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 2vqm_1_A DATA FIRST_RESID 6 DATA SEQUENCE PRFTTGLVYD TLMLKHQCTC GXXXXXXXHA GRIQSIWSRL QETGLRGKCE DATA SEQUENCE CIRGRKATLE ELQTVHSEAH TLLYGTNPLN RQXXXXKKLL GSLASVFVRL DATA SEQUENCE PCGGVGVDSD TIWNEVHSAG AARLAVGCVV ELVFKVATGE LKNGFAVVRP DATA SEQUENCE PGHHAEESTP MGFCYFNSVA VAAKLLQQRL SVSKILIVDW DVHHGNGTQQ DATA SEQUENCE AFYSDPSVLY MSLHRYDDGN FFPGSGAPDE VGTGPGVGFN VNMAFTGGLD DATA SEQUENCE PPMGDAEYLA AFRTVVMPIA SEFAPDVVLV SSGFDAVEGH PTPLGGYNLS DATA SEQUENCE ARCFGYLTKQ LMGLAGGRIV LALEGGHDLT AICDASEACV SALLGNELDP DATA SEQUENCE LPEKVLQQRP NANAVRSMEK VMEIHSKYWR CLQRTTSTAG RSLIEAQTCE DATA SEQUENCE NE 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.339 177.300 0.065 0.000 1.155 6 P CA 0.000 63.133 63.100 0.054 0.000 0.800 6 P CB 0.000 nan 31.700 nan 0.000 0.726 7 R N -0.247 120.308 120.500 0.091 0.000 2.127 7 R HA 0.135 4.485 4.340 0.017 0.000 0.217 7 R C 0.846 177.239 176.300 0.154 0.000 1.074 7 R CA 0.736 56.898 56.100 0.105 0.000 0.991 7 R CB -0.002 30.358 30.300 0.100 0.000 0.895 7 R HN 0.506 nan 8.270 nan 0.000 0.450 8 F N 2.029 121.997 119.950 0.029 0.000 2.652 8 F HA 0.140 4.678 4.527 0.018 0.000 0.352 8 F C 0.076 175.895 175.800 0.032 0.000 1.259 8 F CA 0.425 58.443 58.000 0.031 0.000 1.249 8 F CB 0.012 39.027 39.000 0.026 0.000 1.628 8 F HN -0.213 nan 8.300 nan 0.000 0.654 9 T N 1.228 115.653 114.554 -0.215 0.000 2.598 9 T HA 0.346 4.706 4.350 0.017 0.000 0.289 9 T C -0.496 174.092 174.700 -0.187 0.000 1.056 9 T CA -0.429 61.544 62.100 -0.212 0.000 1.088 9 T CB 1.201 70.027 68.868 -0.069 0.000 1.519 9 T HN 0.044 nan 8.240 nan 0.000 0.488 10 T N 1.580 116.075 114.554 -0.099 0.000 2.814 10 T HA 0.533 4.893 4.350 0.017 0.000 0.297 10 T C 0.397 175.104 174.700 0.012 0.000 0.956 10 T CA -0.197 61.879 62.100 -0.040 0.000 1.123 10 T CB 0.469 69.331 68.868 -0.009 0.000 0.902 10 T HN 0.737 nan 8.240 nan 0.000 0.528 11 G N 2.451 111.279 108.800 0.046 0.000 2.389 11 G HA2 0.654 4.624 3.960 0.017 0.000 0.317 11 G HA3 0.654 4.624 3.960 0.017 0.000 0.317 11 G C -0.945 174.053 174.900 0.163 0.000 1.137 11 G CA -0.689 44.468 45.100 0.095 0.000 0.870 11 G HN 0.661 nan 8.290 nan 0.000 0.496 12 L N 0.833 122.184 121.223 0.214 0.000 2.381 12 L HA 0.662 5.012 4.340 0.017 0.000 0.268 12 L C -0.219 176.845 176.870 0.323 0.000 0.997 12 L CA -1.255 53.787 54.840 0.336 0.000 0.818 12 L CB 2.366 44.683 42.059 0.431 0.000 1.310 12 L HN 0.471 nan 8.230 nan 0.000 0.416 13 V N 0.038 120.127 119.914 0.291 0.000 2.656 13 V HA 0.705 4.835 4.120 0.017 0.000 0.307 13 V C -1.425 174.739 176.094 0.116 0.000 1.051 13 V CA -0.703 61.698 62.300 0.168 0.000 0.893 13 V CB 1.716 33.597 31.823 0.096 0.000 0.999 13 V HN 0.718 nan 8.190 nan 0.000 0.426 14 Y N 1.862 122.001 120.300 -0.269 0.000 2.624 14 Y HA 0.740 5.299 4.550 0.015 0.000 0.334 14 Y C -1.953 173.708 175.900 -0.398 0.000 1.155 14 Y CA -0.563 57.230 58.100 -0.511 0.000 1.046 14 Y CB 2.339 39.950 38.460 -1.414 0.000 1.316 14 Y HN 0.909 nan 8.280 nan 0.000 0.457 15 D N 1.895 121.710 120.400 -0.974 0.000 2.738 15 D HA 0.132 4.783 4.640 0.017 0.000 0.218 15 D C 0.403 176.258 176.300 -0.742 0.000 1.345 15 D CA 0.376 53.998 54.000 -0.629 0.000 0.943 15 D CB 1.973 42.580 40.800 -0.321 0.000 1.514 15 D HN 0.761 nan 8.370 nan 0.000 0.585 16 T N 1.040 115.289 114.554 -0.508 0.000 2.897 16 T HA -0.119 4.241 4.350 0.017 0.000 0.271 16 T C 2.035 176.632 174.700 -0.173 0.000 1.084 16 T CA 0.697 62.619 62.100 -0.297 0.000 1.123 16 T CB -0.145 68.669 68.868 -0.091 0.000 0.865 16 T HN 0.452 nan 8.240 nan 0.000 0.496 17 L N -0.461 120.671 121.223 -0.151 0.000 2.551 17 L HA 0.203 4.553 4.340 0.017 0.000 0.228 17 L C 2.627 179.459 176.870 -0.064 0.000 1.153 17 L CA 0.623 55.425 54.840 -0.062 0.000 0.851 17 L CB -0.567 41.457 42.059 -0.059 0.000 0.959 17 L HN 0.309 nan 8.230 nan 0.000 0.451 18 M N -0.646 118.866 119.600 -0.147 0.000 2.492 18 M HA 0.021 4.511 4.480 0.017 0.000 0.262 18 M C 0.443 176.753 176.300 0.016 0.000 1.090 18 M CA 0.675 55.904 55.300 -0.119 0.000 1.110 18 M CB 0.162 32.656 32.600 -0.177 0.000 1.407 18 M HN 0.133 nan 8.290 nan 0.000 0.470 19 L N 0.560 121.802 121.223 0.032 0.000 2.371 19 L HA 0.120 4.470 4.340 0.017 0.000 0.272 19 L C 1.429 178.410 176.870 0.185 0.000 1.124 19 L CA -0.612 54.281 54.840 0.088 0.000 0.816 19 L CB 0.505 42.574 42.059 0.016 0.000 1.129 19 L HN 0.036 nan 8.230 nan 0.000 0.448 20 K N 0.822 121.303 120.400 0.136 0.000 2.057 20 K HA -0.115 4.215 4.320 0.017 0.000 0.207 20 K C 0.246 176.881 176.600 0.058 0.000 1.049 20 K CA 1.400 57.675 56.287 -0.019 0.000 0.931 20 K CB -0.117 32.393 32.500 0.017 0.000 0.714 20 K HN 0.582 nan 8.250 nan 0.000 0.440 21 H N -0.299 118.759 119.070 -0.019 0.000 3.149 21 H HA 0.204 4.792 4.556 0.053 0.000 0.334 21 H C -1.404 173.920 175.328 -0.006 0.000 1.000 21 H CA -0.557 55.486 56.048 -0.008 0.000 1.415 21 H CB 1.005 30.751 29.762 -0.026 0.000 1.819 21 H HN -0.072 nan 8.280 nan 0.000 0.486 22 Q N 4.279 123.831 119.800 -0.413 0.000 2.261 22 Q HA 0.549 4.899 4.340 0.017 0.000 0.252 22 Q C -1.254 174.401 176.000 -0.575 0.000 0.915 22 Q CA -0.499 55.094 55.803 -0.350 0.000 0.915 22 Q CB 0.926 29.587 28.738 -0.128 0.000 1.204 22 Q HN 0.687 nan 8.270 nan 0.000 0.421 23 C N 3.376 122.495 119.300 -0.302 0.000 2.716 23 C HA 0.431 4.901 4.460 0.017 0.000 0.366 23 C C -0.573 174.433 174.990 0.027 0.000 1.073 23 C CA -0.381 58.565 59.018 -0.119 0.000 1.260 23 C CB 1.092 28.855 27.740 0.039 0.000 1.755 23 C HN 0.957 nan 8.230 nan 0.000 0.475 24 T N 3.659 118.242 114.554 0.049 0.000 2.919 24 T HA 0.314 4.674 4.350 0.017 0.000 0.302 24 T C 0.790 175.536 174.700 0.077 0.000 1.031 24 T CA 0.485 62.620 62.100 0.058 0.000 1.127 24 T CB 0.435 69.331 68.868 0.046 0.000 0.952 24 T HN 1.178 nan 8.240 nan 0.000 0.540 25 C N 1.505 120.844 119.300 0.066 0.000 4.741 25 C HA -0.106 4.364 4.460 0.017 0.000 0.252 25 C C 1.616 176.662 174.990 0.093 0.000 1.314 25 C CA 0.037 59.095 59.018 0.065 0.000 1.567 25 C CB -2.292 25.482 27.740 0.056 0.000 1.662 25 C HN 1.253 nan 8.230 nan 0.000 0.684 35 A N 0.746 123.462 122.820 -0.174 0.000 1.822 35 A HA 0.181 4.511 4.320 0.017 0.000 0.430 35 A C 0.814 178.394 177.584 -0.006 0.000 0.670 35 A CA 1.122 53.117 52.037 -0.069 0.000 0.445 35 A CB -1.455 17.559 19.000 0.023 0.000 2.517 35 A HN 1.399 nan 8.150 nan 0.000 0.345 36 G N 1.846 110.651 108.800 0.008 0.000 2.494 36 G HA2 0.450 4.421 3.960 0.017 0.000 0.270 36 G HA3 0.450 4.421 3.960 0.017 0.000 0.270 36 G C 0.851 175.786 174.900 0.059 0.000 1.423 36 G CA 0.126 45.247 45.100 0.035 0.000 1.055 36 G HN 1.014 nan 8.290 nan 0.000 0.536 37 R N -0.680 119.864 120.500 0.074 0.000 2.075 37 R HA -0.059 4.291 4.340 0.017 0.000 0.230 37 R C 2.611 179.001 176.300 0.151 0.000 1.140 37 R CA 1.904 58.063 56.100 0.098 0.000 0.928 37 R CB -0.661 29.707 30.300 0.112 0.000 0.834 37 R HN 0.640 nan 8.270 nan 0.000 0.429 38 I N -1.273 119.410 120.570 0.189 0.000 2.394 38 I HA -0.173 4.007 4.170 0.017 0.000 0.251 38 I C 2.456 178.786 176.117 0.354 0.000 1.136 38 I CA 1.388 62.862 61.300 0.291 0.000 1.425 38 I CB -0.418 37.766 38.000 0.307 0.000 1.079 38 I HN 0.154 nan 8.210 nan 0.000 0.425 39 Q N 1.429 121.403 119.800 0.290 0.000 2.124 39 Q HA -0.159 4.191 4.340 0.017 0.000 0.202 39 Q C 2.281 178.378 176.000 0.162 0.000 0.977 39 Q CA 2.234 58.187 55.803 0.250 0.000 0.850 39 Q CB 0.056 28.897 28.738 0.171 0.000 0.901 39 Q HN 0.655 nan 8.270 nan 0.000 0.429 40 S N 0.355 116.128 115.700 0.123 0.000 2.368 40 S HA -0.094 4.386 4.470 0.017 0.000 0.224 40 S C 1.836 176.477 174.600 0.069 0.000 1.029 40 S CA 1.045 59.291 58.200 0.076 0.000 0.988 40 S CB -0.177 63.053 63.200 0.051 0.000 0.838 40 S HN 0.366 nan 8.310 nan 0.000 0.462 41 I N 0.445 121.083 120.570 0.113 0.000 2.179 41 I HA -0.214 3.966 4.170 0.017 0.000 0.242 41 I C 2.331 178.494 176.117 0.076 0.000 1.088 41 I CA 1.188 62.547 61.300 0.098 0.000 1.357 41 I CB -0.294 37.819 38.000 0.189 0.000 1.051 41 I HN 0.472 nan 8.210 nan 0.000 0.409 42 W N 1.576 122.785 121.300 -0.151 0.000 2.338 42 W HA -0.240 4.430 4.660 0.016 0.000 0.304 42 W C 2.586 178.974 176.519 -0.219 0.000 1.212 42 W CA 1.697 58.850 57.345 -0.321 0.000 1.264 42 W CB -0.009 28.964 29.460 -0.811 0.000 1.142 42 W HN 0.117 nan 8.180 nan 0.000 0.512 43 S N 0.178 115.852 115.700 -0.043 0.000 2.368 43 S HA -0.227 4.254 4.470 0.017 0.000 0.224 43 S C 1.648 176.161 174.600 -0.144 0.000 1.029 43 S CA 1.682 59.823 58.200 -0.097 0.000 0.988 43 S CB -0.421 62.770 63.200 -0.015 0.000 0.838 43 S HN 0.171 nan 8.310 nan 0.000 0.462 44 R N 1.656 122.087 120.500 -0.114 0.000 2.096 44 R HA 0.056 4.407 4.340 0.017 0.000 0.235 44 R C 1.944 178.131 176.300 -0.188 0.000 1.127 44 R CA 1.346 57.370 56.100 -0.127 0.000 0.968 44 R CB -0.780 29.459 30.300 -0.101 0.000 0.861 44 R HN 0.396 nan 8.270 nan 0.000 0.440 45 L N -0.087 120.982 121.223 -0.257 0.000 2.072 45 L HA -0.134 4.216 4.340 0.017 0.000 0.205 45 L C 2.626 179.265 176.870 -0.385 0.000 1.079 45 L CA 1.498 56.138 54.840 -0.333 0.000 0.752 45 L CB -0.593 41.215 42.059 -0.418 0.000 0.906 45 L HN 0.327 nan 8.230 nan 0.000 0.436 46 Q N 0.196 119.701 119.800 -0.492 0.000 2.002 46 Q HA -0.292 4.058 4.340 0.017 0.000 0.204 46 Q C 2.138 177.995 176.000 -0.238 0.000 0.988 46 Q CA 2.284 57.844 55.803 -0.405 0.000 0.843 46 Q CB -0.254 28.236 28.738 -0.413 0.000 0.908 46 Q HN 0.575 nan 8.270 nan 0.000 0.420 47 E N 0.445 120.532 120.200 -0.189 0.000 2.118 47 E HA -0.199 4.161 4.350 0.017 0.000 0.195 47 E C 1.730 178.260 176.600 -0.117 0.000 0.992 47 E CA 1.815 58.139 56.400 -0.127 0.000 0.804 47 E CB -0.233 29.408 29.700 -0.098 0.000 0.741 47 E HN 0.394 nan 8.360 nan 0.000 0.458 48 T N -3.503 110.969 114.554 -0.135 0.000 3.085 48 T HA 0.255 4.615 4.350 0.017 0.000 0.263 48 T C 1.594 176.223 174.700 -0.118 0.000 1.127 48 T CA 0.574 62.603 62.100 -0.118 0.000 1.103 48 T CB 0.133 68.927 68.868 -0.124 0.000 0.921 48 T HN 0.511 nan 8.240 nan 0.000 0.510 49 G N 1.089 109.806 108.800 -0.139 0.000 2.179 49 G HA2 -0.272 3.698 3.960 0.017 0.000 0.260 49 G HA3 -0.272 3.698 3.960 0.017 0.000 0.260 49 G C 0.721 175.540 174.900 -0.135 0.000 0.977 49 G CA 0.370 45.393 45.100 -0.127 0.000 0.641 49 G HN 0.541 nan 8.290 nan 0.000 0.533 50 L N -0.288 120.840 121.223 -0.159 0.000 2.083 50 L HA -0.021 4.329 4.340 0.017 0.000 0.209 50 L C 2.991 179.759 176.870 -0.171 0.000 1.083 50 L CA 1.701 56.449 54.840 -0.153 0.000 0.752 50 L CB -0.425 41.534 42.059 -0.167 0.000 0.899 50 L HN 0.323 nan 8.230 nan 0.000 0.433 51 R N 0.857 121.204 120.500 -0.256 0.000 2.105 51 R HA -0.156 4.194 4.340 0.017 0.000 0.239 51 R C 2.082 178.284 176.300 -0.162 0.000 1.135 51 R CA 1.705 57.631 56.100 -0.290 0.000 0.967 51 R CB -0.689 29.291 30.300 -0.534 0.000 0.861 51 R HN 0.405 nan 8.270 nan 0.000 0.442 52 G N 1.098 109.814 108.800 -0.140 0.000 2.432 52 G HA2 -0.226 3.745 3.960 0.017 0.000 0.219 52 G HA3 -0.226 3.745 3.960 0.017 0.000 0.219 52 G C 1.321 176.187 174.900 -0.055 0.000 1.135 52 G CA 0.594 45.644 45.100 -0.084 0.000 0.767 52 G HN 0.378 nan 8.290 nan 0.000 0.550 53 K N -0.751 119.611 120.400 -0.062 0.000 2.418 53 K HA 0.130 4.460 4.320 0.017 0.000 0.195 53 K C 0.462 177.044 176.600 -0.031 0.000 1.035 53 K CA -0.168 56.094 56.287 -0.042 0.000 1.003 53 K CB 0.163 32.635 32.500 -0.048 0.000 0.793 53 K HN 0.235 nan 8.250 nan 0.000 0.494 54 C N 2.039 121.318 119.300 -0.036 0.000 2.351 54 C HA 0.273 4.744 4.460 0.017 0.000 0.359 54 C C 0.394 175.396 174.990 0.020 0.000 1.193 54 C CA -1.000 58.013 59.018 -0.008 0.000 2.270 54 C CB 0.985 28.721 27.740 -0.006 0.000 2.369 54 C HN 0.298 nan 8.230 nan 0.000 0.553 55 E N 0.783 121.009 120.200 0.043 0.000 2.130 55 E HA 0.139 4.499 4.350 0.017 0.000 0.284 55 E C -0.421 176.246 176.600 0.111 0.000 1.018 55 E CA 0.057 56.497 56.400 0.067 0.000 0.817 55 E CB 1.248 30.986 29.700 0.062 0.000 1.078 55 E HN 0.711 nan 8.360 nan 0.000 0.396 56 C N 5.931 125.312 119.300 0.135 0.000 2.499 56 C HA 0.319 4.789 4.460 0.017 0.000 0.386 56 C C 0.022 175.108 174.990 0.160 0.000 1.293 56 C CA -0.592 58.551 59.018 0.208 0.000 1.884 56 C CB -0.820 27.074 27.740 0.256 0.000 2.509 56 C HN 0.482 nan 8.230 nan 0.000 0.566 57 I N 6.234 126.900 120.570 0.159 0.000 2.412 57 I HA 0.438 4.619 4.170 0.017 0.000 0.296 57 I C 0.600 176.769 176.117 0.088 0.000 0.987 57 I CA -0.305 61.062 61.300 0.112 0.000 1.180 57 I CB 1.434 39.498 38.000 0.106 0.000 1.340 57 I HN 0.674 nan 8.210 nan 0.000 0.455 58 R N 3.203 123.739 120.500 0.061 0.000 2.298 58 R HA 0.442 4.792 4.340 0.017 0.000 0.310 58 R C 0.444 176.751 176.300 0.013 0.000 1.068 58 R CA -0.257 55.862 56.100 0.032 0.000 0.957 58 R CB 1.107 31.423 30.300 0.027 0.000 1.003 58 R HN 0.850 nan 8.270 nan 0.000 0.454 59 G N 1.998 110.791 108.800 -0.013 0.000 2.543 59 G HA2 0.519 4.489 3.960 0.017 0.000 0.290 59 G HA3 0.519 4.489 3.960 0.017 0.000 0.290 59 G C -0.530 174.348 174.900 -0.038 0.000 1.310 59 G CA -0.553 44.530 45.100 -0.028 0.000 1.025 59 G HN 0.684 nan 8.290 nan 0.000 0.502 60 R N -1.742 118.730 120.500 -0.047 0.000 2.728 60 R HA 0.410 4.761 4.340 0.017 0.000 0.274 60 R C -1.181 175.082 176.300 -0.062 0.000 1.030 60 R CA -1.087 54.982 56.100 -0.052 0.000 0.876 60 R CB 0.989 31.260 30.300 -0.048 0.000 1.259 60 R HN 0.361 nan 8.270 nan 0.000 0.468 61 K N 0.873 121.233 120.400 -0.066 0.000 2.401 61 K HA 0.312 4.642 4.320 0.017 0.000 0.278 61 K C 0.113 176.660 176.600 -0.088 0.000 1.018 61 K CA 0.230 56.470 56.287 -0.079 0.000 0.981 61 K CB 1.009 33.462 