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 3btr_1_C DATA FIRST_RESID 70 DATA SEQUENCE NQGTVNWSVE DIVKGINSNN LESQLQATQA ARKLLSREKQ PPIDNIIRAG DATA SEQUENCE LIPKFVSFLG KTDCSPIQFE SAWALTNIAS GTSEQTKAVV DGGAIPAFIS DATA SEQUENCE LLASPHAHIS EQAVWALGNI AGDGSAFRDL VIKHGAIDPL LALLAVPDLS DATA SEQUENCE TLACGYLRNL TWTLSNLCRN KNPAPPLDAV EQILPTLVRL LHHNDPEVLA DATA SEQUENCE DSCWAISYLT DGPNERIEMV VKKGVVPQLV KLLGATELPI VTPALRAIGN DATA SEQUENCE IVTGTDEQTQ KVIDAGALAV FPSLLTNPKT NIQKEATWTM SNITAGRQDQ DATA SEQUENCE IQQVVNHGLV PFLVGVLSKA DFKTQKEAAW AITNYTSGGT VEQIVYLVHC DATA SEQUENCE GIIEPLMNLL SAKDTKIIQV ILDAISNIFQ AAEKLGETEK LSIMIEECGG DATA SEQUENCE LDKIEALQRH ENESVYKASL NLIEKYF 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 70 N HA 0.000 nan 4.740 nan 0.000 0.220 70 N C 0.000 175.508 175.510 -0.003 0.000 1.280 70 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 70 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 71 Q N 0.100 119.910 119.800 0.016 0.000 2.398 71 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 71 Q C 1.869 177.905 176.000 0.061 0.000 0.932 71 Q CA 0.833 56.652 55.803 0.028 0.000 0.916 71 Q CB 0.395 29.151 28.738 0.029 0.000 1.024 71 Q HN 0.609 nan 8.270 nan 0.000 0.504 72 G N 1.400 110.249 108.800 0.083 0.000 2.442 72 G HA2 -0.280 3.681 3.960 0.000 0.000 0.219 72 G HA3 -0.280 3.681 3.960 0.000 0.000 0.219 72 G C 1.555 176.640 174.900 0.308 0.000 1.141 72 G CA 1.534 46.736 45.100 0.171 0.000 0.763 72 G HN 0.459 nan 8.290 nan 0.000 0.554 73 T N -1.336 113.281 114.554 0.105 0.000 3.169 73 T HA 0.335 4.685 4.350 0.000 0.000 0.250 73 T C 0.536 175.134 174.700 -0.170 0.000 1.111 73 T CA -0.329 61.658 62.100 -0.188 0.000 1.010 73 T CB 0.167 68.793 68.868 -0.403 0.000 0.984 73 T HN -0.072 nan 8.240 nan 0.000 0.537 74 V N 3.520 123.469 119.914 0.057 0.000 2.427 74 V HA 0.296 4.416 4.120 0.000 0.000 0.268 74 V C 0.775 176.966 176.094 0.161 0.000 1.046 74 V CA -0.258 62.070 62.300 0.047 0.000 0.970 74 V CB -0.078 31.768 31.823 0.039 0.000 1.001 74 V HN 0.753 nan 8.190 nan 0.000 0.476 75 N N 3.855 122.621 118.700 0.110 0.000 2.815 75 N HA -0.159 4.582 4.740 0.000 0.000 0.248 75 N C -0.543 175.123 175.510 0.260 0.000 1.110 75 N CA 0.300 53.432 53.050 0.137 0.000 0.699 75 N CB -0.875 37.666 38.487 0.090 0.000 1.040 75 N HN 0.597 nan 8.380 nan 0.000 0.555 76 W N 1.037 122.323 121.300 -0.024 0.000 2.034 76 W HA 0.316 4.976 4.660 0.000 0.000 0.357 76 W C 1.499 178.011 176.519 -0.013 0.000 1.326 76 W CA -0.035 57.300 57.345 -0.016 0.000 1.318 76 W CB -0.272 29.179 29.460 -0.014 0.000 1.193 76 W HN 0.250 nan 8.180 nan 0.000 0.620 77 S N -0.664 115.159 115.700 0.205 0.000 2.646 77 S HA 0.336 4.806 4.470 0.000 0.000 0.276 77 S C 0.520 175.212 174.600 0.153 0.000 1.222 77 S CA -0.780 57.493 58.200 0.120 0.000 1.014 77 S CB 1.359 64.584 63.200 0.041 0.000 0.991 77 S HN 0.251 nan 8.310 nan 0.000 0.533 78 V N 2.034 122.007 119.914 0.099 0.000 2.343 78 V HA -0.207 3.913 4.120 0.000 0.000 0.247 78 V C 2.790 178.935 176.094 0.085 0.000 1.051 78 V CA 2.454 64.808 62.300 0.091 0.000 1.036 78 V CB -1.414 30.441 31.823 0.053 0.000 0.654 78 V HN 1.064 nan 8.190 nan 0.000 0.451 79 E N 0.043 120.275 120.200 0.053 0.000 2.153 79 E HA -0.253 4.098 4.350 0.000 0.000 0.194 79 E C 1.557 178.182 176.600 0.041 0.000 0.988 79 E CA 1.707 58.127 56.400 0.032 0.000 0.811 79 E CB -0.360 29.344 29.700 0.007 0.000 0.746 79 E HN 0.528 nan 8.360 nan 0.000 0.466 80 D N 0.986 121.415 120.400 0.048 0.000 2.123 80 D HA -0.061 4.579 4.640 0.000 0.000 0.200 80 D C 2.022 178.472 176.300 0.250 0.000 0.976 80 D CA 0.890 54.904 54.000 0.022 0.000 0.831 80 D CB -0.173 40.512 40.800 -0.192 0.000 0.974 80 D HN 0.262 nan 8.370 nan 0.000 0.469 81 I N 0.444 121.255 120.570 0.402 0.000 2.208 81 I HA -0.265 3.906 4.170 0.000 0.000 0.245 81 I C 2.335 178.577 176.117 0.209 0.000 1.097 81 I CA 0.717 62.244 61.300 0.378 0.000 1.363 81 I CB -0.160 37.984 38.000 0.240 0.000 1.051 81 I HN -0.093 nan 8.210 nan 0.000 0.413 82 V N 0.421 120.407 119.914 0.121 0.000 2.261 82 V HA -0.286 3.834 4.120 0.000 0.000 0.246 82 V C 2.561 178.694 176.094 0.064 0.000 1.047 82 V CA 1.651 63.983 62.300 0.054 0.000 1.015 82 V CB -0.754 31.080 31.823 0.019 0.000 0.642 82 V HN 0.339 nan 8.190 nan 0.000 0.446 83 K N 0.582 121.022 120.400 0.067 0.000 2.059 83 K HA -0.201 4.119 4.320 0.000 0.000 0.212 83 K C 2.221 178.872 176.600 0.086 0.000 1.050 83 K CA 1.919 58.237 56.287 0.052 0.000 0.927 83 K CB -1.123 31.388 32.500 0.018 0.000 0.714 83 K HN 0.567 nan 8.250 nan 0.000 0.447 84 G N 0.737 109.632 108.800 0.159 0.000 2.408 84 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 84 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 84 G C 1.687 176.679 174.900 0.154 0.000 1.150 84 G CA 0.518 45.736 45.100 0.197 0.000 0.776 84 G HN 0.263 nan 8.290 nan 0.000 0.542 85 I N 0.410 121.073 120.570 0.155 0.000 2.617 85 I HA -0.056 4.114 4.170 0.000 0.000 0.256 85 I C 1.988 178.187 176.117 0.135 0.000 1.167 85 I CA 0.688 62.096 61.300 0.180 0.000 1.469 85 I CB -0.080 38.004 38.000 0.140 0.000 1.098 85 I HN 0.180 nan 8.210 nan 0.000 0.436 86 N N 0.111 118.857 118.700 0.077 0.000 2.398 86 N HA -0.010 4.730 4.740 0.000 0.000 0.188 86 N C 0.539 176.079 175.510 0.049 0.000 1.122 86 N CA -0.132 52.946 53.050 0.048 0.000 0.866 86 N CB 0.282 38.781 38.487 0.019 0.000 0.970 86 N HN 0.230 nan 8.380 nan 0.000 0.462 87 S N 0.373 116.109 115.700 0.059 0.000 2.579 87 S HA 0.147 4.617 4.470 0.000 0.000 0.275 87 S C 0.413 175.043 174.600 0.049 0.000 1.345 87 S CA -0.566 57.662 58.200 0.047 0.000 1.031 87 S CB 0.734 63.963 63.200 0.048 0.000 0.892 87 S HN 0.078 nan 8.310 nan 0.000 0.529 88 N N 2.328 121.050 118.700 0.036 0.000 2.802 88 N HA 0.185 4.925 4.740 0.000 0.000 0.288 88 N C -0.790 174.736 175.510 0.026 0.000 1.268 88 N CA 0.007 53.078 53.050 0.035 0.000 1.035 88 N CB -0.629 37.873 38.487 0.026 0.000 1.353 88 N HN 0.610 nan 8.380 nan 0.000 0.522 89 N N 1.264 119.979 118.700 0.024 0.000 2.531 89 N HA 0.079 4.819 4.740 0.000 0.000 0.268 89 N C 0.655 176.157 175.510 -0.013 0.000 1.023 89 N CA -0.399 52.657 53.050 0.009 0.000 0.896 89 N CB 1.191 39.688 38.487 0.016 0.000 1.233 89 N HN -0.020 nan 8.380 nan 0.000 0.512 90 L N 3.526 124.730 121.223 -0.032 0.000 2.079 90 L HA -0.045 4.295 4.340 0.000 0.000 0.210 90 L C 1.876 178.682 176.870 -0.108 0.000 1.081 90 L CA 1.934 56.722 54.840 -0.087 0.000 0.752 90 L CB -0.133 41.881 42.059 -0.074 0.000 0.896 90 L HN 0.559 nan 8.230 nan 0.000 0.433 91 E N -0.833 119.333 120.200 -0.057 0.000 2.107 91 E HA -0.104 4.247 4.350 0.000 0.000 0.191 91 E C 2.265 178.849 176.600 -0.025 0.000 0.982 91 E CA 1.200 57.573 56.400 -0.045 0.000 0.809 91 E CB -0.114 29.575 29.700 -0.019 0.000 0.756 91 E HN 0.499 nan 8.360 nan 0.000 0.459 92 S N 1.331 117.032 115.700 0.002 0.000 2.368 92 S HA -0.175 4.295 4.470 0.000 0.000 0.225 92 S C 1.951 176.575 174.600 0.041 0.000 1.030 92 S CA 1.045 59.275 58.200 0.050 0.000 0.999 92 S CB -0.161 63.077 63.200 0.064 0.000 0.844 92 S HN 0.311 nan 8.310 nan 0.000 0.459 93 Q N 0.200 119.992 119.800 -0.014 0.000 2.135 93 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 93 Q C 2.226 178.136 176.000 -0.148 0.000 0.981 93 Q CA 1.126 56.895 55.803 -0.057 0.000 0.856 93 Q CB -0.346 28.286 28.738 -0.176 0.000 0.902 93 Q HN 0.359 nan 8.270 nan 0.000 0.425 94 L N 0.916 122.030 121.223 -0.183 0.000 2.046 94 L HA -0.208 4.132 4.340 0.000 0.000 0.208 94 L C 2.064 178.854 176.870 -0.133 0.000 1.077 94 L CA 1.824 56.559 54.840 -0.174 0.000 0.747 94 L CB -0.526 41.450 42.059 -0.138 0.000 0.896 94 L HN 0.151 nan 8.230 nan 0.000 0.432 95 Q N -0.094 119.649 119.800 -0.095 0.000 2.079 95 