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 1yjx_1_H DATA FIRST_RESID 4 DATA SEQUENCE YKLVLIRHGE SAWNLENRFS GWYDADLSPA GHEEAKRGGQ ALRDAGYEFD DATA SEQUENCE ICFTSVQKRA IRTLWTVLDA IDQMWLPVVR TWRLNERHYG GLTGLNKAET DATA SEQUENCE AAKHGEAQVK IWRRSYDVPP PPMEPDHPFY SNISKDRRYA DLTEDQLPSC DATA SEQUENCE ESLKDTIARA LPFWNEEIVP QIKEGKRVLI AAHGNSLRGI VKHLEGLSEE DATA SEQUENCE AIMELNLPTG IPIVYELDKN LKPIKPMQFL GDEETVRKAM E 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.968 175.900 0.113 0.000 1.272 4 Y CA 0.000 58.145 58.100 0.075 0.000 1.940 4 Y CB 0.000 38.508 38.460 0.080 0.000 1.050 5 K N 4.753 125.302 120.400 0.249 0.000 2.316 5 K HA 0.470 4.790 4.320 -0.000 0.000 0.267 5 K C -0.941 175.841 176.600 0.305 0.000 1.025 5 K CA -0.592 55.853 56.287 0.264 0.000 0.896 5 K CB 2.195 34.836 32.500 0.234 0.000 1.124 5 K HN 0.468 nan 8.250 nan 0.000 0.451 6 L N 4.241 125.669 121.223 0.342 0.000 2.295 6 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 6 L C -1.021 176.079 176.870 0.382 0.000 1.035 6 L CA -0.907 54.142 54.840 0.348 0.000 0.806 6 L CB 1.444 43.700 42.059 0.328 0.000 1.214 6 L HN 0.299 nan 8.230 nan 0.000 0.426 7 V N 6.084 126.217 119.914 0.365 0.000 2.487 7 V HA 0.469 4.589 4.120 -0.000 0.000 0.298 7 V C -0.072 176.128 176.094 0.177 0.000 1.028 7 V CA -0.518 61.953 62.300 0.284 0.000 0.860 7 V CB 1.881 33.912 31.823 0.348 0.000 0.991 7 V HN 0.613 nan 8.190 nan 0.000 0.427 8 L N 5.390 126.719 121.223 0.177 0.000 2.333 8 L HA 0.725 5.065 4.340 -0.000 0.000 0.269 8 L C -0.672 176.238 176.870 0.066 0.000 1.010 8 L CA -0.684 54.231 54.840 0.125 0.000 0.818 8 L CB 2.312 44.483 42.059 0.185 0.000 1.306 8 L HN 0.551 nan 8.230 nan 0.000 0.430 9 I N 2.058 122.631 120.570 0.006 0.000 2.586 9 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 9 I C -0.838 175.233 176.117 -0.076 0.000 1.147 9 I CA -0.460 60.821 61.300 -0.031 0.000 1.047 9 I CB 1.865 39.831 38.000 -0.057 0.000 1.244 9 I HN 0.667 nan 8.210 nan 0.000 0.429 10 R N 6.113 126.555 120.500 -0.096 0.000 2.254 10 R HA 0.336 4.676 4.340 -0.000 0.000 0.318 10 R C -0.550 175.616 176.300 -0.224 0.000 1.031 10 R CA -0.437 55.549 56.100 -0.191 0.000 0.905 10 R CB 0.560 30.753 30.300 -0.178 0.000 1.050 10 R HN 0.741 nan 8.270 nan 0.000 0.456 11 H N 1.771 120.759 119.070 -0.136 0.000 2.929 11 H HA 0.229 4.785 4.556 -0.000 0.000 0.358 11 H C 0.509 175.798 175.328 -0.064 0.000 1.111 11 H CA 0.112 56.086 56.048 -0.124 0.000 1.409 11 H CB 0.417 30.080 29.762 -0.165 0.000 1.373 11 H HN 0.722 nan 8.280 nan 0.000 0.610 12 G N 0.554 109.435 108.800 0.134 0.000 2.509 12 G HA2 0.121 4.081 3.960 -0.000 0.000 0.269 12 G HA3 0.121 4.081 3.960 -0.000 0.000 0.269 12 G C -0.573 174.451 174.900 0.208 0.000 1.416 12 G CA -0.603 44.557 45.100 0.101 0.000 1.052 12 G HN 0.961 nan 8.290 nan 0.000 0.542 13 E N -0.489 119.783 120.200 0.119 0.000 2.608 13 E HA 0.169 4.519 4.350 -0.000 0.000 0.259 13 E C 0.515 177.181 176.600 0.110 0.000 0.951 13 E CA 0.153 56.622 56.400 0.116 0.000 0.945 13 E CB 0.238 29.983 29.700 0.075 0.000 0.916 13 E HN 0.455 nan 8.360 nan 0.000 0.477 14 S N 3.078 118.847 115.700 0.116 0.000 2.718 14 S HA 0.579 5.049 4.470 -0.000 0.000 0.300 14 S C 0.992 175.661 174.600 0.116 0.000 1.117 14 S CA -0.288 57.954 58.200 0.070 0.000 1.002 14 S CB 1.664 64.884 63.200 0.033 0.000 1.092 14 S HN 0.641 nan 8.310 nan 0.000 0.542 15 A N 0.344 123.234 122.820 0.117 0.000 1.908 15 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 15 A C 1.668 179.451 177.584 0.331 0.000 1.181 15 A CA 1.413 53.565 52.037 0.191 0.000 0.627 15 A CB -1.219 17.896 19.000 0.192 0.000 0.818 15 A HN 0.911 nan 8.150 nan 0.000 0.445 16 W N 0.563 121.889 121.300 0.043 0.000 2.519 16 W HA 0.021 4.681 4.660 -0.000 0.000 0.266 16 W C 2.049 178.558 176.519 -0.017 0.000 1.253 16 W CA 0.355 57.708 57.345 0.013 0.000 1.274 16 W CB -0.659 28.819 29.460 0.030 0.000 1.114 16 W HN 0.372 nan 8.180 nan 0.000 0.596 17 N N 0.658 119.490 118.700 0.220 0.000 2.084 17 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 17 N C 1.827 177.367 175.510 0.051 0.000 1.030 17 N CA 1.908 55.026 53.050 0.113 0.000 0.849 17 N CB -0.836 37.720 38.487 0.116 0.000 1.012 17 N HN 0.261 nan 8.380 nan 0.000 0.423 18 L N -1.119 120.142 121.223 0.063 0.000 2.599 18 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 18 L C 1.067 177.936 176.870 -0.002 0.000 1.141 18 L CA 0.880 55.736 54.840 0.027 0.000 0.877 18 L CB -0.149 41.932 42.059 0.037 0.000 1.009 18 L HN -0.057 nan 8.230 nan 0.000 0.447 19 E N 1.013 121.206 120.200 -0.012 0.000 2.479 19 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 19 E C -0.088 176.418 176.600 -0.157 0.000 1.049 19 E CA -0.127 56.221 56.400 -0.088 0.000 0.870 19 E CB 0.110 29.725 29.700 -0.142 0.000 0.944 19 E HN 0.595 nan 8.360 nan 0.000 0.492 20 N N 1.567 120.188 118.700 -0.131 0.000 2.738 20 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 20 N C -1.015 174.303 175.510 -0.321 0.000 1.047 20 N CA 0.063 53.000 53.050 -0.189 0.000 0.707 20 N CB -0.271 38.118 38.487 -0.163 0.000 0.937 20 N HN 0.099 nan 8.380 nan 0.000 0.545 21 R N 0.204 120.504 120.500 -0.333 0.000 2.832 21 R HA 0.371 4.711 4.340 -0.000 0.000 0.271 21 R C -0.540 175.567 176.300 -0.321 0.000 0.996 21 R CA -0.624 55.199 56.100 -0.461 0.000 0.977 21 R CB 0.693 30.531 30.300 -0.770 0.000 1.168 21 R HN -0.002 nan 8.270 nan 0.000 0.482 22 F N 0.512 120.356 119.950 -0.177 0.000 2.467 22 F HA 0.089 4.616 4.527 -0.000 0.000 0.362 22 F C 1.395 177.270 175.800 0.125 0.000 1.090 22 F CA 0.362 58.242 58.000 -0.201 0.000 1.202 22 F CB 1.194 39.961 39.000 -0.388 0.000 1.113 22 F HN 0.488 nan 8.300 nan 0.000 0.541 23 S N 1.528 117.464 115.700 0.393 0.000 2.438 23 S HA 0.297 4.767 4.470 -0.000 0.000 0.220 23 S C 1.715 176.482 174.600 0.279 0.000 1.045 23 S CA 0.356 58.824 58.200 0.447 0.000 0.940 23 S CB -0.562 62.817 63.200 0.298 0.000 0.863 23 S HN 1.076 nan 8.310 nan 0.000 0.539 24 G N 1.407 110.397 108.800 0.315 0.000 2.596 24 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.304 24 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.304 24 G C 0.334 175.364 174.900 0.217 0.000 1.189 24 G CA 0.673 45.957 45.100 0.307 0.000 0.986 24 G HN 0.460 nan 8.290 nan 0.000 0.548 25 W N 0.942 122.075 121.300 -0.277 0.000 3.256 25 W HA 0.462 5.122 4.660 -0.000 0.000 0.269 25 W C 1.001 177.384 176.519 -0.225 0.000 1.310 25 W CA -0.292 56.883 57.345 -0.283 0.000 1.673 25 W CB -0.831 28.376 29.460 -0.421 0.000 1.115 25 W HN 0.436 nan 8.180 nan 0.000 0.686 26 Y N 2.019 122.226 120.300 -0.155 0.000 2.620 26 Y HA -0.040 4.510 4.550 -0.000 0.000 0.330 26 Y C 0.881 176.544 175.900 -0.396 0.000 1.186 26 Y CA 0.064 57.947 58.100 -0.361 0.000 1.467 26 Y CB 0.394 38.376 38.460 -0.797 0.000 1.262 26 Y HN -0.206 nan 8.280 nan 0.000 0.550 27 D N 5.372 125.054 120.400 -1.197 0.000 2.885 27 D HA 0.202 4.842 4.640 -0.000 0.000 0.234 27 D C -0.315 175.364 176.300 -1.036 0.000 1.129 27 D CA 0.183 53.644 54.000 -0.900 0.000 0.991 27 D CB -0.896 39.541 40.800 -0.605 0.000 1.137 27 D HN 0.678 nan 8.370 nan 0.000 0.459 28 A N 1.298 123.526 122.820 -0.986 0.000 2.462 28 A HA 0.192 4.512 4.320 -0.000 0.000 0.243 28 A C 0.619 177.978 177.584 -0.375 0.000 1.076 28 A CA -0.292 51.371 52.037 -0.623 0.000 0.773 28 A CB 0.439 19.174 19.000 -0.443 0.000 1.010 28 A HN 0.356 nan 8.150 nan 0.000 0.493 29 D N 0.754 121.010 120.400 -0.241 0.000 2.387 29 D HA 0.421 5.061 4.640 -0.000 0.000 0.251 29 D C 0.122 176.356 176.300 -0.110 0.000 1.141 29 D CA -0.271 53.624 54.000 -0.174 0.000 0.987 29 D CB 0.704 41.440 40.800 -0.107 0.000 1.116 29 D HN 0.437 nan 8.370 nan 0.000 0.491 30 L N 0.982 122.150 121.223 -0.091 0.000 2.452 30 L HA 0.101 4.441 4.340 -0.000 0.000 0.267 30 L C 1.075 177.965 176.870 0.034 0.000 1.188 30 L CA -0.237 54.585 54.840 -0.030 0.000 0.821 30 L CB 0.836 42.882 42.059 -0.021 0.000 1.102 30 L HN 0.400 nan 8.230 nan 0.000 0.470 31 S N 1.502 117.237 115.700 0.058 0.000 2.669 31 S HA 0.342 4.812 4.470 -0.000 0.000 0.270 31 S C -1.946 172.703 174.600 0.083 0.000 1.225 31 S CA -1.245 56.996 58.200 0.069 0.000 0.991 31 S CB 1.355 64.597 63.200 0.069 0.000 0.987 31 S HN 0.380 nan 8.310 nan 0.000 0.552 32 P HA -0.111 nan 4.420 nan 0.000 0.216 32 P C 1.624 178.970 177.300 0.077 0.000 1.153 32 P CA 2.153 65.285 63.100 0.053 0.000 0.858 32 P CB -0.267 31.445 31.700 0.019 0.000 0.789 33 A N -0.285 122.573 122.820 0.062 0.000 1.883 33 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 33 A C 2.519 180.148 177.584 