32.500 -0.078 0.000 0.933 61 K HN 0.606 nan 8.250 nan 0.000 0.477 62 A N 2.486 125.242 122.820 -0.107 0.000 2.483 62 A HA 0.063 4.394 4.320 0.017 0.000 0.238 62 A C 0.547 178.057 177.584 -0.124 0.000 1.070 62 A CA -0.204 51.762 52.037 -0.118 0.000 0.770 62 A CB -0.098 18.813 19.000 -0.147 0.000 1.008 62 A HN 0.793 nan 8.150 nan 0.000 0.497 63 T N 0.257 114.749 114.554 -0.104 0.000 2.868 63 T HA 0.320 4.680 4.350 0.017 0.000 0.292 63 T C 1.033 175.672 174.700 -0.101 0.000 1.028 63 T CA -0.527 61.518 62.100 -0.091 0.000 1.059 63 T CB 0.369 69.194 68.868 -0.071 0.000 0.991 63 T HN 0.300 nan 8.240 nan 0.000 0.531 64 L N 0.719 121.892 121.223 -0.083 0.000 2.083 64 L HA 0.025 4.375 4.340 0.017 0.000 0.209 64 L C 2.790 179.636 176.870 -0.040 0.000 1.083 64 L CA 1.672 56.470 54.840 -0.070 0.000 0.752 64 L CB -1.324 40.710 42.059 -0.042 0.000 0.899 64 L HN 0.910 nan 8.230 nan 0.000 0.433 65 E N -0.525 119.655 120.200 -0.034 0.000 2.077 65 E HA -0.228 4.132 4.350 0.017 0.000 0.193 65 E C 2.007 178.597 176.600 -0.017 0.000 0.989 65 E CA 1.157 57.546 56.400 -0.019 0.000 0.800 65 E CB 0.114 29.802 29.700 -0.021 0.000 0.746 65 E HN 0.547 nan 8.360 nan 0.000 0.452 66 E N 0.296 120.475 120.200 -0.036 0.000 2.058 66 E HA -0.199 4.161 4.350 0.017 0.000 0.194 66 E C 2.225 178.820 176.600 -0.008 0.000 0.997 66 E CA 1.054 57.437 56.400 -0.029 0.000 0.801 66 E CB -0.068 29.599 29.700 -0.055 0.000 0.746 66 E HN 0.290 nan 8.360 nan 0.000 0.450 67 L N 0.664 121.867 121.223 -0.033 0.000 2.131 67 L HA -0.216 4.134 4.340 0.017 0.000 0.210 67 L C 2.237 179.182 176.870 0.125 0.000 1.092 67 L CA 1.091 55.944 54.840 0.021 0.000 0.759 67 L CB -0.299 41.660 42.059 -0.167 0.000 0.903 67 L HN 0.136 nan 8.230 nan 0.000 0.435 68 Q N -0.628 119.213 119.800 0.069 0.000 2.482 68 Q HA -0.100 4.250 4.340 0.017 0.000 0.209 68 Q C 2.070 178.085 176.000 0.025 0.000 0.961 68 Q CA 1.277 57.124 55.803 0.073 0.000 0.945 68 Q CB -0.022 28.748 28.738 0.053 0.000 1.012 68 Q HN 0.621 nan 8.270 nan 0.000 0.515 69 T N -3.439 111.120 114.554 0.009 0.000 2.881 69 T HA -0.077 4.284 4.350 0.017 0.000 0.270 69 T C 1.635 176.283 174.700 -0.088 0.000 1.068 69 T CA 1.102 63.191 62.100 -0.019 0.000 1.131 69 T CB 0.028 68.901 68.868 0.008 0.000 0.871 69 T HN 0.067 nan 8.240 nan 0.000 0.479 70 V N -0.421 119.415 119.914 -0.131 0.000 3.090 70 V HA 0.255 4.385 4.120 0.017 0.000 0.237 70 V C 0.764 176.620 176.094 -0.396 0.000 1.209 70 V CA 0.032 62.129 62.300 -0.339 0.000 1.209 70 V CB 0.062 31.588 31.823 -0.495 0.000 0.971 70 V HN 0.529 nan 8.190 nan 0.000 0.477 71 H N 0.682 119.764 119.070 0.021 0.000 2.567 71 H HA 0.502 5.069 4.556 0.018 0.000 0.345 71 H C 0.249 175.622 175.328 0.076 0.000 1.169 71 H CA 0.156 56.230 56.048 0.043 0.000 1.227 71 H CB 1.669 31.557 29.762 0.209 0.000 1.607 71 H HN 0.365 nan 8.280 nan 0.000 0.534 72 S N 0.233 116.055 115.700 0.204 0.000 2.576 72 S HA -0.062 4.419 4.470 0.017 0.000 0.272 72 S C 1.315 176.033 174.600 0.197 0.000 1.352 72 S CA -0.320 57.974 58.200 0.156 0.000 1.021 72 S CB 1.195 64.472 63.200 0.130 0.000 0.887 72 S HN 0.833 nan 8.310 nan 0.000 0.542 73 E N 1.772 122.048 120.200 0.125 0.000 2.085 73 E HA -0.204 4.156 4.350 0.017 0.000 0.194 73 E C 2.181 178.854 176.600 0.121 0.000 0.994 73 E CA 1.351 57.816 56.400 0.107 0.000 0.801 73 E CB -0.607 29.131 29.700 0.063 0.000 0.743 73 E HN 0.866 nan 8.360 nan 0.000 0.453 74 A N 0.291 123.182 122.820 0.119 0.000 1.877 74 A HA -0.253 4.078 4.320 0.017 0.000 0.216 74 A C 1.971 179.646 177.584 0.151 0.000 1.186 74 A CA 2.014 54.113 52.037 0.103 0.000 0.620 74 A CB -1.003 18.050 19.000 0.088 0.000 0.822 74 A HN 0.529 nan 8.150 nan 0.000 0.443 75 H N -0.251 118.910 119.070 0.152 0.000 2.319 75 H HA -0.106 4.460 4.556 0.017 0.000 0.299 75 H C 2.137 177.663 175.328 0.331 0.000 1.092 75 H CA 2.498 58.700 56.048 0.256 0.000 1.302 75 H CB -0.341 29.563 29.762 0.236 0.000 1.373 75 H HN 0.388 nan 8.280 nan 0.000 0.497 76 T N 0.746 115.492 114.554 0.320 0.000 2.777 76 T HA -0.091 4.270 4.350 0.017 0.000 0.266 76 T C 2.198 176.974 174.700 0.128 0.000 1.040 76 T CA 1.418 63.678 62.100 0.267 0.000 1.141 76 T CB -0.226 68.758 68.868 0.193 0.000 0.868 76 T HN 0.241 nan 8.240 nan 0.000 0.444 77 L N 0.374 121.640 121.223 0.071 0.000 2.093 77 L HA 0.046 4.396 4.340 0.017 0.000 0.208 77 L C 2.502 179.348 176.870 -0.041 0.000 1.085 77 L CA 0.803 55.651 54.840 0.013 0.000 0.755 77 L CB -0.561 41.502 42.059 0.006 0.000 0.904 77 L HN 0.234 nan 8.230 nan 0.000 0.435 78 L N -0.876 120.285 121.223 -0.103 0.000 1.976 78 L HA -0.252 4.098 4.340 0.017 0.000 0.209 78 L C 2.438 179.084 176.870 -0.372 0.000 1.071 78 L CA 1.948 56.609 54.840 -0.298 0.000 0.746 78 L CB -0.235 41.534 42.059 -0.484 0.000 0.890 78 L HN 0.213 nan 8.230 nan 0.000 0.432 79 Y N -1.340 118.885 120.300 -0.125 0.000 2.517 79 Y HA 0.082 4.641 4.550 0.015 0.000 0.281 79 Y C 2.248 178.184 175.900 0.059 0.000 1.125 79 Y CA 0.564 58.582 58.100 -0.136 0.000 1.283 79 Y CB -0.083 38.142 38.460 -0.391 0.000 1.042 79 Y HN 0.184 nan 8.280 nan 0.000 0.547 80 G N -0.573 108.385 108.800 0.264 0.000 2.939 80 G HA2 0.037 4.007 3.960 0.017 0.000 0.210 80 G HA3 0.037 4.007 3.960 0.017 0.000 0.210 80 G C 0.422 175.341 174.900 0.031 0.000 1.160 80 G CA 0.471 45.670 45.100 0.165 0.000 0.770 80 G HN 0.257 nan 8.290 nan 0.000 0.543 81 T N -1.849 112.713 114.554 0.014 0.000 2.885 81 T HA 0.432 4.792 4.350 0.017 0.000 0.285 81 T C -0.471 174.226 174.700 -0.004 0.000 1.019 81 T CA -1.000 61.095 62.100 -0.008 0.000 1.010 81 T CB 2.229 71.088 68.868 -0.015 0.000 1.022 81 T HN -0.076 nan 8.240 nan 0.000 0.466 82 N N 3.185 121.884 118.700 -0.001 0.000 2.452 82 N HA 0.116 4.867 4.740 0.017 0.000 0.266 82 N C -1.194 174.331 175.510 0.026 0.000 1.209 82 N CA -1.836 51.223 53.050 0.015 0.000 0.929 82 N CB 1.127 39.617 38.487 0.005 0.000 1.063 82 N HN 0.437 nan 8.380 nan 0.000 0.472 83 P HA -0.113 nan 4.420 nan 0.000 0.218 83 P C 1.537 178.876 177.300 0.066 0.000 1.149 83 P CA 0.945 64.078 63.100 0.054 0.000 0.817 83 P CB 0.336 32.088 31.700 0.086 0.000 0.785 84 L N -0.652 120.622 121.223 0.085 0.000 2.191 84 L HA -0.157 4.194 4.340 0.017 0.000 0.212 84 L C 2.044 178.932 176.870 0.031 0.000 1.103 84 L CA 1.280 56.160 54.840 0.066 0.000 0.769 84 L CB -1.238 40.844 42.059 0.039 0.000 0.908 84 L HN -0.025 nan 8.230 nan 0.000 0.438 85 N N 0.268 118.979 118.700 0.019 0.000 2.272 85 N HA -0.173 4.577 4.740 0.017 0.000 0.185 85 N C 1.816 177.330 175.510 0.006 0.000 1.014 85 N CA 0.980 54.035 53.050 0.007 0.000 0.870 85 N CB -0.223 38.265 38.487 0.001 0.000 0.975 85 N HN 0.230 nan 8.380 nan 0.000 0.433 86 R N -0.069 120.436 120.500 0.008 0.000 2.275 86 R HA 0.131 4.481 4.340 0.017 0.000 0.199 86 R C 0.066 176.370 176.300 0.007 0.000 0.989 86 R CA 0.416 56.518 56.100 0.002 0.000 1.016 86 R CB 0.293 30.590 30.300 -0.005 0.000 0.918 86 R HN 0.390 nan 8.270 nan 0.000 0.473 93 K N 1.514 121.929 120.400 0.025 0.000 2.228 93 K HA 0.089 4.419 4.320 0.017 0.000 0.202 93 K C 1.972 178.597 176.600 0.040 0.000 1.051 93 K CA 1.336 57.644 56.287 0.036 0.000 0.960 93 K CB -0.512 32.010 32.500 0.036 0.000 0.743 93 K HN 0.121 nan 8.250 nan 0.000 0.458 94 L N -0.092 121.147 121.223 0.027 0.000 2.027 94 L HA 0.086 4.436 4.340 0.017 0.000 0.206 94 L C 2.368 179.245 176.870 0.010 0.000 1.074 94 L CA 1.370 56.221 54.840 0.018 0.000 0.745 94 L CB -0.318 41.746 42.059 0.009 0.000 0.898 94 L HN 0.334 nan 8.230 nan 0.000 0.433 95 L N -0.395 120.835 121.223 0.012 0.000 2.083 95 L HA -0.039 4.311 4.340 0.017 0.000 0.209 95 L C 2.281 179.165 176.870 0.022 0.000 1.083 95 L CA 1.980 56.826 54.840 0.011 0.000 0.752 95 L CB -1.192 40.872 42.059 0.009 0.000 0.899 95 L HN 0.335 nan 8.230 nan 0.000 0.433 96 G N -2.223 106.597 108.800 0.033 0.000 2.408 96 G HA2 -0.206 3.765 3.960 0.017 0.000 0.217 96 G HA3 -0.206 3.765 3.960 0.017 0.000 0.217 96 G C 1.649 176.591 174.900 0.070 0.000 1.150 96 G CA 0.780 45.910 45.100 0.050 0.000 0.776 96 G HN 0.422 nan 8.290 nan 0.000 0.542 97 S N 0.299 116.040 115.700 0.069 0.000 2.356 97 S HA 0.002 4.483 4.470 0.017 0.000 0.223 97 S C 2.337 176.881 174.600 -0.093 0.000 1.032 97 S CA 0.764 59.017 58.200 0.089 0.000 1.005 97 S CB -0.251 63.013 63.200 0.107 0.000 0.867 97 S HN 0.311 nan 8.310 nan 0.000 0.449 98 L N 1.091 122.260 121.223 -0.091 0.000 2.046 98 L HA -0.154 4.196 4.340 0.017 0.000 0.208 98 L C 2.786 179.679 176.870 0.039 0.000 1.077 98 L CA 1.171 55.961 54.840 -0.085 0.000 0.747 98 L CB -0.768 41.291 42.059 0.001 0.000 0.896 98 L HN 0.313 nan 8.230 nan 0.000 0.432 99 A N -0.331 122.523 122.820 0.058 0.000 1.873 99 A HA -0.279 4.051 4.320 0.017 0.000 0.218 99 A C 2.504 180.158 177.584 0.116 0.000 1.193 99 A CA 2.364 54.461 52.037 0.100 0.000 0.629 99 A CB -0.814 18.224 19.000 0.064 0.000 0.826 99 A HN 0.429 nan 8.150 nan 0.000 0.447 100 S N -0.831 114.918 115.700 0.081 0.000 2.561 100 S HA 0.008 4.488 4.470 0.017 0.000 0.225 100 S C 1.660 176.299 174.600 0.065 0.000 0.977 100 S CA 0.949 59.218 58.200 0.116 0.000 0.926 100 S CB -0.495 62.816 63.200 0.185 0.000 0.769 100 S HN 0.243 nan 8.310 nan 0.000 0.533 101 V N 0.911 120.673 119.914 -0.254 0.000 2.392 101 V HA -0.003 4.128 4.120 0.017 0.000 0.249 101 V C 0.867 176.639 176.094 -0.538 0.000 1.059 101 V CA 1.262 63.162 62.300 -0.666 0.000 1.051 101 V CB -0.819 30.271 31.823 -1.222 0.000 0.658 101 V HN 0.501 nan 8.190 nan 0.000 0.455 102 F N -1.675 118.222 119.950 -0.088 0.000 2.440 102 F HA 0.669 5.201 4.527 0.008 0.000 0.328 102 F C -0.051 175.737 175.800 -0.020 0.000 1.070 102 F CA -0.675 57.292 58.000 -0.054 0.000 1.011 102 F CB 1.656 40.620 39.000 -0.061 0.000 1.226 102 F HN -0.294 nan 8.300 nan 0.000 0.491 103 V N 2.489 122.511 119.914 0.180 0.000 2.888 103 V HA 0.504 4.634 4.120 0.017 0.000 0.309 103 V C -1.028 175.103 176.094 0.062 0.000 1.114 103 V CA -0.870 61.486 62.300 0.093 0.000 0.940 103 V CB 2.054 33.907 31.823 0.049 0.000 1.021 103 V HN 0.798 nan 8.190 nan 0.000 0.426 104 R N 4.647 125.169 120.500 0.037 0.000 2.390 104 R HA 0.646 4.997 4.340 0.017 0.000 0.291 104 R C -1.024 175.270 176.300 -0.011 0.000 1.070 104 R CA -0.289 55.820 56.100 0.014 0.000 1.014 104 R CB 0.886 31.194 30.300 0.013 0.000 1.007 104 R HN 0.757 nan 8.270 nan 0.000 0.466 105 L N 5.701 126.902 121.223 -0.037 0.000 2.332 105 L HA 0.458 4.808 4.340 0.017 0.000 0.269 105 L C -1.225 175.619 176.870 -0.042 0.000 1.016 105 L CA -2.306 52.498 54.840 -0.060 0.000 0.809 105 L CB 1.974 43.942 42.059 -0.152 0.000 1.280 105 L HN 0.631 nan 8.230 nan 0.000 0.447 106 P HA -0.108 nan 4.420 nan 0.000 0.226 106 P C 1.166 178.419 177.300 -0.078 0.000 1.146 106 P CA 0.815 63.879 63.100 -0.060 0.000 0.773 106 P CB -0.189 31.471 31.700 -0.067 0.000 0.772 107 C N -3.484 115.760 119.300 -0.093 0.000 2.618 107 C HA 0.603 5.073 4.460 0.017 0.000 0.264 107 C C 1.971 176.969 174.990 0.013 0.000 1.334 107 C CA 0.136 59.120 59.018 -0.057 0.000 1.731 107 C CB -1.390 26.325 27.740 -0.042 0.000 1.852 107 C HN 0.385 nan 8.230 nan 0.000 0.566 108 G N 0.073 108.882 108.800 0.015 0.000 2.176 108 G HA2 0.073 4.044 3.960 0.017 0.000 0.253 108 G HA3 0.073 4.044 3.960 0.017 0.000 0.253 108 G C 0.394 175.332 174.900 0.062 0.000 0.979 108 G CA 0.175 45.293 45.100 0.029 0.000 0.641 108 G HN 1.156 nan 8.290 nan 0.000 0.530 109 G N -1.414 107.456 108.800 0.117 0.000 2.511 109 G HA2 0.711 4.682 3.960 0.017 0.000 0.316 109 G HA3 0.711 4.682 3.960 0.017 0.000 0.316 109 G C -0.407 174.574 174.900 0.136 0.000 1.210 109 G CA 0.088 45.315 45.100 0.211 0.000 0.969 109 G HN 1.114 nan 8.290 nan 0.000 0.492 110 V N -0.772 119.256 119.914 0.190 0.000 2.815 110 V HA 0.941 5.071 4.120 0.017 0.000 0.314 110 V C 0.417 176.671 176.094 0.266 0.000 1.064 110 V CA 0.370 62.750 62.300 0.133 0.000 0.952 110 V CB 1.869 33.731 31.823 0.065 0.000 1.020 110 V HN 1.250 nan 8.190 nan 0.000 0.439 111 G N 2.963 111.874 108.800 0.185 0.000 2.695 111 G HA2 0.545 4.516 3.960 0.017 0.000 0.290 111 G HA3 0.545 4.516 3.960 0.017 0.000 0.290 111 G C -1.261 173.710 174.900 0.118 0.000 1.410 111 G CA -0.646 44.573 45.100 0.198 0.000 0.844 111 G HN 0.735 nan 8.290 nan 0.000 0.478 112 V N 1.470 121.346 119.914 -0.063 0.000 2.540 112 V HA 0.074 4.204 4.120 0.017 0.000 0.297 112 V C 0.273 176.300 176.094 -0.111 0.000 1.024 112 V CA -0.099 62.045 62.300 -0.260 0.000 1.105 112 V CB 1.192 32.726 31.823 -0.482 0.000 0.938 112 V HN 0.673 nan 8.190 nan 0.000 0.482 113 D N 4.009 124.365 120.400 -0.072 0.000 2.346 113 D HA 0.036 4.686 4.640 0.017 0.000 0.260 113 D C 1.337 177.654 176.300 0.029 0.000 1.252 113 D CA 0.415 54.418 54.000 0.006 0.000 0.895 113 D CB 1.309 42.136 40.800 0.045 0.000 1.097 113 D HN 0.689 nan 8.370 nan 0.000 0.489 114 S N 2.202 117.917 115.700 0.025 0.000 2.481 114 S HA -0.102 4.378 4.470 0.017 0.000 0.231 114 S C 1.089 175.713 174.600 0.040 0.000 0.996 114 S CA 0.390 58.613 58.200 0.039 0.000 0.942 114 S CB 0.237 63.460 63.200 0.038 0.000 0.768 114 S HN 0.495 nan 8.310 nan 0.000 0.520 115 D N 2.173 122.594 120.400 0.035 0.000 2.355 115 D HA 0.039 4.689 4.640 0.017 0.000 0.218 115 D C 1.075 177.385 176.300 0.018 0.000 1.004 115 D CA 0.899 54.915 54.000 0.027 0.000 0.880 115 D CB 0.244 41.059 40.800 0.025 0.000 0.911 115 D HN 0.666 nan 8.370 nan 0.000 0.528 116 T N -1.653 112.919 114.554 0.030 0.000 2.897 116 T HA 0.178 4.539 4.350 0.017 0.000 0.278 116 T C 1.216 175.865 174.700 -0.086 0.000 0.981 116 T CA -0.757 61.341 62.100 -0.004 0.000 0.973 116 T CB 1.726 70.659 68.868 0.108 0.000 