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 3fyo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDIKINDITL GNNSPFVLFG GICVLESLDS TLQTCAHYVE VTRKLGIPYI DATA SEQUENCE FKASFDKANR SSIHSYRGVG LEEGLKIFEK VKAEFGIPVI TDVHEPHQCQ DATA SEQUENCE PVAEVCDVIQ LPAFLARQTD LVVAMAKTGN VVNIKKPQFL SPSQMKNIVE DATA SEQUENCE KFHEAGNGKL ILCERGSSFG YDNLVVDMLG FGVMKQTCGN LPVIFDVTHS DATA SEQUENCE LXXXXXXXXX XXXXRAQALD LALAGMATRL AGLFLESHPX XXXXXXXXXX DATA SEQUENCE ALPLHLLEDF LIRIKALDDL IKSQPILTIE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 D N 4.186 124.598 120.400 0.019 0.000 2.294 2 D HA 0.712 5.352 4.640 0.002 0.000 0.250 2 D C -0.588 175.725 176.300 0.020 0.000 1.058 2 D CA 0.056 54.069 54.000 0.022 0.000 0.950 2 D CB 1.662 42.473 40.800 0.018 0.000 1.158 2 D HN 0.536 nan 8.370 nan 0.000 0.453 3 I N 0.972 121.557 120.570 0.025 0.000 2.533 3 I HA 0.172 4.343 4.170 0.002 0.000 0.290 3 I C -0.184 175.942 176.117 0.016 0.000 1.056 3 I CA -0.967 60.345 61.300 0.021 0.000 1.057 3 I CB 1.738 39.754 38.000 0.027 0.000 1.240 3 I HN -0.169 nan 8.210 nan 0.000 0.423 4 K N 7.065 127.469 120.400 0.007 0.000 2.248 4 K HA 0.550 4.871 4.320 0.002 0.000 0.281 4 K C -0.641 175.955 176.600 -0.006 0.000 1.054 4 K CA -0.268 56.018 56.287 -0.002 0.000 0.903 4 K CB 1.532 34.030 32.500 -0.004 0.000 1.077 4 K HN 0.532 nan 8.250 nan 0.000 0.474 5 I N 4.592 125.152 120.570 -0.017 0.000 2.428 5 I HA 0.050 4.221 4.170 0.002 0.000 0.279 5 I C 0.192 176.287 176.117 -0.037 0.000 1.040 5 I CA -0.377 60.906 61.300 -0.027 0.000 1.171 5 I CB 0.508 38.485 38.000 -0.039 0.000 1.312 5 I HN 0.620 nan 8.210 nan 0.000 0.470 6 N N 3.667 122.351 118.700 -0.027 0.000 1.347 6 N HA -0.290 4.451 4.740 0.002 0.000 0.141 6 N C 0.521 176.017 175.510 -0.022 0.000 0.677 6 N CA 2.053 55.090 53.050 -0.023 0.000 1.016 6 N CB -0.505 37.966 38.487 -0.027 0.000 1.268 6 N HN 0.570 nan 8.380 nan 0.000 0.487 7 D N 1.024 121.409 120.400 -0.026 0.000 2.340 7 D HA 0.278 4.919 4.640 0.002 0.000 0.217 7 D C 0.239 176.520 176.300 -0.031 0.000 1.081 7 D CA 0.120 54.106 54.000 -0.023 0.000 0.842 7 D CB 0.184 40.974 40.800 -0.017 0.000 0.934 7 D HN 0.350 nan 8.370 nan 0.000 0.511 8 I N 0.973 121.517 120.570 -0.043 0.000 2.396 8 I HA 0.072 4.243 4.170 0.002 0.000 0.292 8 I C 0.353 176.449 176.117 -0.035 0.000 0.999 8 I CA 0.006 61.273 61.300 -0.054 0.000 1.310 8 I CB 1.461 39.405 38.000 -0.093 0.000 1.404 8 I HN -0.346 nan 8.210 nan 0.000 0.496 9 T N 7.430 121.968 114.554 -0.026 0.000 2.733 9 T HA 0.397 4.748 4.350 0.002 0.000 0.294 9 T C -0.444 174.258 174.700 0.003 0.000 0.956 9 T CA -0.318 61.778 62.100 -0.008 0.000 0.987 9 T CB 0.745 69.611 68.868 -0.003 0.000 0.920 9 T HN 0.214 nan 8.240 nan 0.000 0.470 10 L N 3.969 125.205 121.223 0.022 0.000 2.287 10 L HA 0.823 5.164 4.340 0.002 0.000 0.287 10 L C 0.095 177.002 176.870 0.062 0.000 1.022 10 L CA 0.377 55.252 54.840 0.059 0.000 0.814 10 L CB 0.609 42.727 42.059 0.098 0.000 1.217 10 L HN 0.780 nan 8.230 nan 0.000 0.420 11 G N 2.940 111.782 108.800 0.069 0.000 2.547 11 G HA2 0.121 4.082 3.960 0.002 0.000 0.291 11 G HA3 0.121 4.082 3.960 0.002 0.000 0.291 11 G C -0.346 174.588 174.900 0.057 0.000 1.471 11 G CA -0.697 44.437 45.100 0.056 0.000 0.798 11 G HN 0.408 nan 8.290 nan 0.000 0.504 12 N N 0.051 118.777 118.700 0.042 0.000 2.550 12 N HA -0.055 4.686 4.740 0.002 0.000 0.186 12 N C 0.965 176.491 175.510 0.026 0.000 1.110 12 N CA 0.513 53.581 53.050 0.031 0.000 0.912 12 N CB 0.313 38.810 38.487 0.017 0.000 0.968 12 N HN 0.410 nan 8.380 nan 0.000 0.448 13 N N -0.262 118.455 118.700 0.029 0.000 2.235 13 N HA 0.146 4.887 4.740 0.002 0.000 0.231 13 N C -0.878 174.651 175.510 0.032 0.000 1.177 13 N CA -0.036 53.029 53.050 0.025 0.000 0.874 13 N CB 0.536 39.034 38.487 0.017 0.000 1.097 13 N HN -0.104 nan 8.380 nan 0.000 0.518 14 S N 0.641 116.367 115.700 0.043 0.000 2.718 14 S HA 0.587 5.058 4.470 0.002 0.000 0.300 14 S C -2.605 172.035 174.600 0.066 0.000 1.117 14 S CA -1.060 57.166 58.200 0.043 0.000 1.002 14 S CB 1.679 64.900 63.200 0.035 0.000 1.092 14 S HN 0.059 nan 8.310 nan 0.000 0.542 15 P HA 0.093 nan 4.420 nan 0.000 0.265 15 P C -0.272 177.079 177.300 0.086 0.000 1.193 15 P CA -0.226 62.919 63.100 0.075 0.000 0.765 15 P CB -0.137 31.571 31.700 0.014 0.000 0.823 16 F N 2.880 122.852 119.950 0.038 0.000 2.563 16 F HA 0.271 4.799 4.527 0.002 0.000 0.363 16 F C -0.551 175.290 175.800 0.069 0.000 1.123 16 F CA -0.617 57.423 58.000 0.066 0.000 1.307 16 F CB 0.079 39.124 39.000 0.075 0.000 1.115 16 F HN 0.003 nan 8.300 nan 0.000 0.592 17 V N 6.176 126.104 119.914 0.023 0.000 2.394 17 V HA 0.254 4.375 4.120 0.002 0.000 0.282 17 V C -0.259 175.855 176.094 0.034 0.000 1.031 17 V CA -0.863 61.347 62.300 -0.149 0.000 0.881 17 V CB 1.194 32.922 31.823 -0.158 0.000 0.982 17 V HN 0.838 nan 8.190 nan 0.000 0.451 18 L N 6.125 127.301 121.223 -0.080 0.000 2.281 18 L HA 0.502 4.843 4.340 0.002 0.000 0.285 18 L C -0.789 176.093 176.870 0.020 0.000 1.074 18 L CA 0.398 55.357 54.840 0.199 0.000 0.817 18 L CB 0.178 42.396 42.059 0.265 0.000 1.168 18 L HN 0.448 nan 8.230 nan 0.000 0.434 19 F N 4.642 124.606 119.950 0.023 0.000 2.313 19 F HA 0.672 5.200 4.527 0.001 0.000 0.369 19 F C 0.948 176.522 175.800 -0.377 0.000 1.109 19 F CA -0.458 57.406 58.000 -0.227 0.000 1.132 19 F CB 1.131 39.990 39.000 -0.235 0.000 1.291 19 F HN 0.577 nan 8.300 nan 0.000 0.496 20 G N 0.562 109.239 108.800 -0.205 0.000 2.638 20 G HA2 0.674 4.634 3.960 0.002 0.000 0.302 20 G HA3 0.674 4.634 3.960 0.002 0.000 0.302 20 G C -0.527 173.923 174.900 -0.750 0.000 1.365 20 G CA -0.343 44.561 45.100 -0.327 0.000 0.987 20 G HN 0.937 nan 8.290 nan 0.000 0.495 21 G N 0.326 108.727 108.800 -0.664 0.000 2.637 21 G HA2 0.590 4.551 3.960 0.002 0.000 0.112 21 G HA3 0.590 4.551 3.960 0.002 0.000 0.112 21 G C -0.833 173.966 174.900 -0.169 0.000 1.181 21 G CA 0.151 44.868 45.100 -0.640 0.000 1.150 21 G HN 1.425 nan 8.290 nan 0.000 0.561 22 I N -2.252 118.224 120.570 -0.156 0.000 3.239 22 I HA 0.634 4.805 4.170 0.002 0.000 0.314 22 I C 1.258 177.393 176.117 0.029 0.000 1.126 22 I CA -0.946 60.372 61.300 0.030 0.000 0.973 22 I CB 1.582 39.661 38.000 0.132 0.000 1.252 22 I HN 0.636 nan 8.210 nan 0.000 0.463 23 C N 1.733 121.085 119.300 0.088 0.000 2.508 23 C HA 0.251 4.711 4.460 0.002 0.000 0.280 23 C C 0.900 175.948 174.990 0.097 0.000 1.262 23 C CA 0.863 59.947 59.018 0.110 0.000 1.706 23 C CB -0.047 27.765 27.740 0.120 0.000 2.078 23 C HN 0.611 nan 8.230 nan 0.000 0.480 24 V N 1.707 121.680 119.914 0.099 0.000 2.808 24 V HA 0.437 4.558 4.120 0.002 0.000 0.308 24 V C -0.912 175.252 176.094 0.117 0.000 1.099 24 V CA -0.769 61.586 62.300 0.091 0.000 0.920 24 V CB 1.829 33.688 31.823 0.059 0.000 1.014 24 V HN 0.395 nan 8.190 nan 0.000 0.425 25 L N 6.032 127.325 121.223 0.117 0.000 2.477 25 L HA 0.368 4.709 4.340 0.002 0.000 0.272 25 L C 1.035 178.003 176.870 0.164 0.000 1.157 25 L CA 0.371 55.280 54.840 0.114 0.000 0.889 25 L CB 0.499 42.593 42.059 0.058 0.000 1.158 25 L HN 0.756 nan 8.230 nan 0.000 0.473 26 E N 1.315 121.624 120.200 0.182 0.000 2.541 26 E HA 0.121 4.472 4.350 0.002 0.000 0.219 26 E C -0.137 176.564 176.600 0.169 0.000 0.922 26 E CA 0.180 56.736 56.400 0.260 0.000 1.095 26 E CB 1.261 31.085 29.700 0.207 0.000 1.112 26 E HN 0.728 nan 8.360 nan 0.000 0.516 27 S N -0.599 115.169 115.700 0.114 0.000 2.615 27 S HA 0.282 4.753 4.470 0.002 0.000 0.268 27 S C -0.031 174.597 174.600 0.047 0.000 1.146 27 S CA -0.786 57.455 58.200 0.068 0.000 0.818 27 S CB 1.313 64.547 63.200 0.057 0.000 1.111 27 S HN 0.019 nan 8.310 nan 0.000 0.465 28 L N 0.488 121.729 121.223 0.031 0.000 2.262 28 L HA 0.444 4.785 4.340 0.002 0.000 0.197 28 L C 1.621 178.503 176.870 0.020 0.000 1.073 28 L CA 1.573 56.422 54.840 0.014 0.000 0.800 28 L CB -0.795 41.269 42.059 0.008 0.000 0.987 28 L HN 0.783 nan 8.230 nan 0.000 0.470 29 D N -0.767 119.648 120.400 0.025 0.000 2.117 29 D HA -0.162 4.479 4.640 0.002 0.000 0.198 29 D C 2.291 178.618 176.300 0.046 0.000 0.982 29 D CA 1.530 55.548 54.000 0.030 0.000 0.828 29 D CB -0.045 40.769 40.800 0.024 0.000 0.967 29 D HN 0.369 nan 8.370 nan 0.000 0.464 30 S N -0.734 114.996 115.700 0.050 0.000 2.371 30 S HA -0.113 4.358 4.470 0.002 0.000 0.224 30 S C 1.956 176.608 174.600 0.086 0.000 1.029 30 S CA 1.538 59.777 58.200 0.066 0.000 0.978 30 S CB -0.329 62.911 63.200 0.067 0.000 0.833 30 S HN 0.179 nan 8.310 nan 0.000 0.466 31 T N 3.012 117.613 114.554 0.078 0.000 2.684 31 T HA -0.056 4.295 4.350 0.002 0.000 0.267 31 T C 1.699 176.418 174.700 0.031 0.000 1.036 31 T CA 1.644 63.791 62.100 0.079 0.000 1.148 31 T CB -0.462 68.424 68.868 0.029 0.000 0.863 31 T HN 0.334 nan 8.240 nan 0.000 0.436 32 L N 0.604 121.853 121.223 0.043 0.000 2.093 32 L HA -0.119 