392 0.000 0.840 522 A N 4.661 127.484 122.820 0.004 0.000 2.327 522 A HA 0.492 4.812 4.320 0.000 0.000 0.255 522 A C 0.245 177.828 177.584 -0.000 0.000 1.099 522 A CA -0.365 51.672 52.037 -0.000 0.000 0.801 522 A CB 0.206 19.228 19.000 0.035 0.000 1.062 522 A HN 0.608 nan 8.150 nan 0.000 0.496 523 L N 1.126 122.337 121.223 -0.021 0.000 2.448 523 L HA 0.193 4.533 4.340 0.000 0.000 0.257 523 L C 0.354 177.178 176.870 -0.075 0.000 1.504 523 L CA -0.290 54.526 54.840 -0.040 0.000 0.852 523 L CB 0.952 42.992 42.059 -0.031 0.000 1.051 523 L HN 0.861 nan 8.230 nan 0.000 0.518 524 T N -0.675 113.800 114.554 -0.132 0.000 2.698 524 T HA 0.097 4.447 4.350 0.000 0.000 0.295 524 T C -0.416 174.132 174.700 -0.254 0.000 1.007 524 T CA 0.405 62.370 62.100 -0.226 0.000 0.980 524 T CB 0.887 69.519 68.868 -0.394 0.000 1.036 524 T HN 0.492 nan 8.240 nan 0.000 0.526 525 D N 0.599 120.830 120.400 -0.283 0.000 2.375 525 D HA 0.238 4.878 4.640 0.000 0.000 0.259 525 D C -0.822 175.368 176.300 -0.184 0.000 1.235 525 D CA -0.478 53.412 54.000 -0.183 0.000 0.924 525 D CB 0.108 40.854 40.800 -0.090 0.000 1.143 525 D HN 0.447 nan 8.370 nan 0.000 0.529 526 H N 1.245 120.271 119.070 -0.073 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 -0.032 0.000 1.121 526 H CA -0.123 55.887 56.048 -0.063 0.000 1.406 526 H CB 1.343 31.037 29.762 -0.113 0.000 1.456 526 H HN 0.446 nan 8.280 nan 0.000 0.579 527 G N 0.705 109.584 108.800 0.131 0.000 2.616 527 G HA2 0.172 4.132 3.960 0.000 0.000 0.268 527 G HA3 0.172 4.132 3.960 0.000 0.000 0.268 527 G C -0.183 174.754 174.900 0.063 0.000 1.213 527 G CA -0.557 44.589 45.100 0.077 0.000 0.926 527 G HN 0.657 nan 8.290 nan 0.000 0.523 528 T N -1.206 113.379 114.554 0.051 0.000 2.908 528 T HA 0.353 4.703 4.350 0.000 0.000 0.301 528 T C -0.024 174.706 174.700 0.050 0.000 1.019 528 T CA 0.063 62.192 62.100 0.047 0.000 1.152 528 T CB 0.244 69.139 68.868 0.046 0.000 0.966 528 T HN 0.312 nan 8.240 nan 0.000 0.540 529 L N 4.344 125.595 121.223 0.046 0.000 2.438 529 L HA 0.440 4.780 4.340 0.000 0.000 0.270 529 L C -2.491 174.419 176.870 0.065 0.000 0.972 529 L CA -2.632 52.235 54.840 0.045 0.000 0.831 529 L CB 2.410 44.477 42.059 0.012 0.000 1.273 529 L HN 0.425 nan 8.230 nan 0.000 0.405 530 P HA 0.146 nan 4.420 nan 0.000 0.268 530 P C -0.831 176.530 177.300 0.101 0.000 1.208 530 P CA 0.165 63.345 63.100 0.134 0.000 0.777 530 P CB 0.600 32.382 31.700 0.136 0.000 0.875 531 L N 1.342 122.646 121.223 0.135 0.000 2.271 531 L HA 0.530 4.870 4.340 0.000 0.000 0.265 531 L C 1.161 178.080 176.870 0.082 0.000 1.013 531 L CA -1.200 53.688 54.840 0.079 