1.092 116 T HN -0.248 nan 8.240 nan 0.000 0.543 117 I N -0.439 119.968 120.570 -0.272 0.000 2.756 117 I HA 0.133 4.313 4.170 0.017 0.000 0.262 117 I C 1.388 177.280 176.117 -0.375 0.000 1.225 117 I CA -0.077 60.995 61.300 -0.380 0.000 1.472 117 I CB -0.844 36.823 38.000 -0.555 0.000 1.094 117 I HN 0.731 nan 8.210 nan 0.000 0.454 118 W N 0.100 121.380 121.300 -0.034 0.000 2.825 118 W HA -0.047 4.614 4.660 0.001 0.000 0.243 118 W C 2.336 178.848 176.519 -0.013 0.000 1.293 118 W CA 0.289 57.607 57.345 -0.045 0.000 1.403 118 W CB -0.830 28.567 29.460 -0.106 0.000 1.134 118 W HN 0.184 nan 8.180 nan 0.000 0.666 119 N N 1.715 120.507 118.700 0.152 0.000 2.058 119 N HA -0.198 4.552 4.740 0.017 0.000 0.191 119 N C 1.349 176.954 175.510 0.159 0.000 1.037 119 N CA 2.029 55.161 53.050 0.137 0.000 0.848 119 N CB -0.141 38.403 38.487 0.095 0.000 1.021 119 N HN 0.082 nan 8.380 nan 0.000 0.422 120 E N -0.228 120.045 120.200 0.122 0.000 2.152 120 E HA -0.001 4.359 4.350 0.017 0.000 0.192 120 E C 2.086 178.699 176.600 0.020 0.000 0.983 120 E CA 0.300 56.776 56.400 0.128 0.000 0.818 120 E CB -0.170 29.624 29.700 0.157 0.000 0.758 120 E HN 0.147 nan 8.360 nan 0.000 0.467 121 V N 0.379 120.330 119.914 0.061 0.000 2.295 121 V HA -0.281 3.849 4.120 0.017 0.000 0.246 121 V C 2.218 178.341 176.094 0.049 0.000 1.049 121 V CA 2.230 64.566 62.300 0.061 0.000 1.024 121 V CB -0.550 31.404 31.823 0.219 0.000 0.648 121 V HN 0.363 nan 8.190 nan 0.000 0.447 122 H N 0.305 119.397 119.070 0.037 0.000 2.353 122 H HA -0.117 4.455 4.556 0.027 0.000 0.300 122 H C 2.402 177.716 175.328 -0.023 0.000 1.090 122 H CA 1.914 57.964 56.048 0.004 0.000 1.327 122 H CB -0.085 29.684 29.762 0.011 0.000 1.383 122 H HN 0.350 nan 8.280 nan 0.000 0.508 123 S N -0.011 115.684 115.700 -0.009 0.000 2.370 123 S HA -0.175 4.306 4.470 0.017 0.000 0.226 123 S C 2.379 176.844 174.600 -0.226 0.000 1.033 123 S CA 0.926 59.103 58.200 -0.038 0.000 1.011 123 S CB -0.571 62.733 63.200 0.173 0.000 0.852 123 S HN 0.679 nan 8.310 nan 0.000 0.457 124 A N 1.333 123.824 122.820 -0.548 0.000 1.933 124 A HA 0.088 4.418 4.320 0.017 0.000 0.218 124 A C 2.293 179.780 177.584 -0.161 0.000 1.175 124 A CA 1.677 53.306 52.037 -0.679 0.000 0.628 124 A CB -1.269 17.259 19.000 -0.786 0.000 0.814 124 A HN 0.521 nan 8.150 nan 0.000 0.444 125 G N -0.511 108.188 108.800 -0.168 0.000 2.402 125 G HA2 0.048 4.018 3.960 0.017 0.000 0.216 125 G HA3 0.048 4.018 3.960 0.017 0.000 0.216 125 G C 1.761 176.569 174.900 -0.155 0.000 1.162 125 G CA 1.301 46.326 45.100 -0.125 0.000 0.777 125 G HN 0.766 nan 8.290 nan 0.000 0.539 126 A N 1.352 124.008 122.820 -0.273 0.000 1.917 126 A HA 0.128 4.459 4.320 0.017 0.000 0.219 126 A C 2.824 180.379 177.584 -0.048 0.000 1.182 126 A CA 2.524 54.438 52.037 -0.205 0.000 0.633 126 A CB -0.880 17.979 19.000 -0.235 0.000 0.819 126 A HN 0.842 nan 8.150 nan 0.000 0.448 127 A N -0.480 122.365 122.820 0.041 0.000 1.902 127 A HA -0.192 4.138 4.320 0.017 0.000 0.217 127 A C 2.250 179.972 177.584 0.230 0.000 1.181 127 A CA 1.861 54.020 52.037 0.204 0.000 0.623 127 A CB -0.517 18.683 19.000 0.332 0.000 0.818 127 A HN 0.577 nan 8.150 nan 0.000 0.443 128 R N -0.950 119.650 120.500 0.165 0.000 2.096 128 R HA -0.139 4.212 4.340 0.017 0.000 0.235 128 R C 2.013 178.271 176.300 -0.069 0.000 1.127 128 R CA 1.674 57.736 56.100 -0.064 0.000 0.968 128 R CB -0.357 29.873 30.300 -0.117 0.000 0.861 128 R HN 0.443 nan 8.270 nan 0.000 0.440 129 L N 0.537 121.729 121.223 -0.053 0.000 2.027 129 L HA 0.025 4.376 4.340 0.017 0.000 0.206 129 L C 2.249 179.090 176.870 -0.049 0.000 1.074 129 L CA 2.060 56.860 54.840 -0.068 0.000 0.745 129 L CB -0.849 41.155 42.059 -0.091 0.000 0.898 129 L HN 0.225 nan 8.230 nan 0.000 0.433 130 A N -0.843 121.963 122.820 -0.023 0.000 1.892 130 A HA -0.213 4.117 4.320 0.017 0.000 0.218 130 A C 2.278 179.868 177.584 0.011 0.000 1.188 130 A CA 2.404 54.438 52.037 -0.003 0.000 0.631 130 A CB -1.255 17.764 19.000 0.032 0.000 0.822 130 A HN 0.330 nan 8.150 nan 0.000 0.447 131 V N -0.163 119.767 119.914 0.027 0.000 2.255 131 V HA -0.210 3.921 4.120 0.017 0.000 0.247 131 V C 2.859 178.953 176.094 -0.001 0.000 1.051 131 V CA 2.126 64.442 62.300 0.026 0.000 1.018 131 V CB -1.615 30.216 31.823 0.013 0.000 0.641 131 V HN 0.627 nan 8.190 nan 0.000 0.445 132 G N -1.225 107.555 108.800 -0.033 0.000 2.440 132 G HA2 -0.286 3.685 3.960 0.017 0.000 0.218 132 G HA3 -0.286 3.685 3.960 0.017 0.000 0.218 132 G C 1.745 176.632 174.900 -0.021 0.000 1.154 132 G CA 1.359 46.435 45.100 -0.040 0.000 0.767 132 G HN 0.534 nan 8.290 nan 0.000 0.552 133 C N -0.219 119.068 119.300 -0.022 0.000 2.413 133 C HA -0.027 4.443 4.460 0.017 0.000 0.276 133 C C 3.080 178.081 174.990 0.017 0.000 1.236 133 C CA 0.827 59.839 59.018 -0.010 0.000 1.735 133 C CB -0.954 26.768 27.740 -0.030 0.000 2.031 133 C HN 0.296 nan 8.230 nan 0.000 0.474 134 V N 0.380 120.305 119.914 0.019 0.000 2.307 134 V HA -0.176 3.955 4.120 0.017 0.000 0.245 134 V C 2.429 178.566 176.094 0.072 0.000 1.045 134 V CA 1.953 64.272 62.300 0.032 0.000 1.024 134 V CB -0.691 31.143 31.823 0.019 0.000 0.651 134 V HN 0.449 nan 8.190 nan 0.000 0.449 135 V N -0.201 119.760 119.914 0.078 0.000 2.282 135 V HA -0.261 3.870 4.120 0.017 0.000 0.249 135 V C 2.645 178.837 176.094 0.163 0.000 1.057 135 V CA 2.018 64.398 62.300 0.134 0.000 1.032 135 V CB -0.635 31.210 31.823 0.037 0.000 0.645 135 V HN 0.555 nan 8.190 nan 0.000 0.447 136 E N -0.263 119.982 120.200 0.074 0.000 2.058 136 E HA -0.209 4.151 4.350 0.017 0.000 0.194 136 E C 2.239 178.918 176.600 0.131 0.000 0.997 136 E CA 1.276 57.723 56.400 0.078 0.000 0.801 136 E CB -0.424 29.298 29.700 0.037 0.000 0.746 136 E HN 0.486 nan 8.360 nan 0.000 0.450 137 L N 0.681 121.969 121.223 0.109 0.000 2.017 137 L HA -0.173 4.177 4.340 0.017 0.000 0.208 137 L C 2.464 179.401 176.870 0.111 0.000 1.073 137 L CA 1.043 55.945 54.840 0.104 0.000 0.745 137 L CB -0.224 41.885 42.059 0.083 0.000 0.894 137 L HN 0.016 nan 8.230 nan 0.000 0.432 138 V N -0.570 119.420 119.914 0.127 0.000 2.343 138 V HA -0.315 3.815 4.120 0.017 0.000 0.247 138 V C 2.221 178.354 176.094 0.064 0.000 1.051 138 V CA 1.853 64.205 62.300 0.086 0.000 1.036 138 V CB -0.630 31.248 31.823 0.091 0.000 0.654 138 V HN 0.273 nan 8.190 nan 0.000 0.451 139 F N 0.445 120.412 119.950 0.028 0.000 2.234 139 F HA -0.082 4.455 4.527 0.017 0.000 0.299 139 F C 2.335 178.160 175.800 0.042 0.000 1.087 139 F CA 1.403 59.422 58.000 0.032 0.000 1.340 139 F CB -0.303 38.713 39.000 0.027 0.000 1.031 139 F HN 0.061 nan 8.300 nan 0.000 0.500 140 K N -0.451 120.064 120.400 0.192 0.000 2.155 140 K HA -0.072 4.259 4.320 0.017 0.000 0.203 140 K C 2.054 178.716 176.600 0.103 0.000 1.052 140 K CA 1.112 57.481 56.287 0.137 0.000 0.948 140 K CB -0.363 32.210 32.500 0.122 0.000 0.728 140 K HN 0.115 nan 8.250 nan 0.000 0.448 141 V N 1.289 121.247 119.914 0.073 0.000 2.323 141 V HA -0.178 3.952 4.120 0.017 0.000 0.244 141 V C 2.282 178.399 176.094 0.039 0.000 1.041 141 V CA 1.950 64.281 62.300 0.053 0.000 1.025 141 V CB -0.461 31.378 31.823 0.027 0.000 0.656 141 V HN 0.308 nan 8.190 nan 0.000 0.451 142 A N -1.301 121.503 122.820 -0.027 0.000 2.070 142 A HA -0.207 4.124 4.320 0.017 0.000 0.220 142 A C 2.338 179.896 177.584 -0.044 0.000 1.159 142 A CA 2.289 54.275 52.037 -0.084 0.000 0.656 142 A CB -0.562 18.289 19.000 -0.249 0.000 0.800 142 A HN 0.458 nan 8.150 nan 0.000 0.453 143 T N -2.375 112.182 114.554 0.006 0.000 3.044 143 T HA 0.371 4.731 4.350 0.017 0.000 0.250 143 T C 1.246 175.990 174.700 0.073 0.000 1.081 143 T CA 1.338 63.461 62.100 0.040 0.000 1.040 143 T CB -0.132 68.783 68.868 0.077 0.000 0.962 143 T HN 1.410 nan 8.240 nan 0.000 0.506 144 G N 1.398 110.271 108.800 0.122 0.000 2.175 144 G HA2 -0.246 3.724 3.960 0.017 0.000 0.244 144 G HA3 -0.246 3.724 3.960 0.017 0.000 0.244 144 G C 0.637 175.699 174.900 0.270 0.000 0.982 144 G CA 0.720 45.946 45.100 0.211 0.000 0.641 144 G HN 0.557 nan 8.290 nan 0.000 0.527 145 E N -0.546 119.770 120.200 0.193 0.000 2.110 145 E HA 0.066 4.426 4.350 0.017 0.000 0.193 145 E C 1.110 177.857 176.600 0.245 0.000 0.988 145 E CA 0.746 57.261 56.400 0.191 0.000 0.804 145 E CB -0.030 29.749 29.700 0.132 0.000 0.745 145 E HN 0.621 nan 8.360 nan 0.000 0.458 146 L N -0.109 121.225 121.223 0.185 0.000 2.319 146 L HA 0.295 4.646 4.340 0.017 0.000 0.267 146 L C 0.985 177.791 176.870 -0.107 0.000 1.011 146 L CA -0.695 54.169 54.840 0.040 0.000 0.818 146 L CB 1.582 43.653 42.059 0.019 0.000 1.316 146 L HN -0.141 nan 8.230 nan 0.000 0.432 147 K N 0.455 120.521 120.400 -0.557 0.000 2.044 147 K HA 0.078 4.408 4.320 0.017 0.000 0.204 147 K C 0.187 176.657 176.600 -0.217 0.000 1.045 147 K CA 0.950 56.813 56.287 -0.707 0.000 0.951 147 K CB 0.353 32.261 32.500 -0.987 0.000 0.738 147 K HN 0.561 nan 8.250 nan 0.000 0.443 148 N N -1.534 117.075 118.700 -0.152 0.000 2.647 148 N HA 0.491 5.241 4.740 0.017 0.000 0.266 148 N C -1.340 174.178 175.510 0.015 0.000 1.373 148 N CA -0.352 52.675 53.050 -0.039 0.000 0.807 148 N CB 2.218 40.688 38.487 -0.028 0.000 1.513 148 N HN 0.263 nan 8.380 nan 0.000 0.505 149 G N -0.579 108.264 108.800 0.072 0.000 2.632 149 G HA2 0.544 4.514 3.960 0.017 0.000 0.292 149 G HA3 0.544 4.514 3.960 0.017 0.000 0.292 149 G C -2.244 172.777 174.900 0.202 0.000 1.465 149 G CA -0.521 44.653 45.100 0.123 0.000 0.824 149 G HN 0.291 nan 8.290 nan 0.000 0.509 150 F N 1.290 121.297 119.950 0.095 0.000 2.539 150 F HA 0.702 5.239 4.527 0.016 0.000 0.318 150 F C 0.083 175.970 175.800 0.145 0.000 1.135 150 F CA -0.685 57.388 58.000 0.122 0.000 0.915 150 F CB 2.183 41.271 39.000 0.147 0.000 1.176 150 F HN 0.750 nan 8.300 nan 0.000 0.440 151 A N 5.609 128.349 122.820 -0.133 0.000 2.253 151 A HA 0.628 4.958 4.320 0.017 0.000 0.316 151 A C -1.297 176.327 177.584 0.066 0.000 1.327 151 A CA -0.565 51.480 52.037 0.013 0.000 0.917 151 A CB 0.606 19.565 19.000 -0.068 0.000 1.162 151 A HN 0.537 nan 8.150 nan 0.000 0.535 152 V N 4.255 124.356 119.914 0.313 0.000 2.284 152 V HA 0.346 4.476 4.120 0.017 0.000 0.260 152 V C -0.134 176.099 176.094 0.233 0.000 1.084 152 V CA -0.086 62.459 62.300 0.409 0.000 0.894 152 V CB 0.189 32.368 31.823 0.593 0.000 1.119 152 V HN 0.623 nan 8.190 nan 0.000 0.484 153 V N 5.778 125.772 119.914 0.133 0.000 2.925 153 V HA 0.856 4.986 4.120 0.017 0.000 0.311 153 V C -0.435 175.689 176.094 0.049 0.000 1.104 153 V CA -0.777 61.548 62.300 0.042 0.000 0.954 153 V CB 2.864 34.690 31.823 0.005 0.000 1.022 153 V HN 1.049 nan 8.190 nan 0.000 0.427 154 R N 5.061 125.579 120.500 0.030 0.000 2.710 154 R HA 0.730 5.080 4.340 0.017 0.000 0.270 154 R C -3.163 173.168 176.300 0.051 0.000 1.021 154 R CA -1.373 54.758 56.100 0.052 0.000 0.889 154 R CB 1.760 32.100 30.300 0.067 0.000 1.243 154 R HN 0.415 nan 8.270 nan 0.000 0.464 155 P HA 0.252 nan 4.420 nan 0.000 0.275 155 P C -2.343 175.020 177.300 0.106 0.000 1.266 155 P CA -1.191 61.979 63.100 0.117 0.000 0.793 155 P CB -0.254 31.558 31.700 0.186 0.000 1.074 156 P HA 0.092 nan 4.420 nan 0.000 0.271 156 P C 0.639 178.010 177.300 0.119 0.000 1.233 156 P CA 0.245 63.397 63.100 0.087 0.000 0.789 156 P CB 0.138 31.903 31.700 0.110 0.000 0.951 157 G N -0.802 108.061 108.800 0.104 0.000 2.815 157 G HA2 -0.037 3.933 3.960 0.017 0.000 0.215 157 G HA3 -0.037 3.933 3.960 0.017 0.000 0.215 157 G C 1.008 175.989 174.900 0.135 0.000 1.054 157 G CA 0.231 45.408 45.100 0.128 0.000 0.832 157 G HN 0.743 nan 8.290 nan 0.000 0.557 158 H N -1.676 117.328 119.070 -0.110 0.000 2.545 158 H HA 0.135 4.701 4.556 0.016 0.000 0.282 158 H C 1.736 176.935 175.328 -0.214 0.000 1.020 158 H CA 0.789 56.734 56.048 -0.172 0.000 1.243 158 H CB -0.064 29.584 29.762 -0.189 0.000 1.377 158 H HN 0.292 nan 8.280 nan 0.000 0.581 159 H N 0.828 119.804 119.070 -0.156 0.000 2.563 159 H HA 0.361 4.927 4.556 0.016 0.000 0.264 159 H C 0.798 176.028 175.328 -0.163 0.000 0.957 159 H CA 0.429 56.337 56.048 -0.235 0.000 1.173 159 H CB 0.079 29.741 29.762 -0.166 0.000 1.420 159 H HN 0.496 nan 8.280 nan 0.000 0.551 160 A N 1.992 124.814 122.820 0.002 0.000 2.451 160 A HA 0.148 4.479 4.320 0.017 0.000 0.266 160 A C 0.433 178.016 177.584 -0.002 0.000 1.119 160 A CA -0.149 51.871 52.037 -0.029 0.000 0.786 160 A CB 0.273 19.272 19.000 -0.002 0.000 1.061 160 A HN 0.313 nan 8.150 nan 0.000 0.503 161 E N 1.017 121.165 120.200 -0.086 0.000 2.330 161 E HA 0.122 4.483 4.350 0.017 0.000 0.256 161 E C 0.812 177.349 176.600 -0.106 0.000 1.146 161 E CA -0.527 55.801 56.400 -0.120 0.000 0.945 161 E CB 0.753 30.368 29.700 -0.142 0.000 1.182 161 E HN 0.853 nan 8.360 nan 0.000 0.480 162 E N 0.305 120.411 120.200 -0.156 0.000 2.108 162 E HA -0.232 4.128 4.350 0.017 0.000 0.203 162 E C 0.513 177.059 176.600 -0.090 0.000 1.022 162 E CA 1.540 57.857 56.400 -0.138 0.000 0.823 162 E CB 0.087 29.709 29.700 -0.129 0.000 0.744 162 E HN 0.223 nan 8.360 nan 0.000 0.456 163 S N -0.722 114.897 115.700 -0.134 0.000 2.941 163 S HA 0.178 4.659 4.470 0.017 0.000 0.251 163 S C -1.221 173.328 174.600 -0.085 0.000 1.029 163 S CA -0.334 57.802 58.200 -0.106 0.000 1.062 163 S CB 1.464 64.676 63.200 0.020 0.000 0.977 163 S HN 0.061 nan 8.310 nan 0.000 0.552 164 T N 4.372 118.799 114.554 -0.212 0.000 3.170 164 T HA 0.369 4.729 4.350 0.017 0.000 0.315 164 T C -3.047 171.526 174.700 -0.212 0.000 0.967 164 T CA -1.070 60.952 62.100 -0.130 0.000 1.024 164 T CB 2.266 71.066 68.868 -0.112 0.000 1.018 164 T HN -0.031 nan 8.240 nan 0.000 0.449 165 P HA 0.602 nan 4.420 nan 0.000 0.277 