0.075 0.000 1.186 33 A CA 2.182 54.254 52.037 0.059 0.000 0.624 33 A CB -1.923 17.104 19.000 0.044 0.000 0.822 33 A HN 0.285 nan 8.150 nan 0.000 0.444 34 G N -1.609 107.240 108.800 0.081 0.000 2.422 34 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 34 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 34 G C 1.628 176.577 174.900 0.081 0.000 1.146 34 G CA 1.276 46.421 45.100 0.076 0.000 0.769 34 G HN 0.683 nan 8.290 nan 0.000 0.547 35 H N 0.775 119.853 119.070 0.014 0.000 2.326 35 H HA -0.041 4.515 4.556 0.000 0.000 0.301 35 H C 2.483 177.820 175.328 0.016 0.000 1.081 35 H CA 1.847 57.903 56.048 0.012 0.000 1.334 35 H CB -0.081 29.689 29.762 0.014 0.000 1.385 35 H HN 0.338 nan 8.280 nan 0.000 0.504 36 E N 0.939 121.283 120.200 0.239 0.000 2.118 36 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 36 E C 2.315 178.969 176.600 0.090 0.000 0.992 36 E CA 1.310 57.802 56.400 0.154 0.000 0.804 36 E CB -0.104 29.647 29.700 0.085 0.000 0.741 36 E HN 0.582 nan 8.360 nan 0.000 0.458 37 E N -0.579 119.658 120.200 0.060 0.000 2.038 37 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 37 E C 1.996 178.600 176.600 0.006 0.000 1.000 37 E CA 1.045 57.459 56.400 0.023 0.000 0.803 37 E CB -0.224 29.483 29.700 0.013 0.000 0.750 37 E HN 0.351 nan 8.360 nan 0.000 0.448 38 A N 1.450 124.263 122.820 -0.012 0.000 1.908 38 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 38 A C 2.034 179.608 177.584 -0.016 0.000 1.181 38 A CA 1.852 53.861 52.037 -0.047 0.000 0.627 38 A CB -0.445 18.478 19.000 -0.128 0.000 0.818 38 A HN 0.086 nan 8.150 nan 0.000 0.445 39 K N -0.721 119.694 120.400 0.025 0.000 2.032 39 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 39 K C 2.604 179.231 176.600 0.046 0.000 1.048 39 K CA 1.937 58.262 56.287 0.064 0.000 0.927 39 K CB -0.288 32.292 32.500 0.134 0.000 0.712 39 K HN 0.439 nan 8.250 nan 0.000 0.441 40 R N 0.341 120.864 120.500 0.038 0.000 2.066 40 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 40 R C 2.464 178.774 176.300 0.017 0.000 1.131 40 R CA 1.849 57.965 56.100 0.027 0.000 0.955 40 R CB -2.023 28.289 30.300 0.020 0.000 0.851 40 R HN 0.534 nan 8.270 nan 0.000 0.432 41 G N 0.138 108.940 108.800 0.004 0.000 2.448 41 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.219 41 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.219 41 G C 1.878 176.782 174.900 0.007 0.000 1.127 41 G CA 1.060 46.157 45.100 -0.005 0.000 0.766 41 G HN 0.759 nan 8.290 nan 0.000 0.552 42 G N 0.014 108.823 108.800 0.015 0.000 2.402 42 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 42 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 42 G C 1.731 176.659 174.900 0.047 0.000 1.162 42 G CA 1.139 46.258 45.100 0.032 0.000 0.777 42 G HN 0.445 nan 8.290 nan 0.000 0.539 43 Q N 0.488 120.314 119.800 0.043 0.000 2.030 43 Q HA -0.007 4.333 4.340 -0.000 0.000 0.204 43 Q C 2.886 178.917 176.000 0.051 0.000 0.986 43 Q CA 2.008 57.839 55.803 0.048 0.000 0.843 43 Q CB -0.593 28.170 28.738 0.041 0.000 0.904 43 Q HN 0.405 nan 8.270 nan 0.000 0.420 44 A N 0.177 123.021 122.820 0.040 0.000 1.884 44 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 44 A C 2.093 179.709 177.584 0.053 0.000 1.197 44 A CA 1.902 53.962 52.037 0.039 0.000 0.637 44 A CB -1.094 17.917 19.000 0.019 0.000 0.827 44 A HN 0.442 nan 8.150 nan 0.000 0.450 45 L N -1.313 119.936 121.223 0.043 0.000 2.083 45 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 45 L C 2.885 179.847 176.870 0.154 0.000 1.083 45 L CA 1.519 56.403 54.840 0.073 0.000 0.752 45 L CB -0.487 41.638 42.059 0.110 0.000 0.899 45 L HN 0.415 nan 8.230 nan 0.000 0.433 46 R N 0.419 120.988 120.500 0.114 0.000 2.073 46 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 46 R C 1.698 178.055 176.300 0.096 0.000 1.134 46 R CA 1.933 58.096 56.100 0.103 0.000 0.952 46 R CB -0.431 29.917 30.300 0.081 0.000 0.850 46 R HN 0.372 nan 8.270 nan 0.000 0.433 47 D N 0.166 120.618 120.400 0.088 0.000 2.144 47 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 47 D C 1.478 177.837 176.300 0.098 0.000 0.978 47 D CA 1.412 55.459 54.000 0.078 0.000 0.833 47 D CB -0.170 40.669 40.800 0.065 0.000 0.961 47 D HN 0.308 nan 8.370 nan 0.000 0.470 48 A N 0.108 123.019 122.820 0.151 0.000 2.235 48 A HA 0.333 4.653 4.320 -0.000 0.000 0.208 48 A C 1.680 179.370 177.584 0.177 0.000 1.172 48 A CA 0.981 53.147 52.037 0.215 0.000 0.786 48 A CB -0.490 18.745 19.000 0.392 0.000 0.804 48 A HN 0.237 nan 8.150 nan 0.000 0.479 49 G N -1.525 107.358 108.800 0.138 0.000 2.305 49 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.287 49 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.287 49 G C -0.118 174.777 174.900 -0.008 0.000 1.036 49 G CA 0.340 45.473 45.100 0.056 0.000 0.887 49 G HN 0.418 nan 8.290 nan 0.000 0.505 50 Y N 0.401 120.643 120.300 -0.095 0.000 2.397 50 Y HA 0.456 5.006 4.550 0.000 0.000 0.335 50 Y C 1.141 176.828 175.900 -0.355 0.000 1.213 50 Y CA 0.022 57.965 58.100 -0.262 0.000 1.391 50 Y CB 0.782 39.051 38.460 -0.317 0.000 1.293 50 Y HN 0.361 nan 8.280 nan 0.000 0.557 51 E N 3.067 123.015 120.200 -0.421 0.000 2.272 51 E HA 0.430 4.780 4.350 -0.000 0.000 0.269 51 E C -1.548 174.750 176.600 -0.505 0.000 0.877 51 E CA -0.625 55.590 56.400 -0.309 0.000 0.755 51 E CB 1.888 31.516 29.700 -0.120 0.000 1.192 51 E HN 0.373 nan 8.360 nan 0.000 0.422 52 F N 0.512 120.467 119.950 0.008 0.000 2.618 52 F HA 0.347 4.874 4.527 -0.000 0.000 0.332 52 F C 1.042 176.793 175.800 -0.081 0.000 1.061 52 F CA -0.610 57.378 58.000 -0.021 0.000 0.974 52 F CB 1.536 40.512 39.000 -0.040 0.000 1.310 52 F HN 0.368 nan 8.300 nan 0.000 0.491 53 D N 0.314 120.804 120.400 0.150 0.000 2.473 53 D HA 0.261 4.901 4.640 -0.000 0.000 0.230 53 D C -0.329 175.956 176.300 -0.024 0.000 1.097 53 D CA 0.751 54.781 54.000 0.050 0.000 0.861 53 D CB 2.006 42.848 40.800 0.070 0.000 1.114 53 D HN 0.293 nan 8.370 nan 0.000 0.500 54 I N 0.479 121.026 120.570 -0.039 0.000 2.842 54 I HA 0.282 4.452 4.170 -0.000 0.000 0.297 54 I C -1.775 174.185 176.117 -0.262 0.000 1.380 54 I CA -0.500 60.690 61.300 -0.185 0.000 1.018 54 I CB 2.148 40.024 38.000 -0.206 0.000 1.311 54 I HN -0.147 nan 8.210 nan 0.000 0.439 55 C N 5.478 124.530 119.300 -0.413 0.000 2.561 55 C HA 0.705 5.165 4.460 -0.000 0.000 0.319 55 C C -0.898 173.782 174.990 -0.516 0.000 1.198 55 C CA -0.568 58.237 59.018 -0.355 0.000 1.665 55 C CB 1.235 28.825 27.740 -0.251 0.000 2.258 55 C HN 0.525 nan 8.230 nan 0.000 0.493 56 F N 0.847 120.774 119.950 -0.038 0.000 2.540 56 F HA 0.700 5.227 4.527 -0.000 0.000 0.317 56 F C 0.462 176.205 175.800 -0.094 0.000 1.104 56 F CA -0.237 57.756 58.000 -0.013 0.000 0.913 56 F CB 2.200 41.259 39.000 0.099 0.000 1.170 56 F HN 0.580 nan 8.300 nan 0.000 0.450 57 T N 0.329 114.900 114.554 0.028 0.000 2.754 57 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 57 T C -0.343 174.278 174.700 -0.131 0.000 1.205 57 T CA -0.416 61.637 62.100 -0.078 0.000 1.009 57 T CB 1.236 70.029 68.868 -0.124 0.000 1.368 57 T HN 0.726 nan 8.240 nan 0.000 0.509 58 S N 0.071 115.699 115.700 -0.121 0.000 2.598 58 S HA 0.384 4.854 4.470 -0.000 0.000 0.267 58 S C 1.073 175.599 174.600 -0.124 0.000 1.189 58 S CA 0.271 58.413 58.200 -0.096 0.000 1.010 58 S CB 0.141 63.409 63.200 0.113 0.000 1.084 58 S HN 1.212 nan 8.310 nan 0.000 0.541 59 V N -2.063 117.772 119.914 -0.131 0.000 3.043 59 V HA 0.424 4.544 4.120 -0.000 0.000 0.357 59 V C -0.234 175.730 176.094 -0.217 0.000 1.372 59 V CA -0.469 61.727 62.300 -0.173 0.000 1.214 59 V CB -1.400 30.317 31.823 -0.177 0.000 1.224 59 V HN 0.665 nan 8.190 nan 0.000 0.507 60 Q N 0.579 120.273 119.800 -0.177 0.000 2.322 60 Q HA 0.462 4.802 4.340 -0.000 0.000 0.265 60 Q C 0.362 176.214 176.000 -0.246 0.000 0.985 60 Q CA -0.603 55.075 55.803 -0.208 0.000 0.849 60 Q CB 2.689 31.336 28.738 -0.152 0.000 1.274 60 Q HN 0.287 nan 8.270 nan 0.000 0.449 61 K N 1.956 122.169 120.400 -0.311 0.000 2.030 61 K HA -0.339 3.981 4.320 -0.000 0.000 0.222 61 K C 1.863 178.252 176.600 -0.351 0.000 1.056 61 K CA 2.498 58.576 56.287 -0.349 0.000 0.957 61 K CB -0.213 32.097 32.500 -0.316 0.000 0.727 61 K HN 0.627 nan 8.250 nan 0.000 0.452 62 R N 0.542 120.839 120.500 -0.339 0.000 2.133 62 R HA -0.185 4.155 4.340 -0.000 0.000 0.247 62 R C 2.195 178.281 176.300 -0.356 0.000 1.151 62 R CA 1.729 57.596 56.100 -0.388 0.000 0.971 62 R CB -0.559 29.370 30.300 -0.619 0.000 0.866 62 R HN 0.229 nan 8.270 nan 0.000 0.447 63 A N 1.678 124.297 122.820 -0.335 0.000 1.861 63 A HA 0.078 4.398 4.320 -0.000 0.000 0.212 63 A C 2.312 179.709 177.584 -0.311 0.000 1.199 63 A CA 0.880 52.733 52.037 -0.308 0.000 0.613 63 A CB -0.315 18.432 19.000 -0.423 0.000 0.846 63 A HN 0.252 nan 8.150 nan 0.000 0.446 64 I N -0.484 119.858 120.570 -0.381 0.000 2.151 64 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 64 I C 2.726 178.414 176.117 -0.714 0.000 1.080 64 I CA 2.015 62.982 61.300 -0.555 0.000 1.339 64 I CB -0.350 37.244 38.000 -0.676 0.000 1.039 64 I HN 0.395 nan 8.210 nan 0.000 0.409 65 R N 0.572 120.705 120.500 -0.611 0.000 2.120 65 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 65 R C 2.213 178.351 176.300 -0.270 0.000 1.123 65 R CA 1.923 57.753 56.100 -0.451 0.000 0.975 65 R CB -0.258 29.852 30.300 -0.317 0.000 0.866 65 R HN 0.255 nan 8.270 nan 0.000 0.446 66 T N 1.674 116.077 114.554 -0.251 0.000 2.708 66 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 66 T C 1.684 176.309 174.700 -0.125 0.000 1.037 66 T CA 1.208 63.203 62.100 -0.175 0.000 1.146 66 T CB -0.194 68.599 68.868 -0.124 0.000 0.865 66 T HN 0.209 nan 8.240 nan 0.000 0.435 67 L N -0.524 120.615 121.223 -0.139 0.000 1.989 67 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 67 L C 2.421 179.342 176.870 0.084 0.000 1.071 67 L CA 1.911 56.710 54.840 -0.068 0.000 0.749 67 L CB -0.456 41.550 42.059 -0.087 0.000 0.890 67 L HN 0.392 nan 8.230 nan 0.000 0.431 68 W N 0.521 121.745 121.300 -0.126 0.000 2.317 68 W HA -0.200 4.460 4.660 -0.000 0.000 0.318 68 W C 2.743 179.206 176.519 -0.093 0.000 1.227 68 W CA 1.778 59.062 57.345 -0.101 0.000 1.269 68 W CB -1.627 27.781 29.460 -0.086 0.000 1.155 68 W HN 0.176 nan 8.180 nan 0.000 0.484 69 T N 0.552 115.178 114.554 0.120 0.000 2.720 69 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 69 T C 2.008 176.723 174.700 0.025 0.000 1.037 69 T CA 2.005 64.118 62.100 0.022 0.000 1.144 69 T CB -0.736 68.043 68.868 -0.148 0.000 0.864 69 T HN -0.107 nan 8.240 nan 0.000 0.444 70 V N 1.474 121.391 119.914 0.004 0.000 2.261 70 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 70 V C 2.527 178.635 176.094 0.023 0.000 1.047 70 V CA 1.515 63.819 62.300 0.006 0.000 1.015 70 V CB -0.703 31.102 31.823 -0.031 0.000 0.642 70 V HN 0.441 nan 8.190 nan 0.000 0.446 71 L N 0.127 121.355 121.223 0.007 0.000 2.043 71 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 71 L C 2.475 179.344 176.870 -0.002 0.000 1.075 71 L CA 2.057 56.888 54.840 -0.016 0.000 0.752 71 L CB -0.760 41.268 42.059 -0.052 0.000 0.891 71 L HN 0.429 nan 8.230 nan 0.000 0.432 72 D N 0.111 120.519 120.400 0.014 0.000 2.097 72 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 72 D C 2.150 178.475 176.300 0.041 0.000 0.989 72 D CA 1.525 55.537 54.000 0.021 0.000 0.827 72 D CB 0.138 40.958 40.800 0.034 0.000 0.966 72 D HN 0.244 nan 8.370 nan 0.000 0.456 73 A N 0.880 123.729 122.820 0.049 0.000 1.908 73 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 73 A C 2.308 179.932 177.584 0.066 0.000 1.181 73 A CA 1.630 53.701 52.037 0.057 0.000 0.627 73 A CB -0.882 18.152 19.000 0.057 0.000 0.818 73 A HN 0.547 nan 8.150 nan 0.000 0.445 74 I N -4.377 116.238 120.570 0.074 0.000 3.855 74 I HA 0.223 4.393 4.170 -0.000 0.000 0.327 74 I C 0.042 176.212 176.117 0.088 0.000 1.359 74 I CA 0.362 61.718 61.300 0.093 0.000 1.142 74 I CB -0.270 37.812 38.000 0.137 0.000 1.041 74 I HN 0.139 nan 8.210 nan 0.000 0.403 75 D N 2.899 123.345 120.400 0.076 0.000 2.735 75 D HA -0.259 4.381 4.640 -0.000 0.000 0.235 75 D C 0.129 176.503 176.300 0.123 0.000 1.175 75 D CA 1.063 55.123 54.000 0.100 0.000 0.683 75 D CB -0.797 40.073 40.800 0.118 0.000 1.008 75 D HN 0.792 nan 8.370 nan 0.000 0.416 76 Q N -0.253 119.539 119.800 -0.014 0.000 2.141 76 Q HA 0.267 4.607 4.340 -0.000 0.000 0.295 76 Q C 1.490 177.229 176.000 -0.435 0.000 0.870 76 Q CA -0.246 55.363 55.803 -0.323 0.000 1.096 76 Q CB 0.413 28.973 28.738 -0.298 0.000 1.288 76 Q HN 0.393 nan 8.270 nan 0.000 0.418 77 M N 0.075 119.577 119.600 -0.163 0.000 2.460 77 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 77 M C 1.345 177.583 176.300 -0.103 0.000 1.071 77 M CA 1.263 56.485 55.300 -0.131 0.000 1.096 77 M CB -0.146 32.413 32.600 -0.068 0.000 1.408 77 M HN 0.516 nan 8.290 nan 0.000 0.463 78 W N 0.401 121.682 121.300 -0.032 0.000 3.047 78 W HA 0.228 4.888 4.660 -0.000 0.000 0.250 78 W C 0.042 176.548 176.519 -0.022 0.000 1.314 78 W CA -0.243 57.083 57.345 -0.031 0.000 1.540 78 W CB -0.897 28.550 29.460 -0.022 0.000 1.127 78 W HN 0.036 nan 8.180 nan 0.000 0.679 79 L N 4.101 124.953 121.223 -0.617 0.000 2.483 79 L HA 0.095 4.435 4.340 -0.000 0.000 0.276 79 L C -1.343 175.413 176.870 -0.191 0.000 1.213 79 L CA -1.422 53.097 54.840 -0.535 0.000 0.843 79 L CB -0.037 41.670 42.059 -0.586 0.000 1.107 79 L HN -0.376 nan 8.230 nan 0.000 0.487 80 P HA 0.144 nan 4.420 nan 0.000 0.275 80 P C -0.957 176.244 177.300 -0.164 0.000 1.227 80 P CA -0.169 62.878 63.100 -0.089 0.000 0.781 80 P CB 1.575 33.240 31.700 -0.058 0.000 0.906 81 V N 2.293 122.130 119.914 -0.129 0.000 2.735 81 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 81 V C -1.059 174.955 176.094 -0.132 0.000 1.061 81 V CA -0.836 61.366 62.300 -0.163 0.000 0.913 81 V CB 2.278 34.062 31.823 -0.065 0.000 1.005 81 V HN 0.236 nan 8.190 nan 0.000 0.428 82 V N 6.117 125.919 119.914 -0.187 0.000 2.487 82 V HA 0.627 4.747 4.120 -0.000 0.000 0.298 82 V C 0.124 176.244 176.094 0.043 0.000 1.028 82 V CA -0.623 61.665 62.300 -0.020 0.000 0.860 82 V CB 1.733 33.608 31.823 0.087 0.000 0.991 82 V HN 1.028 nan 8.190 nan 0.000 0.427 83 R N 2.112 122.627 120.500 0.025 0.000 2.540 83 R HA 0.799 5.139 4.340 -0.000 0.000 0.287 83 R C -0.402 175.852 176.300 -0.076 0.000 0.980 83 R CA -0.462 55.612 56.100 -0.044 0.000 0.966 83 R CB 1.963 32.234 30.300 -0.049 0.000 1.106 83 R HN 0.694 nan 8.270 nan 0.000 0.480 84 T N 1.478 115.903 114.554 -0.214 0.000 3.097 84 T HA 0.154 4.504 4.350 -0.000 0.000 0.332 84 T C 0.324 174.859 174.700 -0.274 0.000 1.269 84 T CA -0.848 61.075 62.100 -0.296 0.000 1.076 84 T CB 0.654 69.034 68.868 -0.814 0.000 1.209 84 T HN 0.804 nan 8.240 nan 0.000 0.474 85 W N 4.956 126.170 121.300 -0.144 0.000 2.465 85 W HA 0.004 4.664 4.660 -0.000 0.000 0.268 85 W C 1.039 177.468 176.519 -0.150 0.000 1.242 85 W CA 0.178 57.424 57.345 -0.164 0.000 1.248 85 W CB -0.624 28.825 29.460 -0.018 0.000 1.118 85 W HN 0.679 nan 8.180 nan 0.000 0.587 86 R N 0.921 120.736 120.500 -1.143 0.000 2.293 86 R HA -0.001 4.339 4.340 -0.000 0.000 0.219 86 R C 1.915 177.937 176.300 -0.464 0.000 1.091 86 R CA 0.900 56.389 56.100 -1.018 0.000 1.004 86 R CB -0.255 29.485 30.300 -0.933 0.000 0.865 86 R HN 0.286 nan 8.270 nan 0.000 0.469 87 L N 0.314 121.305 121.223 -0.385 0.000 2.667 87 L HA 0.123 4.463 4.340 -0.000 0.000 0.232 87 L C -0.034 176.835 176.870 -0.001 0.000 1.138 87 L CA -0.460 54.269 54.840 -0.184 0.000 0.921 87 L CB -0.021 41.905 42.059 -0.222 0.000 1.180 87 L HN 0.053 nan 8.230 nan 0.000 0.487 88 N N 1.091 119.731 118.700 -0.100 0.000 2.307 88 N HA -0.049 4.691 4.740 -0.000 0.000 0.230 88 N C 0.278 175.692 175.510 -0.161 0.000 1.297 88 N CA 0.163 53.074 53.050 -0.231 0.000 0.884 88 N CB 0.379 38.528 38.487 -0.564 0.000 1.115 88 N HN 0.035 nan 8.380 nan 0.000 0.436 89 E N 0.658 120.519 120.200 -0.565 0.000 2.408 89 E HA -0.012 4.338 4.350 -0.000 0.000 0.259 89 E C -0.133 176.571 176.600 0.173 0.000 1.110 89 E CA -0.374 55.904 56.400 -0.204 0.000 0.929 89 E CB 0.550 30.080 29.700 -0.284 0.000 0.971 89 E HN 0.329 nan 8.360 nan 0.000 0.438 90 R N 3.043 123.653 120.500 0.184 0.000 2.570 90 R HA -0.041 4.299 4.340 -0.000 0.000 0.277 90 R C -0.714 175.702 176.300 0.192 0.000 1.039 90 R CA -0.069 56.130 56.100 0.165 0.000 1.065 90 R CB -0.013 30.287 30.300 0.000 0.000 0.964 90 R HN 0.799 nan 8.270 nan 0.000 0.428 91 H N 3.436 122.458 119.070 -0.080 0.000 2.899 91 H HA -0.041 4.515 4.556 -0.000 0.000 0.303 91 H C -0.357 174.817 175.328 -0.258 0.000 1.042 91 H CA 0.101 55.937 56.048 -0.354 0.000 1.479 91 H CB 0.372 29.551 29.762 -0.973 0.000 1.493 91 H HN 0.591 nan 8.280 nan 0.000 0.534 92 Y N 4.530 124.847 120.300 0.028 0.000 2.495 92 Y HA 0.115 4.665 4.550 0.000 0.000 0.293 92 Y C 1.612 177.469 175.900 -0.071 0.000 1.186 92 Y CA 0.652 58.729 58.100 -0.038 0.000 1.266 92 Y CB -0.134 38.296 38.460 -0.050 0.000 1.101 92 Y HN 1.096 nan 8.280 nan 0.000 0.517 93 G N 0.536 109.484 108.800 0.246 0.000 2.602 93 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.317 93 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.317 