4.222 4.340 0.002 0.000 0.208 32 L C 2.941 179.908 176.870 0.162 0.000 1.085 32 L CA 1.291 56.203 54.840 0.120 0.000 0.755 32 L CB -0.595 41.539 42.059 0.126 0.000 0.904 32 L HN 0.321 nan 8.230 nan 0.000 0.435 33 Q N -0.692 119.180 119.800 0.120 0.000 2.084 33 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 33 Q C 2.218 178.292 176.000 0.124 0.000 0.978 33 Q CA 1.976 57.849 55.803 0.117 0.000 0.844 33 Q CB -0.201 28.585 28.738 0.081 0.000 0.898 33 Q HN 0.464 nan 8.270 nan 0.000 0.426 34 T N 0.246 114.884 114.554 0.140 0.000 2.737 34 T HA -0.169 4.182 4.350 0.002 0.000 0.265 34 T C 1.940 176.811 174.700 0.284 0.000 1.038 34 T CA 1.071 63.299 62.100 0.214 0.000 1.144 34 T CB -0.462 68.568 68.868 0.271 0.000 0.866 34 T HN 0.414 nan 8.240 nan 0.000 0.434 35 C N 1.762 121.145 119.300 0.139 0.000 2.413 35 C HA 0.017 4.478 4.460 0.002 0.000 0.276 35 C C 3.103 177.905 174.990 -0.314 0.000 1.248 35 C CA 0.811 59.780 59.018 -0.082 0.000 1.742 35 C CB -1.455 25.946 27.740 -0.565 0.000 2.017 35 C HN 0.603 nan 8.230 nan 0.000 0.481 36 A N -1.013 121.672 122.820 -0.225 0.000 1.940 36 A HA -0.246 4.075 4.320 0.002 0.000 0.219 36 A C 1.940 179.510 177.584 -0.024 0.000 1.176 36 A CA 2.358 54.339 52.037 -0.092 0.000 0.631 36 A CB -1.097 18.043 19.000 0.232 0.000 0.814 36 A HN 0.856 nan 8.150 nan 0.000 0.446 37 H N -2.115 116.923 119.070 -0.053 0.000 2.363 37 H HA -0.090 4.467 4.556 0.002 0.000 0.301 37 H C 1.723 176.949 175.328 -0.171 0.000 1.074 37 H CA 1.872 57.863 56.048 -0.094 0.000 1.354 37 H CB -0.367 29.328 29.762 -0.113 0.000 1.397 37 H HN 0.558 nan 8.280 nan 0.000 0.516 38 Y N -0.687 119.426 120.300 -0.313 0.000 2.165 38 Y HA -0.244 4.308 4.550 0.002 0.000 0.286 38 Y C 2.756 178.248 175.900 -0.681 0.000 1.155 38 Y CA 1.509 59.256 58.100 -0.589 0.000 1.164 38 Y CB -0.414 37.614 38.460 -0.720 0.000 0.978 38 Y HN 0.079 nan 8.280 nan 0.000 0.513 39 V N 0.005 119.725 119.914 -0.323 0.000 2.358 39 V HA -0.257 3.864 4.120 0.002 0.000 0.246 39 V C 2.378 178.378 176.094 -0.158 0.000 1.047 39 V CA 2.122 64.294 62.300 -0.213 0.000 1.035 39 V CB -0.494 31.223 31.823 -0.177 0.000 0.658 39 V HN 0.434 nan 8.190 nan 0.000 0.452 40 E N 0.319 120.420 120.200 -0.165 0.000 2.051 40 E HA -0.183 4.168 4.350 0.002 0.000 0.192 40 E C 2.232 178.725 176.600 -0.179 0.000 0.991 40 E CA 1.742 58.066 56.400 -0.126 0.000 0.799 40 E CB -0.063 29.578 29.700 -0.097 0.000 0.748 40 E HN 0.419 nan 8.360 nan 0.000 0.449 41 V N 1.326 121.053 119.914 -0.311 0.000 2.307 41 V HA -0.251 3.870 4.120 0.002 0.000 0.245 41 V C 2.817 178.800 176.094 -0.184 0.000 1.045 41 V CA 2.335 64.469 62.300 -0.276 0.000 1.024 41 V CB -1.057 30.524 31.823 -0.404 0.000 0.651 41 V HN 0.520 nan 8.190 nan 0.000 0.449 42 T N -1.301 113.125 114.554 -0.214 0.000 2.821 42 T HA -0.218 4.133 4.350 0.002 0.000 0.267 42 T C 1.973 176.621 174.700 -0.086 0.000 1.046 42 T CA 1.271 63.284 62.100 -0.145 0.000 1.139 42 T CB -0.374 68.389 68.868 -0.176 0.000 0.871 42 T HN 0.391 nan 8.240 nan 0.000 0.454 43 R N 0.999 121.454 120.500 -0.074 0.000 2.081 43 R HA 0.054 4.395 4.340 0.002 0.000 0.235 43 R C 2.739 179.017 176.300 -0.036 0.000 1.131 43 R CA 1.314 57.392 56.100 -0.037 0.000 0.960 43 R CB -0.271 30.020 30.300 -0.015 0.000 0.856 43 R HN 0.408 nan 8.270 nan 0.000 0.436 44 K N 0.864 121.235 120.400 -0.048 0.000 2.152 44 K HA -0.122 4.199 4.320 0.002 0.000 0.206 44 K C 1.563 178.145 176.600 -0.029 0.000 1.048 44 K CA 1.189 57.454 56.287 -0.037 0.000 0.933 44 K CB 0.108 32.580 32.500 -0.046 0.000 0.721 44 K HN 0.188 nan 8.250 nan 0.000 0.447 45 L N -0.884 120.317 121.223 -0.036 0.000 2.616 45 L HA 0.190 4.531 4.340 0.002 0.000 0.229 45 L C 0.840 177.696 176.870 -0.025 0.000 1.110 45 L CA 0.304 55.131 54.840 -0.022 0.000 0.884 45 L CB 0.599 42.650 42.059 -0.012 0.000 1.115 45 L HN 0.412 nan 8.230 nan 0.000 0.481 46 G N 1.691 110.469 108.800 -0.035 0.000 2.198 46 G HA2 -0.282 3.679 3.960 0.002 0.000 0.257 46 G HA3 -0.282 3.679 3.960 0.002 0.000 0.257 46 G C 0.008 174.866 174.900 -0.070 0.000 1.042 46 G CA -0.054 45.022 45.100 -0.040 0.000 0.791 46 G HN 0.297 nan 8.290 nan 0.000 0.502 47 I N 1.157 121.669 120.570 -0.096 0.000 2.331 47 I HA 0.310 4.481 4.170 0.002 0.000 0.292 47 I C -1.813 174.213 176.117 -0.152 0.000 0.998 47 I CA -2.527 58.659 61.300 -0.190 0.000 1.267 47 I CB 1.587 39.449 38.000 -0.230 0.000 1.386 47 I HN -0.116 nan 8.210 nan 0.000 0.476 48 P HA 0.051 nan 4.420 nan 0.000 0.268 48 P C -1.437 175.797 177.300 -0.110 0.000 1.205 48 P CA 0.136 63.156 63.100 -0.133 0.000 0.771 48 P CB 0.301 31.904 31.700 -0.162 0.000 0.858 49 Y N 2.974 123.144 120.300 -0.217 0.000 2.433 49 Y HA 0.578 5.130 4.550 0.002 0.000 0.337 49 Y C -1.531 174.233 175.900 -0.227 0.000 1.026 49 Y CA -1.119 56.853 58.100 -0.212 0.000 1.037 49 Y CB 1.237 39.623 38.460 -0.123 0.000 1.245 49 Y HN 0.220 nan 8.280 nan 0.000 0.443 50 I N 7.349 127.301 120.570 -1.029 0.000 2.436 50 I HA 0.267 4.438 4.170 0.002 0.000 0.289 50 I C -1.100 174.390 176.117 -1.045 0.000 1.010 50 I CA -0.928 59.824 61.300 -0.914 0.000 1.098 50 I CB 1.585 39.149 38.000 -0.727 0.000 1.266 50 I HN 0.597 nan 8.210 nan 0.000 0.434 51 F N 7.853 127.275 119.950 -0.881 0.000 2.438 51 F HA 0.347 4.875 4.527 0.001 0.000 0.356 51 F C 0.065 175.753 175.800 -0.188 0.000 1.099 51 F CA 0.005 57.700 58.000 -0.509 0.000 1.185 51 F CB 0.552 39.415 39.000 -0.228 0.000 1.115 51 F HN 0.323 nan 8.300 nan 0.000 0.526 52 K N 5.554 125.313 120.400 -1.068 0.000 2.244 52 K HA 0.812 5.133 4.320 0.002 0.000 0.260 52 K C -1.782 174.381 176.600 -0.728 0.000 0.951 52 K CA -0.515 55.371 56.287 -0.669 0.000 0.826 52 K CB 1.442 33.607 32.500 -0.558 0.000 1.108 52 K HN 0.856 nan 8.250 nan 0.000 0.433 53 A N 1.875 124.627 122.820 -0.112 0.000 2.612 53 A HA 0.429 4.750 4.320 0.002 0.000 0.293 53 A C -1.293 176.465 177.584 0.290 0.000 1.075 53 A CA -0.622 51.463 52.037 0.080 0.000 0.680 53 A CB 1.414 20.497 19.000 0.138 0.000 1.279 53 A HN 0.611 nan 8.150 nan 0.000 0.411 54 S N -0.379 115.429 115.700 0.180 0.000 2.578 54 S HA 0.629 5.100 4.470 0.002 0.000 0.283 54 S C 0.373 175.062 174.600 0.148 0.000 1.195 54 S CA -0.086 58.184 58.200 0.118 0.000 1.050 54 S CB 0.261 63.477 63.200 0.026 0.000 1.012 54 S HN 1.397 nan 8.310 nan 0.000 0.511 55 F N 1.060 121.143 119.950 0.221 0.000 2.721 55 F HA 0.566 5.094 4.527 0.002 0.000 0.301 55 F C 0.454 176.296 175.800 0.071 0.000 1.096 55 F CA -0.556 57.532 58.000 0.146 0.000 1.308 55 F CB 0.374 39.495 39.000 0.201 0.000 1.086 55 F HN 0.445 nan 8.300 nan 0.000 0.587 56 D N 1.725 121.884 120.400 -0.401 0.000 2.337 56 D HA 0.108 4.749 4.640 0.002 0.000 0.238 56 D C -1.407 174.722 176.300 -0.285 0.000 1.331 56 D CA -0.177 53.640 54.000 -0.305 0.000 0.967 56 D CB 1.137 41.726 40.800 -0.352 0.000 1.382 56 D HN 0.120 nan 8.370 nan 0.000 0.549 57 K N 1.836 122.122 120.400 -0.191 0.000 2.263 57 K HA 0.591 4.912 4.320 0.002 0.000 0.282 57 K C -0.504 175.991 176.600 -0.174 0.000 1.089 57 K CA -0.363 55.844 56.287 -0.132 0.000 0.907 57 K CB 0.948 33.408 32.500 -0.066 0.000 1.148 57 K HN 0.276 nan 8.250 nan 0.000 0.470 58 A N 3.426 126.117 122.820 -0.215 0.000 2.302 58 A HA 0.502 4.823 4.320 0.002 0.000 0.285 58 A C 0.584 178.062 177.584 -0.176 0.000 1.105 58 A CA 0.272 52.180 52.037 -0.214 0.000 0.816 58 A CB -0.202 18.658 19.000 -0.232 0.000 1.067 58 A HN 1.390 nan 8.150 nan 0.000 0.489 59 N N 0.424 119.007 118.700 -0.194 0.000 2.861 59 N HA -0.149 4.592 4.740 0.002 0.000 0.247 59 N C 0.081 175.526 175.510 -0.109 0.000 1.117 59 N CA 1.376 54.316 53.050 -0.183 0.000 0.703 59 N CB -2.309 36.037 38.487 -0.234 0.000 1.052 59 N HN 1.016 nan 8.380 nan 0.000 0.555 60 R N -0.256 120.189 120.500 -0.091 0.000 2.583 60 R HA 0.684 5.025 4.340 0.002 0.000 0.268 60 R C 1.917 178.190 176.300 -0.045 0.000 1.101 60 R CA -0.061 56.007 56.100 -0.052 0.000 1.180 60 R CB 0.481 30.755 30.300 -0.044 0.000 1.128 60 R HN 0.558 nan 8.270 nan 0.000 0.568 61 S N -0.454 115.234 115.700 -0.020 0.000 2.406 61 S HA -0.099 4.372 4.470 0.002 0.000 0.228 61 S C 0.841 175.429 174.600 -0.020 0.000 1.020 61 S CA 0.596 58.786 58.200 -0.016 0.000 0.965 61 S CB -0.197 63.004 63.200 0.001 0.000 0.798 61 S HN 0.690 nan 8.310 nan 0.000 0.488 62 S N 0.582 116.272 115.700 -0.017 0.000 2.632 62 S HA 0.601 5.072 4.470 0.002 0.000 0.289 62 S C 0.916 175.479 174.600 -0.061 0.000 1.115 62 S CA -0.630 57.557 58.200 -0.022 0.000 0.889 62 S CB 1.100 64.310 63.200 0.016 0.000 1.116 62 S HN 0.410 nan 8.310 nan 0.000 0.486 63 I N -2.182 118.315 120.570 -0.122 0.000 2.614 63 I HA -0.001 4.170 4.170 0.002 0.000 0.258 63 I C 1.010 176.908 176.117 -0.365 0.000 1.189 63 I CA 1.111 62.249 61.300 -0.270 0.000 1.462 63 I CB -0.524 37.259 38.000 -0.361 0.000 1.092 63 I HN 0.622 nan 8.210 nan 0.000 