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 2ch2_1_C DATA FIRST_RESID 3 DATA SEQUENCE FTPPPASLRN PLIIPEKIMM GPGPSNCSKR VLTAMTNTVL SNFHAELFRT DATA SEQUENCE MDEVKDGLRY IFQTENRATM CVSGSAHAGM EAMLSNLLEE GDRVLIAVNG DATA SEQUENCE IWAERAVEMS ERYGADVRTI EGPPDRPFSL ETLARAIELH QPKCLFLTHG DATA SEQUENCE DSSSGLLQPL EGVGQICHQH DCLLIVDAVA SLCGVPFYMD KWEIDAVYTG DATA SEQUENCE AQXVLGAPPG ITPISISPKA LDVIRNRRTK SKVFYWDLLL LGNYWGCYDE DATA SEQUENCE PKRYHHTVAS NLIFALREAL AQIAEEGLEN QIKRRIECAQ ILYEGLGKMG DATA SEQUENCE LDIFVKDPRH RLPTVTGIMI PKGVDWWKVS QYAMNNFSLE VQGGLGPTFG DATA SEQUENCE KAWRVGIMGE CSTVQKIQFY LYGFKESLKA THPDYIF 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.801 175.800 0.001 0.000 0.967 3 F CA 0.000 58.000 58.000 0.001 0.000 1.383 3 F CB 0.000 39.001 39.000 0.001 0.000 1.145 4 T N 1.258 115.913 114.554 0.168 0.000 2.902 4 T HA 0.357 4.703 4.350 -0.007 0.000 0.301 4 T C -1.995 172.762 174.700 0.096 0.000 1.012 4 T CA -1.083 61.077 62.100 0.099 0.000 1.151 4 T CB 0.517 69.423 68.868 0.063 0.000 0.946 4 T HN 0.143 nan 8.240 nan 0.000 0.542 5 P HA 0.137 nan 4.420 nan 0.000 0.266 5 P C -1.917 175.402 177.300 0.032 0.000 1.180 5 P CA -0.786 62.343 63.100 0.048 0.000 0.765 5 P CB -0.369 31.352 31.700 0.035 0.000 0.806 6 P HA 0.135 nan 4.420 nan 0.000 0.269 6 P C -2.335 174.970 177.300 0.008 0.000 1.209 6 P CA -0.860 62.242 63.100 0.004 0.000 0.776 6 P CB -0.622 31.074 31.700 -0.006 0.000 0.876 7 P HA 0.167 nan 4.420 nan 0.000 0.275 7 P C 0.393 177.698 177.300 0.007 0.000 1.228 7 P CA -0.375 62.730 63.100 0.008 0.000 0.786 7 P CB 0.847 32.553 31.700 0.008 0.000 0.927 8 A N 2.492 125.317 122.820 0.008 0.000 1.968 8 A HA -0.134 4.182 4.320 -0.007 0.000 0.217 8 A C 2.179 179.768 177.584 0.008 0.000 1.169 8 A CA 1.740 53.781 52.037 0.008 0.000 0.638 8 A CB -1.449 17.556 19.000 0.008 0.000 0.812 8 A HN 0.665 nan 8.150 nan 0.000 0.446 9 S N 0.443 116.148 115.700 0.009 0.000 2.402 9 S HA -0.140 4.326 4.470 -0.007 0.000 0.233 9 S C 1.594 176.199 174.600 0.009 0.000 1.030 9 S CA 1.548 59.754 58.200 0.010 0.000 1.003 9 S CB -0.760 62.447 63.200 0.012 0.000 0.813 9 S HN 0.458 nan 8.310 nan 0.000 0.477 10 L N 0.325 121.553 121.223 0.008 0.000 2.622 10 L HA 0.174 4.509 4.340 -0.007 0.000 0.233 10 L C 2.793 179.666 176.870 0.005 0.000 1.156 10 L CA 0.414 55.258 54.840 0.006 0.000 0.866 10 L CB -0.319 41.742 42.059 0.003 0.000 0.980 10 L HN 0.268 nan 8.230 nan 0.000 0.448 11 R N -0.356 120.147 120.500 0.005 0.000 2.246 11 R HA 0.051 4.387 4.340 -0.007 0.000 0.199 11 R C 0.216 176.519 176.300 0.006 0.000 0.984 11 R CA -0.010 56.093 56.100 0.005 0.000 1.015 11 R CB 0.192 30.494 30.300 0.004 0.000 0.930 11 R HN 0.386 nan 8.270 nan 0.000 0.475 12 N N 1.845 120.550 118.700 0.007 0.000 2.525 12 N HA 0.147 4.882 4.740 -0.007 0.000 0.271 12 N C -2.336 173.179 175.510 0.009 0.000 1.194 12 N CA -1.038 52.017 53.050 0.008 0.000 0.964 12 N CB 0.259 38.752 38.487 0.009 0.000 1.126 12 N HN -0.085 nan 8.380 nan 0.000 0.452 13 P HA 0.082 nan 4.420 nan 0.000 0.270 13 P C -0.222 177.085 177.300 0.012 0.000 1.223 13 P CA -0.509 62.597 63.100 0.010 0.000 0.785 13 P CB 0.501 32.206 31.700 0.009 0.000 0.923 14 L N 3.093 124.325 121.223 0.014 0.000 2.319 14 L HA 0.366 4.701 4.340 -0.007 0.000 0.280 14 L C -0.756 176.124 176.870 0.017 0.000 1.099 14 L CA 0.363 55.213 54.840 0.017 0.000 0.828 14 L CB -0.310 41.760 42.059 0.019 0.000 1.150 14 L HN 0.215 nan 8.230 nan 0.000 0.442 15 I N 6.817 127.398 120.570 0.018 0.000 2.468 15 I HA 0.338 4.504 4.170 -0.007 0.000 0.284 15 I C -0.986 175.144 176.117 0.022 0.000 1.038 15 I CA -0.375 60.936 61.300 0.018 0.000 1.083 15 I CB 1.492 39.501 38.000 0.014 0.000 1.223 15 I HN 0.378 nan 8.210 nan 0.000 0.443 16 I N 7.777 128.361 120.570 0.024 0.000 2.354 16 I HA 0.384 4.549 4.170 -0.007 0.000 0.286 16 I C -1.701 174.432 176.117 0.027 0.000 1.007 16 I CA -2.027 59.290 61.300 0.028 0.000 1.167 16 I CB 0.745 38.764 38.000 0.033 0.000 1.320 16 I HN 0.370 nan 8.210 nan 0.000 0.458 17 P HA 0.287 nan 4.420 nan 0.000 0.274 17 P C -0.291 177.027 177.300 0.030 0.000 1.237 17 P CA -0.394 62.720 63.100 0.024 0.000 0.793 17 P CB 1.290 33.004 31.700 0.022 0.000 0.977 18 E N 0.716 120.932 120.200 0.027 0.000 2.343 18 E HA 0.253 4.599 4.350 -0.007 0.000 0.269 18 E C -0.205 176.422 176.600 0.044 0.000 1.047 18 E CA -0.226 56.193 56.400 0.032 0.000 0.874 18 E CB 0.705 30.418 29.700 0.022 0.000 1.033 18 E HN 0.283 nan 8.360 nan 0.000 0.409 19 K N 2.177 122.611 120.400 0.057 0.000 2.477 19 K HA 0.434 4.750 4.320 -0.007 0.000 0.255 19 K C -0.924 175.733 176.600 0.094 0.000 0.952 19 K CA -0.785 55.550 56.287 0.080 0.000 0.826 19 K CB 1.766 34.317 32.500 0.084 0.000 1.331 19 K HN 0.387 nan 8.250 nan 0.000 0.437 20 I N 3.150 123.801 120.570 0.134 0.000 2.282 20 I HA 0.160 4.325 4.170 -0.007 0.000 0.290 20 I C -0.145 176.079 176.117 0.178 0.000 1.090 20 I CA -0.285 61.110 61.300 0.158 0.000 1.231 20 I CB 0.554 38.689 38.000 0.225 0.000 1.434 20 I HN 0.330 nan 8.210 nan 0.000 0.487 21 M N 7.821 127.504 119.600 0.137 0.000 2.974 21 M HA 0.263 4.739 4.480 -0.007 0.000 0.301 21 M C 0.084 176.464 176.300 0.133 0.000 1.409 21 M CA 0.515 55.895 55.300 0.134 0.000 1.515 21 M CB 0.002 32.663 32.600 0.102 0.000 1.163 21 M HN 0.593 nan 8.290 nan 0.000 0.520 22 M N 0.822 120.532 119.600 0.183 0.000 2.869 22 M HA 0.263 4.738 4.480 -0.007 0.000 0.338 22 M C 0.962 177.337 176.300 0.125 0.000 1.227 22 M CA -0.316 55.065 55.300 0.134 0.000 0.946 22 M CB 0.517 33.218 32.600 0.170 0.000 1.299 22 M HN 0.561 nan 8.290 nan 0.000 0.518 23 G N 1.258 110.147 108.800 0.149 0.000 2.543 23 G HA2 0.366 4.321 3.960 -0.007 0.000 0.290 23 G HA3 0.366 4.321 3.960 -0.007 0.000 0.290 23 G C -2.354 172.600 174.900 0.091 0.000 1.310 23 G CA -0.907 44.279 45.100 0.144 0.000 1.025 23 G HN 0.119 nan 8.290 nan 0.000 0.502 24 P HA 0.281 nan 4.420 nan 0.000 0.236 24 P C 0.209 177.564 177.300 0.091 0.000 1.709 24 P CA 0.406 63.554 63.100 0.081 0.000 0.942 24 P CB 0.128 31.888 31.700 0.101 0.000 1.615 25 G N 1.176 110.030 108.800 0.090 0.000 2.627 25 G HA2 0.054 4.010 3.960 -0.007 0.000 0.680 25 G HA3 0.054 4.010 3.960 -0.007 0.000 0.680 25 G C -3.318 171.647 174.900 0.109 0.000 1.341 25 G CA -0.997 44.155 45.100 0.087 0.000 0.835 25 G HN 0.019 nan 8.290 nan 0.000 0.643 26 P HA 0.542 nan 4.420 nan 0.000 0.277 26 P C 0.432 177.773 177.300 0.069 0.000 1.240 26 P CA -0.207 62.938 63.100 0.075 0.000 0.798 26 P CB 1.398 33.142 31.700 0.074 0.000 0.979 27 S N 1.057 116.788 115.700 0.052 0.000 2.693 27 S HA 0.279 4.744 4.470 -0.007 0.000 0.276 27 S C 0.326 174.954 174.600 0.048 0.000 1.192 27 S CA -0.916 57.312 58.200 0.047 0.000 0.994 27 S CB 0.215 63.431 63.200 0.028 0.000 1.012 27 S HN 0.360 nan 8.310 nan 0.000 0.550 28 N N 0.521 119.249 118.700 0.047 0.000 2.468 28 N HA 0.162 4.897 4.740 -0.007 0.000 0.265 28 N C -0.558 174.971 175.510 0.032 0.000 1.199 28 N CA 0.035 53.111 53.050 0.043 0.000 0.928 28 N CB 0.236 38.748 38.487 0.043 0.000 1.059 28 N HN 0.552 nan 8.380 nan 0.000 0.467 29 C N 1.678 120.998 119.300 0.033 0.000 2.463 29 C HA 0.238 4.694 4.460 -0.007 0.000 0.380 29 C C 1.347 176.352 174.990 0.025 0.000 1.264 29 C CA -0.995 58.041 59.018 0.029 0.000 2.161 29 C CB 0.057 27.818 27.740 0.035 0.000 2.515 29 C HN 0.742 nan 8.230 nan 0.000 0.565 30 S N 3.020 118.732 115.700 0.020 0.000 2.566 30 S HA 0.002 4.467 4.470 -0.007 0.000 0.280 30 S C 1.274 175.885 174.600 0.019 0.000 1.343 30 S CA -0.108 58.102 58.200 0.017 0.000 1.036 30 S CB 0.476 63.684 63.200 0.014 0.000 0.866 30 S HN 0.898 nan 8.310 nan 0.000 0.526 31 K N 1.894 122.303 120.400 0.015 0.000 2.127 31 K HA -0.269 4.046 4.320 -0.007 0.000 0.208 31 K C 2.261 178.872 176.600 0.018 0.000 1.047 31 K CA 1.872 58.168 56.287 0.015 0.000 0.927 31 K CB -0.304 32.201 32.500 0.009 0.000 0.716 31 K HN 0.819 nan 8.250 nan 0.000 0.450 32 R N 0.446 120.955 120.500 0.015 0.000 2.075 32 R HA -0.090 4.246 4.340 -0.007 0.000 0.232 32 R C 2.216 178.533 176.300 0.027 0.000 1.126 32 R CA 1.352 57.462 56.100 0.016 0.000 0.963 32 R CB -0.190 30.117 30.300 0.011 0.000 0.858 32 R HN 0.079 nan 8.270 nan 0.000 0.435 33 V N 1.558 121.491 119.914 0.032 0.000 2.295 33 V HA -0.254 3.862 4.120 -0.007 0.000 0.246 33 V C 2.426 178.553 176.094 0.055 0.000 1.049 33 V CA 1.756 64.084 62.300 0.046 0.000 1.024 33 V CB -0.370 31.477 31.823 0.040 0.000 0.648 33 V HN 0.343 nan 8.190 nan 0.000 0.447 34 L N 0.393 121.643 121.223 0.045 0.000 2.046 34 L HA -0.172 4.163 4.340 -0.007 0.000 0.208 34 L C 2.760 179.662 176.870 0.053 0.000 1.077 34 L CA 2.173 57.043 54.840 0.049 0.000 0.747 34 L CB -0.995 41.087 42.059 0.039 0.000 0.896 34 L HN 0.594 nan 8.230 nan 0.000 0.432 35 T N -3.050 111.530 114.554 0.042 0.000 2.995 35 T HA -0.006 4.340 4.350 -0.007 0.000 0.269 35 T C 1.875 176.604 174.700 0.049 0.000 1.091 35 T CA 0.666 62.789 62.100 0.038 0.000 1.128 35 T CB -0.210 68.670 68.868 0.021 0.000 0.891 35 T HN 0.280 nan 8.240 nan 0.000 0.492 36 A N 1.660 124.517 122.820 0.062 0.000 2.076 36 A HA 0.060 4.375 4.320 -0.007 0.000 0.220 36 A C 2.402 180.091 177.584 0.176 0.000 1.160 36 A CA 1.497 53.586 52.037 0.086 0.000 0.653 36 A CB -0.867 18.203 19.000 0.117 0.000 0.801 36 A HN 0.591 nan 8.150 nan 0.000 0.455 37 M N -0.321 119.374 119.600 0.158 0.000 2.394 37 M HA -0.088 4.387 4.480 -0.007 0.000 0.264 37 M C 2.027 178.432 176.300 0.175 0.000 1.073 37 M CA 1.614 57.026 55.300 0.187 0.000 1.111 37 M CB -0.423 32.247 32.600 0.117 0.000 1.401 37 M HN 0.652 nan 8.290 nan 0.000 0.448 38 T N -1.934 112.689 114.554 0.115 0.000 3.160 38 T HA 0.065 4.410 4.350 -0.007 0.000 0.257 38 T C 0.690 175.437 174.700 0.078 0.000 1.147 38 T CA -0.058 62.092 62.100 0.084 0.000 1.064 38 T CB -0.447 68.450 68.868 0.048 0.000 0.949 38 T HN 0.209 nan 8.240 nan 0.000 0.526 39 N N 2.196 120.952 118.700 0.093 0.000 2.399 39 N HA 0.126 4.862 4.740 -0.007 0.000 0.250 39 N C -0.139 175.454 175.510 0.139 0.000 1.272 39 N CA 0.119 53.169 53.050 0.000 0.000 0.928 39 N CB 0.757 39.048 38.487 -0.328 0.000 1.158 39 N HN 0.272 nan 8.380 nan 0.000 0.463 40 T N 0.599 115.201 114.554 0.080 0.000 2.934 40 T HA 0.051 4.396 4.350 -0.007 0.000 0.306 40 T C 0.553 175.417 174.700 0.274 0.000 1.042 40 T CA -0.359 61.822 62.100 0.134 0.000 1.145 40 T CB 0.299 69.214 68.868 0.078 0.000 0.982 40 T HN 0.103 nan 8.240 nan 0.000 0.544 41 V N 5.165 125.198 119.914 0.199 0.000 2.529 41 V HA 0.156 4.271 4.120 -0.007 0.000 0.292 41 V C 0.508 176.699 176.094 0.161 0.000 1.028 41 V CA -0.057 62.339 62.300 0.161 0.000 1.074 41 V CB -0.218 31.654 31.823 0.082 0.000 0.958 41 V HN 0.625 nan 8.190 nan 0.000 0.481 42 L N 3.599 124.915 121.223 0.156 0.000 2.334 42 L HA 0.503 4.839 4.340 -0.007 0.000 0.272 42 L C 0.632 177.468 176.870 -0.057 0.000 1.020 42 L CA -0.326 54.620 54.840 0.176 0.000 0.812 42 L CB 1.830 44.050 42.059 0.269 0.000 1.264 42 L HN 0.674 nan 8.230 nan 0.000 0.439 43 S N 0.541 116.019 115.700 -0.370 0.000 2.572 43 S HA 0.030 4.496 4.470 -0.007 0.000 0.279 43 S C 1.038 175.426 174.600 -0.353 0.000 1.341 43 S CA -0.195 57.705 58.200 -0.500 0.000 1.043 43 S CB 0.264 62.901 63.200 -0.938 0.000 0.887 43 S HN 0.706 nan 8.310 nan 0.000 0.516 44 N N 2.035 120.631 118.700 -0.175 0.000 2.258 44 N HA -0.111 4.625 4.740 -0.007 0.000 0.187 44 N C 0.385 175.667 175.510 -0.381 0.000 1.012 44 N CA 1.431 54.396 53.050 -0.141 0.000 0.870 44 N CB -0.202 38.302 38.487 0.028 0.000 0.977 44 N HN 0.616 nan 8.380 nan 0.000 0.434 45 F N -0.239 119.548 119.950 -0.270 0.000 2.653 45 F HA 0.185 4.708 4.527 -0.007 0.000 0.304 45 F C 0.303 175.964 175.800 -0.231 0.000 1.092 45 F CA -0.471 57.386 58.000 -0.239 0.000 1.279 45 F CB 0.039 39.095 39.000 0.093 0.000 1.044 45 F HN -0.040 nan 8.300 nan 0.000 0.564 46 H N 0.477 119.434 119.070 -0.188 0.000 3.125 46 H HA 0.103 4.655 4.556 -0.007 0.000 0.310 46 H C 1.501 176.712 175.328 -0.195 0.000 0.980 46 H CA 0.116 56.085 56.048 -0.131 0.000 1.422 46 H CB 0.634 30.343 29.762 -0.088 0.000 1.432 46 H HN 0.266 nan 8.280 nan 0.000 0.577 47 A N 4.413 127.302 122.820 0.115 0.000 1.940 47 A HA -0.290 4.026 4.320 -0.007 0.000 0.221 47 A C 2.137 179.760 177.584 0.064 0.000 1.190 47 A CA 2.132 54.248 52.037 0.131 0.000 0.647 47 A CB -0.243 18.820 19.000 0.106 0.000 0.821 47 A HN 0.751 nan 8.150 nan 0.000 0.457 48 E N -0.838 119.376 120.200 0.024 0.000 2.150 48 E HA -0.090 4.256 4.350 -0.007 0.000 0.193 48 E C 1.836 178.459 176.600 0.038 0.000 0.985 48 E CA 0.972 57.383 56.400 0.019 0.000 0.814 48 E CB -0.269 29.426 29.700 -0.009 0.000 0.752 48 E HN 0.567 nan 8.360 nan 0.000 0.466 49 L N -0.326 120.887 121.223 -0.017 0.000 2.044 49 L HA -0.037 4.299 4.340 -0.007 0.000 0.205 49 L C 1.820 178.594 176.870 -0.161 0.000 1.075 49 L CA 1.572 56.357 54.840 -0.091 0.000 0.747 49 L CB -0.385 41.535 42.059 -0.231 0.000 0.903 49 L HN 0.118 nan 8.230 nan 0.000 0.435 50 F N -0.262 119.601 119.950 -0.145 0.000 2.126 50 F HA -0.266 4.257 4.527 -0.008 0.000 0.299 50 F C 2.783 178.502 175.800 -0.136 0.000 1.096 50 F CA 1.302 59.168 58.000 -0.224 0.000 1.255 50 F CB -0.372 38.508 39.000 -0.200 0.000 0.997 50 F HN 0.096 nan 8.300 nan 0.000 0.479 51 R N 0.530 121.104 120.500 0.124 0.000 2.097 51 R HA -0.184 4.151 4.340 -0.007 0.000 0.236 51 R C 2.084 178.416 176.300 0.054 0.000 1.135 51 R CA 2.424 58.565 56.100 0.069 0.000 0.934 51 R CB -0.766 29.564 30.300 0.050 0.000 0.846 51 R HN 0.156 nan 