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 3ijq_1_B DATA FIRST_RESID 46 DATA SEQUENCE MKMTFFPYEL KLRHVFTVAT YSRTTTPDVQ VEIEYEGVTG YGEASMPPYL DATA SEQUENCE GETVESVMNF LKKVNLEQFS DPFQLEDILS YVDSLSPKDT AAKAAVDIAL DATA SEQUENCE HDLVGKLLGA PWYKIWGLNK EKTPSTTFTI GIDTPDVVRA KTKECAGLFN DATA SEQUENCE ILKVKLGRDN DKEMIETIRS VTDLPIAVDA NQGWKDRQYA LDMIHWLKEK DATA SEQUENCE GIVMIEQPMP KEQLDDIAWV TQQSPLPVFA DESLQRLGDV AALKGAFTGI DATA SEQUENCE NIKLMKCTGM REAWKMVTLA HALGMRVMVG CMTETSCAIS AASQFSPAVD DATA SEQUENCE FADLDGNLLI SNDRFKGVEV VNGKITLNDL PGIGVMK 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.383 176.300 0.138 0.000 1.140 46 M CA 0.000 55.431 55.300 0.218 0.000 0.988 46 M CB 0.000 32.720 32.600 0.199 0.000 1.302 47 K N 1.804 122.274 120.400 0.115 0.000 2.221 47 K HA 0.775 5.097 4.320 0.003 0.000 0.258 47 K C -1.396 175.264 176.600 0.099 0.000 0.944 47 K CA -0.572 55.772 56.287 0.095 0.000 0.823 47 K CB 2.834 35.375 32.500 0.068 0.000 1.113 47 K HN 0.827 nan 8.250 nan 0.000 0.431 48 M N 2.321 121.998 119.600 0.130 0.000 2.383 48 M HA 0.327 4.808 4.480 0.003 0.000 0.325 48 M C -0.949 175.474 176.300 0.204 0.000 1.092 48 M CA -0.198 55.207 55.300 0.176 0.000 0.961 48 M CB 1.684 34.414 32.600 0.216 0.000 1.672 48 M HN 0.745 nan 8.290 nan 0.000 0.438 49 T N 1.298 115.964 114.554 0.187 0.000 2.916 49 T HA 0.872 5.223 4.350 0.003 0.000 0.292 49 T C -0.941 173.874 174.700 0.192 0.000 1.055 49 T CA -0.687 61.433 62.100 0.032 0.000 1.009 49 T CB 1.529 70.415 68.868 0.031 0.000 1.118 49 T HN 0.641 nan 8.240 nan 0.000 0.497 50 F N -0.158 119.859 119.950 0.111 0.000 2.665 50 F HA 0.811 5.340 4.527 0.002 0.000 0.308 50 F C -1.736 174.143 175.800 0.130 0.000 1.112 50 F CA -1.968 56.043 58.000 0.019 0.000 0.972 50 F CB 1.181 40.182 39.000 0.002 0.000 1.295 50 F HN 0.820 nan 8.300 nan 0.000 0.440 51 F N -0.839 119.246 119.950 0.226 0.000 2.641 51 F HA 0.888 5.416 4.527 0.003 0.000 0.308 51 F C -3.447 172.468 175.800 0.191 0.000 1.105 51 F CA -3.163 54.931 58.000 0.157 0.000 0.964 51 F CB 1.401 40.452 39.000 0.085 0.000 1.294 51 F HN 0.192 nan 8.300 nan 0.000 0.442 52 P HA 0.115 nan 4.420 nan 0.000 0.268 52 P C -1.600 175.942 177.300 0.404 0.000 1.205 52 P CA 0.450 63.709 63.100 0.265 0.000 0.771 52 P CB 0.175 31.989 31.700 0.190 0.000 0.858 53 Y N 1.533 121.916 120.300 0.138 0.000 2.484 53 Y HA 0.212 4.763 4.550 0.003 0.000 0.348 53 Y C -0.040 175.901 175.900 0.068 0.000 1.103 53 Y CA -0.889 57.301 58.100 0.151 0.000 1.317 53 Y CB 0.795 39.346 38.460 0.152 0.000 1.096 53 Y HN 0.310 nan 8.280 nan 0.000 0.568 54 E N 5.210 125.297 120.200 -0.188 0.000 2.415 54 E HA 0.222 4.574 4.350 0.003 0.000 0.263 54 E C -0.945 175.491 176.600 -0.273 0.000 0.995 54 E CA -0.195 56.103 56.400 -0.170 0.000 0.915 54 E CB 0.637 30.261 29.700 -0.126 0.000 0.951 54 E HN 0.692 nan 8.360 nan 0.000 0.449 55 L N 4.763 125.906 121.223 -0.134 0.000 2.305 55 L HA 0.304 4.646 4.340 0.003 0.000 0.281 55 L C 0.124 176.933 176.870 -0.102 0.000 1.085 55 L CA -0.781 53.997 54.840 -0.103 0.000 0.813 55 L CB 0.840 42.878 42.059 -0.036 0.000 1.157 55 L HN 0.369 nan 8.230 nan 0.000 0.436 56 K N 5.187 125.529 120.400 -0.096 0.000 2.253 56 K HA 0.492 4.813 4.320 0.003 0.000 0.277 56 K C -0.476 176.088 176.600 -0.060 0.000 1.053 56 K CA -0.372 55.870 56.287 -0.076 0.000 0.892 56 K CB 1.519 33.973 32.500 -0.077 0.000 1.102 56 K HN 0.490 nan 8.250 nan 0.000 0.469 57 L N 3.438 124.628 121.223 -0.055 0.000 2.371 57 L HA 0.316 4.657 4.340 0.003 0.000 0.272 57 L C 1.765 178.588 176.870 -0.079 0.000 1.124 57 L CA -0.451 54.359 54.840 -0.049 0.000 0.816 57 L CB 0.654 42.703 42.059 -0.017 0.000 1.129 57 L HN 0.488 nan 8.230 nan 0.000 0.448 58 R N 0.616 121.044 120.500 -0.120 0.000 2.092 58 R HA 0.009 4.350 4.340 0.003 0.000 0.231 58 R C 0.075 175.957 176.300 -0.698 0.000 1.119 58 R CA 0.936 56.813 56.100 -0.372 0.000 0.970 58 R CB -0.048 30.044 30.300 -0.346 0.000 0.864 58 R HN 0.565 nan 8.270 nan 0.000 0.440 59 H N -1.856 117.267 119.070 0.089 0.000 2.985 59 H HA 0.179 4.737 4.556 0.002 0.000 0.360 59 H C -0.636 174.761 175.328 0.114 0.000 1.221 59 H CA -1.062 55.040 56.048 0.091 0.000 1.121 59 H CB 1.153 30.971 29.762 0.093 0.000 1.854 59 H HN -0.255 nan 8.280 nan 0.000 0.551 60 V N 1.960 122.006 119.914 0.220 0.000 2.644 60 V HA -0.175 3.947 4.120 0.003 0.000 0.305 60 V C 0.002 176.224 176.094 0.214 0.000 1.053 60 V CA 0.900 63.303 62.300 0.171 0.000 1.186 60 V CB -0.713 31.176 31.823 0.111 0.000 0.895 60 V HN 0.475 nan 8.190 nan 0.000 0.490 61 F N 4.374 124.357 119.950 0.055 0.000 2.449 61 F HA 0.549 5.077 4.527 0.002 0.000 0.342 61 F C 0.313 176.142 175.800 0.048 0.000 1.127 61 F CA -0.194 57.830 58.000 0.041 0.000 0.975 61 F CB 1.627 40.651 39.000 0.041 0.000 1.146 61 F HN 0.481 nan 8.300 nan 0.000 0.444 62 T N 5.624 119.907 114.554 -0.452 0.000 2.823 62 T HA 0.642 4.994 4.350 0.003 0.000 0.279 62 T C -1.102 173.364 174.700 -0.390 0.000 0.998 62 T CA -0.598 61.331 62.100 -0.286 0.000 0.994 62 T CB 1.636 70.388 68.868 -0.194 0.000 0.960 62 T HN 0.326 nan 8.240 nan 0.000 0.448 63 V N 2.718 122.526 119.914 -0.176 0.000 2.462 63 V HA 0.653 4.775 4.120 0.003 0.000 0.288 63 V C 0.679 176.634 176.094 -0.232 0.000 1.020 63 V CA 0.001 62.190 62.300 -0.186 0.000 0.857 63 V CB 0.235 32.002 31.823 -0.094 0.000 1.013 63 V HN 1.279 nan 8.190 nan 0.000 0.431 64 A N 5.039 127.712 122.820 -0.246 0.000 5.059 64 A HA -0.297 4.025 4.320 0.003 0.000 0.321 64 A C 1.467 178.862 177.584 -0.315 0.000 1.900 64 A CA 2.120 53.988 52.037 -0.283 0.000 0.710 64 A CB -1.893 16.893 19.000 -0.356 0.000 1.348 64 A HN 1.858 nan 8.150 nan 0.000 0.374 65 T N -4.065 110.166 114.554 -0.537 0.000 3.174 65 T HA 0.615 4.966 4.350 0.003 0.000 0.269 65 T C -0.103 174.318 174.700 -0.465 0.000 1.017 65 T CA 0.641 62.453 62.100 -0.480 0.000 0.899 65 T CB -0.148 68.432 68.868 -0.480 0.000 1.077 65 T HN 0.797 nan 8.240 nan 0.000 0.552 66 Y N 0.900 121.144 120.300 -0.093 0.000 2.509 66 Y HA 0.757 5.308 4.550 0.002 0.000 0.341 66 Y C 0.277 176.171 175.900 -0.009 0.000 1.038 66 Y CA -1.678 56.399 58.100 -0.037 0.000 1.089 66 Y CB 2.139 40.582 38.460 -0.027 0.000 1.241 66 Y HN 0.057 nan 8.280 nan 0.000 0.468 67 S N 1.905 117.734 115.700 0.216 0.000 2.541 67 S HA 0.852 5.323 4.470 0.003 0.000 0.271 67 S C -1.156 173.545 174.600 0.169 0.000 1.133 67 S CA -1.240 57.052 58.200 0.153 0.000 0.876 67 S CB 2.566 65.819 63.200 0.087 0.000 1.105 67 S HN 0.749 nan 8.310 nan 0.000 0.470 68 R N -0.995 119.618 120.500 0.189 0.000 2.716 68 R HA 0.695 5.037 4.340 0.003 0.000 0.271 68 R C -0.489 175.897 176.300 0.144 0.000 1.028 68 R CA -0.936 55.253 56.100 0.149 0.000 0.883 68 R CB 0.651 31.037 30.300 0.143 0.000 1.250 68 R HN 0.601 nan 8.270 nan 0.000 0.465 69 T N -3.039 111.566 114.554 0.085 0.000 3.091 69 T HA 0.199 4.551 4.350 0.003 0.000 0.277 69 T C 0.195 174.904 174.700 0.014 0.000 0.996 69 T CA 0.443 62.579 62.100 0.059 0.000 0.897 69 T CB 0.099 68.993 68.868 0.043 0.000 1.109 69 T HN 0.812 nan 8.240 nan 0.000 0.534 70 T N -1.124 113.434 114.554 0.007 0.000 2.843 70 T HA 0.673 5.025 4.350 0.003 0.000 0.302 70 T C -1.329 173.349 174.700 -0.037 0.000 1.232 70 T CA -0.641 61.441 62.100 -0.029 0.000 1.009 70 T CB 2.082 70.931 68.868 -0.032 0.000 1.254 70 T HN -0.021 nan 8.240 nan 0.000 0.504 71 T N 2.737 117.254 114.554 -0.060 0.000 3.143 71 T HA 0.534 4.885 4.350 0.003 0.000 0.312 71 T C -3.004 171.660 174.700 -0.059 0.000 0.986 71 T CA -0.865 61.193 62.100 -0.070 0.000 1.024 71 T CB 1.656 70.461 68.868 -0.105 0.000 1.030 71 T HN 0.452 nan 8.240 nan 0.000 0.448 72 P HA 0.261 nan 4.420 nan 0.000 0.266 72 P C -0.628 176.657 177.300 -0.026 0.000 1.195 72 P CA 0.091 63.169 63.100 -0.036 0.000 0.768 72 P CB 0.579 32.255 31.700 -0.039 0.000 0.838 73 D N 1.600 122.006 120.400 0.011 0.000 2.717 73 D HA 0.311 4.952 4.640 0.003 0.000 0.223 73 D C -1.780 174.562 176.300 0.070 0.000 1.240 73 D CA -0.356 53.666 54.000 0.037 0.000 0.801 73 D CB 2.214 43.061 40.800 0.078 0.000 1.556 73 D HN -0.037 nan 8.370 nan 0.000 0.462 74 V N 3.020 122.955 119.914 0.035 0.000 2.540 74 V HA 0.329 4.451 4.120 0.003 0.000 0.302 74 V C -0.282 175.769 176.094 -0.072 0.000 1.035 74 V CA -0.767 61.537 62.300 0.007 0.000 0.873 74 V CB 1.802 33.636 31.823 0.017 0.000 0.992 74 V HN 0.461 nan 8.190 nan 0.000 0.428 75 Q N 3.133 122.771 119.800 -0.271 0.000 2.257 75 Q HA 0.613 4.955 4.340 0.003 0.000 0.255 75 Q C -0.798 175.011 176.000 -0.317 0.000 0.920 75 Q CA -0.293 55.292 55.803 -0.363 0.000 0.927 75 Q CB 2.340 30.675 28.738 -0.672 0.000 1.229 75 Q HN 0.548 nan 8.270 nan 0.000 0.433 76 V N 2.037 121.909 119.914 -0.070 0.000 2.715 76 V HA 0.495 4.617 4.120 0.003 0.000 0.310 76 V C -0.286 175.868 176.094 0.099 0.000 1.054 76 V CA -0.729 61.598 62.300 0.044 0.000 0.928 76 V CB 2.296 34.149 31.823 0.051 0.000 1.007 76 V HN 0.709 nan 8.190 nan 0.000 0.437 77 E N 3.052 123.318 120.200 0.112 0.000 2.314 77 E HA 0.650 5.002 4.350 0.003 0.000 0.272 77 E C -1.578 175.045 176.600 0.038 0.000 0.884 77 E CA -0.648 55.781 56.400 0.048 0.000 0.753 77 E CB 3.004 32.752 29.700 0.080 0.000 1.213 77 E HN 0.532 nan 8.360 nan 0.000 0.432 78 I N 2.248 122.799 120.570 -0.031 0.000 2.468 78 I HA 0.196 4.367 4.170 0.003 0.000 0.284 78 I C -0.352 175.758 176.117 -0.012 0.000 1.038 78 I CA -0.597 60.704 61.300 0.002 0.000 1.083 78 I CB 1.579 39.571 38.000 -0.013 0.000 1.223 78 I HN 0.378 nan 8.210 nan 0.000 0.443 79 E N 6.658 126.876 120.200 0.031 0.000 2.277 79 E HA 0.317 4.668 4.350 0.003 0.000 0.274 79 E C -2.018 174.669 176.600 0.145 0.000 1.022 79 E CA -0.401 56.027 56.400 0.046 0.000 0.853 79 E CB 2.331 32.047 29.700 0.028 0.000 1.086 79 E HN 0.498 nan 8.360 nan 0.000 0.397 80 Y N 2.463 122.747 120.300 -0.027 0.000 2.299 80 Y HA 0.113 4.664 4.550 0.002 0.000 0.318 80 Y C -0.753 175.144 175.900 -0.006 0.000 1.205 80 Y CA -0.473 57.620 58.100 -0.012 0.000 1.106 80 Y CB 0.707 39.156 38.460 -0.020 0.000 1.246 80 Y HN 0.781 nan 8.280 nan 0.000 0.415 81 E N 4.365 124.277 120.200 -0.480 0.000 2.238 81 E HA -0.291 4.061 4.350 0.003 0.000 0.219 81 E C 1.119 177.618 176.600 -0.167 0.000 1.275 81 E CA 1.220 57.379 56.400 -0.401 0.000 0.714 81 E CB -1.390 27.931 29.700 -0.631 0.000 1.154 81 E HN 1.464 nan 8.360 nan 0.000 0.363 82 G N -1.709 107.037 108.800 -0.091 0.000 2.205 82 G HA2 -0.358 3.603 3.960 0.003 0.000 0.261 82 G HA3 -0.358 3.603 3.960 0.003 0.000 0.261 82 G C 0.398 175.292 174.900 -0.010 0.000 0.980 82 G CA 0.231 45.307 45.100 -0.039 0.000 0.632 82 G HN 0.364 nan 8.290 nan 0.000 0.533 83 V N 1.130 121.050 119.914 0.010 0.000 2.532 83 V HA 0.726 4.848 4.120 0.003 0.000 0.295 83 V C 0.384 176.476 176.094 -0.003 0.000 1.041 83 V CA 0.065 62.381 62.300 0.026 0.000 0.926 83 V CB 1.814 33.680 31.823 0.073 0.000 0.992 83 V HN 0.266 nan 8.190 nan 0.000 0.457 84 T N 2.985 117.497 114.554 -0.070 0.000 2.812 84 T HA 0.619 4.971 4.350 0.003 0.000 0.282 84 T C 0.167 174.665 174.700 -0.336 0.000 0.990 84 T CA -0.398 61.578 62.100 -0.207 0.000 0.960 84 T CB 1.544 70.235 68.868 -0.295 0.000 0.948 84 T HN 0.981 nan 8.240 nan 0.000 0.438 85 G N 1.899 110.516 108.800 -0.305 0.000 2.379 85 G HA2 0.603 4.564 3.960 0.003 0.000 0.327 85 G HA3 0.603 4.564 3.960 0.003 0.000 0.327 85 G C -1.425 173.277 174.900 -0.329 0.000 1.145 85 G CA -0.465 44.485 45.100 -0.249 0.000 0.905 85 G HN 0.591 nan 8.290 nan 0.000 0.466 86 Y N 0.648 120.929 120.300 -0.032 0.000 2.342 86 Y HA 0.618 5.170 4.550 0.003 0.000 0.334 86 Y C 0.926 176.761 175.900 -0.108 0.000 1.067 86 Y CA -0.186 57.882 58.100 -0.053 0.000 1.128 86 Y CB 2.330 40.703 38.460 -0.145 0.000 1.200 86 Y HN 0.710 nan 8.280 nan 0.000 0.464 87 G N 1.317 110.170 108.800 0.088 0.000 2.630 87 G HA2 0.669 4.630 3.960 0.003 0.000 0.296 87 G HA3 0.669 4.630 3.960 