93 G C 1.561 176.425 174.900 -0.060 0.000 1.327 93 G CA 0.179 45.277 45.100 -0.003 0.000 0.971 93 G HN 0.562 nan 8.290 nan 0.000 0.540 94 G N -0.550 108.193 108.800 -0.095 0.000 2.479 94 G HA2 0.017 3.977 3.960 -0.000 0.000 0.220 94 G HA3 0.017 3.977 3.960 -0.000 0.000 0.220 94 G C 1.837 176.829 174.900 0.153 0.000 1.115 94 G CA 1.335 46.482 45.100 0.078 0.000 0.757 94 G HN 0.721 nan 8.290 nan 0.000 0.560 95 L N 0.841 122.022 121.223 -0.069 0.000 2.362 95 L HA 0.003 4.343 4.340 -0.000 0.000 0.219 95 L C 1.202 178.153 176.870 0.135 0.000 1.134 95 L CA 0.104 54.873 54.840 -0.120 0.000 0.807 95 L CB -0.862 40.836 42.059 -0.601 0.000 0.927 95 L HN 0.012 nan 8.230 nan 0.000 0.447 96 T N 0.637 115.304 114.554 0.188 0.000 2.866 96 T HA 0.190 4.540 4.350 -0.000 0.000 0.293 96 T C 1.251 176.116 174.700 0.275 0.000 1.005 96 T CA 0.958 63.195 62.100 0.227 0.000 1.162 96 T CB 0.730 69.641 68.868 0.071 0.000 0.968 96 T HN 0.615 nan 8.240 nan 0.000 0.530 97 G N 2.669 111.500 108.800 0.052 0.000 2.284 97 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.247 97 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.247 97 G C 0.215 174.968 174.900 -0.244 0.000 1.012 97 G CA -0.131 44.731 45.100 -0.396 0.000 0.618 97 G HN 0.684 nan 8.290 nan 0.000 0.521 98 L N 1.183 122.434 121.223 0.047 0.000 2.452 98 L HA 0.270 4.609 4.340 -0.000 0.000 0.267 98 L C 0.963 177.790 176.870 -0.071 0.000 1.188 98 L CA -0.616 54.265 54.840 0.067 0.000 0.821 98 L CB 0.448 42.657 42.059 0.250 0.000 1.102 98 L HN 0.317 nan 8.230 nan 0.000 0.470 99 N N 1.744 120.378 118.700 -0.111 0.000 2.470 99 N HA 0.020 4.760 4.740 -0.000 0.000 0.268 99 N C 0.561 175.949 175.510 -0.204 0.000 1.136 99 N CA -0.060 52.865 53.050 -0.208 0.000 0.961 99 N CB 1.185 39.586 38.487 -0.144 0.000 1.067 99 N HN 0.556 nan 8.380 nan 0.000 0.468 100 K N 2.873 123.002 120.400 -0.451 0.000 2.063 100 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 100 K C 1.798 178.348 176.600 -0.083 0.000 1.048 100 K CA 1.766 57.793 56.287 -0.434 0.000 0.928 100 K CB -0.131 32.020 32.500 -0.583 0.000 0.713 100 K HN 0.653 nan 8.250 nan 0.000 0.442 101 A N 1.944 124.709 122.820 -0.092 0.000 1.877 101 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 101 A C 1.959 179.547 177.584 0.007 0.000 1.186 101 A CA 1.633 53.651 52.037 -0.030 0.000 0.620 101 A CB -0.423 18.549 19.000 -0.047 0.000 0.822 101 A HN 0.335 nan 8.150 nan 0.000 0.443 102 E N -0.786 119.414 120.200 0.000 0.000 2.072 102 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 102 E C 2.035 178.680 176.600 0.075 0.000 0.985 102 E CA 1.514 57.925 56.400 0.018 0.000 0.801 102 E CB -0.460 29.241 29.700 0.003 0.000 0.750 102 E HN 0.584 nan 8.360 nan 0.000 0.452 103 T N 1.217 115.875 114.554 0.173 0.000 2.746 103 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 103 T C 2.049 176.958 174.700 0.348 0.000 1.039 103 T CA 1.273 63.597 62.100 0.373 0.000 1.142 103 T CB -0.213 69.009 68.868 0.591 0.000 0.866 103 T HN 0.268 nan 8.240 nan 0.000 0.444 104 A N 1.346 124.303 122.820 0.229 0.000 1.930 104 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 104 A C 2.633 180.262 177.584 0.075 0.000 1.175 104 A CA 1.696 53.828 52.037 0.158 0.000 0.627 104 A CB -1.004 18.059 19.000 0.105 0.000 0.815 104 A HN 0.504 nan 8.150 nan 0.000 0.443 105 A N -0.546 122.296 122.820 0.037 0.000 1.930 105 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 105 A C 2.353 179.900 177.584 -0.061 0.000 1.175 105 A CA 2.557 54.589 52.037 -0.009 0.000 0.627 105 A CB -0.724 18.268 19.000 -0.013 0.000 0.815 105 A HN 0.654 nan 8.150 nan 0.000 0.443 106 K N -1.017 119.303 120.400 -0.134 0.000 2.076 106 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 106 K C 1.699 178.053 176.600 -0.409 0.000 1.051 106 K CA 1.453 57.539 56.287 -0.334 0.000 0.949 106 K CB -0.831 31.349 32.500 -0.535 0.000 0.726 106 K HN 0.801 nan 8.250 nan 0.000 0.443 107 H N -1.006 118.128 119.070 0.106 0.000 2.652 107 H HA 0.337 4.893 4.556 0.000 0.000 0.274 107 H C 0.961 176.272 175.328 -0.029 0.000 1.021 107 H CA 0.201 56.287 56.048 0.063 0.000 1.187 107 H CB 0.247 30.096 29.762 0.144 0.000 1.505 107 H HN 0.638 nan 8.280 nan 0.000 0.530 108 G N 1.608 110.444 108.800 0.059 0.000 2.733 108 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.686 108 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.686 108 G C 0.441 175.345 174.900 0.007 0.000 1.373 108 G CA 0.071 45.181 45.100 0.016 0.000 0.838 108 G HN 0.241 nan 8.290 nan 0.000 0.588 109 E N 0.556 120.757 120.200 0.002 0.000 2.077 109 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 109 E C 2.958 179.538 176.600 -0.033 0.000 0.989 109 E CA 2.799 59.202 56.400 0.005 0.000 0.800 109 E CB -0.452 29.253 29.700 0.008 0.000 0.746 109 E HN 1.162 nan 8.360 nan 0.000 0.452 110 A N 0.358 123.143 122.820 -0.058 0.000 1.851 110 A HA -0.300 4.020 4.320 -0.000 0.000 0.216 110 A C 2.221 179.694 177.584 -0.186 0.000 1.195 110 A CA 2.097 54.080 52.037 -0.091 0.000 0.622 110 A CB -0.848 18.105 19.000 -0.080 0.000 0.831 110 A HN 0.273 nan 8.150 nan 0.000 0.444 111 Q N -0.137 119.495 119.800 -0.280 0.000 2.061 111 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 111 Q C 1.917 177.456 176.000 -0.767 0.000 0.984 111 Q CA 2.260 57.691 55.803 -0.619 0.000 0.846 111 Q CB -0.787 27.530 28.738 -0.702 0.000 0.902 111 Q HN 0.340 nan 8.270 nan 0.000 0.421 112 V N 0.879 120.571 119.914 -0.369 0.000 2.392 112 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 112 V C 2.352 178.463 176.094 0.028 0.000 1.059 112 V CA 2.183 64.465 62.300 -0.029 0.000 1.051 112 V CB -0.661 31.265 31.823 0.171 0.000 0.658 112 V HN 0.429 nan 8.190 nan 0.000 0.455 113 K N -0.165 120.213 120.400 -0.038 0.000 2.026 113 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 113 K C 2.096 178.692 176.600 -0.006 0.000 1.048 113 K CA 1.590 57.883 56.287 0.010 0.000 0.929 113 K CB -0.122 32.371 32.500 -0.012 0.000 0.713 113 K HN 0.282 nan 8.250 nan 0.000 0.439 114 I N 0.686 121.180 120.570 -0.127 0.000 2.076 114 I HA -0.305 3.865 4.170 -0.000 0.000 0.237 114 I C 2.210 178.347 176.117 0.034 0.000 1.059 114 I CA 1.430 62.668 61.300 -0.103 0.000 1.317 114 I CB -1.737 36.115 38.000 -0.246 0.000 1.037 114 I HN 0.394 nan 8.210 nan 0.000 0.398 115 W N 0.962 122.265 121.300 0.006 0.000 2.341 115 W HA -0.242 4.418 4.660 -0.000 0.000 0.283 115 W C 3.024 179.558 176.519 0.026 0.000 1.215 115 W CA 2.270 59.602 57.345 -0.023 0.000 1.211 115 W CB -1.552 27.887 29.460 -0.034 0.000 1.131 115 W HN 0.264 nan 8.180 nan 0.000 0.552 116 R N 0.205 120.893 120.500 0.314 0.000 2.041 116 R HA 0.126 4.466 4.340 -0.000 0.000 0.221 116 R C 2.338 178.748 176.300 0.183 0.000 1.196 116 R CA 2.435 58.733 56.100 0.329 0.000 0.969 116 R CB -1.272 29.240 30.300 0.355 0.000 0.858 116 R HN 0.183 nan 8.270 nan 0.000 0.444 117 R N 1.149 121.731 120.500 0.138 0.000 2.128 117 R HA 0.205 4.545 4.340 -0.000 0.000 0.211 117 R C 1.954 178.308 176.300 0.089 0.000 1.067 117 R CA 0.944 57.107 56.100 0.105 0.000 1.010 117 R CB -1.179 29.179 30.300 0.096 0.000 0.922 117 R HN 0.954 nan 8.270 nan 0.000 0.457 118 S N -0.875 114.870 115.700 0.074 0.000 2.558 118 S HA -0.100 4.370 4.470 -0.000 0.000 0.297 118 S C 0.942 175.603 174.600 0.102 0.000 1.283 118 S CA 0.527 58.776 58.200 0.082 0.000 1.044 118 S CB 0.051 63.285 63.200 0.056 0.000 0.789 118 S HN 0.507 nan 8.310 nan 0.000 0.500 119 Y N 2.420 122.724 120.300 0.008 0.000 2.243 119 Y HA 0.036 4.586 4.550 -0.000 0.000 0.293 119 Y C 1.542 177.439 175.900 -0.005 0.000 1.124 119 Y CA 1.939 60.041 58.100 0.002 0.000 1.159 119 Y CB -0.021 38.441 38.460 0.002 0.000 1.008 119 Y HN 0.895 nan 8.280 nan 0.000 0.527 120 D N -1.455 118.973 120.400 0.046 0.000 2.535 120 D HA 0.164 4.804 4.640 -0.000 0.000 0.229 120 D C -0.851 175.434 176.300 -0.024 0.000 1.238 120 D CA 0.111 54.087 54.000 -0.040 0.000 0.824 120 D CB -0.376 40.467 40.800 0.072 0.000 1.045 120 D HN 0.003 nan 8.370 nan 0.000 0.500 121 V N 3.016 122.928 119.914 -0.003 0.000 2.318 121 V HA 0.364 4.484 4.120 -0.000 0.000 0.271 121 V C -2.046 174.054 176.094 0.010 0.000 1.030 121 V CA -1.462 60.852 62.300 0.022 0.000 0.844 121 V CB 1.145 33.004 31.823 0.060 0.000 1.015 121 V HN 0.116 nan 8.190 nan 0.000 0.460 122 P HA 0.318 nan 4.420 nan 0.000 0.274 122 P C -2.592 174.655 177.300 -0.089 0.000 1.231 122 P CA -1.455 61.584 63.100 -0.101 0.000 0.790 122 P CB 0.748 32.365 31.700 -0.139 0.000 0.951 123 P HA 0.293 nan 4.420 nan 0.000 0.275 123 P C -2.570 174.460 177.300 -0.451 