8.270 nan 0.000 0.431 52 T N 1.262 115.854 114.554 0.063 0.000 2.684 52 T HA -0.191 4.155 4.350 -0.007 0.000 0.267 52 T C 1.867 176.612 174.700 0.075 0.000 1.036 52 T CA 1.954 64.109 62.100 0.091 0.000 1.148 52 T CB -0.182 68.796 68.868 0.183 0.000 0.863 52 T HN 0.290 nan 8.240 nan 0.000 0.436 53 M N 0.943 120.541 119.600 -0.003 0.000 2.267 53 M HA -0.122 4.353 4.480 -0.007 0.000 0.263 53 M C 1.755 178.113 176.300 0.097 0.000 1.063 53 M CA 1.231 56.502 55.300 -0.049 0.000 1.090 53 M CB -0.314 32.025 32.600 -0.436 0.000 1.392 53 M HN 0.108 nan 8.290 nan 0.000 0.422 54 D N 0.122 120.556 120.400 0.058 0.000 2.137 54 D HA -0.090 4.545 4.640 -0.007 0.000 0.202 54 D C 1.820 178.165 176.300 0.075 0.000 0.970 54 D CA 1.055 55.094 54.000 0.065 0.000 0.837 54 D CB -0.236 40.579 40.800 0.025 0.000 0.981 54 D HN 0.422 nan 8.370 nan 0.000 0.475 55 E N 0.496 120.735 120.200 0.064 0.000 2.130 55 E HA -0.144 4.201 4.350 -0.007 0.000 0.196 55 E C 2.182 178.829 176.600 0.078 0.000 0.998 55 E CA 0.704 57.138 56.400 0.057 0.000 0.806 55 E CB 0.059 29.789 29.700 0.049 0.000 0.738 55 E HN 0.093 nan 8.360 nan 0.000 0.459 56 V N 1.514 121.502 119.914 0.124 0.000 2.270 56 V HA -0.242 3.873 4.120 -0.007 0.000 0.245 56 V C 2.140 178.308 176.094 0.124 0.000 1.043 56 V CA 1.732 64.118 62.300 0.144 0.000 1.014 56 V CB -0.345 31.625 31.823 0.244 0.000 0.645 56 V HN 0.195 nan 8.190 nan 0.000 0.447 57 K N -0.151 120.352 120.400 0.171 0.000 2.113 57 K HA -0.227 4.089 4.320 -0.007 0.000 0.208 57 K C 1.839 178.484 176.600 0.076 0.000 1.047 57 K CA 1.813 58.170 56.287 0.117 0.000 0.928 57 K CB -0.387 32.196 32.500 0.139 0.000 0.716 57 K HN 0.504 nan 8.250 nan 0.000 0.446 58 D N 0.274 120.714 120.400 0.068 0.000 2.078 58 D HA -0.123 4.512 4.640 -0.007 0.000 0.193 58 D C 2.075 178.411 176.300 0.061 0.000 0.990 58 D CA 1.545 55.578 54.000 0.053 0.000 0.827 58 D CB -0.736 40.082 40.800 0.030 0.000 0.975 58 D HN 0.339 nan 8.370 nan 0.000 0.451 59 G N 0.779 109.608 108.800 0.049 0.000 2.475 59 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.220 59 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.220 59 G C 1.558 176.464 174.900 0.010 0.000 1.125 59 G CA 0.473 45.607 45.100 0.058 0.000 0.755 59 G HN 0.134 nan 8.290 nan 0.000 0.565 60 L N 0.232 121.431 121.223 -0.041 0.000 2.056 60 L HA 0.115 4.451 4.340 -0.007 0.000 0.207 60 L C 2.927 179.755 176.870 -0.070 0.000 1.078 60 L CA 1.246 55.979 54.840 -0.178 0.000 0.749 60 L CB -1.000 40.994 42.059 -0.108 0.000 0.901 60 L HN 0.189 nan 8.230 nan 0.000 0.433 61 R N -2.020 118.528 120.500 0.080 0.000 2.105 61 R HA -0.247 4.089 4.340 -0.007 0.000 0.239 61 R C 2.229 178.616 176.300 0.146 0.000 1.135 61 R CA 1.585 57.770 56.100 0.142 0.000 0.967 61 R CB -0.567 29.805 30.300 0.120 0.000 0.861 61 R HN 0.282 nan 8.270 nan 0.000 0.442 62 Y N 2.010 122.300 120.300 -0.017 0.000 2.114 62 Y HA -0.194 4.351 4.550 -0.009 0.000 0.284 62 Y C 2.019 177.887 175.900 -0.053 0.000 1.143 62 Y CA 1.679 59.765 58.100 -0.025 0.000 1.135 62 Y CB -0.313 38.125 38.460 -0.036 0.000 0.980 62 Y HN 0.051 nan 8.280 nan 0.000 0.499 63 I N -3.325 117.104 120.570 -0.236 0.000 2.353 63 I HA -0.162 4.003 4.170 -0.007 0.000 0.248 63 I C 1.930 177.881 176.117 -0.277 0.000 1.119 63 I CA 1.441 62.496 61.300 -0.409 0.000 1.417 63 I CB -0.985 36.771 38.000 -0.407 0.000 1.078 63 I HN 0.078 nan 8.210 nan 0.000 0.421 64 F N 1.167 121.045 119.950 -0.120 0.000 2.456 64 F HA 0.043 4.566 4.527 -0.006 0.000 0.298 64 F C 0.728 176.552 175.800 0.039 0.000 1.104 64 F CA 0.018 57.991 58.000 -0.046 0.000 1.435 64 F CB 0.152 39.139 39.000 -0.021 0.000 1.078 64 F HN 0.148 nan 8.300 nan 0.000 0.546 65 Q N 1.318 121.200 119.800 0.136 0.000 2.457 65 Q HA -0.206 4.130 4.340 -0.007 0.000 0.333 65 Q C -0.102 175.961 176.000 0.106 0.000 1.448 65 Q CA 1.074 56.927 55.803 0.083 0.000 0.891 65 Q CB -1.946 26.812 28.738 0.033 0.000 1.142 65 Q HN 0.390 nan 8.270 nan 0.000 0.375 66 T N -2.029 112.606 114.554 0.134 0.000 2.865 66 T HA 0.504 4.850 4.350 -0.007 0.000 0.294 66 T C 0.199 174.950 174.700 0.085 0.000 1.119 66 T CA -0.376 61.781 62.100 0.095 0.000 1.007 66 T CB 1.548 70.476 68.868 0.099 0.000 1.225 66 T HN 0.255 nan 8.240 nan 0.000 0.515 67 E N 0.645 120.879 120.200 0.058 0.000 2.583 67 E HA 0.240 4.585 4.350 -0.007 0.000 0.213 67 E C -0.294 176.332 176.600 0.043 0.000 0.989 67 E CA -0.425 56.005 56.400 0.050 0.000 0.991 67 E CB 0.317 30.039 29.700 0.036 0.000 1.040 67 E HN 0.435 nan 8.360 nan 0.000 0.481 68 N N 1.524 120.249 118.700 0.043 0.000 2.293 68 N HA -0.066 4.670 4.740 -0.007 0.000 0.253 68 N C 0.779 176.309 175.510 0.033 0.000 1.248 68 N CA 0.523 53.593 53.050 0.033 0.000 0.845 68 N CB 0.616 39.115 38.487 0.020 0.000 1.073 68 N HN 0.188 nan 8.380 nan 0.000 0.464 69 R N 1.407 121.925 120.500 0.030 0.000 2.127 69 R HA 0.089 4.425 4.340 -0.007 0.000 0.217 69 R C 0.509 176.798 176.300 -0.018 0.000 1.074 69 R CA 0.592 56.702 56.100 0.016 0.000 0.991 69 R CB 0.157 30.477 30.300 0.033 0.000 0.895 69 R HN 0.555 nan 8.270 nan 0.000 0.450 70 A N 1.733 124.557 122.820 0.008 0.000 3.063 70 A HA 0.151 4.467 4.320 -0.007 0.000 0.263 70 A C -0.517 177.039 177.584 -0.045 0.000 1.736 70 A CA 0.226 52.247 52.037 -0.027 0.000 1.408 70 A CB -0.150 18.903 19.000 0.088 0.000 1.108 70 A HN -0.018 nan 8.150 nan 0.000 0.621 71 T N 3.032 117.555 114.554 -0.050 0.000 2.797 71 T HA 0.709 5.055 4.350 -0.007 0.000 0.279 71 T C -0.050 174.567 174.700 -0.137 0.000 0.991 71 T CA -0.217 61.863 62.100 -0.033 0.000 0.979 71 T CB 1.002 69.905 68.868 0.059 0.000 0.943 71 T HN 0.772 nan 8.240 nan 0.000 0.444 72 M N 0.603 120.032 119.600 -0.284 0.000 3.604 72 M HA 0.696 5.172 4.480 -0.007 0.000 0.301 72 M C -1.780 174.013 176.300 -0.845 0.000 1.414 72 M CA -0.945 53.880 55.300 -0.792 0.000 0.860 72 M CB 1.136 33.206 32.600 -0.884 0.000 1.797 72 M HN 0.451 nan 8.290 nan 0.000 0.489 73 C N 1.321 119.772 119.300 -1.414 0.000 2.456 73 C HA 0.832 5.287 4.460 -0.007 0.000 0.325 73 C C 0.039 174.832 174.990 -0.329 0.000 1.217 73 C CA -0.533 58.115 59.018 -0.617 0.000 1.687 73 C CB 1.743 29.276 27.740 -0.344 0.000 2.270 73 C HN 0.536 nan 8.230 nan 0.000 0.499 74 V N 2.750 122.587 119.914 -0.127 0.000 2.567 74 V HA 0.272 4.388 4.120 -0.007 0.000 0.289 74 V C 0.461 176.610 176.094 0.092 0.000 1.049 74 V CA 0.001 62.295 62.300 -0.010 0.000 0.969 74 V CB 1.769 33.556 31.823 -0.059 0.000 0.995 74 V HN 0.963 nan 8.190 nan 0.000 0.471 75 S N 3.364 119.142 115.700 0.130 0.000 3.869 75 S HA 0.631 5.096 4.470 -0.007 0.000 0.241 75 S C 0.434 175.205 174.600 0.285 0.000 1.363 75 S CA 0.078 58.407 58.200 0.216 0.000 0.894 75 S CB -0.028 63.328 63.200 0.261 0.000 1.519 75 S HN 1.182 nan 8.310 nan 0.000 0.470 76 G N 0.976 109.907 108.800 0.218 0.000 2.451 76 G HA2 0.484 4.440 3.960 -0.007 0.000 0.292 76 G HA3 0.484 4.440 3.960 -0.007 0.000 0.292 76 G C -0.539 174.439 174.900 0.130 0.000 1.427 76 G CA -0.598 44.633 45.100 0.218 0.000 0.792 76 G HN 0.473 nan 8.290 nan 0.000 0.498 77 S N -0.472 115.300 115.700 0.121 0.000 2.640 77 S HA 0.596 5.061 4.470 -0.007 0.000 0.262 77 S C 2.064 176.704 174.600 0.067 0.000 1.232 77 S CA 0.797 59.056 58.200 0.098 0.000 0.988 77 S CB 1.014 64.285 63.200 0.119 0.000 1.034 77 S HN 2.037 nan 8.310 nan 0.000 0.569 78 A N 0.212 123.067 122.820 0.059 0.000 1.917 78 A HA -0.143 4.172 4.320 -0.007 0.000 0.219 78 A C 1.952 179.472 177.584 -0.107 0.000 1.182 78 A CA 2.227 54.268 52.037 0.007 0.000 0.633 78 A CB -1.901 17.099 19.000 0.001 0.000 0.819 78 A HN 0.982 nan 8.150 nan 0.000 0.448 79 H N -0.395 118.626 119.070 -0.082 0.000 2.400 79 H HA -0.155 4.396 4.556 -0.008 0.000 0.295 79 H C 2.324 177.501 175.328 -0.251 0.000 1.118 79 H CA 2.038 58.025 56.048 -0.101 0.000 1.256 79 H CB -0.148 29.617 29.762 0.006 0.000 1.365 79 H HN 0.554 nan 8.280 nan 0.000 0.502 80 A N -0.119 122.626 122.820 -0.125 0.000 1.968 80 A HA -0.001 4.315 4.320 -0.007 0.000 0.217 80 A C 2.703 179.888 177.584 -0.664 0.000 1.169 80 A CA 1.166 52.963 52.037 -0.401 0.000 0.638 80 A CB -0.900 18.054 19.000 -0.077 0.000 0.812 80 A HN 0.508 nan 8.150 nan 0.000 0.446 81 G N -0.405 108.069 108.800 -0.542 0.000 2.421 81 G HA2 -0.282 3.673 3.960 -0.007 0.000 0.216 81 G HA3 -0.282 3.673 3.960 -0.007 0.000 0.216 81 G C 1.650 175.946 174.900 -1.007 0.000 1.171 81 G CA 1.228 45.889 45.100 -0.731 0.000 0.775 81 G HN 0.464 nan 8.290 nan 0.000 0.543 82 M N 0.144 119.065 119.600 -1.131 0.000 2.065 82 M HA -0.079 4.396 4.480 -0.007 0.000 0.259 82 M C 2.563 178.628 176.300 -0.393 0.000 1.069 82 M CA 1.643 56.525 55.300 -0.697 0.000 1.110 82 M CB -0.202 32.182 32.600 -0.361 0.000 1.328 82 M HN 0.164 nan 8.290 nan 0.000 0.405 83 E N 0.466 120.410 120.200 -0.426 0.000 2.070 83 E HA -0.238 4.108 4.350 -0.007 0.000 0.197 83 E C 1.979 178.244 176.600 -0.558 0.000 1.004 83 E CA 1.708 57.909 56.400 -0.332 0.000 0.805 83 E CB -0.526 28.835 29.700 -0.566 0.000 0.744 83 E HN 0.674 nan 8.360 nan 0.000 0.451 84 A N 1.372 123.615 122.820 -0.961 0.000 1.877 84 A HA -0.200 4.115 4.320 -0.007 0.000 0.216 84 A C 2.197 179.578 177.584 -0.339 0.000 1.186 84 A CA 1.845 53.403 52.037 -0.799 0.000 0.620 84 A CB -0.388 18.218 19.000 -0.658 0.000 0.822 84 A HN 0.112 nan 8.150 nan 0.000 0.443 85 M N -0.272 119.166 119.600 -0.270 0.000 2.080 85 M HA -0.095 4.381 4.480 -0.007 0.000 0.260 85 M C 2.132 178.381 176.300 -0.086 0.000 1.068 85 M CA 1.351 56.585 55.300 -0.110 0.000 1.109 85 M CB -1.624 30.977 32.600 0.001 0.000 1.342 85 M HN 0.388 nan 8.290 nan 0.000 0.405 86 L N -0.452 120.712 121.223 -0.098 0.000 2.109 86 L HA -0.151 4.185 4.340 -0.007 0.000 0.207 86 L C 2.584 179.289 176.870 -0.275 0.000 1.086 86 L CA 1.394 56.191 54.840 -0.071 0.000 0.760 86 L CB -0.808 41.293 42.059 0.070 0.000 0.910 86 L HN 0.404 nan 8.230 nan 0.000 0.437 87 S N -1.051 114.349 115.700 -0.501 0.000 2.436 87 S HA -0.070 4.396 4.470 -0.007 0.000 0.228 87 S C 1.688 176.139 174.600 -0.248 0.000 1.014 87 S CA 0.576 58.356 58.200 -0.700 0.000 0.950 87 S CB -0.335 62.450 63.200 -0.692 0.000 0.784 87 S HN 0.402 nan 8.310 nan 0.000 0.504 88 N N 1.761 120.384 118.700 -0.128 0.000 2.173 88 N HA 0.144 4.879 4.740 -0.007 0.000 0.184 88 N C 1.616 177.096 175.510 -0.050 0.000 1.025 88 N CA 1.271 54.288 53.050 -0.055 0.000 0.852 88 N CB -0.279 38.192 38.487 -0.027 0.000 0.998 88 N HN 0.413 nan 8.380 nan 0.000 0.427 89 L N 0.885 122.078 121.223 -0.051 0.000 2.554 89 L HA 0.164 4.500 4.340 -0.007 0.000 0.226 89 L C 0.260 177.121 176.870 -0.014 0.000 1.137 89 L CA 0.329 55.157 54.840 -0.021 0.000 0.863 89 L CB -0.036 42.023 42.059 -0.000 0.000 0.985 89 L HN -0.008 nan 8.230 nan 0.000 0.451 90 L N -0.731 120.472 121.223 -0.033 0.000 2.381 90 L HA 0.448 4.784 4.340 -0.007 0.000 0.268 90 L C -0.404 176.463 176.870 -0.005 0.000 0.997 90 L CA -0.544 54.292 54.840 -0.007 0.000 0.818 90 L CB 2.346 44.413 42.059 0.013 0.000 1.310 90 L HN -0.045 nan 8.230 nan 0.000 0.416 91 E N 0.521 120.731 120.200 0.017 0.000 2.264 91 E HA 0.345 4.691 4.350 -0.007 0.000 0.260 91 E C -1.141 175.485 176.600 0.043 0.000 0.961 91 E CA -1.040 55.376 56.400 0.026 0.000 0.834 91 E CB 1.784 31.497 29.700 0.022 0.000 1.230 91 E HN 0.432 nan 8.360 nan 0.000 0.412 92 E N -0.344 119.886 120.200 0.049 0.000 2.502 92 E HA 0.074 4.420 4.350 -0.007 0.000 0.261 92 E C 0.773 177.399 176.600 0.043 0.000 0.974 92 E CA 1.721 58.154 56.400 0.054 0.000 0.936 92 E CB 0.203 29.933 29.700 0.050 0.000 0.926 92 E HN 0.737 nan 8.360 nan 0.000 0.459 93 G N 3.570 112.396 108.800 0.043 0.000 2.267 93 G HA2 -0.292 3.663 3.960 -0.007 0.000 0.257 93 G HA3 -0.292 3.663 3.960 -0.007 0.000 0.257 93 G C -0.092 174.829 174.900 0.035 0.000 0.998 93 G CA 0.180 45.302 45.100 0.036 0.000 0.620 93 G HN 0.633 nan 8.290 nan 0.000 0.529 94 D N 1.034 121.455 120.400 0.036 0.000 2.506 94 D HA 0.327 4.963 4.640 -0.007 0.000 0.234 94 D C 1.111 177.431 176.300 0.034 0.000 1.143 94 D CA 0.353 54.374 54.000 0.034 0.000 0.871 94 D CB 0.358 41.178 40.800 0.032 0.000 1.190 94 D HN 0.431 nan 8.370 nan 0.000 0.459 95 R N 0.678 121.199 120.500 0.034 0.000 2.297 95 R HA 0.511 4.846 4.340 -0.007 0.000 0.308 95 R C -0.602 175.710 176.300 0.021 0.000 1.029 95 R CA -0.702 55.416 56.100 0.029 0.000 0.929 95 R CB 1.684 32.010 30.300 0.044 0.000 1.046 95 R HN 0.167 nan 8.270 nan 0.000 0.461 96 V N 5.245 125.160 119.914 0.002 0.000 2.656 96 V HA 0.399 4.514 4.120 -0.007 0.000 0.307 96 V C -1.466 174.599 176.094 -0.048 0.000 1.051 96 V CA -1.018 61.281 62.300 -0.001 0.000 0.893 96 V CB 1.953 33.788 31.823 0.020 0.000 0.999 96 V HN 0.536 nan 8.190 nan 0.000 0.426 97 L N 7.919 129.113 121.223 -0.047 0.000 2.287 97 L HA 0.681 5.017 4.340 -0.007 0.000 0.287 97 L C -0.712 176.126 176.870 -0.054 0.000 1.022 97 L CA 0.231 55.007 54.840 -0.106 0.000 0.814 97 L CB 1.120 43.112 42.059 -0.113 0.000 1.217 97 L HN 0.615 nan 8.230 nan 0.000 0.420 98 I N 5.114 125.635 120.570 -0.081 0.000 2.406 98 I HA 0.543 4.708 4.170 -0.007 0.000 0.290 98 I C 0.084 176.130 176.117 -0.119 0.000 0.999 98 I CA -0.742 60.539 61.300 -0.031 0.000 1.124 98 I CB 1.918 39.886 38.000 -0.052 0.000 1.289 98 I HN 0.749 nan 8.210 nan 0.000 0.441 99 A N 6.901 129.611 122.820 -0.184 0.000 2.310 99 A HA 0.561 4.876 4.320 -0.007 0.000 0.300 99 A C -0.301 177.192 177.584 -0.152 0.000 1.269 99 A CA -0.316 51.425 52.037 -0.492 0.000 0.909 99 A CB 0.109 18.486 19.000 -1.038 0.000 1.144 99 A HN 0.481 