0.003 0.000 0.296 87 G C -1.780 173.126 174.900 0.010 0.000 1.285 87 G CA -0.754 44.354 45.100 0.014 0.000 0.958 87 G HN 0.543 nan 8.290 nan 0.000 0.479 88 E N -1.188 119.001 120.200 -0.019 0.000 2.380 88 E HA 0.561 4.913 4.350 0.003 0.000 0.281 88 E C -1.564 175.016 176.600 -0.033 0.000 0.999 88 E CA -0.942 55.447 56.400 -0.018 0.000 0.800 88 E CB 2.101 31.797 29.700 -0.006 0.000 1.228 88 E HN 0.873 nan 8.360 nan 0.000 0.436 89 A N 2.156 124.956 122.820 -0.033 0.000 2.356 89 A HA 0.632 4.953 4.320 0.003 0.000 0.310 89 A C -1.090 176.469 177.584 -0.041 0.000 1.075 89 A CA -0.488 51.518 52.037 -0.051 0.000 0.746 89 A CB 1.948 20.909 19.000 -0.065 0.000 1.221 89 A HN 0.320 nan 8.150 nan 0.000 0.443 90 S N 1.694 117.360 115.700 -0.058 0.000 2.482 90 S HA 0.712 5.183 4.470 0.003 0.000 0.303 90 S C -0.794 173.747 174.600 -0.098 0.000 1.091 90 S CA -0.485 57.677 58.200 -0.063 0.000 1.057 90 S CB 0.388 63.549 63.200 -0.065 0.000 1.031 90 S HN 0.520 nan 8.310 nan 0.000 0.485 91 M N 5.539 125.075 119.600 -0.107 0.000 2.066 91 M HA 0.383 4.864 4.480 0.003 0.000 0.264 91 M C -2.689 173.493 176.300 -0.197 0.000 0.886 91 M CA -1.654 53.559 55.300 -0.146 0.000 0.810 91 M CB 1.225 33.756 32.600 -0.116 0.000 1.451 91 M HN 0.298 nan 8.290 nan 0.000 0.373 92 P HA 0.035 nan 4.420 nan 0.000 0.262 92 P C -1.896 175.142 177.300 -0.437 0.000 1.182 92 P CA -0.628 62.238 63.100 -0.390 0.000 0.761 92 P CB 0.294 31.599 31.700 -0.658 0.000 0.795 93 P HA -0.249 nan 4.420 nan 0.000 0.217 93 P C 1.168 178.332 177.300 -0.227 0.000 1.162 93 P CA 1.674 64.660 63.100 -0.189 0.000 0.901 93 P CB -0.668 30.970 31.700 -0.102 0.000 0.793 94 Y N -1.488 118.680 120.300 -0.219 0.000 2.556 94 Y HA -0.033 4.519 4.550 0.002 0.000 0.290 94 Y C 1.588 177.422 175.900 -0.110 0.000 1.149 94 Y CA 0.541 58.487 58.100 -0.257 0.000 1.329 94 Y CB -1.744 36.474 38.460 -0.403 0.000 0.975 94 Y HN -0.073 nan 8.280 nan 0.000 0.561 95 L N 0.428 121.415 121.223 -0.394 0.000 2.591 95 L HA 0.262 4.604 4.340 0.003 0.000 0.228 95 L C 1.899 178.699 176.870 -0.116 0.000 1.133 95 L CA 0.742 55.454 54.840 -0.213 0.000 0.880 95 L CB -0.318 41.551 42.059 -0.316 0.000 1.033 95 L HN 0.660 nan 8.230 nan 0.000 0.450 96 G N -0.188 108.549 108.800 -0.106 0.000 2.234 96 G HA2 -0.228 3.734 3.960 0.003 0.000 0.235 96 G HA3 -0.228 3.734 3.960 0.003 0.000 0.235 96 G C 0.211 175.062 174.900 -0.081 0.000 0.997 96 G CA -0.223 44.833 45.100 -0.073 0.000 0.623 96 G HN 0.417 nan 8.290 nan 0.000 0.514 97 E N 0.552 120.689 120.200 -0.106 0.000 2.232 97 E HA 0.665 5.016 4.350 0.003 0.000 0.265 97 E C 0.358 176.908 176.600 -0.083 0.000 1.001 97 E CA 0.056 56.399 56.400 -0.095 0.000 0.870 97 E CB 1.641 31.271 29.700 -0.117 0.000 1.175 97 E HN 0.464 nan 8.360 nan 0.000 0.407 98 T N -3.360 111.160 114.554 -0.057 0.000 2.787 98 T HA 0.199 4.550 4.350 0.003 0.000 0.297 98 T C 0.853 175.543 174.700 -0.017 0.000 1.221 98 T CA -0.783 61.294 62.100 -0.039 0.000 1.006 98 T CB 0.730 69.583 68.868 -0.025 0.000 1.328 98 T HN 0.101 nan 8.240 nan 0.000 0.509 99 V N 0.929 120.842 119.914 -0.000 0.000 2.282 99 V HA -0.172 3.949 4.120 0.003 0.000 0.249 99 V C 2.773 178.893 176.094 0.042 0.000 1.057 99 V CA 2.685 65.002 62.300 0.028 0.000 1.032 99 V CB -0.990 30.858 31.823 0.040 0.000 0.645 99 V HN 1.060 nan 8.190 nan 0.000 0.447 100 E N 0.819 121.040 120.200 0.035 0.000 2.023 100 E HA -0.276 4.075 4.350 0.003 0.000 0.196 100 E C 2.386 179.013 176.600 0.044 0.000 1.003 100 E CA 2.166 58.593 56.400 0.043 0.000 0.809 100 E CB -0.289 29.430 29.700 0.032 0.000 0.755 100 E HN 0.715 nan 8.360 nan 0.000 0.449 101 S N 0.094 115.809 115.700 0.025 0.000 2.353 101 S HA -0.178 4.294 4.470 0.003 0.000 0.222 101 S C 2.171 176.799 174.600 0.047 0.000 1.035 101 S CA 1.668 59.885 58.200 0.028 0.000 1.025 101 S CB -0.913 62.285 63.200 -0.004 0.000 0.902 101 S HN 0.210 nan 8.310 nan 0.000 0.440 102 V N 2.188 122.111 119.914 0.016 0.000 2.295 102 V HA -0.161 3.960 4.120 0.003 0.000 0.246 102 V C 2.834 178.943 176.094 0.024 0.000 1.049 102 V CA 2.030 64.336 62.300 0.011 0.000 1.024 102 V CB -0.825 30.982 31.823 -0.027 0.000 0.648 102 V HN 0.462 nan 8.190 nan 0.000 0.447 103 M N 0.139 119.770 119.600 0.053 0.000 2.117 103 M HA -0.143 4.338 4.480 0.003 0.000 0.262 103 M C 2.103 178.449 176.300 0.077 0.000 1.065 103 M CA 1.618 56.980 55.300 0.104 0.000 1.114 103 M CB -1.581 31.132 32.600 0.188 0.000 1.361 103 M HN 0.412 nan 8.290 nan 0.000 0.408 104 N N 0.183 118.929 118.700 0.076 0.000 2.084 104 N HA -0.142 4.599 4.740 0.003 0.000 0.190 104 N C 1.579 177.100 175.510 0.018 0.000 1.030 104 N CA 1.072 54.158 53.050 0.061 0.000 0.849 104 N CB -0.672 37.852 38.487 0.063 0.000 1.012 104 N HN 0.285 nan 8.380 nan 0.000 0.423 105 F N 1.686 121.581 119.950 -0.091 0.000 2.095 105 F HA -0.053 4.475 4.527 0.002 0.000 0.298 105 F C 2.002 177.688 175.800 -0.189 0.000 1.104 105 F CA 1.149 59.075 58.000 -0.123 0.000 1.232 105 F CB -0.337 38.584 39.000 -0.132 0.000 0.987 105 F HN -0.051 nan 8.300 nan 0.000 0.475 106 L N 0.053 121.128 121.223 -0.248 0.000 2.265 106 L HA -0.216 4.125 4.340 0.003 0.000 0.215 106 L C 2.202 178.777 176.870 -0.491 0.000 1.117 106 L CA 1.303 55.778 54.840 -0.608 0.000 0.782 106 L CB -0.648 40.623 42.059 -1.313 0.000 0.914 106 L HN 0.129 nan 8.230 nan 0.000 0.441 107 K N 0.172 120.451 120.400 -0.202 0.000 2.288 107 K HA -0.113 4.209 4.320 0.003 0.000 0.201 107 K C 1.739 178.315 176.600 -0.041 0.000 1.048 107 K CA 0.847 57.177 56.287 0.071 0.000 0.956 107 K CB 0.066 32.639 32.500 0.122 0.000 0.746 107 K HN 0.227 nan 8.250 nan 0.000 0.461 108 K N 0.555 120.829 120.400 -0.209 0.000 2.444 108 K HA 0.071 4.392 4.320 0.003 0.000 0.193 108 K C -0.244 176.216 176.600 -0.233 0.000 1.024 108 K CA 0.063 56.211 56.287 -0.232 0.000 1.077 108 K CB 0.663 32.957 32.500 -0.343 0.000 0.833 108 K HN -0.124 nan 8.250 nan 0.000 0.517 109 V N 2.590 122.365 119.914 -0.231 0.000 2.406 109 V HA 0.091 4.213 4.120 0.003 0.000 0.272 109 V C -0.217 175.949 176.094 0.120 0.000 1.043 109 V CA -0.937 61.315 62.300 -0.080 0.000 0.915 109 V CB 1.096 32.841 31.823 -0.130 0.000 0.988 109 V HN 0.201 nan 8.190 nan 0.000 0.466 110 N N 5.153 124.019 118.700 0.277 0.000 2.501 110 N HA 0.370 5.112 4.740 0.003 0.000 0.245 110 N C 0.148 175.795 175.510 0.229 0.000 0.974 110 N CA -0.324 52.830 53.050 0.173 0.000 0.941 110 N CB 1.541 40.063 38.487 0.058 0.000 1.122 110 N HN 0.642 nan 8.380 nan 0.000 0.507 111 L N 2.267 123.623 121.223 0.221 0.000 2.556 111 L HA 0.188 4.530 4.340 0.003 0.000 0.226 111 L C 1.232 178.213 176.870 0.185 0.000 1.089 111 L CA 0.159 55.191 54.840 0.320 0.000 0.864 111 L CB 0.250 42.453 42.059 0.241 0.000 1.067 111 L HN 0.390 nan 8.230 nan 0.000 0.477 112 E N 0.840 121.086 120.200 0.077 0.000 2.265 112 E HA -0.245 4.107 4.350 0.003 0.000 0.196 112 E C 2.003 178.568 176.600 -0.058 0.000 0.996 112 E CA 0.920 57.339 56.400 0.032 0.000 0.832 112 E CB -0.067 29.643 29.700 0.017 0.000 0.756 112 E HN 0.553 nan 8.360 nan 0.000 0.491 113 Q N -0.526 119.149 119.800 -0.208 0.000 2.488 113 Q HA -0.045 4.296 4.340 0.003 0.000 0.211 113 Q C -0.385 175.274 176.000 -0.568 0.000 0.967 113 Q CA 0.488 56.031 55.803 -0.434 0.000 0.926 113 Q CB 0.005 28.342 28.738 -0.668 0.000 0.992 113 Q HN 0.120 nan 8.270 nan 0.000 0.506 114 F N 1.559 121.479 119.950 -0.050 0.000 2.411 114 F HA 0.260 4.789 4.527 0.002 0.000 0.352 114 F C 0.979 176.780 175.800 0.001 0.000 1.123 114 F CA -0.929 57.048 58.000 -0.039 0.000 1.044 114 F CB 1.951 40.921 39.000 -0.050 0.000 1.135 114 F HN 0.062 nan 8.300 nan 0.000 0.461 115 S N -0.423 115.386 115.700 0.182 0.000 2.503 115 S HA 0.057 4.529 4.470 0.003 0.000 0.215 115 S C 0.076 174.779 174.600 0.172 0.000 1.003 115 S CA 0.010 58.312 58.200 0.170 0.000 0.910 115 S CB -0.042 63.233 63.200 0.125 0.000 0.790 115 S HN 0.537 nan 8.310 nan 0.000 0.514 116 D N 2.441 122.915 120.400 0.123 0.000 2.446 116 D HA 0.377 5.018 4.640 0.003 0.000 0.251 116 D C -1.761 174.508 176.300 -0.051 0.000 1.137 116 D CA -2.376 51.665 54.000 0.068 0.000 0.890 116 D CB 1.962 42.836 40.800 0.122 0.000 1.071 116 D HN 0.008 nan 8.370 nan 0.000 0.528 117 P HA -0.124 nan 4.420 nan 0.000 0.223 117 P C 1.196 178.275 177.300 -0.368 0.000 1.144 117 P CA 0.554 63.406 63.100 -0.414 0.000 0.783 117 P CB 0.012 31.278 31.700 -0.724 0.000 0.771 118 F N -0.189 119.660 119.950 -0.168 0.000 2.604 118 F HA 0.029 4.558 4.527 0.003 0.000 0.298 118 F C 1.739 177.490 175.800 -0.082 0.000 1.131 118 F CA 0.724 58.666 58.000 -0.098 0.000 1.457 118 F CB -0.684 38.281 39.000 -0.058 0.000 1.095 118 F HN -0.087 nan 8.300 nan 0.000 0.574 119 Q N 0.926 120.743 119.800 0.029 0.000 3.254 119 Q HA 0.133 4.474 4.340 0.003 0.000 0.315 119 Q C 1.323 177.252 176.000 -0.117 0.000 1.405 119 Q CA -0.113 55.680 55.803 -0.016 0.000 0.966 119 Q CB -0.211 28.518 28.738 -0.014 0.000 1.706 119 Q HN 0.489 nan 8.270 nan 0.000 0.525 120 L N -0.094 121.070 121.223 -0.100 0.000 2.201 120 L HA -0.168 4.174 4.340 0.003 0.000 0.212 120 L C 2.052 178.868 176.870 -0.091 0.000 1.105 120 L CA 0.788 55.535 54.840 -0.156 0.000 0.775 120 L CB -0.101 41.839 42.059 -0.200 0.000 0.913 120 L HN 0.459 nan 8.230 nan 0.000 0.440 121 E N 0.887 121.070 120.200 -0.029 0.000 2.028 121 E HA -0.216 4.136 4.350 0.003 0.000 0.191 121 E C 1.693 178.284 176.600 -0.015 0.000 0.988 121 E CA 1.672 58.073 56.400 0.001 0.000 0.799 121 E CB -0.017 29.703 29.700 0.033 0.000 0.755 121 E HN 0.294 nan 8.360 nan 0.000 0.447 122 D N -0.201 120.182 120.400 -0.028 0.000 2.117 122 D HA -0.101 4.540 4.640 0.003 0.000 0.198 122 D C 2.072 178.316 176.300 -0.094 0.000 0.982 122 D CA 1.121 55.112 54.000 -0.014 0.000 0.828 122 D CB -0.190 40.622 40.800 0.019 0.000 0.967 122 D HN 0.283 nan 8.370 nan 0.000 0.464 123 I N 0.282 120.663 120.570 -0.314 0.000 2.179 123 I HA -0.216 3.955 4.170 0.003 0.000 0.242 123 I C 2.199 178.224 176.117 -0.153 0.000 1.088 123 I CA 0.807 61.788 61.300 -0.531 0.000 1.357 123 I CB -0.144 37.443 38.000 -0.689 0.000 1.051 123 I HN -0.017 nan 8.210 nan 0.000 0.409 124 L N -0.397 120.759 121.223 -0.110 0.000 2.291 124 L HA -0.116 4.225 4.340 0.003 0.000 0.214 124 L C 2.621 179.489 176.870 -0.004 0.000 1.120 124 L CA 0.701 55.514 54.840 -0.045 0.000 0.799 124 L CB -0.427 41.608 42.059 -0.040 0.000 0.925 124 L HN 0.223 nan 8.230 nan 0.000 0.446 125 S N -0.495 115.217 115.700 0.021 0.000 2.387 125 S HA -0.214 4.257 4.470 0.003 0.000 0.226 125 S C 2.065 176.720 174.600 0.092 0.000 1.026 125 S CA 0.823 59.053 58.200 0.049 0.000 0.972 125 S CB -0.222 63.014 63.200 0.060 0.000 0.814 125 S HN 0.532 nan 8.310 nan 0.000 0.477 126 Y N 2.135 122.454 120.300 0.030 0.000 2.163 126 Y HA -0.026 4.526 4.550 0.003 0.000 0.288 126 Y C 2.079 178.028 175.900 0.081 0.000 1.136 126 Y CA 1.551 59.703 58.100 0.086 0.000 1.147 126 Y CB -0.885 37.690 38.460 0.192 0.000 0.987 126 Y HN 0.092 nan 8.280 nan 0.000 0.509 127 V N 1.047 120.795 119.914 -0.277 0.000 2.287 127 V HA -0.318 3.804 4.120 0.003 0.000 0.248 127 V C 2.197 178.250 176.094 -0.069 0.000 1.053 127 V CA 2.431 64.566 62.300 -0.276 0.000 1.027 127 V CB -0.865 30.932 31.823 -0.044 0.000 0.646 127 V HN 0.443 nan 8.190 nan 0.000 0.447 128 D N 0.230 120.612 120.400 -0.029 0.000 2.149 128 D HA -0.161 4.481 4.640 0.003 0.000 0.198 128 D C 2.304 178.606 176.300 0.003 0.000 0.990 128 D CA 1.595 55.593 54.000 -0.003 0.000 0.839 128 D CB -0.135 40.658 40.800 -0.012 0.000 0.948 128 D HN 0.563 nan 8.370 nan 0.000 0.460 129 S N -0.589 115.097 115.700 -0.023 0.000 2.447 129 S HA -0.089 4.383 4.470 0.003 0.000 0.233 129 S C 2.163 176.754 174.600 -0.015 0.000 1.006 129 S CA 0.358 58.555 58.200 -0.005 0.000 0.957 129 S CB -0.659 62.558 63.200 0.028 0.000 0.773 129 S HN 0.371 nan 8.310 nan 0.000 0.507 130 L N 1.836 123.018 121.223 -0.068 