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 95 Q C 2.340 178.123 176.000 -0.361 0.000 0.974 95 Q CA 1.628 57.340 55.803 -0.151 0.000 0.840 95 Q CB -0.879 27.866 28.738 0.012 0.000 0.898 95 Q HN 0.633 nan 8.270 nan 0.000 0.430 96 A N 0.991 123.696 122.820 -0.192 0.000 1.908 96 A HA -0.170 4.150 4.320 0.000 0.000 0.218 96 A C 2.383 179.853 177.584 -0.190 0.000 1.181 96 A CA 2.098 54.005 52.037 -0.217 0.000 0.627 96 A CB -0.959 18.129 19.000 0.147 0.000 0.818 96 A HN 0.404 nan 8.150 nan 0.000 0.445 97 T N -0.456 114.075 114.554 -0.039 0.000 2.708 97 T HA -0.215 4.135 4.350 0.000 0.000 0.266 97 T C 2.080 176.654 174.700 -0.211 0.000 1.037 97 T CA 1.665 63.789 62.100 0.039 0.000 1.146 97 T CB -0.287 68.644 68.868 0.104 0.000 0.865 97 T HN 0.667 nan 8.240 nan 0.000 0.435 98 Q N 0.724 120.354 119.800 -0.284 0.000 2.061 98 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 98 Q C 2.512 178.231 176.000 -0.468 0.000 0.984 98 Q CA 1.623 57.204 55.803 -0.369 0.000 0.846 98 Q CB -0.355 28.203 28.738 -0.300 0.000 0.902 98 Q HN 0.540 nan 8.270 nan 0.000 0.421 99 A N 0.736 123.183 122.820 -0.621 0.000 1.908 99 A HA -0.173 4.147 4.320 0.000 0.000 0.218 99 A C 2.287 179.614 177.584 -0.428 0.000 1.181 99 A CA 1.844 53.428 52.037 -0.755 0.000 0.627 99 A CB -1.056 16.984 19.000 -1.601 0.000 0.818 99 A HN 0.590 nan 8.150 nan 0.000 0.445 100 A N -0.131 122.509 122.820 -0.298 0.000 1.902 100 A HA -0.182 4.138 4.320 0.000 0.000 0.217 100 A C 2.288 179.711 177.584 -0.269 0.000 1.181 100 A CA 1.767 53.720 52.037 -0.141 0.000 0.623 100 A CB -0.547 18.511 19.000 0.097 0.000 0.818 100 A HN 0.592 nan 8.150 nan 0.000 0.443 101 R N 0.152 120.393 120.500 -0.430 0.000 2.073 101 R HA -0.156 4.184 4.340 0.000 0.000 0.234 101 R C 1.930 177.869 176.300 -0.603 0.000 1.134 101 R CA 1.966 57.689 56.100 -0.629 0.000 0.952 101 R CB -0.424 29.342 30.300 -0.890 0.000 0.850 101 R HN 0.492 nan 8.270 nan 0.000 0.433 102 K N 0.557 120.643 120.400 -0.524 0.000 2.152 102 K HA -0.113 4.207 4.320 0.000 0.000 0.206 102 K C 2.232 178.686 176.600 -0.244 0.000 1.048 102 K CA 1.403 57.457 56.287 -0.389 0.000 0.933 102 K CB -0.141 32.170 32.500 -0.315 0.000 0.721 102 K HN 0.258 nan 8.250 nan 0.000 0.447 103 L N 0.564 121.665 121.223 -0.203 0.000 2.017 103 L HA -0.199 4.141 4.340 0.000 0.000 0.208 103 L C 2.163 178.971 176.870 -0.103 0.000 1.073 103 L CA 1.277 56.051 54.840 -0.109 0.000 0.745 103 L CB -0.302 41.720 42.059 -0.061 0.000 0.894 103 L HN 0.209 nan 8.230 nan 0.000 0.432 104 L N -1.278 119.858 121.223 -0.146 0.000 2.478 104 L HA -0.069 4.272 4.340 0.000 0.000 0.223 104 L C 2.286 179.094 176.870 -0.103 0.000 1.140 104 L CA 0.345 55.117 54.840 -0.113 0.000 0.842 104 L CB -0.180 41.797 42.059 -0.136 0.000 0.953 104 L HN 0.138 nan 8.230 nan 0.000 0.452 105 S N -0.657 114.948 115.700 -0.158 0.000 2.501 105 S HA 0.005 4.475 4.470 0.000 0.000 0.220 105 S C 0.949 175.539 174.600 -0.018 0.000 0.997 105 S CA -0.161 58.000 58.200 -0.066 0.000 0.919 105 S CB -0.240 62.865 63.200 -0.159 0.000 0.778 105 S HN 0.439 nan 8.310 nan 0.000 0.523 106 R N 1.893 122.367 120.500 -0.042 0.000 2.694 106 R HA 0.189 4.529 4.340 0.000 0.000 0.268 106 R C 0.536 176.838 176.300 0.004 0.000 1.061 106 R CA 0.004 56.094 56.100 -0.017 0.000 1.133 106 R CB 0.405 30.691 30.300 -0.024 0.000 1.020 106 R HN 0.080 nan 8.270 nan 0.000 0.475 107 E N 1.009 121.216 120.200 0.012 0.000 2.152 107 E HA -0.079 4.271 4.350 0.000 0.000 0.192 107 E C -0.292 176.318 176.600 0.017 0.000 0.983 107 E CA 1.079 57.491 56.400 0.020 0.000 0.818 107 E CB 0.296 30.009 29.700 0.021 0.000 0.758 107 E HN 0.487 nan 8.360 nan 0.000 0.467 108 K N 0.926 121.333 120.400 0.012 0.000 2.507 108 K HA 0.265 4.586 4.320 0.000 0.000 0.253 108 K C -0.944 175.662 176.600 0.011 0.000 0.969 108 K CA -0.351 55.944 56.287 0.012 0.000 0.908 108 K CB 1.576 34.083 32.500 0.012 0.000 1.127 108 K HN -0.060 nan 8.250 nan 0.000 0.437 109 Q N 1.096 120.903 119.800 0.012 0.000 2.454 109 Q HA -0.133 4.207 4.340 0.000 0.000 0.341 109 Q C -2.245 173.761 176.000 0.010 0.000 1.437 109 Q CA -0.071 55.739 55.803 0.012 0.000 0.935 109 Q CB -1.376 27.369 28.738 0.012 0.000 1.164 109 Q HN 0.532 nan 8.270 nan 0.000 0.373 110 P HA 0.066 nan 4.420 nan 0.000 0.271 110 P C -2.282 175.023 177.300 0.008 0.000 1.218 110 P CA -1.095 62.006 63.100 0.002 0.000 0.780 110 P CB 0.321 32.018 31.700 -0.006 0.000 0.901 111 P HA 0.195 nan 4.420 nan 0.000 0.218 111 P C 1.149 178.462 177.300 0.022 0.000 1.793 111 P CA -0.169 62.941 63.100 0.017 0.000 0.941 111 P CB -0.438 31.274 31.700 0.020 0.000 1.919 112 I N 0.198 120.781 120.570 0.021 0.000 2.118 112 I HA -0.253 3.917 4.170 0.000 0.000 0.241 112 I C 1.902 178.039 176.117 0.032 0.000 1.070 112 I CA 1.574 62.892 61.300 0.029 0.000 1.327 112 I CB -0.513 37.505 38.000 0.029 0.000 1.034 112 I HN 0.080 nan 8.210 nan 0.000 0.405 113 D N 0.682 121.098 120.400 0.026 0.000 2.218 113 D HA -0.134 4.506 4.640 0.000 0.000 0.204 113 D C 1.853 178.164 176.300 0.019 0.000 0.976 113 D CA 0.966 54.980 54.000 0.023 0.000 0.853 113 D CB -0.364 40.448 40.800 0.020 0.000 0.939 113 D HN 0.485 nan 8.370 nan 0.000 0.481 114 N N 0.497 119.209 118.700 0.021 0.000 2.207 114 N HA -0.074 4.666 4.740 0.000 0.000 0.182 114 N C 1.927 177.447 175.510 0.018 0.000 1.020 114 N CA 0.363 53.424 53.050 0.018 0.000 0.858 114 N CB 0.269 38.768 38.487 0.020 0.000 0.991 114 N HN 0.159 nan 8.380 nan 0.000 0.427 115 I N 2.240 122.829 120.570 0.031 0.000 2.226 115 I HA -0.188 3.982 4.170 0.000 0.000 0.245 115 I C 2.413 178.538 176.117 0.013 0.000 1.100 115 I CA 0.889 62.214 61.300 0.041 0.000 1.374 115 I CB -0.937 37.123 38.000 0.099 0.000 1.057 115 I HN 0.066 nan 8.210 nan 0.000 0.413 116 I N 0.376 120.960 120.570 0.022 0.000 2.127 116 I HA -0.334 3.836 4.170 0.000 0.000 0.241 116 I C 2.794 178.901 176.117 -0.017 0.000 1.075 116 I CA 1.442 62.745 61.300 0.005 0.000 1.334 116 I CB -0.452 37.558 38.000 0.018 0.000 1.040 116 I HN 0.181 nan 8.210 nan 0.000 0.405 117 R N 0.536 121.031 120.500 -0.008 0.000 2.127 117 R HA -0.151 4.190 4.340 0.000 0.000 0.238 117 R C 2.262 178.547 176.300 -0.025 0.000 1.134 117 R CA 1.393 57.486 56.100 -0.013 0.000 0.975 117 R CB -0.383 29.914 30.300 -0.004 0.000 0.865 117 R HN 0.397 nan 8.270 nan 0.000 0.447 118 A N -0.002 122.800 122.820 -0.030 0.000 2.172 118 A HA 0.039 4.359 4.320 0.000 0.000 0.216 118 A C 1.396 178.933 177.584 -0.078 0.000 1.154 118 A CA 1.109 53.119 52.037 -0.045 0.000 0.701 118 A CB -0.352 18.624 19.000 -0.041 0.000 0.789 118 A HN 0.500 nan 8.150 nan 0.000 0.465 119 G N -1.468 107.278 108.800 -0.090 0.000 2.160 119 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 119 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 119 G C 0.572 175.349 174.900 -0.205 0.000 1.022 119 G CA 0.393 45.422 45.100 -0.118 0.000 0.741 119 G HN 0.461 nan 8.290 nan 0.000 0.508 120 L N -0.511 120.545 121.223 -0.279 0.000 2.418 120 L HA 0.235 4.575 4.340 0.000 0.000 0.218 120 L C 2.834 179.259 176.870 -0.742 0.000 1.125 120 L CA 0.418 54.907 54.840 -0.585 0.000 0.835 120 L CB -0.237 41.404 42.059 -0.698 0.000 0.953 120 L HN 0.425 nan 8.230 nan 0.000 0.454 121 I N 0.525 120.894 120.570 -0.335 0.000 2.202 121 I HA -0.172 3.998 4.170 0.000 0.000 0.242 121 I C -0.322 175.681 176.117 -0.189 0.000 1.091 121 I CA 1.303 62.517 61.300 -0.143 0.000 1.368 121 I CB -1.193 36.789 38.000 -0.030 0.000 1.058 121 I HN 0.200 nan 8.210 nan 0.000 0.410 122 P HA -0.156 nan 4.420 nan 0.000 0.218 122 P C 1.289 178.404 177.300 -0.308 0.000 1.149 122 P CA 1.242 64.220 63.100 -0.203 0.000 0.817 122 P CB -0.049 31.553 31.700 -0.164 0.000 0.785 123 K N -1.094 119.032 120.400 -0.457 0.000 2.025 