0.442 64 H N 1.557 120.636 119.070 0.015 0.000 2.592 64 H HA 0.324 4.881 4.556 0.001 0.000 0.279 64 H C 0.673 176.035 175.328 0.055 0.000 1.089 64 H CA 0.022 56.090 56.048 0.033 0.000 1.150 64 H CB 0.204 29.985 29.762 0.031 0.000 1.575 64 H HN 0.388 nan 8.280 nan 0.000 0.547 65 S N 0.609 116.383 115.700 0.122 0.000 2.568 65 S HA -0.058 4.413 4.470 0.002 0.000 0.282 65 S C 0.001 174.695 174.600 0.157 0.000 1.338 65 S CA -0.585 57.688 58.200 0.122 0.000 1.045 65 S CB 0.910 64.153 63.200 0.072 0.000 0.873 65 S HN 0.258 nan 8.310 nan 0.000 0.516 66 Y N 3.158 123.484 120.300 0.044 0.000 2.632 66 Y HA 0.096 4.647 4.550 0.002 0.000 0.329 66 Y C 1.794 177.715 175.900 0.035 0.000 1.174 66 Y CA -0.807 57.320 58.100 0.045 0.000 1.469 66 Y CB 0.471 38.957 38.460 0.044 0.000 1.242 66 Y HN 0.822 nan 8.280 nan 0.000 0.540 67 R N 3.671 123.954 120.500 -0.362 0.000 2.307 67 R HA 0.356 4.697 4.340 0.002 0.000 0.199 67 R C 0.602 176.642 176.300 -0.433 0.000 1.000 67 R CA 0.642 56.553 56.100 -0.314 0.000 1.023 67 R CB -0.239 29.934 30.300 -0.212 0.000 0.908 67 R HN 0.891 nan 8.270 nan 0.000 0.473 68 G N 0.264 108.497 108.800 -0.945 0.000 2.541 68 G HA2 -0.218 3.743 3.960 0.002 0.000 0.686 68 G HA3 -0.218 3.743 3.960 0.002 0.000 0.686 68 G C 0.346 174.961 174.900 -0.474 0.000 1.286 68 G CA -0.390 44.361 45.100 -0.581 0.000 0.894 68 G HN 0.349 nan 8.290 nan 0.000 0.575 69 V N -1.000 118.912 119.914 -0.004 0.000 3.078 69 V HA 0.429 4.550 4.120 0.002 0.000 0.265 69 V C 1.973 178.145 176.094 0.129 0.000 1.122 69 V CA 1.820 64.210 62.300 0.149 0.000 1.141 69 V CB -1.223 30.704 31.823 0.174 0.000 0.735 69 V HN 2.876 nan 8.190 nan 0.000 0.498 70 G N -0.429 108.471 108.800 0.167 0.000 2.757 70 G HA2 -0.190 3.770 3.960 0.002 0.000 0.638 70 G HA3 -0.190 3.770 3.960 0.002 0.000 0.638 70 G C -0.228 174.828 174.900 0.260 0.000 1.344 70 G CA -0.038 45.218 45.100 0.259 0.000 0.855 70 G HN 0.751 nan 8.290 nan 0.000 0.537 71 L N 0.097 121.405 121.223 0.142 0.000 1.970 71 L HA 0.040 4.380 4.340 0.002 0.000 0.212 71 L C 2.696 179.450 176.870 -0.194 0.000 1.071 71 L CA 3.180 57.837 54.840 -0.305 0.000 0.751 71 L CB -0.502 41.468 42.059 -0.149 0.000 0.889 71 L HN 0.899 nan 8.230 nan 0.000 0.432 72 E N -0.932 119.239 120.200 -0.048 0.000 2.051 72 E HA -0.305 4.046 4.350 0.002 0.000 0.192 72 E C 2.054 178.651 176.600 -0.004 0.000 0.991 72 E CA 1.414 57.801 56.400 -0.022 0.000 0.799 72 E CB -0.062 29.645 29.700 0.013 0.000 0.748 72 E HN 0.588 nan 8.360 nan 0.000 0.449 73 E N -0.348 119.866 120.200 0.023 0.000 2.216 73 E HA -0.038 4.313 4.350 0.002 0.000 0.192 73 E C 1.789 178.408 176.600 0.032 0.000 0.988 73 E CA 1.262 57.684 56.400 0.037 0.000 0.834 73 E CB -0.371 29.367 29.700 0.063 0.000 0.772 73 E HN 0.306 nan 8.360 nan 0.000 0.479 74 G N 0.896 109.719 108.800 0.039 0.000 2.402 74 G HA2 -0.202 3.759 3.960 0.002 0.000 0.216 74 G HA3 -0.202 3.759 3.960 0.002 0.000 0.216 74 G C 1.536 176.491 174.900 0.093 0.000 1.162 74 G CA 0.868 46.005 45.100 0.062 0.000 0.777 74 G HN 0.302 nan 8.290 nan 0.000 0.539 75 L N 0.175 121.440 121.223 0.070 0.000 2.141 75 L HA -0.007 4.334 4.340 0.002 0.000 0.209 75 L C 2.774 179.721 176.870 0.127 0.000 1.094 75 L CA 1.322 56.252 54.840 0.151 0.000 0.763 75 L CB -0.327 41.740 42.059 0.014 0.000 0.908 75 L HN 0.237 nan 8.230 nan 0.000 0.437 76 K N 1.095 121.530 120.400 0.057 0.000 2.057 76 K HA -0.172 4.149 4.320 0.002 0.000 0.207 76 K C 2.081 178.700 176.600 0.032 0.000 1.049 76 K CA 1.354 57.666 56.287 0.041 0.000 0.931 76 K CB -0.044 32.469 32.500 0.022 0.000 0.714 76 K HN 0.229 nan 8.250 nan 0.000 0.440 77 I N 0.259 120.825 120.570 -0.006 0.000 2.252 77 I HA -0.243 3.928 4.170 0.002 0.000 0.245 77 I C 1.942 178.025 176.117 -0.057 0.000 1.102 77 I CA 1.212 62.470 61.300 -0.069 0.000 1.385 77 I CB -0.244 37.669 38.000 -0.146 0.000 1.064 77 I HN 0.122 nan 8.210 nan 0.000 0.414 78 F N 1.224 121.215 119.950 0.068 0.000 2.161 78 F HA -0.227 4.301 4.527 0.002 0.000 0.300 78 F C 2.496 178.320 175.800 0.039 0.000 1.089 78 F CA 1.327 59.373 58.000 0.076 0.000 1.282 78 F CB -0.272 38.788 39.000 0.099 0.000 1.010 78 F HN 0.067 nan 8.300 nan 0.000 0.485 79 E N -0.001 120.318 120.200 0.198 0.000 2.077 79 E HA -0.257 4.094 4.350 0.002 0.000 0.193 79 E C 1.971 178.609 176.600 0.064 0.000 0.989 79 E CA 1.223 57.688 56.400 0.109 0.000 0.800 79 E CB -0.122 29.620 29.700 0.069 0.000 0.746 79 E HN 0.080 nan 8.360 nan 0.000 0.452 80 K N 0.870 121.293 120.400 0.038 0.000 2.057 80 K HA -0.109 4.212 4.320 0.002 0.000 0.206 80 K C 1.872 178.468 176.600 -0.006 0.000 1.050 80 K CA 0.898 57.181 56.287 -0.006 0.000 0.935 80 K CB -0.421 32.065 32.500 -0.023 0.000 0.715 80 K HN -0.035 nan 8.250 nan 0.000 0.439 81 V N 1.184 121.125 119.914 0.045 0.000 2.295 81 V HA -0.272 3.849 4.120 0.002 0.000 0.246 81 V C 2.157 178.358 176.094 0.178 0.000 1.049 81 V CA 2.123 64.502 62.300 0.131 0.000 1.024 81 V CB -0.397 31.433 31.823 0.011 0.000 0.648 81 V HN 0.358 nan 8.190 nan 0.000 0.447 82 K N 0.009 120.488 120.400 0.132 0.000 2.057 82 K HA -0.132 4.189 4.320 0.002 0.000 0.207 82 K C 2.271 178.901 176.600 0.051 0.000 1.049 82 K CA 1.512 57.860 56.287 0.103 0.000 0.931 82 K CB -0.406 32.144 32.500 0.084 0.000 0.714 82 K HN 0.488 nan 8.250 nan 0.000 0.440 83 A N 1.200 124.027 122.820 0.011 0.000 1.898 83 A HA -0.204 4.116 4.320 0.002 0.000 0.216 83 A C 2.066 179.590 177.584 -0.099 0.000 1.181 83 A CA 1.591 53.608 52.037 -0.033 0.000 0.620 83 A CB -0.365 18.612 19.000 -0.038 0.000 0.819 83 A HN 0.388 nan 8.150 nan 0.000 0.442 84 E N -1.410 118.670 120.200 -0.199 0.000 2.072 84 E HA -0.103 4.248 4.350 0.002 0.000 0.190 84 E C 1.284 177.589 176.600 -0.491 0.000 0.982 84 E CA 1.276 57.397 56.400 -0.465 0.000 0.803 84 E CB -0.137 29.062 29.700 -0.835 0.000 0.755 84 E HN 0.653 nan 8.360 nan 0.000 0.453 85 F N -1.208 118.739 119.950 -0.006 0.000 2.717 85 F HA 0.353 4.881 4.527 0.001 0.000 0.297 85 F C 1.391 177.199 175.800 0.013 0.000 1.113 85 F CA 0.186 58.192 58.000 0.010 0.000 1.319 85 F CB 1.174 40.189 39.000 0.024 0.000 1.097 85 F HN 0.163 nan 8.300 nan 0.000 0.595 86 G N 2.464 111.352 108.800 0.146 0.000 2.176 86 G HA2 -0.301 3.659 3.960 0.002 0.000 0.252 86 G HA3 -0.301 3.659 3.960 0.002 0.000 0.252 86 G C 0.154 175.103 174.900 0.081 0.000 1.024 86 G CA 0.488 45.640 45.100 0.086 0.000 0.755 86 G HN 0.510 nan 8.290 nan 0.000 0.507 87 I N -2.788 117.843 120.570 0.102 0.000 2.750 87 I HA 0.855 5.026 4.170 0.002 0.000 0.308 87 I C -2.287 173.829 176.117 -0.003 0.000 1.016 87 I CA -3.277 58.045 61.300 0.036 0.000 1.098 87 I CB 1.930 39.949 38.000 0.031 0.000 1.279 87 I HN -0.112 nan 8.210 nan 0.000 0.454 88 P HA 0.326 nan 4.420 nan 0.000 0.276 88 P C -0.752 176.495 177.300 -0.087 0.000 1.252 88 P CA -0.318 62.734 63.100 -0.079 0.000 0.802 88 P CB 1.299 32.929 31.700 -0.116 0.000 1.035 89 V N -0.918 118.961 119.914 -0.058 0.000 3.102 89 V HA 0.745 4.866 4.120 0.002 0.000 0.312 89 V C -0.790 175.221 176.094 -0.139 0.000 1.135 89 V CA -1.084 61.195 62.300 -0.034 0.000 1.022 89 V CB 2.131 34.005 31.823 0.086 0.000 1.056 89 V HN 0.555 nan 8.190 nan 0.000 0.436 90 I N 1.321 121.802 120.570 -0.148 0.000 2.619 90 I HA 0.797 4.968 4.170 0.002 0.000 0.292 90 I C -0.669 175.365 176.117 -0.139 0.000 1.100 90 I CA 0.159 61.393 61.300 -0.110 0.000 1.043 90 I CB 2.142 40.176 38.000 0.056 0.000 1.239 90 I HN 1.050 nan 8.210 nan 0.000 0.420 91 T N 4.493 118.976 114.554 -0.119 0.000 2.864 91 T HA 0.402 4.753 4.350 0.002 0.000 0.299 91 T C -1.794 172.924 174.700 0.031 0.000 1.166 91 T CA -0.625 61.485 62.100 0.016 0.000 1.007 91 T CB 1.356 70.285 68.868 0.101 0.000 1.219 91 T HN 0.745 nan 8.240 nan 0.000 0.506 92 D N 1.164 121.570 120.400 0.009 0.000 2.229 92 D HA 0.532 5.173 4.640 0.002 0.000 0.249 92 D C 0.105 176.290 176.300 -0.192 0.000 1.027 92 D CA -0.550 53.376 54.000 -0.124 0.000 0.923 92 D CB 1.435 42.121 40.800 -0.191 0.000 1.174 92 D HN 0.487 nan 8.370 nan 0.000 0.443 93 V N -1.600 118.141 119.914 -0.287 0.000 2.864 93 V HA 0.527 4.648 4.120 0.002 0.000 0.314 93 V C -0.526 175.249 176.094 -0.532 0.000 1.073 93 V CA -0.605 61.559 62.300 -0.226 0.000 0.956 93 V CB 1.740 33.529 31.823 -0.057 0.000 1.023 93 V HN 0.713 nan 8.190 nan 0.000 0.435 94 H N 0.090 119.136 119.070 -0.041 0.000 3.241 94 H HA 0.506 5.063 4.556 0.001 0.000 0.260 94 H C -0.052 175.246 175.328 -0.050 0.000 1.084 94 H CA 0.031 56.045 56.048 -0.057 0.000 1.203 94 H CB 0.843 30.607 29.762 0.004 0.000 1.524 94 H HN 0.736 nan 8.280 nan 0.000 0.521 95 E N 0.152 120.356 120.200 0.006 0.000 2.356 95 E HA 0.165 4.516 4.350 0.002 0.000 0.275 95 E C -2.163 174.385 176.600 -0.086 0.000 0.904 95 E CA -1.849 54.537 56.400 -0.023 0.000 0.757 95 E CB 2.712 32.399 29.700 -0.021 0.000 1.232 95 E HN -0.121 