nan 8.150 nan 0.000 0.540 100 V N 4.653 124.597 119.914 0.051 0.000 2.350 100 V HA 0.344 4.460 4.120 -0.007 0.000 0.276 100 V C 0.121 176.426 176.094 0.350 0.000 1.028 100 V CA -0.231 62.182 62.300 0.188 0.000 0.860 100 V CB 0.774 32.651 31.823 0.089 0.000 0.990 100 V HN 1.032 nan 8.190 nan 0.000 0.453 101 N N 3.173 122.059 118.700 0.311 0.000 2.261 101 N HA 0.300 5.036 4.740 -0.007 0.000 0.241 101 N C -0.265 175.312 175.510 0.112 0.000 1.374 101 N CA 0.390 53.555 53.050 0.192 0.000 0.802 101 N CB 1.264 39.811 38.487 0.101 0.000 1.339 101 N HN 0.691 nan 8.380 nan 0.000 0.498 102 G N -0.236 108.615 108.800 0.085 0.000 2.548 102 G HA2 0.388 4.343 3.960 -0.007 0.000 0.301 102 G HA3 0.388 4.343 3.960 -0.007 0.000 0.301 102 G C -0.246 174.586 174.900 -0.114 0.000 1.349 102 G CA -0.625 44.467 45.100 -0.014 0.000 0.792 102 G HN 0.049 nan 8.290 nan 0.000 0.481 103 I N -0.757 119.598 120.570 -0.358 0.000 2.439 103 I HA 0.047 4.213 4.170 -0.007 0.000 0.251 103 I C 1.985 177.879 176.117 -0.370 0.000 1.139 103 I CA 0.793 61.807 61.300 -0.477 0.000 1.438 103 I CB 0.032 37.597 38.000 -0.723 0.000 1.085 103 I HN 0.670 nan 8.210 nan 0.000 0.427 104 W N 0.441 121.770 121.300 0.048 0.000 2.402 104 W HA -0.045 4.611 4.660 -0.007 0.000 0.286 104 W C 2.577 179.101 176.519 0.008 0.000 1.221 104 W CA 0.663 58.035 57.345 0.044 0.000 1.257 104 W CB -0.470 29.057 29.460 0.111 0.000 1.120 104 W HN 0.087 nan 8.180 nan 0.000 0.551 105 A N 0.671 123.627 122.820 0.226 0.000 1.969 105 A HA -0.169 4.146 4.320 -0.007 0.000 0.218 105 A C 1.744 179.296 177.584 -0.053 0.000 1.169 105 A CA 1.560 53.643 52.037 0.077 0.000 0.635 105 A CB -0.606 18.501 19.000 0.178 0.000 0.810 105 A HN 0.353 nan 8.150 nan 0.000 0.445 106 E N -0.409 119.776 120.200 -0.025 0.000 2.051 106 E HA -0.176 4.170 4.350 -0.007 0.000 0.192 106 E C 2.307 178.875 176.600 -0.054 0.000 0.991 106 E CA 0.945 57.315 56.400 -0.051 0.000 0.799 106 E CB -0.136 29.525 29.700 -0.064 0.000 0.748 106 E HN 0.362 nan 8.360 nan 0.000 0.449 107 R N 0.279 120.767 120.500 -0.020 0.000 2.096 107 R HA -0.154 4.182 4.340 -0.007 0.000 0.240 107 R C 2.277 178.538 176.300 -0.065 0.000 1.139 107 R CA 1.329 57.441 56.100 0.021 0.000 0.952 107 R CB -0.704 29.683 30.300 0.146 0.000 0.854 107 R HN 0.176 nan 8.270 nan 0.000 0.436 108 A N 0.671 123.370 122.820 -0.202 0.000 1.933 108 A HA -0.096 4.219 4.320 -0.007 0.000 0.218 108 A C 2.516 179.967 177.584 -0.222 0.000 1.175 108 A CA 1.407 53.221 52.037 -0.371 0.000 0.628 108 A CB -0.509 17.885 19.000 -1.009 0.000 0.814 108 A HN 0.110 nan 8.150 nan 0.000 0.444 109 V N 0.160 119.973 119.914 -0.169 0.000 2.287 109 V HA -0.285 3.831 4.120 -0.007 0.000 0.248 109 V C 2.621 178.674 176.094 -0.069 0.000 1.053 109 V CA 2.521 64.762 62.300 -0.099 0.000 1.027 109 V CB -0.751 31.027 31.823 -0.075 0.000 0.646 109 V HN 0.763 nan 8.190 nan 0.000 0.447 110 E N 0.052 120.214 120.200 -0.062 0.000 2.118 110 E HA -0.229 4.116 4.350 -0.007 0.000 0.195 110 E C 2.070 178.630 176.600 -0.067 0.000 0.992 110 E CA 1.836 58.205 56.400 -0.052 0.000 0.804 110 E CB -0.293 29.387 29.700 -0.034 0.000 0.741 110 E HN 0.592 nan 8.360 nan 0.000 0.458 111 M N -0.587 118.976 119.600 -0.061 0.000 2.236 111 M HA -0.041 4.434 4.480 -0.007 0.000 0.266 111 M C 2.315 178.593 176.300 -0.036 0.000 1.070 111 M CA 1.226 56.477 55.300 -0.083 0.000 1.137 111 M CB 0.029 32.642 32.600 0.021 0.000 1.378 111 M HN 0.001 nan 8.290 nan 0.000 0.426 112 S N 0.491 116.212 115.700 0.035 0.000 2.383 112 S HA -0.132 4.333 4.470 -0.007 0.000 0.227 112 S C 1.713 176.351 174.600 0.063 0.000 1.026 112 S CA 1.226 59.487 58.200 0.102 0.000 0.981 112 S CB -0.305 62.916 63.200 0.035 0.000 0.818 112 S HN 0.460 nan 8.310 nan 0.000 0.472 113 E N 1.071 121.270 120.200 -0.003 0.000 2.058 113 E HA -0.134 4.212 4.350 -0.007 0.000 0.194 113 E C 2.404 178.989 176.600 -0.026 0.000 0.997 113 E CA 0.976 57.369 56.400 -0.011 0.000 0.801 113 E CB -0.096 29.586 29.700 -0.029 0.000 0.746 113 E HN 0.376 nan 8.360 nan 0.000 0.450 114 R N -0.235 120.206 120.500 -0.099 0.000 2.105 114 R HA -0.146 4.190 4.340 -0.007 0.000 0.239 114 R C 1.926 178.148 176.300 -0.130 0.000 1.135 114 R CA 1.323 57.323 56.100 -0.166 0.000 0.967 114 R CB -0.326 29.793 30.300 -0.300 0.000 0.861 114 R HN 0.349 nan 8.270 nan 0.000 0.442 115 Y N -0.124 120.199 120.300 0.039 0.000 2.632 115 Y HA 0.023 4.569 4.550 -0.008 0.000 0.301 115 Y C 1.507 177.428 175.900 0.035 0.000 1.172 115 Y CA 0.228 58.357 58.100 0.048 0.000 1.328 115 Y CB 0.364 38.859 38.460 0.059 0.000 1.016 115 Y HN 0.338 nan 8.280 nan 0.000 0.529 116 G N 0.146 109.029 108.800 0.139 0.000 2.137 116 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.237 116 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.237 116 G C 0.187 175.135 174.900 0.082 0.000 1.002 116 G CA -0.101 45.054 45.100 0.091 0.000 0.702 116 G HN 0.584 nan 8.290 nan 0.000 0.515 117 A N -0.329 122.545 122.820 0.091 0.000 2.304 117 A HA 0.606 4.922 4.320 -0.007 0.000 0.271 117 A C 0.300 177.908 177.584 0.040 0.000 1.091 117 A CA 0.434 52.510 52.037 0.065 0.000 0.812 117 A CB 0.612 19.654 19.000 0.071 0.000 1.056 117 A HN 0.674 nan 8.150 nan 0.000 0.489 118 D N 1.124 121.542 120.400 0.030 0.000 2.380 118 D HA 0.374 5.010 4.640 -0.007 0.000 0.230 118 D C -0.737 175.565 176.300 0.003 0.000 1.154 118 D CA -0.067 53.945 54.000 0.020 0.000 0.859 118 D CB 0.549 41.364 40.800 0.027 0.000 1.045 118 D HN 0.126 nan 8.370 nan 0.000 0.495 119 V N 5.763 125.671 119.914 -0.011 0.000 2.406 119 V HA 0.415 4.531 4.120 -0.007 0.000 0.272 119 V C 0.459 176.507 176.094 -0.077 0.000 1.043 119 V CA -0.624 61.652 62.300 -0.039 0.000 0.915 119 V CB 0.846 32.647 31.823 -0.036 0.000 0.988 119 V HN 0.400 nan 8.190 nan 0.000 0.466 120 R N 3.095 123.506 120.500 -0.147 0.000 2.445 120 R HA 0.634 4.969 4.340 -0.007 0.000 0.308 120 R C 0.074 176.200 176.300 -0.289 0.000 0.961 120 R CA -0.398 55.525 56.100 -0.295 0.000 0.862 120 R CB 1.859 31.795 30.300 -0.607 0.000 1.144 120 R HN 0.875 nan 8.270 nan 0.000 0.447 121 T N -0.458 113.965 114.554 -0.218 0.000 2.942 121 T HA 0.816 5.161 4.350 -0.007 0.000 0.289 121 T C 0.302 174.940 174.700 -0.104 0.000 1.044 121 T CA -0.886 61.130 62.100 -0.140 0.000 1.023 121 T CB 1.357 70.186 68.868 -0.065 0.000 1.123 121 T HN 0.561 nan 8.240 nan 0.000 0.512 122 I N -1.254 119.272 120.570 -0.074 0.000 2.569 122 I HA 0.769 4.934 4.170 -0.007 0.000 0.290 122 I C -0.786 175.412 176.117 0.136 0.000 1.088 122 I CA -1.203 60.109 61.300 0.020 0.000 1.047 122 I CB 2.108 40.110 38.000 0.003 0.000 1.237 122 I HN 0.457 nan 8.210 nan 0.000 0.421 123 E N 3.023 123.330 120.200 0.179 0.000 2.349 123 E HA 0.770 5.116 4.350 -0.007 0.000 0.265 123 E C -0.086 176.692 176.600 0.297 0.000 1.064 123 E CA -0.010 56.519 56.400 0.215 0.000 0.886 123 E CB 1.771 31.535 29.700 0.108 0.000 1.036 123 E HN 0.927 nan 8.360 nan 0.000 0.413 124 G N 2.229 111.131 108.800 0.171 0.000 2.690 124 G HA2 0.506 4.462 3.960 -0.007 0.000 0.293 124 G HA3 0.506 4.462 3.960 -0.007 0.000 0.293 124 G C -2.730 172.064 174.900 -0.177 0.000 1.399 124 G CA -1.406 43.572 45.100 -0.203 0.000 0.890 124 G HN 0.383 nan 8.290 nan 0.000 0.485 125 P HA 0.223 nan 4.420 nan 0.000 0.271 125 P C -1.901 175.327 177.300 -0.121 0.000 1.216 125 P CA -1.356 61.663 63.100 -0.136 0.000 0.776 125 P CB 1.415 33.027 31.700 -0.145 0.000 0.881 126 P HA -0.141 nan 4.420 nan 0.000 0.225 126 P C 0.456 177.832 177.300 0.127 0.000 1.148 126 P CA 1.436 64.593 63.100 0.095 0.000 0.779 126 P CB 0.024 31.869 31.700 0.242 0.000 0.780 127 D N -1.794 118.606 120.400 -0.001 0.000 2.440 127 D HA 0.106 4.741 4.640 -0.007 0.000 0.216 127 D C 0.429 176.650 176.300 -0.132 0.000 1.150 127 D CA -0.289 53.678 54.000 -0.055 0.000 0.832 127 D CB 0.179 40.800 40.800 -0.297 0.000 0.992 127 D HN 0.073 nan 8.370 nan 0.000 0.502 128 R N 0.912 121.282 120.500 -0.216 0.000 2.564 128 R HA 0.382 4.718 4.340 -0.007 0.000 0.284 128 R C -2.887 173.150 176.300 -0.438 0.000 1.031 128 R CA -1.559 54.322 56.100 -0.364 0.000 0.904 128 R CB 2.509 32.636 30.300 -0.288 0.000 1.199 128 R HN -0.111 nan 8.270 nan 0.000 0.443 129 P HA 0.086 nan 4.420 nan 0.000 0.272 129 P C -0.769 176.334 177.300 -0.327 0.000 1.230 129 P CA -0.053 62.852 63.100 -0.325 0.000 0.788 129 P CB 0.497 32.063 31.700 -0.224 0.000 0.949 130 F N 0.307 120.217 119.950 -0.066 0.000 2.495 130 F HA 0.108 4.631 4.527 -0.008 0.000 0.365 130 F C 1.806 177.576 175.800 -0.050 0.000 1.090 130 F CA 0.248 58.220 58.000 -0.046 0.000 1.235 130 F CB 0.169 39.156 39.000 -0.023 0.000 1.119 130 F HN 0.229 nan 8.300 nan 0.000 0.562 131 S N 3.850 119.617 115.700 0.112 0.000 2.603 131 S HA 0.197 4.662 4.470 -0.007 0.000 0.268 131 S C 1.153 175.788 174.600 0.057 0.000 1.317 131 S CA -0.843 57.391 58.200 0.057 0.000 1.012 131 S CB 0.855 64.073 63.200 0.032 0.000 0.926 131 S HN 0.787 nan 8.310 nan 0.000 0.539 132 L N 0.807 122.042 121.223 0.019 0.000 2.012 132 L HA -0.169 4.166 4.340 -0.007 0.000 0.210 132 L C 2.626 179.496 176.870 -0.000 0.000 1.073 132 L CA 1.895 56.732 54.840 -0.004 0.000 0.748 132 L CB -0.589 41.458 42.059 -0.020 0.000 0.891 132 L HN 0.769 nan 8.230 nan 0.000 0.431 133 E N -0.712 119.493 120.200 0.008 0.000 2.031 133 E HA -0.192 4.154 4.350 -0.007 0.000 0.193 133 E C 1.996 178.606 176.600 0.016 0.000 0.994 133 E CA 1.879 58.283 56.400 0.008 0.000 0.800 133 E CB -0.692 29.014 29.700 0.010 0.000 0.752 133 E HN 0.371 nan 8.360 nan 0.000 0.447 134 T N 1.401 115.980 114.554 0.042 0.000 2.624 134 T HA -0.207 4.139 4.350 -0.007 0.000 0.268 134 T C 1.893 176.615 174.700 0.037 0.000 1.041 134 T CA 1.487 63.627 62.100 0.068 0.000 1.159 134 T CB -0.445 68.512 68.868 0.148 0.000 0.863 134 T HN 0.056 nan 8.240 nan 0.000 0.434 135 L N 0.629 121.863 121.223 0.019 0.000 2.027 135 L HA -0.072 4.263 4.340 -0.007 0.000 0.206 135 L C 3.145 179.981 176.870 -0.057 0.000 1.074 135 L CA 1.262 56.078 54.840 -0.039 0.000 0.745 135 L CB -0.853 41.173 42.059 -0.055 0.000 0.898 135 L HN 0.257 nan 8.230 nan 0.000 0.433 136 A N 0.466 123.254 122.820 -0.053 0.000 1.892 136 A HA -0.291 4.024 4.320 -0.007 0.000 0.218 136 A C 2.455 179.980 177.584 -0.098 0.000 1.188 136 A CA 2.250 54.239 52.037 -0.081 0.000 0.631 136 A CB -0.719 18.255 19.000 -0.044 0.000 0.822 136 A HN 0.433 nan 8.150 nan 0.000 0.447 137 R N -0.336 120.135 120.500 -0.050 0.000 2.073 137 R HA -0.068 4.267 4.340 -0.007 0.000 0.234 137 R C 2.277 178.552 176.300 -0.041 0.000 1.134 137 R CA 1.606 57.681 56.100 -0.042 0.000 0.952 137 R CB -0.555 29.737 30.300 -0.013 0.000 0.850 137 R HN 0.386 nan 8.270 nan 0.000 0.433 138 A N 1.347 124.163 122.820 -0.006 0.000 1.948 138 A HA -0.162 4.154 4.320 -0.007 0.000 0.220 138 A C 2.192 179.819 177.584 0.072 0.000 1.177 138 A CA 1.652 53.730 52.037 0.068 0.000 0.636 138 A CB -0.530 18.498 19.000 0.047 0.000 0.815 138 A HN 0.422 nan 8.150 nan 0.000 0.449 139 I N -0.898 119.638 120.570 -0.058 0.000 2.163 139 I HA -0.258 3.907 4.170 -0.007 0.000 0.240 139 I C 2.535 178.542 176.117 -0.184 0.000 1.081 139 I CA 1.736 62.961 61.300 -0.125 0.000 1.353 139 I CB -0.533 37.330 38.000 -0.228 0.000 1.054 139 I HN 0.384 nan 8.210 nan 0.000 0.407 140 E N 0.871 120.890 120.200 -0.300 0.000 2.049 140 E HA -0.284 4.062 4.350 -0.007 0.000 0.198 140 E C 2.272 178.814 176.600 -0.096 0.000 1.007 140 E CA 1.470 57.752 56.400 -0.196 0.000 0.809 140 E CB -0.227 29.399 29.700 -0.124 0.000 0.749 140 E HN 0.402 nan 8.360 nan 0.000 0.450 141 L N 0.031 121.182 121.223 -0.121 0.000 2.013 141 L HA -0.275 4.060 4.340 -0.007 0.000 0.212 141 L C 1.727 178.424 176.870 -0.288 0.000 1.073 141 L CA 1.885 56.587 54.840 -0.231 0.000 0.753 141 L CB -0.120 41.735 42.059 -0.339 0.000 0.890 141 L HN 0.302 nan 8.230 nan 0.000 0.432 142 H N -1.697 117.352 119.070 -0.035 0.000 2.622 142 H HA 0.114 4.666 4.556 -0.007 0.000 0.269 142 H C 0.118 175.441 175.328 -0.009 0.000 0.977 142 H CA -0.293 55.743 56.048 -0.020 0.000 1.179 142 H CB 0.440 30.188 29.762 -0.024 0.000 1.458 142 H HN 0.176 nan 8.280 nan 0.000 0.531 143 Q N 0.825 120.673 119.800 0.081 0.000 2.423 143 Q HA -0.137 4.198 4.340 -0.007 0.000 0.332 143 Q C -2.389 173.657 176.000 0.076 0.000 1.355 143 Q CA 0.403 56.250 55.803 0.074 0.000 0.947 143 Q CB -1.454 27.325 28.738 0.068 0.000 1.189 143 Q HN 0.514 nan 8.270 nan 0.000 0.418 144 P HA 0.093 nan 4.420 nan 0.000 0.276 144 P C 0.632 177.961 177.300 0.048 0.000 1.252 144 P CA -0.309 62.822 63.100 0.052 0.000 0.802 144 P CB 0.941 32.657 31.700 0.026 0.000 1.035 145 K N -0.304 120.121 120.400 0.042 0.000 2.137 145 K HA 0.060 4.375 4.320 -0.007 0.000 0.202 145 K C -0.090 176.535 176.600 0.042 0.000 1.052 145 K CA 0.896 57.209 56.287 0.043 0.000 0.961 145 K CB 0.041 32.563 32.500 0.037 0.000 0.741 145 K HN 0.479 nan 8.250 nan 0.000 0.452 146 C N 0.365 119.689 119.300 0.039 0.000 2.802 146 C HA 0.525 4.981 4.460 -0.007 0.000 0.307 146 C C -1.164 173.849 174.990 0.038 0.000 1.222 146 C CA -1.321 57.723 59.018 0.044 0.000 1.580 146 C CB 1.354 29.133 27.740 0.066 0.000 2.119 146 C HN 0.354 nan 8.230 nan 0.000 0.479 147 L N 2.168 123.408 121.223 0.028 0.000 2.341 147 L HA 0.722 5.058 4.340 -0.007 0.000 0.278 147 L C -1.093 175.816 176.870 0.066 0.000 1.005 147 L CA -0.218 54.633 54.840 0.018 0.000 0.818 147 L CB 0.902 42.936 42.059 -0.041 0.000 1.259 147 L HN 0.674 nan 8.230 nan 0.000 0.418 148 F N 5.929 125.850 119.950 -0.050 0.000 