0.000 2.450 130 L HA 0.078 4.420 4.340 0.003 0.000 0.224 130 L C 0.984 177.904 176.870 0.083 0.000 1.149 130 L CA 0.635 55.435 54.840 -0.066 0.000 0.816 130 L CB -0.655 41.231 42.059 -0.288 0.000 0.932 130 L HN 0.650 nan 8.230 nan 0.000 0.449 131 S N -3.630 112.157 115.700 0.146 0.000 2.597 131 S HA 0.290 4.761 4.470 0.003 0.000 0.274 131 S C -2.436 172.192 174.600 0.048 0.000 1.132 131 S CA -0.951 57.324 58.200 0.126 0.000 0.835 131 S CB 1.485 64.827 63.200 0.237 0.000 1.092 131 S HN -0.237 nan 8.310 nan 0.000 0.457 132 P HA 0.124 nan 4.420 nan 0.000 0.225 132 P C 0.281 177.555 177.300 -0.043 0.000 1.156 132 P CA 0.834 63.928 63.100 -0.010 0.000 0.787 132 P CB 0.205 31.901 31.700 -0.005 0.000 0.802 133 K N -1.268 119.089 120.400 -0.072 0.000 2.769 133 K HA 0.158 4.480 4.320 0.003 0.000 0.313 133 K C -0.285 176.170 176.600 -0.241 0.000 0.981 133 K CA -0.566 55.647 56.287 -0.123 0.000 1.048 133 K CB 0.071 32.515 32.500 -0.094 0.000 3.495 133 K HN -0.307 nan 8.250 nan 0.000 1.181 134 D N 1.883 122.126 120.400 -0.262 0.000 2.751 134 D HA -0.158 4.484 4.640 0.003 0.000 0.233 134 D C 0.894 176.916 176.300 -0.462 0.000 1.149 134 D CA 1.257 55.004 54.000 -0.422 0.000 0.682 134 D CB -1.193 39.161 40.800 -0.744 0.000 1.068 134 D HN 0.705 nan 8.370 nan 0.000 0.429 135 T N -2.810 111.573 114.554 -0.284 0.000 2.737 135 T HA -0.153 4.199 4.350 0.003 0.000 0.269 135 T C 2.014 176.585 174.700 -0.215 0.000 1.040 135 T CA 1.743 63.707 62.100 -0.227 0.000 1.142 135 T CB -0.140 68.640 68.868 -0.146 0.000 0.861 135 T HN 0.359 nan 8.240 nan 0.000 0.456 136 A N 1.907 124.606 122.820 -0.201 0.000 1.902 136 A HA 0.365 4.687 4.320 0.003 0.000 0.217 136 A C 2.866 180.341 177.584 -0.181 0.000 1.181 136 A CA 1.890 53.830 52.037 -0.163 0.000 0.623 136 A CB -1.407 17.507 19.000 -0.142 0.000 0.818 136 A HN 0.808 nan 8.150 nan 0.000 0.443 137 A N -0.208 122.451 122.820 -0.267 0.000 1.933 137 A HA -0.145 4.177 4.320 0.003 0.000 0.218 137 A C 2.092 179.539 177.584 -0.227 0.000 1.175 137 A CA 1.807 53.688 52.037 -0.260 0.000 0.628 137 A CB -0.384 18.374 19.000 -0.403 0.000 0.814 137 A HN 0.541 nan 8.150 nan 0.000 0.444 138 K N -0.327 119.861 120.400 -0.354 0.000 2.155 138 K HA 0.063 4.384 4.320 0.003 0.000 0.203 138 K C 2.215 178.760 176.600 -0.090 0.000 1.052 138 K CA 0.860 57.039 56.287 -0.180 0.000 0.948 138 K CB -0.238 32.120 32.500 -0.235 0.000 0.728 138 K HN 0.437 nan 8.250 nan 0.000 0.448 139 A N 1.566 124.321 122.820 -0.109 0.000 1.898 139 A HA -0.100 4.222 4.320 0.003 0.000 0.216 139 A C 2.376 179.930 177.584 -0.050 0.000 1.181 139 A CA 1.715 53.710 52.037 -0.071 0.000 0.620 139 A CB -0.670 18.285 19.000 -0.075 0.000 0.819 139 A HN 0.305 nan 8.150 nan 0.000 0.442 140 A N -0.416 122.371 122.820 -0.055 0.000 1.883 140 A HA -0.074 4.247 4.320 0.003 0.000 0.217 140 A C 2.236 179.809 177.584 -0.019 0.000 1.186 140 A CA 2.033 54.048 52.037 -0.037 0.000 0.624 140 A CB -1.006 17.969 19.000 -0.042 0.000 0.822 140 A HN 0.432 nan 8.150 nan 0.000 0.444 141 V N 0.847 120.754 119.914 -0.011 0.000 2.358 141 V HA -0.233 3.889 4.120 0.003 0.000 0.246 141 V C 2.468 178.555 176.094 -0.012 0.000 1.047 141 V CA 2.197 64.496 62.300 -0.002 0.000 1.035 141 V CB -0.748 31.088 31.823 0.022 0.000 0.658 141 V HN 0.757 nan 8.190 nan 0.000 0.452 142 D N 0.520 120.919 120.400 -0.001 0.000 2.092 142 D HA -0.193 4.449 4.640 0.003 0.000 0.193 142 D C 2.083 178.451 176.300 0.113 0.000 0.994 142 D CA 1.883 55.910 54.000 0.045 0.000 0.828 142 D CB -0.082 40.741 40.800 0.039 0.000 0.963 142 D HN 0.440 nan 8.370 nan 0.000 0.450 143 I N 1.331 121.914 120.570 0.022 0.000 2.163 143 I HA -0.280 3.891 4.170 0.003 0.000 0.243 143 I C 2.837 178.950 176.117 -0.007 0.000 1.085 143 I CA 1.310 62.600 61.300 -0.015 0.000 1.347 143 I CB -0.396 37.574 38.000 -0.049 0.000 1.044 143 I HN 0.031 nan 8.210 nan 0.000 0.408 144 A N 0.926 123.736 122.820 -0.015 0.000 1.908 144 A HA -0.171 4.151 4.320 0.003 0.000 0.218 144 A C 2.315 179.860 177.584 -0.064 0.000 1.181 144 A CA 1.490 53.508 52.037 -0.031 0.000 0.627 144 A CB -0.910 18.077 19.000 -0.022 0.000 0.818 144 A HN 0.395 nan 8.150 nan 0.000 0.445 145 L N -1.319 119.848 121.223 -0.092 0.000 2.083 145 L HA -0.204 4.138 4.340 0.003 0.000 0.209 145 L C 2.614 179.333 176.870 -0.252 0.000 1.083 145 L CA 1.332 56.053 54.840 -0.198 0.000 0.752 145 L CB -0.694 41.208 42.059 -0.261 0.000 0.899 145 L HN 0.514 nan 8.230 nan 0.000 0.433 146 H N -1.237 117.701 119.070 -0.219 0.000 2.395 146 H HA -0.148 4.410 4.556 0.003 0.000 0.299 146 H C 1.739 177.109 175.328 0.070 0.000 1.070 146 H CA 1.545 57.432 56.048 -0.268 0.000 1.356 146 H CB 0.116 29.364 29.762 -0.857 0.000 1.401 146 H HN 0.356 nan 8.280 nan 0.000 0.524 147 D N 0.976 121.428 120.400 0.086 0.000 2.084 147 D HA -0.137 4.504 4.640 0.003 0.000 0.194 147 D C 2.300 178.625 176.300 0.042 0.000 0.990 147 D CA 0.575 54.627 54.000 0.085 0.000 0.826 147 D CB -0.171 40.644 40.800 0.026 0.000 0.971 147 D HN 0.149 nan 8.370 nan 0.000 0.453 148 L N 0.139 121.336 121.223 -0.042 0.000 1.989 148 L HA -0.129 4.213 4.340 0.003 0.000 0.211 148 L C 2.357 179.141 176.870 -0.144 0.000 1.071 148 L CA 1.550 56.332 54.840 -0.096 0.000 0.749 148 L CB -0.846 41.122 42.059 -0.151 0.000 0.890 148 L HN 0.028 nan 8.230 nan 0.000 0.431 149 V N 0.373 120.166 119.914 -0.202 0.000 2.332 149 V HA -0.232 3.889 4.120 0.003 0.000 0.248 149 V C 2.632 178.633 176.094 -0.154 0.000 1.055 149 V CA 1.852 63.937 62.300 -0.360 0.000 1.038 149 V CB -1.614 30.039 31.823 -0.283 0.000 0.651 149 V HN 0.670 nan 8.190 nan 0.000 0.450 150 G N -0.517 108.297 108.800 0.023 0.000 2.418 150 G HA2 -0.240 3.722 3.960 0.003 0.000 0.217 150 G HA3 -0.240 3.722 3.960 0.003 0.000 0.217 150 G C 1.667 176.489 174.900 -0.131 0.000 1.158 150 G CA 0.821 45.800 45.100 -0.201 0.000 0.771 150 G HN 0.472 nan 8.290 nan 0.000 0.545 151 K N -0.123 120.247 120.400 -0.048 0.000 2.057 151 K HA 0.078 4.400 4.320 0.003 0.000 0.207 151 K C 2.434 179.030 176.600 -0.007 0.000 1.049 151 K CA 0.759 57.031 56.287 -0.024 0.000 0.931 151 K CB -0.280 32.221 32.500 0.001 0.000 0.714 151 K HN 0.258 nan 8.250 nan 0.000 0.440 152 L N 0.720 121.947 121.223 0.007 0.000 2.275 152 L HA -0.131 4.210 4.340 0.003 0.000 0.215 152 L C 2.004 178.953 176.870 0.131 0.000 1.119 152 L CA 0.772 55.673 54.840 0.101 0.000 0.790 152 L CB -0.182 41.970 42.059 0.156 0.000 0.919 152 L HN 0.185 nan 8.230 nan 0.000 0.443 153 L N -0.668 120.590 121.223 0.058 0.000 2.529 153 L HA 0.175 4.517 4.340 0.003 0.000 0.223 153 L C 1.244 178.071 176.870 -0.072 0.000 1.113 153 L CA 0.421 55.264 54.840 0.005 0.000 0.861 153 L CB -0.171 41.840 42.059 -0.079 0.000 1.012 153 L HN 0.447 nan 8.230 nan 0.000 0.461 154 G N 1.017 109.771 108.800 -0.076 0.000 2.225 154 G HA2 -0.121 3.841 3.960 0.003 0.000 0.264 154 G HA3 -0.121 3.841 3.960 0.003 0.000 0.264 154 G C 0.014 174.829 174.900 -0.141 0.000 1.060 154 G CA 0.261 45.311 45.100 -0.083 0.000 0.833 154 G HN 0.577 nan 8.290 nan 0.000 0.498 155 A N -0.834 121.856 122.820 -0.217 0.000 2.589 155 A HA 0.903 5.224 4.320 0.003 0.000 0.296 155 A C -3.057 174.280 177.584 -0.411 0.000 1.062 155 A CA -1.242 50.609 52.037 -0.310 0.000 0.686 155 A CB 1.919 20.699 19.000 -0.367 0.000 1.282 155 A HN 0.095 nan 8.150 nan 0.000 0.404 156 P HA 0.203 nan 4.420 nan 0.000 0.274 156 P C -0.048 176.885 177.300 -0.610 0.000 1.231 156 P CA -0.089 62.775 63.100 -0.394 0.000 0.790 156 P CB 0.433 31.897 31.700 -0.393 0.000 0.951 157 W N 1.286 122.308 121.300 -0.463 0.000 2.425 157 W HA -0.137 4.524 4.660 0.002 0.000 0.277 157 W C 2.204 178.314 176.519 -0.681 0.000 1.231 157 W CA 0.921 57.806 57.345 -0.766 0.000 1.248 157 W CB -1.030 27.783 29.460 -1.078 0.000 1.117 157 W HN 0.507 nan 8.180 nan 0.000 0.568 158 Y N 0.209 120.461 120.300 -0.080 0.000 2.333 158 Y HA -0.086 4.466 4.550 0.003 0.000 0.290 158 Y C 2.034 177.963 175.900 0.048 0.000 1.144 158 Y CA 1.663 59.830 58.100 0.112 0.000 1.228 158 Y CB -1.153 37.375 38.460 0.113 0.000 0.985 158 Y HN -0.041 nan 8.280 nan 0.000 0.542 159 K N 0.892 120.817 120.400 -0.791 0.000 2.067 159 K HA 0.031 4.353 4.320 0.003 0.000 0.203 159 K C 1.948 178.359 176.600 -0.314 0.000 1.048 159 K CA 1.255 57.207 56.287 -0.558 0.000 0.954 159 K CB -0.201 31.846 32.500 -0.753 0.000 0.737 159 K HN 0.418 nan 8.250 nan 0.000 0.444 160 I N 0.072 120.349 120.570 -0.488 0.000 2.335 160 I HA -0.264 3.907 4.170 0.003 0.000 0.251 160 I C 1.491 177.526 176.117 -0.138 0.000 1.129 160 I CA 0.890 61.909 61.300 -0.468 0.000 1.402 160 I CB -0.206 37.177 38.000 -1.028 0.000 1.069 160 I HN 0.364 nan 8.210 nan 0.000 0.424 161 W N 0.896 122.104 121.300 -0.154 0.000 3.047 161 W HA 0.233 4.894 4.660 0.002 0.000 0.250 161 W C 1.627 178.168 176.519 0.037 0.000 1.314 161 W CA 0.899 58.169 57.345 -0.125 0.000 1.540 161 W CB -1.030 28.136 29.460 -0.490 0.000 1.127 161 W HN 0.327 nan 8.180 nan 0.000 0.679 162 G N 1.218 110.153 108.800 0.225 0.000 2.225 162 G HA2 -0.281 3.681 3.960 0.003 0.000 0.264 162 G HA3 -0.281 3.681 3.960 0.003 0.000 0.264 162 G C -0.182 174.867 174.900 0.247 0.000 1.060 162 G CA -0.073 45.148 45.100 0.202 0.000 0.833 162 G HN 0.158 nan 8.290 nan 0.000 0.498 163 L N -0.500 120.907 121.223 0.306 0.000 2.334 163 L HA 0.530 4.872 4.340 0.003 0.000 0.270 163 L C 0.423 177.466 176.870 0.289 0.000 1.018 163 L CA -1.317 53.709 54.840 0.310 0.000 0.811 163 L CB 1.355 43.630 42.059 0.359 0.000 1.271 163 L HN 0.134 nan 8.230 nan 0.000 0.443 164 N N 1.264 120.072 118.700 0.180 0.000 2.420 164 N HA 0.056 4.797 4.740 0.003 0.000 0.249 164 N C 0.605 176.114 175.510 -0.001 0.000 1.033 164 N CA -0.322 52.791 53.050 0.106 0.000 0.944 164 N CB 1.335 39.867 38.487 0.074 0.000 1.113 164 N HN 0.619 nan 8.380 nan 0.000 0.502 165 K N 2.450 122.758 120.400 -0.154 0.000 2.280 165 K HA -0.039 4.283 4.320 0.003 0.000 0.202 165 K C 0.621 177.113 176.600 -0.181 0.000 1.047 165 K CA 1.112 57.172 56.287 -0.378 0.000 0.942 165 K CB 0.242 32.298 32.500 -0.740 0.000 0.739 165 K HN 0.315 nan 8.250 nan 0.000 0.457 166 E N 1.523 121.668 120.200 -0.092 0.000 2.418 166 E HA -0.066 4.286 4.350 0.003 0.000 0.197 166 E C 0.758 177.335 176.600 -0.039 0.000 1.026 166 E CA 0.871 57.238 56.400 -0.055 0.000 0.862 166 E CB 0.117 29.801 29.700 -0.026 0.000 0.799 166 E HN 0.464 nan 8.360 nan 0.000 0.518 167 K N 1.167 121.550 120.400 -0.029 0.000 2.446 167 K HA 0.058 4.379 4.320 0.003 0.000 0.203 167 K C 0.331 176.923 176.600 -0.012 0.000 1.027 167 K CA -0.032 56.250 56.287 -0.009 0.000 1.166 167 K CB 0.307 32.819 32.500 0.020 0.000 0.869 167 K HN 0.075 nan 8.250 nan 0.000 0.504 168 T N 1.145 115.677 114.554 -0.038 0.000 2.932 168 T HA 0.141 4.493 4.350 0.003 0.000 0.312 168 T C -1.923 172.761 174.700 -0.028 0.000 1.071 168 T CA -1.327 60.752 62.100 -0.036 0.000 1.128 168 T CB 0.838 69.669 68.868 -0.062 0.000 0.984 168 T HN -0.023 nan 8.240 nan 0.000 0.549 169 P HA 0.334 nan 4.420 nan 0.000 0.284 169 P C -0.683 176.616 177.300 -0.002 0.000 1.292 169 P CA -0.783 62.300 63.100 -0.028 0.000 0.800 169 P CB 0.864 32.539 31.700 -0.043 0.000 1.188 170 S N -0.709 114.998 115.700 0.011 0.000 2.562 170 S HA 0.347 4.818 4.470 0.003 0.000 0.275 170 S C 0.409 175.069 174.600 0.101 0.000 1.281 170 S CA -0.162 58.075 58.200 0.062 0.000 1.045 170 S CB 0.341 63.585 63.200 0.073 0.000 0.962 170 S HN 0.578 nan 8.310 nan 0.000 0.503 171 T N 1.969 116.620 114.554 0.162 0.000 2.929 171 T HA 0.529 4.881 4.350 0.003 0.000 0.284 171 T C 0.239 175.064 174.700 0.208 0.000 1.014 171 T CA -0.732 61.469 62.100 0.168 0.000 1.051 171 T CB 0.467 69.442 68.868 0.180 0.000 1.028 171 T HN 0.693 nan 8.240 nan 0.000 0.485 172 T N 1.818 116.441 114.554 0.115 0.000 2.816 172 T HA 0.617 4.969 4.350 0.003 0.000 0.282 172 T C -0.736 173.923 174.700 -0.069 0.000 0.993 