0.000 0.820 531 L CB 1.211 43.306 42.059 0.059 0.000 1.352 531 L HN 0.282 nan 8.230 nan 0.000 0.443 532 R N 0.179 120.696 120.500 0.029 0.000 2.652 532 R HA 0.138 4.478 4.340 0.000 0.000 0.272 532 R C 0.507 176.836 176.300 0.048 0.000 1.162 532 R CA -0.536 55.580 56.100 0.027 0.000 1.199 532 R CB 0.335 30.631 30.300 -0.007 0.000 1.166 532 R HN 0.532 nan 8.270 nan 0.000 0.597 533 N N -0.328 118.398 118.700 0.044 0.000 2.463 533 N HA -0.037 4.703 4.740 0.000 0.000 0.181 533 N C -0.519 175.005 175.510 0.023 0.000 1.078 533 N CA 0.564 53.649 53.050 0.059 0.000 0.902 533 N CB 0.355 38.874 38.487 0.053 0.000 0.970 533 N HN 0.433 nan 8.380 nan 0.000 0.451 534 S N -0.202 115.493 115.700 -0.008 0.000 2.382 534 S HA 0.360 4.830 4.470 0.000 0.000 0.228 534 S C -0.378 174.193 174.600 -0.049 0.000 0.996 534 S CA -0.817 57.364 58.200 -0.032 0.000 1.094 534 S CB -0.078 63.111 63.200 -0.018 0.000 1.209 534 S HN 0.036 nan 8.310 nan 0.000 0.420 535 I N 2.946 123.470 120.570 -0.078 0.000 2.683 535 I HA 0.249 4.419 4.170 0.000 0.000 0.286 535 I C 1.475 177.555 176.117 -0.061 0.000 1.175 535 I CA 0.335 61.586 61.300 -0.081 0.000 1.429 535 I CB 0.248 38.178 38.000 -0.115 0.000 1.371 535 I HN 0.848 nan 8.210 nan 0.000 0.569 536 G N 3.846 112.614 108.800 -0.055 0.000 2.634 536 G HA2 0.302 4.262 3.960 0.000 0.000 0.255 536 G HA3 0.302 4.262 3.960 0.000 0.000 0.255 536 G C 0.974 175.853 174.900 -0.035 0.000 1.205 536 G CA -0.022 45.052 45.100 -0.043 0.000 0.884 536 G HN 0.857 nan 8.290 nan 0.000 0.549 537 G N -1.288 107.497 108.800 -0.024 0.000 2.396 537 G HA2 0.163 4.123 3.960 0.000 0.000 0.214 537 G HA3 0.163 4.123 3.960 0.000 0.000 0.214 537 G C 0.704 175.600 174.900 -0.007 0.000 1.166 537 G CA 1.221 46.316 45.100 -0.009 0.000 0.793 537 G HN 1.283 nan 8.290 nan 0.000 0.533 538 V N -0.757 119.147 119.914 -0.016 0.000 2.277 538 V HA 0.481 4.601 4.120 0.000 0.000 0.269 538 V C -0.404 175.665 176.094 -0.041 0.000 1.036 538 V CA -1.378 60.912 62.300 -0.016 0.000 0.821 538 V CB 0.847 32.666 31.823 -0.008 0.000 1.052 538 V HN 0.084 nan 8.190 nan 0.000 0.462 539 Q N 3.031 122.800 119.800 -0.051 0.000 2.500 539 Q HA 0.411 4.751 4.340 0.000 0.000 0.215 539 Q C -0.183 175.733 176.000 -0.140 0.000 1.062 539 Q CA -0.133 55.614 55.803 -0.093 0.000 0.996 539 Q CB 1.301 29.988 28.738 -0.086 0.000 1.239 539 Q HN 0.798 nan 8.270 nan 0.000 0.578 540 R N 0.693 121.072 120.500 -0.201 0.000 2.472 540 R HA 0.323 4.663 4.340 0.000 0.000 0.294 540 R C -1.450 174.645 176.300 -0.342 0.000 1.243 540 R CA -0.264 55.672 56.100 -0.274 0.000 1.023 540 R CB 0.666 30.803 30.300 -0.270 0.000 