2.427 148 F HA 0.696 5.219 4.527 -0.007 0.000 0.346 148 F C -1.399 174.379 175.800 -0.037 0.000 1.120 148 F CA -0.565 57.423 58.000 -0.020 0.000 1.033 148 F CB 1.015 40.020 39.000 0.009 0.000 1.126 148 F HN 0.367 nan 8.300 nan 0.000 0.462 149 L N 5.498 126.458 121.223 -0.437 0.000 2.385 149 L HA 0.395 4.730 4.340 -0.007 0.000 0.273 149 L C -0.208 176.452 176.870 -0.349 0.000 0.990 149 L CA -0.895 53.815 54.840 -0.217 0.000 0.821 149 L CB 2.312 44.295 42.059 -0.127 0.000 1.279 149 L HN 0.542 nan 8.230 nan 0.000 0.412 150 T N 0.853 115.430 114.554 0.039 0.000 2.834 150 T HA 0.034 4.379 4.350 -0.007 0.000 0.298 150 T C 0.598 175.369 174.700 0.119 0.000 0.966 150 T CA 0.035 62.198 62.100 0.104 0.000 1.141 150 T CB 0.930 69.987 68.868 0.314 0.000 0.905 150 T HN 0.499 nan 8.240 nan 0.000 0.535 151 H N 3.432 122.478 119.070 -0.041 0.000 2.268 151 H HA 0.270 4.822 4.556 -0.007 0.000 0.313 151 H C 1.323 176.688 175.328 0.061 0.000 1.056 151 H CA 1.400 57.465 56.048 0.028 0.000 1.369 151 H CB -0.469 29.331 29.762 0.064 0.000 1.422 151 H HN 0.662 nan 8.280 nan 0.000 0.520 152 G N 0.874 109.586 108.800 -0.147 0.000 2.335 152 G HA2 0.232 4.188 3.960 -0.007 0.000 0.314 152 G HA3 0.232 4.188 3.960 -0.007 0.000 0.314 152 G C -1.094 173.824 174.900 0.030 0.000 1.129 152 G CA -0.471 44.550 45.100 -0.131 0.000 0.912 152 G HN 0.432 nan 8.290 nan 0.000 0.443 153 D N 2.175 122.645 120.400 0.116 0.000 2.396 153 D HA 0.136 4.772 4.640 -0.007 0.000 0.225 153 D C 1.552 178.004 176.300 0.253 0.000 1.121 153 D CA -0.303 53.857 54.000 0.267 0.000 0.853 153 D CB 1.296 42.236 40.800 0.235 0.000 1.043 153 D HN 0.323 nan 8.370 nan 0.000 0.500 154 S N 1.330 117.269 115.700 0.399 0.000 2.607 154 S HA -0.115 4.350 4.470 -0.007 0.000 0.224 154 S C 1.623 176.359 174.600 0.228 0.000 0.969 154 S CA 0.492 58.867 58.200 0.293 0.000 0.927 154 S CB -0.080 63.303 63.200 0.306 0.000 0.772 154 S HN 0.357 nan 8.310 nan 0.000 0.533 155 S N 1.343 117.138 115.700 0.159 0.000 2.501 155 S HA 0.068 4.533 4.470 -0.007 0.000 0.220 155 S C 1.689 176.187 174.600 -0.170 0.000 0.997 155 S CA 0.488 58.642 58.200 -0.076 0.000 0.919 155 S CB -0.316 62.722 63.200 -0.269 0.000 0.778 155 S HN 0.694 nan 8.310 nan 0.000 0.523 156 S N -0.393 115.254 115.700 -0.088 0.000 2.741 156 S HA 0.569 5.035 4.470 -0.007 0.000 0.245 156 S C 1.509 176.126 174.600 0.029 0.000 1.083 156 S CA 0.404 58.518 58.200 -0.144 0.000 0.873 156 S CB -0.100 63.121 63.200 0.036 0.000 0.814 156 S HN 1.467 nan 8.310 nan 0.000 0.476 157 G N 1.159 110.004 108.800 0.074 0.000 2.134 157 G HA2 -0.151 3.804 3.960 -0.007 0.000 0.209 157 G HA3 -0.151 3.804 3.960 -0.007 0.000 0.209 157 G C -0.375 174.591 174.900 0.110 0.000 0.993 157 G CA 0.041 45.200 45.100 0.099 0.000 0.669 157 G HN 0.644 nan 8.290 nan 0.000 0.519 158 L N 0.776 122.063 121.223 0.107 0.000 2.292 158 L HA 0.844 5.180 4.340 -0.007 0.000 0.284 158 L C 0.004 176.907 176.870 0.056 0.000 1.065 158 L CA -1.195 53.700 54.840 0.091 0.000 0.806 158 L CB 1.312 43.421 42.059 0.085 0.000 1.175 158 L HN 0.243 nan 8.230 nan 0.000 0.431 159 L N 4.741 125.993 121.223 0.048 0.000 2.280 159 L HA 0.474 4.809 4.340 -0.007 0.000 0.287 159 L C -0.561 176.339 176.870 0.049 0.000 1.023 159 L CA -0.269 54.569 54.840 -0.002 0.000 0.819 159 L CB 1.291 43.343 42.059 -0.013 0.000 1.212 159 L HN 0.769 nan 8.230 nan 0.000 0.420 160 Q N 7.311 127.159 119.800 0.080 0.000 2.349 160 Q HA 0.471 4.807 4.340 -0.007 0.000 0.254 160 Q C -2.456 173.652 176.000 0.179 0.000 0.980 160 Q CA -1.865 54.021 55.803 0.139 0.000 0.924 160 Q CB 1.073 29.923 28.738 0.187 0.000 1.209 160 Q HN 0.414 nan 8.270 nan 0.000 0.445 161 P HA -0.033 nan 4.420 nan 0.000 0.267 161 P C -0.463 176.750 177.300 -0.145 0.000 1.200 161 P CA 0.373 63.455 63.100 -0.031 0.000 0.772 161 P CB 0.641 32.317 31.700 -0.039 0.000 0.855 162 L N 0.147 121.121 121.223 -0.415 0.000 2.803 162 L HA 0.180 4.515 4.340 -0.007 0.000 0.246 162 L C 0.378 176.888 176.870 -0.598 0.000 1.100 162 L CA -0.002 54.549 54.840 -0.483 0.000 0.919 162 L CB -0.232 41.502 42.059 -0.542 0.000 1.285 162 L HN 0.258 nan 8.230 nan 0.000 0.522 163 E N 1.328 121.028 120.200 -0.834 0.000 2.652 163 E HA 0.200 4.546 4.350 -0.007 0.000 0.255 163 E C 1.177 177.593 176.600 -0.307 0.000 0.952 163 E CA 1.310 57.325 56.400 -0.642 0.000 0.947 163 E CB 0.055 29.465 29.700 -0.483 0.000 0.912 163 E HN 0.356 nan 8.360 nan 0.000 0.489 164 G N 1.494 110.172 108.800 -0.204 0.000 2.299 164 G HA2 -0.367 3.588 3.960 -0.007 0.000 0.237 164 G HA3 -0.367 3.588 3.960 -0.007 0.000 0.237 164 G C 1.155 175.990 174.900 -0.109 0.000 1.027 164 G CA 0.145 45.176 45.100 -0.115 0.000 0.619 164 G HN 0.398 nan 8.290 nan 0.000 0.513 165 V N 1.671 121.497 119.914 -0.146 0.000 2.287 165 V HA 0.019 4.135 4.120 -0.007 0.000 0.248 165 V C 3.146 179.146 176.094 -0.157 0.000 1.053 165 V CA 3.171 65.390 62.300 -0.135 0.000 1.027 165 V CB -1.346 30.391 31.823 -0.142 0.000 0.646 165 V HN 0.816 nan 8.190 nan 0.000 0.447 166 G N -0.968 107.727 108.800 -0.176 0.000 2.446 166 G HA2 -0.375 3.580 3.960 -0.007 0.000 0.217 166 G HA3 -0.375 3.580 3.960 -0.007 0.000 0.217 166 G C 1.548 176.202 174.900 -0.410 0.000 1.168 166 G CA 1.119 46.034 45.100 -0.309 0.000 0.771 166 G HN 0.550 nan 8.290 nan 0.000 0.551 167 Q N -0.062 119.646 119.800 -0.153 0.000 2.112 167 Q HA -0.125 4.210 4.340 -0.007 0.000 0.206 167 Q C 2.530 178.522 176.000 -0.012 0.000 0.987 167 Q CA 1.559 57.348 55.803 -0.024 0.000 0.858 167 Q CB -0.247 28.498 28.738 0.012 0.000 0.905 167 Q HN 0.609 nan 8.270 nan 0.000 0.420 168 I N -0.201 120.350 120.570 -0.032 0.000 2.252 168 I HA -0.329 3.836 4.170 -0.007 0.000 0.245 168 I C 2.447 178.605 176.117 0.069 0.000 1.102 168 I CA 0.715 62.039 61.300 0.040 0.000 1.385 168 I CB -0.427 37.571 38.000 -0.003 0.000 1.064 168 I HN 0.403 nan 8.210 nan 0.000 0.414 169 C N 0.299 119.552 119.300 -0.078 0.000 2.413 169 C HA -0.187 4.269 4.460 -0.007 0.000 0.276 169 C C 2.814 177.819 174.990 0.026 0.000 1.248 169 C CA 0.694 59.670 59.018 -0.070 0.000 1.742 169 C CB -1.511 26.113 27.740 -0.194 0.000 2.017 169 C HN 0.506 nan 8.230 nan 0.000 0.481 170 H N 0.609 119.712 119.070 0.055 0.000 2.357 170 H HA -0.108 4.444 4.556 -0.008 0.000 0.301 170 H C 2.269 177.611 175.328 0.024 0.000 1.082 170 H CA 1.415 57.483 56.048 0.033 0.000 1.342 170 H CB -0.772 29.000 29.762 0.016 0.000 1.389 170 H HN 0.635 nan 8.280 nan 0.000 0.511 171 Q N -0.041 119.840 119.800 0.136 0.000 2.135 171 Q HA -0.136 4.200 4.340 -0.007 0.000 0.204 171 Q C 1.009 176.923 176.000 -0.143 0.000 0.981 171 Q CA 1.183 56.978 55.803 -0.013 0.000 0.856 171 Q CB 0.026 28.739 28.738 -0.043 0.000 0.902 171 Q HN 0.687 nan 8.270 nan 0.000 0.425 172 H N -0.702 118.389 119.070 0.034 0.000 2.505 172 H HA 0.100 4.651 4.556 -0.007 0.000 0.289 172 H C -0.498 174.852 175.328 0.036 0.000 1.052 172 H CA -0.034 56.031 56.048 0.027 0.000 1.156 172 H CB 0.485 30.257 29.762 0.016 0.000 1.507 172 H HN 0.208 nan 8.280 nan 0.000 0.548 173 D N 0.728 121.204 120.400 0.126 0.000 2.718 173 D HA -0.170 4.466 4.640 -0.007 0.000 0.242 173 D C -0.832 175.532 176.300 0.108 0.000 1.123 173 D CA 0.372 54.434 54.000 0.103 0.000 0.690 173 D CB -1.302 39.537 40.800 0.065 0.000 1.059 173 D HN 0.384 nan 8.370 nan 0.000 0.429 174 C N 0.837 120.212 119.300 0.126 0.000 2.563 174 C HA 0.722 5.177 4.460 -0.007 0.000 0.314 174 C C -0.170 174.875 174.990 0.092 0.000 1.199 174 C CA -0.906 58.164 59.018 0.086 0.000 1.564 174 C CB 0.667 28.441 27.740 0.056 0.000 2.173 174 C HN 0.343 nan 8.230 nan 0.000 0.485 175 L N 4.597 125.863 121.223 0.071 0.000 2.350 175 L HA 0.494 4.829 4.340 -0.007 0.000 0.275 175 L C -0.266 176.612 176.870 0.014 0.000 1.099 175 L CA -0.619 54.264 54.840 0.072 0.000 0.808 175 L CB 1.126 43.223 42.059 0.063 0.000 1.149 175 L HN 0.505 nan 8.230 nan 0.000 0.442 176 L N 4.610 125.825 121.223 -0.013 0.000 2.265 176 L HA 0.498 4.834 4.340 -0.007 0.000 0.289 176 L C -0.490 176.350 176.870 -0.051 0.000 1.033 176 L CA 0.113 54.916 54.840 -0.062 0.000 0.814 176 L CB 0.762 42.751 42.059 -0.116 0.000 1.203 176 L HN 0.327 nan 8.230 nan 0.000 0.423 177 I N 5.997 126.524 120.570 -0.072 0.000 2.339 177 I HA 0.445 4.610 4.170 -0.007 0.000 0.290 177 I C -0.594 175.333 176.117 -0.317 0.000 0.994 177 I CA -0.765 60.470 61.300 -0.109 0.000 1.191 177 I CB 1.662 39.674 38.000 0.020 0.000 1.343 177 I HN 0.255 nan 8.210 nan 0.000 0.458 178 V N 4.555 124.289 119.914 -0.300 0.000 2.628 178 V HA 0.285 4.400 4.120 -0.007 0.000 0.306 178 V C -0.328 175.423 176.094 -0.572 0.000 1.045 178 V CA -0.616 61.445 62.300 -0.398 0.000 0.905 178 V CB 2.182 33.924 31.823 -0.135 0.000 0.997 178 V HN 0.664 nan 8.190 nan 0.000 0.436 179 D N 3.534 123.529 120.400 -0.674 0.000 2.428 179 D HA 0.417 5.052 4.640 -0.007 0.000 0.221 179 D C 0.434 176.421 176.300 -0.521 0.000 1.123 179 D CA -0.330 53.159 54.000 -0.853 0.000 0.869 179 D CB 1.718 42.237 40.800 -0.468 0.000 1.032 179 D HN 0.629 nan 8.370 nan 0.000 0.506 180 A N 3.649 126.128 122.820 -0.569 0.000 2.415 180 A HA 0.164 4.479 4.320 -0.007 0.000 0.248 180 A C 1.945 179.349 177.584 -0.301 0.000 1.299 180 A CA -0.215 51.617 52.037 -0.341 0.000 0.899 180 A CB -0.062 18.622 19.000 -0.528 0.000 0.997 180 A HN 0.475 nan 8.150 nan 0.000 0.506 181 V N -0.264 119.434 119.914 -0.359 0.000 2.317 181 V HA -0.332 3.784 4.120 -0.007 0.000 0.251 181 V C 2.704 178.681 176.094 -0.196 0.000 1.065 181 V CA 2.465 64.608 62.300 -0.261 0.000 1.049 181 V CB -0.722 30.913 31.823 -0.313 0.000 0.651 181 V HN 0.648 nan 8.190 nan 0.000 0.450 182 A N -0.679 122.031 122.820 -0.184 0.000 2.303 182 A HA 0.127 4.443 4.320 -0.007 0.000 0.217 182 A C 2.236 179.760 177.584 -0.101 0.000 1.205 182 A CA 0.921 52.888 52.037 -0.117 0.000 0.875 182 A CB -0.019 18.936 19.000 -0.074 0.000 0.910 182 A HN 0.618 nan 8.150 nan 0.000 0.501 183 S N -0.770 114.858 115.700 -0.119 0.000 2.460 183 S HA 0.226 4.691 4.470 -0.007 0.000 0.226 183 S C 0.520 175.078 174.600 -0.069 0.000 1.057 183 S CA -0.234 57.908 58.200 -0.096 0.000 0.948 183 S CB -0.726 62.396 63.200 -0.129 0.000 0.822 183 S HN 0.226 nan 8.310 nan 0.000 0.512 184 L N 2.669 123.813 121.223 -0.131 0.000 2.615 184 L HA 0.071 4.407 4.340 -0.007 0.000 0.284 184 L C 0.629 177.415 176.870 -0.140 0.000 1.237 184 L CA 0.730 55.462 54.840 -0.181 0.000 0.905 184 L CB -0.497 41.398 42.059 -0.273 0.000 1.149 184 L HN 0.727 nan 8.230 nan 0.000 0.499 185 C N 1.773 120.994 119.300 -0.132 0.000 4.593 185 C HA -0.167 4.289 4.460 -0.007 0.000 0.263 185 C C 1.543 176.491 174.990 -0.069 0.000 1.378 185 C CA 0.631 59.582 59.018 -0.111 0.000 1.666 185 C CB -2.630 25.042 27.740 -0.113 0.000 1.603 185 C HN 1.113 nan 8.230 nan 0.000 0.704 186 G N -1.194 107.576 108.800 -0.051 0.000 2.759 186 G HA2 0.481 4.436 3.960 -0.007 0.000 0.208 186 G HA3 0.481 4.436 3.960 -0.007 0.000 0.208 186 G C 0.162 175.062 174.900 0.000 0.000 1.076 186 G CA 1.031 46.113 45.100 -0.029 0.000 0.789 186 G HN 1.550 nan 8.290 nan 0.000 0.546 187 V N -3.258 116.671 119.914 0.026 0.000 3.147 187 V HA 0.713 4.829 4.120 -0.007 0.000 0.306 187 V C -3.090 173.061 176.094 0.095 0.000 1.209 187 V CA -2.714 59.637 62.300 0.084 0.000 1.023 187 V CB 1.833 33.736 31.823 0.133 0.000 1.059 187 V HN -0.088 nan 8.190 nan 0.000 0.435 188 P HA 0.323 nan 4.420 nan 0.000 0.266 188 P C -1.267 175.952 177.300 -0.134 0.000 1.193 188 P CA 0.569 63.630 63.100 -0.065 0.000 0.770 188 P CB -0.009 31.781 31.700 0.149 0.000 0.836 189 F N 2.999 122.382 119.950 -0.945 0.000 2.605 189 F HA 0.416 4.938 4.527 -0.008 0.000 0.320 189 F C -1.666 173.207 175.800 -1.545 0.000 1.159 189 F CA -0.593 56.777 58.000 -1.050 0.000 0.999 189 F CB 1.242 40.017 39.000 -0.375 0.000 1.258 189 F HN 0.216 nan 8.300 nan 0.000 0.464 190 Y N 7.592 126.793 120.300 -1.831 0.000 2.681 190 Y HA 0.259 4.804 4.550 -0.008 0.000 0.347 190 Y C 1.052 176.321 175.900 -1.051 0.000 1.029 190 Y CA -0.710 56.670 58.100 -1.200 0.000 1.279 190 Y CB 1.482 39.197 38.460 -1.242 0.000 1.096 190 Y HN 0.730 nan 8.280 nan 0.000 0.580 191 M N 0.580 119.902 119.600 -0.462 0.000 2.082 191 M HA -0.261 4.214 4.480 -0.007 0.000 0.258 191 M C 0.667 176.886 176.300 -0.136 0.000 1.069 191 M CA 2.237 57.401 55.300 -0.227 0.000 1.102 191 M CB 0.123 32.779 32.600 0.093 0.000 1.336 191 M HN 0.647 nan 8.290 nan 0.000 0.404 192 D N -0.068 120.282 120.400 -0.082 0.000 2.110 192 D HA -0.095 4.541 4.640 -0.007 0.000 0.202 192 D C 1.936 178.225 176.300 -0.019 0.000 0.975 192 D CA 1.182 55.166 54.000 -0.027 0.000 0.839 192 D CB -0.271 40.523 40.800 -0.009 0.000 0.996 192 D HN 0.315 nan 8.370 nan 0.000 0.464 193 K N 0.002 120.359 120.400 -0.073 0.000 2.074 193 K HA -0.158 4.158 4.320 -0.007 0.000 0.209 193 K C 1.459 178.151 176.600 0.153 0.000 1.048 193 K CA 0.971 57.240 56.287 -0.031 0.000 0.926 193 K CB -0.176 32.221 32.500 -0.171 0.000 0.713 193 K HN 0.265 nan 8.250 nan 0.000 0.444 194 W N 1.586 122.833 121.300 -0.088 0.000 3.310 194 W HA 0.023 4.679 4.660 -0.007 0.000 0.259 194 W C -0.250 176.207 176.519 -0.104 0.000 1.324 194 W CA 0.173 57.439 57.345 -0.131 0.000 1.636 194 W CB -1.014 28.297 29.460 -0.248 0.000 1.104 194 W HN 0.262 nan 8.180 nan 0.000 0.722 195 E N -1.600 118.693 120.200 0.154 0.000 2.791 195 E HA -0.255 4.091 4.350 -0.007 0.000 0.271 195 E C -0.150 176.549 176.600 0.165 0.000 1.044 195 E CA 0.585 57.094 56.400 0.181 0.000 0.814 195 E CB -2.289 27.504 29.700 0.154 