165 P C -0.802 176.293 177.300 -0.342 0.000 1.240 165 P CA -0.648 62.217 63.100 -0.391 0.000 0.798 165 P CB 0.848 32.132 31.700 -0.694 0.000 0.979 166 M N -2.432 116.963 119.600 -0.342 0.000 2.790 166 M HA 0.553 5.044 4.480 0.017 0.000 0.272 166 M C 0.132 176.299 176.300 -0.222 0.000 1.168 166 M CA -0.542 54.595 55.300 -0.271 0.000 0.829 166 M CB 0.947 33.435 32.600 -0.186 0.000 1.675 166 M HN 0.414 nan 8.290 nan 0.000 0.505 167 G N 0.856 109.505 108.800 -0.253 0.000 2.390 167 G HA2 -0.226 3.745 3.960 0.017 0.000 0.299 167 G HA3 -0.226 3.745 3.960 0.017 0.000 0.299 167 G C 0.039 174.851 174.900 -0.147 0.000 1.002 167 G CA 0.984 45.910 45.100 -0.291 0.000 0.979 167 G HN 1.403 nan 8.290 nan 0.000 0.513 168 F N -4.431 115.416 119.950 -0.171 0.000 2.748 168 F HA -0.283 4.254 4.527 0.017 0.000 0.370 168 F C 1.455 177.132 175.800 -0.205 0.000 0.620 168 F CA 0.465 58.367 58.000 -0.164 0.000 1.233 168 F CB -2.070 36.897 39.000 -0.056 0.000 1.708 168 F HN 0.507 nan 8.300 nan 0.000 0.298 169 C N 0.383 119.597 119.300 -0.143 0.000 2.319 169 C HA 0.493 4.964 4.460 0.017 0.000 0.335 169 C C 1.454 176.159 174.990 -0.476 0.000 1.274 169 C CA -0.286 58.650 59.018 -0.137 0.000 1.806 169 C CB 0.215 27.964 27.740 0.015 0.000 2.329 169 C HN 0.365 nan 8.230 nan 0.000 0.524 170 Y N -0.148 119.998 120.300 -0.257 0.000 2.559 170 Y HA 0.375 4.934 4.550 0.014 0.000 0.279 170 Y C 0.472 175.849 175.900 -0.873 0.000 1.117 170 Y CA 0.370 58.075 58.100 -0.659 0.000 1.263 170 Y CB 0.278 38.242 38.460 -0.827 0.000 1.230 170 Y HN 0.539 nan 8.280 nan 0.000 0.528 171 F N -0.188 119.798 119.950 0.060 0.000 2.569 171 F HA 0.273 4.811 4.527 0.017 0.000 0.312 171 F C -0.346 175.562 175.800 0.181 0.000 1.109 171 F CA -1.210 56.796 58.000 0.009 0.000 0.919 171 F CB 1.322 40.342 39.000 0.033 0.000 1.211 171 F HN -0.262 nan 8.300 nan 0.000 0.446 172 N N 1.389 120.429 118.700 0.567 0.000 2.602 172 N HA 0.111 4.862 4.740 0.017 0.000 0.238 172 N C 0.427 176.070 175.510 0.223 0.000 1.084 172 N CA -0.107 53.116 53.050 0.289 0.000 0.952 172 N CB 0.650 39.236 38.487 0.165 0.000 1.244 172 N HN 0.603 nan 8.380 nan 0.000 0.512 173 S N 1.474 117.280 115.700 0.177 0.000 2.359 173 S HA -0.146 4.334 4.470 0.017 0.000 0.224 173 S C 1.895 176.553 174.600 0.097 0.000 1.035 173 S CA 0.849 59.123 58.200 0.124 0.000 1.018 173 S CB -0.001 63.248 63.200 0.082 0.000 0.876 173 S HN 0.413 nan 8.310 nan 0.000 0.448 174 V N 1.941 121.901 119.914 0.077 0.000 2.343 174 V HA -0.176 3.954 4.120 0.017 0.000 0.247 174 V C 2.648 178.821 176.094 0.131 0.000 1.051 174 V CA 1.660 64.000 62.300 0.067 0.000 1.036 174 V CB -1.195 30.646 31.823 0.029 0.000 0.654 174 V HN 0.549 nan 8.190 nan 0.000 0.451 175 A N -0.333 122.588 122.820 0.168 0.000 1.898 175 A HA -0.138 4.192 4.320 0.017 0.000 0.216 175 A C 2.391 180.103 177.584 0.213 0.000 1.181 175 A CA 1.914 54.116 52.037 0.274 0.000 0.620 175 A CB -0.621 18.437 19.000 0.096 0.000 0.819 175 A HN 0.324 nan 8.150 nan 0.000 0.442 176 V N -0.017 119.973 119.914 0.126 0.000 2.255 176 V HA -0.283 3.847 4.120 0.017 0.000 0.247 176 V C 3.090 179.272 176.094 0.148 0.000 1.051 176 V CA 2.041 64.407 62.300 0.110 0.000 1.018 176 V CB -1.321 30.563 31.823 0.102 0.000 0.641 176 V HN 0.619 nan 8.190 nan 0.000 0.445 177 A N -0.013 122.897 122.820 0.150 0.000 1.917 177 A HA -0.210 4.120 4.320 0.017 0.000 0.219 177 A C 2.427 180.114 177.584 0.171 0.000 1.182 177 A CA 2.471 54.615 52.037 0.178 0.000 0.633 177 A CB -0.894 18.186 19.000 0.133 0.000 0.819 177 A HN 0.613 nan 8.150 nan 0.000 0.448 178 A N -0.507 122.406 122.820 0.155 0.000 1.902 178 A HA -0.151 4.179 4.320 0.017 0.000 0.217 178 A C 2.093 179.794 177.584 0.194 0.000 1.181 178 A CA 1.791 53.899 52.037 0.119 0.000 0.623 178 A CB -0.376 18.641 19.000 0.028 0.000 0.818 178 A HN 0.378 nan 8.150 nan 0.000 0.443 179 K N -0.203 120.364 120.400 0.279 0.000 2.103 179 K HA -0.058 4.273 4.320 0.017 0.000 0.207 179 K C 1.854 178.554 176.600 0.168 0.000 1.048 179 K CA 1.166 57.583 56.287 0.217 0.000 0.930 179 K CB -0.581 31.997 32.500 0.130 0.000 0.716 179 K HN 0.565 nan 8.250 nan 0.000 0.444 180 L N 0.504 121.847 121.223 0.200 0.000 2.131 180 L HA -0.074 4.276 4.340 0.017 0.000 0.206 180 L C 2.403 179.482 176.870 0.348 0.000 1.087 180 L CA 0.474 55.476 54.840 0.270 0.000 0.767 180 L CB -0.386 41.860 42.059 0.312 0.000 0.917 180 L HN 0.065 nan 8.230 nan 0.000 0.441 181 L N -0.531 120.807 121.223 0.193 0.000 2.042 181 L HA -0.274 4.077 4.340 0.017 0.000 0.210 181 L C 2.699 179.582 176.870 0.021 0.000 1.076 181 L CA 1.514 56.329 54.840 -0.041 0.000 0.749 181 L CB -0.473 41.502 42.059 -0.140 0.000 0.893 181 L HN 0.385 nan 8.230 nan 0.000 0.432 182 Q N -0.742 119.096 119.800 0.063 0.000 2.083 182 Q HA -0.215 4.135 4.340 0.017 0.000 0.198 182 Q C 2.207 178.247 176.000 0.067 0.000 0.969 182 Q CA 1.336 57.173 55.803 0.057 0.000 0.838 182 Q CB -0.021 28.765 28.738 0.081 0.000 0.900 182 Q HN 0.593 nan 8.270 nan 0.000 0.436 183 Q N -0.325 119.532 119.800 0.095 0.000 2.250 183 Q HA 0.022 4.372 4.340 0.017 0.000 0.200 183 Q C 1.950 178.006 176.000 0.093 0.000 0.941 183 Q CA 0.580 56.433 55.803 0.083 0.000 0.872 183 Q CB 0.318 29.103 28.738 0.078 0.000 0.965 183 Q HN 0.214 nan 8.270 nan 0.000 0.480 184 R N -0.233 120.357 120.500 0.149 0.000 2.105 184 R HA 0.152 4.503 4.340 0.017 0.000 0.214 184 R C 1.602 177.990 176.300 0.146 0.000 1.091 184 R CA 0.648 56.850 56.100 0.171 0.000 1.007 184 R CB 0.342 30.814 30.300 0.287 0.000 0.912 184 R HN 0.168 nan 8.270 nan 0.000 0.450 185 L N 0.186 121.479 121.223 0.116 0.000 2.766 185 L HA 0.229 4.579 4.340 0.017 0.000 0.242 185 L C 0.139 177.015 176.870 0.010 0.000 1.136 185 L CA -0.113 54.752 54.840 0.043 0.000 0.933 185 L CB 0.629 42.661 42.059 -0.044 0.000 1.241 185 L HN 0.045 nan 8.230 nan 0.000 0.522 186 S N 0.334 116.046 115.700 0.021 0.000 3.533 186 S HA -0.132 4.348 4.470 0.017 0.000 0.347 186 S C 0.492 175.085 174.600 -0.012 0.000 1.101 186 S CA 0.070 58.275 58.200 0.008 0.000 1.009 186 S CB -1.442 61.763 63.200 0.008 0.000 0.916 186 S HN 0.178 nan 8.310 nan 0.000 0.496 187 V N 2.096 121.995 119.914 -0.026 0.000 2.493 187 V HA 0.003 4.134 4.120 0.017 0.000 0.292 187 V C 1.570 177.643 176.094 -0.034 0.000 1.016 187 V CA 0.813 63.088 62.300 -0.042 0.000 1.097 187 V CB 1.161 32.945 31.823 -0.065 0.000 0.947 187 V HN 0.625 nan 8.190 nan 0.000 0.479 188 S N 3.889 119.562 115.700 -0.045 0.000 2.368 188 S HA -0.007 4.474 4.470 0.017 0.000 0.224 188 S C 0.647 175.208 174.600 -0.065 0.000 1.029 188 S CA 1.108 59.275 58.200 -0.055 0.000 0.988 188 S CB -0.013 63.145 63.200 -0.069 0.000 0.838 188 S HN 0.757 nan 8.310 nan 0.000 0.462 189 K N 0.540 120.894 120.400 -0.078 0.000 2.507 189 K HA 0.559 4.890 4.320 0.017 0.000 0.251 189 K C -1.521 175.113 176.600 0.056 0.000 0.943 189 K CA -0.134 56.117 56.287 -0.060 0.000 0.794 189 K CB 2.078 34.337 32.500 -0.402 0.000 1.188 189 K HN 0.072 nan 8.250 nan 0.000 0.428 190 I N 3.535 124.210 120.570 0.175 0.000 2.465 190 I HA 0.347 4.527 4.170 0.017 0.000 0.291 190 I C -0.716 175.503 176.117 0.170 0.000 1.014 190 I CA -0.959 60.401 61.300 0.100 0.000 1.093 190 I CB 1.768 39.733 38.000 -0.057 0.000 1.267 190 I HN 0.375 nan 8.210 nan 0.000 0.431 191 L N 7.277 128.578 121.223 0.131 0.000 2.282 191 L HA 0.600 4.951 4.340 0.017 0.000 0.288 191 L C -0.958 175.881 176.870 -0.051 0.000 1.033 191 L CA -0.558 54.295 54.840 0.021 0.000 0.807 191 L CB 1.228 43.331 42.059 0.073 0.000 1.209 191 L HN 0.580 nan 8.230 nan 0.000 0.423 192 I N 5.693 126.216 120.570 -0.078 0.000 2.355 192 I HA 0.303 4.484 4.170 0.017 0.000 0.288 192 I C -0.368 175.697 176.117 -0.087 0.000 0.999 192 I CA -0.656 60.622 61.300 -0.037 0.000 1.163 192 I CB 1.905 39.951 38.000 0.076 0.000 1.316 192 I HN 0.243 nan 8.210 nan 0.000 0.454 193 V N 5.087 124.924 119.914 -0.128 0.000 2.427 193 V HA 0.311 4.441 4.120 0.017 0.000 0.286 193 V C -0.352 175.645 176.094 -0.163 0.000 1.034 193 V CA -0.374 61.829 62.300 -0.162 0.000 0.893 193 V CB 1.808 33.570 31.823 -0.101 0.000 0.982 193 V HN 0.630 nan 8.190 nan 0.000 0.452 194 D N 4.511 124.855 120.400 -0.093 0.000 2.462 194 D HA 0.245 4.895 4.640 0.017 0.000 0.245 194 D C -0.065 176.378 176.300 0.239 0.000 1.122 194 D CA -0.653 53.359 54.000 0.020 0.000 0.864 194 D CB 1.231 42.136 40.800 0.176 0.000 1.098 194 D HN 0.592 nan 8.370 nan 0.000 0.541 195 W N 3.399 124.844 121.300 0.241 0.000 3.123 195 W HA 0.379 5.049 4.660 0.016 0.000 0.383 195 W C 0.091 176.833 176.519 0.371 0.000 1.102 195 W CA -0.962 56.622 57.345 0.397 0.000 1.865 195 W CB -0.798 28.982 29.460 0.534 0.000 1.111 195 W HN 0.126 nan 8.180 nan 0.000 0.621 196 D N 1.504 122.200 120.400 0.493 0.000 2.449 196 D HA -0.130 4.520 4.640 0.017 0.000 0.236 196 D C 1.341 177.917 176.300 0.461 0.000 1.149 196 D CA 0.397 54.615 54.000 0.363 0.000 0.878 196 D CB 2.276 43.166 40.800 0.151 0.000 1.198 196 D HN 0.030 nan 8.370 nan 0.000 0.446 197 V N 4.016 124.122 119.914 0.320 0.000 2.867 197 V HA -0.180 3.951 4.120 0.017 0.000 0.260 197 V C 0.256 176.508 176.094 0.264 0.000 1.099 197 V CA 1.528 63.964 62.300 0.226 0.000 1.122 197 V CB -0.608 31.182 31.823 -0.055 0.000 0.708 197 V HN 0.481 nan 8.190 nan 0.000 0.490 198 H N -0.493 118.935 119.070 0.596 0.000 2.467 198 H HA 0.350 4.917 4.556 0.017 0.000 0.331 198 H C 0.291 175.931 175.328 0.521 0.000 1.120 198 H CA -0.545 55.877 56.048 0.624 0.000 1.270 198 H CB 0.439 30.607 29.762 0.676 0.000 1.466 198 H HN 0.354 nan 8.280 nan 0.000 0.504 199 H N 2.008 121.255 119.070 0.295 0.000 3.094 199 H HA -0.028 4.539 4.556 0.017 0.000 0.320 199 H C 0.418 175.762 175.328 0.028 0.000 1.000 199 H CA -0.067 55.924 56.048 -0.094 0.000 1.413 199 H CB 0.515 30.039 29.762 -0.398 0.000 1.405 199 H HN 0.960 nan 8.280 nan 0.000 0.586 200 G N 5.484 114.065 108.800 -0.364 0.000 3.101 200 G HA2 -0.117 3.853 3.960 0.017 0.000 0.272 200 G HA3 -0.117 3.853 3.960 0.017 0.000 0.272 200 G C 1.207 175.705 174.900 -0.670 0.000 0.801 200 G CA -0.343 44.503 45.100 -0.423 0.000 1.978 200 G HN 0.848 nan 8.290 nan 0.000 0.591 201 N N 1.656 120.013 118.700 -0.571 0.000 2.149 201 N HA -0.139 4.612 4.740 0.017 0.000 0.188 201 N C 2.106 177.444 175.510 -0.286 0.000 1.019 201 N CA 1.431 54.269 53.050 -0.354 0.000 0.857 201 N CB -0.509 37.897 38.487 -0.135 0.000 0.997 201 N HN 0.334 nan 8.380 nan 0.000 0.426 202 G N 0.792 109.441 108.800 -0.252 0.000 2.433 202 G HA2 -0.246 3.724 3.960 0.017 0.000 0.216 202 G HA3 -0.246 3.724 3.960 0.017 0.000 0.216 202 G C 1.539 176.282 174.900 -0.262 0.000 1.186 202 G CA 1.742 46.717 45.100 -0.208 0.000 0.779 202 G HN 0.407 nan 8.290 nan 0.000 0.543 203 T N 0.392 114.766 114.554 -0.300 0.000 2.746 203 T HA -0.169 4.192 4.350 0.017 0.000 0.267 203 T C 2.282 176.684 174.700 -0.496 0.000 1.039 203 T CA 1.640 63.533 62.100 -0.344 0.000 1.142 203 T CB -0.272 68.375 68.868 -0.369 0.000 0.866 203 T HN 0.470 nan 8.240 nan 0.000 0.444 204 Q N 0.789 120.179 119.800 -0.682 0.000 2.061 204 Q HA -0.228 4.122 4.340 0.017 0.000 0.204 204 Q C 2.454 178.376 176.000 -0.129 0.000 0.984 204 Q CA 1.653 57.244 55.803 -0.353 0.000 0.846 204 Q CB -0.174 28.500 28.738 -0.106 0.000 0.902 204 Q HN 0.623 nan 8.270 nan 0.000 0.421 205 Q N -0.469 119.199 119.800 -0.220 0.000 2.050 205 Q HA -0.191 4.159 4.340 0.017 0.000 0.202 205 Q C 1.945 177.829 176.000 -0.194 0.000 0.980 205 Q CA 1.504 57.188 55.803 -0.199 0.000 0.840 205 Q CB -0.278 28.330 28.738 -0.216 0.000 0.898 205 Q HN 0.510 nan 8.270 nan 0.000 0.424 206 A N -0.402 122.218 122.820 -0.334 0.000 2.024 206 A HA -0.127 4.204 4.320 0.017 0.000 0.220 206 A C 0.893 178.004 177.584 -0.789 0.000 1.164 206 A CA 1.152 52.815 52.037 -0.624 0.000 0.643 206 A CB -0.265 18.213 19.000 -0.870 0.000 0.806 206 A HN 0.489 nan 8.150 nan 0.000 0.451 207 F N -3.817 116.112 119.950 -0.034 0.000 2.775 207 F HA 0.271 4.808 4.527 0.017 0.000 0.313 207 F C 1.099 176.948 175.800 0.081 0.000 1.121 207 F CA -1.035 56.971 58.000 0.011 0.000 1.206 207 F CB -0.392 38.607 39.000 -0.002 0.000 1.052 207 F HN 0.273 nan 8.300 nan 0.000 0.524 208 Y N 1.034 121.370 120.300 0.061 0.000 2.333 208 Y HA -0.235 4.326 4.550 0.018 0.000 0.290 208 Y C 2.353 178.294 175.900 0.068 0.000 1.144 208 Y CA 1.592 59.732 58.100 0.067 0.000 1.228 208 Y CB 0.310 38.781 38.460 0.019 0.000 0.985 208 Y HN 0.146 nan 8.280 nan 0.000 0.542 209 S N -1.555 114.193 115.700 0.079 0.000 2.557 209 S HA 0.070 4.551 4.470 0.017 0.000 0.223 209 S C -0.274 174.330 174.600 0.005 0.000 0.969 209 S CA -0.327 57.876 58.200 0.004 0.000 0.927 209 S CB 0.107 63.324 63.200 0.027 0.000 0.806 209 S HN 0.263 nan 8.310 nan 0.000 0.489 210 D N 2.599 123.024 120.400 0.042 0.000 2.414 210 D HA 0.378 5.028 4.640 0.017 0.000 0.232 210 D C -1.983 174.267 176.300 -0.084 0.000 1.070 210 D CA -2.284 51.730 54.000 0.024 0.000 0.839 210 D CB 2.188 43.077 40.800 0.148 0.000 1.079 210 D HN 0.027 nan 8.370 nan 0.000 0.521 211 P HA -0.008 nan 4.420 nan 0.000 0.249 211 P C 0.777 177.691 177.300 -0.643 0.000 1.229 211 P CA 0.266 62.874 63.100 -0.820 0.000 0.788 211 P CB 0.190 31.383 31.700 -0.845 0.000 1.072 212 S N -1.060 114.507 115.700 -0.222 0.000 2.558 212 S HA 0.116 4.597 4.470 0.017 0.000 0.217 212 S C 0.708 175.355 174.600 0.078 0.000 0.975 212 S CA -0.119 58.054 58.200 -0.045 0.000 0.912 212 S CB -0.737 62.442 63.200 -0.035 0.000 0.776 212 S HN 0.076 nan 8.310 nan 0.000 0.526 213 V N 0.933 120.835 119.914 -0.020 0.000 2.577 213 V HA 0.726 4.856 4.120 0.017 0.000 0.303 213 V C -1.113 174.893 176.094 -0.146 0.000 1.042 213 V CA -1.222 61.019 62.300 -0.099 0.000 0.872 213 V CB 1.607 33.163 31.823 -0.445 0.000 0.998 213 V HN 0.315 nan 8.190 nan 0.000 0.423 214 L N 7.509 128.528 121.223 -0.339 0.000 2.260 214 L HA 0.541 4.891 4.340 0.017 0.000 0.289 214 L C -0.941 175.832 176.870 -0.161 0.000 1.057 214 L CA -0.194 54.413 54.840 -0.389 0.000 0.811 214 L CB 0.807 42.221 42.059 -1.075 0.000 1.184 214 L HN 0.818 nan 8.230 nan 0.000 0.429 215 Y N 6.401 126.626 120.300 -0.126 0.000 2.335 215 Y HA 0.631 5.191 4.550 0.017 0.000 0.339 215 Y C -0.717 175.149 175.900 -0.057 0.000 0.987 215 Y CA -0.804 57.260 58.100 -0.061 0.000 1.140 215 Y CB 1.079 39.575 38.460 0.060 0.000 1.173 215 Y HN 0.596 nan 8.280 nan 0.000 0.486 216 M N 6.165 125.361 119.600 -0.672 0.000 2.142 216 M HA 0.260 4.751 4.480 0.017 0.000 0.299 216 M C -0.835 175.087 176.300 -0.630 0.000 0.960 216 M CA -0.548 54.413 55.300 -0.564 0.000 0.920 216 M CB 1.899 34.257 32.600 -0.404 0.000 1.541 216 M HN 0.539 nan 8.290 nan 0.000 0.429 217 S N 3.733 119.161 115.700 -0.454 0.000 2.454 217 S HA 0.763 5.243 4.470 0.017 0.000 0.306 217 S C -1.056 173.638 174.600 0.157 0.000 1.100 217 S CA -0.642 57.521 58.200 -0.061 0.000 1.087 217 S CB 0.702 64.039 63.200 0.229 0.000 1.019 217 S HN 0.602 nan 8.310 nan 0.000 0.480 218 L N 7.380 128.767 121.223 0.273 0.000 2.282 218 L HA 0.631 4.981 4.340 0.017 0.000 0.288 218 L C 0.200 177.382 176.870 0.520 0.000 1.033 218 L CA -0.275 54.719 54.840 0.257 0.000 0.807 218 L CB 1.179 43.446 42.059 0.346 0.000 1.209 218 L HN 0.753 nan 8.230 nan 0.000 0.423 219 H N 1.816 121.135 119.070 0.415 0.000 3.037 219 H HA 0.357 4.924 4.556 0.017 0.000 0.336 219 H C -1.157 174.493 175.328 0.537 0.000 1.323 219 H CA -1.162 55.186 56.048 0.500 0.000 1.159 219 H CB 1.188 31.234 29.762 0.474 0.000 1.882 219 H HN 0.513 nan 8.280 nan 0.000 0.535 220 R N 1.421 122.214 120.500 0.488 0.000 2.370 220 R HA 0.076 4.426 4.340 0.017 0.000 0.309 220 R C -0.633 175.955 176.300 0.480 0.000 1.059 220 R CA 0.192 56.437 56.100 0.242 0.000 0.981 220 R CB 0.123 30.060 30.300 -0.606 0.000 0.972 220 R HN 0.732 nan 8.270 nan 0.000 0.437 221 Y N 2.828 123.296 120.300 0.280 0.000 2.736 221 Y HA 0.088 4.648 4.550 0.017 0.000 0.272 221 Y C -0.089 175.943 175.900 0.220 0.000 1.118 221 Y CA 0.001 58.285 58.100 0.307 0.000 1.248 221 Y CB 0.873 39.460 38.460 0.211 0.000 1.437 221 Y HN 0.713 nan 8.280 nan 0.000 0.481 222 D N 2.587 123.053 120.400 0.111 0.000 2.704 222 D HA -0.264 4.386 4.640 0.017 0.000 0.232 222 D C -0.524 175.664 176.300 -0.186 0.000 1.183 222 D CA 1.916 55.920 54.000 0.007 0.000 0.647 222 D CB -1.753 39.066 40.800 0.031 0.000 1.013 222 D HN 0.678 nan 8.370 nan 0.000 0.415 223 D N -1.134 119.094 120.400 -0.287 0.000 2.708 223 D HA -0.152 4.499 4.640 0.017 0.000 0.236 223 D C 1.214 177.206 176.300 -0.513 0.000 1.146 223 D CA 2.239 56.057 54.000 -0.304 0.000 0.662 223 D CB -0.954 39.828 40.800 -0.028 0.000 1.059 223 D HN 0.781 nan 8.370 nan 0.000 0.428 224 G N -0.635 107.509 108.800 -1.093 0.000 2.157 224 G HA2 -0.320 3.650 3.960 0.017 0.000 0.239 224 G HA3 -0.320 3.650 3.960 0.017 0.000 0.239 224 G C 0.540 175.306 174.900 -0.222 0.000 0.982 224 G CA 0.131 44.909 45.100 -0.536 0.000 0.650 224 G HN 0.441 nan 8.290 nan 0.000 0.527 225 N N -0.324 118.279 118.700 -0.162 0.000 2.321 225 N HA 0.365 5.115 4.740 0.017 0.000 0.242 225 N C -0.890 174.719 175.510 0.166 0.000 1.141 225 N CA 0.102 53.153 53.050 0.003 0.000 0.864 225 N CB 0.415 38.909 38.487 0.012 0.000 1.100 225 N HN 0.366 nan 8.380 nan 0.000 0.510 226 F N 0.364 120.310 119.950 -0.008 0.000 2.581 226 F HA 0.354 4.892 4.527 0.018 0.000 0.311 226 F C -0.550 175.351 175.800 0.169 0.000 1.113 226 F CA -1.492 56.574 58.000 0.110 0.000 0.935 226 F CB 1.018 40.099 39.000 0.135 0.000 1.232 226 F HN -0.142 nan 8.300 nan 0.000 0.445 227 F N 7.948 127.583 119.950 -0.525 0.000 2.635 227 F HA 0.180 4.719 4.527 0.021 0.000 0.379 227 F C -1.387 174.361 175.800 -0.087 0.000 1.094 227 F CA -0.775 57.017 58.000 -0.348 0.000 1.300 227 F CB 0.789 39.489 39.000 -0.500 0.000 1.035 227 F HN 0.335 nan 8.300 nan 0.000 0.581 228 P HA 0.177 nan 4.420 nan 0.000 0.255 228 P C 0.680 177.679 177.300 -0.501 0.000 1.248 228 P CA 1.143 63.457 63.100 -1.311 0.000 0.807 228 P CB 0.434 31.351 31.700 -1.306 0.000 1.150 229 G N 0.057 108.746 108.800 -0.184 0.000 2.176 229 G HA2 -0.216 3.754 3.960 0.017 0.000 0.232 229 G HA3 -0.216 3.754 3.960 0.017 0.000 0.232 229 G C 0.306 175.237 174.900 0.051 0.000 0.986 229 G CA 0.265 45.329 45.100 -0.059 0.000 0.643 229 G HN 0.622 nan 8.290 nan 0.000 0.522 230 S N -1.008 114.726 115.700 0.057 0.000 2.758 230 S HA 0.778 5.258 4.470 0.017 0.000 0.292 230 S C 1.122 175.618 174.600 -0.173 0.000 1.131 230 S CA 0.249 58.473 58.200 0.040 0.000 0.997 230 S CB 1.906 65.143 63.200 0.061 0.000 1.111 230 S HN 2.194 nan 8.310 nan 0.000 0.552 231 G N -0.629 107.846 108.800 -0.542 0.000 2.270 231 G HA2 0.240 4.210 3.960 0.017 0.000 0.224 231 G HA3 0.240 4.210 3.960 0.017 0.000 0.224 231 G C 0.168 174.708 174.900 -0.599 0.000 1.079 231 G CA -0.293 44.203 45.100 -1.007 0.000 0.807 231 G HN 1.376 nan 8.290 nan 0.000 0.492 232 A N 0.533 123.027 122.820 -0.543 0.000 2.445 232 A HA 0.715 5.045 4.320 0.017 0.000 0.242 232 A C 0.162 177.555 177.584 -0.318 0.000 1.075 232 A CA -0.337 51.306 52.037 -0.656 0.000 0.777 232 A CB 0.529 19.415 19.000 -0.190 0.000 1.013 232 A HN 0.169 nan 8.150 nan 0.000 0.493 233 P HA -0.162 nan 4.420 nan 0.000 0.218 233 P C 0.462 177.761 177.300 -0.000 0.000 1.148 233 P CA 1.381 64.421 63.100 -0.101 0.000 0.822 233 P CB 0.049 31.692 31.700 -0.095 0.000 0.784 234 D N 0.305 120.698 120.400 -0.013 0.000 2.203 234 D HA -0.150 4.500 4.640 0.017 0.000 0.199 234 D C 0.508 176.846 176.300 0.063 0.000 0.997 234 D CA 1.020 55.034 54.000 0.023 0.000 0.863 234 D CB -0.605 40.211 40.800 0.027 0.000 0.928 234 D HN 0.362 nan 8.370 nan 0.000 0.458 235 E N -0.041 120.215 120.200 0.093 0.000 1.944 235 E HA 0.111 4.472 4.350 0.017 0.000 0.272 235 E C 0.915 177.671 176.600 0.259 0.000 1.195 235 E CA -0.254 56.279 56.400 0.221 0.000 0.926 235 E CB 0.898 30.712 29.700 0.191 0.000 1.051 235 E HN 0.094 nan 8.360 nan 0.000 0.404 236 V N 0.506 120.493 119.914 0.120 0.000 3.578 236 V HA 0.512 4.642 4.120 0.017 0.000 0.290 236 V C 0.728 176.685 176.094 -0.228 0.000 1.376 236 V CA 0.341 62.624 62.300 -0.027 0.000 1.083 236 V CB -0.134 31.533 31.823 -0.259 0.000 0.911 236 V HN 0.629 nan 8.190 nan 0.000 0.433 237 G N 0.501 108.978 108.800 -0.537 0.000 2.371 237 G HA2 0.347 4.317 3.960 0.017 0.000 0.663 237 G HA3 0.347 4.317 3.960 0.017 0.000 0.663 237 G C -0.441 174.003 174.900 -0.760 0.000 1.311 237 G CA -0.013 44.416 45.100 -1.117 0.000 0.985 237 G HN 1.319 nan 8.290 nan 0.000 0.566 238 T N -2.120 112.097 114.554 -0.561 0.000 2.906 238 T HA 0.932 5.293 4.350 0.017 0.000 0.295 238 T C 1.284 175.922 174.700 -0.103 0.000 1.075 238 T CA 0.746 62.742 62.100 -0.173 0.000 1.005 238 T CB 1.491 70.365 68.868 0.009 0.000 1.136 238 T HN 2.833 nan 8.240 nan 0.000 0.498 239 G N 2.284 111.058 108.800 -0.043 0.000 2.596 239 G HA2 -0.207 3.764 3.960 0.017 0.000 0.295 239 G HA3 -0.207 3.764 3.960 0.017 0.000 0.295 239 G C -1.440 173.447 174.900 -0.022 0.000 1.240 239 G CA 0.115 45.202 45.100 -0.022 0.000 0.985 239 G HN 0.840 nan 8.290 nan 0.000 0.555 240 P HA 0.081 nan 4.420 nan 0.000 0.234 240 P C 1.539 178.847 177.300 0.013 0.000 1.167 240 P CA 1.861 64.960 63.100 -0.001 0.000 0.763 240 P CB -0.459 31.231 31.700 -0.017 0.000 0.835 241 G N 0.060 108.852 108.800 -0.013 0.000 2.920 241 G HA2 0.018 3.988 3.960 0.017 0.000 0.208 241 G HA3 0.018 3.988 3.960 0.017 0.000 0.208 241 G C 0.465 175.389 174.900 0.039 0.000 1.159 241 G CA -0.118 44.997 45.100 0.025 0.000 0.784 241 G HN 0.147 nan 8.290 nan 0.000 0.535 242 V N 1.035 120.902 119.914 -0.079 0.000 2.509 242 V HA 0.382 4.513 4.120 0.017 0.000 0.297 242 V C 1.606 177.424 176.094 -0.459 0.000 1.014 242 V CA 1.771 63.906 62.300 -0.276 0.000 1.127 242 V CB 0.397 32.091 31.823 -0.215 0.000 0.925 242 V HN 0.726 nan 8.190 nan 0.000 0.480 243 G N 4.792 113.129 108.800 -0.771 0.000 2.232 243 G HA2 -0.260 3.711 3.960 0.017 0.000 0.226 243 G HA3 -0.260 3.711 3.960 0.017 0.000 0.226 243 G C 0.228 174.906 174.900 -0.370 0.000 0.996 243 G CA 0.200 44.758 45.100 -0.903 0.000 0.626 243 G HN 0.636 nan 8.290 nan 0.000 0.509 244 F N 1.743 121.683 119.950 -0.016 0.000 2.647 244 F HA 0.430 4.968 4.527 0.017 0.000 0.300 244 F C 0.879 176.712 175.800 0.056 0.000 1.106 244 F CA -0.381 57.670 58.000 0.085 0.000 1.313 244 F CB 0.660 39.664 39.000 0.008 0.000 1.007 244 F HN 0.123 nan 8.300 nan 0.000 0.536 245 N N 1.201 120.021 118.700 0.200 0.000 2.483 245 N HA 0.352 5.102 4.740 0.017 0.000 0.267 245 N C -1.667 173.963 175.510 0.200 0.000 0.998 245 N CA 0.004 53.203 53.050 0.248 0.000 0.918 245 N CB 1.929 40.606 38.487 0.316 0.000 1.215 245 N HN -0.173 nan 8.380 nan 0.000 0.500 246 V N 3.747 123.668 119.914 0.011 0.000 2.350 246 V HA 0.313 4.444 4.120 0.017 0.000 0.285 246 V C -0.203 175.838 176.094 -0.088 0.000 1.014 246 V CA -0.840 61.348 62.300 -0.187 0.000 0.831 246 V CB 0.866 32.370 31.823 -0.530 0.000 1.000 246 V HN 0.586 nan 8.190 nan 0.000 0.433 247 N N 4.423 123.135 118.700 0.021 0.000 2.558 247 N HA 0.309 5.059 4.740 0.017 0.000 0.233 247 N C 0.017 175.424 175.510 -0.172 0.000 1.038 247 N CA -0.594 52.480 53.050 0.039 0.000 0.934 247 N CB 0.857 39.396 38.487 0.086 0.000 1.175 247 N HN 0.634 nan 8.380 nan 0.000 0.512 248 M N 3.461 122.900 119.600 -0.269 0.000 3.254 248 M HA 0.227 4.717 4.480 0.017 0.000 0.257 248 M C -0.508 175.359 176.300 -0.722 0.000 1.490 248 M CA -0.634 54.384 55.300 -0.470 0.000 1.620 248 M CB -0.803 31.530 32.600 -0.445 0.000 1.157 248 M HN 0.367 nan 8.290 nan 0.000 0.541 249 A N 4.114 126.536 122.820 -0.663 0.000 2.302 249 A HA 0.521 4.852 4.320 0.017 0.000 0.295 249 A C -0.850 176.492 177.584 -0.402 0.000 1.235 249 A CA -0.451 51.194 52.037 -0.654 0.000 0.876 249 A CB -0.310 18.382 19.000 -0.513 0.000 1.133 249 A HN 0.680 nan 8.150 nan 0.000 0.533 250 F N 1.980 121.889 119.950 -0.068 0.000 2.410 250 F HA 0.437 4.974 4.527 0.017 0.000 0.348 250 F C 1.012 176.893 175.800 0.135 0.000 1.106 250 F CA 0.583 58.606 58.000 0.039 0.000 1.163 250 F CB 1.763 40.818 39.000 0.092 0.000 1.129 250 F HN 0.481 nan 8.300 nan 0.000 0.516 251 T N 1.026 115.751 114.554 0.285 0.000 2.906 251 T HA 0.622 4.982 4.350 0.017 0.000 0.295 251 T C 0.441 175.237 174.700 0.160 0.000 1.075 251 T CA -0.179 62.050 62.100 0.216 0.000 1.005 251 T CB 1.766 70.752 68.868 0.197 0.000 1.136 251 T HN 0.841 nan 8.240 nan 0.000 0.498 252 G N 0.171 109.041 108.800 0.117 0.000 2.205 252 G HA2 0.302 4.273 3.960 0.017 0.000 0.180 252 G HA3 0.302 4.273 3.960 0.017 0.000 0.180 252 G C 0.753 175.698 174.900 0.075 0.000 1.004 252 G CA 0.353 45.503 45.100 0.085 0.000 0.670 252 G HN 1.725 nan 8.290 nan 0.000 0.496 253 G N -0.191 108.662 108.800 0.089 0.000 2.547 253 G HA2 -0.131 3.839 3.960 0.017 0.000 0.271 253 G HA3 -0.131 3.839 3.960 0.017 0.000 0.271 253 G C 0.330 175.285 174.900 0.093 0.000 1.209 253 G CA 0.160 45.307 45.100 0.078 0.000 0.959 253 G HN 1.262 nan 8.290 nan 0.000 0.563 254 L N 0.927 122.195 121.223 0.074 0.000 3.047 254 L HA 0.443 4.793 4.340 0.017 0.000 0.242 254 L C -0.208 176.685 176.870 0.039 0.000 1.315 254 L CA -0.027 54.856 54.840 0.072 0.000 1.042 254 L CB 0.648 42.758 42.059 0.084 0.000 1.420 254 L HN 0.467 nan 8.230 nan 0.000 0.517 255 D N 1.783 122.199 120.400 0.026 0.000 2.513 255 D HA 0.279 4.930 4.640 0.017 0.000 0.295 255 D C -2.319 173.982 176.300 0.001 0.000 1.202 255 D CA -1.282 52.728 54.000 0.015 0.000 0.849 255 D CB 1.389 42.203 40.800 0.022 0.000 1.116 255 D HN 0.069 nan 8.370 nan 0.000 0.502 256 P HA 0.537 nan 4.420 nan 0.000 0.287 256 P C -2.828 174.445 177.300 -0.045 0.000 1.296 256 P CA -1.791 61.296 63.100 -0.021 0.000 0.811 256 P CB 0.363 32.043 31.700 -0.032 0.000 1.211 257 P HA 0.085 nan 4.420 nan 0.000 0.268 257 P C 0.058 177.197 177.300 -0.268 0.000 1.208 257 P CA 0.343 63.404 63.100 -0.064 0.000 0.777 257 P CB 0.043 31.752 31.700 0.015 0.000 0.875 258 M N 1.510 120.704 119.600 -0.676 0.000 2.238 258 M HA 0.404 4.894 4.480 0.017 0.000 0.347 258 M C 0.998 176.993 176.300 -0.508 0.000 1.173 258 M CA 0.427 55.228 55.300 -0.832 0.000 1.147 258 M CB -0.207 31.435 32.600 -1.596 0.000 1.547 258 M HN 0.527 nan 8.290 nan 0.000 0.455 259 G N 1.474 110.082 108.800 -0.320 0.000 3.058 259 G HA2 0.408 4.379 3.960 0.017 0.000 0.282 259 G HA3 0.408 4.379 3.960 0.017 0.000 0.282 259 G C -0.067 174.719 174.900 -0.190 0.000 1.248 259 G CA -0.412 44.552 45.100 -0.227 0.000 0.822 259 G HN 0.505 nan 8.290 nan 0.000 0.579 260 D N 0.171 120.464 120.400 -0.178 0.000 2.092 260 D HA -0.105 4.545 4.640 0.017 0.000 0.193 260 D C 2.714 178.945 176.300 -0.114 0.000 0.994 260 D CA 1.848 55.742 54.000 -0.178 0.000 0.828 260 D CB -0.498 40.199 40.800 -0.173 0.000 0.963 260 D HN 0.394 nan 8.370 nan 0.000 0.450 261 A N 0.730 123.491 122.820 -0.099 0.000 1.940 261 A HA -0.232 4.098 4.320 0.017 0.000 0.219 261 A C 2.085 179.647 177.584 -0.036 0.000 1.176 261 A CA 1.826 53.820 52.037 -0.071 0.000 0.631 261 A CB -0.494 18.465 19.000 -0.069 0.000 0.814 261 A HN 0.116 nan 8.150 nan 0.000 0.446 262 E N -1.208 118.965 120.200 -0.045 0.000 2.072 262 E HA -0.104 4.257 4.350 0.017 0.000 0.190 262 E C 1.729 178.369 176.600 0.067 0.000 0.982 262 E CA 1.347 57.729 56.400 -0.029 0.000 0.803 262 E CB -0.453 29.133 