0.000 1.266 123 P CA -1.908 60.917 63.100 -0.459 0.000 0.793 123 P CB -1.215 30.204 31.700 -0.467 0.000 1.074 124 P HA 0.154 nan 4.420 nan 0.000 0.266 124 P C -2.279 174.853 177.300 -0.281 0.000 1.195 124 P CA -0.454 62.407 63.100 -0.398 0.000 0.768 124 P CB -1.197 30.218 31.700 -0.476 0.000 0.838 125 P HA 0.117 nan 4.420 nan 0.000 0.269 125 P C -0.327 176.899 177.300 -0.124 0.000 1.215 125 P CA 0.053 63.044 63.100 -0.181 0.000 0.780 125 P CB 0.311 31.925 31.700 -0.143 0.000 0.898 126 M N 2.874 122.404 119.600 -0.116 0.000 2.135 126 M HA 0.107 4.587 4.480 -0.000 0.000 0.345 126 M C 0.036 176.377 176.300 0.067 0.000 1.340 126 M CA -0.168 55.115 55.300 -0.027 0.000 1.162 126 M CB 0.106 32.682 32.600 -0.040 0.000 1.570 126 M HN 0.227 nan 8.290 nan 0.000 0.454 127 E N 5.429 125.668 120.200 0.064 0.000 2.373 127 E HA 0.146 4.496 4.350 -0.000 0.000 0.263 127 E C -2.033 174.457 176.600 -0.183 0.000 1.073 127 E CA -1.732 54.644 56.400 -0.040 0.000 0.894 127 E CB 0.267 29.944 29.700 -0.039 0.000 1.008 127 E HN 0.500 nan 8.360 nan 0.000 0.420 128 P HA -0.163 nan 4.420 nan 0.000 0.222 128 P C 0.544 177.555 177.300 -0.483 0.000 1.142 128 P CA 1.293 63.670 63.100 -1.205 0.000 0.788 128 P CB 0.185 31.391 31.700 -0.823 0.000 0.767 129 D N -3.363 116.918 120.400 -0.197 0.000 2.340 129 D HA -0.071 4.569 4.640 -0.000 0.000 0.217 129 D C 0.446 176.759 176.300 0.021 0.000 1.081 129 D CA -0.123 53.834 54.000 -0.070 0.000 0.842 129 D CB -0.863 39.895 40.800 -0.068 0.000 0.934 129 D HN 0.216 nan 8.370 nan 0.000 0.511 130 H N 1.859 120.938 119.070 0.014 0.000 2.764 130 H HA 0.086 4.642 4.556 0.000 0.000 0.341 130 H C -1.544 173.847 175.328 0.105 0.000 1.072 130 H CA -1.006 55.100 56.048 0.098 0.000 1.444 130 H CB 1.758 31.629 29.762 0.182 0.000 1.458 130 H HN -0.203 nan 8.280 nan 0.000 0.572 131 P HA -0.151 nan 4.420 nan 0.000 0.218 131 P C 0.149 177.306 177.300 -0.238 0.000 1.146 131 P CA 1.462 64.443 63.100 -0.198 0.000 0.820 131 P CB -0.001 31.482 31.700 -0.362 0.000 0.778 132 F N -5.129 115.166 119.950 0.576 0.000 2.698 132 F HA 0.242 4.769 4.527 -0.000 0.000 0.304 132 F C 1.743 177.712 175.800 0.282 0.000 1.108 132 F CA -0.693 57.534 58.000 0.379 0.000 1.263 132 F CB -0.506 38.705 39.000 0.352 0.000 1.013 132 F HN -0.186 nan 8.300 nan 0.000 0.532 133 Y N 1.153 121.635 120.300 0.302 0.000 2.030 133 Y HA -0.336 4.214 4.550 -0.000 0.000 0.274 133 Y C 2.447 178.439 175.900 0.154 0.000 1.153 133 Y CA 2.278 60.483 58.100 0.174 0.000 1.115 133 Y CB -0.561 37.978 38.460 0.132 0.000 0.969 133 Y HN -0.008 nan 8.280 nan 0.000 0.488 134 S N 0.616 116.410 115.700 0.155 0.000 2.356 134 S HA -0.242 4.227 4.470 -0.000 0.000 0.223 134 S C 1.979 176.617 174.600 0.064 0.000 1.032 134 S CA 1.191 59.419 58.200 0.047 0.000 1.005 134 S CB -0.754 62.522 63.200 0.126 0.000 0.867 134 S HN 0.639 nan 8.310 nan 0.000 0.449 135 N N 1.198 119.995 118.700 0.160 0.000 2.091 135 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 135 N C 1.371 177.008 175.510 0.212 0.000 1.021 135 N CA 1.453 54.638 53.050 0.225 0.000 0.862 135 N CB -0.092 38.645 38.487 0.417 0.000 1.018 135 N HN 0.290 nan 8.380 nan 0.000 0.429 136 I N 0.551 121.242 120.570 0.202 0.000 2.956 136 I HA -0.102 4.068 4.170 -0.000 0.000 0.233 136 I C 2.535 178.740 176.117 0.147 0.000 1.054 136 I CA 0.978 62.402 61.300 0.207 0.000 1.456 136 I CB -1.731 36.367 38.000 0.164 0.000 1.297 136 I HN 0.160 nan 8.210 nan 0.000 0.448 137 S N 0.914 116.573 115.700 -0.068 0.000 2.462 137 S HA -0.139 4.331 4.470 -0.000 0.000 0.243 137 S C 1.437 175.967 174.600 -0.117 0.000 1.003 137 S CA 1.106 59.193 58.200 -0.189 0.000 0.970 137 S CB -0.292 62.584 63.200 -0.541 0.000 0.762 137 S HN 0.295 nan 8.310 nan 0.000 0.510 138 K N 1.264 121.619 120.400 -0.075 0.000 2.373 138 K HA 0.270 4.590 4.320 -0.000 0.000 0.202 138 K C -0.202 176.417 176.600 0.032 0.000 1.025 138 K CA -0.169 56.105 56.287 -0.022 0.000 1.115 138 K CB -0.100 32.382 32.500 -0.031 0.000 0.858 138 K HN 0.449 nan 8.250 nan 0.000 0.525 139 D N 1.886 122.338 120.400 0.087 0.000 2.417 139 D HA -0.018 4.622 4.640 -0.000 0.000 0.250 139 D C 1.229 177.503 176.300 -0.042 0.000 1.166 139 D CA 0.164 54.179 54.000 0.025 0.000 0.881 139 D CB 0.857 41.672 40.800 0.025 0.000 1.164 139 D HN -0.022 nan 8.370 nan 0.000 0.467 140 R N 3.991 124.450 120.500 -0.068 0.000 2.165 140 R HA -0.259 4.081 4.340 -0.000 0.000 0.254 140 R C 2.098 178.312 176.300 -0.142 0.000 1.153 140 R CA 1.659 57.712 56.100 -0.078 0.000 0.971 140 R CB -0.093 30.165 30.300 -0.071 0.000 0.878 140 R HN 0.551 nan 8.270 nan 0.000 0.449 141 R N -0.474 119.860 120.500 -0.276 0.000 2.140 141 R HA -0.213 4.127 4.340 -0.000 0.000 0.250 141 R C 0.814 176.810 176.300 -0.506 0.000 1.150 141 R CA 2.175 57.986 56.100 -0.481 0.000 0.966 141 R CB -0.237 29.574 30.300 -0.815 0.000 0.869 141 R HN 0.342 nan 8.270 nan 0.000 0.445 142 Y N -0.844 119.405 120.300 -0.086 0.000 2.571 142 Y HA 0.379 4.929 4.550 -0.000 0.000 0.275 142 Y C 1.583 177.411 175.900 -0.120 0.000 1.179 142 Y CA -0.102 57.915 58.100 -0.139 0.000 1.242 142 Y CB 0.059 38.446 38.460 -0.120 0.000 1.126 142 Y HN 0.136 nan 8.280 nan 0.000 0.524 143 A N 0.125 122.947 122.820 0.003 0.000 1.948 143 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 143 A C 1.654 179.237 177.584 -0.002 0.000 1.177 143 A CA 2.184 54.221 52.037 0.000 0.000 0.636 143 A CB -0.366 18.627 19.000 -0.012 0.000 0.815 143 A HN 0.315 nan 8.150 nan 0.000 0.449 144 D N -0.394 120.006 120.400 0.001 0.000 2.336 144 D HA 0.154 4.794 4.640 -0.000 0.000 0.229 144 D C 0.323 176.622 176.300 -0.002 0.000 1.061 144 D CA 0.158 54.166 54.000 0.014 0.000 0.875 144 D CB -0.069 40.758 40.800 0.045 0.000 0.904 144 D HN 0.393 nan 8.370 nan 0.000 0.525 145 L N 0.981 122.167 121.223 -0.062 0.000 2.395 145 L HA 0.192 4.532 4.340 -0.000 0.000 0.269 145 L C 1.131 177.954 176.870 -0.079 0.000 1.133 145 L CA -0.355 54.403 54.840 -0.137 0.000 0.812 145 L CB 1.149 43.008 42.059 -0.333 0.000 1.125 145 L HN -0.069 nan 8.230 nan 0.000 0.452 146 T N -1.814 112.704 114.554 -0.060 0.000 2.922 146 T HA 0.306 4.656 4.350 -0.000 0.000 0.285 146 T C 1.214 175.879 174.700 -0.058 0.000 1.005 146 T CA -0.015 62.064 62.100 -0.035 0.000 1.061 146 T CB 1.672 70.538 68.868 -0.003 0.000 1.007 146 T HN 0.742 nan 8.240 nan 0.000 0.502 147 E N 1.641 121.814 120.200 -0.044 0.000 2.200 147 E HA -0.299 4.051 4.350 -0.000 0.000 0.211 147 E C 1.558 178.118 176.600 -0.066 0.000 1.048 147 E CA 2.452 58.822 56.400 -0.051 0.000 0.851 147 E CB -1.353 28.329 29.700 -0.030 0.000 0.747 147 E HN 0.907 nan 8.360 nan 0.000 0.462 148 D N -0.226 120.145 120.400 -0.048 0.000 2.149 148 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 148 D C 2.260 178.524 176.300 -0.061 0.000 0.972 148 D CA 1.313 55.285 54.000 -0.046 0.000 0.835 148 D CB -0.273 40.517 40.800 -0.016 0.000 0.966 148 D HN 0.669 nan 8.370 nan 0.000 0.476 149 Q N 0.092 119.856 119.800 -0.060 0.000 2.050 149 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 149 Q C 1.004 176.870 176.000 -0.224 0.000 0.980 149 Q CA 0.299 56.054 55.803 -0.081 0.000 0.840 149 Q CB 0.096 28.776 28.738 -0.095 0.000 0.898 149 Q HN 0.175 nan 8.270 nan 0.000 0.424 150 L N 3.884 124.948 121.223 -0.265 0.000 2.597 150 L HA 0.112 4.452 4.340 -0.000 0.000 0.271 150 L C -2.165 174.490 176.870 -0.359 0.000 1.157 150 L CA -0.863 53.776 54.840 -0.335 0.000 0.928 150 L CB 0.002 41.915 42.059 -0.242 0.000 1.216 150 L HN 0.046 nan 8.230 nan 0.000 0.481 151 P HA 0.229 nan 4.420 nan 0.000 0.279 151 P C -0.145 176.680 177.300 -0.793 0.000 1.252 151 P CA -0.414 62.338 63.100 -0.581 0.000 0.811 151 P CB 1.188 32.518 31.700 -0.617 0.000 1.035 152 S N -0.760 114.519 115.700 -0.701 0.000 2.540 152 S HA 0.289 4.759 4.470 -0.000 0.000 0.222 152 S C 0.569 174.632 174.600 -0.894 0.000 1.008 152 S CA -0.077 57.711 58.200 -0.686 0.000 0.939 152 S CB -1.143 61.866 63.200 -0.318 0.000 0.865 152 S HN 0.808 nan 8.310 nan 0.000 0.499 153 C N -0.631 118.134 119.300 -0.891 0.000 3.099 153 C HA 0.740 5.200 4.460 -0.000 0.000 0.357 153 C C -1.787 172.940 174.990 -0.438 0.000 1.171 153 C CA -0.991 57.665 59.018 -0.604 0.000 1.129 153 C CB 0.523 28.038 27.740 -0.374 0.000 1.420 153 C HN 0.431 nan 8.230 nan 0.000 0.510 154 E N 1.047 121.055 120.200 -0.321 0.000 2.331 154 E HA 0.680 5.030 4.350 -0.000 0.000 0.275 154 E C -0.571 175.888 176.600 -0.236 0.000 0.895 154 E CA -0.316 55.939 56.400 -0.242 0.000 0.753 154 E CB 2.640 32.236 29.700 -0.173 0.000 1.216 154 E HN 1.001 nan 