0.000 1.400 195 E HN 0.242 nan 8.360 nan 0.000 0.423 196 I N 0.991 121.611 120.570 0.084 0.000 2.396 196 I HA 0.097 4.263 4.170 -0.007 0.000 0.292 196 I C 1.218 177.362 176.117 0.044 0.000 0.999 196 I CA -0.186 61.133 61.300 0.032 0.000 1.310 196 I CB 0.934 38.933 38.000 -0.001 0.000 1.404 196 I HN 0.002 nan 8.210 nan 0.000 0.496 197 D N 4.950 125.376 120.400 0.042 0.000 2.327 197 D HA 0.207 4.843 4.640 -0.007 0.000 0.205 197 D C 0.284 176.574 176.300 -0.016 0.000 0.989 197 D CA 0.537 54.561 54.000 0.040 0.000 0.873 197 D CB 0.864 41.713 40.800 0.081 0.000 0.955 197 D HN 0.559 nan 8.370 nan 0.000 0.515 198 A N 0.851 123.643 122.820 -0.047 0.000 2.512 198 A HA 0.500 4.816 4.320 -0.007 0.000 0.294 198 A C -1.395 176.118 177.584 -0.117 0.000 1.054 198 A CA -0.519 51.473 52.037 -0.074 0.000 0.756 198 A CB 1.787 20.773 19.000 -0.023 0.000 1.293 198 A HN -0.051 nan 8.150 nan 0.000 0.395 199 V N 3.453 123.231 119.914 -0.227 0.000 3.007 199 V HA 0.948 5.064 4.120 -0.007 0.000 0.311 199 V C -1.842 174.085 176.094 -0.277 0.000 1.120 199 V CA -0.750 61.346 62.300 -0.340 0.000 0.980 199 V CB 2.382 33.900 31.823 -0.507 0.000 1.033 199 V HN 1.493 nan 8.190 nan 0.000 0.429 200 Y N 1.600 121.745 120.300 -0.258 0.000 2.562 200 Y HA 0.911 5.456 4.550 -0.007 0.000 0.345 200 Y C -0.335 175.552 175.900 -0.021 0.000 1.045 200 Y CA -0.501 57.539 58.100 -0.100 0.000 1.028 200 Y CB 1.615 40.013 38.460 -0.105 0.000 1.297 200 Y HN 0.663 nan 8.280 nan 0.000 0.463 201 T N -0.185 114.473 114.554 0.173 0.000 2.762 201 T HA 0.867 5.212 4.350 -0.007 0.000 0.272 201 T C -0.161 174.570 174.700 0.051 0.000 0.982 201 T CA -0.688 61.414 62.100 0.003 0.000 1.013 201 T CB 1.476 70.311 68.868 -0.055 0.000 1.309 201 T HN 1.118 nan 8.240 nan 0.000 0.572 202 G N -1.166 107.619 108.800 -0.025 0.000 2.482 202 G HA2 0.578 4.533 3.960 -0.007 0.000 0.317 202 G HA3 0.578 4.533 3.960 -0.007 0.000 0.317 202 G C 0.721 175.605 174.900 -0.027 0.000 1.241 202 G CA -0.335 44.758 45.100 -0.010 0.000 0.967 202 G HN 0.847 nan 8.290 nan 0.000 0.482 203 A N 0.749 123.567 122.820 -0.004 0.000 1.877 203 A HA 0.022 4.337 4.320 -0.007 0.000 0.216 203 A C 1.707 179.289 177.584 -0.003 0.000 1.186 203 A CA 1.656 53.691 52.037 -0.004 0.000 0.620 203 A CB -0.472 18.540 19.000 0.020 0.000 0.822 203 A HN 0.752 nan 8.150 nan 0.000 0.443 207 L N 2.555 123.747 121.223 -0.052 0.000 2.079 207 L HA 0.281 4.617 4.340 -0.007 0.000 0.210 207 L C 1.885 178.744 176.870 -0.018 0.000 1.081 207 L CA 2.589 57.403 54.840 -0.044 0.000 0.752 207 L CB -0.924 41.102 42.059 -0.056 0.000 0.896 207 L HN 0.791 nan 8.230 nan 0.000 0.433 208 G N -1.081 107.715 108.800 -0.008 0.000 2.256 208 G HA2 -0.051 3.905 3.960 -0.007 0.000 0.272 208 G HA3 -0.051 3.905 3.960 -0.007 0.000 0.272 208 G C 0.180 175.089 174.900 0.016 0.000 1.076 208 G CA 0.167 45.271 45.100 0.008 0.000 0.882 208 G HN 0.694 nan 8.290 nan 0.000 0.497 209 A N 0.077 122.907 122.820 0.016 0.000 2.354 209 A HA 1.011 5.326 4.320 -0.007 0.000 0.321 209 A C -2.135 175.470 177.584 0.034 0.000 1.125 209 A CA -1.640 50.413 52.037 0.027 0.000 0.799 209 A CB 1.943 20.956 19.000 0.021 0.000 1.293 209 A HN 0.207 nan 8.150 nan 0.000 0.452 210 P HA 0.302 nan 4.420 nan 0.000 0.274 210 P C -2.685 174.646 177.300 0.051 0.000 1.231 210 P CA -1.175 61.955 63.100 0.049 0.000 0.790 210 P CB -0.011 31.721 31.700 0.054 0.000 0.951 211 P HA 0.137 nan 4.420 nan 0.000 0.272 211 P C 0.693 178.034 177.300 0.069 0.000 1.230 211 P CA 0.457 63.593 63.100 0.061 0.000 0.788 211 P CB 0.269 32.009 31.700 0.067 0.000 0.949 212 G N 0.257 109.104 108.800 0.077 0.000 2.205 212 G HA2 -0.131 3.824 3.960 -0.007 0.000 0.180 212 G HA3 -0.131 3.824 3.960 -0.007 0.000 0.180 212 G C -0.287 174.678 174.900 0.107 0.000 1.004 212 G CA -0.068 45.088 45.100 0.094 0.000 0.670 212 G HN 0.620 nan 8.290 nan 0.000 0.496 213 I N 1.141 121.765 120.570 0.091 0.000 2.619 213 I HA 0.674 4.839 4.170 -0.007 0.000 0.292 213 I C -1.171 174.982 176.117 0.061 0.000 1.100 213 I CA -0.626 60.731 61.300 0.096 0.000 1.043 213 I CB 2.230 40.296 38.000 0.110 0.000 1.239 213 I HN -0.035 nan 8.210 nan 0.000 0.420 214 T N 7.675 122.254 114.554 0.041 0.000 2.864 214 T HA 0.436 4.781 4.350 -0.007 0.000 0.299 214 T C -2.684 172.014 174.700 -0.004 0.000 1.011 214 T CA -1.060 61.053 62.100 0.022 0.000 0.975 214 T CB 1.617 70.487 68.868 0.003 0.000 0.962 214 T HN 0.281 nan 8.240 nan 0.000 0.448 215 P HA 0.363 nan 4.420 nan 0.000 0.271 215 P C -0.443 176.969 177.300 0.186 0.000 1.220 215 P CA -0.385 62.733 63.100 0.031 0.000 0.768 215 P CB 0.341 32.026 31.700 -0.025 0.000 0.848 216 I N -0.894 119.734 120.570 0.096 0.000 3.206 216 I HA 0.866 5.032 4.170 -0.007 0.000 0.313 216 I C -0.747 175.366 176.117 -0.006 0.000 1.103 216 I CA -1.054 60.279 61.300 0.055 0.000 0.985 216 I CB 2.552 40.518 38.000 -0.056 0.000 1.240 216 I HN 0.175 nan 8.210 nan 0.000 0.464 217 S N 2.299 117.857 115.700 -0.238 0.000 2.533 217 S HA 0.726 5.191 4.470 -0.007 0.000 0.271 217 S C -1.002 173.495 174.600 -0.172 0.000 1.143 217 S CA -0.707 57.375 58.200 -0.198 0.000 0.891 217 S CB 1.457 64.490 63.200 -0.278 0.000 1.105 217 S HN 0.804 nan 8.310 nan 0.000 0.468 218 I N 1.461 121.981 120.570 -0.084 0.000 2.785 218 I HA 0.814 4.979 4.170 -0.007 0.000 0.302 218 I C -0.034 176.072 176.117 -0.018 0.000 1.069 218 I CA -0.788 60.482 61.300 -0.050 0.000 1.045 218 I CB 2.238 40.224 38.000 -0.022 0.000 1.236 218 I HN 0.616 nan 8.210 nan 0.000 0.429 219 S N 2.955 118.649 115.700 -0.010 0.000 2.632 219 S HA 0.503 4.969 4.470 -0.007 0.000 0.267 219 S C -1.946 172.657 174.600 0.006 0.000 1.276 219 S CA -1.035 57.165 58.200 -0.000 0.000 0.998 219 S CB 1.068 64.271 63.200 0.004 0.000 0.953 219 S HN 0.618 nan 8.310 nan 0.000 0.547 220 P HA -0.079 nan 4.420 nan 0.000 0.218 220 P C 1.278 178.572 177.300 -0.012 0.000 1.148 220 P CA 1.166 64.268 63.100 0.003 0.000 0.822 220 P CB 0.072 31.769 31.700 -0.006 0.000 0.784 221 K N -0.265 120.121 120.400 -0.023 0.000 2.025 221 K HA -0.095 4.221 4.320 -0.007 0.000 0.207 221 K C 2.018 178.613 176.600 -0.009 0.000 1.049 221 K CA 1.562 57.831 56.287 -0.031 0.000 0.933 221 K CB -0.655 31.809 32.500 -0.060 0.000 0.714 221 K HN -0.040 nan 8.250 nan 0.000 0.438 222 A N 0.844 123.666 122.820 0.004 0.000 1.897 222 A HA -0.095 4.221 4.320 -0.007 0.000 0.215 222 A C 2.009 179.593 177.584 0.001 0.000 1.181 222 A CA 1.157 53.199 52.037 0.008 0.000 0.620 222 A CB -0.667 18.339 19.000 0.010 0.000 0.821 222 A HN 0.373 nan 8.150 nan 0.000 0.443 223 L N 0.606 121.832 121.223 0.004 0.000 2.043 223 L HA -0.216 4.120 4.340 -0.007 0.000 0.212 223 L C 1.855 178.706 176.870 -0.031 0.000 1.075 223 L CA 2.894 57.734 54.840 -0.000 0.000 0.752 223 L CB -0.832 41.243 42.059 0.027 0.000 0.891 223 L HN 0.477 nan 8.230 nan 0.000 0.432 224 D N -1.289 119.095 120.400 -0.027 0.000 2.117 224 D HA -0.151 4.485 4.640 -0.007 0.000 0.198 224 D C 2.169 178.452 176.300 -0.028 0.000 0.982 224 D CA 1.300 55.279 54.000 -0.034 0.000 0.828 224 D CB 0.007 40.790 40.800 -0.029 0.000 0.967 224 D HN 0.214 nan 8.370 nan 0.000 0.464 225 V N 0.767 120.671 119.914 -0.016 0.000 2.324 225 V HA -0.259 3.857 4.120 -0.007 0.000 0.250 225 V C 2.518 178.603 176.094 -0.015 0.000 1.060 225 V CA 1.449 63.743 62.300 -0.009 0.000 1.042 225 V CB -0.437 31.387 31.823 0.002 0.000 0.650 225 V HN 0.321 nan 8.190 nan 0.000 0.450 226 I N -0.690 119.866 120.570 -0.022 0.000 2.202 226 I HA -0.183 3.983 4.170 -0.007 0.000 0.242 226 I C 2.732 178.825 176.117 -0.041 0.000 1.091 226 I CA 1.268 62.551 61.300 -0.029 0.000 1.368 226 I CB -0.582 37.401 38.000 -0.029 0.000 1.058 226 I HN 0.206 nan 8.210 nan 0.000 0.410 227 R N 1.251 121.715 120.500 -0.060 0.000 2.117 227 R HA -0.177 4.159 4.340 -0.007 0.000 0.243 227 R C 0.828 177.103 176.300 -0.043 0.000 1.143 227 R CA 1.482 57.540 56.100 -0.069 0.000 0.968 227 R CB -1.025 29.223 30.300 -0.088 0.000 0.863 227 R HN 0.508 nan 8.270 nan 0.000 0.444 228 N N 0.482 119.164 118.700 -0.030 0.000 2.320 228 N HA 0.085 4.821 4.740 -0.007 0.000 0.237 228 N C -0.468 175.035 175.510 -0.010 0.000 1.129 228 N CA -0.170 52.869 53.050 -0.019 0.000 0.854 228 N CB 0.445 38.922 38.487 -0.016 0.000 1.083 228 N HN 0.027 nan 8.380 nan 0.000 0.504 229 R N 0.204 120.697 120.500 -0.010 0.000 2.641 229 R HA 0.223 4.559 4.340 -0.007 0.000 0.269 229 R C 0.883 177.184 176.300 0.002 0.000 1.074 229 R CA -0.009 56.089 56.100 -0.002 0.000 1.133 229 R CB 0.881 31.180 30.300 -0.002 0.000 1.029 229 R HN 0.190 nan 8.270 nan 0.000 0.488 230 R N -0.067 120.437 120.500 0.007 0.000 2.276 230 R HA 0.017 4.352 4.340 -0.007 0.000 0.196 230 R C 0.097 176.405 176.300 0.014 0.000 0.961 230 R CA 0.792 56.898 56.100 0.010 0.000 1.024 230 R CB 0.375 30.682 30.300 0.012 0.000 0.940 230 R HN 0.685 nan 8.270 nan 0.000 0.480 231 T N -2.006 112.558 114.554 0.016 0.000 2.903 231 T HA 0.373 4.718 4.350 -0.007 0.000 0.299 231 T C -0.572 174.143 174.700 0.024 0.000 1.093 231 T CA -1.111 61.002 62.100 0.023 0.000 1.002 231 T CB 2.431 71.315 68.868 0.028 0.000 1.127 231 T HN -0.186 nan 8.240 nan 0.000 0.488 232 K N 1.944 122.364 120.400 0.033 0.000 2.485 232 K HA 0.297 4.613 4.320 -0.007 0.000 0.277 232 K C 0.966 177.591 176.600 0.042 0.000 0.990 232 K CA -0.192 56.120 56.287 0.041 0.000 0.994 232 K CB 0.369 32.905 32.500 0.060 0.000 0.906 232 K HN 0.831 nan 8.250 nan 0.000 0.488 233 S N 1.962 117.684 115.700 0.036 0.000 2.579 233 S HA 0.030 4.495 4.470 -0.007 0.000 0.275 233 S C 0.835 175.472 174.600 0.061 0.000 1.345 233 S CA -0.327 57.891 58.200 0.030 0.000 1.031 233 S CB 1.140 64.351 63.200 0.018 0.000 0.892 233 S HN 0.566 nan 8.310 nan 0.000 0.529 234 K N 0.459 120.897 120.400 0.064 0.000 2.209 234 K HA 0.083 4.398 4.320 -0.007 0.000 0.204 234 K C -0.254 176.415 176.600 0.116 0.000 1.048 234 K CA 0.779 57.138 56.287 0.120 0.000 0.940 234 K CB -0.056 32.573 32.500 0.214 0.000 0.729 234 K HN 0.515 nan 8.250 nan 0.000 0.451 235 V N 1.501 121.465 119.914 0.083 0.000 2.376 235 V HA 0.095 4.211 4.120 -0.007 0.000 0.287 235 V C 0.094 176.178 176.094 -0.016 0.000 1.015 235 V CA -0.672 61.595 62.300 -0.056 0.000 0.834 235 V CB 1.183 32.771 31.823 -0.393 0.000 1.001 235 V HN 0.136 nan 8.190 nan 0.000 0.428 236 F N 4.882 124.789 119.950 -0.072 0.000 2.171 236 F HA -0.189 4.333 4.527 -0.007 0.000 0.300 236 F C 1.893 177.777 175.800 0.140 0.000 1.090 236 F CA 1.914 59.942 58.000 0.046 0.000 1.293 236 F CB -0.043 38.987 39.000 0.049 0.000 1.013 236 F HN 0.594 nan 8.300 nan 0.000 0.486 237 Y N 0.333 120.645 120.300 0.020 0.000 2.256 237 Y HA -0.221 4.325 4.550 -0.008 0.000 0.288 237 Y C 0.779 176.711 175.900 0.054 0.000 1.155 237 Y CA 1.940 59.976 58.100 -0.107 0.000 1.203 237 Y CB -0.618 37.620 38.460 -0.371 0.000 0.980 237 Y HN 0.310 nan 8.280 nan 0.000 0.530 238 W N -0.167 121.187 121.300 0.091 0.000 2.128 238 W HA 0.324 4.979 4.660 -0.007 0.000 0.356 238 W C -0.714 175.771 176.519 -0.057 0.000 0.891 238 W CA -1.634 55.689 57.345 -0.036 0.000 2.408 238 W CB -1.141 28.299 29.460 -0.033 0.000 1.234 238 W HN -0.182 nan 8.180 nan 0.000 0.597 239 D N 2.066 122.519 120.400 0.089 0.000 2.363 239 D HA -0.053 4.582 4.640 -0.007 0.000 0.263 239 D C 0.925 177.184 176.300 -0.068 0.000 1.258 239 D CA 0.255 54.250 54.000 -0.007 0.000 0.907 239 D CB 1.210 41.939 40.800 -0.118 0.000 1.107 239 D HN 0.072 nan 8.370 nan 0.000 0.495 240 L N 4.470 125.696 121.223 0.005 0.000 2.275 240 L HA -0.072 4.264 4.340 -0.007 0.000 0.215 240 L C 2.162 179.087 176.870 0.092 0.000 1.119 240 L CA 0.892 55.746 54.840 0.024 0.000 0.790 240 L CB -0.719 41.360 42.059 0.034 0.000 0.919 240 L HN 0.581 nan 8.230 nan 0.000 0.443 241 L N -1.726 119.517 121.223 0.032 0.000 2.056 241 L HA -0.203 4.132 4.340 -0.007 0.000 0.207 241 L C 2.351 179.277 176.870 0.092 0.000 1.078 241 L CA 1.069 55.938 54.840 0.050 0.000 0.749 241 L CB -0.497 41.514 42.059 -0.080 0.000 0.901 241 L HN 0.213 nan 8.230 nan 0.000 0.433 242 L N -0.898 120.249 121.223 -0.126 0.000 2.044 242 L HA -0.189 4.147 4.340 -0.007 0.000 0.205 242 L C 2.555 179.202 176.870 -0.372 0.000 1.075 242 L CA 0.624 55.278 54.840 -0.310 0.000 0.747 242 L CB -0.461 41.212 42.059 -0.643 0.000 0.903 242 L HN 0.198 nan 8.230 nan 0.000 0.435 243 L N 0.508 121.488 121.223 -0.405 0.000 1.994 243 L HA -0.097 4.238 4.340 -0.007 0.000 0.208 243 L C 2.452 179.399 176.870 0.129 0.000 1.071 243 L CA 2.184 56.963 54.840 -0.102 0.000 0.745 243 L CB -1.137 40.918 42.059 -0.006 0.000 0.892 243 L HN 0.171 nan 8.230 nan 0.000 0.431 244 G N -0.578 108.249 108.800 0.044 0.000 2.469 244 G HA2 -0.398 3.557 3.960 -0.007 0.000 0.219 244 G HA3 -0.398 3.557 3.960 -0.007 0.000 0.219 244 G C 1.538 176.289 174.900 -0.248 0.000 1.150 244 G CA 0.921 45.922 45.100 -0.166 0.000 0.763 244 G HN 0.562 nan 8.290 nan 0.000 0.561 245 N N 0.027 118.766 118.700 0.065 0.000 2.043 245 N HA -0.224 4.511 4.740 -0.007 0.000 0.193 245 N C 2.061 177.615 175.510 0.072 0.000 1.037 245 N CA 1.707 54.837 53.050 0.132 0.000 0.851 245 N CB -0.449 38.173 38.487 0.226 0.000 1.027 245 N HN 0.385 nan 8.380 nan 0.000 0.422 246 Y N -0.228 120.084 120.300 0.021 0.000 2.333 246 Y HA -0.113 4.432 4.550 -0.007 0.000 0.290 246 Y C 1.374 177.219 175.900 -0.092 0.000 1.144 246 Y CA 1.327 59.413 58.100 -0.022 0.000 1.228 246 Y CB -0.674 37.784 38.460 -0.005 0.000 0.985 246 Y HN 0.123 nan 8.280 nan 0.000 0.542 247 W N 0.899 122.041 121.300 -0.262 0.000 