29.700 -0.190 0.000 0.755 262 E HN 0.799 nan 8.360 nan 0.000 0.453 263 Y N 0.276 120.508 120.300 -0.114 0.000 2.242 263 Y HA -0.106 4.454 4.550 0.018 0.000 0.291 263 Y C 2.009 177.920 175.900 0.019 0.000 1.137 263 Y CA 0.670 58.770 58.100 -0.001 0.000 1.181 263 Y CB -0.025 38.336 38.460 -0.165 0.000 0.989 263 Y HN -0.014 nan 8.280 nan 0.000 0.527 264 L N -0.873 120.384 121.223 0.056 0.000 2.017 264 L HA -0.265 4.085 4.340 0.017 0.000 0.208 264 L C 2.706 179.624 176.870 0.079 0.000 1.073 264 L CA 1.149 55.991 54.840 0.003 0.000 0.745 264 L CB -0.799 41.217 42.059 -0.073 0.000 0.894 264 L HN 0.214 nan 8.230 nan 0.000 0.432 265 A N -0.081 122.775 122.820 0.061 0.000 1.933 265 A HA -0.185 4.145 4.320 0.017 0.000 0.218 265 A C 2.510 180.141 177.584 0.079 0.000 1.175 265 A CA 1.761 53.833 52.037 0.058 0.000 0.628 265 A CB -0.694 18.328 19.000 0.036 0.000 0.814 265 A HN 0.419 nan 8.150 nan 0.000 0.444 266 A N -1.406 121.485 122.820 0.119 0.000 1.930 266 A HA 0.032 4.362 4.320 0.017 0.000 0.217 266 A C 1.923 179.566 177.584 0.099 0.000 1.175 266 A CA 1.434 53.517 52.037 0.077 0.000 0.627 266 A CB -0.659 18.389 19.000 0.081 0.000 0.815 266 A HN 0.434 nan 8.150 nan 0.000 0.443 267 F N -0.172 119.768 119.950 -0.017 0.000 2.146 267 F HA -0.070 4.467 4.527 0.017 0.000 0.298 267 F C 2.427 178.215 175.800 -0.020 0.000 1.096 267 F CA 1.601 59.599 58.000 -0.005 0.000 1.275 267 F CB -0.349 38.672 39.000 0.034 0.000 1.008 267 F HN 0.196 nan 8.300 nan 0.000 0.480 268 R N -0.168 120.426 120.500 0.157 0.000 2.081 268 R HA -0.158 4.192 4.340 0.017 0.000 0.235 268 R C 2.135 178.441 176.300 0.010 0.000 1.131 268 R CA 2.146 58.289 56.100 0.071 0.000 0.960 268 R CB -0.424 29.909 30.300 0.055 0.000 0.856 268 R HN 0.410 nan 8.270 nan 0.000 0.436 269 T N -3.731 110.816 114.554 -0.011 0.000 3.040 269 T HA 0.143 4.504 4.350 0.017 0.000 0.252 269 T C 1.531 176.173 174.700 -0.095 0.000 1.064 269 T CA 0.440 62.514 62.100 -0.043 0.000 1.110 269 T CB 0.587 69.435 68.868 -0.032 0.000 0.921 269 T HN 0.054 nan 8.240 nan 0.000 0.480 270 V N 0.292 120.121 119.914 -0.142 0.000 2.950 270 V HA 0.188 4.319 4.120 0.017 0.000 0.231 270 V C 2.628 178.529 176.094 -0.321 0.000 1.205 270 V CA 0.352 62.513 62.300 -0.231 0.000 1.239 270 V CB 0.140 31.813 31.823 -0.250 0.000 1.050 270 V HN 0.256 nan 8.190 nan 0.000 0.498 271 V N 0.325 120.021 119.914 -0.363 0.000 2.244 271 V HA -0.242 3.889 4.120 0.017 0.000 0.244 271 V C 2.562 178.407 176.094 -0.415 0.000 1.042 271 V CA 2.080 64.067 62.300 -0.521 0.000 1.006 271 V CB -0.598 30.648 31.823 -0.961 0.000 0.641 271 V HN 0.375 nan 8.190 nan 0.000 0.446 272 M N -0.696 118.725 119.600 -0.298 0.000 2.132 272 M HA -0.030 4.460 4.480 0.017 0.000 0.263 272 M C 0.121 176.345 176.300 -0.127 0.000 1.065 272 M CA 1.770 56.978 55.300 -0.153 0.000 1.122 272 M CB -2.529 30.059 32.600 -0.021 0.000 1.365 272 M HN 0.275 nan 8.290 nan 0.000 0.411 273 P HA -0.080 nan 4.420 nan 0.000 0.215 273 P C 1.826 179.022 177.300 -0.173 0.000 1.157 273 P CA 1.262 64.296 63.100 -0.109 0.000 0.868 273 P CB -0.103 31.541 31.700 -0.094 0.000 0.788 274 I N -0.683 119.676 120.570 -0.353 0.000 2.202 274 I HA -0.222 3.958 4.170 0.017 0.000 0.242 274 I C 2.360 178.193 176.117 -0.473 0.000 1.091 274 I CA 1.474 62.371 61.300 -0.670 0.000 1.368 274 I CB -0.864 36.477 38.000 -1.098 0.000 1.058 274 I HN -0.102 nan 8.210 nan 0.000 0.410 275 A N 0.081 122.707 122.820 -0.322 0.000 1.933 275 A HA -0.192 4.139 4.320 0.017 0.000 0.218 275 A C 2.477 180.080 177.584 0.032 0.000 1.175 275 A CA 2.187 54.153 52.037 -0.119 0.000 0.628 275 A CB -0.681 18.238 19.000 -0.135 0.000 0.814 275 A HN 0.387 nan 8.150 nan 0.000 0.444 276 S N -0.879 114.816 115.700 -0.008 0.000 2.368 276 S HA -0.152 4.329 4.470 0.017 0.000 0.224 276 S C 1.951 176.603 174.600 0.086 0.000 1.029 276 S CA 1.349 59.573 58.200 0.039 0.000 0.988 276 S CB -0.221 62.991 63.200 0.020 0.000 0.838 276 S HN 0.755 nan 8.310 nan 0.000 0.462 277 E N 0.254 120.519 120.200 0.108 0.000 2.051 277 E HA -0.167 4.193 4.350 0.017 0.000 0.192 277 E C 1.835 178.629 176.600 0.324 0.000 0.991 277 E CA 0.971 57.500 56.400 0.214 0.000 0.799 277 E CB -0.215 29.670 29.700 0.308 0.000 0.748 277 E HN 0.452 nan 8.360 nan 0.000 0.449 278 F N 1.216 121.308 119.950 0.237 0.000 2.091 278 F HA -0.137 4.400 4.527 0.017 0.000 0.299 278 F C 1.009 176.908 175.800 0.164 0.000 1.103 278 F CA 1.681 59.860 58.000 0.299 0.000 1.228 278 F CB -0.387 38.758 39.000 0.241 0.000 0.984 278 F HN 0.120 nan 8.300 nan 0.000 0.477 279 A N -0.073 122.802 122.820 0.092 0.000 2.546 279 A HA -0.159 4.171 4.320 0.017 0.000 0.295 279 A C -2.217 175.279 177.584 -0.146 0.000 1.455 279 A CA 0.346 52.367 52.037 -0.027 0.000 0.730 279 A CB -2.811 16.164 19.000 -0.042 0.000 1.111 279 A HN 0.367 nan 8.150 nan 0.000 0.411 280 P HA 0.253 nan 4.420 nan 0.000 0.272 280 P C 0.185 177.470 177.300 -0.025 0.000 1.230 280 P CA -0.044 63.044 63.100 -0.020 0.000 0.788 280 P CB 0.679 32.512 31.700 0.222 0.000 0.949 281 D N -0.192 120.186 120.400 -0.038 0.000 2.240 281 D HA 0.057 4.707 4.640 0.017 0.000 0.206 281 D C 0.449 176.743 176.300 -0.010 0.000 0.963 281 D CA 1.096 55.078 54.000 -0.029 0.000 0.863 281 D CB 0.385 41.156 40.800 -0.048 0.000 0.973 281 D HN 0.122 nan 8.370 nan 0.000 0.501 282 V N 0.872 120.785 119.914 -0.002 0.000 2.925 282 V HA 0.336 4.466 4.120 0.017 0.000 0.311 282 V C -0.354 175.747 176.094 0.012 0.000 1.104 282 V CA -0.898 61.399 62.300 -0.006 0.000 0.954 282 V CB 3.074 34.873 31.823 -0.041 0.000 1.022 282 V HN -0.278 nan 8.190 nan 0.000 0.427 283 V N 4.843 124.762 119.914 0.008 0.000 2.495 283 V HA 0.562 4.692 4.120 0.017 0.000 0.298 283 V C -0.484 175.593 176.094 -0.028 0.000 1.031 283 V CA -0.489 61.812 62.300 0.002 0.000 0.871 283 V CB 1.679 33.515 31.823 0.021 0.000 0.988 283 V HN 0.625 nan 8.190 nan 0.000 0.432 284 L N 4.937 126.128 121.223 -0.053 0.000 2.346 284 L HA 0.716 5.066 4.340 0.017 0.000 0.276 284 L C -0.830 175.961 176.870 -0.132 0.000 1.006 284 L CA -0.882 53.910 54.840 -0.080 0.000 0.817 284 L CB 2.148 44.169 42.059 -0.064 0.000 1.272 284 L HN 0.342 nan 8.230 nan 0.000 0.421 285 V N 1.316 121.106 119.914 -0.208 0.000 2.409 285 V HA 0.224 4.354 4.120 0.017 0.000 0.291 285 V C 0.260 176.120 176.094 -0.391 0.000 1.020 285 V CA -0.478 61.598 62.300 -0.373 0.000 0.848 285 V CB 1.670 33.141 31.823 -0.585 0.000 0.990 285 V HN 0.771 nan 8.190 nan 0.000 0.430 286 S N 3.112 118.608 115.700 -0.339 0.000 2.686 286 S HA 0.064 4.544 4.470 0.017 0.000 0.324 286 S C 0.699 174.991 174.600 -0.514 0.000 1.172 286 S CA 0.167 58.165 58.200 -0.336 0.000 1.127 286 S CB 0.213 63.305 63.200 -0.179 0.000 1.338 286 S HN 0.782 nan 8.310 nan 0.000 0.547 287 S N 4.088 119.456 115.700 -0.553 0.000 3.315 287 S HA 0.431 4.911 4.470 0.017 0.000 0.195 287 S C 0.647 174.894 174.600 -0.589 0.000 1.394 287 S CA -0.832 57.013 58.200 -0.592 0.000 0.983 287 S CB -0.485 62.459 63.200 -0.426 0.000 1.370 287 S HN 0.746 nan 8.310 nan 0.000 0.491 288 G N 1.399 109.998 108.800 -0.336 0.000 2.444 288 G HA2 0.490 4.461 3.960 0.017 0.000 0.268 288 G HA3 0.490 4.461 3.960 0.017 0.000 0.268 288 G C -0.167 174.527 174.900 -0.343 0.000 1.203 288 G CA -0.574 44.345 45.100 -0.301 0.000 0.835 288 G HN 0.700 nan 8.290 nan 0.000 0.543 289 F N -0.072 119.862 119.950 -0.027 0.000 2.735 289 F HA 0.137 4.674 4.527 0.015 0.000 0.304 289 F C 1.240 176.907 175.800 -0.222 0.000 1.119 289 F CA -0.628 57.233 58.000 -0.232 0.000 1.280 289 F CB 0.930 39.798 39.000 -0.219 0.000 0.994 289 F HN 0.480 nan 8.300 nan 0.000 0.520 290 D N 0.319 120.645 120.400 -0.123 0.000 2.371 290 D HA -0.087 4.564 4.640 0.017 0.000 0.221 290 D C 1.790 177.933 176.300 -0.263 0.000 0.986 290 D CA 0.588 54.270 54.000 -0.530 0.000 0.899 290 D CB -0.233 40.440 40.800 -0.212 0.000 0.902 290 D HN 0.228 nan 8.370 nan 0.000 0.530 291 A N 0.516 123.354 122.820 0.028 0.000 2.169 291 A HA 0.174 4.504 4.320 0.017 0.000 0.212 291 A C 1.223 178.918 177.584 0.185 0.000 1.153 291 A CA 0.291 52.411 52.037 0.138 0.000 0.756 291 A CB -0.354 18.759 19.000 0.189 0.000 0.813 291 A HN 0.257 nan 8.150 nan 0.000 0.471 292 V N 0.058 120.112 119.914 0.234 0.000 2.881 292 V HA 0.254 4.384 4.120 0.017 0.000 0.303 292 V C 0.219 176.493 176.094 0.300 0.000 1.070 292 V CA -0.687 61.768 62.300 0.259 0.000 1.074 292 V CB 0.970 32.925 31.823 0.219 0.000 1.012 292 V HN 0.548 nan 8.190 nan 0.000 0.482 293 E N 3.204 123.505 120.200 0.168 0.000 2.452 293 E HA 0.383 4.743 4.350 0.017 0.000 0.261 293 E C 0.931 177.586 176.600 0.090 0.000 0.987 293 E CA 1.020 57.492 56.400 0.121 0.000 0.926 293 E CB 0.155 29.887 29.700 0.054 0.000 0.934 293 E HN 1.541 nan 8.360 nan 0.000 0.452 294 G N 3.900 112.725 108.800 0.043 0.000 2.159 294 G HA2 -0.188 3.783 3.960 0.017 0.000 0.170 294 G HA3 -0.188 3.783 3.960 0.017 0.000 0.170 294 G C -0.545 174.200 174.900 -0.259 0.000 1.007 294 G CA -0.067 44.970 45.100 -0.106 0.000 0.672 294 G HN 0.695 nan 8.290 nan 0.000 0.507 295 H N 1.036 120.170 119.070 0.107 0.000 2.530 295 H HA 0.442 5.008 4.556 0.016 0.000 0.246 295 H C -2.530 172.869 175.328 0.117 0.000 1.346 295 H CA -1.622 54.505 56.048 0.131 0.000 1.424 295 H CB 1.168 31.020 29.762 0.150 0.000 1.445 295 H HN 0.124 nan 8.280 nan 0.000 0.511 296 P HA -0.091 nan 4.420 nan 0.000 0.262 296 P C 0.963 178.358 177.300 0.160 0.000 1.182 296 P CA 0.519 63.699 63.100 0.134 0.000 0.761 296 P CB 0.765 32.523 31.700 0.096 0.000 0.795 297 T N 3.424 118.064 114.554 0.143 0.000 7.810 297 T HA -0.234 4.127 4.350 0.017 0.000 0.288 297 T C -0.520 174.305 174.700 0.207 0.000 1.200 297 T CA 2.476 64.662 62.100 0.144 0.000 2.037 297 T CB -2.421 66.513 68.868 0.109 0.000 2.365 297 T HN 0.587 nan 8.240 nan 0.000 1.029 298 P HA 0.251 nan 4.420 nan 0.000 0.220 298 P C 1.661 179.139 177.300 0.296 0.000 1.154 298 P CA 0.372 63.619 63.100 0.246 0.000 0.837 298 P CB -0.167 31.610 31.700 0.128 0.000 0.815 299 L N -0.346 121.027 121.223 0.250 0.000 2.044 299 L HA 0.173 4.523 4.340 0.017 0.000 0.205 299 L C 1.758 178.885 176.870 0.429 0.000 1.075 299 L CA 2.509 57.521 54.840 0.287 0.000 0.747 299 L CB -1.178 41.017 42.059 0.227 0.000 0.903 299 L HN 0.094 nan 8.230 nan 0.000 0.435 300 G N -3.513 105.486 108.800 0.332 0.000 2.524 300 G HA2 0.433 4.403 3.960 0.017 0.000 0.172 300 G HA3 0.433 4.403 3.960 0.017 0.000 0.172 300 G C 0.875 175.756 174.900 -0.031 0.000 1.636 300 G CA 0.457 45.654 45.100 0.161 0.000 0.732 300 G HN 0.747 nan 8.290 nan 0.000 0.753 301 G N -1.246 107.594 108.800 0.066 0.000 2.238 301 G HA2 -0.205 3.765 3.960 0.017 0.000 0.217 301 G HA3 -0.205 3.765 3.960 0.017 0.000 0.217 301 G C 0.299 175.334 174.900 0.226 0.000 0.996 301 G CA 0.235 45.380 45.100 0.076 0.000 0.632 301 G HN 0.575 nan 8.290 nan 0.000 0.503 302 Y N 1.087 121.395 120.300 0.014 0.000 2.432 302 Y HA 0.485 5.046 4.550 0.018 0.000 0.322 302 Y C 1.054 176.952 175.900 -0.004 0.000 1.246 302 Y CA -0.408 57.676 58.100 -0.027 0.000 1.268 302 Y CB 1.127 39.547 38.460 -0.066 0.000 1.276 302 Y HN 0.263 nan 8.280 nan 0.000 0.499 303 N N 1.393 120.150 118.700 0.095 0.000 2.642 303 N HA 0.221 4.971 4.740 0.017 0.000 0.308 303 N C -1.251 174.243 175.510 -0.027 0.000 1.914 303 N CA -0.172 52.904 53.050 0.043 0.000 0.893 303 N CB 0.368 38.870 38.487 0.025 0.000 1.322 303 N HN 0.358 nan 8.380 nan 0.000 0.490 304 L N 1.431 122.620 121.223 -0.057 0.000 2.483 304 L HA 0.121 4.471 4.340 0.017 0.000 0.275 304 L C 1.264 178.123 176.870 -0.018 0.000 1.220 304 L CA 0.044 54.810 54.840 -0.123 0.000 0.833 304 L CB 0.379 42.286 42.059 -0.252 0.000 1.102 304 L HN 0.370 nan 8.230 nan 0.000 0.490 305 S N 0.625 116.294 115.700 -0.051 0.000 2.610 305 S HA 0.392 4.873 4.470 0.017 0.000 0.273 305 S C 0.927 175.563 174.600 0.059 0.000 1.274 305 S CA -0.254 57.941 58.200 -0.008 0.000 1.023 305 S CB 1.767 64.945 63.200 -0.036 0.000 0.962 305 S HN 0.690 nan 8.310 nan 0.000 0.523 306 A N 2.342 125.187 122.820 0.041 0.000 1.908 306 A HA -0.163 4.167 4.320 0.017 0.000 0.218 306 A C 2.283 179.893 177.584 0.043 0.000 1.181 306 A CA 1.731 53.780 52.037 0.019 0.000 0.627 306 A CB -0.950 17.993 19.000 -0.095 0.000 0.818 306 A HN 1.033 nan 8.150 nan 0.000 0.445 307 R N -0.872 119.640 120.500 0.021 0.000 2.152 307 R HA -0.128 4.222 4.340 0.017 0.000 0.232 307 R C 2.116 178.488 176.300 0.120 0.000 1.117 307 R CA 1.536 57.668 56.100 0.053 0.000 0.981 307 R CB -1.493 28.852 30.300 0.075 0.000 0.870 307 R HN 0.427 nan 8.270 nan 0.000 0.451 308 C N 0.632 119.940 119.300 0.014 0.000 2.413 308 C HA -0.067 4.404 4.460 0.017 0.000 0.277 308 C C 2.253 177.084 174.990 -0.264 0.000 1.265 308 C CA 0.573 59.515 59.018 -0.128 0.000 1.752 308 C CB -1.257 26.281 27.740 -0.337 0.000 1.998 308 C HN 0.643 nan 8.230 nan 0.000 0.489 309 F N 1.155 120.972 119.950 -0.222 0.000 2.216 309 F HA 0.067 4.605 4.527 0.019 0.000 0.300 309 F C 2.512 178.211 175.800 -0.168 0.000 1.085 309 F CA 1.539 59.345 58.000 -0.324 0.000 1.326 309 F CB -0.861 37.982 39.000 -0.262 0.000 1.027 309 F HN 0.346 nan 8.300 nan 0.000 0.497 310 G N -1.170 107.644 108.800 0.022 0.000 2.422 310 G HA2 -0.280 3.690 3.960 0.017 0.000 0.218 310 G HA3 -0.280 3.690 3.960 0.017 0.000 0.218 310 G C 1.368 176.145 174.900 -0.206 0.000 1.146 310 G CA 0.754 45.796 45.100 -0.097 0.000 0.769 310 G HN 0.343 nan 8.290 nan 0.000 0.547 311 Y N 0.421 120.669 120.300 -0.086 0.000 2.263 311 Y HA 0.096 4.657 4.550 0.017 0.000 0.292 311 Y C 2.785 178.603 175.900 -0.136 0.000 1.130 311 Y CA 0.646 58.683 58.100 -0.104 0.000 1.179 311 Y