nan 8.360 nan 0.000 0.442 96 P HA -0.221 nan 4.420 nan 0.000 0.216 96 P C 1.082 178.389 177.300 0.012 0.000 1.153 96 P CA 1.726 64.828 63.100 0.002 0.000 0.858 96 P CB -0.097 31.625 31.700 0.036 0.000 0.789 97 H N -1.153 117.942 119.070 0.041 0.000 2.518 97 H HA -0.030 4.527 4.556 0.001 0.000 0.289 97 H C 1.612 176.971 175.328 0.052 0.000 1.051 97 H CA 1.115 57.188 56.048 0.042 0.000 1.280 97 H CB -1.115 28.672 29.762 0.042 0.000 1.380 97 H HN 0.222 nan 8.280 nan 0.000 0.566 98 Q N -0.331 119.238 119.800 -0.385 0.000 2.398 98 Q HA 0.045 4.386 4.340 0.002 0.000 0.204 98 Q C 1.921 177.889 176.000 -0.054 0.000 0.932 98 Q CA 0.625 56.299 55.803 -0.215 0.000 0.916 98 Q CB 0.178 28.820 28.738 -0.161 0.000 1.024 98 Q HN 0.545 nan 8.270 nan 0.000 0.504 99 C N 0.998 120.274 119.300 -0.040 0.000 2.432 99 C HA -0.153 4.308 4.460 0.002 0.000 0.277 99 C C 2.567 177.558 174.990 0.002 0.000 1.249 99 C CA 0.844 59.858 59.018 -0.008 0.000 1.725 99 C CB -0.689 27.051 27.740 -0.000 0.000 2.028 99 C HN 0.546 nan 8.230 nan 0.000 0.477 100 Q N 0.393 120.199 119.800 0.011 0.000 2.020 100 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 100 Q C -0.231 175.771 176.000 0.003 0.000 0.982 100 Q CA 1.748 57.558 55.803 0.013 0.000 0.838 100 Q CB -1.133 27.618 28.738 0.023 0.000 0.899 100 Q HN 0.556 nan 8.270 nan 0.000 0.423 101 P HA -0.076 nan 4.420 nan 0.000 0.219 101 P C 1.457 178.734 177.300 -0.038 0.000 1.150 101 P CA 1.044 64.136 63.100 -0.013 0.000 0.814 101 P CB 0.028 31.722 31.700 -0.010 0.000 0.787 102 V N 0.948 120.836 119.914 -0.045 0.000 2.379 102 V HA -0.160 3.961 4.120 0.002 0.000 0.245 102 V C 2.757 178.824 176.094 -0.045 0.000 1.044 102 V CA 2.102 64.368 62.300 -0.056 0.000 1.036 102 V CB -1.677 30.141 31.823 -0.008 0.000 0.664 102 V HN 0.079 nan 8.190 nan 0.000 0.453 103 A N -0.339 122.466 122.820 -0.025 0.000 2.019 103 A HA -0.224 4.097 4.320 0.002 0.000 0.219 103 A C 2.108 179.679 177.584 -0.022 0.000 1.164 103 A CA 1.680 53.704 52.037 -0.021 0.000 0.644 103 A CB -0.429 18.568 19.000 -0.005 0.000 0.805 103 A HN 0.654 nan 8.150 nan 0.000 0.449 104 E N -0.682 119.508 120.200 -0.017 0.000 2.204 104 E HA -0.065 4.285 4.350 0.002 0.000 0.194 104 E C 1.628 178.219 176.600 -0.015 0.000 0.989 104 E CA 1.156 57.549 56.400 -0.011 0.000 0.824 104 E CB -0.041 29.655 29.700 -0.006 0.000 0.756 104 E HN 0.471 nan 8.360 nan 0.000 0.477 105 V N 0.227 120.125 119.914 -0.026 0.000 2.788 105 V HA 0.001 4.122 4.120 0.002 0.000 0.241 105 V C 0.887 176.950 176.094 -0.052 0.000 1.083 105 V CA 0.409 62.696 62.300 -0.020 0.000 1.103 105 V CB 0.679 32.501 31.823 -0.001 0.000 0.800 105 V HN 0.221 nan 8.190 nan 0.000 0.476 106 C N 1.460 120.701 119.300 -0.099 0.000 2.350 106 C HA 0.306 4.767 4.460 0.002 0.000 0.348 106 C C 1.621 176.552 174.990 -0.098 0.000 1.260 106 C CA -0.742 58.178 59.018 -0.163 0.000 1.966 106 C CB 0.680 28.257 27.740 -0.271 0.000 2.380 106 C HN 0.523 nan 8.230 nan 0.000 0.535 107 D N 0.708 121.053 120.400 -0.091 0.000 2.194 107 D HA -0.008 4.633 4.640 0.002 0.000 0.204 107 D C 0.193 176.471 176.300 -0.038 0.000 0.964 107 D CA 1.414 55.382 54.000 -0.054 0.000 0.846 107 D CB 0.374 41.142 40.800 -0.053 0.000 0.962 107 D HN 0.333 nan 8.370 nan 0.000 0.490 108 V N 2.159 122.047 119.914 -0.043 0.000 2.709 108 V HA 0.355 4.476 4.120 0.002 0.000 0.308 108 V C -0.014 176.061 176.094 -0.033 0.000 1.062 108 V CA -0.985 61.309 62.300 -0.010 0.000 0.901 108 V CB 2.380 34.244 31.823 0.067 0.000 1.003 108 V HN -0.001 nan 8.190 nan 0.000 0.425 109 I N 1.487 122.040 120.570 -0.028 0.000 2.441 109 I HA 0.776 4.947 4.170 0.002 0.000 0.295 109 I C -0.600 175.496 176.117 -0.035 0.000 0.994 109 I CA -0.588 60.695 61.300 -0.028 0.000 1.144 109 I CB 1.778 39.768 38.000 -0.017 0.000 1.314 109 I HN 0.744 nan 8.210 nan 0.000 0.445 110 Q N 4.793 124.568 119.800 -0.042 0.000 2.316 110 Q HA 0.467 4.807 4.340 0.002 0.000 0.264 110 Q C -1.649 174.289 176.000 -0.102 0.000 0.987 110 Q CA -0.976 54.789 55.803 -0.062 0.000 0.852 110 Q CB 2.319 31.041 28.738 -0.027 0.000 1.287 110 Q HN 0.811 nan 8.270 nan 0.000 0.448 111 L N 6.850 128.016 121.223 -0.096 0.000 2.261 111 L HA 0.507 4.848 4.340 0.002 0.000 0.289 111 L C -2.517 174.253 176.870 -0.166 0.000 1.059 111 L CA -1.785 52.990 54.840 -0.109 0.000 0.816 111 L CB 0.807 42.864 42.059 -0.003 0.000 1.191 111 L HN 0.552 nan 8.230 nan 0.000 0.431 112 P HA 0.114 nan 4.420 nan 0.000 0.269 112 P C 0.080 177.260 177.300 -0.201 0.000 1.209 112 P CA 0.116 63.085 63.100 -0.218 0.000 0.776 112 P CB 0.859 32.372 31.700 -0.312 0.000 0.876 113 A N 3.313 126.093 122.820 -0.067 0.000 1.933 113 A HA -0.200 4.121 4.320 0.002 0.000 0.218 113 A C 1.689 179.287 177.584 0.023 0.000 1.175 113 A CA 1.715 53.718 52.037 -0.056 0.000 0.628 113 A CB -1.655 17.312 19.000 -0.055 0.000 0.814 113 A HN 0.720 nan 8.150 nan 0.000 0.444 114 F N -1.298 118.661 119.950 0.016 0.000 2.604 114 F HA 0.224 4.752 4.527 0.002 0.000 0.298 114 F C 1.076 176.927 175.800 0.085 0.000 1.131 114 F CA 0.609 58.664 58.000 0.093 0.000 1.457 114 F CB -0.285 38.766 39.000 0.084 0.000 1.095 114 F HN 0.054 nan 8.300 nan 0.000 0.574 115 L N 0.338 121.265 121.223 -0.493 0.000 2.728 115 L HA 0.429 4.770 4.340 0.002 0.000 0.238 115 L C 2.280 179.041 176.870 -0.183 0.000 1.143 115 L CA 0.299 54.894 54.840 -0.407 0.000 0.937 115 L CB -0.241 41.441 42.059 -0.628 0.000 1.225 115 L HN 0.237 nan 8.230 nan 0.000 0.507 116 A N 0.442 123.194 122.820 -0.112 0.000 2.125 116 A HA -0.078 4.243 4.320 0.002 0.000 0.219 116 A C 2.065 179.626 177.584 -0.039 0.000 1.156 116 A CA 1.117 53.113 52.037 -0.068 0.000 0.671 116 A CB -0.227 18.730 19.000 -0.072 0.000 0.794 116 A HN 0.378 nan 8.150 nan 0.000 0.459 117 R N -0.403 120.089 120.500 -0.014 0.000 2.546 117 R HA 0.119 4.460 4.340 0.002 0.000 0.320 117 R C -0.615 175.667 176.300 -0.030 0.000 1.021 117 R CA -0.161 55.934 56.100 -0.008 0.000 1.088 117 R CB 0.387 30.714 30.300 0.045 0.000 1.278 117 R HN 0.369 nan 8.270 nan 0.000 0.557 118 Q N 0.939 120.705 119.800 -0.058 0.000 2.389 118 Q HA 0.114 4.455 4.340 0.002 0.000 0.244 118 Q C 0.742 176.685 176.000 -0.095 0.000 1.056 118 Q CA 0.245 56.010 55.803 -0.064 0.000 0.908 118 Q CB 1.354 30.051 28.738 -0.069 0.000 1.273 118 Q HN 0.035 nan 8.270 nan 0.000 0.471 119 T N 1.441 115.944 114.554 -0.084 0.000 2.746 119 T HA -0.138 4.213 4.350 0.002 0.000 0.267 119 T C 0.860 175.488 174.700 -0.119 0.000 1.039 119 T CA 1.413 63.446 62.100 -0.113 0.000 1.142 119 T CB 0.133 68.952 68.868 -0.081 0.000 0.866 119 T HN 0.450 nan 8.240 nan 0.000 0.444 120 D N 0.840 121.193 120.400 -0.078 0.000 2.149 120 D HA -0.049 4.592 4.640 0.002 0.000 0.198 120 D C 1.956 178.209 176.300 -0.077 0.000 0.990 120 D CA 0.592 54.555 54.000 -0.062 0.000 0.839 120 D CB -0.374 40.408 40.800 -0.030 0.000 0.948 120 D HN 0.200 nan 8.370 nan 0.000 0.460 121 L N 0.243 121.413 121.223 -0.090 0.000 2.131 121 L HA -0.050 4.291 4.340 0.002 0.000 0.206 121 L C 2.118 178.906 176.870 -0.136 0.000 1.087 121 L CA 1.045 55.830 54.840 -0.092 0.000 0.767 121 L CB -0.325 41.676 42.059 -0.096 0.000 0.917 121 L HN -0.147 nan 8.230 nan 0.000 0.441 122 V N -1.169 118.605 119.914 -0.233 0.000 2.295 122 V HA -0.269 3.852 4.120 0.002 0.000 0.246 122 V C 2.509 178.327 176.094 -0.460 0.000 1.049 122 V CA 1.713 63.710 62.300 -0.504 0.000 1.024 122 V CB -0.460 30.963 31.823 -0.667 0.000 0.648 122 V HN 0.311 nan 8.190 nan 0.000 0.447 123 V N 0.157 119.905 119.914 -0.276 0.000 2.343 123 V HA -0.245 3.876 4.120 0.002 0.000 0.247 123 V C 2.673 178.716 176.094 -0.086 0.000 1.051 123 V CA 2.033 64.231 62.300 -0.170 0.000 1.036 123 V CB -1.004 30.753 31.823 -0.110 0.000 0.654 123 V HN 0.565 nan 8.190 nan 0.000 0.451 124 A N -0.812 121.969 122.820 -0.066 0.000 1.930 124 A HA -0.211 4.110 4.320 0.002 0.000 0.217 124 A C 2.228 179.817 177.584 0.007 0.000 1.175 124 A CA 2.063 54.088 52.037 -0.020 0.000 0.627 124 A CB -0.438 18.553 19.000 -0.015 0.000 0.815 124 A HN 0.499 nan 8.150 nan 0.000 0.443 125 M N -0.633 118.977 119.600 0.016 0.000 2.132 125 M HA -0.121 4.360 4.480 0.002 0.000 0.263 125 M C 2.571 178.974 176.300 0.171 0.000 1.065 125 M CA 1.376 56.740 55.300 0.107 0.000 1.122 125 M CB -0.431 32.294 32.600 0.208 0.000 1.365 125 M HN 0.472 nan 8.290 nan 0.000 0.411 126 A N 0.375 123.306 122.820 0.184 0.000 1.908 126 A HA -0.162 4.159 4.320 0.002 0.000 0.218 126 A C 2.073 179.730 177.584 0.122 0.000 1.181 126 A CA 1.533 53.714 52.037 0.239 0.000 0.627 126 A CB -0.457 18.636 19.000 0.155 0.000 0.818 126 A HN 0.280 nan 8.150 nan 0.000 0.445 127 K N 0.097 120.536 120.400 0.066 0.000 2.439 127 K HA -0.071 4.250 4.320 0.002 0.000 0.197 127 K C 1.984 178.609 176.600 0.041 0.000 1.041 127 K CA 1.471 57.785 56.287 0.044 0.000 0.970 127 K CB -0.894 