123 K HA -0.057 4.264 4.320 0.000 0.000 0.207 123 K C 1.991 178.004 176.600 -0.979 0.000 1.049 123 K CA 1.247 57.102 56.287 -0.720 0.000 0.933 123 K CB -1.284 30.783 32.500 -0.721 0.000 0.714 123 K HN 0.145 nan 8.250 nan 0.000 0.438 124 F N 1.580 121.160 119.950 -0.617 0.000 2.091 124 F HA -0.188 4.339 4.527 0.000 0.000 0.299 124 F C 2.571 178.171 175.800 -0.334 0.000 1.103 124 F CA 0.538 58.286 58.000 -0.420 0.000 1.228 124 F CB -1.408 37.483 39.000 -0.182 0.000 0.984 124 F HN -0.258 nan 8.300 nan 0.000 0.477 125 V N -0.264 119.583 119.914 -0.112 0.000 2.287 125 V HA -0.307 3.813 4.120 0.000 0.000 0.248 125 V C 2.618 178.620 176.094 -0.153 0.000 1.053 125 V CA 2.055 64.254 62.300 -0.169 0.000 1.027 125 V CB -1.140 30.583 31.823 -0.167 0.000 0.646 125 V HN 0.519 nan 8.190 nan 0.000 0.447 126 S N 0.139 115.724 115.700 -0.192 0.000 2.387 126 S HA -0.247 4.224 4.470 0.000 0.000 0.230 126 S C 1.899 176.534 174.600 0.058 0.000 1.035 126 S CA 1.952 60.083 58.200 -0.115 0.000 1.014 126 S CB -0.526 62.565 63.200 -0.181 0.000 0.836 126 S HN 0.470 nan 8.310 nan 0.000 0.466 127 F N 1.833 121.786 119.950 0.006 0.000 2.234 127 F HA 0.195 4.723 4.527 0.000 0.000 0.299 127 F C 2.100 177.891 175.800 -0.015 0.000 1.087 127 F CA -0.199 57.810 58.000 0.014 0.000 1.340 127 F CB -1.142 37.893 39.000 0.058 0.000 1.031 127 F HN 0.211 nan 8.300 nan 0.000 0.500 128 L N -0.465 120.824 121.223 0.110 0.000 2.129 128 L HA -0.189 4.151 4.340 0.000 0.000 0.212 128 L C 2.432 179.318 176.870 0.028 0.000 1.087 128 L CA 1.503 56.346 54.840 0.005 0.000 0.757 128 L CB -1.292 40.658 42.059 -0.181 0.000 0.896 128 L HN 0.247 nan 8.230 nan 0.000 0.434 129 G N -0.500 108.323 108.800 0.038 0.000 2.920 129 G HA2 -0.049 3.911 3.960 0.000 0.000 0.208 129 G HA3 -0.049 3.911 3.960 0.000 0.000 0.208 129 G C 0.734 175.669 174.900 0.057 0.000 1.159 129 G CA -0.240 44.883 45.100 0.038 0.000 0.784 129 G HN 0.217 nan 8.290 nan 0.000 0.535 130 K N 1.429 121.874 120.400 0.074 0.000 2.222 130 K HA 0.174 4.494 4.320 0.000 0.000 0.243 130 K C 1.097 177.722 176.600 0.042 0.000 1.160 130 K CA -0.219 56.104 56.287 0.059 0.000 1.090 130 K CB 0.475 33.010 32.500 0.059 0.000 1.694 130 K HN -0.007 nan 8.250 nan 0.000 0.361 131 T N 1.355 115.937 114.554 0.047 0.000 2.685 131 T HA -0.209 4.141 4.350 0.000 0.000 0.268 131 T C 1.072 175.802 174.700 0.051 0.000 1.034 131 T CA 2.177 64.311 62.100 0.056 0.000 1.149 131 T CB -0.236 68.666 68.868 0.057 0.000 0.860 131 T HN 0.641 nan 8.240 nan 0.000 0.449 132 D N -0.384 120.038 120.400 0.037 0.000 2.351 132 D HA -0.020 4.620 4.640 0.000 0.000 0.216 132 D C 0.879 177.186 176.300 0.012 0.000 0.968 132 D CA 0.305 54.323 54.000 0.029 0.000 0.899 132 D CB -0.285 40.529 40.800 0.022 0.000 0.907 132 D HN 0.410 nan 8.370 nan 0.000 0.514 133 C N 1.311 120.609 119.300 -0.003 0.000 3.328 133 C HA 0.422 4.882 4.460 0.000 0.000 0.230 133 C C 1.812 176.775 174.990 -0.046 0.000 1.232 133 C CA -0.132 58.868 59.018 -0.030 0.000 1.431 133 C CB -1.006 26.704 27.740 -0.049 0.000 1.818 133 C HN 0.342 nan 8.230 nan 0.000 0.484 134 S N 3.020 118.668 115.700 -0.087 0.000 2.383 134 S HA -0.069 4.401 4.470 0.000 0.000 0.229 134 S C -0.777 173.790 174.600 -0.056 0.000 1.030 134 S CA 1.688 59.790 58.200 -0.164 0.000 1.002 134 S CB -1.205 61.665 63.200 -0.550 0.000 0.829 134 S HN 0.626 nan 8.310 nan 0.000 0.467 135 P HA 0.013 nan 4.420 nan 0.000 0.216 135 P C 1.585 178.940 177.300 0.091 0.000 1.150 135 P CA 0.781 63.933 63.100 0.086 0.000 0.837 135 P CB -0.114 31.608 31.700 0.038 0.000 0.786 136 I N -1.044 119.523 120.570 -0.006 0.000 2.439 136 I HA -0.227 3.943 4.170 0.000 0.000 0.251 136 I C 2.225 178.362 176.117 0.032 0.000 1.139 136 I CA 1.259 62.525 61.300 -0.057 0.000 1.438 136 I CB -0.193 37.666 38.000 -0.235 0.000 1.085 136 I HN -0.096 nan 8.210 nan 0.000 0.427 137 Q N -0.143 119.692 119.800 0.059 0.000 2.061 137 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 137 Q C 2.190 178.274 176.000 0.140 0.000 0.984 137 Q CA 2.212 58.072 55.803 0.094 0.000 0.846 137 Q CB -0.377 28.399 28.738 0.063 0.000 0.902 137 Q HN 0.532 nan 8.270 nan 0.000 0.421 138 F N 1.970 121.922 119.950 0.004 0.000 2.075 138 F HA -0.189 4.338 4.527 0.000 0.000 0.297 138 F C 2.078 177.948 175.800 0.116 0.000 1.113 138 F CA 1.471 59.502 58.000 0.052 0.000 1.218 138 F CB -0.121 38.938 39.000 0.100 0.000 0.984 138 F HN -0.009 nan 8.300 nan 0.000 0.472 139 E N 0.273 120.430 120.200 -0.073 0.000 2.072 139 E HA -0.156 4.194 4.350 0.000 0.000 0.191 139 E C 2.416 178.852 176.600 -0.274 0.000 0.985 139 E CA 1.516 57.764 56.400 -0.254 0.000 0.801 139 E CB -0.682 28.919 29.700 -0.165 0.000 0.750 139 E HN 0.547 nan 8.360 nan 0.000 0.452 140 S N 1.300 116.918 115.700 -0.137 0.000 2.383 140 S HA -0.046 4.424 4.470 0.000 0.000 0.227 140 S C 2.287 176.792 174.600 -0.159 0.000 1.026 140 S CA 0.966 59.046 58.200 -0.201 0.000 0.981 140 S CB -0.268 62.996 63.200 0.106 0.000 0.818 140 S HN 0.275 nan 8.310 nan 0.000 0.472 141 A N 1.862 124.680 122.820 -0.004 0.000 1.865 141 A HA -0.121 4.199 4.320 0.000 0.000 0.217 141 A C 1.936 179.553 177.584 0.054 0.000 1.191 141 A CA 1.596 53.748 52.037 0.192 0.000 0.623 141 A CB -1.415 17.715 19.000 0.218 0.000 0.826 141 A HN 0.753 nan 8.150 nan 0.000 0.444 142 W N 0.768 121.829 121.300 -0.399 0.000 2.381 142 W HA -0.054 4.606 4.660 0.000 0.000 0.301 142 W C 2.465 178.728 176.519 -0.427 0.000 1.205 142 W CA 1.497 58.535 57.345 -0.511 0.000 1.285 142 W CB -0.820 28.215 29.460 -0.709 0.000 1.133 142 W HN 0.415 nan 8.180 nan 0.000 0.521 143 A N 0.734 123.394 122.820 -0.267 0.000 1.865 143 A HA -0.213 4.108 4.320 0.000 0.000 0.217 143 A C 2.315 179.757 177.584 -0.237 0.000 1.191 143 A CA 2.196 53.981 52.037 -0.420 0.000 0.623 143 A CB -1.189 17.284 19.000 -0.878 0.000 0.826 143 A HN 0.304 nan 8.150 nan 0.000 0.444 144 L N -0.872 120.252 121.223 -0.164 0.000 2.046 144 L HA -0.179 4.161 4.340 0.000 0.000 0.208 144 L C 2.809 179.709 176.870 0.050 0.000 1.077 144 L CA 1.797 56.661 54.840 0.041 0.000 0.747 144 L CB -0.944 41.248 42.059 0.220 0.000 0.896 144 L HN 0.353 nan 8.230 nan 0.000 0.432 145 T N -0.301 114.248 114.554 -0.008 0.000 2.685 145 T HA -0.193 4.157 4.350 0.000 0.000 0.268 145 T C 1.636 176.268 174.700 -0.113 0.000 1.034 145 T CA 1.763 63.773 62.100 -0.151 0.000 1.149 145 T CB -0.248 68.385 68.868 -0.390 0.000 0.860 145 T HN 0.295 nan 8.240 nan 0.000 0.449 146 N N 0.413 119.067 118.700 -0.075 0.000 2.376 146 N HA 0.189 4.930 4.740 0.000 0.000 0.177 146 N C 1.734 177.241 175.510 -0.005 0.000 1.024 146 N CA 0.374 53.401 53.050 -0.037 0.000 0.893 146 N CB -0.223 38.253 38.487 -0.018 0.000 0.980 146 N HN 0.407 nan 8.380 nan 0.000 0.439 147 I N 0.536 121.107 120.570 0.002 0.000 2.202 147 I HA -0.156 4.015 4.170 0.000 0.000 0.242 147 I C 2.036 178.180 176.117 0.044 0.000 1.091 147 I CA 0.877 62.196 61.300 0.033 0.000 1.368 147 I CB -0.260 37.774 38.000 0.057 0.000 1.058 147 I HN 0.036 nan 8.210 nan 0.000 0.410 148 A N 0.484 123.330 122.820 0.044 0.000 2.172 148 A HA -0.151 4.169 4.320 0.000 0.000 0.216 148 A C 2.335 179.964 177.584 0.076 0.000 1.154 148 A CA 1.622 53.690 52.037 0.051 0.000 0.701 148 A CB -0.625 18.398 19.000 0.038 0.000 0.789 148 A HN 0.527 nan 8.150 nan 0.000 0.465 149 S N -0.889 114.855 115.700 0.074 0.000 2.562 149 S HA 0.301 4.771 4.470 0.000 0.000 0.221 149 S C 1.233 175.883 174.600 0.084 0.000 0.975 149 S CA 0.505 58.767 58.200 0.102 0.000 0.918 149 S CB -0.389 62.868 63.200 0.095 0.000 0.772 149 S HN 0.576 nan 8.310 nan 0.000 0.531 150 G N 1.749 110.589 108.800 0.068 0.000 2.783 150 G HA2 0.411 4.371 3.960 0.000 0.000 0.182 150 G HA3 0.411 4.371 3.960 0.000 0.000 0.182 150 G C 0.318 