1.157 540 R HN 0.300 nan 8.270 nan 0.000 0.530 541 V N 4.193 123.816 119.914 -0.485 0.000 2.389 541 V HA 0.241 4.361 4.120 0.000 0.000 0.264 541 V C 0.284 176.111 176.094 -0.445 0.000 1.049 541 V CA 0.044 62.070 62.300 -0.457 0.000 0.932 541 V CB 1.201 32.669 31.823 -0.593 0.000 1.011 541 V HN 0.644 nan 8.190 nan 0.000 0.475 542 T N 6.280 120.672 114.554 -0.269 0.000 2.885 542 T HA 0.705 5.055 4.350 0.000 0.000 0.285 542 T C -0.196 174.331 174.700 -0.287 0.000 1.019 542 T CA -0.333 61.654 62.100 -0.188 0.000 1.010 542 T CB 1.704 70.556 68.868 -0.027 0.000 1.022 542 T HN 0.432 nan 8.240 nan 0.000 0.466 543 I N 2.661 123.063 120.570 -0.280 0.000 2.641 543 I HA 0.204 4.374 4.170 0.000 0.000 0.275 543 I C 0.262 176.281 176.117 -0.164 0.000 1.129 543 I CA -0.606 60.425 61.300 -0.449 0.000 1.094 543 I CB 1.139 38.792 38.000 -0.578 0.000 1.232 543 I HN 0.559 nan 8.210 nan 0.000 0.503 544 T N 2.385 116.914 114.554 -0.041 0.000 2.813 544 T HA 0.152 4.502 4.350 0.000 0.000 0.297 544 T C -0.107 174.676 174.700 0.137 0.000 1.036 544 T CA -0.032 62.124 62.100 0.094 0.000 1.044 544 T CB 1.714 70.682 68.868 0.167 0.000 0.993 544 T HN 0.459 nan 8.240 nan 0.000 0.535 545 D N -1.205 119.304 120.400 0.181 0.000 2.595 545 D HA 0.639 5.279 4.640 0.000 0.000 0.268 545 D C 1.245 177.669 176.300 0.207 0.000 1.181 545 D CA -0.241 53.862 54.000 0.171 0.000 1.085 545 D CB 0.665 41.590 40.800 0.208 0.000 1.186 545 D HN 0.417 nan 8.370 nan 0.000 0.621 546 A N -0.247 122.650 122.820 0.127 0.000 1.897 546 A HA -0.050 4.270 4.320 0.000 0.000 0.215 546 A C 1.846 179.535 177.584 0.175 0.000 1.181 546 A CA 1.113 53.242 52.037 0.153 0.000 0.620 546 A CB -0.308 18.737 19.000 0.076 0.000 0.821 546 A HN 0.447 nan 8.150 nan 0.000 0.443 547 R N -0.933 119.638 120.500 0.118 0.000 2.335 547 R HA 0.091 4.431 4.340 0.000 0.000 0.223 547 R C -0.500 175.872 176.300 0.119 0.000 0.940 547 R CA -0.195 55.974 56.100 0.116 0.000 1.086 547 R CB 0.142 30.498 30.300 0.094 0.000 1.073 547 R HN 0.268 nan 8.270 nan 0.000 0.504 548 R N 0.915 121.501 120.500 0.144 0.000 2.983 548 R HA -0.163 4.177 4.340 0.000 0.000 0.272 548 R C -0.809 175.548 176.300 0.094 0.000 0.926 548 R CA 0.856 57.026 56.100 0.117 0.000 0.667 548 R CB -1.745 28.600 30.300 0.075 0.000 1.540 548 R HN 0.616 nan 8.270 nan 0.000 0.467 549 R N -2.685 117.888 120.500 0.122 0.000 2.741 549 R HA 0.361 4.701 4.340 0.000 0.000 0.276 549 R C -0.697 175.687 176.300 0.139 0.000 1.028 549 R CA -0.619 55.554 56.100 0.122 0.000 0.865 549 R CB 0.379 30.773 30.300 0.158 0.000 1.268 549 R HN 0.147 nan 8.270 nan 0.000 0.475 550 T N -1.571 