31.620 32.500 0.024 0.000 0.773 127 K HN 0.785 nan 8.250 nan 0.000 0.479 128 T N -2.406 112.176 114.554 0.047 0.000 2.962 128 T HA -0.030 4.321 4.350 0.002 0.000 0.270 128 T C 1.602 176.322 174.700 0.032 0.000 1.088 128 T CA 1.192 63.313 62.100 0.034 0.000 1.127 128 T CB -0.287 68.599 68.868 0.030 0.000 0.883 128 T HN 0.328 nan 8.240 nan 0.000 0.493 129 G N 1.228 110.054 108.800 0.043 0.000 2.168 129 G HA2 -0.322 3.639 3.960 0.002 0.000 0.263 129 G HA3 -0.322 3.639 3.960 0.002 0.000 0.263 129 G C 0.046 174.961 174.900 0.024 0.000 0.977 129 G CA 0.334 45.455 45.100 0.035 0.000 0.659 129 G HN 0.819 nan 8.290 nan 0.000 0.533 130 N N -0.888 117.825 118.700 0.021 0.000 2.424 130 N HA 0.457 5.198 4.740 0.002 0.000 0.257 130 N C 0.736 176.241 175.510 -0.008 0.000 1.250 130 N CA -0.156 52.897 53.050 0.004 0.000 0.946 130 N CB 0.837 39.324 38.487 0.001 0.000 1.175 130 N HN 0.137 nan 8.380 nan 0.000 0.477 131 V N 1.723 121.628 119.914 -0.015 0.000 2.673 131 V HA 0.101 4.222 4.120 0.002 0.000 0.303 131 V C -0.072 175.992 176.094 -0.051 0.000 1.046 131 V CA 0.033 62.315 62.300 -0.029 0.000 1.126 131 V CB 0.665 32.484 31.823 -0.006 0.000 0.934 131 V HN 0.314 nan 8.190 nan 0.000 0.487 132 V N 4.070 123.918 119.914 -0.111 0.000 2.588 132 V HA 0.414 4.535 4.120 0.002 0.000 0.304 132 V C -0.220 175.763 176.094 -0.185 0.000 1.042 132 V CA -0.858 61.341 62.300 -0.168 0.000 0.877 132 V CB 2.080 33.701 31.823 -0.336 0.000 0.996 132 V HN 0.902 nan 8.190 nan 0.000 0.425 133 N N 3.949 122.566 118.700 -0.140 0.000 2.444 133 N HA 0.497 5.238 4.740 0.002 0.000 0.262 133 N C -0.920 174.490 175.510 -0.166 0.000 0.974 133 N CA -0.329 52.632 53.050 -0.150 0.000 0.933 133 N CB 0.888 39.307 38.487 -0.114 0.000 1.137 133 N HN 0.619 nan 8.380 nan 0.000 0.498 134 I N 3.352 123.810 120.570 -0.186 0.000 2.297 134 I HA 0.206 4.377 4.170 0.002 0.000 0.291 134 I C 0.310 176.339 176.117 -0.148 0.000 1.033 134 I CA -0.799 60.412 61.300 -0.148 0.000 1.253 134 I CB 0.761 38.673 38.000 -0.145 0.000 1.396 134 I HN 0.151 nan 8.210 nan 0.000 0.476 135 K N 6.348 126.659 120.400 -0.149 0.000 2.349 135 K HA 0.158 4.479 4.320 0.002 0.000 0.288 135 K C -0.091 176.419 176.600 -0.149 0.000 1.058 135 K CA -0.372 55.814 56.287 -0.169 0.000 0.953 135 K CB 1.047 33.443 32.500 -0.173 0.000 0.997 135 K HN 0.456 nan 8.250 nan 0.000 0.477 136 K N 5.174 125.484 120.400 -0.150 0.000 2.349 136 K HA 0.126 4.447 4.320 0.002 0.000 0.289 136 K C -2.313 174.159 176.600 -0.214 0.000 1.064 136 K CA -1.499 54.687 56.287 -0.168 0.000 0.947 136 K CB 0.394 32.803 32.500 -0.151 0.000 1.007 136 K HN 0.147 nan 8.250 nan 0.000 0.478 137 P HA -0.119 nan 4.420 nan 0.000 0.265 137 P C -0.181 176.839 177.300 -0.467 0.000 1.187 137 P CA 0.123 62.920 63.100 -0.506 0.000 0.766 137 P CB 0.655 31.720 31.700 -1.059 0.000 0.820 138 Q N 2.289 121.915 119.800 -0.290 0.000 2.297 138 Q HA -0.173 4.167 4.340 0.002 0.000 0.208 138 Q C 0.866 176.828 176.000 -0.062 0.000 0.981 138 Q CA 1.687 57.425 55.803 -0.108 0.000 0.876 138 Q CB -0.827 27.931 28.738 0.033 0.000 0.921 138 Q HN 0.562 nan 8.270 nan 0.000 0.446 139 F N -1.007 118.954 119.950 0.018 0.000 2.727 139 F HA 0.438 4.966 4.527 0.001 0.000 0.302 139 F C 0.116 175.919 175.800 0.005 0.000 1.097 139 F CA -0.955 57.055 58.000 0.017 0.000 1.330 139 F CB 0.056 39.070 39.000 0.023 0.000 1.084 139 F HN -0.081 nan 8.300 nan 0.000 0.578 140 L N 1.751 122.805 121.223 -0.282 0.000 2.307 140 L HA 0.498 4.838 4.340 0.002 0.000 0.284 140 L C 0.526 177.337 176.870 -0.099 0.000 1.023 140 L CA -0.795 53.950 54.840 -0.159 0.000 0.810 140 L CB 1.399 43.285 42.059 -0.287 0.000 1.231 140 L HN 0.279 nan 8.230 nan 0.000 0.423 141 S N 4.468 120.142 115.700 -0.044 0.000 2.593 141 S HA 0.362 4.833 4.470 0.002 0.000 0.269 141 S C -1.775 172.782 174.600 -0.072 0.000 1.334 141 S CA -0.895 57.275 58.200 -0.051 0.000 1.015 141 S CB 0.857 64.043 63.200 -0.024 0.000 0.912 141 S HN 0.588 nan 8.310 nan 0.000 0.541 142 P HA -0.035 nan 4.420 nan 0.000 0.221 142 P C 1.360 178.623 177.300 -0.062 0.000 1.150 142 P CA 1.168 64.212 63.100 -0.093 0.000 0.800 142 P CB -0.324 31.306 31.700 -0.117 0.000 0.787 143 S N -1.633 114.039 115.700 -0.046 0.000 2.561 143 S HA -0.046 4.425 4.470 0.002 0.000 0.225 143 S C 1.773 176.358 174.600 -0.024 0.000 0.977 143 S CA 0.290 58.471 58.200 -0.030 0.000 0.926 143 S CB -0.882 62.306 63.200 -0.022 0.000 0.769 143 S HN 0.040 nan 8.310 nan 0.000 0.533 144 Q N 0.127 119.910 119.800 -0.030 0.000 2.392 144 Q HA 0.342 4.683 4.340 0.002 0.000 0.203 144 Q C 1.870 177.853 176.000 -0.029 0.000 0.917 144 Q CA 0.244 56.034 55.803 -0.022 0.000 0.939 144 Q CB -0.397 28.332 28.738 -0.015 0.000 1.063 144 Q HN 0.671 nan 8.270 nan 0.000 0.516 145 M N 0.881 120.456 119.600 -0.041 0.000 2.279 145 M HA -0.122 4.359 4.480 0.002 0.000 0.264 145 M C 2.267 178.548 176.300 -0.032 0.000 1.062 145 M CA 1.840 57.113 55.300 -0.045 0.000 1.099 145 M CB -1.008 31.558 32.600 -0.057 0.000 1.394 145 M HN 0.466 nan 8.290 nan 0.000 0.426 146 K N -0.503 119.882 120.400 -0.025 0.000 2.211 146 K HA -0.050 4.271 4.320 0.002 0.000 0.203 146 K C 1.370 177.961 176.600 -0.015 0.000 1.050 146 K CA 1.311 57.587 56.287 -0.019 0.000 0.945 146 K CB -1.198 31.299 32.500 -0.005 0.000 0.732 146 K HN 0.456 nan 8.250 nan 0.000 0.451 147 N N 0.915 119.609 118.700 -0.011 0.000 2.216 147 N HA 0.119 4.860 4.740 0.002 0.000 0.183 147 N C 1.854 177.359 175.510 -0.008 0.000 1.017 147 N CA 1.704 54.749 53.050 -0.007 0.000 0.861 147 N CB -0.318 38.167 38.487 -0.004 0.000 0.986 147 N HN 0.433 nan 8.380 nan 0.000 0.428 148 I N 0.868 121.439 120.570 0.001 0.000 2.233 148 I HA -0.183 3.988 4.170 0.002 0.000 0.243 148 I C 2.404 178.582 176.117 0.102 0.000 1.093 148 I CA 0.756 62.082 61.300 0.042 0.000 1.380 148 I CB -0.477 37.562 38.000 0.065 0.000 1.067 148 I HN -0.026 nan 8.210 nan 0.000 0.413 149 V N -0.524 119.397 119.914 0.012 0.000 2.392 149 V HA -0.277 3.844 4.120 0.002 0.000 0.249 149 V C 2.318 178.279 176.094 -0.222 0.000 1.059 149 V CA 2.353 64.578 62.300 -0.126 0.000 1.051 149 V CB -0.923 30.756 31.823 -0.240 0.000 0.658 149 V HN 0.429 nan 8.190 nan 0.000 0.455 150 E N 0.219 120.366 120.200 -0.088 0.000 2.110 150 E HA -0.238 4.113 4.350 0.002 0.000 0.193 150 E C 2.281 178.896 176.600 0.025 0.000 0.988 150 E CA 1.929 58.328 56.400 -0.002 0.000 0.804 150 E CB -0.519 29.198 29.700 0.029 0.000 0.745 150 E HN 0.879 nan 8.360 nan 0.000 0.458 151 K N -1.260 119.132 120.400 -0.014 0.000 2.097 151 K HA -0.004 4.317 4.320 0.002 0.000 0.205 151 K C 2.025 178.570 176.600 -0.091 0.000 1.050 151 K CA 1.468 57.713 56.287 -0.070 0.000 0.938 151 K CB -0.286 32.126 32.500 -0.146 0.000 0.718 151 K HN 0.317 nan 8.250 nan 0.000 0.442 152 F N 0.487 120.394 119.950 -0.071 0.000 2.146 152 F HA -0.153 4.375 4.527 0.002 0.000 0.298 152 F C 2.219 178.044 175.800 0.041 0.000 1.096 152 F CA 1.384 59.355 58.000 -0.047 0.000 1.275 152 F CB -0.244 38.697 39.000 -0.099 0.000 1.008 152 F HN 0.180 nan 8.300 nan 0.000 0.480 153 H N -0.724 118.453 119.070 0.177 0.000 2.353 153 H HA -0.145 4.412 4.556 0.001 0.000 0.300 153 H C 2.052 177.414 175.328 0.057 0.000 1.090 153 H CA 1.196 57.302 56.048 0.096 0.000 1.327 153 H CB -0.066 29.735 29.762 0.066 0.000 1.383 153 H HN 0.309 nan 8.280 nan 0.000 0.508 154 E N 0.386 120.685 120.200 0.165 0.000 2.153 154 E HA -0.131 4.219 4.350 0.002 0.000 0.194 154 E C 1.938 178.571 176.600 0.055 0.000 0.988 154 E CA 0.711 57.158 56.400 0.080 0.000 0.811 154 E CB 0.054 29.777 29.700 0.038 0.000 0.746 154 E HN 0.436 nan 8.360 nan 0.000 0.466 155 A N -0.178 122.675 122.820 0.055 0.000 2.275 155 A HA 0.319 4.640 4.320 0.002 0.000 0.212 155 A C 1.464 179.089 177.584 0.068 0.000 1.201 155 A CA 0.700 52.757 52.037 0.033 0.000 0.843 155 A CB 0.067 19.056 19.000 -0.017 0.000 0.873 155 A HN 0.302 nan 8.150 nan 0.000 0.492 156 G N -0.729 108.131 108.800 0.100 0.000 2.131 156 G HA2 -0.205 3.756 3.960 0.002 0.000 0.223 156 G HA3 -0.205 3.756 3.960 0.002 0.000 0.223 156 G C -0.247 174.721 174.900 0.112 0.000 0.990 156 G CA 0.129 45.281 45.100 0.088 0.000 0.671 156 G HN 0.591 nan 8.290 nan 0.000 0.521 157 N N 0.053 118.863 118.700 0.182 0.000 2.399 157 N HA 0.584 5.325 4.740 0.002 0.000 0.284 157 N C 0.856 176.506 175.510 0.234 0.000 1.025 157 N CA 0.303 53.458 53.050 0.174 0.000 0.885 157 N CB 1.344 39.945 38.487 0.190 0.000 1.339 157 N HN 0.351 nan 8.380 nan 0.000 0.487 158 G N 2.095 110.996 108.800 0.169 0.000 3.324 158 G HA2 0.069 4.030 3.960 0.002 0.000 0.251 158 G HA3 0.069 4.030 3.960 0.002 0.000 0.251 158 G C 0.053 175.005 174.900 0.087 0.000 1.072 158 G CA -0.187 45.044 45.100 0.218 0.000 0.787 158 G HN 0.421 nan 8.290 nan 0.000 0.537 159 K N 1.538 121.949 120.400 0.019 0.000 2.333 159 K HA 0.383 4.704 