172 T CA -0.647 61.483 62.100 0.051 0.000 0.994 172 T CB 0.658 69.531 68.868 0.009 0.000 1.025 172 T HN 0.504 nan 8.240 nan 0.000 0.529 173 F N 0.183 119.887 119.950 -0.411 0.000 2.578 173 F HA 0.479 5.007 4.527 0.002 0.000 0.311 173 F C -0.335 175.284 175.800 -0.303 0.000 1.094 173 F CA -0.724 56.910 58.000 -0.611 0.000 0.923 173 F CB 1.941 40.047 39.000 -1.491 0.000 1.230 173 F HN 0.686 nan 8.300 nan 0.000 0.450 174 T N 6.415 120.461 114.554 -0.847 0.000 2.832 174 T HA 0.433 4.785 4.350 0.003 0.000 0.296 174 T C 0.238 174.741 174.700 -0.328 0.000 0.968 174 T CA -0.105 61.706 62.100 -0.482 0.000 1.107 174 T CB 0.416 69.034 68.868 -0.417 0.000 0.916 174 T HN 0.376 nan 8.240 nan 0.000 0.517 175 I N 3.420 123.901 120.570 -0.148 0.000 2.317 175 I HA 0.265 4.437 4.170 0.003 0.000 0.286 175 I C 1.455 177.524 176.117 -0.080 0.000 1.119 175 I CA -0.665 60.599 61.300 -0.060 0.000 1.228 175 I CB 0.011 38.008 38.000 -0.005 0.000 1.476 175 I HN 0.754 nan 8.210 nan 0.000 0.514 176 G N 5.944 114.682 108.800 -0.103 0.000 2.905 176 G HA2 0.053 4.014 3.960 0.003 0.000 0.233 176 G HA3 0.053 4.014 3.960 0.003 0.000 0.233 176 G C 0.077 174.935 174.900 -0.069 0.000 1.243 176 G CA -0.315 44.722 45.100 -0.106 0.000 0.856 176 G HN 0.536 nan 8.290 nan 0.000 0.594 177 I N 1.080 121.606 120.570 -0.074 0.000 2.428 177 I HA 0.371 4.543 4.170 0.003 0.000 0.289 177 I C 0.331 176.429 176.117 -0.031 0.000 1.019 177 I CA -0.048 61.224 61.300 -0.046 0.000 1.351 177 I CB 1.141 39.109 38.000 -0.053 0.000 1.412 177 I HN 0.477 nan 8.210 nan 0.000 0.513 178 D N 2.024 122.414 120.400 -0.016 0.000 3.485 178 D HA 0.111 4.753 4.640 0.003 0.000 0.358 178 D C -1.054 175.245 176.300 -0.001 0.000 1.487 178 D CA -0.215 53.779 54.000 -0.009 0.000 0.922 178 D CB 1.518 42.313 40.800 -0.010 0.000 1.479 178 D HN 0.525 nan 8.370 nan 0.000 0.567 179 T N -0.683 113.872 114.554 0.002 0.000 2.897 179 T HA 0.415 4.767 4.350 0.003 0.000 0.294 179 T C -1.935 172.770 174.700 0.010 0.000 1.004 179 T CA -1.075 61.028 62.100 0.006 0.000 1.106 179 T CB 1.466 70.338 68.868 0.007 0.000 0.949 179 T HN 0.041 nan 8.240 nan 0.000 0.520 180 P HA -0.175 nan 4.420 nan 0.000 0.219 180 P C 0.885 178.195 177.300 0.017 0.000 1.147 180 P CA 1.220 64.331 63.100 0.018 0.000 0.821 180 P CB 0.119 31.830 31.700 0.019 0.000 0.771 181 D N -1.548 118.860 120.400 0.014 0.000 2.202 181 D HA -0.028 4.613 4.640 0.003 0.000 0.214 181 D C 2.004 178.311 176.300 0.011 0.000 0.967 181 D CA 0.905 54.913 54.000 0.013 0.000 0.871 181 D CB -0.466 40.342 40.800 0.012 0.000 1.020 181 D HN -0.020 nan 8.370 nan 0.000 0.474 182 V N 1.506 121.424 119.914 0.008 0.000 2.469 182 V HA -0.182 3.940 4.120 0.003 0.000 0.251 182 V C 2.587 178.683 176.094 0.003 0.000 1.064 182 V CA 0.956 63.258 62.300 0.003 0.000 1.066 182 V CB -0.431 31.391 31.823 -0.001 0.000 0.667 182 V HN 0.010 nan 8.190 nan 0.000 0.461 183 V N -0.020 119.899 119.914 0.008 0.000 2.231 183 V HA -0.205 3.917 4.120 0.003 0.000 0.240 183 V C 2.541 178.648 176.094 0.021 0.000 1.039 183 V CA 1.986 64.293 62.300 0.012 0.000 0.998 183 V CB -0.740 31.092 31.823 0.016 0.000 0.639 183 V HN 0.399 nan 8.190 nan 0.000 0.451 184 R N 0.099 120.613 120.500 0.024 0.000 2.185 184 R HA -0.207 4.135 4.340 0.003 0.000 0.247 184 R C 2.270 178.586 176.300 0.027 0.000 1.159 184 R CA 1.387 57.504 56.100 0.028 0.000 0.988 184 R CB -0.640 29.675 30.300 0.025 0.000 0.871 184 R HN 0.590 nan 8.270 nan 0.000 0.458 185 A N 1.712 124.545 122.820 0.022 0.000 1.828 185 A HA -0.190 4.132 4.320 0.003 0.000 0.215 185 A C 1.954 179.554 177.584 0.027 0.000 1.203 185 A CA 1.375 53.425 52.037 0.020 0.000 0.614 185 A CB -0.343 18.665 19.000 0.012 0.000 0.844 185 A HN 0.184 nan 8.150 nan 0.000 0.445 186 K N -0.857 119.558 120.400 0.025 0.000 2.103 186 K HA -0.110 4.211 4.320 0.003 0.000 0.207 186 K C 2.114 178.759 176.600 0.076 0.000 1.048 186 K CA 1.724 58.037 56.287 0.043 0.000 0.930 186 K CB -0.476 32.042 32.500 0.030 0.000 0.716 186 K HN 0.507 nan 8.250 nan 0.000 0.444 187 T N 1.298 115.892 114.554 0.066 0.000 2.720 187 T HA -0.180 4.171 4.350 0.003 0.000 0.268 187 T C 1.804 176.549 174.700 0.075 0.000 1.037 187 T CA 1.609 63.757 62.100 0.080 0.000 1.144 187 T CB -0.108 68.796 68.868 0.060 0.000 0.864 187 T HN 0.129 nan 8.240 nan 0.000 0.444 188 K N 1.330 121.763 120.400 0.054 0.000 2.026 188 K HA -0.084 4.238 4.320 0.003 0.000 0.208 188 K C 2.196 178.822 176.600 0.043 0.000 1.048 188 K CA 1.509 57.822 56.287 0.043 0.000 0.929 188 K CB -0.246 32.273 32.500 0.032 0.000 0.713 188 K HN 0.425 nan 8.250 nan 0.000 0.439 189 E N -0.782 119.444 120.200 0.044 0.000 2.160 189 E HA -0.208 4.144 4.350 0.003 0.000 0.195 189 E C 2.038 178.661 176.600 0.038 0.000 0.991 189 E CA 1.450 57.873 56.400 0.038 0.000 0.810 189 E CB -0.155 29.569 29.700 0.040 0.000 0.742 189 E HN 0.663 nan 8.360 nan 0.000 0.466 190 C N -1.672 117.671 119.300 0.071 0.000 3.188 190 C HA 0.580 5.041 4.460 0.003 0.000 0.315 190 C C 2.570 177.664 174.990 0.173 0.000 1.285 190 C CA -0.068 59.008 59.018 0.098 0.000 1.729 190 C CB -0.121 27.663 27.740 0.072 0.000 2.257 190 C HN 0.285 nan 8.230 nan 0.000 0.645 191 A N 1.713 124.614 122.820 0.135 0.000 2.139 191 A HA 0.165 4.487 4.320 0.003 0.000 0.221 191 A C 2.290 179.920 177.584 0.078 0.000 1.159 191 A CA 1.971 54.086 52.037 0.131 0.000 0.662 191 A CB -1.238 17.816 19.000 0.089 0.000 0.796 191 A HN 0.846 nan 8.150 nan 0.000 0.463 192 G N -1.278 107.539 108.800 0.027 0.000 2.623 192 G HA2 0.148 4.110 3.960 0.003 0.000 0.214 192 G HA3 0.148 4.110 3.960 0.003 0.000 0.214 192 G C 1.235 176.072 174.900 -0.105 0.000 1.138 192 G CA 0.545 45.629 45.100 -0.027 0.000 0.794 192 G HN 0.447 nan 8.290 nan 0.000 0.535 193 L N -0.907 120.203 121.223 -0.188 0.000 2.616 193 L HA 0.439 4.781 4.340 0.003 0.000 0.229 193 L C -0.217 176.136 176.870 -0.860 0.000 1.110 193 L CA -0.120 54.407 54.840 -0.521 0.000 0.884 193 L CB 0.297 41.926 42.059 -0.717 0.000 1.115 193 L HN 0.027 nan 8.230 nan 0.000 0.481 194 F N -1.362 118.568 119.950 -0.033 0.000 2.593 194 F HA 0.296 4.824 4.527 0.002 0.000 0.320 194 F C 0.909 176.723 175.800 0.023 0.000 1.060 194 F CA -0.729 57.275 58.000 0.007 0.000 0.940 194 F CB 1.234 40.263 39.000 0.047 0.000 1.268 194 F HN -0.236 nan 8.300 nan 0.000 0.475 195 N N 0.473 119.300 118.700 0.213 0.000 2.282 195 N HA 0.300 5.041 4.740 0.003 0.000 0.185 195 N C -0.733 174.866 175.510 0.149 0.000 1.099 195 N CA 0.212 53.341 53.050 0.131 0.000 0.878 195 N CB 1.493 40.030 38.487 0.084 0.000 0.993 195 N HN 0.410 nan 8.380 nan 0.000 0.481 196 I N 0.629 121.320 120.570 0.201 0.000 2.775 196 I HA 0.324 4.496 4.170 0.003 0.000 0.295 196 I C -1.902 174.305 176.117 0.149 0.000 1.287 196 I CA -0.747 60.650 61.300 0.161 0.000 1.029 196 I CB 1.741 39.840 38.000 0.165 0.000 1.282 196 I HN -0.191 nan 8.210 nan 0.000 0.426 197 L N 6.128 127.411 121.223 0.101 0.000 2.330 197 L HA 0.571 4.912 4.340 0.003 0.000 0.271 197 L C -0.648 176.228 176.870 0.011 0.000 1.013 197 L CA -0.758 54.116 54.840 0.057 0.000 0.816 197 L CB 1.915 44.017 42.059 0.072 0.000 1.287 197 L HN 0.483 nan 8.230 nan 0.000 0.435 198 K N 1.571 121.946 120.400 -0.042 0.000 2.244 198 K HA 0.669 4.991 4.320 0.003 0.000 0.260 198 K C -1.623 174.930 176.600 -0.079 0.000 0.951 198 K CA -0.527 55.718 56.287 -0.069 0.000 0.826 198 K CB 1.830 34.269 32.500 -0.102 0.000 1.108 198 K HN 0.366 nan 8.250 nan 0.000 0.433 199 V N 4.550 124.429 119.914 -0.058 0.000 2.487 199 V HA 0.288 4.410 4.120 0.003 0.000 0.298 199 V C -0.497 175.555 176.094 -0.070 0.000 1.028 199 V CA -0.955 61.314 62.300 -0.051 0.000 0.860 199 V CB 1.606 33.429 31.823 0.001 0.000 0.991 199 V HN 0.741 nan 8.190 nan 0.000 0.427 200 K N 5.427 125.767 120.400 -0.099 0.000 2.180 200 K HA 0.412 4.734 4.320 0.003 0.000 0.250 200 K C 0.146 176.696 176.600 -0.084 0.000 1.135 200 K CA -0.172 56.041 56.287 -0.123 0.000 1.037 200 K CB 0.368 32.760 32.500 -0.179 0.000 1.624 200 K HN 0.530 nan 8.250 nan 0.000 0.382 201 L N 0.111 121.307 121.223 -0.045 0.000 2.448 201 L HA 0.049 4.390 4.340 0.003 0.000 0.184 201 L C 1.590 178.467 176.870 0.012 0.000 1.310 201 L CA 0.733 55.602 54.840 0.049 0.000 2.940 201 L CB -0.541 41.642 42.059 0.207 0.000 2.857 201 L HN 0.810 nan 8.230 nan 0.000 1.053 202 G N -0.190 108.665 108.800 0.092 0.000 2.187 202 G HA2 -0.232 3.730 3.960 0.003 0.000 0.261 202 G HA3 -0.232 3.730 3.960 0.003 0.000 0.261 202 G C 0.519 175.518 174.900 0.165 0.000 1.000 202 G CA 0.347 45.431 45.100 -0.027 0.000 0.718 202 G HN 0.299 nan 8.290 nan 0.000 0.519 203 R N -0.381 120.247 120.500 0.212 0.000 2.948 203 R HA 0.504 4.845 4.340 0.003 0.000 0.216 203 R C 1.549 177.948 176.300 0.166 0.000 1.557 203 R CA 0.338 56.515 56.100 0.128 0.000 0.970 203 R CB -0.293 30.040 30.300 0.055 0.000 2.255 203 R HN 0.297 nan 8.270 nan 0.000 0.527 204 D N -1.094 119.356 120.400 0.083 0.000 2.394 204 D HA -0.071 4.570 4.640 0.003 0.000 0.226 204 D C 0.466 176.779 176.300 0.023 0.000 0.990 204 D CA 0.264 54.298 54.000 0.057 0.000 0.902 204 D CB -0.356 40.448 40.800 0.007 0.000 1.038 204 D HN 0.473 nan 8.370 nan 0.000 0.499 205 N N 0.347 119.053 118.700 0.011 0.000 2.455 205 N HA 0.075 4.817 4.740 0.003 0.000 0.258 205 N C 0.019 175.522 175.510 -0.013 0.000 1.158 205 N CA -0.204 52.838 53.050 -0.014 0.000 0.893 205 N CB 0.439 38.922 38.487 -0.007 0.000 1.173 205 N HN -0.066 nan 8.380 nan 0.000 0.503 206 D N 1.627 122.021 120.400 -0.009 0.000 2.106 206 D HA -0.199 4.443 4.640 0.003 0.000 0.191 206 D C 1.356 177.619 176.300 -0.062 0.000 0.997 206 D CA 1.345 55.351 54.000 0.009 0.000 0.834 206 D CB 0.019 40.835 40.800 0.027 0.000 0.956 206 D HN 0.426 nan 8.370 nan 0.000 0.448 207 K N 0.511 120.718 120.400 -0.322 0.000 2.281 207 K HA -0.153 4.169 4.320 0.003 0.000 0.203 207 K C 1.982 178.553 176.600 -0.050 0.000 1.046 207 K CA 0.639 56.541 56.287 -0.641 0.000 0.938 207 K CB 0.092 32.003 32.500 -0.982 0.000 0.737 207 K HN 0.203 nan 8.250 nan 0.000 0.458 208 E N 1.037 121.226 120.200 -0.019 0.000 2.008 208 E HA -0.139 4.212 4.350 0.003 0.000 0.191 208 E C 2.014 178.673 176.600 0.098 0.000 0.986 208 E CA 0.860 57.290 56.400 0.050 0.000 0.807 208 E CB 0.061 29.770 29.700 0.015 0.000 0.766 208 E HN 0.110 nan 8.360 nan 0.000 0.450 209 M N 0.909 120.557 119.600 0.081 0.000 2.088 209 M HA -0.235 4.247 4.480 0.003 0.000 0.256 209 M C 2.425 178.798 176.300 0.121 0.000 1.071 209 M CA 1.231 56.581 55.300 0.084 0.000 1.097 209 M CB -1.013 31.627 32.600 0.067 0.000 1.315 209 M HN 0.185 nan 8.290 nan 0.000 0.406 210 I N 0.342 121.029 120.570 0.194 0.000 2.087 210 I HA -0.319 3.852 4.170 0.003 0.000 0.240 210 I C 2.286 178.494 176.117 0.153 0.000 1.054 210 I CA 1.785 63.209 61.300 0.208 0.000 1.311 210 I CB -1.666 36.563 38.000 0.383 0.000 1.024 210 I HN 0.411 nan 8.210 nan 0.000 0.402 211 E N 0.317 120.643 120.200 0.210 0.000 2.033 211 E HA -0.232 4.119 4.350 0.003 0.000 0.199 211 E C 2.086 178.737 176.600 0.086 0.000 1.011 211 E CA 2.281 58.764 56.400 0.139 0.000 0.815 211 E CB -0.373 29.431 29.700 0.173 0.000 0.755 211 E HN 0.490 nan 8.360 nan 0.000 0.451 212 T N 1.668 116.271 114.554 0.082 0.000 2.544 212 T HA -0.215 4.137 4.350 0.003 0.000 0.264 212 T C 2.040 176.770 174.700 0.050 0.000 1.096 212 T CA 1.615 63.749 62.100 0.056 0.000 1.181 212 T CB -0.454 68.443 68.868 0.049 0.000 0.864 212 T HN 0.117 nan 8.240 nan 0.000 0.415 213 I N 0.686 121.288 120.570 0.054 0.000 2.151 213 I HA -0.217 3.954 4.170 0.003 0.000 0.243 213 I C 2.711 178.854 176.117 0.042 0.000 1.080 213 I CA 1.372 62.701 61.300 0.048 0.000 1.339 213 I CB -0.352 37.679 38.000 0.051 0.000 1.039 213 I HN 0.071 nan 8.210 nan 0.000 0.409 214 R N 1.367 121.892 120.500 0.041 0.000 2.293 214 R HA -0.125 4.217 4.340 0.003 0.000 0.219 214 R C 2.234 178.545 176.300 0.018 