8.360 nan 0.000 0.434 155 S N 1.236 116.812 115.700 -0.208 0.000 2.730 155 S HA 0.272 4.742 4.470 -0.000 0.000 0.284 155 S C 0.849 175.300 174.600 -0.249 0.000 1.153 155 S CA -0.714 57.355 58.200 -0.219 0.000 0.995 155 S CB 1.129 64.206 63.200 -0.205 0.000 1.058 155 S HN 0.513 nan 8.310 nan 0.000 0.552 156 L N 1.335 122.379 121.223 -0.299 0.000 2.012 156 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 156 L C 2.566 179.169 176.870 -0.445 0.000 1.073 156 L CA 2.189 56.839 54.840 -0.316 0.000 0.748 156 L CB -1.069 40.815 42.059 -0.292 0.000 0.891 156 L HN 0.983 nan 8.230 nan 0.000 0.431 157 K N -0.842 119.097 120.400 -0.769 0.000 2.063 157 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 157 K C 1.762 178.218 176.600 -0.239 0.000 1.048 157 K CA 1.914 57.846 56.287 -0.592 0.000 0.928 157 K CB -0.331 31.861 32.500 -0.514 0.000 0.713 157 K HN 0.422 nan 8.250 nan 0.000 0.442 158 D N 0.200 120.476 120.400 -0.206 0.000 2.104 158 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 158 D C 1.847 178.106 176.300 -0.068 0.000 0.994 158 D CA 1.721 55.652 54.000 -0.116 0.000 0.830 158 D CB -0.339 40.383 40.800 -0.129 0.000 0.959 158 D HN 0.327 nan 8.370 nan 0.000 0.452 159 T N 1.411 115.916 114.554 -0.082 0.000 2.701 159 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 159 T C 2.281 176.960 174.700 -0.035 0.000 1.040 159 T CA 0.496 62.583 62.100 -0.022 0.000 1.147 159 T CB -0.220 68.637 68.868 -0.018 0.000 0.865 159 T HN 0.139 nan 8.240 nan 0.000 0.426 160 I N 1.425 121.956 120.570 -0.065 0.000 2.208 160 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 160 I C 2.943 179.033 176.117 -0.045 0.000 1.097 160 I CA 1.190 62.458 61.300 -0.052 0.000 1.363 160 I CB -0.553 37.436 38.000 -0.018 0.000 1.051 160 I HN 0.213 nan 8.210 nan 0.000 0.413 161 A N 1.792 124.592 122.820 -0.033 0.000 1.908 161 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 161 A C 2.111 179.692 177.584 -0.006 0.000 1.181 161 A CA 2.240 54.270 52.037 -0.012 0.000 0.627 161 A CB -0.534 18.463 19.000 -0.004 0.000 0.818 161 A HN 0.544 nan 8.150 nan 0.000 0.445 162 R N -0.492 120.006 120.500 -0.003 0.000 2.334 162 R HA 0.551 4.891 4.340 -0.000 0.000 0.220 162 R C 1.205 177.430 176.300 -0.125 0.000 0.917 162 R CA 1.085 57.173 56.100 -0.020 0.000 1.073 162 R CB -0.757 29.588 30.300 0.075 0.000 1.056 162 R HN 0.273 nan 8.270 nan 0.000 0.506 163 A N 0.935 123.703 122.820 -0.087 0.000 1.944 163 A HA 0.318 4.638 4.320 -0.000 0.000 0.207 163 A C 2.660 180.239 177.584 -0.008 0.000 1.265 163 A CA 0.795 52.781 52.037 -0.086 0.000 0.712 163 A CB -0.953 17.997 19.000 -0.083 0.000 0.915 163 A HN 0.278 nan 8.150 nan 0.000 0.470 164 L N -0.060 121.132 121.223 -0.052 0.000 2.064 164 L HA -0.141 4.199 4.340 -0.000 0.000 0.216 164 L C 0.625 177.534 176.870 0.065 0.000 1.077 164 L CA 3.180 57.990 54.840 -0.050 0.000 0.766 164 L CB -2.992 38.990 42.059 -0.129 0.000 0.890 164 L HN 0.370 nan 8.230 nan 0.000 0.435 165 P HA -0.209 nan 4.420 nan 0.000 0.213 165 P C 1.851 179.163 177.300 0.020 0.000 1.170 165 P CA 1.546 64.663 63.100 0.029 0.000 0.902 165 P CB -0.296 31.423 31.700 0.031 0.000 0.789 166 F N -0.763 119.134 119.950 -0.088 0.000 2.161 166 F HA -0.182 4.345 4.527 0.000 0.000 0.300 166 F C 2.289 178.016 175.800 -0.121 0.000 1.089 166 F CA 1.258 59.187 58.000 -0.119 0.000 1.282 166 F CB -0.666 38.228 39.000 -0.177 0.000 1.010 166 F HN 0.000 nan 8.300 nan 0.000 0.485 167 W N 1.791 123.035 121.300 -0.093 0.000 2.332 167 W HA -0.289 4.371 4.660 -0.000 0.000 0.321 167 W C 1.915 178.271 176.519 -0.272 0.000 1.219 167 W CA 2.001 59.227 57.345 -0.198 0.000 1.277 167 W CB -0.991 28.361 29.460 -0.180 0.000 1.161 167 W HN 0.032 nan 8.180 nan 0.000 0.476 168 N N 0.810 119.445 118.700 -0.108 0.000 2.006 168 N HA -0.236 4.504 4.740 -0.000 0.000 0.196 168 N C 1.562 176.893 175.510 -0.298 0.000 1.057 168 N CA 2.500 55.428 53.050 -0.204 0.000 0.853 168 N CB -1.094 37.375 38.487 -0.031 0.000 1.051 168 N HN 0.307 nan 8.380 nan 0.000 0.423 169 E N 0.262 120.312 120.200 -0.250 0.000 2.118 169 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 169 E C 1.529 177.907 176.600 -0.369 0.000 0.992 169 E CA 1.093 57.337 56.400 -0.259 0.000 0.804 169 E CB 0.148 29.726 29.700 -0.203 0.000 0.741 169 E HN 0.388 nan 8.360 nan 0.000 0.458 170 E N -0.533 119.302 120.200 -0.609 0.000 2.228 170 E HA 0.090 4.440 4.350 -0.000 0.000 0.197 170 E C 2.195 178.433 176.600 -0.604 0.000 0.909 170 E CA 0.281 56.283 56.400 -0.664 0.000 0.911 170 E CB 0.071 29.038 29.700 -1.223 0.000 0.887 170 E HN 0.259 nan 8.360 nan 0.000 0.481 171 I N 1.035 121.079 120.570 -0.877 0.000 2.296 171 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 171 I C 2.448 178.150 176.117 -0.692 0.000 1.087 171 I CA 0.483 61.258 61.300 -0.874 0.000 1.393 171 I CB -0.374 37.021 38.000 -1.008 0.000 1.093 171 I HN -0.139 nan 8.210 nan 0.000 0.421 172 V N 1.874 121.234 119.914 -0.923 0.000 2.250 172 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 172 V C -0.204 175.675 176.094 -0.359 0.000 1.065 172 V CA 2.513 64.398 62.300 -0.692 0.000 1.039 172 V CB -2.061 29.395 31.823 -0.612 0.000 0.647 172 V HN 0.292 nan 8.190 nan 0.000 0.446 173 P HA -0.196 nan 4.420 nan 0.000 0.216 173 P C 1.849 179.067 177.300 -0.137 0.000 1.157 173 P CA 1.473 64.470 63.100 -0.171 0.000 0.880 173 P CB -0.134 31.475 31.700 -0.152 0.000 0.791 174 Q N -0.653 119.070 119.800 -0.128 0.000 2.061 174 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 174 Q C 2.318 178.245 176.000 -0.123 0.000 0.984 174 Q CA 1.464 57.228 55.803 -0.065 0.000 0.846 174 Q CB -1.134 27.636 28.738 0.053 0.000 0.902 174 Q HN 0.370 nan 8.270 nan 0.000 0.421 175 I N 0.697 121.155 120.570 -0.186 0.000 2.208 175 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 175 I C 2.326 178.201 176.117 -0.403 0.000 1.097 175 I CA 1.298 62.429 61.300 -0.282 0.000 1.363 175 I CB -0.293 37.563 38.000 -0.241 0.000 1.051 175 I HN 0.179 nan 8.210 nan 0.000 0.413 176 K N 0.544 120.822 120.400 -0.203 0.000 2.148 176 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 176 K C 1.618 178.175 176.600 -0.071 0.000 1.050 176 K CA 0.961 57.206 56.287 -0.070 0.000 0.942 176 K CB -0.050 32.444 32.500 -0.009 0.000 0.724 176 K HN 0.299 nan 8.250 nan 0.000 0.446 177 E N -0.121 120.022 120.200 -0.095 0.000 2.485 177 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 177 E C 0.637 177.191 176.600 -0.077 0.000 1.098 177 E CA 0.382 56.748 56.400 -0.057 0.000 0.878 177 E CB 0.270 29.944 29.700 -0.043 0.000 0.939 177 E HN 0.531 nan 8.360 nan 0.000 0.503 178 G N 2.048 110.740 108.800 -0.179 0.000 2.162 178 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 178 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 178 G C 0.191 175.005 174.900 -0.143 0.000 0.976 178 G CA 0.043 45.025 45.100 -0.197 0.000 0.655 178 G HN 0.044 nan 8.290 nan 0.000 0.533 179 K N 0.626 120.956 120.400 -0.116 0.000 2.379 179 K HA 0.331 4.651 4.320 -0.000 0.000 0.284 179 K C 0.705 177.295 176.600 -0.016 0.000 1.044 179 K CA -0.308 55.957 56.287 -0.037 0.000 0.974 179 K CB 0.627 33.124 32.500 -0.006 0.000 0.962 179 K HN 0.311 nan 8.250 nan 0.000 0.474 180 R N 1.464 121.993 120.500 0.048 0.000 2.291 180 R HA 0.157 4.497 4.340 -0.000 0.000 0.333 180 R C -0.077 176.410 176.300 0.311 0.000 1.082 180 R CA -0.217 55.965 56.100 0.137 0.000 0.948 180 R CB 0.230 30.574 30.300 0.074 0.000 1.009 180 R HN 0.216 nan 8.270 nan 0.000 0.460 181 V N 4.449 124.535 119.914 0.287 0.000 2.686 181 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 181 V C -0.394 175.848 176.094 0.247 0.000 1.057 181 V CA -0.738 61.728 62.300 0.276 0.000 1.012 181 V CB 1.455 33.424 31.823 0.244 0.000 1.006 181 V HN 0.459 nan 8.190 nan 0.000 0.477 182 L N 6.094 127.290 121.223 -0.045 0.000 2.376 182 L HA 0.647 4.987 4.340 -0.000 0.000 0.275 182 L C -0.819 175.990 176.870 -0.102 0.000 0.987 182 L CA 0.037 54.645 54.840 -0.386 0.000 0.828 182 L CB 1.385 42.706 42.059 -1.230 0.000 1.249 182 L HN 0.541 nan 8.230 nan 0.000 0.409 183 I N 5.249 125.814 120.570 -0.009 0.000 2.382 183 I HA 0.623 4.793 4.170 -0.000 0.000 0.286 183 I C -0.096 176.006 176.117 -0.025 0.000 1.002 183 I CA -0.657 60.679 61.300 0.060 0.000 1.135 183 I CB 1.862 39.942 38.000 0.134 0.000 1.288 183 I HN 0.802 nan 8.210 nan 0.000 0.448 184 A N 5.617 128.398 122.820 -0.065 0.000 2.273 184 A HA 0.886 5.206 4.320 -0.000 0.000 0.320 184 A C -0.062 177.430 177.584 -0.153 0.000 1.358 184 A CA -0.117 51.850 52.037 -0.115 0.000 0.910 184 A CB 0.631 