113.033 114.554 0.084 0.000 2.930 550 T HA 0.177 4.527 4.350 0.000 0.000 0.306 550 T C 0.188 174.838 174.700 -0.084 0.000 1.045 550 T CA -0.526 61.577 62.100 0.006 0.000 1.134 550 T CB 0.787 69.629 68.868 -0.044 0.000 0.961 550 T HN 0.615 nan 8.240 nan 0.000 0.545 551 C N 6.195 125.410 119.300 -0.141 0.000 2.248 551 C HA 0.483 4.943 4.460 0.000 0.000 0.320 551 C C -1.808 172.948 174.990 -0.389 0.000 1.065 551 C CA -2.044 56.789 59.018 -0.308 0.000 1.558 551 C CB -0.831 26.916 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 -0.467 176.326 177.300 -0.845 0.000 1.366 552 P CA 1.156 63.838 63.100 -0.696 0.000 0.750 552 P CB -0.523 30.685 31.700 -0.821 0.000 1.271 553 Y N -2.294 117.904 120.300 -0.169 0.000 2.698 553 Y HA 0.199 4.749 4.550 0.000 0.000 0.261 553 Y C 0.380 176.274 175.900 -0.010 0.000 1.104 553 Y CA -0.659 57.396 58.100 -0.076 0.000 1.145 553 Y CB 0.752 39.172 38.460 -0.067 0.000 1.191 553 Y HN -0.315 nan 8.280 nan 0.000 0.564 554 V N 1.088 121.052 119.914 0.084 0.000 2.383 554 V HA 0.034 4.154 4.120 0.000 0.000 0.275 554 V C 0.168 176.383 176.094 0.202 0.000 1.036 554 V CA -0.165 62.216 62.300 0.135 0.000 0.889 554 V CB 0.853 32.745 31.823 0.116 0.000 0.985 554 V HN 0.366 nan 8.190 nan 0.000 0.459 555 Y N 3.924 124.244 120.300 0.033 0.000 2.479 555 Y HA 0.355 4.905 4.550 0.000 0.000 0.283 555 Y C 1.052 177.053 175.900 0.168 0.000 1.109 555 Y CA 0.465 58.590 58.100 0.042 0.000 1.239 555 Y CB 0.679 39.053 38.460 -0.143 0.000 1.108 555 Y HN 0.516 nan 8.280 nan 0.000 0.548 556 K N 0.325 120.871 120.400 0.244 0.000 2.513 556 K HA 0.686 5.006 4.320 0.000 0.000 0.251 556 K C -1.780 174.935 176.600 0.192 0.000 0.939 556 K CA -0.386 56.009 56.287 0.179 0.000 0.793 556 K CB 1.746 34.423 32.500 0.294 0.000 1.241 556 K HN -0.072 nan 8.250 nan 0.000 0.431 557 A N 4.514 127.411 122.820 0.129 0.000 3.005 557 A HA 0.478 4.798 4.320 0.000 0.000 0.308 557 A C -1.654 176.131 177.584 0.335 0.000 1.173 557 A CA -0.610 51.608 52.037 0.301 0.000 0.796 557 A CB -0.389 18.786 19.000 0.291 0.000 1.325 557 A HN 0.577 nan 8.150 nan 0.000 0.467 558 L N -0.891 120.496 121.223 0.274 0.000 2.319 558 L HA 1.110 5.450 4.340 0.000 0.000 0.267 558 L C 0.066 177.038 176.870 0.170 0.000 1.011 558 L CA -0.692 54.278 54.840 0.217 0.000 0.818 558 L CB 1.878 44.017 42.059 0.134 0.000 1.316 558 L HN 0.540 nan 8.230 nan 0.000 0.432 559 G N 1.250 110.133 108.800 0.139 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 -1.409 173.537 174.900 0.076 0.000 1.391 559 G CA -0.677 44.459 45.100 0.060 0.000 0.990 559 G HN 0.669 nan 8.290 nan 0.000 0.501 560 I N 1.330 