175.256 174.900 0.063 0.000 1.516 150 G CA 0.113 45.248 45.100 0.058 0.000 1.079 150 G HN 0.562 nan 8.290 nan 0.000 0.573 151 T N -2.273 112.314 114.554 0.056 0.000 2.701 151 T HA 0.203 4.554 4.350 0.000 0.000 0.303 151 T C 1.583 176.328 174.700 0.075 0.000 1.030 151 T CA 0.624 62.757 62.100 0.055 0.000 1.010 151 T CB 0.891 69.785 68.868 0.044 0.000 1.007 151 T HN 0.197 nan 8.240 nan 0.000 0.532 152 S N -0.115 115.629 115.700 0.073 0.000 2.370 152 S HA -0.127 4.343 4.470 0.000 0.000 0.226 152 S C 1.947 176.623 174.600 0.126 0.000 1.033 152 S CA 1.384 59.647 58.200 0.105 0.000 1.011 152 S CB -0.550 62.685 63.200 0.058 0.000 0.852 152 S HN 0.827 nan 8.310 nan 0.000 0.457 153 E N 0.735 120.985 120.200 0.084 0.000 2.085 153 E HA -0.208 4.142 4.350 0.000 0.000 0.194 153 E C 2.263 178.914 176.600 0.085 0.000 0.994 153 E CA 1.105 57.553 56.400 0.080 0.000 0.801 153 E CB -0.052 29.679 29.700 0.052 0.000 0.743 153 E HN 0.587 nan 8.360 nan 0.000 0.453 154 Q N -0.620 119.225 119.800 0.075 0.000 2.049 154 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 154 Q C 2.224 178.265 176.000 0.069 0.000 0.971 154 Q CA 1.755 57.597 55.803 0.065 0.000 0.833 154 Q CB -0.033 28.738 28.738 0.056 0.000 0.896 154 Q HN 0.198 nan 8.270 nan 0.000 0.434 155 T N 1.363 115.971 114.554 0.089 0.000 2.803 155 T HA -0.196 4.154 4.350 0.000 0.000 0.269 155 T C 1.659 176.368 174.700 0.015 0.000 1.052 155 T CA 1.463 63.602 62.100 0.065 0.000 1.136 155 T CB -0.128 68.815 68.868 0.125 0.000 0.864 155 T HN 0.240 nan 8.240 nan 0.000 0.467 156 K N 0.970 121.457 120.400 0.145 0.000 2.148 156 K HA 0.038 4.358 4.320 0.000 0.000 0.204 156 K C 2.470 179.103 176.600 0.056 0.000 1.050 156 K CA 1.047 57.446 56.287 0.187 0.000 0.942 156 K CB -0.247 32.424 32.500 0.284 0.000 0.724 156 K HN 0.297 nan 8.250 nan 0.000 0.446 157 A N 0.609 123.457 122.820 0.047 0.000 1.930 157 A HA -0.067 4.253 4.320 0.000 0.000 0.217 157 A C 2.173 179.758 177.584 0.000 0.000 1.175 157 A CA 1.296 53.348 52.037 0.025 0.000 0.627 157 A CB -0.468 18.550 19.000 0.031 0.000 0.815 157 A HN 0.155 nan 8.150 nan 0.000 0.443 158 V N -0.341 119.571 119.914 -0.004 0.000 2.295 158 V HA -0.225 3.895 4.120 0.000 0.000 0.246 158 V C 2.561 178.614 176.094 -0.067 0.000 1.049 158 V CA 2.031 64.328 62.300 -0.006 0.000 1.024 158 V CB -0.745 31.098 31.823 0.033 0.000 0.648 158 V HN 0.367 nan 8.190 nan 0.000 0.447 159 V N 0.240 120.055 119.914 -0.165 0.000 2.427 159 V HA -0.223 3.898 4.120 0.000 0.000 0.248 159 V C 2.161 178.188 176.094 -0.112 0.000 1.051 159 V CA 2.036 64.190 62.300 -0.244 0.000 1.048 159 V CB -0.714 30.748 31.823 -0.603 0.000 0.666 159 V HN 0.551 nan 8.190 nan 0.000 0.456 160 D N 0.890 121.259 120.400 -0.051 0.000 2.264 160 D HA -0.073 4.567 4.640 0.000 0.000 0.208 160 D C 2.088 178.373 176.300 -0.025 0.000 0.966 160 D CA 1.314 55.309 54.000 -0.008 0.000 0.864 160 D CB -0.402 40.409 40.800 0.018 0.000 0.933 160 D HN 0.495 nan 8.370 nan 0.000 0.499 161 G N -0.484 108.290 108.800 -0.044 0.000 2.848 161 G HA2 0.202 4.162 3.960 0.000 0.000 0.208 161 G HA3 0.202 4.162 3.960 0.000 0.000 0.208 161 G C 1.186 176.042 174.900 -0.075 0.000 1.152 161 G CA 0.400 45.464 45.100 -0.060 0.000 0.789 161 G HN 0.423 nan 8.290 nan 0.000 0.531 162 G N -0.961 107.795 108.800 -0.072 0.000 2.160 162 G HA2 0.008 3.969 3.960 0.000 0.000 0.244 162 G HA3 0.008 3.969 3.960 0.000 0.000 0.244 162 G C 1.154 175.976 174.900 -0.130 0.000 1.022 162 G CA 0.784 45.836 45.100 -0.081 0.000 0.741 162 G HN 1.095 nan 8.290 nan 0.000 0.508 163 A N -0.489 122.246 122.820 -0.142 0.000 2.015 163 A HA 0.267 4.587 4.320 0.000 0.000 0.219 163 A C 2.363 179.878 177.584 -0.115 0.000 1.163 163 A CA 1.692 53.609 52.037 -0.199 0.000 0.646 163 A CB -0.220 18.732 19.000 -0.079 0.000 0.806 163 A HN 0.743 nan 8.150 nan 0.000 0.448 164 I N 0.560 121.051 120.570 -0.130 0.000 2.090 164 I HA -0.168 4.002 4.170 0.000 0.000 0.236 164 I C -0.295 175.740 176.117 -0.136 0.000 1.064 164 I CA 1.661 62.865 61.300 -0.160 0.000 1.324 164 I CB -1.247 36.473 38.000 -0.466 0.000 1.044 164 I HN 0.229 nan 8.210 nan 0.000 0.399 165 P HA -0.187 nan 4.420 nan 0.000 0.218 165 P C 1.310 178.607 177.300 -0.004 0.000 1.148 165 P CA 2.061 65.146 63.100 -0.025 0.000 0.822 165 P CB -0.041 31.693 31.700 0.057 0.000 0.784 166 A N -0.851 121.927 122.820 -0.070 0.000 1.898 166 A HA -0.124 4.196 4.320 0.000 0.000 0.216 166 A C 2.030 179.577 177.584 -0.060 0.000 1.181 166 A CA 1.135 53.108 52.037 -0.106 0.000 0.620 166 A CB -1.573 17.292 19.000 -0.224 0.000 0.819 166 A HN 0.020 nan 8.150 nan 0.000 0.442 167 F N 0.025 119.968 119.950 -0.012 0.000 2.206 167 F HA -0.001 4.527 4.527 0.000 0.000 0.298 167 F C 2.112 177.923 175.800 0.019 0.000 1.090 167 F CA 0.556 58.560 58.000 0.006 0.000 1.323 167 F CB -0.420 38.575 39.000 -0.007 0.000 1.028 167 F HN 0.112 nan 8.300 nan 0.000 0.492 168 I N -1.243 119.444 120.570 0.195 0.000 2.226 168 I HA -0.305 3.865 4.170 0.000 0.000 0.245 168 I C 2.434 178.618 176.117 0.110 0.000 1.100 168 I CA 1.192 62.569 61.300 0.128 0.000 1.374 168 I CB -0.630 37.430 38.000 0.100 0.000 1.057 168 I HN -0.026 nan 8.210 nan 0.000 0.413 169 S N 0.693 116.449 115.700 0.093 0.000 2.400 169 S HA -0.097 4.373 4.470 0.000 0.000 0.232 169 S C 1.881 176.535 174.600 0.091 0.000 1.025 169 S CA 1.133 59.379 58.200 0.077 0.000 0.993 169 S CB -0.228 63.004 63.200 0.053 0.000 0.808 169 S HN 0.363 nan 8.310 nan 0.000 0.478 170 L N 0.914 122.210 121.223 0.121 0.000 2.478 170 L HA 0.056 4.397 4.340 0.000 0.000 0.223 170 L C 1.778 178.732 176.870 0.141 0.000 1.140 170 L CA 0.288 55.210 54.840 0.138 0.000 0.842 170 L CB -0.426 41.745 42.059 0.186 0.000 0.953 170 L HN 0.312 nan 8.230 nan 0.000 0.452 171 L N 0.047 121.350 121.223 0.133 0.000 2.079 171 L HA -0.185 4.155 4.340 0.000 0.000 0.210 171 L C 2.535 179.474 176.870 0.116 0.000 1.081 171 L CA 1.257 56.172 54.840 0.125 0.000 0.752 171 L CB -0.544 41.573 42.059 0.098 0.000 0.896 171 L HN 0.258 nan 8.230 nan 0.000 0.433 172 A N -0.925 121.951 122.820 0.094 0.000 2.238 172 A HA 0.012 4.332 4.320 0.000 0.000 0.208 172 A C 1.265 178.892 177.584 0.071 0.000 1.177 172 A CA 0.144 52.227 52.037 0.077 0.000 0.804 172 A CB -0.337 18.698 19.000 0.060 0.000 0.823 172 A HN 0.302 nan 8.150 nan 0.000 0.482 173 S N 0.994 116.747 115.700 0.088 0.000 2.558 173 S HA 0.143 4.613 4.470 0.000 0.000 0.293 173 S C -0.877 173.750 174.600 0.045 0.000 1.292 173 S CA -0.449 57.804 58.200 0.089 0.000 1.063 173 S CB 0.635 63.908 63.200 0.122 0.000 0.831 173 S HN 0.328 nan 8.310 nan 0.000 0.499 174 P HA 0.024 nan 4.420 nan 0.000 0.237 174 P C -0.348 176.804 177.300 -0.248 0.000 1.178 174 P CA 0.702 63.714 63.100 -0.147 0.000 0.766 174 P CB -0.116 31.447 31.700 -0.228 0.000 0.876 175 H N 0.009 119.067 119.070 -0.020 0.000 2.640 175 H HA 0.379 4.935 4.556 0.000 0.000 0.297 175 H C 1.241 176.525 175.328 -0.074 0.000 1.073 175 H CA -0.229 55.801 56.048 -0.030 0.000 1.305 175 H CB 1.581 31.296 29.762 -0.078 0.000 1.404 175 H HN -0.022 nan 8.280 nan 0.000 0.459 176 A N 4.170 127.004 122.820 0.023 0.000 1.933 176 A HA -0.222 4.098 4.320 0.000 0.000 0.218 176 A C 2.078 179.633 177.584 -0.050 0.000 1.175 176 A CA 1.529 53.488 52.037 -0.130 0.000 0.628 176 A CB -0.652 18.175 19.000 -0.289 0.000 0.814 176 A HN 0.864 nan 8.150 nan 0.000 0.444 177 H N -0.847 118.175 119.070 -0.081 0.000 2.423 177 H HA 0.042 4.598 4.556 0.000 0.000 0.297 177 H C 1.866 177.248 175.328 0.091 0.000 1.075 177 H CA 1.425 57.429 56.048 -0.073 0.000 1.342 177 H CB -0.675 28.906 29.762 -0.302 0.000 1.395 177 H HN 0.497 nan 8.280 nan 0.000 0.530 178 I N 0.733 121.059 120.570 -0.407 0.000 2.333 178 I HA -0.205 3.966 4.170 0.000 0.000 