4.320 0.002 0.000 0.241 159 K C -0.725 175.825 176.600 -0.084 0.000 1.193 159 K CA 0.031 56.307 56.287 -0.017 0.000 1.142 159 K CB 0.281 32.775 32.500 -0.011 0.000 1.731 159 K HN 0.195 nan 8.250 nan 0.000 0.344 160 L N 2.729 123.892 121.223 -0.099 0.000 2.346 160 L HA 0.585 4.926 4.340 0.002 0.000 0.276 160 L C -0.244 176.551 176.870 -0.124 0.000 1.006 160 L CA -1.029 53.692 54.840 -0.199 0.000 0.817 160 L CB 1.605 43.491 42.059 -0.289 0.000 1.272 160 L HN 0.219 nan 8.230 nan 0.000 0.421 161 I N 3.334 123.820 120.570 -0.141 0.000 2.530 161 I HA 0.449 4.620 4.170 0.002 0.000 0.297 161 I C -0.636 175.404 176.117 -0.128 0.000 1.011 161 I CA -0.605 60.637 61.300 -0.098 0.000 1.107 161 I CB 2.012 39.964 38.000 -0.080 0.000 1.285 161 I HN 0.341 nan 8.210 nan 0.000 0.436 162 L N 5.247 126.417 121.223 -0.090 0.000 2.313 162 L HA 0.512 4.853 4.340 0.002 0.000 0.283 162 L C -0.760 176.066 176.870 -0.074 0.000 1.013 162 L CA -0.529 54.258 54.840 -0.087 0.000 0.816 162 L CB 1.777 43.803 42.059 -0.055 0.000 1.236 162 L HN 0.613 nan 8.230 nan 0.000 0.419 163 C N 3.164 122.398 119.300 -0.109 0.000 2.322 163 C HA 0.424 4.884 4.460 0.002 0.000 0.324 163 C C 0.200 175.146 174.990 -0.073 0.000 1.249 163 C CA -0.511 58.434 59.018 -0.121 0.000 1.453 163 C CB 0.870 28.447 27.740 -0.272 0.000 2.145 163 C HN 0.873 nan 8.230 nan 0.000 0.466 164 E N 3.836 124.066 120.200 0.051 0.000 2.338 164 E HA 0.386 4.737 4.350 0.002 0.000 0.272 164 E C 0.754 177.437 176.600 0.137 0.000 1.029 164 E CA 0.164 56.602 56.400 0.063 0.000 0.872 164 E CB 0.426 30.173 29.700 0.078 0.000 1.015 164 E HN 0.762 nan 8.360 nan 0.000 0.417 165 R N 2.971 123.504 120.500 0.055 0.000 2.563 165 R HA 0.421 4.762 4.340 0.002 0.000 0.443 165 R C 0.174 176.524 176.300 0.084 0.000 0.956 165 R CA -0.148 56.004 56.100 0.087 0.000 1.141 165 R CB -0.066 30.238 30.300 0.007 0.000 1.553 165 R HN 0.673 nan 8.270 nan 0.000 0.577 166 G N 0.541 109.372 108.800 0.053 0.000 2.661 166 G HA2 -0.130 3.831 3.960 0.002 0.000 0.685 166 G HA3 -0.130 3.831 3.960 0.002 0.000 0.685 166 G C -1.011 173.877 174.900 -0.020 0.000 1.298 166 G CA -0.415 44.699 45.100 0.023 0.000 0.855 166 G HN 0.187 nan 8.290 nan 0.000 0.560 167 S N -0.552 115.141 115.700 -0.011 0.000 2.548 167 S HA 0.764 5.235 4.470 0.002 0.000 0.286 167 S C 0.226 174.876 174.600 0.082 0.000 1.098 167 S CA -0.220 57.985 58.200 0.008 0.000 0.930 167 S CB 1.895 65.084 63.200 -0.020 0.000 1.070 167 S HN 1.219 nan 8.310 nan 0.000 0.480 168 S N 1.924 117.692 115.700 0.114 0.000 2.549 168 S HA 0.341 4.812 4.470 0.002 0.000 0.286 168 S C -0.803 173.928 174.600 0.219 0.000 1.314 168 S CA -0.018 58.276 58.200 0.157 0.000 1.062 168 S CB -0.213 63.079 63.200 0.153 0.000 0.865 168 S HN 0.546 nan 8.310 nan 0.000 0.498 169 F N 3.040 123.002 119.950 0.021 0.000 2.810 169 F HA 0.527 5.055 4.527 0.001 0.000 0.373 169 F C 0.615 176.405 175.800 -0.018 0.000 1.174 169 F CA 0.432 58.430 58.000 -0.003 0.000 1.141 169 F CB -0.008 38.994 39.000 0.004 0.000 1.420 169 F HN 0.895 nan 8.300 nan 0.000 0.518 170 G N 3.069 111.672 108.800 -0.328 0.000 2.569 170 G HA2 -0.316 3.645 3.960 0.002 0.000 0.259 170 G HA3 -0.316 3.645 3.960 0.002 0.000 0.259 170 G C -1.146 173.646 174.900 -0.179 0.000 1.263 170 G CA -0.171 44.699 45.100 -0.384 0.000 0.928 170 G HN 0.535 nan 8.290 nan 0.000 0.572 171 Y N 2.117 122.385 120.300 -0.054 0.000 2.316 171 Y HA 0.428 4.979 4.550 0.001 0.000 0.331 171 Y C 1.271 177.181 175.900 0.016 0.000 1.083 171 Y CA -0.020 58.072 58.100 -0.013 0.000 1.206 171 Y CB 0.917 39.365 38.460 -0.019 0.000 1.195 171 Y HN 0.621 nan 8.280 nan 0.000 0.497 172 D N 0.769 121.294 120.400 0.209 0.000 3.012 172 D HA -0.250 4.391 4.640 0.002 0.000 0.222 172 D C -0.633 175.743 176.300 0.127 0.000 1.167 172 D CA 0.863 54.942 54.000 0.133 0.000 0.854 172 D CB -1.024 39.836 40.800 0.099 0.000 1.107 172 D HN 0.534 nan 8.370 nan 0.000 0.421 173 N N -0.289 118.500 118.700 0.148 0.000 2.329 173 N HA 0.660 5.401 4.740 0.002 0.000 0.282 173 N C -1.334 174.289 175.510 0.188 0.000 1.198 173 N CA -0.521 52.628 53.050 0.165 0.000 0.790 173 N CB 1.537 40.143 38.487 0.198 0.000 1.579 173 N HN -0.002 nan 8.380 nan 0.000 0.475 174 L N 0.967 122.285 121.223 0.157 0.000 2.362 174 L HA 0.716 5.057 4.340 0.002 0.000 0.271 174 L C -0.578 176.324 176.870 0.053 0.000 1.002 174 L CA -1.203 53.710 54.840 0.121 0.000 0.818 174 L CB 2.068 44.183 42.059 0.094 0.000 1.298 174 L HN 0.252 nan 8.230 nan 0.000 0.420 175 V N 3.185 123.081 119.914 -0.030 0.000 2.735 175 V HA 0.545 4.666 4.120 0.002 0.000 0.310 175 V C -0.696 175.331 176.094 -0.112 0.000 1.061 175 V CA -0.514 61.682 62.300 -0.174 0.000 0.913 175 V CB 2.521 34.029 31.823 -0.525 0.000 1.005 175 V HN 0.423 nan 8.190 nan 0.000 0.428 176 V N 5.337 125.199 119.914 -0.085 0.000 2.364 176 V HA 0.344 4.465 4.120 0.002 0.000 0.272 176 V C -0.095 175.882 176.094 -0.194 0.000 1.036 176 V CA -0.475 61.758 62.300 -0.112 0.000 0.880 176 V CB 1.352 33.170 31.823 -0.008 0.000 0.991 176 V HN 0.931 nan 8.190 nan 0.000 0.460 177 D N 5.533 125.778 120.400 -0.259 0.000 2.352 177 D HA 0.165 4.806 4.640 0.002 0.000 0.245 177 D C 1.053 177.149 176.300 -0.340 0.000 1.224 177 D CA -0.307 53.544 54.000 -0.248 0.000 0.879 177 D CB 1.093 41.766 40.800 -0.211 0.000 1.057 177 D HN 0.342 nan 8.370 nan 0.000 0.491 178 M N 3.347 122.827 119.600 -0.201 0.000 2.446 178 M HA -0.096 4.385 4.480 0.002 0.000 0.263 178 M C 1.569 177.844 176.300 -0.041 0.000 1.066 178 M CA 0.707 55.961 55.300 -0.078 0.000 1.087 178 M CB -0.265 32.355 32.600 0.034 0.000 1.406 178 M HN 0.516 nan 8.290 nan 0.000 0.459 179 L N -1.014 120.146 121.223 -0.105 0.000 2.395 179 L HA 0.003 4.344 4.340 0.002 0.000 0.218 179 L C 2.495 179.298 176.870 -0.112 0.000 1.130 179 L CA 0.473 55.271 54.840 -0.069 0.000 0.826 179 L CB -0.917 41.104 42.059 -0.064 0.000 0.941 179 L HN 0.327 nan 8.230 nan 0.000 0.451 180 G N -0.064 108.582 108.800 -0.256 0.000 2.422 180 G HA2 -0.224 3.737 3.960 0.002 0.000 0.218 180 G HA3 -0.224 3.737 3.960 0.002 0.000 0.218 180 G C 1.381 176.139 174.900 -0.238 0.000 1.140 180 G CA 0.298 45.223 45.100 -0.291 0.000 0.775 180 G HN 0.241 nan 8.290 nan 0.000 0.545 181 F N 1.323 121.200 119.950 -0.122 0.000 2.102 181 F HA 0.003 4.531 4.527 0.001 0.000 0.298 181 F C 2.945 178.700 175.800 -0.075 0.000 1.105 181 F CA 0.860 58.793 58.000 -0.112 0.000 1.239 181 F CB -0.456 38.461 39.000 -0.138 0.000 0.991 181 F HN 0.189 nan 8.300 nan 0.000 0.474 182 G N -0.112 108.762 108.800 0.123 0.000 2.402 182 G HA2 -0.179 3.782 3.960 0.002 0.000 0.216 182 G HA3 -0.179 3.782 3.960 0.002 0.000 0.216 182 G C 1.743 176.656 174.900 0.022 0.000 1.162 182 G CA 0.999 46.133 45.100 0.056 0.000 0.777 182 G HN 0.229 nan 8.290 nan 0.000 0.539 183 V N 1.029 120.942 119.914 -0.003 0.000 2.332 183 V HA -0.229 3.892 4.120 0.002 0.000 0.248 183 V C 2.911 178.997 176.094 -0.013 0.000 1.055 183 V CA 2.091 64.381 62.300 -0.018 0.000 1.038 183 V CB -0.363 31.435 31.823 -0.041 0.000 0.651 183 V HN 0.388 nan 8.190 nan 0.000 0.450 184 M N -0.880 118.712 119.600 -0.013 0.000 2.117 184 M HA -0.209 4.272 4.480 0.002 0.000 0.262 184 M C 2.293 178.599 176.300 0.010 0.000 1.065 184 M CA 1.875 57.170 55.300 -0.008 0.000 1.114 184 M CB -0.470 32.126 32.600 -0.007 0.000 1.361 184 M HN 0.206 nan 8.290 nan 0.000 0.408 185 K N -0.157 120.259 120.400 0.026 0.000 2.063 185 K HA -0.236 4.085 4.320 0.002 0.000 0.208 185 K C 2.064 178.674 176.600 0.017 0.000 1.048 185 K CA 1.484 57.786 56.287 0.025 0.000 0.928 185 K CB -0.153 32.365 32.500 0.029 0.000 0.713 185 K HN 0.140 nan 8.250 nan 0.000 0.442 186 Q N -0.088 119.720 119.800 0.013 0.000 2.269 186 Q HA -0.050 4.291 4.340 0.002 0.000 0.201 186 Q C 1.611 177.617 176.000 0.010 0.000 0.946 186 Q CA 1.537 57.347 55.803 0.011 0.000 0.877 186 Q CB 0.288 29.030 28.738 0.007 0.000 0.963 186 Q HN 0.422 nan 8.270 nan 0.000 0.472 187 T N -4.333 110.225 114.554 0.007 0.000 3.044 187 T HA 0.105 4.456 4.350 0.002 0.000 0.250 187 T C 1.257 175.965 174.700 0.013 0.000 1.081 187 T CA 0.269 62.373 62.100 0.007 0.000 1.040 187 T CB -0.178 68.689 68.868 -0.002 0.000 0.962 187 T HN 0.205 nan 8.240 nan 0.000 0.506 188 C N 1.680 120.989 119.300 0.014 0.000 2.863 188 C HA 0.737 5.198 4.460 0.002 0.000 0.284 188 C C 1.855 176.869 174.990 0.040 0.000 1.426 188 C CA -0.594 58.435 59.018 0.019 0.000 1.782 188 C CB -0.925 26.812 27.740 -0.005 0.000 2.554 188 C HN 0.857 nan 8.230 nan 0.000 0.566 189 G N 2.600 111.425 108.800 0.041 0.000 2.160 189 G HA2 -0.318 3.643 3.960 0.002 0.000 0.244 189 G HA3 -0.318 3.643 3.960 0.002 0.000 0.244 189 G C 0.359 175.280 174.900 0.034 0.000 1.022 189 G CA 0.656 45.782 45.100 0.045 0.000 0.741 189 G HN 0.639 nan 8.290 nan 0.000 0.508 190 N N -1.864 116.851 118.700 