0.000 1.091 214 R CA 1.570 57.682 56.100 0.021 0.000 1.004 214 R CB -0.608 29.692 30.300 0.000 0.000 0.865 214 R HN 0.571 nan 8.270 nan 0.000 0.469 215 S N -1.144 114.573 115.700 0.027 0.000 2.348 215 S HA -0.094 4.378 4.470 0.003 0.000 0.219 215 S C 1.711 176.323 174.600 0.021 0.000 1.033 215 S CA 0.808 59.022 58.200 0.023 0.000 0.974 215 S CB -0.691 62.526 63.200 0.028 0.000 0.868 215 S HN 0.183 nan 8.310 nan 0.000 0.459 216 V N -0.800 119.130 119.914 0.026 0.000 3.620 216 V HA 0.440 4.562 4.120 0.003 0.000 0.286 216 V C 0.435 176.546 176.094 0.029 0.000 1.288 216 V CA 0.419 62.735 62.300 0.026 0.000 1.178 216 V CB -1.103 30.737 31.823 0.028 0.000 0.986 216 V HN 0.615 nan 8.190 nan 0.000 0.431 217 T N 0.661 115.232 114.554 0.029 0.000 2.957 217 T HA 0.344 4.696 4.350 0.003 0.000 0.336 217 T C -1.000 173.716 174.700 0.026 0.000 1.462 217 T CA 0.202 62.321 62.100 0.032 0.000 1.073 217 T CB 1.948 70.843 68.868 0.046 0.000 1.319 217 T HN 0.535 nan 8.240 nan 0.000 0.485 218 D N 3.418 123.834 120.400 0.025 0.000 2.501 218 D HA 0.170 4.812 4.640 0.003 0.000 0.224 218 D C 0.466 176.783 176.300 0.028 0.000 1.202 218 D CA -0.296 53.715 54.000 0.019 0.000 0.829 218 D CB -0.016 40.791 40.800 0.012 0.000 1.023 218 D HN 0.420 nan 8.370 nan 0.000 0.499 219 L N 1.773 123.022 121.223 0.043 0.000 2.439 219 L HA 0.231 4.572 4.340 0.003 0.000 0.269 219 L C -1.732 175.172 176.870 0.056 0.000 1.179 219 L CA -1.401 53.473 54.840 0.057 0.000 0.828 219 L CB 0.370 42.477 42.059 0.081 0.000 1.106 219 L HN -0.138 nan 8.230 nan 0.000 0.467 220 P HA 0.164 nan 4.420 nan 0.000 0.269 220 P C -0.857 176.485 177.300 0.070 0.000 1.215 220 P CA 0.135 63.276 63.100 0.067 0.000 0.780 220 P CB 0.963 32.716 31.700 0.089 0.000 0.898 221 I N 0.634 121.237 120.570 0.055 0.000 2.569 221 I HA 0.549 4.720 4.170 0.003 0.000 0.296 221 I C -0.088 176.042 176.117 0.022 0.000 1.028 221 I CA -1.138 60.187 61.300 0.042 0.000 1.082 221 I CB 2.231 40.254 38.000 0.038 0.000 1.264 221 I HN 0.300 nan 8.210 nan 0.000 0.429 222 A N 5.490 128.306 122.820 -0.007 0.000 2.318 222 A HA 0.760 5.081 4.320 0.003 0.000 0.317 222 A C -0.613 176.934 177.584 -0.062 0.000 1.159 222 A CA -0.578 51.415 52.037 -0.073 0.000 0.799 222 A CB 1.272 20.191 19.000 -0.136 0.000 1.194 222 A HN 0.565 nan 8.150 nan 0.000 0.479 223 V N -0.022 119.860 119.914 -0.053 0.000 2.547 223 V HA 0.733 4.855 4.120 0.003 0.000 0.299 223 V C -0.819 175.208 176.094 -0.112 0.000 1.040 223 V CA -0.672 61.603 62.300 -0.043 0.000 0.913 223 V CB 1.738 33.589 31.823 0.046 0.000 0.992 223 V HN 0.747 nan 8.190 nan 0.000 0.449 224 D N 3.292 123.607 120.400 -0.142 0.000 2.446 224 D HA 0.657 5.298 4.640 0.003 0.000 0.251 224 D C 0.840 176.971 176.300 -0.282 0.000 1.137 224 D CA 0.147 54.031 54.000 -0.195 0.000 0.890 224 D CB 1.586 42.296 40.800 -0.150 0.000 1.071 224 D HN 0.813 nan 8.370 nan 0.000 0.528 225 A N 4.007 126.530 122.820 -0.495 0.000 2.024 225 A HA -0.160 4.161 4.320 0.003 0.000 0.220 225 A C 1.437 178.737 177.584 -0.473 0.000 1.164 225 A CA 0.913 52.483 52.037 -0.779 0.000 0.643 225 A CB -0.436 17.585 19.000 -1.632 0.000 0.806 225 A HN 0.758 nan 8.150 nan 0.000 0.451 226 N N -0.839 117.665 118.700 -0.327 0.000 2.735 226 N HA -0.235 4.507 4.740 0.003 0.000 0.248 226 N C -0.053 175.343 175.510 -0.191 0.000 1.083 226 N CA 1.321 54.244 53.050 -0.211 0.000 0.703 226 N CB -1.543 36.830 38.487 -0.190 0.000 1.005 226 N HN 0.754 nan 8.380 nan 0.000 0.550 227 Q N -4.149 115.527 119.800 -0.205 0.000 2.465 227 Q HA -0.215 4.126 4.340 0.003 0.000 0.248 227 Q C 1.207 177.142 176.000 -0.108 0.000 0.819 227 Q CA 1.155 56.885 55.803 -0.121 0.000 1.219 227 Q CB -1.814 26.890 28.738 -0.057 0.000 1.472 227 Q HN 0.627 nan 8.270 nan 0.000 0.630 228 G N -0.434 108.249 108.800 -0.196 0.000 2.421 228 G HA2 -0.126 3.836 3.960 0.003 0.000 0.217 228 G HA3 -0.126 3.836 3.960 0.003 0.000 0.217 228 G C 0.045 175.066 174.900 0.202 0.000 1.143 228 G CA 0.128 45.200 45.100 -0.047 0.000 0.784 228 G HN 0.306 nan 8.290 nan 0.000 0.541 229 W N 2.474 123.793 121.300 0.031 0.000 2.247 229 W HA 0.470 5.132 4.660 0.002 0.000 0.394 229 W C 0.394 176.969 176.519 0.093 0.000 0.939 229 W CA -1.569 55.824 57.345 0.080 0.000 1.548 229 W CB 0.102 29.536 29.460 -0.044 0.000 1.610 229 W HN 0.050 nan 8.180 nan 0.000 0.336 230 K N 0.171 120.746 120.400 0.293 0.000 2.288 230 K HA -0.113 4.209 4.320 0.003 0.000 0.201 230 K C 0.856 177.554 176.600 0.162 0.000 1.048 230 K CA 0.622 57.011 56.287 0.170 0.000 0.956 230 K CB 0.086 32.648 32.500 0.104 0.000 0.746 230 K HN 0.275 nan 8.250 nan 0.000 0.461 231 D N 0.714 121.253 120.400 0.233 0.000 1.962 231 D HA 0.021 4.663 4.640 0.003 0.000 0.273 231 D C 1.344 177.739 176.300 0.158 0.000 1.105 231 D CA 0.450 54.556 54.000 0.178 0.000 0.975 231 D CB 0.616 41.570 40.800 0.256 0.000 1.186 231 D HN -0.030 nan 8.370 nan 0.000 0.468 232 R N -2.123 118.475 120.500 0.163 0.000 3.730 232 R HA 0.012 4.354 4.340 0.003 0.000 0.089 232 R C 1.679 178.210 176.300 0.385 0.000 0.744 232 R CA -0.037 56.173 56.100 0.185 0.000 1.870 232 R CB -0.391 29.826 30.300 -0.138 0.000 1.596 232 R HN 0.182 nan 8.270 nan 0.000 0.447 233 Q N -0.068 119.892 119.800 0.267 0.000 2.212 233 Q HA -0.066 4.276 4.340 0.003 0.000 0.199 233 Q C 1.467 177.582 176.000 0.193 0.000 0.950 233 Q CA 1.397 57.398 55.803 0.330 0.000 0.863 233 Q CB -0.226 28.651 28.738 0.232 0.000 0.944 233 Q HN 0.396 nan 8.270 nan 0.000 0.465 234 Y N -0.144 120.161 120.300 0.008 0.000 2.403 234 Y HA -0.056 4.495 4.550 0.002 0.000 0.291 234 Y C 1.623 177.364 175.900 -0.266 0.000 1.143 234 Y CA 1.413 59.439 58.100 -0.123 0.000 1.257 234 Y CB -0.384 37.999 38.460 -0.128 0.000 0.984 234 Y HN 0.167 nan 8.280 nan 0.000 0.550 235 A N -0.386 122.278 122.820 -0.260 0.000 1.924 235 A HA 0.030 4.351 4.320 0.003 0.000 0.211 235 A C 2.049 179.503 177.584 -0.215 0.000 1.198 235 A CA 0.863 52.679 52.037 -0.368 0.000 0.657 235 A CB -1.040 18.119 19.000 0.266 0.000 0.852 235 A HN 0.451 nan 8.150 nan 0.000 0.454 236 L N 0.589 121.799 121.223 -0.021 0.000 1.989 236 L HA -0.200 4.142 4.340 0.003 0.000 0.211 236 L C 1.590 178.336 176.870 -0.206 0.000 1.071 236 L CA 2.713 57.498 54.840 -0.090 0.000 0.749 236 L CB -0.738 41.312 42.059 -0.015 0.000 0.890 236 L HN 0.373 nan 8.230 nan 0.000 0.431 237 D N -0.738 119.661 120.400 -0.001 0.000 2.144 237 D HA -0.201 4.441 4.640 0.003 0.000 0.200 237 D C 2.134 178.413 176.300 -0.034 0.000 0.978 237 D CA 1.491 55.595 54.000 0.173 0.000 0.833 237 D CB -0.156 40.728 40.800 0.140 0.000 0.961 237 D HN 0.382 nan 8.370 nan 0.000 0.470 238 M N 0.535 119.952 119.600 -0.305 0.000 2.530 238 M HA -0.075 4.407 4.480 0.003 0.000 0.261 238 M C 1.478 177.649 176.300 -0.213 0.000 1.067 238 M CA 0.924 55.947 55.300 -0.463 0.000 1.071 238 M CB -0.176 31.715 32.600 -1.181 0.000 1.405 238 M HN -0.029 nan 8.290 nan 0.000 0.478 239 I N -1.998 118.453 120.570 -0.199 0.000 2.628 239 I HA -0.145 4.027 4.170 0.003 0.000 0.255 239 I C 1.932 177.996 176.117 -0.088 0.000 1.119 239 I CA 0.259 61.494 61.300 -0.108 0.000 1.448 239 I CB -0.661 37.226 38.000 -0.189 0.000 1.133 239 I HN 0.265 nan 8.210 nan 0.000 0.438 240 H N -0.574 118.536 119.070 0.066 0.000 2.421 240 H HA -0.218 4.339 4.556 0.003 0.000 0.298 240 H C 1.805 177.185 175.328 0.087 0.000 1.087 240 H CA 1.595 57.675 56.048 0.055 0.000 1.330 240 H CB -0.396 29.388 29.762 0.037 0.000 1.388 240 H HN 0.487 nan 8.280 nan 0.000 0.526 241 W N 1.955 123.282 121.300 0.045 0.000 2.381 241 W HA -0.154 4.508 4.660 0.002 0.000 0.323 241 W C 2.336 178.859 176.519 0.006 0.000 1.194 241 W CA 1.196 58.548 57.345 0.012 0.000 1.296 241 W CB -0.718 28.722 29.460 -0.033 0.000 1.175 241 W HN -0.016 nan 8.180 nan 0.000 0.465 242 L N 1.042 122.436 121.223 0.285 0.000 2.051 242 L HA -0.321 4.021 4.340 0.003 0.000 0.214 242 L C 2.468 179.301 176.870 -0.061 0.000 1.076 242 L CA 2.098 57.000 54.840 0.103 0.000 0.758 242 L CB -1.294 40.906 42.059 0.235 0.000 0.890 242 L HN 0.020 nan 8.230 nan 0.000 0.433 243 K N 0.801 121.197 120.400 -0.006 0.000 2.211 243 K HA -0.245 4.076 4.320 0.003 0.000 0.204 243 K C 1.864 178.421 176.600 -0.072 0.000 1.047 243 K CA 1.725 58.003 56.287 -0.015 0.000 0.935 243 K CB -0.146 32.371 32.500 0.029 0.000 0.728 243 K HN 0.408 nan 8.250 nan 0.000 0.452 244 E N -0.592 119.517 120.200 -0.153 0.000 2.385 244 E HA -0.021 4.330 4.350 0.003 0.000 0.194 244 E C 0.424 176.848 176.600 -0.292 0.000 1.013 244 E CA 0.344 56.622 56.400 -0.203 0.000 0.866 244 E CB 0.302 29.862 29.700 -0.233 0.000 0.832 244 E HN 0.020 nan 8.360 nan 0.000 0.500 245 K N -0.290 119.877 120.400 -0.390 0.000 2.576 245 K HA 0.194 4.515 4.320 0.003 0.000 0.209 245 K C 0.562 177.051 176.600 -0.186 0.000 1.049 245 K CA 0.479 56.536 56.287 -0.384 0.000 1.140 245 K CB 0.923 33.009 32.500 -0.691 0.000 0.871 245 K HN 0.266 nan 8.250 nan 0.000 0.479 246 G N 1.049 109.780 108.800 -0.116 0.000 2.199 246 G HA2 -0.262 3.700 3.960 0.003 0.000 0.254 246 G HA3 -0.262 3.700 3.960 0.003 0.000 0.254 246 G C 0.167 175.061 174.900 -0.010 0.000 0.982 246 G CA -0.261 44.811 45.100 -0.047 0.000 0.632 246 G HN 0.255 nan 8.290 nan 0.000 0.529 247 I N 1.080 121.643 120.570 -0.011 0.000 2.634 247 I HA 0.362 4.533 4.170 0.003 0.000 0.284 247 I C 1.637 177.773 176.117 0.032 0.000 1.124 247 I CA 0.671 61.985 61.300 0.023 0.000 1.417 247 I CB 1.699 39.728 38.000 0.047 0.000 1.396 247 I HN 0.529 nan 8.210 nan 0.000 0.571 248 V N 3.949 123.888 119.914 0.041 0.000 3.432 248 V HA 0.518 4.640 4.120 0.003 0.000 0.298 248 V C 0.022 176.134 176.094 0.030 0.000 1.464 248 V CA -0.145 62.199 62.300 0.072 0.000 1.046 248 V CB 0.344 32.255 31.823 0.146 0.000 0.887 248 V HN 0.716 nan 8.190 nan 0.000 0.441 249 M N 1.545 121.111 119.600 -0.057 0.000 2.449 249 M HA 0.563 5.045 4.480 0.003 0.000 0.291 249 M C -2.908 173.342 176.300 -0.082 0.000 1.148 249 M CA -0.350 54.867 55.300 -0.139 0.000 0.925 249 M CB 2.569 34.807 32.600 -0.603 0.000 1.767 249 M HN 0.251 nan 8.290 nan 0.000 0.503 250 I N 3.443 124.012 120.570 -0.002 0.000 2.465 250 I HA 0.590 4.761 4.170 0.003 0.000 0.291 250 I C -1.188 174.942 176.117 0.022 0.000 1.014 250 I CA 0.127 61.428 61.300 0.001 0.000 1.093 250 I CB 1.707 39.738 38.000 0.052 0.000 1.267 250 I HN 0.778 nan 8.210 nan 0.000 0.431 251 E N 5.608 125.771 120.200 -0.062 0.000 2.210 251 E HA 0.346 4.697 4.350 0.003 0.000 0.266 251 E C -0.870 175.668 176.600 -0.105 0.000 0.883 251 E CA -0.711 55.667 56.400 -0.037 0.000 0.761 251 E CB 1.216 30.867 29.700 -0.081 0.000 1.156 251 E HN 0.625 nan 8.360 nan 0.000 0.412 252 Q N 3.016 122.808 119.800 -0.013 0.000 2.434 252 Q HA -0.167 4.174 4.340 0.003 0.000 0.366 252 Q C -2.371 173.535 176.000 -0.157 0.000 1.398 252 Q CA 0.478 56.272 55.803 -0.014 0.000 1.074 252 Q CB -0.625 28.075 28.738 -0.065 0.000 1.236 252 Q HN 0.530 nan 8.270 nan 0.000 0.329 253 P HA -0.139 nan 4.420 nan 0.000 0.208 253 P C 0.459 177.664 177.300 -0.158 0.000 1.200 253 P CA 1.334 64.241 63.100 -0.322 0.000 0.924 253 P CB 0.098 31.792 31.700 -0.009 0.000 0.774 254 M N -1.750 117.870 119.600 0.033 0.000 2.219 254 M HA 0.359 4.840 4.480 0.003 0.000 0.280 254 M C -2.357 173.973 176.300 0.049 0.000 1.189 254 M CA -2.383 52.962 55.300 0.076 0.000 1.010 254 M CB -1.265 31.399 32.600 0.106 0.000 1.422 254 M HN -0.303 nan 8.290 nan 0.000 0.504 255 P HA 0.177 nan 4.420 nan 0.000 0.277 255 P C 0.113 177.455 177.300 0.069 0.000 1.240 255 P CA -0.322 62.805 63.100 0.045 0.000 0.798 255 P CB 0.489 32.212 31.700 0.037 0.000 0.979 256 K N 1.392 121.837 120.400 0.075 0.000 2.074 256 K HA -0.258 4.063 4.320 0.003 0.000 0.209 256 K C 1.098 177.744 176.600 0.077 0.000 1.048 256 K CA 1.802 58.147 56.287 0.097 0.000 0.926 256 K CB -0.649 31.898 32.500 0.078 0.000 0.713 256 K HN 0.202 nan 8.250 nan 0.000 