3.180 247 W HA 0.285 4.940 4.660 -0.008 0.000 0.254 247 W C 1.441 177.756 176.519 -0.341 0.000 1.318 247 W CA 1.132 58.287 57.345 -0.317 0.000 1.608 247 W CB -0.366 28.989 29.460 -0.175 0.000 1.124 247 W HN 0.231 nan 8.180 nan 0.000 0.694 248 G N -0.047 108.627 108.800 -0.208 0.000 2.353 248 G HA2 -0.302 3.653 3.960 -0.007 0.000 0.294 248 G HA3 -0.302 3.653 3.960 -0.007 0.000 0.294 248 G C 0.314 175.088 174.900 -0.210 0.000 1.077 248 G CA 0.104 45.066 45.100 -0.229 0.000 1.098 248 G HN 0.342 nan 8.290 nan 0.000 0.511 249 C N -0.810 118.254 119.300 -0.394 0.000 2.912 249 C HA 0.453 4.909 4.460 -0.007 0.000 0.274 249 C C 1.037 175.777 174.990 -0.417 0.000 1.248 249 C CA 0.044 58.766 59.018 -0.493 0.000 1.694 249 C CB -0.770 26.485 27.740 -0.809 0.000 2.024 249 C HN 0.613 nan 8.230 nan 0.000 0.605 250 Y N -0.009 120.291 120.300 -0.001 0.000 2.659 250 Y HA 0.353 4.899 4.550 -0.007 0.000 0.333 250 Y C 0.030 175.924 175.900 -0.010 0.000 1.064 250 Y CA -1.146 56.951 58.100 -0.004 0.000 1.141 250 Y CB 0.533 38.992 38.460 -0.002 0.000 1.316 250 Y HN -0.085 nan 8.280 nan 0.000 0.509 251 D N 2.198 122.706 120.400 0.180 0.000 2.713 251 D HA 0.148 4.783 4.640 -0.007 0.000 0.229 251 D C -0.815 175.536 176.300 0.086 0.000 1.136 251 D CA 0.294 54.347 54.000 0.088 0.000 1.010 251 D CB -0.155 40.680 40.800 0.059 0.000 1.084 251 D HN 0.597 nan 8.370 nan 0.000 0.495 252 E N 0.890 121.149 120.200 0.099 0.000 2.393 252 E HA 0.380 4.726 4.350 -0.007 0.000 0.273 252 E C -2.507 174.132 176.600 0.065 0.000 0.918 252 E CA -1.911 54.542 56.400 0.088 0.000 0.773 252 E CB 1.997 31.773 29.700 0.126 0.000 1.275 252 E HN -0.027 nan 8.360 nan 0.000 0.451 253 P HA 0.085 nan 4.420 nan 0.000 0.276 253 P C -0.931 176.434 177.300 0.109 0.000 1.230 253 P CA -0.292 62.848 63.100 0.067 0.000 0.776 253 P CB 0.562 32.306 31.700 0.074 0.000 0.888 254 K N 3.408 123.866 120.400 0.097 0.000 2.484 254 K HA 0.073 4.388 4.320 -0.007 0.000 0.280 254 K C 0.549 177.406 176.600 0.429 0.000 1.013 254 K CA 0.411 56.808 56.287 0.182 0.000 1.029 254 K CB 0.408 32.897 32.500 -0.019 0.000 0.902 254 K HN 0.420 nan 8.250 nan 0.000 0.481 255 R N 1.646 122.412 120.500 0.445 0.000 2.778 255 R HA 0.161 4.497 4.340 -0.007 0.000 0.277 255 R C -0.786 175.893 176.300 0.633 0.000 0.977 255 R CA -1.059 55.343 56.100 0.503 0.000 0.950 255 R CB 0.860 31.342 30.300 0.303 0.000 1.165 255 R HN 0.483 nan 8.270 nan 0.000 0.474 256 Y N 2.742 123.348 120.300 0.509 0.000 2.650 256 Y HA -0.108 4.438 4.550 -0.008 0.000 0.331 256 Y C 0.638 176.677 175.900 0.232 0.000 1.165 256 Y CA 0.942 59.253 58.100 0.352 0.000 1.473 256 Y CB 0.072 38.697 38.460 0.275 0.000 1.224 256 Y HN 0.601 nan 8.280 nan 0.000 0.533 257 H N 5.402 124.095 119.070 -0.628 0.000 2.320 257 H HA 0.119 4.671 4.556 -0.008 0.000 0.318 257 H C -0.279 174.588 175.328 -0.768 0.000 1.098 257 H CA 0.767 56.489 56.048 -0.543 0.000 1.569 257 H CB 0.453 30.037 29.762 -0.295 0.000 1.506 257 H HN 0.782 nan 8.280 nan 0.000 0.632 258 H N -0.508 118.057 119.070 -0.841 0.000 2.985 258 H HA 0.251 4.802 4.556 -0.008 0.000 0.360 258 H C -1.064 174.172 175.328 -0.154 0.000 1.221 258 H CA -0.732 55.019 56.048 -0.496 0.000 1.121 258 H CB 1.041 30.642 29.762 -0.268 0.000 1.854 258 H HN 0.052 nan 8.280 nan 0.000 0.551 259 T N 2.454 117.116 114.554 0.181 0.000 2.853 259 T HA 0.280 4.625 4.350 -0.007 0.000 0.298 259 T C 1.022 175.772 174.700 0.083 0.000 0.978 259 T CA -0.253 61.903 62.100 0.093 0.000 1.152 259 T CB 0.122 69.079 68.868 0.148 0.000 0.914 259 T HN 0.496 nan 8.240 nan 0.000 0.539 260 V N 0.973 120.846 119.914 -0.069 0.000 3.170 260 V HA 0.798 4.914 4.120 -0.007 0.000 0.309 260 V C 0.561 176.689 176.094 0.056 0.000 1.071 260 V CA -1.372 60.963 62.300 0.059 0.000 1.063 260 V CB 0.752 32.600 31.823 0.042 0.000 1.123 260 V HN 0.891 nan 8.190 nan 0.000 0.464 261 A N 1.529 124.397 122.820 0.081 0.000 3.015 261 A HA 0.450 4.766 4.320 -0.007 0.000 0.293 261 A C 1.465 178.957 177.584 -0.153 0.000 1.572 261 A CA 0.201 52.242 52.037 0.006 0.000 1.274 261 A CB -0.982 18.054 19.000 0.060 0.000 1.156 261 A HN 1.127 nan 8.150 nan 0.000 0.562 262 S N 2.013 117.551 115.700 -0.269 0.000 2.393 262 S HA -0.283 4.183 4.470 -0.007 0.000 0.234 262 S C 1.791 175.708 174.600 -1.140 0.000 1.064 262 S CA 1.996 59.792 58.200 -0.673 0.000 1.088 262 S CB -0.468 62.428 63.200 -0.507 0.000 0.939 262 S HN 0.847 nan 8.310 nan 0.000 0.448 263 N N 1.686 120.061 118.700 -0.542 0.000 2.142 263 N HA 0.016 4.752 4.740 -0.007 0.000 0.186 263 N C 1.814 177.242 175.510 -0.138 0.000 1.023 263 N CA 1.166 54.066 53.050 -0.250 0.000 0.852 263 N CB -0.449 38.032 38.487 -0.009 0.000 0.998 263 N HN 0.374 nan 8.380 nan 0.000 0.424 264 L N 1.130 122.290 121.223 -0.105 0.000 2.083 264 L HA -0.081 4.254 4.340 -0.007 0.000 0.209 264 L C 2.326 179.184 176.870 -0.020 0.000 1.083 264 L CA 0.836 55.666 54.840 -0.018 0.000 0.752 264 L CB -0.379 41.695 42.059 0.025 0.000 0.899 264 L HN 0.089 nan 8.230 nan 0.000 0.433 265 I N -0.780 119.722 120.570 -0.113 0.000 2.286 265 I HA -0.302 3.863 4.170 -0.007 0.000 0.248 265 I C 2.366 178.507 176.117 0.040 0.000 1.115 265 I CA 1.508 62.783 61.300 -0.042 0.000 1.392 265 I CB -0.334 37.607 38.000 -0.098 0.000 1.065 265 I HN 0.121 nan 8.210 nan 0.000 0.418 266 F N 0.907 120.887 119.950 0.051 0.000 2.126 266 F HA -0.262 4.261 4.527 -0.008 0.000 0.299 266 F C 2.708 178.530 175.800 0.037 0.000 1.096 266 F CA 0.720 58.741 58.000 0.035 0.000 1.255 266 F CB -0.542 38.473 39.000 0.025 0.000 0.997 266 F HN 0.048 nan 8.300 nan 0.000 0.479 267 A N 0.217 123.163 122.820 0.210 0.000 1.898 267 A HA -0.156 4.159 4.320 -0.007 0.000 0.216 267 A C 2.024 179.668 177.584 0.100 0.000 1.181 267 A CA 1.374 53.493 52.037 0.136 0.000 0.620 267 A CB -0.916 18.144 19.000 0.100 0.000 0.819 267 A HN 0.359 nan 8.150 nan 0.000 0.442 268 L N -0.242 121.036 121.223 0.092 0.000 2.056 268 L HA -0.111 4.224 4.340 -0.007 0.000 0.207 268 L C 2.430 179.343 176.870 0.072 0.000 1.078 268 L CA 2.113 56.995 54.840 0.069 0.000 0.749 268 L CB -0.605 41.498 42.059 0.074 0.000 0.901 268 L HN 0.386 nan 8.230 nan 0.000 0.433 269 R N 0.021 120.585 120.500 0.106 0.000 2.094 269 R HA -0.193 4.143 4.340 -0.007 0.000 0.239 269 R C 2.049 178.392 176.300 0.070 0.000 1.137 269 R CA 2.042 58.201 56.100 0.099 0.000 0.943 269 R CB -0.506 29.876 30.300 0.138 0.000 0.850 269 R HN 0.504 nan 8.270 nan 0.000 0.433 270 E N 0.233 120.479 120.200 0.077 0.000 2.077 270 E HA -0.156 4.189 4.350 -0.007 0.000 0.193 270 E C 1.958 178.580 176.600 0.036 0.000 0.989 270 E CA 1.280 57.710 56.400 0.050 0.000 0.800 270 E CB -0.364 29.367 29.700 0.052 0.000 0.746 270 E HN 0.439 nan 8.360 nan 0.000 0.452 271 A N 1.554 124.397 122.820 0.038 0.000 1.883 271 A HA -0.177 4.138 4.320 -0.007 0.000 0.217 271 A C 2.443 180.036 177.584 0.015 0.000 1.186 271 A CA 1.367 53.417 52.037 0.022 0.000 0.624 271 A CB -0.879 18.131 19.000 0.016 0.000 0.822 271 A HN 0.174 nan 8.150 nan 0.000 0.444 272 L N -0.701 120.532 121.223 0.016 0.000 2.012 272 L HA -0.260 4.076 4.340 -0.007 0.000 0.210 272 L C 3.121 180.009 176.870 0.030 0.000 1.073 272 L CA 1.253 56.105 54.840 0.020 0.000 0.748 272 L CB -0.696 41.374 42.059 0.018 0.000 0.891 272 L HN 0.449 nan 8.230 nan 0.000 0.431 273 A N -0.483 122.350 122.820 0.021 0.000 1.917 273 A HA -0.300 4.016 4.320 -0.007 0.000 0.219 273 A C 2.242 179.832 177.584 0.010 0.000 1.182 273 A CA 1.985 54.027 52.037 0.008 0.000 0.633 273 A CB -0.567 18.437 19.000 0.007 0.000 0.819 273 A HN 0.525 nan 8.150 nan 0.000 0.448 274 Q N -1.061 118.749 119.800 0.016 0.000 2.119 274 Q HA -0.126 4.210 4.340 -0.007 0.000 0.201 274 Q C 2.069 178.084 176.000 0.026 0.000 0.972 274 Q CA 1.617 57.429 55.803 0.015 0.000 0.847 274 Q CB -0.363 28.383 28.738 0.013 0.000 0.903 274 Q HN 0.939 nan 8.270 nan 0.000 0.433 275 I N -2.133 118.462 120.570 0.040 0.000 3.059 275 I HA 0.065 4.231 4.170 -0.007 0.000 0.270 275 I C 1.905 178.108 176.117 0.142 0.000 1.238 275 I CA 1.002 62.344 61.300 0.069 0.000 1.478 275 I CB -0.035 37.990 38.000 0.041 0.000 1.097 275 I HN -0.040 nan 8.210 nan 0.000 0.455 276 A N 1.016 123.894 122.820 0.097 0.000 1.872 276 A HA -0.117 4.199 4.320 -0.007 0.000 0.214 276 A C 2.202 179.772 177.584 -0.024 0.000 1.187 276 A CA 1.704 53.741 52.037 0.001 0.000 0.614 276 A CB -0.763 18.163 19.000 -0.122 0.000 0.826 276 A HN 0.539 nan 8.150 nan 0.000 0.442 277 E N -0.583 119.610 120.200 -0.012 0.000 2.118 277 E HA -0.212 4.133 4.350 -0.007 0.000 0.195 277 E C 1.994 178.597 176.600 0.005 0.000 0.992 277 E CA 1.469 57.861 56.400 -0.014 0.000 0.804 277 E CB -0.055 29.639 29.700 -0.010 0.000 0.741 277 E HN 0.798 nan 8.360 nan 0.000 0.458 278 E N -0.203 120.013 120.200 0.026 0.000 2.318 278 E HA 0.029 4.374 4.350 -0.007 0.000 0.193 278 E C 0.232 176.867 176.600 0.057 0.000 0.998 278 E CA 0.526 56.946 56.400 0.032 0.000 0.859 278 E CB 0.295 30.012 29.700 0.028 0.000 0.812 278 E HN 0.200 nan 8.360 nan 0.000 0.492 279 G N 0.676 109.537 108.800 0.102 0.000 2.862 279 G HA2 -0.249 3.706 3.960 -0.007 0.000 0.686 279 G HA3 -0.249 3.706 3.960 -0.007 0.000 0.686 279 G C 0.301 175.291 174.900 0.150 0.000 1.134 279 G CA -0.125 45.084 45.100 0.182 0.000 0.791 279 G HN 0.214 nan 8.290 nan 0.000 0.592 280 L N 0.682 122.004 121.223 0.165 0.000 1.963 280 L HA -0.181 4.155 4.340 -0.007 0.000 0.220 280 L C 2.916 179.783 176.870 -0.006 0.000 1.076 280 L CA 2.586 57.403 54.840 -0.040 0.000 0.772 280 L CB -0.319 41.592 42.059 -0.246 0.000 0.892 280 L HN 0.922 nan 8.230 nan 0.000 0.435 281 E N -0.177 120.039 120.200 0.026 0.000 2.114 281 E HA -0.268 4.078 4.350 -0.007 0.000 0.199 281 E C 1.879 178.495 176.600 0.028 0.000 1.008 281 E CA 1.561 57.980 56.400 0.033 0.000 0.810 281 E CB -0.035 29.697 29.700 0.054 0.000 0.739 281 E HN 0.519 nan 8.360 nan 0.000 0.456 282 N N 0.194 118.914 118.700 0.033 0.000 2.309 282 N HA -0.135 4.601 4.740 -0.007 0.000 0.182 282 N C 1.815 177.332 175.510 0.012 0.000 1.018 282 N CA 0.728 53.792 53.050 0.024 0.000 0.876 282 N CB -0.072 38.431 38.487 0.026 0.000 0.972 282 N HN 0.318 nan 8.380 nan 0.000 0.434 283 Q N 0.711 120.516 119.800 0.009 0.000 2.049 283 Q HA 0.053 4.388 4.340 -0.007 0.000 0.198 283 Q C 2.272 178.265 176.000 -0.012 0.000 0.971 283 Q CA 0.644 56.445 55.803 -0.004 0.000 0.833 283 Q CB -0.008 28.724 28.738 -0.009 0.000 0.896 283 Q HN 0.360 nan 8.270 nan 0.000 0.434 284 I N 0.936 121.498 120.570 -0.013 0.000 2.194 284 I HA -0.328 3.837 4.170 -0.007 0.000 0.246 284 I C 2.325 178.443 176.117 0.002 0.000 1.093 284 I CA 1.345 62.641 61.300 -0.007 0.000 1.355 284 I CB -0.207 37.792 38.000 -0.001 0.000 1.046 284 I HN 0.131 nan 8.210 nan 0.000 0.413 285 K N 0.297 120.702 120.400 0.008 0.000 2.057 285 K HA -0.204 4.111 4.320 -0.007 0.000 0.207 285 K C 2.309 178.906 176.600 -0.005 0.000 1.049 285 K CA 1.310 57.601 56.287 0.008 0.000 0.931 285 K CB -0.172 32.336 32.500 0.013 0.000 0.714 285 K HN 0.170 nan 8.250 nan 0.000 0.440 286 R N 0.866 121.360 120.500 -0.009 0.000 2.120 286 R HA -0.080 4.256 4.340 -0.007 0.000 0.234 286 R C 2.084 178.365 176.300 -0.032 0.000 1.123 286 R CA 1.259 57.349 56.100 -0.017 0.000 0.975 286 R CB 0.134 30.426 30.300 -0.013 0.000 0.866 286 R HN 0.109 nan 8.270 nan 0.000 0.446 287 R N -0.168 120.313 120.500 -0.032 0.000 2.075 287 R HA 0.003 4.339 4.340 -0.007 0.000 0.226 287 R C 2.340 178.603 176.300 -0.062 0.000 1.114 287 R CA 1.248 57.319 56.100 -0.048 0.000 0.972 287 R CB -0.309 29.967 30.300 -0.039 0.000 0.869 287 R HN 0.223 nan 8.270 nan 0.000 0.437 288 I N 1.392 121.939 120.570 -0.037 0.000 2.151 288 I HA -0.317 3.849 4.170 -0.007 0.000 0.243 288 I C 2.062 178.138 176.117 -0.069 0.000 1.080 288 I CA 1.646 62.924 61.300 -0.037 0.000 1.339 288 I CB -0.238 37.763 38.000 0.002 0.000 1.039 288 I HN 0.222 nan 8.210 nan 0.000 0.409 289 E N -0.248 119.920 120.200 -0.054 0.000 2.110 289 E HA -0.218 4.128 4.350 -0.007 0.000 0.193 289 E C 2.312 178.853 176.600 -0.098 0.000 0.988 289 E CA 1.523 57.887 56.400 -0.060 0.000 0.804 289 E CB -0.157 29.521 29.700 -0.036 0.000 0.745 289 E HN 0.544 nan 8.360 nan 0.000 0.458 290 C N 0.415 119.651 119.300 -0.106 0.000 2.446 290 C HA -0.079 4.376 4.460 -0.007 0.000 0.277 290 C C 2.861 177.713 174.990 -0.230 0.000 1.275 290 C CA 0.798 59.738 59.018 -0.131 0.000 1.727 290 C CB -0.914 26.763 27.740 -0.105 0.000 2.010 290 C HN 0.542 nan 8.230 nan 0.000 0.486 291 A N -0.108 122.530 122.820 -0.303 0.000 1.883 291 A HA -0.218 4.097 4.320 -0.007 0.000 0.217 291 A C 2.141 179.157 177.584 -0.947 0.000 1.186 291 A CA 1.632 53.304 52.037 -0.609 0.000 0.624 291 A CB -0.582 18.113 19.000 -0.508 0.000 0.822 291 A HN 0.618 nan 8.150 nan 0.000 0.444 292 Q N -0.157 119.338 119.800 -0.508 0.000 2.045 292 Q HA -0.192 4.144 4.340 -0.007 0.000 0.206 292 Q C 2.126 178.020 176.000 -0.177 0.000 0.991 292 Q CA 1.864 57.515 55.803 -0.253 0.000 0.851 292 Q CB -0.603 28.089 28.738 -0.078 0.000 0.911 292 Q HN 0.782 nan 8.270 nan 0.000 0.418 293 I N 0.275 120.753 120.570 -0.153 0.000 2.361 293 I HA -0.271 3.894 4.170 -0.007 0.000 0.251 293 I C 2.276 178.337 176.117 -0.093 0.000 1.133 293 I CA 0.443 61.692 61.300 -0.085 0.000 1.413 293 I CB -0.280 37.682 38.000 -0.062 0.000 1.073 293 I HN 0.130 nan 8.210 nan 0.000 0.424 294 L N 0.447 121.553 121.223 -0.195 0.000 1.976 294 L HA -0.242 4.094 4.340 -0.007 0.000 0.209 294 L C 2.447 179.306 176.870 -0.019 0.000 1.071 294 L CA 