0.026 0.000 2.708 190 N HA -0.183 4.558 4.740 0.002 0.000 0.249 190 N C 0.662 176.186 175.510 0.025 0.000 1.097 190 N CA 1.332 54.396 53.050 0.023 0.000 0.710 190 N CB -1.376 37.123 38.487 0.020 0.000 1.032 190 N HN 0.897 nan 8.380 nan 0.000 0.551 191 L N -0.323 120.915 121.223 0.025 0.000 2.492 191 L HA 0.172 4.513 4.340 0.002 0.000 0.280 191 L C -1.361 175.520 176.870 0.019 0.000 1.240 191 L CA -1.263 53.589 54.840 0.019 0.000 0.831 191 L CB -0.078 41.983 42.059 0.004 0.000 1.100 191 L HN 0.086 nan 8.230 nan 0.000 0.505 192 P HA 0.016 nan 4.420 nan 0.000 0.263 192 P C -0.965 176.350 177.300 0.026 0.000 1.195 192 P CA 0.079 63.201 63.100 0.036 0.000 0.762 192 P CB 0.486 32.220 31.700 0.056 0.000 0.799 193 V N 5.706 125.642 119.914 0.037 0.000 2.398 193 V HA 0.472 4.593 4.120 0.002 0.000 0.286 193 V C 0.611 176.739 176.094 0.056 0.000 1.026 193 V CA -0.479 61.850 62.300 0.048 0.000 0.868 193 V CB 1.006 32.879 31.823 0.082 0.000 0.982 193 V HN 0.426 nan 8.190 nan 0.000 0.443 194 I N 0.949 121.553 120.570 0.056 0.000 3.067 194 I HA 0.733 4.904 4.170 0.002 0.000 0.312 194 I C -1.524 174.721 176.117 0.213 0.000 1.073 194 I CA -0.839 60.519 61.300 0.096 0.000 1.016 194 I CB 2.474 40.460 38.000 -0.023 0.000 1.227 194 I HN 0.440 nan 8.210 nan 0.000 0.456 195 F N 3.072 123.059 119.950 0.062 0.000 2.496 195 F HA 0.409 4.937 4.527 0.001 0.000 0.341 195 F C -0.795 175.071 175.800 0.110 0.000 1.134 195 F CA -1.491 56.580 58.000 0.117 0.000 0.968 195 F CB 1.017 40.082 39.000 0.108 0.000 1.205 195 F HN 0.551 nan 8.300 nan 0.000 0.436 196 D N 5.668 126.129 120.400 0.103 0.000 2.453 196 D HA 0.182 4.823 4.640 0.002 0.000 0.223 196 D C 0.849 176.978 176.300 -0.284 0.000 1.183 196 D CA 0.128 54.069 54.000 -0.099 0.000 0.933 196 D CB 0.870 41.505 40.800 -0.275 0.000 1.038 196 D HN 0.352 nan 8.370 nan 0.000 0.513 197 V N 3.043 122.653 119.914 -0.507 0.000 2.591 197 V HA -0.153 3.968 4.120 0.002 0.000 0.249 197 V C 2.397 178.340 176.094 -0.252 0.000 1.053 197 V CA 1.466 63.390 62.300 -0.627 0.000 1.068 197 V CB -0.511 30.990 31.823 -0.536 0.000 0.689 197 V HN 0.511 nan 8.190 nan 0.000 0.462 198 T N -0.467 113.970 114.554 -0.196 0.000 2.708 198 T HA -0.215 4.136 4.350 0.002 0.000 0.266 198 T C 1.655 176.212 174.700 -0.238 0.000 1.037 198 T CA 2.030 63.992 62.100 -0.231 0.000 1.146 198 T CB -0.331 68.341 68.868 -0.326 0.000 0.865 198 T HN 0.650 nan 8.240 nan 0.000 0.435 199 H N -0.045 119.034 119.070 0.016 0.000 2.548 199 H HA 0.279 4.836 4.556 0.002 0.000 0.265 199 H C 2.200 177.540 175.328 0.020 0.000 0.969 199 H CA 0.276 56.336 56.048 0.019 0.000 1.155 199 H CB 0.258 30.024 29.762 0.007 0.000 1.394 199 H HN 0.173 nan 8.280 nan 0.000 0.570 200 S N 0.092 115.837 115.700 0.075 0.000 2.496 200 S HA 0.096 4.567 4.470 0.002 0.000 0.224 200 S C 0.813 175.464 174.600 0.085 0.000 0.996 200 S CA 0.170 58.433 58.200 0.105 0.000 0.927 200 S CB 0.285 63.586 63.200 0.168 0.000 0.774 200 S HN 0.195 nan 8.310 nan 0.000 0.524 216 A N 1.112 123.970 122.820 0.062 0.000 2.076 216 A HA -0.191 4.130 4.320 0.002 0.000 0.220 216 A C 1.934 179.552 177.584 0.058 0.000 1.160 216 A CA 1.331 53.401 52.037 0.056 0.000 0.653 216 A CB -0.211 18.810 19.000 0.036 0.000 0.801 216 A HN 0.331 nan 8.150 nan 0.000 0.455 217 Q N -0.794 119.043 119.800 0.060 0.000 2.046 217 Q HA -0.127 4.214 4.340 0.002 0.000 0.200 217 Q C 2.527 178.576 176.000 0.081 0.000 0.975 217 Q CA 1.336 57.176 55.803 0.061 0.000 0.836 217 Q CB -0.387 28.383 28.738 0.054 0.000 0.896 217 Q HN 0.700 nan 8.270 nan 0.000 0.428 218 A N 1.026 123.909 122.820 0.105 0.000 1.908 218 A HA -0.203 4.118 4.320 0.002 0.000 0.218 218 A C 2.048 179.773 177.584 0.234 0.000 1.181 218 A CA 1.350 53.479 52.037 0.153 0.000 0.627 218 A CB -0.603 18.487 19.000 0.150 0.000 0.818 218 A HN 0.338 nan 8.150 nan 0.000 0.445 219 L N -0.388 120.957 121.223 0.204 0.000 2.109 219 L HA -0.083 4.258 4.340 0.002 0.000 0.207 219 L C 1.634 178.473 176.870 -0.053 0.000 1.086 219 L CA 2.323 57.152 54.840 -0.017 0.000 0.760 219 L CB -0.542 41.467 42.059 -0.084 0.000 0.910 219 L HN 0.286 nan 8.230 nan 0.000 0.437 220 D N -0.761 119.645 120.400 0.009 0.000 2.097 220 D HA -0.166 4.475 4.640 0.002 0.000 0.197 220 D C 2.126 178.455 176.300 0.049 0.000 0.984 220 D CA 1.229 55.235 54.000 0.011 0.000 0.826 220 D CB -0.170 40.645 40.800 0.024 0.000 0.973 220 D HN 0.242 nan 8.370 nan 0.000 0.460 221 L N 0.750 122.029 121.223 0.093 0.000 2.046 221 L HA -0.044 4.296 4.340 0.002 0.000 0.208 221 L C 2.105 179.141 176.870 0.276 0.000 1.077 221 L CA 1.635 56.585 54.840 0.183 0.000 0.747 221 L CB -0.860 41.308 42.059 0.182 0.000 0.896 221 L HN -0.019 nan 8.230 nan 0.000 0.432 222 A N -0.757 122.154 122.820 0.152 0.000 1.902 222 A HA -0.177 4.144 4.320 0.002 0.000 0.217 222 A C 2.261 179.879 177.584 0.057 0.000 1.181 222 A CA 1.952 54.063 52.037 0.123 0.000 0.623 222 A CB -0.847 18.192 19.000 0.065 0.000 0.818 222 A HN 0.470 nan 8.150 nan 0.000 0.443 223 L N -0.801 120.401 121.223 -0.035 0.000 2.046 223 L HA -0.187 4.154 4.340 0.002 0.000 0.208 223 L C 3.115 179.969 176.870 -0.027 0.000 1.077 223 L CA 1.051 55.845 54.840 -0.077 0.000 0.747 223 L CB -0.581 41.416 42.059 -0.103 0.000 0.896 223 L HN 0.433 nan 8.230 nan 0.000 0.432 224 A N 0.365 123.201 122.820 0.027 0.000 1.883 224 A HA -0.157 4.164 4.320 0.002 0.000 0.217 224 A C 2.408 179.996 177.584 0.007 0.000 1.186 224 A CA 1.902 53.956 52.037 0.028 0.000 0.624 224 A CB -1.335 17.700 19.000 0.059 0.000 0.822 224 A HN 0.448 nan 8.150 nan 0.000 0.444 225 G N -0.999 107.839 108.800 0.064 0.000 2.421 225 G HA2 -0.170 3.791 3.960 0.002 0.000 0.216 225 G HA3 -0.170 3.791 3.960 0.002 0.000 0.216 225 G C 1.414 176.145 174.900 -0.282 0.000 1.171 225 G CA 1.250 46.252 45.100 -0.163 0.000 0.775 225 G HN 0.353 nan 8.290 nan 0.000 0.543 226 M N 1.277 120.802 119.600 -0.126 0.000 2.476 226 M HA 0.192 4.673 4.480 0.002 0.000 0.262 226 M C 2.813 179.021 176.300 -0.154 0.000 1.079 226 M CA 0.518 55.716 55.300 -0.171 0.000 1.104 226 M CB -1.079 31.404 32.600 -0.196 0.000 1.409 226 M HN 0.302 nan 8.290 nan 0.000 0.467 227 A N 0.444 123.191 122.820 -0.122 0.000 2.070 227 A HA -0.100 4.221 4.320 0.002 0.000 0.220 227 A C 2.155 179.682 177.584 -0.095 0.000 1.159 227 A CA 1.946 53.929 52.037 -0.091 0.000 0.656 227 A CB -1.012 17.951 19.000 -0.062 0.000 0.800 227 A HN 0.593 nan 8.150 nan 0.000 0.453 228 T N -3.978 110.488 114.554 -0.147 0.000 3.129 228 T HA 0.226 4.577 4.350 0.002 0.000 0.251 228 T C 0.546 175.161 174.700 -0.141 0.000 1.117 228 T CA 0.403 62.423 62.100 -0.134 0.000 1.034 228 T CB -0.386 68.397 68.868 -0.142 0.000 0.968 228 T HN 0.524 nan 8.240 nan 0.000 0.526 229 R N 0.061 120.476 120.500 -0.142 0.000 2.534 229 R HA -0.076 4.265 4.340 0.002 0.000 0.330 229 R C -1.482 174.753 176.300 -0.108 0.000 1.000 229 R CA 0.011 56.055 56.100 -0.093 0.000 0.702 229 R CB -1.799 28.470 30.300 -0.051 0.000 2.044 229 R HN 0.561 nan 8.270 nan 0.000 0.463 230 L N 1.944 123.103 121.223 -0.107 0.000 2.341 230 L HA 0.635 4.976 4.340 0.002 0.000 0.267 230 L C 1.439 178.333 176.870 0.039 0.000 1.009 230 L CA -0.294 54.493 54.840 -0.089 0.000 0.819 230 L CB 1.744 43.682 42.059 -0.202 0.000 1.323 230 L HN 0.513 nan 8.230 nan 0.000 0.425 231 A N 1.297 124.163 122.820 0.077 0.000 2.015 231 A HA 0.391 4.712 4.320 0.002 0.000 0.219 231 A C 0.850 178.592 177.584 0.264 0.000 1.163 231 A CA 1.292 53.418 52.037 0.148 0.000 0.646 231 A CB -0.261 18.820 19.000 0.134 0.000 0.806 231 A HN 0.863 nan 8.150 nan 0.000 0.448 232 G N -2.286 106.692 108.800 0.296 0.000 2.547 232 G HA2 0.499 4.460 3.960 0.002 0.000 0.291 232 G HA3 0.499 4.460 3.960 0.002 0.000 0.291 232 G C -1.941 173.214 174.900 0.425 0.000 1.471 232 G CA -0.368 45.018 45.100 0.476 0.000 0.798 232 G HN 0.661 nan 8.290 nan 0.000 0.504 233 L N 0.208 121.764 121.223 0.556 0.000 2.408 233 L HA 0.898 5.239 4.340 0.002 0.000 0.268 233 L C -1.722 175.437 176.870 0.482 0.000 0.986 233 L CA -1.012 54.079 54.840 0.419 0.000 0.820 233 L CB 1.892 44.142 42.059 0.319 0.000 1.303 233 L HN 0.588 nan 8.230 nan 0.000 0.411 234 F N 7.081 127.116 119.950 0.142 0.000 2.499 234 F HA 0.724 5.251 4.527 0.001 0.000 0.333 234 F C -1.481 174.324 175.800 0.009 0.000 1.138 234 F CA -0.779 57.280 58.000 0.099 0.000 0.945 234 F CB 1.245 40.226 39.000 -0.031 0.000 1.181 234 F HN 0.501 nan 8.300 nan 0.000 0.435 235 L N 2.357 123.604 121.223 0.039 0.000 2.479 235 L HA 0.676 5.016 4.340 0.002 0.000 0.255 235 L C -1.668 175.145 176.870 -0.094 0.000 1.026 235 L CA -0.988 53.848 54.840 -0.007 0.000 0.842 235 L CB 2.034 44.068 42.059 -0.042 0.000 1.444 235 L HN 0.490 nan 8.230 nan 0.000 0.409 236 E N 0.341 120.499 120.200 -0.071 0.000 2.212 236 E HA 0.782 5.133 4.350 0.002 0.000 0.268 236 E C -1.160 