0.444 257 E N 1.486 121.719 120.200 0.055 0.000 2.147 257 E HA -0.171 4.181 4.350 0.003 0.000 0.199 257 E C 0.578 177.200 176.600 0.036 0.000 1.005 257 E CA 1.415 57.839 56.400 0.041 0.000 0.810 257 E CB -0.191 29.528 29.700 0.032 0.000 0.736 257 E HN 0.495 nan 8.360 nan 0.000 0.460 258 Q N 0.441 120.264 119.800 0.039 0.000 3.207 258 Q HA 0.136 4.478 4.340 0.003 0.000 0.335 258 Q C 0.729 176.745 176.000 0.027 0.000 1.374 258 Q CA -0.299 55.522 55.803 0.029 0.000 1.023 258 Q CB 0.332 29.088 28.738 0.031 0.000 1.576 258 Q HN 0.131 nan 8.270 nan 0.000 0.515 259 L N 0.752 121.990 121.223 0.025 0.000 2.131 259 L HA -0.183 4.159 4.340 0.003 0.000 0.210 259 L C 1.340 178.199 176.870 -0.017 0.000 1.092 259 L CA 1.934 56.777 54.840 0.005 0.000 0.759 259 L CB -0.054 42.021 42.059 0.026 0.000 0.903 259 L HN 0.396 nan 8.230 nan 0.000 0.435 260 D N -0.263 120.139 120.400 0.002 0.000 2.117 260 D HA -0.176 4.466 4.640 0.003 0.000 0.197 260 D C 1.657 177.987 176.300 0.051 0.000 0.987 260 D CA 1.436 55.443 54.000 0.013 0.000 0.829 260 D CB -0.042 40.753 40.800 -0.008 0.000 0.961 260 D HN 0.444 nan 8.370 nan 0.000 0.460 261 D N 0.640 121.063 120.400 0.038 0.000 2.084 261 D HA -0.079 4.562 4.640 0.003 0.000 0.196 261 D C 2.427 178.831 176.300 0.174 0.000 0.985 261 D CA 0.398 54.459 54.000 0.102 0.000 0.826 261 D CB -0.313 40.526 40.800 0.065 0.000 0.978 261 D HN 0.258 nan 8.370 nan 0.000 0.456 262 I N 1.681 122.273 120.570 0.036 0.000 2.091 262 I HA -0.325 3.847 4.170 0.003 0.000 0.239 262 I C 2.644 178.653 176.117 -0.180 0.000 1.061 262 I CA 1.379 62.615 61.300 -0.107 0.000 1.317 262 I CB -0.427 37.403 38.000 -0.283 0.000 1.031 262 I HN -0.075 nan 8.210 nan 0.000 0.401 263 A N 0.399 123.113 122.820 -0.176 0.000 1.869 263 A HA -0.317 4.005 4.320 0.003 0.000 0.218 263 A C 2.107 179.677 177.584 -0.024 0.000 1.203 263 A CA 2.245 54.196 52.037 -0.143 0.000 0.638 263 A CB -1.573 17.388 19.000 -0.064 0.000 0.831 263 A HN 0.691 nan 8.150 nan 0.000 0.450 264 W N 0.826 122.066 121.300 -0.100 0.000 2.302 264 W HA -0.258 4.403 4.660 0.002 0.000 0.320 264 W C 1.974 178.465 176.519 -0.048 0.000 1.241 264 W CA 2.920 60.230 57.345 -0.057 0.000 1.264 264 W CB -0.635 28.804 29.460 -0.035 0.000 1.154 264 W HN 0.124 nan 8.180 nan 0.000 0.483 265 V N 0.532 120.443 119.914 -0.005 0.000 2.594 265 V HA -0.331 3.790 4.120 0.003 0.000 0.253 265 V C 2.148 178.097 176.094 -0.242 0.000 1.069 265 V CA 2.315 64.482 62.300 -0.221 0.000 1.082 265 V CB -1.573 30.286 31.823 0.060 0.000 0.680 265 V HN 0.279 nan 8.190 nan 0.000 0.469 266 T N -0.086 114.353 114.554 -0.191 0.000 2.777 266 T HA -0.199 4.152 4.350 0.003 0.000 0.266 266 T C 1.876 176.481 174.700 -0.159 0.000 1.040 266 T CA 1.500 63.499 62.100 -0.167 0.000 1.141 266 T CB -0.242 68.516 68.868 -0.184 0.000 0.868 266 T HN 0.495 nan 8.240 nan 0.000 0.444 267 Q N 0.966 120.659 119.800 -0.179 0.000 2.436 267 Q HA 0.109 4.451 4.340 0.003 0.000 0.209 267 Q C 1.801 177.703 176.000 -0.164 0.000 0.965 267 Q CA 0.765 56.480 55.803 -0.146 0.000 0.910 267 Q CB -0.084 28.578 28.738 -0.127 0.000 0.980 267 Q HN 0.536 nan 8.270 nan 0.000 0.491 268 Q N -0.856 118.795 119.800 -0.248 0.000 2.282 268 Q HA 0.236 4.577 4.340 0.003 0.000 0.206 268 Q C -0.197 175.748 176.000 -0.092 0.000 0.878 268 Q CA -0.181 55.491 55.803 -0.217 0.000 0.944 268 Q CB 0.966 29.444 28.738 -0.434 0.000 1.100 268 Q HN 0.032 nan 8.270 nan 0.000 0.509 269 S N 1.421 117.049 115.700 -0.121 0.000 2.508 269 S HA 0.242 4.714 4.470 0.003 0.000 0.284 269 S C -1.619 172.959 174.600 -0.036 0.000 1.192 269 S CA -1.654 56.476 58.200 -0.117 0.000 1.070 269 S CB 0.892 64.021 63.200 -0.119 0.000 1.004 269 S HN 0.081 nan 8.310 nan 0.000 0.493 270 P HA 0.144 nan 4.420 nan 0.000 0.230 270 P C -0.362 176.954 177.300 0.027 0.000 1.168 270 P CA 0.201 63.329 63.100 0.046 0.000 0.793 270 P CB 0.199 31.969 31.700 0.117 0.000 0.851 271 L N 0.919 122.146 121.223 0.008 0.000 2.325 271 L HA 0.522 4.863 4.340 0.003 0.000 0.278 271 L C -2.407 174.479 176.870 0.026 0.000 1.023 271 L CA -2.640 52.219 54.840 0.031 0.000 0.811 271 L CB 0.835 42.914 42.059 0.034 0.000 1.249 271 L HN -0.274 nan 8.230 nan 0.000 0.431 272 P HA 0.073 nan 4.420 nan 0.000 0.264 272 P C -0.956 176.351 177.300 0.011 0.000 1.193 272 P CA 0.007 63.113 63.100 0.010 0.000 0.763 272 P CB 0.446 32.225 31.700 0.131 0.000 0.810 273 V N 5.041 124.910 119.914 -0.074 0.000 2.483 273 V HA 0.426 4.547 4.120 0.003 0.000 0.295 273 V C -0.106 175.965 176.094 -0.038 0.000 1.035 273 V CA -0.254 62.077 62.300 0.052 0.000 0.896 273 V CB 0.692 32.570 31.823 0.092 0.000 0.986 273 V HN 0.361 nan 8.190 nan 0.000 0.447 274 F N 2.041 122.038 119.950 0.078 0.000 2.495 274 F HA 0.743 5.272 4.527 0.003 0.000 0.327 274 F C 0.535 176.169 175.800 -0.277 0.000 1.103 274 F CA -0.612 57.360 58.000 -0.046 0.000 0.949 274 F CB 1.829 40.775 39.000 -0.090 0.000 1.142 274 F HN 0.564 nan 8.300 nan 0.000 0.457 275 A N 2.210 124.691 122.820 -0.566 0.000 2.331 275 A HA 0.434 4.756 4.320 0.003 0.000 0.283 275 A C -0.155 177.173 177.584 -0.428 0.000 1.142 275 A CA -0.040 51.307 52.037 -1.150 0.000 0.812 275 A CB 0.667 18.655 19.000 -1.687 0.000 1.074 275 A HN 0.812 nan 8.150 nan 0.000 0.497 276 D N 0.637 120.856 120.400 -0.302 0.000 3.028 276 D HA 0.039 4.681 4.640 0.003 0.000 0.205 276 D C 1.247 177.489 176.300 -0.097 0.000 1.489 276 D CA 0.261 54.178 54.000 -0.138 0.000 1.452 276 D CB -0.217 40.535 40.800 -0.080 0.000 1.052 276 D HN 0.391 nan 8.370 nan 0.000 0.221 277 E N 0.218 120.388 120.200 -0.050 0.000 2.219 277 E HA -0.043 4.308 4.350 0.003 0.000 0.198 277 E C 1.870 178.466 176.600 -0.006 0.000 0.998 277 E CA 0.933 57.330 56.400 -0.004 0.000 0.818 277 E CB -0.151 29.562 29.700 0.021 0.000 0.741 277 E HN 0.064 nan 8.360 nan 0.000 0.477 278 S N -0.419 115.260 115.700 -0.034 0.000 2.561 278 S HA 0.106 4.577 4.470 0.003 0.000 0.225 278 S C 0.524 175.103 174.600 -0.034 0.000 0.977 278 S CA 0.039 58.245 58.200 0.011 0.000 0.926 278 S CB 0.080 63.355 63.200 0.125 0.000 0.769 278 S HN 0.200 nan 8.310 nan 0.000 0.533 279 L N 0.684 121.854 121.223 -0.088 0.000 2.410 279 L HA 0.427 4.769 4.340 0.003 0.000 0.270 279 L C 0.031 176.867 176.870 -0.057 0.000 0.983 279 L CA -0.477 54.318 54.840 -0.076 0.000 0.822 279 L CB 1.506 43.490 42.059 -0.125 0.000 1.285 279 L HN -0.189 nan 8.230 nan 0.000 0.409 280 Q N 3.384 123.158 119.800 -0.043 0.000 2.606 280 Q HA 0.357 4.699 4.340 0.003 0.000 0.215 280 Q C 0.050 176.020 176.000 -0.050 0.000 0.908 280 Q CA 0.684 56.462 55.803 -0.042 0.000 0.908 280 Q CB 0.753 29.470 28.738 -0.036 0.000 1.120 280 Q HN 0.669 nan 8.270 nan 0.000 0.628 281 R N -0.442 120.028 120.500 -0.049 0.000 3.018 281 R HA 0.292 4.634 4.340 0.003 0.000 0.243 281 R C 1.154 177.419 176.300 -0.058 0.000 1.315 281 R CA -0.690 55.377 56.100 -0.055 0.000 1.039 281 R CB 0.405 30.674 30.300 -0.051 0.000 1.315 281 R HN -0.043 nan 8.270 nan 0.000 0.492 282 L N 1.234 122.419 121.223 -0.063 0.000 2.043 282 L HA -0.083 4.258 4.340 0.003 0.000 0.212 282 L C 1.779 178.618 176.870 -0.052 0.000 1.075 282 L CA 2.414 57.213 54.840 -0.069 0.000 0.752 282 L CB -0.881 41.136 42.059 -0.070 0.000 0.891 282 L HN 0.921 nan 8.230 nan 0.000 0.432 283 G N -1.845 106.931 108.800 -0.040 0.000 2.776 283 G HA2 -0.147 3.815 3.960 0.003 0.000 0.209 283 G HA3 -0.147 3.815 3.960 0.003 0.000 0.209 283 G C 0.901 175.788 174.900 -0.021 0.000 1.145 283 G CA 0.656 45.739 45.100 -0.028 0.000 0.791 283 G HN 0.470 nan 8.290 nan 0.000 0.530 284 D N -0.431 119.954 120.400 -0.026 0.000 2.398 284 D HA 0.092 4.734 4.640 0.003 0.000 0.210 284 D C 2.262 178.554 176.300 -0.013 0.000 1.094 284 D CA -0.045 53.947 54.000 -0.015 0.000 0.839 284 D CB 0.953 41.742 40.800 -0.018 0.000 0.963 284 D HN 0.189 nan 8.370 nan 0.000 0.506 285 V N 1.561 121.459 119.914 -0.027 0.000 2.302 285 V HA -0.148 3.974 4.120 0.003 0.000 0.243 285 V C 2.690 178.779 176.094 -0.007 0.000 1.036 285 V CA 1.796 64.079 62.300 -0.028 0.000 1.020 285 V CB -0.686 31.105 31.823 -0.054 0.000 0.657 285 V HN 0.159 nan 8.190 nan 0.000 0.453 286 A N 0.326 123.139 122.820 -0.011 0.000 1.948 286 A HA -0.185 4.136 4.320 0.003 0.000 0.220 286 A C 2.304 179.896 177.584 0.014 0.000 1.177 286 A CA 2.198 54.233 52.037 -0.003 0.000 0.636 286 A CB -0.818 18.177 19.000 -0.009 0.000 0.815 286 A HN 0.625 nan 8.150 nan 0.000 0.449 287 A N -0.994 121.839 122.820 0.020 0.000 2.172 287 A HA 0.185 4.507 4.320 0.003 0.000 0.216 287 A C 1.838 179.460 177.584 0.064 0.000 1.154 287 A CA 1.092 53.150 52.037 0.034 0.000 0.701 287 A CB -0.415 18.604 19.000 0.032 0.000 0.789 287 A HN 0.487 nan 8.150 nan 0.000 0.465 288 L N -1.140 120.133 121.223 0.084 0.000 2.585 288 L HA 0.116 4.458 4.340 0.003 0.000 0.226 288 L C 1.058 178.012 176.870 0.141 0.000 1.113 288 L CA -0.144 54.798 54.840 0.171 0.000 0.876 288 L CB -0.110 42.078 42.059 0.215 0.000 1.072 288 L HN 0.274 nan 8.230 nan 0.000 0.468 289 K N 0.741 121.183 120.400 0.070 0.000 2.489 289 K HA 0.152 4.473 4.320 0.003 0.000 0.278 289 K C 1.194 177.812 176.600 0.029 0.000 1.000 289 K CA 1.060 57.373 56.287 0.043 0.000 1.012 289 K CB 0.453 32.965 32.500 0.019 0.000 0.903 289 K HN 0.189 nan 8.250 nan 0.000 0.485 290 G N 2.858 111.665 108.800 0.012 0.000 2.812 290 G HA2 -0.421 3.541 3.960 0.003 0.000 0.219 290 G HA3 -0.421 3.541 3.960 0.003 0.000 0.219 290 G C 1.062 175.929 174.900 -0.055 0.000 1.275 290 G CA 0.554 45.643 45.100 -0.018 0.000 0.769 290 G HN 0.828 nan 8.290 nan 0.000 0.527 291 A N -0.276 122.505 122.820 -0.064 0.000 1.972 291 A HA 0.514 4.835 4.320 0.003 0.000 0.219 291 A C 0.870 178.181 177.584 -0.454 0.000 1.169 291 A CA 1.759 53.652 52.037 -0.240 0.000 0.635 291 A CB -0.211 18.654 19.000 -0.226 0.000 0.810 291 A HN 0.860 nan 8.150 nan 0.000 0.446 292 F N -3.186 116.729 119.950 -0.058 0.000 2.603 292 F HA 0.387 4.916 4.527 0.003 0.000 0.317 292 F C 1.352 177.053 175.800 -0.165 0.000 1.066 292 F CA -0.344 57.593 58.000 -0.105 0.000 0.941 292 F CB 1.630 40.576 39.000 -0.091 0.000 1.291 292 F HN -0.149 nan 8.300 nan 0.000 0.472 293 T N -0.004 114.515 114.554 -0.059 0.000 2.942 293 T HA 0.320 4.671 4.350 0.003 0.000 0.265 293 T C 0.629 175.113 174.700 -0.359 0.000 1.062 293 T CA 1.035 62.996 62.100 -0.232 0.000 1.139 293 T CB -0.056 68.601 68.868 -0.352 0.000 0.883 293 T HN 0.798 nan 8.240 nan 0.000 0.468 294 G N 0.656 109.135 108.800 -0.534 0.000 2.600 294 G HA2 0.622 4.583 3.960 0.003 0.000 0.293 294 G HA3 0.622 4.583 3.960 0.003 0.000 0.293 294 G C -1.821 173.034 174.900 -0.074 0.000 1.408 294 G CA -1.034 43.845 45.100 -0.369 0.000 0.782 294 G HN 0.412 nan 8.290 nan 0.000 0.482 295 I N -1.764 118.897 120.570 0.152 0.000 2.603 295 I HA 0.714 4.886 4.170 0.003 0.000 0.300 295 I C -1.205 175.021 176.117 0.180 0.000 1.017 295 I CA -1.187 60.159 61.300 0.076 0.000 1.098 295 I CB 2.508 40.490 38.000 -0.029 0.000 1.279 295 I HN 0.316 nan 8.210 nan 0.000 0.437 296 N N 5.703 124.438 118.700 0.059 0.000 2.444 296 N HA 0.512 5.253 4.740 0.003 0.000 0.262 296 N C -1.210 174.304 175.510 0.006 0.000 0.974 296 N CA -0.490 52.576 53.050 0.026 0.000 0.933 296 N CB 1.011 39.483 38.487 -0.024 0.000 1.137 296 N HN 0.682 nan 8.380 nan 0.000 0.498 297 I N 2.638 123.234 120.570 0.043 0.000 2.385 297 I HA 0.321 4.492 4.170 0.003 0.000 0.294 297 I C 0.180 176.348 176.117 0.084 0.000 0.988 297 I CA -0.505 60.825 61.300 0.050 0.000 1.265 297 I CB 1.095 39.133 38.000 0.065 0.000 1.388 297 I HN 0.238 nan 8.210 nan 0.000 0.480 298 K N 5.869 126.300 120.400 0.051 0.000 2.507 298 K HA 0.400 4.722 4.320 0.003 0.000 0.251 298 K C 0.393 177.014 176.600 0.034 0.000 0.943 298 K CA -0.675 55.640 56.287 0.047 0.000 0.794 298 K CB 2.497 35.005 32.500 0.012 0.000 1.188 298 K HN 0.506 nan 8.250 nan 0.000 0.428 299 L N 1.589 122.844 121.223 0.053 