0.246 178 I C 2.866 179.049 176.117 0.109 0.000 1.106 178 I CA 1.005 62.249 61.300 -0.094 0.000 1.411 178 I CB -0.262 37.642 38.000 -0.160 0.000 1.082 178 I HN 0.233 nan 8.210 nan 0.000 0.420 179 S N 0.649 116.418 115.700 0.116 0.000 2.365 179 S HA -0.313 4.158 4.470 0.000 0.000 0.225 179 S C 2.052 176.827 174.600 0.291 0.000 1.039 179 S CA 2.160 60.486 58.200 0.211 0.000 1.033 179 S CB -0.311 63.036 63.200 0.245 0.000 0.887 179 S HN 0.487 nan 8.310 nan 0.000 0.447 180 E N -0.406 120.015 120.200 0.369 0.000 2.110 180 E HA -0.186 4.164 4.350 0.000 0.000 0.193 180 E C 2.252 179.036 176.600 0.307 0.000 0.988 180 E CA 1.121 57.765 56.400 0.406 0.000 0.804 180 E CB -0.130 29.841 29.700 0.451 0.000 0.745 180 E HN 0.437 nan 8.360 nan 0.000 0.458 181 Q N -0.027 119.930 119.800 0.262 0.000 2.119 181 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 181 Q C 2.088 178.133 176.000 0.075 0.000 0.972 181 Q CA 1.275 57.179 55.803 0.170 0.000 0.847 181 Q CB -0.323 28.508 28.738 0.155 0.000 0.903 181 Q HN 0.384 nan 8.270 nan 0.000 0.433 182 A N 0.285 123.182 122.820 0.128 0.000 1.865 182 A HA -0.176 4.144 4.320 0.000 0.000 0.217 182 A C 2.403 179.959 177.584 -0.047 0.000 1.191 182 A CA 1.925 53.995 52.037 0.054 0.000 0.623 182 A CB -0.949 18.176 19.000 0.208 0.000 0.826 182 A HN 0.219 nan 8.150 nan 0.000 0.444 183 V N -1.540 118.420 119.914 0.077 0.000 2.324 183 V HA -0.281 3.840 4.120 0.000 0.000 0.250 183 V C 2.289 178.463 176.094 0.134 0.000 1.060 183 V CA 2.053 64.394 62.300 0.069 0.000 1.042 183 V CB -0.926 30.931 31.823 0.057 0.000 0.650 183 V HN 0.850 nan 8.190 nan 0.000 0.450 184 W N 0.789 122.068 121.300 -0.035 0.000 2.381 184 W HA -0.101 4.559 4.660 0.000 0.000 0.301 184 W C 2.507 178.997 176.519 -0.049 0.000 1.205 184 W CA 1.816 59.181 57.345 0.033 0.000 1.285 184 W CB -0.653 28.773 29.460 -0.056 0.000 1.133 184 W HN 0.280 nan 8.180 nan 0.000 0.521 185 A N 0.746 123.521 122.820 -0.075 0.000 1.858 185 A HA -0.199 4.121 4.320 0.000 0.000 0.216 185 A C 2.275 179.703 177.584 -0.261 0.000 1.190 185 A CA 1.994 53.773 52.037 -0.430 0.000 0.617 185 A CB -1.203 16.842 19.000 -1.590 0.000 0.827 185 A HN 0.272 nan 8.150 nan 0.000 0.443 186 L N -0.505 120.558 121.223 -0.266 0.000 2.079 186 L HA -0.161 4.179 4.340 0.000 0.000 0.210 186 L C 2.808 179.632 176.870 -0.076 0.000 1.081 186 L CA 0.993 55.758 54.840 -0.125 0.000 0.752 186 L CB -0.929 41.084 42.059 -0.077 0.000 0.896 186 L HN 0.523 nan 8.230 nan 0.000 0.433 187 G N 0.125 108.912 108.800 -0.022 0.000 2.480 187 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 187 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 187 G C 1.392 176.244 174.900 -0.080 0.000 1.200 187 G CA 0.894 45.896 45.100 -0.163 0.000 0.782 187 G HN 0.311 nan 8.290 nan 0.000 0.554 188 N N 0.621 119.469 118.700 0.246 0.000 2.104 188 N HA -0.058 4.683 4.740 0.000 0.000 0.190 188 N C 2.263 177.824 175.510 0.085 0.000 1.024 188 N CA 0.882 54.076 53.050 0.241 0.000 0.853 188 N CB -0.254 38.387 38.487 0.255 0.000 1.008 188 N HN 0.391 nan 8.380 nan 0.000 0.424 189 I N 0.917 121.495 120.570 0.013 0.000 2.163 189 I HA -0.217 3.953 4.170 0.000 0.000 0.240 189 I C 2.269 178.407 176.117 0.035 0.000 1.081 189 I CA 1.074 62.359 61.300 -0.025 0.000 1.353 189 I CB -0.295 37.638 38.000 -0.111 0.000 1.054 189 I HN 0.052 nan 8.210 nan 0.000 0.407 190 A N 0.723 123.532 122.820 -0.018 0.000 1.972 190 A HA -0.108 4.213 4.320 0.000 0.000 0.219 190 A C 2.349 179.903 177.584 -0.050 0.000 1.169 190 A CA 1.732 53.756 52.037 -0.023 0.000 0.635 190 A CB -1.309 17.636 19.000 -0.091 0.000 0.810 190 A HN 0.490 nan 8.150 nan 0.000 0.446 191 G N -0.485 108.262 108.800 -0.087 0.000 2.534 191 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 191 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 191 G C 1.112 176.002 174.900 -0.017 0.000 1.128 191 G CA 1.171 46.212 45.100 -0.098 0.000 0.784 191 G HN 0.599 nan 8.290 nan 0.000 0.542 192 D N -0.160 120.279 120.400 0.065 0.000 2.117 192 D HA 0.236 4.876 4.640 0.000 0.000 0.197 192 D C 1.328 177.639 176.300 0.018 0.000 0.987 192 D CA 1.686 55.745 54.000 0.097 0.000 0.829 192 D CB -0.024 40.938 40.800 0.271 0.000 0.961 192 D HN 0.424 nan 8.370 nan 0.000 0.460 193 G N -2.712 106.089 108.800 0.001 0.000 2.315 193 G HA2 0.162 4.122 3.960 0.000 0.000 0.294 193 G HA3 0.162 4.122 3.960 0.000 0.000 0.294 193 G C 0.420 175.285 174.900 -0.057 0.000 1.300 193 G CA 0.129 45.191 45.100 -0.062 0.000 0.843 193 G HN -0.079 nan 8.290 nan 0.000 0.527 194 S N -0.185 115.467 115.700 -0.080 0.000 2.359 194 S HA -0.129 4.341 4.470 0.000 0.000 0.223 194 S C 2.824 177.397 174.600 -0.044 0.000 1.039 194 S CA 2.720 60.884 58.200 -0.061 0.000 1.042 194 S CB -0.608 62.553 63.200 -0.065 0.000 0.915 194 S HN 1.354 nan 8.310 nan 0.000 0.439 195 A N 1.138 123.898 122.820 -0.100 0.000 1.858 195 A HA -0.050 4.270 4.320 0.000 0.000 0.216 195 A C 1.878 179.485 177.584 0.038 0.000 1.190 195 A CA 1.507 53.484 52.037 -0.100 0.000 0.617 195 A CB -0.867 17.983 19.000 -0.251 0.000 0.827 195 A HN 0.449 nan 8.150 nan 0.000 0.443 196 F N -0.179 119.770 119.950 -0.001 0.000 2.259 196 F HA -0.009 4.519 4.527 0.000 0.000 0.298 196 F C 2.354 178.154 175.800 0.001 0.000 1.088 196 F CA 0.866 58.870 58.000 0.008 0.000 1.358 196 F CB -0.717 38.284 39.000 0.002 0.000 1.040 196 F HN 0.261 nan 8.300 nan 0.000 0.505 197 R N 0.680 121.273 120.500 0.156 0.000 2.080 197 R HA -0.182 4.159 4.340 0.000 0.000 0.236 197 R C 1.673 178.013 176.300 0.066 0.000 1.137 197 R CA 2.193 58.330 56.100 0.062 0.000 0.943 197 R CB -0.457 29.843 30.300 -0.000 0.000 0.846 197 R HN 0.108 nan 8.270 nan 0.000 0.431 198 D N 0.572 121.011 120.400 0.065 0.000 2.178 198 D HA -0.142 4.498 4.640 0.000 0.000 0.202 198 D C 1.775 178.134 176.300 0.098 0.000 0.974 198 D CA 0.649 54.684 54.000 0.058 0.000 0.841 198 D CB -0.120 40.701 40.800 0.035 0.000 0.953 198 D HN 0.183 nan 8.370 nan 0.000 0.478 199 L N 0.294 121.612 121.223 0.158 0.000 2.156 199 L HA -0.063 4.277 4.340 0.000 0.000 0.208 199 L C 2.103 179.141 176.870 0.279 0.000 1.095 199 L CA 1.043 56.020 54.840 0.229 0.000 0.770 199 L CB -0.262 41.982 42.059 0.308 0.000 0.914 199 L HN -0.145 nan 8.230 nan 0.000 0.439 200 V N -0.424 119.593 119.914 0.172 0.000 2.427 200 V HA -0.276 3.844 4.120 0.000 0.000 0.248 200 V C 2.423 178.591 176.094 0.124 0.000 1.051 200 V CA 1.964 64.336 62.300 0.120 0.000 1.048 200 V CB -0.351 31.500 31.823 0.047 0.000 0.666 200 V HN 0.377 nan 8.190 nan 0.000 0.456 201 I N -0.552 120.074 120.570 0.093 0.000 2.202 201 I HA -0.226 3.944 4.170 0.000 0.000 0.242 201 I C 2.538 178.696 176.117 0.069 0.000 1.091 201 I CA 1.555 62.894 61.300 0.065 0.000 1.368 201 I CB -0.403 37.621 38.000 0.040 0.000 1.058 201 I HN 0.201 nan 8.210 nan 0.000 0.410 202 K N -0.111 120.329 120.400 0.067 0.000 2.103 202 K HA -0.223 4.097 4.320 0.000 0.000 0.207 202 K C 1.930 178.523 176.600 -0.011 0.000 1.048 202 K CA 1.628 57.922 56.287 0.010 0.000 0.930 202 K CB -0.378 32.105 32.500 -0.027 0.000 0.716 202 K HN 0.416 nan 8.250 nan 0.000 0.444 203 H N -0.887 118.201 119.070 0.030 0.000 2.561 203 H HA 0.007 4.563 4.556 0.000 0.000 0.278 203 H C 0.912 176.258 175.328 0.029 0.000 1.014 203 H CA 0.937 57.003 56.048 0.030 0.000 1.211 203 H CB 0.197 29.980 29.762 0.036 0.000 1.365 203 H HN 0.501 nan 8.280 nan 0.000 0.594 204 G N -0.431 108.440 108.800 0.118 0.000 2.164 204 G HA2 -0.246 3.714 3.960 0.000 0.000 0.212 204 G HA3 -0.246 3.714 3.960 0.000 0.000 0.212 204 G C 1.144 176.087 174.900 0.071 0.000 1.031 204 G CA 0.324 45.469 45.100 0.074 0.000 0.730 204 G HN 0.574 nan 8.290 nan 0.000 0.501 205 A N -0.536 122.328 122.820 0.074 0.000 2.014 205 A HA 0.332 