19.547 19.000 -0.140 0.000 1.159 184 A HN 0.854 nan 8.150 nan 0.000 0.526 185 A N 2.478 125.190 122.820 -0.179 0.000 4.015 185 A HA 0.875 5.195 4.320 -0.000 0.000 0.233 185 A C -0.415 176.907 177.584 -0.437 0.000 0.909 185 A CA -0.538 51.325 52.037 -0.290 0.000 0.683 185 A CB 0.644 19.589 19.000 -0.091 0.000 1.540 185 A HN 0.804 nan 8.150 nan 0.000 0.809 186 H N -1.265 117.822 119.070 0.029 0.000 2.676 186 H HA 0.432 4.988 4.556 -0.000 0.000 0.352 186 H C 1.463 176.772 175.328 -0.031 0.000 1.193 186 H CA -0.113 55.944 56.048 0.015 0.000 1.243 186 H CB 1.259 31.098 29.762 0.129 0.000 1.751 186 H HN 0.808 nan 8.280 nan 0.000 0.567 187 G N 0.816 109.659 108.800 0.071 0.000 2.553 187 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 187 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 187 G C 1.234 176.185 174.900 0.086 0.000 1.195 187 G CA 0.805 45.936 45.100 0.053 0.000 0.779 187 G HN 0.544 nan 8.290 nan 0.000 0.577 188 N N 0.875 119.646 118.700 0.118 0.000 2.216 188 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 188 N C 2.702 178.249 175.510 0.063 0.000 1.017 188 N CA 1.602 54.703 53.050 0.085 0.000 0.861 188 N CB -0.400 38.133 38.487 0.077 0.000 0.986 188 N HN 0.480 nan 8.380 nan 0.000 0.428 189 S N 1.347 117.099 115.700 0.088 0.000 2.368 189 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 189 S C 2.189 176.798 174.600 0.015 0.000 1.029 189 S CA 0.550 58.779 58.200 0.048 0.000 0.988 189 S CB -0.764 62.481 63.200 0.076 0.000 0.838 189 S HN 0.186 nan 8.310 nan 0.000 0.462 190 L N 0.911 122.154 121.223 0.033 0.000 2.083 190 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 190 L C 3.149 180.026 176.870 0.010 0.000 1.083 190 L CA 1.256 56.106 54.840 0.017 0.000 0.752 190 L CB -0.441 41.635 42.059 0.029 0.000 0.899 190 L HN 0.298 nan 8.230 nan 0.000 0.433 191 R N -0.204 120.314 120.500 0.030 0.000 2.091 191 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 191 R C 2.352 178.655 176.300 0.005 0.000 1.136 191 R CA 1.327 57.450 56.100 0.038 0.000 0.959 191 R CB -0.695 29.640 30.300 0.060 0.000 0.856 191 R HN 0.462 nan 8.270 nan 0.000 0.437 192 G N 1.233 110.020 108.800 -0.021 0.000 2.491 192 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 192 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 192 G C 1.271 176.073 174.900 -0.163 0.000 1.180 192 G CA 0.903 45.964 45.100 -0.066 0.000 0.774 192 G HN 0.107 nan 8.290 nan 0.000 0.562 193 I N 0.516 120.950 120.570 -0.228 0.000 2.127 193 I HA -0.152 4.018 4.170 -0.000 0.000 0.241 193 I C 2.971 178.895 176.117 -0.322 0.000 1.075 193 I CA 0.677 61.716 61.300 -0.435 0.000 1.334 193 I CB -0.712 37.071 38.000 -0.362 0.000 1.040 193 I HN 0.050 nan 8.210 nan 0.000 0.405 194 V N 0.648 120.471 119.914 -0.151 0.000 2.282 194 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 194 V C 2.546 178.604 176.094 -0.060 0.000 1.057 194 V CA 2.290 64.551 62.300 -0.065 0.000 1.032 194 V CB -0.828 31.046 31.823 0.085 0.000 0.645 194 V HN 0.461 nan 8.190 nan 0.000 0.447 195 K N -0.615 119.766 120.400 -0.031 0.000 2.063 195 K HA -0.299 4.021 4.320 -0.000 0.000 0.208 195 K C 2.228 178.799 176.600 -0.048 0.000 1.048 195 K CA 2.253 58.532 56.287 -0.013 0.000 0.928 195 K CB -0.292 32.228 32.500 0.033 0.000 0.713 195 K HN 0.667 nan 8.250 nan 0.000 0.442 196 H N 0.456 119.406 119.070 -0.200 0.000 2.299 196 H HA -0.045 4.511 4.556 -0.000 0.000 0.302 196 H C 1.918 177.123 175.328 -0.206 0.000 1.078 196 H CA 2.048 57.954 56.048 -0.236 0.000 1.323 196 H CB -0.197 29.310 29.762 -0.426 0.000 1.381 196 H HN 0.126 nan 8.280 nan 0.000 0.498 197 L N 0.091 121.138 121.223 -0.293 0.000 2.012 197 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 197 L C 2.055 178.819 176.870 -0.176 0.000 1.073 197 L CA 1.912 56.584 54.840 -0.280 0.000 0.748 197 L CB -0.343 41.465 42.059 -0.419 0.000 0.891 197 L HN 0.451 nan 8.230 nan 0.000 0.431 198 E N -0.394 119.744 120.200 -0.103 0.000 2.489 198 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 198 E C 1.084 177.650 176.600 -0.057 0.000 1.057 198 E CA 0.414 56.797 56.400 -0.028 0.000 0.866 198 E CB 0.197 29.924 29.700 0.045 0.000 0.916 198 E HN 0.542 nan 8.360 nan 0.000 0.500 199 G N 2.343 111.080 108.800 -0.106 0.000 2.341 199 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.292 199 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.292 199 G C 0.197 175.061 174.900 -0.060 0.000 1.021 199 G CA 0.179 45.222 45.100 -0.095 0.000 0.905 199 G HN 0.164 nan 8.290 nan 0.000 0.508 200 L N 0.494 121.689 121.223 -0.047 0.000 2.452 200 L HA 0.423 4.763 4.340 -0.000 0.000 0.267 200 L C 1.570 178.398 176.870 -0.069 0.000 1.188 200 L CA -0.007 54.809 54.840 -0.039 0.000 0.821 200 L CB 0.752 42.802 42.059 -0.015 0.000 1.102 200 L HN 0.490 nan 8.230 nan 0.000 0.470 201 S N 0.273 115.926 115.700 -0.077 0.000 2.624 201 S HA 0.111 4.581 4.470 -0.000 0.000 0.263 201 S C 0.776 175.262 174.600 -0.190 0.000 1.287 201 S CA -0.667 57.459 58.200 -0.123 0.000 0.990 201 S CB 0.998 64.142 63.200 -0.094 0.000 0.950 201 S HN 0.668 nan 8.310 nan 0.000 0.561 202 E N 1.040 121.042 120.200 -0.330 0.000 2.077 202 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 202 E C 2.534 179.011 176.600 -0.205 0.000 0.989 202 E CA 1.471 57.543 56.400 -0.547 0.000 0.800 202 E CB -0.645 28.574 29.700 -0.802 0.000 0.746 202 E HN 0.929 nan 8.360 nan 0.000 0.452 203 E N 1.371 121.496 120.200 -0.126 0.000 2.106 203 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 203 E C 2.029 178.617 176.600 -0.021 0.000 0.984 203 E CA 1.197 57.569 56.400 -0.046 0.000 0.806 203 E CB -0.707 28.970 29.700 -0.038 0.000 0.750 203 E HN 0.328 nan 8.360 nan 0.000 0.458 204 A N 0.443 123.242 122.820 -0.034 0.000 1.877 204 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 204 A C 2.465 180.057 177.584 0.013 0.000 1.186 204 A CA 1.551 53.582 52.037 -0.010 0.000 0.620 204 A CB -0.406 18.583 19.000 -0.019 0.000 0.822 204 A HN 0.582 nan 8.150 nan 0.000 0.443 205 I N -1.134 119.443 120.570 0.011 0.000 2.439 205 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 205 I C 2.359 178.526 176.117 0.083 0.000 1.139 205 I CA 1.037 62.370 61.300 0.054 0.000 1.438 205 I CB -0.089 37.958 38.000 0.077 0.000 1.085 205 I HN 0.339 nan 8.210 nan 0.000 0.427 206 M N 0.737 120.386 119.600 0.081 0.000 2.346 206 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 206 M C 2.088 178.432 176.300 0.074 0.000 1.064 206 M CA 2.172 57.532 55.300 0.099 0.000 1.083 206 M CB -0.431 32.222 32.600 0.088 0.000 1.399 206 M HN 0.435 nan 8.290 nan 0.000 0.435 207 E N 0.232 120.466 120.200 0.057 0.000 2.452 207 E HA 0.131 4.481 4.350 -0.000 0.000 0.197 207 E C 0.526 177.159 176.600 0.056 0.000 1.022 207 E CA -0.043 56.388 56.400 0.051 0.000 0.890 207 E CB -0.048 29.674 29.700 0.037 0.000 0.918 207 E HN 0.364 nan 8.360 nan 0.000 0.496 208 L N 1.479 122.739 121.223 0.063 0.000 2.367 208 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 208 L C -1.028 175.886 176.870 0.072 0.000 1.129 208 L CA -0.288 54.594 54.840 0.069 0.000 0.839 208 L CB 1.130 43.234 42.059 0.076 0.000 1.133 208 L HN 0.058 nan 8.230 nan 0.000 0.453 209 N N 4.467 123.207 118.700 0.067 0.000 2.576 209 N HA 0.427 5.167 4.740 -0.000 0.000 0.269 209 N C -1.250 174.287 175.510 0.045 0.000 1.058 209 N CA -0.398 52.684 53.050 0.055 0.000 0.860 209 N CB 1.098 39.612 38.487 0.044 0.000 1.249 209 N HN 0.552 nan 8.380 nan 0.000 0.525 210 L N 2.668 123.921 121.223 0.049 0.000 2.485 210 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 210 L C -1.729 175.116 176.870 -0.042 0.000 1.207 210 L CA -1.385 53.479 54.840 0.041 0.000 0.855 210 L CB 0.020 42.117 42.059 0.062 0.000 1.114 210 L HN 0.253 nan 8.230 nan 0.000 0.485 211 P HA 0.098 nan 4.420 nan 0.000 0.272 211 P C -0.602 176.603 177.300 -0.160 0.000 1.223 211 P CA -0.406 62.570 63.100 -0.207 0.000 0.784 211 P CB 0.582 32.016 31.700 -0.444 0.000 0.923 212 T N -2.148 112.325 114.554 -0.135 0.000 2.907 212 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 212 T C 1.129 175.768 174.700 -0.102 0.000 1.004 212 T CA 0.000 62.030 62.100 -0.118 0.000 1.063 212 T CB 0.971 69.784 68.868 -0.091 0.000 0.992 212 T HN 0.772 nan 8.240 nan 0.000 0.483 213 G N 1.935 110.683 108.800 -0.087 0.000 2.196 213 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.268 213 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.268 213 G C 0.105 174.964 174.900 -0.068 0.000 0.975 213 G CA 0.389 45.451 45.100 -0.063 0.000 0.648 213 G HN 0.921 nan 8.290 nan 0.000 0.538 