121.926 120.570 0.043 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 -0.046 0.000 0.992 560 I CA -1.053 60.266 61.300 0.032 0.000 1.154 560 I CB 2.157 40.206 38.000 0.083 0.000 1.315 560 I HN 0.051 nan 8.210 nan 0.000 0.448 561 V N 4.601 124.445 119.914 -0.117 0.000 2.487 561 V HA 0.336 4.456 4.120 0.000 0.000 0.298 561 V C -0.109 175.907 176.094 -0.130 0.000 1.028 561 V CA -0.447 61.791 62.300 -0.103 0.000 0.860 561 V CB 1.813 33.578 31.823 -0.097 0.000 0.991 561 V HN 0.751 nan 8.190 nan 0.000 0.427 562 S N 6.569 122.230 115.700 -0.065 0.000 2.328 562 S HA 0.366 4.836 4.470 0.000 0.000 0.204 562 S C -2.374 172.245 174.600 0.032 0.000 1.475 562 S CA -0.938 57.240 58.200 -0.038 0.000 1.148 562 S CB 0.777 63.966 63.200 -0.018 0.000 1.077 562 S HN 0.661 nan 8.310 nan 0.000 0.479 563 P HA 0.179 nan 4.420 nan 0.000 0.269 563 P C -0.443 177.088 177.300 0.386 0.000 1.209 563 P CA -0.201 63.028 63.100 0.216 0.000 0.776 563 P CB 0.604 32.377 31.700 0.123 0.000 0.876 564 R N 0.032 120.739 120.500 0.346 0.000 2.710 564 R HA 0.555 4.895 4.340 0.000 0.000 0.270 564 R C -1.351 174.866 176.300 -0.139 0.000 1.021 564 R CA -1.139 55.024 56.100 0.104 0.000 0.889 564 R CB 0.475 30.795 30.300 0.034 0.000 1.243 564 R HN 0.079 nan 8.270 nan 0.000 0.464 565 V N 3.368 123.055 119.914 -0.379 0.000 2.572 565 V HA 0.086 4.206 4.120 0.000 0.000 0.291 565 V C 1.060 176.971 176.094 -0.305 0.000 1.039 565 V CA -0.010 62.002 62.300 -0.479 0.000 1.055 565 V CB 0.778 32.313 31.823 -0.480 0.000 0.969 565 V HN 0.676 nan 8.190 nan 0.000 0.482 566 L N 3.121 124.115 121.223 -0.383 0.000 2.546 566 L HA 0.322 4.662 4.340 0.000 0.000 0.182 566 L C 0.650 177.393 176.870 -0.212 0.000 1.167 566 L CA 0.485 55.162 54.840 -0.272 0.000 0.845 566 L CB 0.178 42.071 42.059 -0.278 0.000 1.134 566 L HN 0.789 nan 8.230 nan 0.000 0.500 567 S N -0.933 114.603 115.700 -0.274 0.000 2.537 567 S HA 0.461 4.931 4.470 0.000 0.000 0.270 567 S C -0.539 174.075 174.600 0.023 0.000 1.142 567 S CA -0.862 57.308 58.200 -0.050 0.000 0.870 567 S CB 1.700 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 1.962 117.671 115.700 0.015 0.000 2.624 568 S HA 0.617 5.087 4.470 0.000 0.000 0.263 568 S C 0.158 174.801 174.600 0.070 0.000 1.287 568 S CA -0.866 57.356 58.200 0.035 0.000 0.990 568 S CB 0.399 63.602 63.200 0.004 0.000 0.950 568 S HN 0.832 nan 8.310 nan 0.000 0.561 569 R N 0.000 120.535 120.500 0.058 0.000 2.786 569 R HA 0.000 4.340 4.340 0.000 0.000 0.208 569 R CA 0.000 56.127 56.100 0.045 0.000 0.921 569 R CB 0.000 30.326 30.300 0.044 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535