CB -0.138 38.237 38.460 -0.142 0.000 0.998 311 Y HN 0.054 nan 8.280 nan 0.000 0.532 312 L N -1.085 120.041 121.223 -0.162 0.000 2.093 312 L HA -0.210 4.141 4.340 0.017 0.000 0.208 312 L C 2.258 179.233 176.870 0.175 0.000 1.085 312 L CA 1.521 56.174 54.840 -0.311 0.000 0.755 312 L CB -0.972 40.600 42.059 -0.813 0.000 0.904 312 L HN 0.206 nan 8.230 nan 0.000 0.435 313 T N -0.460 114.249 114.554 0.259 0.000 2.708 313 T HA -0.239 4.121 4.350 0.017 0.000 0.266 313 T C 1.954 176.801 174.700 0.245 0.000 1.037 313 T CA 1.568 63.914 62.100 0.409 0.000 1.146 313 T CB -0.108 68.988 68.868 0.380 0.000 0.865 313 T HN 0.136 nan 8.240 nan 0.000 0.435 314 K N 0.809 121.286 120.400 0.129 0.000 2.103 314 K HA -0.097 4.233 4.320 0.017 0.000 0.207 314 K C 2.567 179.252 176.600 0.141 0.000 1.048 314 K CA 1.120 57.462 56.287 0.092 0.000 0.930 314 K CB -0.063 32.442 32.500 0.009 0.000 0.716 314 K HN 0.277 nan 8.250 nan 0.000 0.444 315 Q N 0.131 120.044 119.800 0.187 0.000 2.030 315 Q HA -0.175 4.175 4.340 0.017 0.000 0.204 315 Q C 2.161 178.311 176.000 0.251 0.000 0.986 315 Q CA 1.613 57.558 55.803 0.238 0.000 0.843 315 Q CB -0.187 28.759 28.738 0.345 0.000 0.904 315 Q HN 0.396 nan 8.270 nan 0.000 0.420 316 L N -0.081 121.331 121.223 0.315 0.000 2.201 316 L HA -0.128 4.222 4.340 0.017 0.000 0.212 316 L C 2.429 179.398 176.870 0.165 0.000 1.105 316 L CA 0.612 55.603 54.840 0.252 0.000 0.775 316 L CB -0.321 41.920 42.059 0.302 0.000 0.913 316 L HN 0.265 nan 8.230 nan 0.000 0.440 317 M N -0.499 119.196 119.600 0.158 0.000 2.446 317 M HA -0.087 4.403 4.480 0.017 0.000 0.263 317 M C 2.018 178.375 176.300 0.095 0.000 1.066 317 M CA 1.348 56.716 55.300 0.113 0.000 1.087 317 M CB -0.539 32.122 32.600 0.101 0.000 1.406 317 M HN 0.306 nan 8.290 nan 0.000 0.459 318 G N 0.109 108.970 108.800 0.102 0.000 2.776 318 G HA2 0.119 4.090 3.960 0.017 0.000 0.209 318 G HA3 0.119 4.090 3.960 0.017 0.000 0.209 318 G C 0.307 175.252 174.900 0.075 0.000 1.145 318 G CA 0.286 45.437 45.100 0.085 0.000 0.791 318 G HN 0.138 nan 8.290 nan 0.000 0.530 319 L N -1.570 119.700 121.223 0.079 0.000 2.332 319 L HA 0.715 5.066 4.340 0.017 0.000 0.269 319 L C 1.152 178.058 176.870 0.060 0.000 1.016 319 L CA -0.437 54.443 54.840 0.067 0.000 0.809 319 L CB 1.246 43.349 42.059 0.073 0.000 1.280 319 L HN 0.227 nan 8.230 nan 0.000 0.447 320 A N 1.315 124.164 122.820 0.048 0.000 2.798 320 A HA -0.027 4.303 4.320 0.017 0.000 0.282 320 A C 1.436 179.046 177.584 0.043 0.000 1.464 320 A CA 1.607 53.667 52.037 0.037 0.000 0.844 320 A CB -2.190 16.833 19.000 0.037 0.000 1.006 320 A HN 2.084 nan 8.150 nan 0.000 0.577 321 G N -2.634 106.195 108.800 0.048 0.000 2.166 321 G HA2 0.201 4.171 3.960 0.017 0.000 0.260 321 G HA3 0.201 4.171 3.960 0.017 0.000 0.260 321 G C 1.201 176.146 174.900 0.074 0.000 0.986 321 G CA 1.033 46.169 45.100 0.059 0.000 0.683 321 G HN 2.925 nan 8.290 nan 0.000 0.527 322 G N -1.496 107.345 108.800 0.068 0.000 2.157 322 G HA2 -0.243 3.728 3.960 0.017 0.000 0.239 322 G HA3 -0.243 3.728 3.960 0.017 0.000 0.239 322 G C 0.349 175.282 174.900 0.056 0.000 0.982 322 G CA 0.630 45.770 45.100 0.066 0.000 0.650 322 G HN 0.991 nan 8.290 nan 0.000 0.527 323 R N 0.253 120.786 120.500 0.055 0.000 2.612 323 R HA 0.553 4.904 4.340 0.017 0.000 0.273 323 R C -0.100 176.217 176.300 0.028 0.000 1.376 323 R CA 0.111 56.236 56.100 0.041 0.000 1.171 323 R CB 0.117 30.438 30.300 0.035 0.000 1.151 323 R HN 0.478 nan 8.270 nan 0.000 0.560 324 I N 1.532 122.120 120.570 0.029 0.000 2.686 324 I HA 0.371 4.551 4.170 0.017 0.000 0.295 324 I C -1.243 174.888 176.117 0.022 0.000 1.114 324 I CA -1.060 60.256 61.300 0.027 0.000 1.038 324 I CB 2.257 40.289 38.000 0.054 0.000 1.238 324 I HN 0.067 nan 8.210 nan 0.000 0.420 325 V N 7.369 127.280 119.914 -0.004 0.000 2.577 325 V HA 0.443 4.573 4.120 0.017 0.000 0.303 325 V C -0.364 175.680 176.094 -0.083 0.000 1.042 325 V CA -0.626 61.663 62.300 -0.017 0.000 0.872 325 V CB 1.890 33.701 31.823 -0.020 0.000 0.998 325 V HN 0.481 nan 8.190 nan 0.000 0.423 326 L N 4.071 125.225 121.223 -0.115 0.000 2.295 326 L HA 0.838 5.188 4.340 0.017 0.000 0.285 326 L C 0.221 176.772 176.870 -0.532 0.000 1.035 326 L CA -0.471 54.193 54.840 -0.292 0.000 0.806 326 L CB 1.647 43.600 42.059 -0.176 0.000 1.214 326 L HN 0.727 nan 8.230 nan 0.000 0.426 327 A N 4.586 127.119 122.820 -0.477 0.000 2.319 327 A HA 0.433 4.764 4.320 0.017 0.000 0.310 327 A C -0.417 176.904 177.584 -0.438 0.000 1.152 327 A CA -0.541 51.242 52.037 -0.424 0.000 0.783 327 A CB 1.244 20.107 19.000 -0.229 0.000 1.184 327 A HN 0.733 nan 8.150 nan 0.000 0.474 328 L N 2.953 123.928 121.223 -0.413 0.000 2.559 328 L HA 0.066 4.417 4.340 0.017 0.000 0.274 328 L C 0.328 177.080 176.870 -0.196 0.000 1.205 328 L CA 0.751 55.446 54.840 -0.241 0.000 0.907 328 L CB 0.368 42.436 42.059 0.015 0.000 1.153 328 L HN 0.869 nan 8.230 nan 0.000 0.490 329 E N 3.521 123.571 120.200 -0.249 0.000 3.770 329 E HA 0.285 4.646 4.350 0.017 0.000 0.331 329 E C 0.381 176.925 176.600 -0.093 0.000 0.714 329 E CA 0.018 56.285 56.400 -0.222 0.000 1.547 329 E CB -0.288 29.129 29.700 -0.470 0.000 2.420 329 E HN 0.729 nan 8.360 nan 0.000 0.501 330 G N -0.705 108.058 108.800 -0.061 0.000 2.508 330 G HA2 0.461 4.431 3.960 0.017 0.000 0.278 330 G HA3 0.461 4.431 3.960 0.017 0.000 0.278 330 G C -0.031 174.912 174.900 0.072 0.000 1.389 330 G CA 0.239 45.386 45.100 0.077 0.000 1.050 330 G HN 0.534 nan 8.290 nan 0.000 0.522 331 G N -2.277 106.599 108.800 0.127 0.000 2.885 331 G HA2 0.073 4.043 3.960 0.017 0.000 0.685 331 G HA3 0.073 4.043 3.960 0.017 0.000 0.685 331 G C -0.227 174.889 174.900 0.360 0.000 1.216 331 G CA 0.460 45.679 45.100 0.198 0.000 0.790 331 G HN 1.130 nan 8.290 nan 0.000 0.631 332 H N 1.191 120.548 119.070 0.478 0.000 2.312 332 H HA 0.152 4.715 4.556 0.012 0.000 0.215 332 H C 0.649 176.075 175.328 0.164 0.000 0.870 332 H CA 0.654 56.863 56.048 0.269 0.000 0.982 332 H CB 0.846 30.744 29.762 0.227 0.000 1.330 332 H HN 0.551 nan 8.280 nan 0.000 0.399 333 D N 1.635 122.026 120.400 -0.016 0.000 2.472 333 D HA -0.014 4.636 4.640 0.017 0.000 0.248 333 D C 1.558 177.800 176.300 -0.097 0.000 1.174 333 D CA 0.061 53.934 54.000 -0.212 0.000 0.883 333 D CB 0.639 41.218 40.800 -0.369 0.000 1.149 333 D HN 0.289 nan 8.370 nan 0.000 0.488 334 L N 2.863 124.014 121.223 -0.121 0.000 2.017 334 L HA -0.184 4.166 4.340 0.017 0.000 0.208 334 L C 2.309 179.156 176.870 -0.039 0.000 1.073 334 L CA 1.154 55.959 54.840 -0.058 0.000 0.745 334 L CB -0.682 41.343 42.059 -0.057 0.000 0.894 334 L HN 0.534 nan 8.230 nan 0.000 0.432 335 T N 0.067 114.589 114.554 -0.053 0.000 2.652 335 T HA -0.232 4.128 4.350 0.017 0.000 0.267 335 T C 2.019 176.687 174.700 -0.053 0.000 1.039 335 T CA 1.506 63.575 62.100 -0.051 0.000 1.153 335 T CB -0.350 68.488 68.868 -0.050 0.000 0.863 335 T HN 0.463 nan 8.240 nan 0.000 0.428 336 A N 2.008 124.804 122.820 -0.040 0.000 1.873 336 A HA -0.142 4.189 4.320 0.017 0.000 0.218 336 A C 2.360 179.915 177.584 -0.049 0.000 1.193 336 A CA 2.112 54.143 52.037 -0.010 0.000 0.629 336 A CB -0.960 18.090 19.000 0.084 0.000 0.826 336 A HN 0.751 nan 8.150 nan 0.000 0.447 337 I N -2.962 117.625 120.570 0.027 0.000 2.546 337 I HA -0.157 4.023 4.170 0.017 0.000 0.255 337 I C 2.242 178.312 176.117 -0.078 0.000 1.163 337 I CA 1.455 62.781 61.300 0.043 0.000 1.457 337 I CB -0.799 37.345 38.000 0.241 0.000 1.092 337 I HN 0.271 nan 8.210 nan 0.000 0.434 338 C N 1.736 120.997 119.300 -0.065 0.000 2.476 338 C HA -0.077 4.393 4.460 0.017 0.000 0.278 338 C C 2.437 177.330 174.990 -0.161 0.000 1.274 338 C CA 0.894 59.857 59.018 -0.091 0.000 1.713 338 C CB -0.975 26.731 27.740 -0.057 0.000 2.039 338 C HN 0.555 nan 8.230 nan 0.000 0.484 339 D N 1.304 121.610 120.400 -0.157 0.000 2.104 339 D HA -0.116 4.535 4.640 0.017 0.000 0.194 339 D C 2.273 178.415 176.300 -0.264 0.000 0.994 339 D CA 1.916 55.815 54.000 -0.169 0.000 0.830 339 D CB -0.554 40.173 40.800 -0.122 0.000 0.959 339 D HN 0.502 nan 8.370 nan 0.000 0.452 340 A N 0.338 122.893 122.820 -0.441 0.000 1.898 340 A HA -0.116 4.214 4.320 0.017 0.000 0.216 340 A C 2.447 179.577 177.584 -0.756 0.000 1.181 340 A CA 1.718 53.287 52.037 -0.780 0.000 0.620 340 A CB -0.576 17.441 19.000 -1.638 0.000 0.819 340 A HN 0.148 nan 8.150 nan 0.000 0.442 341 S N -0.711 114.609 115.700 -0.634 0.000 2.368 341 S HA -0.195 4.286 4.470 0.017 0.000 0.225 341 S C 1.975 176.335 174.600 -0.400 0.000 1.030 341 S CA 1.506 59.458 58.200 -0.414 0.000 0.999 341 S CB -0.278 62.786 63.200 -0.225 0.000 0.844 341 S HN 0.745 nan 8.310 nan 0.000 0.459 342 E N 1.057 121.081 120.200 -0.294 0.000 2.085 342 E HA -0.168 4.193 4.350 0.017 0.000 0.194 342 E C 2.097 178.584 176.600 -0.188 0.000 0.994 342 E CA 1.095 57.360 56.400 -0.225 0.000 0.801 342 E CB -0.248 29.347 29.700 -0.176 0.000 0.743 342 E HN 0.483 nan 8.360 nan 0.000 0.453 343 A N 0.298 123.011 122.820 -0.178 0.000 1.898 343 A HA -0.167 4.163 4.320 0.017 0.000 0.216 343 A C 2.461 179.998 177.584 -0.078 0.000 1.181 343 A CA 1.338 53.300 52.037 -0.125 0.000 0.620 343 A CB -0.797 18.143 19.000 -0.101 0.000 0.819 343 A HN 0.524 nan 8.150 nan 0.000 0.442 344 C N -1.383 117.895 119.300 -0.036 0.000 2.453 344 C HA -0.031 4.440 4.460 0.017 0.000 0.277 344 C C 2.739 177.759 174.990 0.050 0.000 1.262 344 C CA 0.962 60.054 59.018 0.124 0.000 1.718 344 C CB -1.164 26.811 27.740 0.392 0.000 2.031 344 C HN 0.445 nan 8.230 nan 0.000 0.480 345 V N 0.485 120.331 119.914 -0.113 0.000 2.358 345 V HA -0.198 3.932 4.120 0.017 0.000 0.246 345 V C 2.667 178.722 176.094 -0.064 0.000 1.047 345 V CA 2.397 64.636 62.300 -0.101 0.000 1.035 345 V CB -0.888 30.804 31.823 -0.218 0.000 0.658 345 V HN 0.650 nan 8.190 nan 0.000 0.452 346 S N -0.158 115.488 115.700 -0.090 0.000 2.370 346 S HA -0.214 4.266 4.470 0.017 0.000 0.226 346 S C 2.134 176.694 174.600 -0.066 0.000 1.033 346 S CA 1.729 59.879 58.200 -0.083 0.000 1.011 346 S CB -0.326 62.814 63.200 -0.100 0.000 0.852 346 S HN 0.619 nan 8.310 nan 0.000 0.457 347 A N 1.425 124.209 122.820 -0.059 0.000 1.877 347 A HA 0.040 4.371 4.320 0.017 0.000 0.216 347 A C 2.212 179.795 177.584 -0.001 0.000 1.186 347 A CA 1.509 53.518 52.037 -0.045 0.000 0.620 347 A CB -0.862 18.120 19.000 -0.031 0.000 0.822 347 A HN 0.579 nan 8.150 nan 0.000 0.443 348 L N -0.819 120.424 121.223 0.034 0.000 2.131 348 L HA -0.131 4.219 4.340 0.017 0.000 0.210 348 L C 2.273 179.144 176.870 0.002 0.000 1.092 348 L CA 0.796 55.663 54.840 0.044 0.000 0.759 348 L CB -0.421 41.691 42.059 0.087 0.000 0.903 348 L HN 0.347 nan 8.230 nan 0.000 0.435 349 L N -0.417 120.797 121.223 -0.015 0.000 2.478 349 L HA 0.027 4.377 4.340 0.017 0.000 0.223 349 L C 1.485 178.340 176.870 -0.026 0.000 1.140 349 L CA 0.676 55.498 54.840 -0.029 0.000 0.842 349 L CB -0.413 41.622 42.059 -0.039 0.000 0.953 349 L HN 0.509 nan 8.230 nan 0.000 0.452 350 G N -0.382 108.404 108.800 -0.023 0.000 2.136 350 G HA2 -0.255 3.716 3.960 0.017 0.000 0.242 350 G HA3 -0.255 3.716 3.960 0.017 0.000 0.242 350 G C 0.038 174.922 174.900 -0.026 0.000 0.989 350 G CA -0.095 44.994 45.100 -0.018 0.000 0.682 350 G HN 0.346 nan 8.290 nan 0.000 0.522 351 N N 0.586 119.262 118.700 -0.040 0.000 2.444 351 N HA 0.368 5.118 4.740 0.017 0.000 0.255 351 N C 0.412 175.890 175.510 -0.054 0.000 1.255 351 N CA -0.072 52.951 53.050 -0.044 0.000 0.933 351 N CB 0.639 39.094 38.487 -0.054 0.000 1.143 351 N HN 0.628 nan 8.380 nan 0.000 0.453 352 E N 0.772 120.946 120.200 -0.042 0.000 2.344 352 E HA 0.138 4.499 4.350 0.017 0.000 0.270 352 E C -0.578 175.984 176.600 -0.062 0.000 1.021 352 E CA -0.328 56.048 56.400 -0.040 0.000 0.887 352 E CB 0.440 30.130 29.700 -0.016 0.000 0.997 352 E HN 0.328 nan 8.360 nan 0.000 0.429 353 L N 3.410 124.577 121.223 -0.093 0.000 2.379 353 L HA 0.249 4.599 4.340 0.017 0.000 0.269 353 L C 0.070 176.938 176.870 -0.004 0.000 1.084 353 L CA -1.004 53.757 54.840 -0.133 0.000 0.802 353 L CB 0.953 42.757 42.059 -0.424 0.000 1.175 353 L HN 0.545 nan 8.230 nan 0.000 0.448 354 D N 2.470 122.881 120.400 0.018 0.000 2.434 354 D HA 0.094 4.744 4.640 0.017 0.000 0.252 354 D C -2.154 174.259 176.300 0.187 0.000 1.185 354 D CA -0.665 53.377 54.000 0.070 0.000 0.886 354 D CB 0.500 41.324 40.800 0.040 0.000 1.148 354 D HN 0.174 nan 8.370 nan 0.000 0.483 355 P HA -0.005 nan 4.420 nan 0.000 0.266 355 P C 0.153 177.457 177.300 0.006 0.000 1.195 355 P CA -0.081 63.080 63.100 0.102 0.000 0.768 355 P CB 0.559 32.278 31.700 0.032 0.000 0.838 356 L N 5.240 126.363 121.223 -0.167 0.000 2.456 356 L HA 0.158 4.508 4.340 0.017 0.000 0.272 356 L C -1.459 175.337 176.870 -0.124 0.000 1.189 356 L CA -1.663 53.055 54.840 -0.203 0.000 0.846 356 L CB -0.470 41.360 42.059 -0.382 0.000 1.111 356 L HN 0.304 nan 8.230 nan 0.000 0.475 357 P HA -0.058 nan 4.420 nan 0.000 0.268 357 P C 0.245 177.500 177.300 -0.075 0.000 1.208 357 P CA -0.119 62.940 63.100 -0.069 0.000 0.777 357 P CB 0.749 32.414 31.700 -0.058 0.000 0.875 358 E N 2.728 122.893 120.200 -0.058 0.000 2.118 358 E HA -0.243 4.118 4.350 0.017 0.000 0.195 358 E C 1.875 178.441 176.600 -0.056 0.000 0.992 358 E CA 1.691 58.059 56.400 -0.054 0.000 0.804 358 E CB -0.360 29.316 29.700 -0.040 0.000 0.741 358 E HN 0.413 nan 8.360 nan 0.000 0.458 359 K N -0.237 120.131 120.400 -0.053 0.000 2.034 359 K HA -0.195 4.135 4.320 0.017 0.000 0.214 359 K C 1.991 178.553 176.600 -0.063 0.000 1.051 359 K CA 1.964 58.221 56.287 -0.051 0.000 0.931 359 K CB -0.285 32.186 32.500 -0.047 0.000 0.715 359 K HN 0.130 nan 