0.000 2.043 299 L HA -0.238 4.103 4.340 0.003 0.000 0.212 299 L C 1.920 178.775 176.870 -0.024 0.000 1.075 299 L CA 1.305 56.159 54.840 0.024 0.000 0.752 299 L CB -0.378 41.697 42.059 0.027 0.000 0.891 299 L HN 0.722 nan 8.230 nan 0.000 0.432 300 M N -0.242 119.337 119.600 -0.035 0.000 2.346 300 M HA -0.177 4.305 4.480 0.003 0.000 0.263 300 M C 2.030 178.285 176.300 -0.074 0.000 1.064 300 M CA 1.655 56.917 55.300 -0.064 0.000 1.083 300 M CB -0.893 31.665 32.600 -0.071 0.000 1.399 300 M HN 0.245 nan 8.290 nan 0.000 0.435 301 K N -0.728 119.639 120.400 -0.054 0.000 2.202 301 K HA 0.011 4.333 4.320 0.003 0.000 0.201 301 K C 1.891 178.453 176.600 -0.062 0.000 1.051 301 K CA 1.188 57.441 56.287 -0.057 0.000 0.977 301 K CB 0.085 32.561 32.500 -0.040 0.000 0.792 301 K HN 0.518 nan 8.250 nan 0.000 0.469 302 C N 0.258 119.525 119.300 -0.054 0.000 2.697 302 C HA 0.208 4.670 4.460 0.003 0.000 0.267 302 C C 1.046 175.997 174.990 -0.065 0.000 1.278 302 C CA 0.149 59.132 59.018 -0.059 0.000 1.708 302 C CB -0.798 26.907 27.740 -0.058 0.000 1.860 302 C HN 0.628 nan 8.230 nan 0.000 0.589 303 T N -3.346 111.164 114.554 -0.072 0.000 5.218 303 T HA 0.157 4.509 4.350 0.003 0.000 0.272 303 T C 0.868 175.535 174.700 -0.056 0.000 2.065 303 T CA 1.121 63.174 62.100 -0.079 0.000 3.543 303 T CB -2.232 66.587 68.868 -0.082 0.000 0.904 303 T HN 2.958 nan 8.240 nan 0.000 1.054 304 G N 0.252 109.024 108.800 -0.047 0.000 2.434 304 G HA2 0.180 4.141 3.960 0.003 0.000 0.671 304 G HA3 0.180 4.141 3.960 0.003 0.000 0.671 304 G C 0.416 175.279 174.900 -0.062 0.000 1.280 304 G CA 0.047 45.119 45.100 -0.047 0.000 0.975 304 G HN 0.686 nan 8.290 nan 0.000 0.510 305 M N -0.433 119.074 119.600 -0.155 0.000 2.108 305 M HA -0.067 4.415 4.480 0.003 0.000 0.261 305 M C 2.660 178.878 176.300 -0.137 0.000 1.066 305 M CA 2.190 57.372 55.300 -0.197 0.000 1.107 305 M CB -0.227 31.994 32.600 -0.631 0.000 1.356 305 M HN 0.604 nan 8.290 nan 0.000 0.406 306 R N 0.499 120.937 120.500 -0.104 0.000 2.070 306 R HA -0.212 4.130 4.340 0.003 0.000 0.233 306 R C 2.106 178.429 176.300 0.038 0.000 1.137 306 R CA 2.124 58.280 56.100 0.093 0.000 0.945 306 R CB -0.188 30.218 30.300 0.177 0.000 0.845 306 R HN 0.407 nan 8.270 nan 0.000 0.430 307 E N -0.381 119.808 120.200 -0.018 0.000 2.106 307 E HA -0.158 4.193 4.350 0.003 0.000 0.192 307 E C 1.747 178.270 176.600 -0.128 0.000 0.984 307 E CA 1.131 57.496 56.400 -0.059 0.000 0.806 307 E CB -0.081 29.585 29.700 -0.056 0.000 0.750 307 E HN 0.461 nan 8.360 nan 0.000 0.458 308 A N 1.498 124.222 122.820 -0.160 0.000 1.883 308 A HA -0.217 4.104 4.320 0.003 0.000 0.217 308 A C 2.112 179.400 177.584 -0.493 0.000 1.186 308 A CA 1.400 53.249 52.037 -0.312 0.000 0.624 308 A CB -1.425 17.388 19.000 -0.312 0.000 0.822 308 A HN 0.747 nan 8.150 nan 0.000 0.444 309 W N 0.772 121.652 121.300 -0.700 0.000 2.363 309 W HA -0.178 4.484 4.660 0.003 0.000 0.296 309 W C 1.862 178.082 176.519 -0.498 0.000 1.212 309 W CA 1.729 58.595 57.345 -0.799 0.000 1.260 309 W CB -0.057 28.915 29.460 -0.814 0.000 1.131 309 W HN 0.327 nan 8.180 nan 0.000 0.530 310 K N -0.110 120.110 120.400 -0.302 0.000 2.148 310 K HA -0.170 4.152 4.320 0.003 0.000 0.204 310 K C 2.101 178.497 176.600 -0.340 0.000 1.050 310 K CA 1.706 57.803 56.287 -0.317 0.000 0.942 310 K CB -0.374 32.033 32.500 -0.154 0.000 0.724 310 K HN 0.224 nan 8.250 nan 0.000 0.446 311 M N 0.283 119.696 119.600 -0.312 0.000 2.175 311 M HA -0.146 4.335 4.480 0.003 0.000 0.264 311 M C 2.136 178.221 176.300 -0.359 0.000 1.063 311 M CA 1.151 56.286 55.300 -0.275 0.000 1.119 311 M CB -0.159 32.310 32.600 -0.218 0.000 1.377 311 M HN -0.076 nan 8.290 nan 0.000 0.415 312 V N 0.122 119.734 119.914 -0.503 0.000 2.295 312 V HA -0.261 3.861 4.120 0.003 0.000 0.246 312 V C 2.331 178.033 176.094 -0.653 0.000 1.049 312 V CA 2.344 64.274 62.300 -0.618 0.000 1.024 312 V CB -1.102 30.306 31.823 -0.690 0.000 0.648 312 V HN 0.495 nan 8.190 nan 0.000 0.447 313 T N 0.517 114.675 114.554 -0.660 0.000 2.708 313 T HA -0.195 4.156 4.350 0.003 0.000 0.266 313 T C 1.886 176.419 174.700 -0.278 0.000 1.037 313 T CA 1.921 63.730 62.100 -0.486 0.000 1.146 313 T CB -0.364 68.183 68.868 -0.535 0.000 0.865 313 T HN 0.307 nan 8.240 nan 0.000 0.435 314 L N 1.507 122.574 121.223 -0.258 0.000 2.017 314 L HA 0.101 4.442 4.340 0.003 0.000 0.208 314 L C 2.638 179.436 176.870 -0.121 0.000 1.073 314 L CA 1.983 56.728 54.840 -0.159 0.000 0.745 314 L CB -1.185 40.788 42.059 -0.143 0.000 0.894 314 L HN 0.217 nan 8.230 nan 0.000 0.432 315 A N -1.112 121.611 122.820 -0.161 0.000 1.873 315 A HA -0.302 4.019 4.320 0.003 0.000 0.218 315 A C 2.220 179.800 177.584 -0.007 0.000 1.193 315 A CA 2.153 54.128 52.037 -0.103 0.000 0.629 315 A CB -1.288 17.620 19.000 -0.153 0.000 0.826 315 A HN 0.740 nan 8.150 nan 0.000 0.447 316 H N -1.010 118.008 119.070 -0.087 0.000 2.353 316 H HA -0.018 4.539 4.556 0.003 0.000 0.300 316 H C 2.493 177.781 175.328 -0.066 0.000 1.090 316 H CA 0.672 56.678 56.048 -0.071 0.000 1.327 316 H CB -0.010 29.695 29.762 -0.096 0.000 1.383 316 H HN 0.573 nan 8.280 nan 0.000 0.508 317 A N 0.937 123.784 122.820 0.044 0.000 1.978 317 A HA -0.119 4.203 4.320 0.003 0.000 0.220 317 A C 1.976 179.560 177.584 -0.001 0.000 1.170 317 A CA 1.100 53.136 52.037 -0.001 0.000 0.636 317 A CB -0.438 18.540 19.000 -0.036 0.000 0.810 317 A HN 0.326 nan 8.150 nan 0.000 0.448 318 L N -1.118 120.106 121.223 0.002 0.000 2.653 318 L HA 0.245 4.587 4.340 0.003 0.000 0.232 318 L C 1.567 178.443 176.870 0.011 0.000 1.169 318 L CA 0.362 55.202 54.840 0.001 0.000 0.951 318 L CB -0.368 41.687 42.059 -0.006 0.000 1.181 318 L HN 0.550 nan 8.230 nan 0.000 0.460 319 G N 0.224 109.038 108.800 0.023 0.000 2.168 319 G HA2 -0.320 3.641 3.960 0.003 0.000 0.263 319 G HA3 -0.320 3.641 3.960 0.003 0.000 0.263 319 G C 0.348 175.270 174.900 0.037 0.000 0.977 319 G CA 0.277 45.390 45.100 0.022 0.000 0.659 319 G HN 0.326 nan 8.290 nan 0.000 0.533 320 M N -0.528 119.105 119.600 0.055 0.000 2.291 320 M HA 0.605 5.087 4.480 0.003 0.000 0.324 320 M C 0.935 177.316 176.300 0.136 0.000 1.148 320 M CA -0.598 54.731 55.300 0.049 0.000 1.104 320 M CB 0.768 33.382 32.600 0.022 0.000 1.483 320 M HN 0.021 nan 8.290 nan 0.000 0.467 321 R N 0.566 121.129 120.500 0.106 0.000 2.528 321 R HA 0.664 5.005 4.340 0.003 0.000 0.271 321 R C -1.250 175.283 176.300 0.388 0.000 1.056 321 R CA -0.596 55.674 56.100 0.283 0.000 1.117 321 R CB 0.981 31.459 30.300 0.296 0.000 1.085 321 R HN 0.509 nan 8.270 nan 0.000 0.530 322 V N 3.334 123.517 119.914 0.450 0.000 2.588 322 V HA 0.545 4.667 4.120 0.003 0.000 0.304 322 V C -0.222 176.034 176.094 0.270 0.000 1.042 322 V CA -0.762 61.708 62.300 0.284 0.000 0.877 322 V CB 1.543 33.370 31.823 0.007 0.000 0.996 322 V HN 0.809 nan 8.190 nan 0.000 0.425 323 M N 4.475 124.169 119.600 0.157 0.000 2.619 323 M HA 0.940 5.422 4.480 0.003 0.000 0.297 323 M C -1.870 174.471 176.300 0.068 0.000 1.229 323 M CA -0.825 54.484 55.300 0.015 0.000 0.860 323 M CB 2.477 34.881 32.600 -0.326 0.000 1.741 323 M HN 0.389 nan 8.290 nan 0.000 0.462 324 V N 1.639 121.590 119.914 0.061 0.000 2.604 324 V HA 0.960 5.081 4.120 0.003 0.000 0.305 324 V C -0.268 175.835 176.094 0.014 0.000 1.043 324 V CA 0.123 62.472 62.300 0.082 0.000 0.888 324 V CB 1.726 33.576 31.823 0.046 0.000 0.995 324 V HN 1.109 nan 8.190 nan 0.000 0.429 325 G N 3.835 112.646 108.800 0.019 0.000 3.175 325 G HA2 0.833 4.795 3.960 0.003 0.000 0.255 325 G HA3 0.833 4.795 3.960 0.003 0.000 0.255 325 G C -0.570 174.332 174.900 0.003 0.000 1.352 325 G CA -0.168 44.932 45.100 -0.000 0.000 1.037 325 G HN 1.687 nan 8.290 nan 0.000 0.556 326 C N -2.465 116.837 119.300 0.004 0.000 3.275 326 C HA 0.809 5.271 4.460 0.003 0.000 0.340 326 C C -0.483 174.505 174.990 -0.004 0.000 1.366 326 C CA -1.100 57.915 59.018 -0.005 0.000 1.227 326 C CB 0.718 28.449 27.740 -0.015 0.000 1.512 326 C HN 0.721 nan 8.230 nan 0.000 0.461 327 M N 1.755 121.336 119.600 -0.032 0.000 2.799 327 M HA 0.499 4.981 4.480 0.003 0.000 0.274 327 M C 0.602 176.826 176.300 -0.125 0.000 1.137 327 M CA -0.143 55.120 55.300 -0.062 0.000 0.897 327 M CB 0.664 33.212 32.600 -0.086 0.000 1.567 327 M HN 0.981 nan 8.290 nan 0.000 0.536 328 T N -0.319 114.093 114.554 -0.237 0.000 2.769 328 T HA 0.476 4.828 4.350 0.003 0.000 0.293 328 T C -0.283 174.338 174.700 -0.133 0.000 0.931 328 T CA -0.338 61.601 62.100 -0.268 0.000 1.139 328 T CB 0.025 68.642 68.868 -0.419 0.000 0.881 328 T HN 0.507 nan 8.240 nan 0.000 0.532 329 E N 1.402 121.560 120.200 -0.070 0.000 2.433 329 E HA 0.535 4.886 4.350 0.003 0.000 0.273 329 E C 0.171 176.787 176.600 0.026 0.000 0.950 329 E CA -1.148 55.242 56.400 -0.018 0.000 0.796 329 E CB 1.811 31.498 29.700 -0.021 0.000 1.330 329 E HN 0.805 nan 8.360 nan 0.000 0.455 330 T N -1.991 112.605 114.554 0.070 0.000 2.770 330 T HA 0.151 4.503 4.350 0.003 0.000 0.281 330 T C 0.928 175.683 174.700 0.092 0.000 0.981 330 T CA -0.511 61.661 62.100 0.121 0.000 0.955 330 T CB 0.957 69.948 68.868 0.205 0.000 1.060 330 T HN 0.220 nan 8.240 nan 0.000 0.531 331 S N -0.579 115.199 115.700 0.130 0.000 2.547 331 S HA -0.045 4.426 4.470 0.003 0.000 0.235 331 S C 2.028 176.599 174.600 -0.047 0.000 0.980 331 S CA 0.444 58.684 58.200 0.067 0.000 0.941 331 S CB -1.101 62.163 63.200 0.107 0.000 0.763 331 S HN 0.775 nan 8.310 nan 0.000 0.532 332 C N 1.829 121.060 119.300 -0.115 0.000 2.473 332 C HA 0.082 4.544 4.460 0.003 0.000 0.279 332 C C 2.882 177.766 174.990 -0.178 0.000 1.250 332 C CA 0.975 59.773 59.018 -0.366 0.000 1.713 332 C CB -1.343 26.117 27.740 -0.466 0.000 2.066 332 C HN 0.572 nan 8.230 nan 0.000 0.474 333 A N 0.538 123.302 122.820 -0.093 0.000 1.968 333 A HA 0.055 4.376 4.320 0.003 0.000 0.217 333 A C 2.085 179.635 177.584 -0.055 0.000 1.169 333 A CA 1.559 53.557 52.037 -0.065 0.000 0.638 333 A CB -0.545 18.430 19.000 -0.042 0.000 0.812 333 A HN 0.611 nan 8.150 nan 0.000 0.446 334 I N 0.245 120.788 120.570 -0.044 0.000 2.226 334 I HA -0.152 4.019 4.170 0.003 0.000 0.245 334 I C 2.477 178.562 176.117 -0.054 0.000 1.100 334 I CA 1.632 62.909 61.300 -0.038 0.000 1.374 334 I CB -1.476 36.520 38.000 -0.008 0.000 1.057 334 I HN 0.215 nan 8.210 nan 0.000 0.413 335 S N 1.017 116.685 115.700 -0.054 0.000 2.383 335 S HA -0.050 4.421 4.470 0.003 0.000 0.227 335 S C 2.266 176.838 174.600 -0.047 0.000 1.026 335 S CA 1.115 59.287 58.200 -0.047 0.000 0.981 335 S CB -0.252 62.917 63.200 -0.050 0.000 0.818 335 S HN 0.526 nan 8.310 nan 0.000 0.472 336 A N 1.640 124.423 122.820 -0.062 0.000 1.908 336 A HA 0.005 4.327 4.320 0.003 0.000 0.218 336 A C 2.311 179.882 177.584 -0.022 0.000 1.181 336 A CA 1.845 53.854 52.037 -0.047 0.000 0.627 336 A CB -0.999 17.960 19.000 -0.068 0.000 0.818 336 A HN 0.531 nan 8.150 nan 0.000 0.445 337 A N -1.022 121.745 122.820 -0.089 0.000 2.016 337 A HA 0.072 4.393 4.320 0.003 0.000 0.217 337 A C 2.296 179.543 177.584 -0.562 0.000 1.162 337 A CA 1.580 53.447 52.037 -0.284 0.000 0.662 337 A CB -0.590 18.291 19.000 -0.198 0.000 0.812 337 A HN 0.429 nan 8.150 nan 0.000 0.450 338 S N 0.122 115.666 115.700 -0.260 0.000 2.447 338 S HA -0.130 4.342 4.470 0.003 0.000 0.233 338 S C 1.907 176.444 174.600 -0.105 0.000 1.006 338 S CA 0.921 59.002 58.200 -0.198 0.000 0.957 338 S CB -0.217 62.930 63.200 -0.088 0.000 0.773 338 S HN 0.551 nan 8.310 nan 0.000 0.507 339 Q N 0.621 120.428 119.800 0.012 0.000 2.234 339 Q HA -0.091 4.251 4.340 0.003 0.000 0.206 339 Q C 1.444 177.727 176.000 0.472 0.000 0.980 339 Q CA 1.053 57.015 55.803 0.266 0.000 0.869 339 Q CB -0.341 28.567 28.738 0.284 0.000 0.912 339 Q HN 0.875 nan 8.270 nan 0.000 0.436 340 F N -1.405 118.775 119.950 0.383 0.000 2.654 340 F HA 0.330 4.859 4.527 0.003 0.000 0.303 340 F C 1.580 177.500 175.800 0.201 0.000 1.099 340 F CA 