1.971 56.715 54.840 -0.160 0.000 0.746 294 L CB -0.907 40.990 42.059 -0.270 0.000 0.890 294 L HN 0.207 nan 8.230 nan 0.000 0.432 295 Y N -0.084 120.202 120.300 -0.024 0.000 2.114 295 Y HA -0.331 4.216 4.550 -0.005 0.000 0.282 295 Y C 2.558 178.457 175.900 -0.003 0.000 1.165 295 Y CA 1.288 59.381 58.100 -0.012 0.000 1.148 295 Y CB -0.492 37.965 38.460 -0.006 0.000 0.972 295 Y HN 0.341 nan 8.280 nan 0.000 0.504 296 E N 0.011 120.296 120.200 0.142 0.000 2.038 296 E HA -0.205 4.141 4.350 -0.007 0.000 0.195 296 E C 2.532 179.174 176.600 0.069 0.000 1.000 296 E CA 1.069 57.521 56.400 0.087 0.000 0.803 296 E CB -0.503 29.229 29.700 0.052 0.000 0.750 296 E HN 0.565 nan 8.360 nan 0.000 0.448 297 G N 0.795 109.624 108.800 0.049 0.000 2.422 297 G HA2 -0.190 3.765 3.960 -0.007 0.000 0.218 297 G HA3 -0.190 3.765 3.960 -0.007 0.000 0.218 297 G C 1.555 176.484 174.900 0.049 0.000 1.140 297 G CA 0.309 45.432 45.100 0.038 0.000 0.775 297 G HN 0.053 nan 8.290 nan 0.000 0.545 298 L N 0.606 121.860 121.223 0.052 0.000 2.005 298 L HA 0.055 4.390 4.340 -0.007 0.000 0.207 298 L C 3.218 180.145 176.870 0.095 0.000 1.072 298 L CA 1.001 55.873 54.840 0.053 0.000 0.744 298 L CB -0.867 41.221 42.059 0.047 0.000 0.895 298 L HN 0.304 nan 8.230 nan 0.000 0.433 299 G N 0.062 108.918 108.800 0.094 0.000 2.529 299 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.219 299 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.219 299 G C 1.625 176.586 174.900 0.102 0.000 1.177 299 G CA 0.900 46.053 45.100 0.088 0.000 0.773 299 G HN 0.262 nan 8.290 nan 0.000 0.573 300 K N -0.491 119.966 120.400 0.095 0.000 2.442 300 K HA 0.101 4.416 4.320 -0.007 0.000 0.199 300 K C 2.105 178.803 176.600 0.164 0.000 1.044 300 K CA 0.614 56.962 56.287 0.101 0.000 0.941 300 K CB -0.124 32.417 32.500 0.068 0.000 0.759 300 K HN 0.355 nan 8.250 nan 0.000 0.472 301 M N -0.945 118.784 119.600 0.216 0.000 2.383 301 M HA 0.105 4.580 4.480 -0.007 0.000 0.247 301 M C 0.601 177.142 176.300 0.402 0.000 1.117 301 M CA 0.200 55.749 55.300 0.416 0.000 0.995 301 M CB 1.179 34.036 32.600 0.428 0.000 1.480 301 M HN 0.271 nan 8.290 nan 0.000 0.485 302 G N 1.918 110.864 108.800 0.243 0.000 2.160 302 G HA2 -0.246 3.709 3.960 -0.007 0.000 0.251 302 G HA3 -0.246 3.709 3.960 -0.007 0.000 0.251 302 G C -0.185 174.839 174.900 0.207 0.000 1.008 302 G CA -0.018 45.193 45.100 0.185 0.000 0.724 302 G HN 0.415 nan 8.290 nan 0.000 0.514 303 L N -0.154 121.188 121.223 0.198 0.000 2.322 303 L HA 0.572 4.907 4.340 -0.007 0.000 0.279 303 L C 0.234 177.177 176.870 0.123 0.000 1.036 303 L CA -0.822 54.125 54.840 0.180 0.000 0.807 303 L CB 1.342 43.498 42.059 0.162 0.000 1.226 303 L HN 0.090 nan 8.230 nan 0.000 0.433 304 D N 1.615 122.089 120.400 0.123 0.000 2.229 304 D HA 0.559 5.195 4.640 -0.007 0.000 0.249 304 D C -0.664 175.688 176.300 0.087 0.000 1.027 304 D CA -0.198 53.851 54.000 0.081 0.000 0.923 304 D CB 1.726 42.566 40.800 0.067 0.000 1.174 304 D HN 0.215 nan 8.370 nan 0.000 0.443 305 I N 2.274 122.871 120.570 0.045 0.000 2.441 305 I HA 0.172 4.337 4.170 -0.007 0.000 0.295 305 I C 0.407 176.567 176.117 0.072 0.000 0.994 305 I CA -0.692 60.644 61.300 0.060 0.000 1.144 305 I CB 1.614 39.597 38.000 -0.027 0.000 1.314 305 I HN 0.492 nan 8.210 nan 0.000 0.445 306 F N 5.775 125.721 119.950 -0.007 0.000 2.186 306 F HA -0.009 4.513 4.527 -0.008 0.000 0.299 306 F C 0.966 176.753 175.800 -0.022 0.000 1.090 306 F CA 1.016 59.008 58.000 -0.013 0.000 1.307 306 F CB 0.397 39.391 39.000 -0.009 0.000 1.019 306 F HN 0.094 nan 8.300 nan 0.000 0.489 307 V N 2.537 122.510 119.914 0.099 0.000 2.320 307 V HA 0.082 4.197 4.120 -0.007 0.000 0.265 307 V C 0.916 176.972 176.094 -0.063 0.000 1.048 307 V CA -0.338 61.963 62.300 0.001 0.000 0.865 307 V CB 0.843 32.722 31.823 0.094 0.000 1.043 307 V HN 0.133 nan 8.190 nan 0.000 0.474 308 K N 3.341 123.677 120.400 -0.108 0.000 2.062 308 K HA -0.071 4.245 4.320 -0.007 0.000 0.205 308 K C 0.979 177.519 176.600 -0.099 0.000 1.051 308 K CA 0.994 57.218 56.287 -0.105 0.000 0.941 308 K CB -0.065 32.370 32.500 -0.108 0.000 0.719 308 K HN 0.662 nan 8.250 nan 0.000 0.440 309 D N 0.315 120.676 120.400 -0.065 0.000 2.358 309 D HA 0.040 4.675 4.640 -0.007 0.000 0.258 309 D C -1.921 174.295 176.300 -0.140 0.000 1.223 309 D CA -2.087 51.855 54.000 -0.096 0.000 0.886 309 D CB 1.325 42.080 40.800 -0.076 0.000 1.120 309 D HN -0.013 nan 8.370 nan 0.000 0.482 310 P HA -0.133 nan 4.420 nan 0.000 0.219 310 P C 1.269 178.489 177.300 -0.132 0.000 1.146 310 P CA 0.719 63.713 63.100 -0.178 0.000 0.808 310 P CB 0.134 31.742 31.700 -0.152 0.000 0.779 311 R N -0.593 119.782 120.500 -0.209 0.000 2.237 311 R HA -0.135 4.200 4.340 -0.007 0.000 0.219 311 R C 1.134 177.339 176.300 -0.159 0.000 1.080 311 R CA 1.332 57.301 56.100 -0.219 0.000 0.995 311 R CB -0.446 29.656 30.300 -0.330 0.000 0.875 311 R HN 0.365 nan 8.270 nan 0.000 0.462 312 H N -1.021 118.037 119.070 -0.019 0.000 2.586 312 H HA 0.224 4.776 4.556 -0.007 0.000 0.273 312 H C -0.042 175.288 175.328 0.004 0.000 0.997 312 H CA -0.496 55.546 56.048 -0.010 0.000 1.177 312 H CB 0.518 30.264 29.762 -0.026 0.000 1.471 312 H HN -0.075 nan 8.280 nan 0.000 0.538 313 R N 1.581 122.139 120.500 0.097 0.000 2.442 313 R HA 0.098 4.434 4.340 -0.007 0.000 0.291 313 R C -0.663 175.700 176.300 0.104 0.000 1.069 313 R CA -0.583 55.572 56.100 0.091 0.000 1.022 313 R CB 0.924 31.256 30.300 0.054 0.000 0.976 313 R HN 0.059 nan 8.270 nan 0.000 0.443 314 L N 6.651 127.927 121.223 0.088 0.000 2.361 314 L HA 0.197 4.533 4.340 -0.007 0.000 0.278 314 L C -1.891 175.034 176.870 0.091 0.000 1.113 314 L CA -1.579 53.294 54.840 0.055 0.000 0.849 314 L CB 1.128 43.200 42.059 0.023 0.000 1.155 314 L HN 0.484 nan 8.230 nan 0.000 0.452 315 P HA -0.087 nan 4.420 nan 0.000 0.220 315 P C 1.163 178.464 177.300 0.002 0.000 1.148 315 P CA 1.364 64.496 63.100 0.053 0.000 0.803 315 P CB -0.023 31.686 31.700 0.014 0.000 0.782 316 T N -4.267 110.286 114.554 -0.002 0.000 3.055 316 T HA 0.098 4.444 4.350 -0.007 0.000 0.265 316 T C 0.607 175.301 174.700 -0.010 0.000 1.111 316 T CA 0.313 62.401 62.100 -0.021 0.000 1.118 316 T CB -0.477 68.374 68.868 -0.027 0.000 0.909 316 T HN -0.156 nan 8.240 nan 0.000 0.501 317 V N 1.382 121.309 119.914 0.021 0.000 2.668 317 V HA 0.520 4.635 4.120 -0.007 0.000 0.304 317 V C -0.797 175.338 176.094 0.069 0.000 1.071 317 V CA -0.847 61.474 62.300 0.036 0.000 0.894 317 V CB 2.039 33.894 31.823 0.054 0.000 1.008 317 V HN 0.295 nan 8.190 nan 0.000 0.425 318 T N 2.783 117.376 114.554 0.066 0.000 2.848 318 T HA 0.624 4.970 4.350 -0.007 0.000 0.285 318 T C 0.280 175.036 174.700 0.094 0.000 0.995 318 T CA -0.495 61.673 62.100 0.113 0.000 0.970 318 T CB 1.852 70.814 68.868 0.158 0.000 0.976 318 T HN 0.970 nan 8.240 nan 0.000 0.441 319 G N 2.356 111.225 108.800 0.115 0.000 2.320 319 G HA2 0.600 4.555 3.960 -0.007 0.000 0.300 319 G HA3 0.600 4.555 3.960 -0.007 0.000 0.300 319 G C -0.371 174.632 174.900 0.172 0.000 1.126 319 G CA -0.579 44.588 45.100 0.112 0.000 0.896 319 G HN 0.770 nan 8.290 nan 0.000 0.436 320 I N 3.912 124.610 120.570 0.213 0.000 2.328 320 I HA 0.170 4.336 4.170 -0.007 0.000 0.287 320 I C 0.158 176.487 176.117 0.352 0.000 1.012 320 I CA -0.789 60.674 61.300 0.273 0.000 1.195 320 I CB 1.509 39.682 38.000 0.288 0.000 1.350 320 I HN 0.146 nan 8.210 nan 0.000 0.464 321 M N 6.421 126.168 119.600 0.246 0.000 2.238 321 M HA 0.218 4.694 4.480 -0.007 0.000 0.350 321 M C 0.075 176.473 176.300 0.164 0.000 1.321 321 M CA -0.157 55.238 55.300 0.157 0.000 1.097 321 M CB 0.208 32.886 32.600 0.130 0.000 1.713 321 M HN 0.335 nan 8.290 nan 0.000 0.455 322 I N 4.866 125.382 120.570 -0.089 0.000 2.587 322 I HA 0.143 4.309 4.170 -0.007 0.000 0.284 322 I C -1.933 174.196 176.117 0.020 0.000 1.134 322 I CA -1.607 59.580 61.300 -0.189 0.000 1.410 322 I CB -0.523 37.252 38.000 -0.375 0.000 1.392 322 I HN 0.296 nan 8.210 nan 0.000 0.545 323 P HA 0.104 nan 4.420 nan 0.000 0.271 323 P C 0.767 178.110 177.300 0.071 0.000 1.233 323 P CA -0.425 62.755 63.100 0.134 0.000 0.789 323 P CB 0.845 32.694 31.700 0.249 0.000 0.951 324 K N 1.465 121.909 120.400 0.074 0.000 2.059 324 K HA -0.149 4.167 4.320 -0.007 0.000 0.212 324 K C 1.884 178.505 176.600 0.036 0.000 1.050 324 K CA 2.369 58.681 56.287 0.042 0.000 0.927 324 K CB -1.290 31.232 32.500 0.037 0.000 0.714 324 K HN 0.610 nan 8.250 nan 0.000 0.447 325 G N -0.511 108.321 108.800 0.053 0.000 2.848 325 G HA2 0.097 4.053 3.960 -0.007 0.000 0.208 325 G HA3 0.097 4.053 3.960 -0.007 0.000 0.208 325 G C -0.352 174.568 174.900 0.033 0.000 1.152 325 G CA 0.258 45.390 45.100 0.054 0.000 0.789 325 G HN 0.142 nan 8.290 nan 0.000 0.531 326 V N 0.543 120.431 119.914 -0.042 0.000 2.483 326 V HA 0.300 4.416 4.120 -0.007 0.000 0.295 326 V C -0.824 175.232 176.094 -0.064 0.000 1.035 326 V CA -1.273 60.887 62.300 -0.233 0.000 0.896 326 V CB 2.049 33.672 31.823 -0.335 0.000 0.986 326 V HN 0.075 nan 8.190 nan 0.000 0.447 327 D N 4.414 124.858 120.400 0.074 0.000 2.411 327 D HA 0.093 4.728 4.640 -0.007 0.000 0.225 327 D C 1.093 177.503 176.300 0.183 0.000 1.156 327 D CA -0.673 53.421 54.000 0.158 0.000 0.874 327 D CB 0.627 41.564 40.800 0.228 0.000 1.034 327 D HN 0.715 nan 8.370 nan 0.000 0.502 328 W N 3.277 124.599 121.300 0.037 0.000 2.363 328 W HA -0.145 4.510 4.660 -0.008 0.000 0.296 328 W C 1.175 177.899 176.519 0.342 0.000 1.212 328 W CA -0.105 57.258 57.345 0.030 0.000 1.260 328 W CB -1.121 27.970 29.460 -0.616 0.000 1.131 328 W HN 0.469 nan 8.180 nan 0.000 0.530 329 W N 2.832 123.604 121.300 -0.879 0.000 2.402 329 W HA -0.140 4.517 4.660 -0.006 0.000 0.286 329 W C 2.571 178.970 176.519 -0.200 0.000 1.221 329 W CA 2.562 59.411 57.345 -0.827 0.000 1.257 329 W CB -0.311 28.473 29.460 -1.127 0.000 1.120 329 W HN -0.261 nan 8.180 nan 0.000 0.551 330 K N 0.046 120.482 120.400 0.060 0.000 2.097 330 K HA -0.132 4.184 4.320 -0.007 0.000 0.206 330 K C 1.767 178.366 176.600 -0.001 0.000 1.049 330 K CA 1.908 58.212 56.287 0.029 0.000 0.933 330 K CB -0.778 31.790 32.500 0.113 0.000 0.717 330 K HN 0.111 nan 8.250 nan 0.000 0.442 331 V N 0.180 120.169 119.914 0.125 0.000 2.295 331 V HA -0.243 3.873 4.120 -0.007 0.000 0.246 331 V C 2.094 178.177 176.094 -0.019 0.000 1.049 331 V CA 2.165 64.487 62.300 0.037 0.000 1.024 331 V CB -0.716 31.134 31.823 0.045 0.000 0.648 331 V HN 0.264 nan 8.190 nan 0.000 0.447 332 S N -0.680 115.052 115.700 0.053 0.000 2.370 332 S HA -0.245 4.221 4.470 -0.007 0.000 0.226 332 S C 2.046 176.537 174.600 -0.182 0.000 1.033 332 S CA 1.327 59.525 58.200 -0.004 0.000 1.011 332 S CB -0.374 62.905 63.200 0.131 0.000 0.852 332 S HN 0.540 nan 8.310 nan 0.000 0.457 333 Q N 0.322 119.864 119.800 -0.430 0.000 2.030 333 Q HA -0.109 4.226 4.340 -0.007 0.000 0.204 333 Q C 1.900 177.771 176.000 -0.214 0.000 0.986 333 Q CA 1.584 57.119 55.803 -0.446 0.000 0.843 333 Q CB -0.883 27.466 28.738 -0.647 0.000 0.904 333 Q HN 0.676 nan 8.270 nan 0.000 0.420 334 Y N 1.053 121.209 120.300 -0.241 0.000 2.151 334 Y HA -0.306 4.240 4.550 -0.008 0.000 0.284 334 Y C 2.257 178.060 175.900 -0.161 0.000 1.166 334 Y CA 1.902 59.889 58.100 -0.189 0.000 1.163 334 Y CB -0.365 38.000 38.460 -0.157 0.000 0.974 334 Y HN 0.162 nan 8.280 nan 0.000 0.511 335 A N -0.481 122.363 122.820 0.040 0.000 1.877 335 A HA -0.249 4.066 4.320 -0.007 0.000 0.216 335 A C 2.220 179.823 177.584 0.031 0.000 1.186 335 A CA 2.061 54.165 52.037 0.111 0.000 0.620 335 A CB -0.850 18.167 19.000 0.029 0.000 0.822 335 A HN 0.546 nan 8.150 nan 0.000 0.443 336 M N 0.604 120.180 119.600 -0.039 0.000 2.067 336 M HA -0.094 4.382 4.480 -0.007 0.000 0.260 336 M C 1.413 177.644 176.300 -0.116 0.000 1.069 336 M CA 1.833 57.110 55.300 -0.038 0.000 1.117 336 M CB -0.895 31.679 32.600 -0.042 0.000 1.334 336 M HN 0.404 nan 8.290 nan 0.000 0.407 337 N N 0.335 118.905 118.700 -0.217 0.000 2.289 337 N HA -0.092 4.644 4.740 -0.007 0.000 0.184 337 N C 0.968 176.242 175.510 -0.393 0.000 1.016 337 N CA 1.222 54.106 53.050 -0.275 0.000 0.872 337 N CB -0.462 37.836 38.487 -0.315 0.000 0.973 337 N HN 0.575 nan 8.380 nan 0.000 0.433 338 N N -1.118 117.226 118.700 -0.594 0.000 2.273 338 N HA 0.141 4.876 4.740 -0.007 0.000 0.192 338 N C 0.202 175.176 175.510 -0.893 0.000 1.132 338 N CA 0.218 52.729 53.050 -0.899 0.000 0.887 338 N CB 0.507 38.119 38.487 -1.459 0.000 1.048 338 N HN 0.210 nan 8.380 nan 0.000 0.490 339 F N 0.159 120.095 119.950 -0.024 0.000 2.856 339 F HA 0.239 4.761 4.527 -0.007 0.000 0.338 339 F C 0.535 176.434 175.800 0.166 0.000 1.100 339 F CA -0.292 57.796 58.000 0.147 0.000 1.150 339 F CB 0.494 39.587 39.000 0.156 0.000 1.101 339 F HN -0.298 nan 8.300 nan 0.000 0.548 340 S N 1.771 117.571 115.700 0.167 0.000 3.614 340 S HA -0.212 4.254 4.470 -0.007 0.000 0.360 340 S C -0.437 174.286 174.600 0.205 0.000 1.023 340 S CA 0.145 58.427 58.200 0.136 0.000 1.114 340 S CB -1.633 61.634 63.200 0.112 0.000 0.907 340 S HN 0.283 nan 8.310 nan 0.000 0.470 341 L N 1.692 123.051 121.223 0.227 0.000 2.296 341 L HA 0.699 5.035 4.340 -0.007 0.000 0.286 341 L C -0.073 176.897 176.870 0.167 0.000 1.023 341 L CA -0.621 54.358 54.840 0.231 0.000 0.812 341 L CB 1.486 43.663 42.059 0.197 0.000 1.223 341 L HN 0.231 nan 8.230 nan 0.000 0.421 342 E N 3.964 124.290 120.200 0.209 0.000 2.129 342 E HA 0.362 4.708 4.350 -0.007 0.000 0.283 342 E C -1.472 175.300 176.600 0.286 0.000 1.080 342 E CA -0.148 56.380 56.400 0.214 0.000 0.867 342 E CB 0.646 30.469 29.700 0.206 0.000 1.056 342 E HN 0.402 nan 8.360 nan 0.000 0.404 343 V N 5.800 125.869 119.914 0.259 0.000 2.266 343 V HA 0.187 4.302 4.120 -0.007 0.000 0.271 343 V C -0.066 176.285 176.094 0.429 0.000 1.032 343 V CA -0.916 61.585 62.300 0.335 0.000 0.806 343 V CB 0.678 32.600 31.823 0.165 0.000 1.052 343 V HN 0.677 nan 8.190 nan 0.000 0.449 344 Q N 2.907 122.941 119.800 0.390 0.000 2.392 344 Q HA 0.494 4.830 4.340 -0.007 0.000 0.262 344 Q C 0.706 176.896 176.000 0.316 0.000 1.003 344 Q CA 0.857 56.863 55.803 0.338 0.000 0.888 344 Q CB 1.350 30.229 28.738 0.236 0.000 1.260 344 Q HN 0.784 nan 8.270 nan 0.000 0.435 345 G N 1.257 110.122 108.800 0.110 0.000 2.508 345 G HA2 0.521 4.476 3.960 -0.007 0.000 0.278 345 G HA3 0.521 4.476 3.960 -0.007 0.000 0.278 345 G C -0.130 174.545 174.900 -0.375 0.000 1.389 345 G CA -0.383 44.373 45.100 -0.574 0.000 1.050 345 G HN 0.771 nan 8.290 nan 0.000 0.522 346 G N -1.903 106.553 108.800 -0.574 0.000 2.535 346 G HA2 0.560 4.516 3.960 -0.007 0.000 0.303 346 G HA3 0.560 4.516 3.960 -0.007 0.000 0.303 346 G C -1.159 173.704 174.900 -0.063 0.000 1.237 346 G CA -0.601 44.316 45.100 -0.305 0.000 0.986 346 G HN 0.629 nan 8.290 nan 0.000 0.494 347 L N -0.482 120.713 121.223 -0.047 0.000 2.549 347 L HA 0.496 4.832 4.340 -0.007 0.000 0.259 347 L C 0.967 177.765 176.870 -0.119 0.000 0.934 347 L CA 0.412 55.233 54.840 -0.031 0.000 0.865 347 L CB 1.473 43.483 42.059 -0.081 0.000 1.352 347 L HN 1.240 nan 8.230 nan 0.000 0.410 348 G N 5.053 113.769 108.800 -0.140 0.000 2.629 348 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.313 348 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.313 348 G C -1.835 173.006 174.900 -0.097 0.000 1.217 348 G CA 0.466 45.465 45.100 -0.169 0.000 0.994 348 G HN 0.511 nan 8.290 nan 0.000 0.549 349 P HA -0.012 nan 4.420 nan 0.000 0.220 349 P C 1.840 178.997 177.300 -0.238 0.000 1.144 349 P CA 2.859 65.891 63.100 -0.112 0.000 0.800 349 P CB -0.279 31.354 31.700 -0.113 0.000 0.772 350 T N -5.982 108.366 114.554 -0.344 0.000 3.069 350 T HA 0.113 4.459 4.350 -0.007 0.000 0.252 350 T C 0.328 174.882 174.700 -0.243 0.000 1.053 350 T CA -0.491 61.360 62.100 -0.416 0.000 0.964 350 T CB -0.948 67.609 68.868 -0.518 0.000 1.005 350 T HN -0.117 nan 8.240 nan 0.000 0.532 351 F N 3.291 123.090 119.950 -0.252 0.000 2.590 351 F HA 0.417 4.939 4.527 -0.008 0.000 0.389 351 F C 1.498 177.181 175.800 -0.194 0.000 1.049 351 F CA 0.622 58.490 58.000 -0.220 0.000 1.199 351 F CB -0.301 38.613 39.000 -0.143 0.000 1.058 351 F HN 0.393 nan 8.300 nan 0.000 0.556 352 G N 4.934 113.112 108.800 -1.037 0.000 2.220 352 G HA2 -0.374 3.582 3.960 -0.007 0.000 0.269 352 G HA3 -0.374 3.582 3.960 -0.007 0.000 0.269 352 G C 1.214 175.843 174.900 -0.450 0.000 0.977 352 G CA 0.690 45.328 45.100 -0.770 0.000 0.634 352 G HN 0.642 nan 8.290 nan 0.000 0.539 353 K N -0.112 120.064 120.400 -0.374 0.000 2.335 353 K HA 0.584 4.899 4.320 -0.007 0.000 0.195 353 K C 0.905 177.353 176.600 -0.253 0.000 1.058 353 K CA 0.990 57.150 56.287 -0.213 0.000 0.988 353 K CB 0.898 33.375 32.500 -0.038 0.000 0.880 353 K HN 0.872 nan 8.250 nan 0.000 0.513 354 A N 0.481 123.066 122.820 -0.391 0.000 2.594 354 A HA 0.480 4.795 4.320 -0.007 0.000 0.295 354 A C -1.373 175.966 177.584 -0.409 0.000 1.071 354 A CA -0.864 50.997 52.037 -0.295 0.000 0.685 354 A CB 0.745 19.696 19.000 -0.081 0.000 1.285 354 A HN 0.092 nan 8.150 nan 0.000 0.405 355 W N 0.614 121.862 121.300 -0.088 0.000 2.030 355 W HA 0.547 5.203 4.660 -0.005 0.000 0.360 355 W C 0.321 176.821 176.519 -0.032 0.000 1.370 355 W CA -0.139 57.182 57.345 -0.039 0.000 1.433 355 W CB 0.694 30.263 29.460 0.182 0.000 1.204 355 W HN 0.635 nan 8.180 nan 0.000 0.649 356 R N 0.450 121.112 120.500 0.269 0.000 2.575 356 R HA 0.491 4.826 4.340 -0.007 0.000 0.293 356 R C -1.207 175.182 176.300 0.147 0.000 0.983 356 R CA -0.751 55.438 56.100 0.148 0.000 0.887 356 R CB 2.248 32.594 30.300 0.076 0.000 1.184 356 R HN 0.077 nan 8.270 nan 0.000 0.445 357 V N 1.358 121.298 119.914 0.044 0.000 2.513 357 V HA 0.674 4.790 4.120 -0.007 0.000 0.299 357 V C 0.400 176.434 176.094 -0.100 0.000 1.035 357 V CA -0.843 61.389 62.300 -0.112 0.000 0.889 357 V CB 1.964 33.566 31.823 -0.368 0.000 0.988 357 V HN 0.930 nan 8.190 nan 0.000 0.440 358 G N 3.113 111.848 108.800 -0.108 0.000 2.415 358 G HA2 0.715 4.671 3.960 -0.007 0.000 0.327 358 G HA3 0.715 4.671 3.960 -0.007 0.000 0.327 358 G C -0.836 174.001 174.900 -0.106 0.000 1.182 358 G CA -0.570 44.491 45.100 -0.065 0.000 0.924 358 G HN 0.661 nan 8.290 nan 0.000 0.470 359 I N 2.664 123.183 120.570 -0.086 0.000 2.395 359 I HA 0.327 4.493 4.170 -0.007 0.000 0.282 359 I C -0.070 176.018 176.117 -0.048 0.000 1.107 359 I CA 0.128 61.378 61.300 -0.082 0.000 1.210 359 I CB 0.197 38.137 38.000 -0.100 0.000 1.456 359 I HN 0.171 nan 8.210 nan 0.000 0.504 360 M N 2.425 122.007 119.600 -0.030 0.000 2.550 360 M HA 0.555 5.031 4.480 -0.007 0.000 0.292 360 M C 0.849 177.146 176.300 -0.006 0.000 1.221 360 M CA -0.532 54.758 55.300 -0.017 0.000 0.873 360 M CB 2.200 34.795 32.600 -0.009 0.000 1.727 360 M HN 0.572 nan 8.290 nan 0.000 0.459 361 G N 1.277 110.072 108.800 -0.008 0.000 2.651 361 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.315 361 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.315 361 G C 0.520 175.422 174.900 0.003 0.000 1.258 361 G CA 0.552 45.652 45.100 -0.000 0.000 1.002 361 G HN 0.749 nan 8.290 nan 0.000 0.551 362 E N -0.298 119.909 120.200 0.011 0.000 2.478 362 E HA 0.051 4.397 4.350 -0.007 0.000 0.198 362 E C 2.019 178.627 176.600 0.013 0.000 1.046 362 E CA 0.857 57.264 56.400 0.011 0.000 0.870 362 E CB -0.347 29.362 29.700 0.014 0.000 0.818 362 E HN 0.440 nan 8.360 nan 0.000 0.527 363 C N 0.765 120.075 119.300 0.017 0.000 2.780 363 C HA 0.189 4.644 4.460 -0.007 0.000 0.287 363 C C 1.177 176.168 174.990 0.003 0.000 1.288 363 C CA -0.271 58.761 59.018 0.023 0.000 1.713 363 C CB -0.869 26.898 27.740 0.046 0.000 1.955 363 C HN 0.075 nan 8.230 nan 0.000 0.613 364 S N 2.023 117.718 115.700 -0.009 0.000 3.456 364 S HA 0.106 4.571 4.470 -0.007 0.000 0.229 364 S C 0.641 175.230 174.600 -0.019 0.000 1.416 364 S CA 0.148 58.335 58.200 -0.023 0.000 1.197 364 S CB -0.686 62.499 63.200 -0.024 0.000 1.201 364 S HN 0.837 nan 8.310 nan 0.000 0.479 365 T N -3.468 111.079 114.554 -0.011 0.000 2.906 365 T HA 0.471 4.817 4.350 -0.007 0.000 0.295 365 T C 1.191 175.888 174.700 -0.005 0.000 1.061 365 T CA -0.840 61.256 62.100 -0.008 0.000 1.000 365 T CB 1.221 70.088 68.868 -0.003 0.000 1.103 365 T HN -0.114 nan 8.240 nan 0.000 0.486 366 V N 1.941 121.850 119.914 -0.008 0.000 2.282 366 V HA -0.225 3.890 4.120 -0.007 0.000 0.249 366 V C 2.803 178.906 176.094 0.015 0.000 1.057 366 V CA 2.138 64.436 62.300 -0.004 0.000 1.032 366 V CB -1.075 30.743 31.823 -0.007 0.000 0.645 366 V HN 0.908 nan 8.190 nan 0.000 0.447 367 Q N -0.559 119.252 119.800 0.018 0.000 2.170 367 Q HA -0.147 4.188 4.340 -0.007 0.000 0.203 367 Q C 2.311 178.360 176.000 0.081 0.000 0.976 367 Q CA 1.090 56.913 55.803 0.035 0.000 0.858 367 Q CB -0.266 28.477 28.738 0.009 0.000 0.907 367 Q HN 0.386 nan 8.270 nan 0.000 0.433 368 K N 0.439 120.881 120.400 0.071 0.000 2.025 368 K HA -0.063 4.253 4.320 -0.007 0.000 0.207 368 K C 1.954 178.658 176.600 0.173 0.000 1.049 368 K CA 0.954 57.315 56.287 0.123 0.000 0.933 368 K CB -0.401 32.144 32.500 0.076 0.000 0.714 368 K HN 0.166 nan 8.250 nan 0.000 0.438 369 I N 2.190 122.812 120.570 0.086 0.000 2.208 369 I HA -0.304 3.862 4.170 -0.007 0.000 0.245 369 I C 2.412 178.601 176.117 0.120 0.000 1.097 369 I CA 1.392 62.731 61.300 0.064 0.000 1.363 369 I CB -0.226 37.758 38.000 -0.025 0.000 1.051 369 I HN 0.207 nan 8.210 nan 0.000 0.413 370 Q N -0.824 119.039 119.800 0.105 0.000 2.084 370 Q HA -0.228 4.107 4.340 -0.007 0.000 0.202 370 Q C 2.363 178.448 176.000 0.142 0.000 0.978 370 Q CA 1.651 57.514 55.803 0.099 0.000 0.844 370 Q CB -0.700 28.082 28.738 0.074 0.000 0.898 370 Q HN 0.479 nan 8.270 nan 0.000 0.426 371 F N 1.024 121.005 119.950 0.051 0.000 2.102 371 F HA -0.281 4.243 4.527 -0.005 0.000 0.298 371 F C 2.299 178.153 175.800 0.089 0.000 1.105 371 F CA 1.283 59.310 58.000 0.044 0.000 1.239 371 F CB -0.654 38.359 39.000 0.021 0.000 0.991 371 F HN 0.026 nan 8.300 nan 0.000 0.474 372 Y N 0.738 121.023 120.300 -0.026 0.000 2.040 372 Y HA -0.343 4.201 4.550 -0.009 0.000 0.275 372 Y C 2.291 178.099 175.900 -0.154 0.000 1.171 372 Y CA 2.453 60.493 58.100 -0.099 0.000 1.123 372 Y CB -0.755 37.700 38.460 -0.008 0.000 0.963 372 Y HN 0.106 nan 8.280 nan 0.000 0.493 373 L N -1.249 120.038 121.223 0.106 0.000 2.013 373 L HA -0.312 4.023 4.340 -0.007 0.000 0.212 373 L C 2.403 179.209 176.870 -0.106 0.000 1.073 373 L CA 2.084 56.935 54.840 0.018 0.000 0.753 373 L CB -1.035 41.049 42.059 0.042 0.000 0.890 373 L HN 0.406 nan 8.230 nan 0.000 0.432 374 Y N 0.619 120.745 120.300 -0.291 0.000 2.114 374 Y HA -0.186 4.362 4.550 -0.003 0.000 0.284 374 Y C 2.333 177.870 175.900 -0.605 0.000 1.143 374 Y CA 1.764 59.632 58.100 -0.387 0.000 1.135 374 Y CB -0.709 37.520 38.460 -0.386 0.000 0.980 374 Y HN 0.050 nan 8.280 nan 0.000 0.499 375 G N -0.602 107.632 108.800 -0.944 0.000 2.408 375 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.217 375 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.217 375 G C 1.648 176.103 174.900 -0.741 0.000 1.150 375 G CA 0.724 44.998 45.100 -1.377 0.000 0.776 375 G HN 0.533 nan 8.290 nan 0.000 0.542 376 F N 1.742 121.252 119.950 -0.733 0.000 2.069 376 F HA -0.089 4.433 4.527 -0.008 0.000 0.298 376 F C 2.705 178.260 175.800 -0.408 0.000 1.113 376 F CA 2.287 59.939 58.000 -0.581 0.000 1.214 376 F CB -0.136 38.499 39.000 -0.608 0.000 0.978 376 F HN 0.167 nan 8.300 nan 0.000 0.474 377 K N 0.299 120.636 120.400 -0.105 0.000 2.001 377 K HA -0.246 4.069 4.320 -0.007 0.000 0.214 377 K C 1.935 178.373 176.600 -0.270 0.000 1.050 377 K CA 2.097 58.297 56.287 -0.146 0.000 0.934 377 K CB -0.395 31.958 32.500 -0.245 0.000 0.718 377 K HN 0.191 nan 8.250 nan 0.000 0.443 378 E N 0.536 120.480 120.200 -0.426 0.000 2.160 378 E HA -0.144 4.202 4.350 -0.007 0.000 0.195 378 E C 2.170 178.679 176.600 -0.151 0.000 0.991 378 E CA 1.221 57.448 56.400 -0.288 0.000 0.810 378 E CB -0.191 29.303 29.700 -0.344 0.000 0.742 378 E HN 0.345 nan 8.360 nan 0.000 0.466 379 S N 0.876 116.472 115.700 -0.174 0.000 2.371 379 S HA -0.005 4.461 4.470 -0.007 0.000 0.224 379 S C 1.995 176.377 174.600 -0.363 0.000 1.029 379 S CA 0.278 58.367 58.200 -0.185 0.000 0.978 379 S CB -0.141 62.983 63.200 -0.127 0.000 0.833 379 S HN 0.201 nan 8.310 nan 0.000 0.466 380 L N 1.347 122.329 121.223 -0.401 0.000 2.012 380 L HA -0.174 4.161 4.340 -0.007 0.000 0.210 380 L C 2.515 179.348 176.870 -0.062 0.000 1.073 380 L CA 1.552 56.233 54.840 -0.264 0.000 0.748 380 L CB -0.333 41.535 42.059 -0.319 0.000 0.891 380 L HN 0.301 nan 8.230 nan 0.000 0.431 381 K N -0.383 120.011 120.400 -0.010 0.000 2.002 381 K HA -0.182 4.133 4.320 -0.007 0.000 0.209 381 K C 1.969 178.527 176.600 -0.070 0.000 1.048 381 K CA 1.505 57.840 56.287 0.080 0.000 0.930 381 K CB -0.143 32.393 32.500 0.060 0.000 0.714 381 K HN 0.346 nan 8.250 nan 0.000 0.438 382 A N -0.372 122.296 122.820 -0.254 0.000 2.015 382 A HA -0.111 4.205 4.320 -0.007 0.000 0.219 382 A C 2.106 179.442 177.584 -0.413 0.000 1.163 382 A CA 2.045 53.850 52.037 -0.386 0.000 0.646 382 A CB -0.560 17.994 19.000 -0.744 0.000 0.806 382 A HN 0.450 nan 8.150 nan 0.000 0.448 383 T N -1.648 112.666 114.554 -0.400 0.000 3.039 383 T HA 0.088 4.433 4.350 -0.007 0.000 0.250 383 T C 0.299 174.722 174.700 -0.462 0.000 1.052 383 T CA 0.273 62.145 62.100 -0.380 0.000 1.125 383 T CB -0.136 68.554 68.868 -0.296 0.000 0.908 383 T HN 0.572 nan 8.240 nan 0.000 0.473 384 H N 1.160 120.172 119.070 -0.097 0.000 2.541 384 H HA 0.264 4.815 4.556 -0.008 0.000 0.246 384 H C -2.274 173.060 175.328 0.010 0.000 1.341 384 H CA -1.563 54.471 56.048 -0.024 0.000 1.469 384 H CB 1.635 31.398 29.762 0.002 0.000 1.472 384 H HN 0.235 nan 8.280 nan 0.000 0.503 385 P HA -0.063 nan 4.420 nan 0.000 0.234 385 P C 0.654 177.996 177.300 0.070 0.000 1.167 385 P CA 0.881 64.011 63.100 0.051 0.000 0.763 385 P CB 0.444 32.148 31.700 0.007 0.000 0.835 386 D N -2.690 117.758 120.400 0.081 0.000 2.363 386 D HA 0.029 4.664 4.640 -0.007 0.000 0.214 386 D C 0.126 176.436 176.300 0.016 0.000 1.093 386 D CA -0.286 53.741 54.000 0.045 0.000 0.837 386 D CB -0.316 40.506 40.800 0.036 0.000 0.948 386 D HN 0.194 nan 8.370 nan 0.000 0.507 387 Y N 1.544 121.796 120.300 -0.079 0.000 2.425 387 Y HA 0.211 4.756 4.550 -0.008 0.000 0.331 387 Y C 0.011 175.708 175.900 -0.338 0.000 1.157 387 Y CA -0.161 57.804 58.100 -0.224 0.000 1.372 387 Y CB 0.322 38.606 38.460 -0.292 0.000 1.253 387 Y HN -0.206 nan 8.280 nan 0.000 0.536 388 I N 7.112 127.095 120.570 -0.979 0.000 2.377 388 I HA 0.292 4.458 4.170 -0.007 0.000 0.293 388 I C -0.696 174.910 176.117 -0.852 0.000 0.987 388 I CA -0.456 60.465 61.300 -0.631 0.000 1.185 388 I CB 0.805 38.656 38.000 -0.248 0.000 1.341 388 I HN 0.423 nan 8.210 nan 0.000 0.455 389 F N 0.000 119.871 119.950 -0.132 0.000 2.286 389 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 389 F CA 0.000 58.004 58.000 0.007 0.000 1.383 389 F CB 0.000 39.057 39.000 0.095 0.000 1.145 389 F HN 0.000 nan 8.300 nan 0.000 0.574