8.250 nan 0.000 0.446 360 V N 1.687 121.554 119.914 -0.078 0.000 2.358 360 V HA -0.232 3.898 4.120 0.017 0.000 0.246 360 V C 2.303 178.339 176.094 -0.096 0.000 1.047 360 V CA 1.529 63.773 62.300 -0.094 0.000 1.035 360 V CB -0.335 31.416 31.823 -0.120 0.000 0.658 360 V HN 0.329 nan 8.190 nan 0.000 0.452 361 L N -0.358 120.805 121.223 -0.100 0.000 2.131 361 L HA -0.180 4.170 4.340 0.017 0.000 0.210 361 L C 2.579 179.410 176.870 -0.066 0.000 1.092 361 L CA 1.282 56.067 54.840 -0.093 0.000 0.759 361 L CB -0.560 41.442 42.059 -0.094 0.000 0.903 361 L HN 0.375 nan 8.230 nan 0.000 0.435 362 Q N -0.455 119.310 119.800 -0.057 0.000 2.398 362 Q HA -0.019 4.331 4.340 0.017 0.000 0.204 362 Q C 0.879 176.854 176.000 -0.041 0.000 0.932 362 Q CA 0.287 56.064 55.803 -0.044 0.000 0.916 362 Q CB 0.213 28.928 28.738 -0.038 0.000 1.024 362 Q HN 0.512 nan 8.270 nan 0.000 0.504 363 Q N 1.530 121.301 119.800 -0.048 0.000 2.296 363 Q HA 0.113 4.464 4.340 0.017 0.000 0.262 363 Q C -0.624 175.352 176.000 -0.040 0.000 0.981 363 Q CA -0.072 55.704 55.803 -0.045 0.000 0.905 363 Q CB 0.632 29.338 28.738 -0.053 0.000 1.186 363 Q HN 0.080 nan 8.270 nan 0.000 0.399 364 R N 4.605 125.086 120.500 -0.032 0.000 2.438 364 R HA 0.246 4.597 4.340 0.017 0.000 0.287 364 R C -2.201 174.082 176.300 -0.029 0.000 1.077 364 R CA -1.647 54.437 56.100 -0.026 0.000 1.034 364 R CB 0.125 30.413 30.300 -0.020 0.000 0.993 364 R HN 0.499 nan 8.270 nan 0.000 0.459 365 P HA -0.071 nan 4.420 nan 0.000 0.266 365 P C -0.780 176.506 177.300 -0.023 0.000 1.195 365 P CA -0.164 62.921 63.100 -0.025 0.000 0.768 365 P CB 0.378 32.077 31.700 -0.003 0.000 0.838 366 N N 1.615 120.293 118.700 -0.037 0.000 2.340 366 N HA 0.070 4.821 4.740 0.017 0.000 0.236 366 N C 1.087 176.593 175.510 -0.008 0.000 1.296 366 N CA 0.216 53.248 53.050 -0.029 0.000 0.896 366 N CB -0.075 38.383 38.487 -0.048 0.000 1.127 366 N HN 0.323 nan 8.380 nan 0.000 0.442 367 A N 1.337 124.155 122.820 -0.002 0.000 1.902 367 A HA -0.225 4.105 4.320 0.017 0.000 0.217 367 A C 1.834 179.432 177.584 0.023 0.000 1.181 367 A CA 1.670 53.712 52.037 0.009 0.000 0.623 367 A CB -1.252 17.753 19.000 0.008 0.000 0.818 367 A HN 0.881 nan 8.150 nan 0.000 0.443 368 N N 0.052 118.768 118.700 0.027 0.000 2.120 368 N HA -0.089 4.661 4.740 0.017 0.000 0.188 368 N C 1.936 177.500 175.510 0.090 0.000 1.024 368 N CA 1.109 54.191 53.050 0.052 0.000 0.852 368 N CB -0.247 38.270 38.487 0.050 0.000 1.003 368 N HN 0.512 nan 8.380 nan 0.000 0.424 369 A N 0.707 123.581 122.820 0.089 0.000 1.898 369 A HA -0.072 4.259 4.320 0.017 0.000 0.216 369 A C 2.391 180.047 177.584 0.120 0.000 1.181 369 A CA 1.051 53.198 52.037 0.183 0.000 0.620 369 A CB -0.742 18.320 19.000 0.104 0.000 0.819 369 A HN 0.091 nan 8.150 nan 0.000 0.442 370 V N 0.134 120.083 119.914 0.059 0.000 2.332 370 V HA -0.280 3.851 4.120 0.017 0.000 0.248 370 V C 2.643 178.749 176.094 0.019 0.000 1.055 370 V CA 2.350 64.668 62.300 0.030 0.000 1.038 370 V CB -0.848 30.985 31.823 0.016 0.000 0.651 370 V HN 0.648 nan 8.190 nan 0.000 0.450 371 R N 0.097 120.613 120.500 0.027 0.000 2.083 371 R HA -0.171 4.179 4.340 0.017 0.000 0.237 371 R C 2.537 178.841 176.300 0.007 0.000 1.137 371 R CA 2.019 58.131 56.100 0.020 0.000 0.951 371 R CB -0.325 29.993 30.300 0.031 0.000 0.851 371 R HN 0.543 nan 8.270 nan 0.000 0.434 372 S N 0.660 116.370 115.700 0.016 0.000 2.359 372 S HA -0.178 4.302 4.470 0.017 0.000 0.224 372 S C 1.944 176.471 174.600 -0.121 0.000 1.035 372 S CA 1.711 59.884 58.200 -0.045 0.000 1.018 372 S CB -0.183 62.996 63.200 -0.035 0.000 0.876 372 S HN 0.330 nan 8.310 nan 0.000 0.448 373 M N 1.065 120.601 119.600 -0.106 0.000 2.117 373 M HA -0.139 4.351 4.480 0.017 0.000 0.262 373 M C 2.243 178.497 176.300 -0.076 0.000 1.065 373 M CA 1.428 56.654 55.300 -0.123 0.000 1.114 373 M CB -0.490 32.067 32.600 -0.071 0.000 1.361 373 M HN 0.335 nan 8.290 nan 0.000 0.408 374 E N 0.073 120.249 120.200 -0.041 0.000 2.106 374 E HA -0.208 4.152 4.350 0.017 0.000 0.192 374 E C 1.962 178.551 176.600 -0.019 0.000 0.984 374 E CA 0.980 57.366 56.400 -0.023 0.000 0.806 374 E CB -0.080 29.613 29.700 -0.011 0.000 0.750 374 E HN 0.384 nan 8.360 nan 0.000 0.458 375 K N 0.841 121.228 120.400 -0.022 0.000 2.063 375 K HA -0.164 4.167 4.320 0.017 0.000 0.208 375 K C 2.009 178.603 176.600 -0.009 0.000 1.048 375 K CA 1.226 57.505 56.287 -0.015 0.000 0.928 375 K CB 0.054 32.545 32.500 -0.015 0.000 0.713 375 K HN -0.051 nan 8.250 nan 0.000 0.442 376 V N 1.207 121.103 119.914 -0.031 0.000 2.307 376 V HA -0.245 3.885 4.120 0.017 0.000 0.245 376 V C 2.348 178.483 176.094 0.070 0.000 1.045 376 V CA 1.857 64.164 62.300 0.011 0.000 1.024 376 V CB -0.374 31.397 31.823 -0.087 0.000 0.651 376 V HN 0.393 nan 8.190 nan 0.000 0.449 377 M N -0.368 119.238 119.600 0.011 0.000 2.149 377 M HA -0.232 4.259 4.480 0.017 0.000 0.261 377 M C 2.269 178.600 176.300 0.051 0.000 1.064 377 M CA 2.019 57.336 55.300 0.028 0.000 1.102 377 M CB -0.467 32.127 32.600 -0.009 0.000 1.369 377 M HN 0.437 nan 8.290 nan 0.000 0.408 378 E N 1.098 121.314 120.200 0.026 0.000 2.051 378 E HA -0.195 4.165 4.350 0.017 0.000 0.192 378 E C 1.858 178.458 176.600 0.001 0.000 0.991 378 E CA 1.302 57.707 56.400 0.008 0.000 0.799 378 E CB -0.060 29.638 29.700 -0.003 0.000 0.748 378 E HN 0.477 nan 8.360 nan 0.000 0.449 379 I N 0.476 121.056 120.570 0.016 0.000 2.226 379 I HA -0.264 3.916 4.170 0.017 0.000 0.245 379 I C 2.203 178.290 176.117 -0.050 0.000 1.100 379 I CA 1.112 62.397 61.300 -0.025 0.000 1.374 379 I CB -0.212 37.778 38.000 -0.017 0.000 1.057 379 I HN 0.245 nan 8.210 nan 0.000 0.413 380 H N -0.393 118.755 119.070 0.130 0.000 2.539 380 H HA 0.091 4.658 4.556 0.017 0.000 0.269 380 H C 2.379 177.840 175.328 0.223 0.000 0.980 380 H CA 0.955 57.180 56.048 0.296 0.000 1.152 380 H CB 0.325 30.259 29.762 0.286 0.000 1.407 380 H HN 0.361 nan 8.280 nan 0.000 0.564 381 S N 0.874 116.656 115.700 0.138 0.000 2.400 381 S HA -0.201 4.279 4.470 0.017 0.000 0.232 381 S C 2.016 176.577 174.600 -0.065 0.000 1.025 381 S CA 1.236 59.471 58.200 0.058 0.000 0.993 381 S CB -0.113 63.091 63.200 0.007 0.000 0.808 381 S HN 0.319 nan 8.310 nan 0.000 0.478 382 K N 0.229 120.477 120.400 -0.254 0.000 2.211 382 K HA -0.138 4.192 4.320 0.017 0.000 0.204 382 K C 0.983 177.210 176.600 -0.623 0.000 1.047 382 K CA 1.604 57.565 56.287 -0.543 0.000 0.935 382 K CB -0.196 31.755 32.500 -0.915 0.000 0.728 382 K HN 0.704 nan 8.250 nan 0.000 0.452 383 Y N -2.717 117.504 120.300 -0.132 0.000 2.426 383 Y HA 0.197 4.757 4.550 0.017 0.000 0.249 383 Y C -0.340 175.158 175.900 -0.670 0.000 1.103 383 Y CA -1.019 56.828 58.100 -0.420 0.000 1.256 383 Y CB 0.595 38.739 38.460 -0.527 0.000 1.208 383 Y HN -0.025 nan 8.280 nan 0.000 0.519 384 W N 0.527 121.864 121.300 0.061 0.000 2.683 384 W HA 0.498 5.168 4.660 0.017 0.000 0.329 384 W C 0.800 177.323 176.519 0.007 0.000 1.037 384 W CA -1.005 56.356 57.345 0.027 0.000 1.232 384 W CB 1.049 30.521 29.460 0.020 0.000 1.390 384 W HN -0.350 nan 8.180 nan 0.000 0.465 385 R N 1.184 121.804 120.500 0.200 0.000 2.120 385 R HA -0.120 4.230 4.340 0.017 0.000 0.234 385 R C 1.911 178.280 176.300 0.115 0.000 1.123 385 R CA 1.688 57.858 56.100 0.116 0.000 0.975 385 R CB -0.957 29.396 30.300 0.088 0.000 0.866 385 R HN 0.767 nan 8.270 nan 0.000 0.446 386 C N -0.693 118.697 119.300 0.150 0.000 2.422 386 C HA 0.075 4.546 4.460 0.017 0.000 0.286 386 C C 2.038 177.068 174.990 0.066 0.000 1.412 386 C CA 0.097 59.169 59.018 0.090 0.000 1.786 386 C CB -1.154 26.626 27.740 0.068 0.000 1.835 386 C HN 0.272 nan 8.230 nan 0.000 0.533 387 L N -0.006 121.274 121.223 0.096 0.000 2.769 387 L HA 0.203 4.554 4.340 0.017 0.000 0.240 387 L C 2.357 179.257 176.870 0.050 0.000 1.163 387 L CA 0.284 55.164 54.840 0.067 0.000 0.962 387 L CB -0.495 41.620 42.059 0.093 0.000 1.258 387 L HN 0.356 nan 8.230 nan 0.000 0.513 388 Q N -0.068 119.760 119.800 0.047 0.000 2.392 388 Q HA 0.033 4.383 4.340 0.017 0.000 0.219 388 Q C 2.663 178.672 176.000 0.014 0.000 0.895 388 Q CA 0.664 56.479 55.803 0.021 0.000 0.929 388 Q CB 0.291 29.038 28.738 0.015 0.000 1.077 388 Q HN 0.526 nan 8.270 nan 0.000 0.532 389 R N 1.043 121.556 120.500 0.021 0.000 2.090 389 R HA -0.014 4.336 4.340 0.017 0.000 0.228 389 R C 1.577 177.882 176.300 0.009 0.000 1.110 389 R CA 1.789 57.898 56.100 0.015 0.000 0.973 389 R CB -1.044 29.267 30.300 0.019 0.000 0.869 389 R HN 0.410 nan 8.270 nan 0.000 0.440 390 T N -3.952 110.607 114.554 0.009 0.000 2.831 390 T HA 0.517 4.877 4.350 0.017 0.000 0.287 390 T C 0.126 174.828 174.700 0.003 0.000 1.070 390 T CA 0.025 62.129 62.100 0.005 0.000 1.010 390 T CB 1.412 70.283 68.868 0.006 0.000 1.264 390 T HN 0.481 nan 8.240 nan 0.000 0.532 391 T N -1.217 113.338 114.554 0.001 0.000 2.918 391 T HA 0.566 4.926 4.350 0.017 0.000 0.283 391 T C 0.435 175.134 174.700 -0.001 0.000 1.001 391 T CA -0.663 61.436 62.100 -0.001 0.000 1.041 391 T CB 1.151 70.018 68.868 -0.001 0.000 1.028 391 T HN 0.828 nan 8.240 nan 0.000 0.511 392 S N 0.577 116.275 115.700 -0.003 0.000 2.549 392 S HA 0.301 4.781 4.470 0.017 0.000 0.283 392 S C 1.055 175.653 174.600 -0.004 0.000 1.320 392 S CA -0.047 58.150 58.200 -0.004 0.000 1.058 392 S CB -0.126 63.070 63.200 -0.006 0.000 0.882 392 S HN 1.058 nan 8.310 nan 0.000 0.498 393 T N 1.952 116.504 114.554 -0.004 0.000 3.252 393 T HA 0.464 4.825 4.350 0.017 0.000 0.286 393 T C 1.324 176.022 174.700 -0.003 0.000 1.013 393 T CA 0.087 62.185 62.100 -0.003 0.000 0.914 393 T CB 0.136 69.002 68.868 -0.002 0.000 1.131 393 T HN 0.620 nan 8.240 nan 0.000 0.529 394 A N 1.505 124.323 122.820 -0.004 0.000 1.978 394 A HA 0.248 4.579 4.320 0.017 0.000 0.220 394 A C 2.393 179.978 177.584 0.002 0.000 1.170 394 A CA 1.479 53.515 52.037 -0.001 0.000 0.636 394 A CB -1.261 17.736 19.000 -0.004 0.000 0.810 394 A HN 0.662 nan 8.150 nan 0.000 0.448 395 G N -0.961 107.839 108.800 -0.000 0.000 2.744 395 G HA2 0.051 4.021 3.960 0.017 0.000 0.211 395 G HA3 0.051 4.021 3.960 0.017 0.000 0.211 395 G C 0.883 175.780 174.900 -0.005 0.000 1.143 395 G CA -0.334 44.765 45.100 -0.001 0.000 0.788 395 G HN 0.492 nan 8.290 nan 0.000 0.534 396 R N 1.161 121.658 120.500 -0.005 0.000 2.590 396 R HA 0.295 4.645 4.340 0.017 0.000 0.274 396 R C 0.939 177.232 176.300 -0.012 0.000 1.061 396 R CA 0.082 56.177 56.100 -0.008 0.000 1.081 396 R CB 0.767 31.063 30.300 -0.007 0.000 0.984 396 R HN 0.318 nan 8.270 nan 0.000 0.448 397 S N 2.147 117.837 115.700 -0.017 0.000 2.596 397 S HA 0.045 4.525 4.470 0.017 0.000 0.260 397 S C 1.517 176.103 174.600 -0.024 0.000 1.336 397 S CA -0.641 57.544 58.200 -0.025 0.000 0.993 397 S CB 0.560 63.742 63.200 -0.030 0.000 0.923 397 S HN 0.583 nan 8.310 nan 0.000 0.567 398 L N 0.649 121.851 121.223 -0.034 0.000 2.017 398 L HA -0.078 4.273 4.340 0.017 0.000 0.208 398 L C 2.543 179.395 176.870 -0.029 0.000 1.073 398 L CA 1.340 56.160 54.840 -0.034 0.000 0.745 398 L CB -0.616 41.411 42.059 -0.054 0.000 0.894 398 L HN 0.727 nan 8.230 nan 0.000 0.432 399 I N -0.138 120.411 120.570 -0.035 0.000 2.194 399 I HA -0.331 3.850 4.170 0.017 0.000 0.246 399 I C 2.451 178.557 176.117 -0.019 0.000 1.093 399 I CA 1.535 62.818 61.300 -0.028 0.000 1.355 399 I CB -0.297 37.684 38.000 -0.031 0.000 1.046 399 I HN 0.350 nan 8.210 nan 0.000 0.413 400 E N 0.784 120.973 120.200 -0.018 0.000 2.047 400 E HA -0.197 4.164 4.350 0.017 0.000 0.191 400 E C 2.347 178.942 176.600 -0.009 0.000 0.987 400 E CA 1.278 57.670 56.400 -0.013 0.000 0.799 400 E CB -0.193 29.499 29.700 -0.013 0.000 0.752 400 E HN 0.511 nan 8.360 nan 0.000 0.449 401 A N 1.369 124.183 122.820 -0.009 0.000 1.933 401 A HA -0.277 4.053 4.320 0.017 0.000 0.218 401 A C 2.150 179.732 177.584 -0.003 0.000 1.175 401 A CA 1.627 53.661 52.037 -0.004 0.000 0.628 401 A CB -0.529 18.470 19.000 -0.002 0.000 0.814 401 A HN 0.240 nan 8.150 nan 0.000 0.444 402 Q N -0.629 119.168 119.800 -0.005 0.000 2.020 402 Q HA -0.183 4.167 4.340 0.017 0.000 0.202 402 Q C 2.052 178.050 176.000 -0.003 0.000 0.982 402 Q CA 2.310 58.111 55.803 -0.003 0.000 0.838 402 Q CB -0.405 28.328 28.738 -0.008 0.000 0.899 402 Q HN 0.576 nan 8.270 nan 0.000 0.423 403 T N 0.034 114.585 114.554 -0.005 0.000 2.720 403 T HA -0.154 4.206 4.350 0.017 0.000 0.268 403 T C 1.634 176.333 174.700 -0.003 0.000 1.037 403 T CA 1.387 63.485 62.100 -0.005 0.000 1.144 403 T CB -0.240 68.624 68.868 -0.007 0.000 0.864 403 T HN 0.384 nan 8.240 nan 0.000 0.444 404 C N 2.084 121.382 119.300 -0.002 0.000 2.559 404 C HA 0.186 4.657 4.460 0.017 0.000 0.300 404 C C 2.319 177.309 174.990 0.001 0.000 1.288 404 C CA -0.708 58.309 59.018 -0.001 0.000 1.699 404 C CB -1.566 26.173 27.740 -0.002 0.000 1.819 404 C HN 0.707 nan 8.230 nan 0.000 0.600 405 E N 0.932 121.133 120.200 0.002 0.000 2.251 405 E HA -0.050 4.310 4.350 0.017 0.000 0.194 405 E C 1.252 177.855 176.600 0.005 0.000 0.964 405 E CA 0.472 56.874 56.400 0.004 0.000 0.868 405 E CB -0.230 29.474 29.700 0.006 0.000 0.828 405 E HN 0.437 nan 8.360 nan 0.000 0.481 406 N N 1.336 120.038 118.700 0.004 0.000 2.006 406 N HA -0.066 4.684 4.740 0.017 0.000 0.196 406 N C 1.013 176.526 175.510 0.004 0.000 1.070 406 N CA 2.250 55.303 53.050 0.004 0.000 0.859 406 N CB -0.443 38.046 38.487 0.003 0.000 1.060 406 N HN 0.541 nan 8.380 nan 0.000 0.424 407 E N 0.000 120.202 120.200 0.003 0.000 2.725 407 E HA 0.000 4.360 4.350 0.017 0.000 0.291 407 E CA 0.000 56.401 56.400 0.002 0.000 0.976 407 E CB 0.000 29.701 29.700 0.003 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440