214 I N 1.735 122.245 120.570 -0.100 0.000 2.336 214 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 214 I C -2.166 173.934 176.117 -0.029 0.000 0.991 214 I CA -2.488 58.752 61.300 -0.101 0.000 1.227 214 I CB 1.805 39.663 38.000 -0.237 0.000 1.366 214 I HN -0.187 nan 8.210 nan 0.000 0.466 215 P HA 0.145 nan 4.420 nan 0.000 0.266 215 P C -0.649 176.744 177.300 0.155 0.000 1.215 215 P CA 0.310 63.431 63.100 0.035 0.000 0.763 215 P CB 0.247 31.924 31.700 -0.037 0.000 0.806 216 I N 4.060 124.739 120.570 0.182 0.000 2.312 216 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 216 I C -0.069 176.107 176.117 0.097 0.000 1.008 216 I CA -0.818 60.623 61.300 0.235 0.000 1.226 216 I CB 1.268 39.440 38.000 0.286 0.000 1.371 216 I HN -0.013 nan 8.210 nan 0.000 0.468 217 V N 7.219 127.115 119.914 -0.029 0.000 2.427 217 V HA 0.339 4.459 4.120 -0.000 0.000 0.286 217 V C -0.693 175.352 176.094 -0.081 0.000 1.034 217 V CA -0.608 61.708 62.300 0.027 0.000 0.893 217 V CB 1.181 33.039 31.823 0.058 0.000 0.982 217 V HN 0.425 nan 8.190 nan 0.000 0.452 218 Y N 2.030 122.392 120.300 0.103 0.000 2.429 218 Y HA 0.494 5.044 4.550 -0.000 0.000 0.342 218 Y C 0.391 176.368 175.900 0.128 0.000 1.004 218 Y CA -0.615 57.540 58.100 0.092 0.000 1.075 218 Y CB 2.126 40.656 38.460 0.117 0.000 1.214 218 Y HN 0.588 nan 8.280 nan 0.000 0.455 219 E N 4.534 124.897 120.200 0.272 0.000 2.145 219 E HA 0.422 4.772 4.350 -0.000 0.000 0.262 219 E C -1.352 175.372 176.600 0.207 0.000 0.883 219 E CA -0.404 56.122 56.400 0.210 0.000 0.748 219 E CB 1.221 30.994 29.700 0.121 0.000 1.140 219 E HN 0.466 nan 8.360 nan 0.000 0.417 220 L N 2.616 123.981 121.223 0.236 0.000 2.331 220 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 220 L C 0.302 177.164 176.870 -0.014 0.000 1.022 220 L CA -1.093 53.852 54.840 0.174 0.000 0.812 220 L CB 0.936 43.164 42.059 0.282 0.000 1.257 220 L HN 0.529 nan 8.230 nan 0.000 0.435 221 D N 0.746 121.103 120.400 -0.072 0.000 2.478 221 D HA 0.244 4.884 4.640 -0.000 0.000 0.274 221 D C 1.027 177.138 176.300 -0.316 0.000 1.234 221 D CA -0.217 53.661 54.000 -0.204 0.000 1.069 221 D CB 0.520 41.260 40.800 -0.099 0.000 1.113 221 D HN 0.427 nan 8.370 nan 0.000 0.571 222 K N -0.533 119.694 120.400 -0.288 0.000 2.442 222 K HA -0.109 4.211 4.320 -0.000 0.000 0.199 222 K C 1.162 177.737 176.600 -0.041 0.000 1.044 222 K CA 1.332 57.497 56.287 -0.204 0.000 0.941 222 K CB -1.031 31.398 32.500 -0.118 0.000 0.759 222 K HN 0.483 nan 8.250 nan 0.000 0.472 223 N N 0.210 118.896 118.700 -0.024 0.000 2.238 223 N HA 0.198 4.938 4.740 -0.000 0.000 0.222 223 N C -0.242 175.315 175.510 0.078 0.000 1.133 223 N CA 0.114 53.183 53.050 0.031 0.000 0.854 223 N CB 0.370 38.864 38.487 0.013 0.000 1.041 223 N HN 0.369 nan 8.380 nan 0.000 0.510 224 L N -0.489 120.803 121.223 0.114 0.000 3.843 224 L HA -0.261 4.079 4.340 -0.000 0.000 0.411 224 L C -0.531 176.421 176.870 0.136 0.000 1.205 224 L CA 1.059 56.016 54.840 0.195 0.000 0.945 224 L CB -1.114 41.089 42.059 0.240 0.000 1.929 224 L HN 0.064 nan 8.230 nan 0.000 0.934 225 K N 0.189 120.632 120.400 0.072 0.000 2.159 225 K HA 0.520 4.840 4.320 -0.000 0.000 0.266 225 K C -2.239 174.399 176.600 0.064 0.000 0.975 225 K CA -2.274 54.038 56.287 0.041 0.000 0.865 225 K CB 0.897 33.403 32.500 0.010 0.000 1.087 225 K HN -0.253 nan 8.250 nan 0.000 0.446 226 P HA 0.102 nan 4.420 nan 0.000 0.262 226 P C 0.646 177.996 177.300 0.083 0.000 1.199 226 P CA 0.268 63.457 63.100 0.149 0.000 0.763 226 P CB 0.374 32.202 31.700 0.212 0.000 0.790 227 I N 3.217 123.833 120.570 0.076 0.000 2.716 227 I HA -0.057 4.113 4.170 -0.000 0.000 0.259 227 I C 1.054 177.186 176.117 0.025 0.000 1.172 227 I CA 1.021 62.342 61.300 0.035 0.000 1.478 227 I CB 0.121 38.136 38.000 0.025 0.000 1.104 227 I HN 0.388 nan 8.210 nan 0.000 0.439 228 K N 0.585 121.004 120.400 0.032 0.000 2.575 228 K HA 0.439 4.759 4.320 -0.000 0.000 0.279 228 K C -2.852 173.730 176.600 -0.030 0.000 0.969 228 K CA -1.553 54.732 56.287 -0.004 0.000 0.868 228 K CB 1.069 33.557 32.500 -0.020 0.000 1.457 228 K HN -0.326 nan 8.250 nan 0.000 0.426 229 P HA -0.067 nan 4.420 nan 0.000 0.269 229 P C -0.055 177.069 177.300 -0.294 0.000 1.211 229 P CA -0.062 62.960 63.100 -0.131 0.000 0.781 229 P CB 0.280 31.912 31.700 -0.114 0.000 0.877 230 M N -0.861 118.437 119.600 -0.505 0.000 2.248 230 M HA 0.360 4.840 4.480 -0.000 0.000 0.345 230 M C 0.268 176.105 176.300 -0.772 0.000 1.243 230 M CA 0.213 55.010 55.300 -0.839 0.000 1.090 230 M CB -0.442 31.549 32.600 -1.015 0.000 1.683 230 M HN 0.432 nan 8.290 nan 0.000 0.450 231 Q N 3.500 122.911 119.800 -0.648 0.000 2.207 231 Q HA 0.832 5.172 4.340 -0.000 0.000 0.237 231 Q C -1.523 174.106 176.000 -0.619 0.000 0.998 231 Q CA -0.541 54.951 55.803 -0.519 0.000 0.951 231 Q CB 1.485 30.102 28.738 -0.203 0.000 1.213 231 Q HN 0.810 nan 8.270 nan 0.000 0.499 232 F N -0.635 119.285 119.950 -0.050 0.000 2.591 232 F HA 0.583 5.110 4.527 0.000 0.000 0.309 232 F C -0.420 175.360 175.800 -0.032 0.000 1.098 232 F CA -0.863 57.108 58.000 -0.047 0.000 0.937 232 F CB 2.163 41.139 39.000 -0.040 0.000 1.250 232 F HN 0.449 nan 8.300 nan 0.000 0.447 233 L N 2.557 123.877 121.223 0.162 0.000 2.295 233 L HA 0.918 5.258 4.340 -0.000 0.000 0.285 233 L C 0.279 177.181 176.870 0.054 0.000 1.035 233 L CA -0.374 54.509 54.840 0.072 0.000 0.806 233 L CB 1.348 43.403 42.059 -0.007 0.000 1.214 233 L HN 0.895 nan 8.230 nan 0.000 0.426 234 G N 2.007 110.838 108.800 0.052 0.000 2.368 234 G HA2 0.061 4.021 3.960 -0.000 0.000 0.302 234 G HA3 0.061 4.021 3.960 -0.000 0.000 0.302 234 G C -1.821 173.102 174.900 0.037 0.000 1.329 234 G CA -0.883 44.238 45.100 0.035 0.000 0.935 234 G HN 0.722 nan 8.290 nan 0.000 0.590 235 D N -0.557 119.860 120.400 0.027 0.000 2.382 235 D HA 0.450 5.090 4.640 -0.000 0.000 0.240 235 D C 1.547 177.863 176.300 0.026 0.000 1.146 235 D CA 0.774 54.790 54.000 0.026 0.000 0.897 235 D CB 0.592 41.404 40.800 0.020 0.000 1.197 235 D HN 0.969 nan 8.370 nan 0.000 0.432 236 E N 0.825 121.041 120.200 0.027 0.000 2.169 236 E HA -0.284 4.066 4.350 -0.000 0.000 0.202 236 E C 2.150 178.762 176.600 0.020 0.000 1.016 236 E CA 2.615 59.032 56.400 0.027 0.000 0.817 236 E CB -1.756 27.959 29.700 0.024 0.000 0.736 236 E HN 0.770 nan 8.360 nan 0.000 0.462 237 E N -0.073 120.136 120.200 0.014 0.000 2.118 237 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 237 E C 2.305 178.904 176.600 -0.002 0.000 0.992 237 E CA 1.932 58.336 56.400 0.007 0.000 0.804 237 E CB -1.058 28.645 29.700 0.006 0.000 0.741 237 E HN 0.650 nan 8.360 nan 0.000 0.458 238 T N -0.731 113.820 114.554 -0.004 0.000 2.983 238 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 238 T C 2.104 176.784 174.700 -0.033 0.000 1.037 238 T CA 0.883 62.968 62.100 -0.024 0.000 1.142 238 T CB -0.002 68.851 68.868 -0.025 0.000 0.876 238 T HN 0.257 nan 8.240 nan 0.000 0.455 239 V N 1.979 121.898 119.914 0.008 0.000 2.626 239 V HA -0.053 4.067 4.120 -0.000 0.000 0.252 239 V C 2.777 178.915 176.094 0.073 0.000 1.067 239 V CA 2.264 64.599 62.300 0.058 0.000 1.081 239 V CB -0.618 31.265 31.823 0.100 0.000 0.686 239 V HN 0.505 nan 8.190 nan 0.000 0.468 240 R N -0.106 120.418 120.500 0.041 0.000 2.200 240 R HA 0.134 4.474 4.340 -0.000 0.000 0.208 240 R C 2.224 178.536 176.300 0.020 0.000 1.033 240 R CA 1.523 57.648 56.100 0.041 0.000 1.000 240 R CB -1.223 29.095 30.300 0.029 0.000 0.906 240 R HN 0.670 nan 8.270 nan 0.000 0.462 241 K N 0.196 120.590 120.400 -0.009 0.000 2.155 241 K HA 0.402 4.722 4.320 -0.000 0.000 0.203 241 K C 2.495 179.061 176.600 -0.058 0.000 1.052 241 K CA 1.414 57.683 56.287 -0.030 0.000 0.948 241 K CB -0.647 31.827 32.500 -0.042 0.000 0.728 241 K HN 0.663 nan 8.250 nan 0.000 0.448 242 A N 0.152 122.909 122.820 -0.106 0.000 1.911 242 A HA 0.357 4.677 4.320 -0.000 0.000 0.212 242 A C 2.707 180.299 177.584 0.014 0.000 1.189 242 A CA 2.015 53.916 52.037 -0.228 0.000 0.639 242 A CB -0.487 18.085 19.000 -0.714 0.000 0.839 242 A HN 0.916 nan 8.150 nan 0.000 0.449 243 M N -0.105 119.601 119.600 0.176 0.000 2.800 243 M HA 0.379 4.859 4.480 -0.000 0.000 0.235 243 M C 0.835 177.210 176.300 0.124 0.000 1.057 243 M CA 1.764 57.212 55.300 0.247 0.000 1.066 243 M CB -2.522 30.192 32.600 0.190 0.000 1.558 243 M HN 0.787 nan 8.290 nan 0.000 0.551 244 E N 0.000 120.247 120.200 0.078 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.428 56.400 0.047 0.000 0.976 244 E CB 0.000 29.715 29.700 0.024 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440