4.652 4.320 0.000 0.000 0.218 205 A C 2.324 179.928 177.584 0.033 0.000 1.163 205 A CA 1.630 53.700 52.037 0.055 0.000 0.652 205 A CB -0.199 18.829 19.000 0.046 0.000 0.808 205 A HN 0.731 nan 8.150 nan 0.000 0.449 206 I N -0.272 120.314 120.570 0.027 0.000 2.233 206 I HA -0.203 3.967 4.170 0.000 0.000 0.243 206 I C 1.861 177.985 176.117 0.013 0.000 1.093 206 I CA 1.287 62.595 61.300 0.013 0.000 1.380 206 I CB -0.500 37.506 38.000 0.011 0.000 1.067 206 I HN 0.281 nan 8.210 nan 0.000 0.413 207 D N 1.222 121.634 120.400 0.019 0.000 2.116 207 D HA -0.161 4.479 4.640 0.000 0.000 0.193 207 D C -0.404 175.908 176.300 0.020 0.000 0.998 207 D CA 1.699 55.710 54.000 0.018 0.000 0.836 207 D CB -1.591 39.222 40.800 0.021 0.000 0.951 207 D HN 0.297 nan 8.370 nan 0.000 0.449 208 P HA -0.044 nan 4.420 nan 0.000 0.218 208 P C 1.879 179.192 177.300 0.022 0.000 1.149 208 P CA 0.635 63.754 63.100 0.033 0.000 0.817 208 P CB -0.035 31.693 31.700 0.047 0.000 0.785 209 L N -1.386 119.842 121.223 0.009 0.000 2.027 209 L HA -0.140 4.200 4.340 0.000 0.000 0.206 209 L C 2.461 179.315 176.870 -0.026 0.000 1.074 209 L CA 1.346 56.176 54.840 -0.016 0.000 0.745 209 L CB -0.979 41.065 42.059 -0.026 0.000 0.898 209 L HN -0.065 nan 8.230 nan 0.000 0.433 210 L N -0.471 120.743 121.223 -0.014 0.000 2.093 210 L HA -0.165 4.176 4.340 0.000 0.000 0.208 210 L C 2.855 179.721 176.870 -0.007 0.000 1.085 210 L CA 0.991 55.822 54.840 -0.015 0.000 0.755 210 L CB -0.782 41.273 42.059 -0.007 0.000 0.904 210 L HN 0.244 nan 8.230 nan 0.000 0.435 211 A N 0.203 123.026 122.820 0.005 0.000 1.972 211 A HA -0.152 4.168 4.320 0.000 0.000 0.219 211 A C 2.222 179.819 177.584 0.022 0.000 1.169 211 A CA 1.303 53.349 52.037 0.015 0.000 0.635 211 A CB -0.615 18.400 19.000 0.024 0.000 0.810 211 A HN 0.391 nan 8.150 nan 0.000 0.446 212 L N -1.094 120.140 121.223 0.018 0.000 2.376 212 L HA -0.035 4.305 4.340 0.000 0.000 0.219 212 L C 1.770 178.645 176.870 0.008 0.000 1.133 212 L CA 0.592 55.453 54.840 0.035 0.000 0.816 212 L CB -0.198 41.863 42.059 0.004 0.000 0.933 212 L HN 0.363 nan 8.230 nan 0.000 0.449 213 L N -0.748 120.460 121.223 -0.024 0.000 2.640 213 L HA 0.233 4.573 4.340 0.000 0.000 0.230 213 L C 1.379 178.241 176.870 -0.013 0.000 1.123 213 L CA -0.350 54.470 54.840 -0.033 0.000 0.900 213 L CB 0.009 42.032 42.059 -0.060 0.000 1.146 213 L HN 0.027 nan 8.230 nan 0.000 0.484 214 A N 1.726 124.546 122.820 -0.000 0.000 3.030 214 A HA 0.400 4.720 4.320 0.000 0.000 0.273 214 A C 0.148 177.738 177.584 0.009 0.000 1.841 214 A CA -0.028 52.011 52.037 0.003 0.000 1.479 214 A CB -1.047 17.957 19.000 0.006 0.000 1.048 214 A HN 0.127 nan 8.150 nan 0.000 0.612 215 V N -1.064 118.853 119.914 0.006 0.000 2.914 215 V HA 0.611 4.731 4.120 0.000 0.000 0.314 215 V C -1.863 174.235 176.094 0.006 0.000 1.084 215 V CA -1.756 60.551 62.300 0.011 0.000 0.963 215 V CB 1.155 32.989 31.823 0.019 0.000 1.025 215 V HN 0.336 nan 8.190 nan 0.000 0.432 216 P HA 0.015 nan 4.420 nan 0.000 0.215 216 P C -0.201 177.106 177.300 0.012 0.000 1.153 216 P CA 1.457 64.562 63.100 0.008 0.000 0.853 216 P CB 0.146 31.851 31.700 0.010 0.000 0.788 217 D N -1.637 118.773 120.400 0.017 0.000 2.620 217 D HA 0.157 4.797 4.640 0.000 0.000 0.252 217 D C 0.927 177.240 176.300 0.023 0.000 1.207 217 D CA -0.387 53.630 54.000 0.029 0.000 0.884 217 D CB 0.931 41.754 40.800 0.038 0.000 1.262 217 D HN -0.207 nan 8.370 nan 0.000 0.552 218 L N 1.856 123.078 121.223 -0.001 0.000 2.127 218 L HA -0.156 4.184 4.340 0.000 0.000 0.211 218 L C 2.047 178.903 176.870 -0.025 0.000 1.089 218 L CA 0.849 55.638 54.840 -0.085 0.000 0.757 218 L CB -0.244 41.641 42.059 -0.291 0.000 0.899 218 L HN 0.325 nan 8.230 nan 0.000 0.434 219 S N -0.793 114.973 115.700 0.110 0.000 2.440 219 S HA -0.170 4.300 4.470 0.000 0.000 0.238 219 S C 2.028 176.684 174.600 0.095 0.000 1.010 219 S CA 1.656 59.962 58.200 0.177 0.000 0.972 219 S CB -0.428 62.873 63.200 0.169 0.000 0.774 219 S HN 0.679 nan 8.310 nan 0.000 0.501 220 T N 0.136 114.727 114.554 0.061 0.000 3.035 220 T HA 0.137 4.487 4.350 0.000 0.000 0.268 220 T C 0.610 175.342 174.700 0.053 0.000 1.109 220 T CA 0.266 62.395 62.100 0.048 0.000 1.119 220 T CB -0.500 68.389 68.868 0.035 0.000 0.900 220 T HN 0.191 nan 8.240 nan 0.000 0.503 221 L N 1.560 122.823 121.223 0.067 0.000 2.453 221 L HA 0.572 4.912 4.340 0.000 0.000 0.261 221 L C 0.981 177.916 176.870 0.108 0.000 1.179 221 L CA -1.041 53.864 54.840 0.109 0.000 0.813 221 L CB 0.311 42.459 42.059 0.148 0.000 1.110 221 L HN 0.196 nan 8.230 nan 0.000 0.466 222 A N 0.789 123.682 122.820 0.121 0.000 2.462 222 A HA 0.025 4.345 4.320 0.000 0.000 0.243 222 A C 1.139 178.798 177.584 0.124 0.000 1.076 222 A CA -0.379 51.714 52.037 0.093 0.000 0.773 222 A CB 0.312 19.338 19.000 0.045 0.000 1.010 222 A HN 1.019 nan 8.150 nan 0.000 0.493 223 C N 2.183 121.537 119.300 0.089 0.000 2.385 223 C HA -0.139 4.321 4.460 0.000 0.000 0.275 223 C C 2.765 177.799 174.990 0.074 0.000 1.207 223 C CA 1.932 61.000 59.018 0.083 0.000 1.760 223 C CB -1.423 26.351 27.740 0.057 0.000 2.051 223 C HN 1.002 nan 8.230 nan 0.000 0.467 224 G N -2.483 106.361 108.800 0.073 0.000 2.394 224 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 224 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 224 G C 1.415 176.371 174.900 0.093 0.000 1.165 224 G CA 0.814 45.944 45.100 0.050 0.000 0.784 224 G HN 0.560 nan 8.290 nan 0.000 0.535 225 Y N 0.790 121.090 120.300 0.001 0.000 2.128 225 Y HA -0.112 4.439 4.550 0.000 0.000 0.284 225 Y C 2.468 178.367 175.900 -0.001 0.000 1.154 225 Y CA 1.466 59.573 58.100 0.012 0.000 1.149 225 Y CB -0.380 38.093 38.460 0.021 0.000 0.976 225 Y HN 0.151 nan 8.280 nan 0.000 0.505 226 L N 0.309 121.563 121.223 0.051 0.000 2.109 226 L HA -0.075 4.265 4.340 0.000 0.000 0.207 226 L C 2.316 179.154 176.870 -0.054 0.000 1.086 226 L CA 1.552 56.355 54.840 -0.062 0.000 0.760 226 L CB -0.600 41.441 42.059 -0.031 0.000 0.910 226 L HN 0.056 nan 8.230 nan 0.000 0.437 227 R N -0.707 119.782 120.500 -0.018 0.000 2.115 227 R HA -0.116 4.224 4.340 0.000 0.000 0.230 227 R C 2.082 178.355 176.300 -0.045 0.000 1.111 227 R CA 1.173 57.258 56.100 -0.025 0.000 0.976 227 R CB -0.445 29.825 30.300 -0.049 0.000 0.870 227 R HN 0.413 nan 8.270 nan 0.000 0.445 228 N N 0.785 119.431 118.700 -0.089 0.000 2.106 228 N HA -0.080 4.660 4.740 0.000 0.000 0.188 228 N C 1.762 177.270 175.510 -0.004 0.000 1.029 228 N CA 1.133 54.122 53.050 -0.103 0.000 0.848 228 N CB 0.009 38.431 38.487 -0.108 0.000 1.007 228 N HN 0.145 nan 8.380 nan 0.000 0.423 229 L N 0.457 121.620 121.223 -0.100 0.000 2.056 229 L HA -0.130 4.210 4.340 0.000 0.000 0.207 229 L C 2.216 179.054 176.870 -0.053 0.000 1.078 229 L CA 1.079 55.848 54.840 -0.119 0.000 0.749 229 L CB -0.632 41.285 42.059 -0.237 0.000 0.901 229 L HN 0.137 nan 8.230 nan 0.000 0.433 230 T N -1.458 113.082 114.554 -0.023 0.000 2.708 230 T HA -0.265 4.085 4.350 0.000 0.000 0.266 230 T C 1.323 176.057 174.700 0.057 0.000 1.037 230 T CA 1.630 63.737 62.100 0.011 0.000 1.146 230 T CB -0.426 68.460 68.868 0.030 0.000 0.865 230 T HN 0.517 nan 8.240 nan 0.000 0.435 231 W N 1.823 123.068 121.300 -0.092 0.000 2.358 231 W HA -0.157 4.503 4.660 0.000 0.000 0.303 231 W C 2.296 178.773 176.519 -0.071 0.000 1.208 231 W CA 1.476 58.769 57.345 -0.087 0.000 1.274 231 W CB -0.821 28.538 29.460 -0.168 0.000 1.138 231 W HN 0.086 nan 8.180 nan 0.000 0.515 232 T N 1.557 116.011 114.554 -0.168 0.000 2.708 232 T HA -0.220 4.130 4.350 0.000 0.000 0.266 232 T C 1.943 176.465 174.700 -0.297 0.000 1.037 232 T CA 1.952 63.825 62.100 -0.379 0.000 1.146 232 T CB -0.627 68.170 68.868 -0.119 0.000 0.865 232 T HN 0.132 nan 8.240 nan 