175.445 176.600 0.008 0.000 0.902 236 E CA -0.797 55.588 56.400 -0.025 0.000 0.779 236 E CB 2.166 31.850 29.700 -0.027 0.000 1.172 236 E HN 0.744 nan 8.360 nan 0.000 0.409 237 S N 0.595 116.350 115.700 0.091 0.000 2.638 237 S HA 0.446 4.917 4.470 0.002 0.000 0.302 237 S C -1.139 173.511 174.600 0.083 0.000 1.096 237 S CA -0.896 57.309 58.200 0.009 0.000 0.953 237 S CB 0.909 64.075 63.200 -0.056 0.000 1.107 237 S HN 0.592 nan 8.310 nan 0.000 0.503 238 H N -1.184 117.894 119.070 0.015 0.000 2.524 238 H HA 0.737 5.294 4.556 0.001 0.000 0.353 238 H C -3.189 172.148 175.328 0.015 0.000 1.136 238 H CA -2.171 53.895 56.048 0.030 0.000 1.193 238 H CB 0.151 29.928 29.762 0.025 0.000 1.558 238 H HN 0.205 nan 8.280 nan 0.000 0.515 252 L N 3.676 124.815 121.223 -0.139 0.000 2.426 252 L HA 0.569 4.910 4.340 0.002 0.000 0.271 252 L C -2.164 174.464 176.870 -0.403 0.000 1.169 252 L CA -1.075 53.609 54.840 -0.259 0.000 0.836 252 L CB 0.463 42.274 42.059 -0.414 0.000 1.112 252 L HN 0.459 nan 8.230 nan 0.000 0.465 253 P HA 0.006 nan 4.420 nan 0.000 0.271 253 P C 0.349 177.379 177.300 -0.450 0.000 1.220 253 P CA -0.209 62.549 63.100 -0.570 0.000 0.768 253 P CB 0.741 32.249 31.700 -0.320 0.000 0.848 254 L N 4.415 125.416 121.223 -0.371 0.000 2.079 254 L HA -0.202 4.139 4.340 0.002 0.000 0.210 254 L C 2.256 178.983 176.870 -0.239 0.000 1.081 254 L CA 1.875 56.542 54.840 -0.288 0.000 0.752 254 L CB -1.248 40.672 42.059 -0.231 0.000 0.896 254 L HN 0.546 nan 8.230 nan 0.000 0.433 255 H N -1.643 117.298 119.070 -0.216 0.000 2.546 255 H HA -0.030 4.527 4.556 0.002 0.000 0.277 255 H C 1.557 176.854 175.328 -0.051 0.000 1.004 255 H CA 0.966 56.923 56.048 -0.152 0.000 1.231 255 H CB -0.202 29.478 29.762 -0.138 0.000 1.382 255 H HN 0.439 nan 8.280 nan 0.000 0.580 256 L N 0.746 121.605 121.223 -0.608 0.000 2.607 256 L HA 0.032 4.373 4.340 0.002 0.000 0.228 256 L C 2.151 178.929 176.870 -0.153 0.000 1.123 256 L CA -0.250 54.352 54.840 -0.396 0.000 0.890 256 L CB 0.071 41.858 42.059 -0.453 0.000 1.103 256 L HN 0.116 nan 8.230 nan 0.000 0.468 257 L N 0.656 121.787 121.223 -0.153 0.000 1.990 257 L HA -0.265 4.076 4.340 0.002 0.000 0.213 257 L C 2.424 179.284 176.870 -0.017 0.000 1.072 257 L CA 2.116 56.876 54.840 -0.132 0.000 0.755 257 L CB -0.343 41.572 42.059 -0.239 0.000 0.889 257 L HN 0.344 nan 8.230 nan 0.000 0.432 258 E N -0.983 119.205 120.200 -0.020 0.000 2.077 258 E HA -0.304 4.047 4.350 0.002 0.000 0.193 258 E C 1.895 178.517 176.600 0.036 0.000 0.989 258 E CA 1.563 57.958 56.400 -0.007 0.000 0.800 258 E CB -0.187 29.507 29.700 -0.011 0.000 0.746 258 E HN 0.698 nan 8.360 nan 0.000 0.452 259 D N -0.853 119.573 120.400 0.042 0.000 2.117 259 D HA -0.188 4.453 4.640 0.002 0.000 0.197 259 D C 1.733 178.075 176.300 0.070 0.000 0.987 259 D CA 1.087 55.113 54.000 0.044 0.000 0.829 259 D CB -0.207 40.614 40.800 0.034 0.000 0.961 259 D HN 0.254 nan 8.370 nan 0.000 0.460 260 F N 0.474 120.393 119.950 -0.051 0.000 2.102 260 F HA -0.070 4.458 4.527 0.002 0.000 0.298 260 F C 1.894 177.685 175.800 -0.015 0.000 1.105 260 F CA 1.263 59.237 58.000 -0.043 0.000 1.239 260 F CB -0.059 38.905 39.000 -0.060 0.000 0.991 260 F HN -0.015 nan 8.300 nan 0.000 0.474 261 L N -0.292 121.082 121.223 0.252 0.000 2.156 261 L HA -0.179 4.162 4.340 0.002 0.000 0.208 261 L C 2.370 179.303 176.870 0.105 0.000 1.095 261 L CA 0.859 55.828 54.840 0.214 0.000 0.770 261 L CB -0.581 41.603 42.059 0.209 0.000 0.914 261 L HN 0.205 nan 8.230 nan 0.000 0.439 262 I N -0.162 120.439 120.570 0.052 0.000 2.208 262 I HA -0.317 3.854 4.170 0.002 0.000 0.245 262 I C 2.707 178.815 176.117 -0.016 0.000 1.097 262 I CA 1.433 62.746 61.300 0.022 0.000 1.363 262 I CB -0.185 37.821 38.000 0.009 0.000 1.051 262 I HN 0.221 nan 8.210 nan 0.000 0.413 263 R N 0.119 120.573 120.500 -0.076 0.000 2.090 263 R HA -0.073 4.268 4.340 0.002 0.000 0.228 263 R C 2.239 178.440 176.300 -0.165 0.000 1.110 263 R CA 1.018 57.040 56.100 -0.131 0.000 0.973 263 R CB -0.140 30.042 30.300 -0.196 0.000 0.869 263 R HN 0.239 nan 8.270 nan 0.000 0.440 264 I N 1.413 121.852 120.570 -0.218 0.000 2.252 264 I HA -0.247 3.924 4.170 0.002 0.000 0.245 264 I C 2.331 178.349 176.117 -0.165 0.000 1.102 264 I CA 1.463 62.597 61.300 -0.276 0.000 1.385 264 I CB -0.890 36.893 38.000 -0.361 0.000 1.064 264 I HN 0.171 nan 8.210 nan 0.000 0.414 265 K N 1.223 121.655 120.400 0.052 0.000 2.097 265 K HA -0.152 4.169 4.320 0.002 0.000 0.206 265 K C 2.220 178.865 176.600 0.075 0.000 1.049 265 K CA 1.467 57.875 56.287 0.203 0.000 0.933 265 K CB 0.010 32.643 32.500 0.220 0.000 0.717 265 K HN 0.232 nan 8.250 nan 0.000 0.442 266 A N 1.549 124.377 122.820 0.014 0.000 1.865 266 A HA -0.192 4.129 4.320 0.002 0.000 0.217 266 A C 2.147 179.720 177.584 -0.019 0.000 1.191 266 A CA 1.652 53.686 52.037 -0.004 0.000 0.623 266 A CB -0.748 18.237 19.000 -0.024 0.000 0.826 266 A HN 0.451 nan 8.150 nan 0.000 0.444 267 L N -0.601 120.590 121.223 -0.053 0.000 2.056 267 L HA -0.182 4.159 4.340 0.002 0.000 0.207 267 L C 2.248 179.089 176.870 -0.050 0.000 1.078 267 L CA 2.424 57.225 54.840 -0.064 0.000 0.749 267 L CB -0.355 41.643 42.059 -0.102 0.000 0.901 267 L HN 0.531 nan 8.230 nan 0.000 0.433 268 D N -0.447 119.922 120.400 -0.053 0.000 2.097 268 D HA -0.243 4.398 4.640 0.002 0.000 0.195 268 D C 1.710 178.038 176.300 0.047 0.000 0.989 268 D CA 1.572 55.571 54.000 -0.002 0.000 0.827 268 D CB 0.052 40.894 40.800 0.070 0.000 0.966 268 D HN 0.341 nan 8.370 nan 0.000 0.456 269 D N -0.369 120.067 120.400 0.060 0.000 2.117 269 D HA -0.139 4.502 4.640 0.002 0.000 0.197 269 D C 2.055 178.369 176.300 0.023 0.000 0.987 269 D CA 0.475 54.504 54.000 0.049 0.000 0.829 269 D CB -0.408 40.419 40.800 0.046 0.000 0.961 269 D HN 0.254 nan 8.370 nan 0.000 0.460 270 L N 0.531 121.759 121.223 0.009 0.000 1.994 270 L HA -0.143 4.198 4.340 0.002 0.000 0.208 270 L C 2.039 178.907 176.870 -0.003 0.000 1.071 270 L CA 1.407 56.246 54.840 -0.001 0.000 0.745 270 L CB -0.398 41.655 42.059 -0.011 0.000 0.892 270 L HN -0.050 nan 8.230 nan 0.000 0.431 271 I N -0.078 120.487 120.570 -0.008 0.000 2.179 271 I HA -0.235 3.936 4.170 0.002 0.000 0.242 271 I C 2.373 178.489 176.117 -0.002 0.000 1.088 271 I CA 1.325 62.618 61.300 -0.013 0.000 1.357 271 I CB -1.264 36.719 38.000 -0.027 0.000 1.051 271 I HN 0.347 nan 8.210 nan 0.000 0.409 272 K N 0.757 121.163 120.400 0.010 0.000 2.283 272 K HA -0.045 4.276 4.320 0.002 0.000 0.202 272 K C 2.016 178.625 176.600 0.014 0.000 1.048 272 K CA 1.243 57.541 56.287 0.018 0.000 0.948 272 K CB -0.288 32.235 32.500 0.038 0.000 0.742 272 K HN 0.439 nan 8.250 nan 0.000 0.458 273 S N 0.067 115.774 115.700 0.011 0.000 2.527 273 S HA -0.014 4.457 4.470 0.002 0.000 0.222 273 S C 0.648 175.251 174.600 0.005 0.000 0.985 273 S CA -0.116 58.089 58.200 0.009 0.000 0.921 273 S CB 0.047 63.252 63.200 0.009 0.000 0.772 273 S HN 0.223 nan 8.310 nan 0.000 0.529 274 Q N 2.605 122.406 119.800 0.002 0.000 2.256 274 Q HA 0.503 4.844 4.340 0.002 0.000 0.257 274 Q C -2.697 173.303 176.000 0.000 0.000 0.936 274 Q CA -2.660 53.143 55.803 -0.000 0.000 0.903 274 Q CB 1.237 29.973 28.738 -0.003 0.000 1.263 274 Q HN 0.264 nan 8.270 nan 0.000 0.440 275 P HA 0.055 nan 4.420 nan 0.000 0.271 275 P C -0.364 176.936 177.300 -0.001 0.000 1.216 275 P CA -0.047 63.053 63.100 0.001 0.000 0.776 275 P CB 0.733 32.433 31.700 0.001 0.000 0.881 276 I N 2.032 122.601 120.570 -0.001 0.000 2.845 276 I HA -0.136 4.035 4.170 0.002 0.000 0.296 276 I C 0.974 177.090 176.117 -0.002 0.000 1.216 276 I CA 0.275 61.574 61.300 -0.002 0.000 1.438 276 I CB -0.012 37.987 38.000 -0.001 0.000 1.342 276 I HN 0.263 nan 8.210 nan 0.000 0.577 277 L N 7.175 128.396 121.223 -0.003 0.000 2.280 277 L HA 0.375 4.716 4.340 0.002 0.000 0.287 277 L C -0.064 176.804 176.870 -0.002 0.000 1.023 277 L CA 0.208 55.046 54.840 -0.003 0.000 0.819 277 L CB 1.425 43.481 42.059 -0.004 0.000 1.212 277 L HN 0.476 nan 8.230 nan 0.000 0.420 278 T N 6.494 121.048 114.554 -0.001 0.000 2.832 278 T HA 0.542 4.893 4.350 0.002 0.000 0.296 278 T C 0.010 174.709 174.700 -0.001 0.000 0.968 278 T CA 0.154 62.253 62.100 -0.001 0.000 1.107 278 T CB 0.101 68.969 68.868 -0.000 0.000 0.916 278 T HN 0.415 nan 8.240 nan 0.000 0.517 279 I N 2.939 123.508 120.570 -0.001 0.000 2.493 279 I HA 0.400 4.571 4.170 0.002 0.000 0.298 279 I C 0.422 176.539 176.117 -0.001 0.000 0.998 279 I CA -1.060 60.239 61.300 -0.002 0.000 1.137 279 I CB 1.903 39.902 38.000 -0.002 0.000 1.310 279 I HN 0.472 nan 8.210 nan 0.000 0.445 280 E N 0.000 120.199 120.200 -0.001 0.000 2.725 280 E HA 0.000 4.351 4.350 0.002 0.000 0.291 280 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 280 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 280 E HN 0.000 nan 8.360 nan 0.000 0.440