0.145 58.306 58.000 0.268 0.000 1.270 340 F CB -0.537 38.494 39.000 0.051 0.000 1.024 340 F HN -0.109 nan 8.300 nan 0.000 0.548 341 S N 0.127 115.795 115.700 -0.055 0.000 2.442 341 S HA -0.018 4.454 4.470 0.003 0.000 0.236 341 S C -0.869 173.784 174.600 0.089 0.000 1.007 341 S CA 0.514 58.694 58.200 -0.033 0.000 0.965 341 S CB -1.593 61.540 63.200 -0.113 0.000 0.773 341 S HN 0.289 nan 8.310 nan 0.000 0.504 342 P HA 0.212 nan 4.420 nan 0.000 0.230 342 P C 0.957 178.364 177.300 0.178 0.000 1.158 342 P CA 1.198 64.370 63.100 0.121 0.000 0.769 342 P CB -0.139 31.633 31.700 0.120 0.000 0.807 343 A N -1.100 121.885 122.820 0.275 0.000 2.308 343 A HA 0.251 4.573 4.320 0.003 0.000 0.217 343 A C 0.903 178.672 177.584 0.310 0.000 1.216 343 A CA 0.039 52.266 52.037 0.316 0.000 0.864 343 A CB -0.556 18.700 19.000 0.426 0.000 0.902 343 A HN 0.138 nan 8.150 nan 0.000 0.499 344 V N -3.692 116.361 119.914 0.232 0.000 3.267 344 V HA 0.602 4.724 4.120 0.003 0.000 0.317 344 V C 0.243 176.396 176.094 0.099 0.000 1.131 344 V CA -0.356 62.063 62.300 0.198 0.000 1.031 344 V CB 1.335 33.264 31.823 0.177 0.000 1.159 344 V HN 0.097 nan 8.190 nan 0.000 0.454 345 D N -0.670 119.773 120.400 0.072 0.000 2.463 345 D HA 0.303 4.945 4.640 0.003 0.000 0.237 345 D C -0.235 175.787 176.300 -0.465 0.000 1.013 345 D CA 1.128 55.045 54.000 -0.138 0.000 0.910 345 D CB 0.263 41.075 40.800 0.019 0.000 1.080 345 D HN 0.487 nan 8.370 nan 0.000 0.498 346 F N 0.020 119.923 119.950 -0.077 0.000 2.588 346 F HA 0.697 5.225 4.527 0.002 0.000 0.314 346 F C -0.533 175.199 175.800 -0.112 0.000 1.069 346 F CA -1.329 56.590 58.000 -0.135 0.000 0.931 346 F CB 2.129 40.947 39.000 -0.304 0.000 1.260 346 F HN -0.267 nan 8.300 nan 0.000 0.465 347 A N 1.416 124.302 122.820 0.110 0.000 2.427 347 A HA 0.572 4.893 4.320 0.003 0.000 0.298 347 A C -1.835 175.778 177.584 0.047 0.000 1.036 347 A CA -0.543 51.520 52.037 0.045 0.000 0.701 347 A CB 1.347 20.356 19.000 0.016 0.000 1.250 347 A HN 0.666 nan 8.150 nan 0.000 0.412 348 D N 2.649 123.058 120.400 0.014 0.000 2.460 348 D HA 0.461 5.103 4.640 0.003 0.000 0.268 348 D C -0.905 175.400 176.300 0.009 0.000 1.153 348 D CA 0.079 54.083 54.000 0.007 0.000 0.929 348 D CB 0.103 40.891 40.800 -0.020 0.000 1.015 348 D HN 0.336 nan 8.370 nan 0.000 0.502 349 L N 3.117 124.357 121.223 0.028 0.000 2.784 349 L HA 0.331 4.673 4.340 0.003 0.000 0.241 349 L C 0.119 177.030 176.870 0.068 0.000 1.352 349 L CA -0.277 54.578 54.840 0.024 0.000 0.911 349 L CB 0.742 42.800 42.059 -0.002 0.000 1.227 349 L HN 0.244 nan 8.230 nan 0.000 0.501 350 D N -1.325 119.119 120.400 0.073 0.000 2.469 350 D HA 0.035 4.676 4.640 0.003 0.000 0.215 350 D C 1.584 177.939 176.300 0.092 0.000 1.154 350 D CA 0.255 54.336 54.000 0.135 0.000 0.832 350 D CB 0.421 41.320 40.800 0.165 0.000 1.008 350 D HN 0.241 nan 8.370 nan 0.000 0.506 351 G N 2.720 111.539 108.800 0.032 0.000 2.624 351 G HA2 -0.429 3.532 3.960 0.003 0.000 0.221 351 G HA3 -0.429 3.532 3.960 0.003 0.000 0.221 351 G C 1.470 176.374 174.900 0.006 0.000 1.169 351 G CA 1.541 46.633 45.100 -0.013 0.000 0.771 351 G HN 0.513 nan 8.290 nan 0.000 0.598 352 N N 1.025 119.752 118.700 0.044 0.000 2.309 352 N HA -0.040 4.701 4.740 0.003 0.000 0.182 352 N C 2.174 177.740 175.510 0.093 0.000 1.018 352 N CA 1.011 54.100 53.050 0.064 0.000 0.876 352 N CB -0.518 38.013 38.487 0.073 0.000 0.972 352 N HN 0.430 nan 8.380 nan 0.000 0.434 353 L N 0.222 121.529 121.223 0.141 0.000 2.291 353 L HA 0.059 4.401 4.340 0.003 0.000 0.214 353 L C 2.020 179.016 176.870 0.211 0.000 1.120 353 L CA 0.500 55.464 54.840 0.207 0.000 0.799 353 L CB -0.252 42.013 42.059 0.343 0.000 0.925 353 L HN 0.082 nan 8.230 nan 0.000 0.446 354 L N 0.138 121.444 121.223 0.137 0.000 2.558 354 L HA 0.142 4.484 4.340 0.003 0.000 0.225 354 L C 0.926 177.817 176.870 0.035 0.000 1.128 354 L CA 0.058 54.957 54.840 0.099 0.000 0.868 354 L CB -0.087 41.974 42.059 0.002 0.000 1.006 354 L HN 0.255 nan 8.230 nan 0.000 0.454 355 I N -3.890 116.696 120.570 0.027 0.000 2.707 355 I HA 0.353 4.525 4.170 0.003 0.000 0.309 355 I C 0.986 177.115 176.117 0.020 0.000 1.001 355 I CA -0.467 60.836 61.300 0.004 0.000 1.129 355 I CB 1.914 39.918 38.000 0.006 0.000 1.308 355 I HN -0.085 nan 8.210 nan 0.000 0.466 356 S N 0.903 116.603 115.700 0.000 0.000 2.523 356 S HA 0.095 4.566 4.470 0.003 0.000 0.217 356 S C 0.533 175.146 174.600 0.021 0.000 0.996 356 S CA -0.145 58.057 58.200 0.004 0.000 0.921 356 S CB -0.534 62.650 63.200 -0.026 0.000 0.829 356 S HN 0.865 nan 8.310 nan 0.000 0.495 357 N N 1.146 119.870 118.700 0.040 0.000 2.541 357 N HA 0.179 4.920 4.740 0.003 0.000 0.297 357 N C -1.155 174.461 175.510 0.178 0.000 1.503 357 N CA -0.405 52.697 53.050 0.087 0.000 0.919 357 N CB -0.093 38.416 38.487 0.036 0.000 1.305 357 N HN 0.097 nan 8.380 nan 0.000 0.501 358 D N 1.623 122.091 120.400 0.113 0.000 2.458 358 D HA -0.012 4.630 4.640 0.003 0.000 0.243 358 D C 1.110 177.420 176.300 0.017 0.000 1.146 358 D CA 0.029 54.090 54.000 0.101 0.000 0.877 358 D CB 0.958 41.807 40.800 0.083 0.000 1.176 358 D HN 0.452 nan 8.370 nan 0.000 0.461 359 R N 2.544 122.974 120.500 -0.116 0.000 2.432 359 R HA 0.205 4.546 4.340 0.003 0.000 0.260 359 R C -0.373 175.514 176.300 -0.688 0.000 0.935 359 R CA -0.276 55.569 56.100 -0.425 0.000 1.080 359 R CB 0.090 29.973 30.300 -0.695 0.000 1.155 359 R HN 0.135 nan 8.270 nan 0.000 0.531 360 F N 0.812 120.699 119.950 -0.106 0.000 2.588 360 F HA 0.425 4.954 4.527 0.003 0.000 0.314 360 F C -0.291 175.472 175.800 -0.063 0.000 1.069 360 F CA -1.234 56.693 58.000 -0.121 0.000 0.931 360 F CB 2.219 41.129 39.000 -0.151 0.000 1.260 360 F HN -0.254 nan 8.300 nan 0.000 0.465 361 K N 1.121 121.618 120.400 0.161 0.000 2.449 361 K HA 0.684 5.005 4.320 0.003 0.000 0.257 361 K C -0.257 176.393 176.600 0.084 0.000 0.989 361 K CA -0.231 56.111 56.287 0.090 0.000 0.916 361 K CB 0.916 33.448 32.500 0.054 0.000 1.136 361 K HN 0.881 nan 8.250 nan 0.000 0.439 362 G N 1.938 110.776 108.800 0.064 0.000 3.392 362 G HA2 0.263 4.224 3.960 0.003 0.000 0.185 362 G HA3 0.263 4.224 3.960 0.003 0.000 0.185 362 G C -0.362 174.554 174.900 0.028 0.000 1.206 362 G CA -0.226 44.895 45.100 0.034 0.000 0.776 362 G HN 0.466 nan 8.290 nan 0.000 0.697 363 V N -0.326 119.599 119.914 0.018 0.000 2.673 363 V HA 0.434 4.556 4.120 0.003 0.000 0.303 363 V C -0.441 175.666 176.094 0.021 0.000 1.046 363 V CA -0.411 61.897 62.300 0.013 0.000 1.126 363 V CB 0.917 32.741 31.823 0.002 0.000 0.934 363 V HN 0.467 nan 8.190 nan 0.000 0.487 364 E N 2.875 123.082 120.200 0.012 0.000 2.249 364 E HA 0.605 4.957 4.350 0.003 0.000 0.263 364 E C -0.984 175.619 176.600 0.006 0.000 0.950 364 E CA -0.853 55.554 56.400 0.012 0.000 0.827 364 E CB 2.358 32.057 29.700 -0.001 0.000 1.220 364 E HN 0.617 nan 8.360 nan 0.000 0.411 365 V N 1.741 121.655 119.914 0.001 0.000 2.350 365 V HA 0.290 4.412 4.120 0.003 0.000 0.276 365 V C -0.287 175.759 176.094 -0.081 0.000 1.028 365 V CA -0.617 61.671 62.300 -0.020 0.000 0.860 365 V CB 1.375 33.200 31.823 0.004 0.000 0.990 365 V HN 0.321 nan 8.190 nan 0.000 0.453 366 V N 5.046 124.913 119.914 -0.077 0.000 2.525 366 V HA 0.503 4.624 4.120 0.003 0.000 0.299 366 V C 0.231 176.269 176.094 -0.092 0.000 1.034 366 V CA -0.861 61.388 62.300 -0.086 0.000 0.863 366 V CB 1.614 33.403 31.823 -0.057 0.000 0.999 366 V HN 0.930 nan 8.190 nan 0.000 0.423 367 N N 3.656 122.287 118.700 -0.116 0.000 2.725 367 N HA -0.214 4.527 4.740 0.003 0.000 0.249 367 N C 1.240 176.686 175.510 -0.107 0.000 1.103 367 N CA 1.647 54.636 53.050 -0.102 0.000 0.707 367 N CB -1.115 37.334 38.487 -0.064 0.000 1.043 367 N HN 1.630 nan 8.380 nan 0.000 0.553 368 G N -1.429 107.266 108.800 -0.175 0.000 2.184 368 G HA2 -0.372 3.590 3.960 0.003 0.000 0.264 368 G HA3 -0.372 3.590 3.960 0.003 0.000 0.264 368 G C 0.090 174.983 174.900 -0.010 0.000 0.975 368 G CA 1.070 46.088 45.100 -0.137 0.000 0.642 368 G HN 0.503 nan 8.290 nan 0.000 0.536 369 K N 0.248 120.632 120.400 -0.027 0.000 2.123 369 K HA 0.534 4.855 4.320 0.003 0.000 0.259 369 K C 0.480 177.080 176.600 -0.000 0.000 0.960 369 K CA -1.056 55.230 56.287 -0.003 0.000 0.872 369 K CB 1.412 33.899 32.500 -0.021 0.000 1.079 369 K HN 0.026 nan 8.250 nan 0.000 0.440 370 I N 2.521 123.096 120.570 0.008 0.000 2.618 370 I HA 0.005 4.176 4.170 0.003 0.000 0.284 370 I C 0.247 176.345 176.117 -0.031 0.000 1.146 370 I CA 0.655 61.955 61.300 -0.000 0.000 1.425 370 I CB 0.437 38.431 38.000 -0.010 0.000 1.383 370 I HN 0.507 nan 8.210 nan 0.000 0.562 371 T N 7.785 122.320 114.554 -0.031 0.000 2.847 371 T HA 0.505 4.857 4.350 0.003 0.000 0.291 371 T C 0.035 174.706 174.700 -0.049 0.000 0.998 371 T CA -0.547 61.524 62.100 -0.049 0.000 0.967 371 T CB 1.128 69.973 68.868 -0.038 0.000 0.954 371 T HN 0.229 nan 8.240 nan 0.000 0.441 372 L N 4.237 125.407 121.223 -0.089 0.000 2.350 372 L HA 0.445 4.786 4.340 0.003 0.000 0.275 372 L C 0.855 177.710 176.870 -0.026 0.000 1.099 372 L CA -0.802 53.994 54.840 -0.072 0.000 0.808 372 L CB 0.596 42.533 42.059 -0.203 0.000 1.149 372 L HN 0.685 nan 8.230 nan 0.000 0.442 373 N N -0.109 118.614 118.700 0.038 0.000 2.538 373 N HA 0.188 4.929 4.740 0.003 0.000 0.292 373 N C -0.269 175.316 175.510 0.126 0.000 1.262 373 N CA -0.699 52.385 53.050 0.057 0.000 0.976 373 N CB 0.553 39.067 38.487 0.046 0.000 1.161 373 N HN 0.361 nan 8.380 nan 0.000 0.598 374 D N -0.870 119.591 120.400 0.102 0.000 2.340 374 D HA 0.167 4.809 4.640 0.003 0.000 0.217 374 D C -0.021 176.312 176.300 0.054 0.000 1.081 374 D CA -0.043 54.023 54.000 0.110 0.000 0.842 374 D CB -0.138 40.707 40.800 0.075 0.000 0.934 374 D HN 0.370 nan 8.370 nan 0.000 0.511 375 L N 2.826 124.081 121.223 0.052 0.000 2.514 375 L HA 0.086 4.427 4.340 0.003 0.000 0.280 375 L C -1.795 175.077 176.870 0.003 0.000 1.223 375 L CA -1.033 53.826 54.840 0.030 0.000 0.864 375 L CB -0.014 42.071 42.059 0.044 0.000 1.118 375 L HN -0.168 nan 8.230 nan 0.000 0.494 376 P HA 0.220 nan 4.420 nan 0.000 0.274 376 P C 0.353 177.634 177.300 -0.031 0.000 1.237 376 P CA 0.416 63.472 63.100 -0.072 0.000 0.793 376 P CB 1.480 33.135 31.700 -0.074 0.000 0.977 377 G N 2.508 111.274 108.800 -0.055 0.000 2.554 377 G HA2 -0.279 3.682 3.960 0.003 0.000 0.253 377 G HA3 -0.279 3.682 3.960 0.003 0.000 0.253 377 G C 0.764 175.777 174.900 0.189 0.000 1.172 377 G CA 0.173 45.341 45.100 0.113 0.000 0.950 377 G HN 0.602 nan 8.290 nan 0.000 0.557 378 I N -0.290 120.350 120.570 0.116 0.000 3.578 378 I HA 0.504 4.676 4.170 0.003 0.000 0.295 378 I C 1.607 177.744 176.117 0.032 0.000 1.280 378 I CA 1.067 62.401 61.300 0.056 0.000 1.347 378 I CB -0.089 37.898 38.000 -0.023 0.000 1.051 378 I HN 2.350 nan 8.210 nan 0.000 0.460 379 G N 2.317 111.139 108.800 0.037 0.000 2.171 379 G HA2 -0.166 3.795 3.960 0.003 0.000 0.238 379 G HA3 -0.166 3.795 3.960 0.003 0.000 0.238 379 G C 0.015 174.925 174.900 0.017 0.000 1.039 379 G CA 0.127 45.250 45.100 0.039 0.000 0.759 379 G HN 0.780 nan 8.290 nan 0.000 0.501 380 V N -3.114 116.796 119.914 -0.006 0.000 3.046 380 V HA 0.941 5.062 4.120 0.003 0.000 0.316 380 V C 0.124 176.259 176.094 0.068 0.000 1.104 380 V CA -1.193 61.100 62.300 -0.012 0.000 1.006 380 V CB 2.334 34.035 31.823 -0.203 0.000 1.058 380 V HN 0.694 nan 8.190 nan 0.000 0.440 381 M N 2.571 122.246 119.600 0.125 0.000 2.197 381 M HA 0.497 4.979 4.480 0.003 0.000 0.301 381 M C -0.305 176.094 176.300 0.166 0.000 0.987 381 M CA -0.596 54.785 55.300 0.134 0.000 0.921 381 M CB 1.681 34.331 32.600 0.083 0.000 1.569 381 M HN 1.018 nan 8.290 nan 0.000 0.431 382 K N 0.000 120.458 120.400 0.097 0.000 2.780 382 K HA 0.000 4.322 4.320 0.003 0.000 0.191 382 K CA 0.000 56.179 56.287 -0.180 0.000 0.838 382 K CB 0.000 32.346 32.500 -0.257 0.000 1.064 382 K HN 0.000 nan 8.250 nan 0.000 0.543