0.000 0.435 233 L N 1.369 122.499 121.223 -0.155 0.000 2.079 233 L HA -0.146 4.195 4.340 0.000 0.000 0.210 233 L C 2.902 179.716 176.870 -0.093 0.000 1.081 233 L CA 1.500 56.280 54.840 -0.100 0.000 0.752 233 L CB -0.686 41.340 42.059 -0.055 0.000 0.896 233 L HN 0.388 nan 8.230 nan 0.000 0.433 234 S N 0.016 115.653 115.700 -0.105 0.000 2.383 234 S HA -0.206 4.264 4.470 0.000 0.000 0.229 234 S C 1.808 176.393 174.600 -0.025 0.000 1.030 234 S CA 1.602 59.798 58.200 -0.006 0.000 1.002 234 S CB -0.348 62.868 63.200 0.027 0.000 0.829 234 S HN 0.425 nan 8.310 nan 0.000 0.467 235 N N 1.467 119.982 118.700 -0.308 0.000 2.331 235 N HA 0.151 4.892 4.740 0.000 0.000 0.180 235 N C 1.597 176.984 175.510 -0.204 0.000 1.019 235 N CA 0.970 53.815 53.050 -0.341 0.000 0.881 235 N CB -0.544 37.602 38.487 -0.570 0.000 0.972 235 N HN 0.466 nan 8.380 nan 0.000 0.435 236 L N -0.380 120.752 121.223 -0.152 0.000 2.376 236 L HA -0.042 4.299 4.340 0.000 0.000 0.219 236 L C 1.426 178.275 176.870 -0.036 0.000 1.133 236 L CA 0.396 55.186 54.840 -0.082 0.000 0.816 236 L CB -0.076 41.945 42.059 -0.062 0.000 0.933 236 L HN 0.173 nan 8.230 nan 0.000 0.449 237 C N -0.949 118.355 119.300 0.007 0.000 2.626 237 C HA 0.087 4.547 4.460 0.000 0.000 0.266 237 C C 1.611 176.644 174.990 0.072 0.000 1.317 237 C CA -0.475 58.589 59.018 0.076 0.000 1.716 237 C CB -1.079 26.749 27.740 0.146 0.000 1.819 237 C HN 0.316 nan 8.230 nan 0.000 0.578 238 R N 1.748 122.199 120.500 -0.081 0.000 2.532 238 R HA 0.314 4.655 4.340 0.000 0.000 0.272 238 R C -0.434 175.704 176.300 -0.271 0.000 1.032 238 R CA -0.007 55.866 56.100 -0.378 0.000 1.089 238 R CB 0.373 30.272 30.300 -0.669 0.000 1.098 238 R HN 0.380 nan 8.270 nan 0.000 0.526 239 N N 0.837 119.347 118.700 -0.316 0.000 5.617 239 N HA -0.185 4.555 4.740 0.000 0.000 0.380 239 N C -1.038 174.415 175.510 -0.095 0.000 1.335 239 N CA 0.653 53.591 53.050 -0.185 0.000 2.459 239 N CB -0.261 38.129 38.487 -0.161 0.000 0.592 239 N HN 0.764 nan 8.380 nan 0.000 0.666 240 K N 0.702 121.062 120.400 -0.067 0.000 2.817 240 K HA 0.230 4.550 4.320 0.000 0.000 0.183 240 K C -1.022 175.562 176.600 -0.028 0.000 1.145 240 K CA -0.109 56.158 56.287 -0.033 0.000 1.114 240 K CB 0.173 32.662 32.500 -0.017 0.000 0.767 240 K HN 0.468 nan 8.250 nan 0.000 0.453 241 N N 2.258 120.936 118.700 -0.036 0.000 2.824 241 N HA 0.161 4.901 4.740 0.000 0.000 0.224 241 N C -2.809 172.681 175.510 -0.033 0.000 1.418 241 N CA -0.496 52.537 53.050 -0.029 0.000 0.743 241 N CB 1.772 40.242 38.487 -0.029 0.000 1.395 241 N HN 0.274 nan 8.380 nan 0.000 0.548 242 P HA 0.453 nan 4.420 nan 0.000 0.278 242 P C -0.297 176.992 177.300 -0.018 0.000 1.266 242 P CA -0.415 62.674 63.100 -0.019 0.000 0.807 242 P CB 0.917 32.609 31.700 -0.014 0.000 1.094 243 A N 1.405 124.219 122.820 -0.009 0.000 2.366 243 A HA 0.451 4.772 4.320 0.000 0.000 0.249 243 A C -2.061 175.521 177.584 -0.004 0.000 1.084 243 A CA -1.035 51.000 52.037 -0.004 0.000 0.794 243 A CB -1.516 17.489 19.000 0.008 0.000 1.034 243 A HN 0.435 nan 8.150 nan 0.000 0.491 244 P HA 0.214 nan 4.420 nan 0.000 0.268 244 P C -2.479 174.824 177.300 0.005 0.000 1.208 244 P CA -0.758 62.342 63.100 -0.000 0.000 0.777 244 P CB -0.502 31.199 31.700 0.003 0.000 0.875 245 P HA 0.019 nan 4.420 nan 0.000 0.264 245 P C 0.998 178.303 177.300 0.007 0.000 1.183 245 P CA 0.349 63.453 63.100 0.006 0.000 0.763 245 P CB 0.216 31.920 31.700 0.007 0.000 0.807 246 L N 2.352 123.580 121.223 0.007 0.000 2.043 246 L HA -0.242 4.098 4.340 0.000 0.000 0.212 246 L C 2.012 178.887 176.870 0.008 0.000 1.075 246 L CA 1.944 56.789 54.840 0.008 0.000 0.752 246 L CB -0.792 41.270 42.059 0.006 0.000 0.891 246 L HN 0.508 nan 8.230 nan 0.000 0.432 247 D N 0.119 120.523 120.400 0.006 0.000 2.219 247 D HA -0.166 4.474 4.640 0.000 0.000 0.205 247 D C 2.022 178.326 176.300 0.007 0.000 0.970 247 D CA 1.296 55.300 54.000 0.006 0.000 0.851 247 D CB -0.034 40.769 40.800 0.005 0.000 0.943 247 D HN 0.360 nan 8.370 nan 0.000 0.488 248 A N 1.101 123.926 122.820 0.008 0.000 1.968 248 A HA 0.017 4.337 4.320 0.000 0.000 0.217 248 A C 2.575 180.164 177.584 0.008 0.000 1.169 248 A CA 0.823 52.864 52.037 0.008 0.000 0.638 248 A CB -0.547 18.459 19.000 0.009 0.000 0.812 248 A HN 0.176 nan 8.150 nan 0.000 0.446 249 V N 0.260 120.180 119.914 0.011 0.000 2.379 249 V HA -0.180 3.940 4.120 0.000 0.000 0.245 249 V C 2.439 178.540 176.094 0.011 0.000 1.044 249 V CA 1.864 64.172 62.300 0.014 0.000 1.036 249 V CB -0.751 31.083 31.823 0.018 0.000 0.664 249 V HN 0.484 nan 8.190 nan 0.000 0.453 250 E N 0.100 120.305 120.200 0.009 0.000 2.118 250 E HA -0.299 4.052 4.350 0.000 0.000 0.195 250 E C 2.189 178.793 176.600 0.007 0.000 0.992 250 E CA 1.574 57.978 56.400 0.008 0.000 0.804 250 E CB -0.210 29.494 29.700 0.006 0.000 0.741 250 E HN 0.691 nan 8.360 nan 0.000 0.458 251 Q N 0.019 119.822 119.800 0.006 0.000 2.123 251 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 251 Q C 2.295 178.297 176.000 0.004 0.000 0.966 251 Q CA 0.738 56.544 55.803 0.005 0.000 0.845 251 Q CB 0.071 28.813 28.738 0.006 0.000 0.907 251 Q HN 0.254 nan 8.270 nan 0.000 0.439 252 I N 0.249 120.821 120.570 0.004 0.000 2.333 252 I HA -0.262 3.909 4.170 0.000 0.000 0.246 252 I C 2.128 178.248 176.117 0.005 0.000 1.106 252 I CA 0.517 61.818 61.300 0.002 0.000 1.411 252 I CB -0.107 37.894 38.000 0.002 0.000 1.082 252 I HN 0.225 nan 8.210 nan 0.000 0.420 253 L N 0.798 122.027 121.223 0.009 0.000 1.997 253 L HA -0.222 4.119 4.340 0.000 0.000 0.216 253 L C -0.268 176.610 176.870 0.013 0.000 1.074 253 L CA 2.092 56.939 54.840 0.012 0.000 0.763 253 L CB -1.851 40.216 42.059 0.013 0.000 0.890 253 L HN 0.196 nan 8.230 nan 0.000 0.434 254 P HA -0.159 nan 4.420 nan 0.000 0.215 254 P C 1.598 178.904 177.300 0.011 0.000 1.157 254 P CA 1.657 64.763 63.100 0.010 0.000 0.874 254 P CB -0.111 31.592 31.700 0.004 0.000 0.790 255 T N -0.164 114.392 114.554 0.004 0.000 2.746 255 T HA -0.137 4.213 4.350 0.000 0.000 0.267 255 T C 1.697 176.401 174.700 0.006 0.000 1.039 255 T CA 0.955 63.054 62.100 -0.001 0.000 1.142 255 T CB -0.963 67.898 68.868 -0.011 0.000 0.866 255 T HN -0.026 nan 8.240 nan 0.000 0.444 256 L N 1.375 122.603 121.223 0.008 0.000 2.042 256 L HA -0.061 4.279 4.340 0.000 0.000 0.210 256 L C 2.470 179.359 176.870 0.032 0.000 1.076 256 L CA 1.476 56.324 54.840 0.012 0.000 0.749 256 L CB -0.830 41.235 42.059 0.010 0.000 0.893 256 L HN 0.079 nan 8.230 nan 0.000 0.432 257 V N -0.365 119.576 119.914 0.046 0.000 2.332 257 V HA -0.337 3.783 4.120 0.000 0.000 0.248 257 V C 2.774 178.964 176.094 0.160 0.000 1.055 257 V CA 2.165 64.521 62.300 0.093 0.000 1.038 257 V CB -0.658 31.213 31.823 0.080 0.000 0.651 257 V HN 0.480 nan 8.190 nan 0.000 0.450 258 R N -0.424 120.132 120.500 0.094 0.000 2.083 258 R HA -0.133 4.207 4.340 0.000 0.000 0.237 258 R C 2.287 178.653 176.300 0.111 0.000 1.137 258 R CA 1.633 57.788 56.100 0.091 0.000 0.951 258 R CB -0.351 29.967 30.300 0.029 0.000 0.851 258 R HN 0.444 nan 8.270 nan 0.000 0.434 259 L N 0.327 121.584 121.223 0.057 0.000 2.127 259 L HA -0.204 4.137 4.340 0.000 0.000 0.211 259 L C 2.231 179.149 176.870 0.079 0.000 1.089 259 L CA 0.647 55.514 54.840 0.045 0.000 0.757 259 L CB -0.363 41.699 42.059 0.006 0.000 0.899 259 L HN 0.260 nan 8.230 nan 0.000 0.434 260 L N -1.178 120.077 121.223 0.052 0.000 2.456 260 L HA -0.142 4.198 4.340 0.000 0.000 0.224 260 L C 2.003 178.780 176.870 -0.154 0.000 1.148 260 L CA 1.504 56.316 54.840 -0.046 0.000 0.825 260 L CB -0.548 41.460 42.059 -0.084 0.000 0.937 260 L HN 0.283 nan 8.230 nan 0.000 0.450 261 H N -2.809 116.286 119.070 0.042 0.000 2.594 261 H HA 0.148 4.704 4.556 0.000 0.000 0.279 261 H C -0.092 175.286 175.328 0.082 0.000 1.042 261 H CA -0.229 55.844 56.048 0.042 0.000 1.177 261 H CB 0.149 29.929 29.762 0.030 0.000 1.524 261 H HN 0.319 nan 8.280 nan 0.000 0.537 262 H N 1.844 120.950 119.070 0.061 0.000 2.607 262 H HA -0.000 4.556 4.556 0.000 0.000 0.367 262 H C 1.091 176.427 175.328 0.013 0.000 1.181 262 H CA -0.084 55.987 56.048 0.037 0.000 1.402 262 H CB 0.884 30.661 29.762 0.026 0.000 1.474 262 H HN 0.237 nan 8.280 nan 0.000 0.596 263 N N 0.441 118.785 118.700 -0.593 0.000 2.280 263 N HA -0.014 4.726 4.740 0.000 0.000 0.192 263 N C -0.738 174.576 175.510 -0.326 0.000 1.109 263 N CA -0.164 52.668 53.050 -0.364 0.000 0.855 263 N CB 0.267 38.592 38.487 -0.270 0.000 0.974 263 N HN 0.403 nan 8.380 nan 0.000 0.482 264 D N 1.305 121.477 120.400 -0.380 0.000 2.316 264 D HA 0.181 4.822 4.640 0.000 0.000 0.245 264 D C -1.420 174.869 176.300 -0.019 0.000 1.171 264 D CA -2.483 51.456 54.000 -0.102 0.000 0.856 264 D CB 1.447 42.286 40.800 0.066 0.000 1.090 264 D HN -0.015 nan 8.370 nan 0.000 0.476 265 P HA -0.164 nan 4.420 nan 0.000 0.218 265 P C 0.702 178.008 177.300 0.011 0.000 1.148 265 P CA 1.040 64.130 63.100 -0.016 0.000 0.822 265 P CB 0.538 32.225 31.700 -0.022 0.000 0.784 266 E N -0.234 119.980 120.200 0.024 0.000 2.072 266 E HA -0.092 4.258 4.350 0.000 0.000 0.191 266 E C 2.167 178.805 176.600 0.063 0.000 0.985 266 E CA 0.721 57.144 56.400 0.038 0.000 0.801 266 E CB -1.347 28.363 29.700 0.017 0.000 0.750 266 E HN 0.015 nan 8.360 nan 0.000 0.452 267 V N 0.810 120.772 119.914 0.080 0.000 2.392 267 V HA -0.246 3.875 4.120 0.000 0.000 0.249 267 V C 2.171 178.308 176.094 0.071 0.000 1.059 267 V CA 1.468 63.827 62.300 0.098 0.000 1.051 267 V CB -0.424 31.509 31.823 0.183 0.000 0.658 267 V HN 0.247 nan 8.190 nan 0.000 0.455 268 L N -0.242 121.008 121.223 0.044 0.000 2.072 268 L HA -0.099 4.241 4.340 0.000 0.000 0.205 268 L C 2.749 179.602 176.870 -0.029 0.000 1.079 268 L CA 1.395 56.231 54.840 -0.007 0.000 0.752 268 L CB -0.796 41.240 42.059 -0.037 0.000 0.906 268 L HN 0.344 nan 8.230 nan 0.000 0.436 269 A N -0.043 122.776 122.820 -0.001 0.000 1.892 269 A HA -0.263 4.057 4.320 0.000 0.000 0.218 269 A C 1.950 179.593 177.584 0.098 0.000 1.188 269 A CA 2.257 54.297 52.037 0.005 0.000 0.631 269 A CB -0.547 18.512 19.000 0.099 0.000 0.822 269 A HN 0.363 nan 8.150 nan 0.000 0.447 270 D N -0.715 119.792 120.400 0.179 0.000 2.234 270 D HA 0.000 4.641 4.640 0.000 0.000 0.205 270 D C 2.278 178.653 176.300 0.124 0.000 0.962 270 D CA 1.127 55.280 54.000 0.255 0.000 0.855 270 D CB -0.117 40.824 40.800 0.235 0.000 0.951 270 D HN 0.368 nan 8.370 nan 0.000 0.500 271 S N -0.030 115.698 115.700 0.047 0.000 2.356 271 S HA -0.156 4.314 4.470 0.000 0.000 0.223 271 S C 2.274 176.837 174.600 -0.061 0.000 1.032 271 S CA 0.765 58.963 58.200 -0.004 0.000 1.005 271 S CB -0.370 62.821 63.200 -0.015 0.000 0.867 271 S HN 0.372 nan 8.310 nan 0.000 0.449 272 C N 0.100 119.327 119.300 -0.121 0.000 2.429 272 C HA -0.088 4.373 4.460 0.000 0.000 0.277 272 C C 2.256 177.062 174.990 -0.306 0.000 1.262 272 C CA 0.144 59.022 59.018 -0.234 0.000 1.733 272 C CB -1.599 25.944 27.740 -0.329 0.000 2.010 272 C HN 0.731 nan 8.230 nan 0.000 0.483 273 W N 0.999 122.146 121.300 -0.255 0.000 2.333 273 W HA -0.187 4.473 4.660 0.000 0.000 0.316 273 W C 2.693 178.712 176.519 -0.834 0.000 1.215 273 W CA 1.339 58.363 57.345 -0.535 0.000 1.278 273 W CB -0.633 28.579 29.460 -0.412 0.000 1.154 273 W HN 0.294 nan 8.180 nan 0.000 0.486 274 A N 0.313 123.007 122.820 -0.211 0.000 1.873 274 A HA -0.244 4.076 4.320 0.000 0.000 0.218 274 A C 1.857 179.394 177.584 -0.079 0.000 1.193 274 A CA 2.009 53.987 52.037 -0.098 0.000 0.629 274 A CB -1.017 17.990 19.000 0.011 0.000 0.826 274 A HN 0.191 nan 8.150 nan 0.000 0.447 275 I N 1.097 121.616 120.570 -0.085 0.000 2.208 275 I HA -0.241 3.929 4.170 0.000 0.000 0.245 275 I C 2.889 178.974 176.117 -0.054 0.000 1.097 275 I CA 2.158 63.425 61.300 -0.055 0.000 1.363 275 I CB -1.501 36.457 38.000 -0.070 0.000 1.051 275 I HN 0.582 nan 8.210 nan 0.000 0.413 276 S N 0.674 116.295 115.700 -0.132 0.000 2.399 276 S HA -0.208 4.262 4.470 0.000 0.000 0.231 276 S C 2.119 176.772 174.600 0.087 0.000 1.022 276 S CA 0.963 59.127 58.200 -0.061 0.000 0.983 276 S CB -0.696 62.431 63.200 -0.121 0.000 0.803 276 S HN 0.365 nan 8.310 nan 0.000 0.480 277 Y N 1.887 122.262 120.300 0.125 0.000 2.184 277 Y HA 0.248 4.799 4.550 0.000 0.000 0.290 277 Y C 2.328 178.261 175.900 0.055 0.000 1.129 277 Y CA 0.004 58.159 58.100 0.091 0.000 1.144 277 Y CB -0.987 37.514 38.460 0.069 0.000 0.995 277 Y HN 0.218 nan 8.280 nan 0.000 0.513 278 L N -0.275 121.060 121.223 0.187 0.000 2.275 278 L HA -0.137 4.203 4.340 0.000 0.000 0.215 278 L C 1.988 178.906 176.870 0.080 0.000 1.119 278 L CA 1.759 56.664 54.840 0.109 0.000 0.790 278 L CB -0.817 41.285 42.059 0.071 0.000 0.919 278 L HN 0.328 nan 8.230 nan 0.000 0.443 279 T N -5.413 109.188 114.554 0.079 0.000 3.107 279 T HA -0.010 4.340 4.350 0.000 0.000 0.249 279 T C 0.701 175.452 174.700 0.085 0.000 1.096 279 T CA -0.243 61.894 62.100 0.062 0.000 1.012 279 T CB -0.166 68.728 68.868 0.043 0.000 0.977 279 T HN -0.017 nan 8.240 nan 0.000 0.527 280 D N 1.678 122.147 120.400 0.115 0.000 2.558 280 D HA 0.531 5.171 4.640 0.000 0.000 0.221 280 D C 0.512 176.864 176.300 0.086 0.000 1.143 280 D CA 0.254 54.327 54.000 0.123 0.000 1.010 280 D CB -0.290 40.605 40.800 0.157 0.000 1.068 280 D HN 0.589 nan 8.370 nan 0.000 0.511 281 G N 2.106 110.947 108.800 0.069 0.000 2.335 281 G HA2 0.267 4.227 3.960 0.000 0.000 0.291 281 G HA3 0.267 4.227 3.960 0.000 0.000 0.291 281 G C -2.856 172.065 174.900 0.034 0.000 1.261 281 G CA -0.888 44.240 45.100 0.047 0.000 0.871 281 G HN 0.193 nan 8.290 nan 0.000 0.491 282 P HA 0.251 nan 4.420 nan 0.000 0.272 282 P C 0.706 178.013 177.300 0.012 0.000 1.240 282 P CA -0.378 62.731 63.100 0.015 0.000 0.791 282 P CB 0.516 32.222 31.700 0.011 0.000 0.978 283 N N 0.173 118.875 118.700 0.004 0.000 2.192 283 N HA -0.213 4.527 4.740 0.000 0.000 0.188 283 N C 1.063 176.573 175.510 0.001 0.000 1.013 283 N CA 0.955 54.004 53.050 -0.001 0.000 0.863 283 N CB -0.122 38.361 38.487 -0.007 0.000 0.990 283 N HN 0.517 nan 8.380 nan 0.000 0.430 284 E N 0.731 120.933 120.200 0.003 0.000 2.072 284 E HA -0.057 4.293 4.350 0.000 0.000 0.191 284 E C 1.923 178.528 176.600 0.007 0.000 0.985 284 E CA 0.721 57.123 56.400 0.004 0.000 0.801 284 E CB 0.063 29.765 29.700 0.004 0.000 0.750 284 E HN 0.177 nan 8.360 nan 0.000 0.452 285 R N 0.417 120.924 120.500 0.012 0.000 2.073 285 R HA -0.024 4.317 4.340 0.000 0.000 0.234 285 R C 2.404 178.714 176.300 0.017 0.000 1.134 285 R CA 0.989 57.099 56.100 0.018 0.000 0.952 285 R CB -0.911 29.404 30.300 0.026 0.000 0.850 285 R HN 0.303 nan 8.270 nan 0.000 0.433 286 I N 0.749 121.327 120.570 0.014 0.000 2.208 286 I HA -0.267 3.903 4.170 0.000 0.000 0.245 286 I C 2.352 178.471 176.117 0.003 0.000 1.097 286 I CA 1.394 62.700 61.300 0.009 0.000 1.363 286 I CB -0.291 37.711 38.000 0.002 0.000 1.051 286 I HN 0.118 nan 8.210 nan 0.000 0.413 287 E N 1.669 121.869 120.200 0.001 0.000 2.077 287 E HA -0.232 4.119 4.350 0.000 0.000 0.193 287 E C 2.249 178.850 176.600 0.001 0.000 0.989 287 E CA 1.602 58.001 56.400 -0.002 0.000 0.800 287 E CB -0.292 29.406 29.700 -0.003 0.000 0.746 287 E HN 0.534 nan 8.360 nan 0.000 0.452 288 M N -1.462 118.141 119.600 0.005 0.000 2.374 288 M HA -0.043 4.437 4.480 0.000 0.000 0.264 288 M C 1.718 178.022 176.300 0.008 0.000 1.067 288 M CA 1.142 56.446 55.300 0.006 0.000 1.103 288 M CB -0.158 32.447 32.600 0.008 0.000 1.402 288 M HN -0.045 nan 8.290 nan 0.000 0.444 289 V N 0.712 120.631 119.914 0.008 0.000 2.346 289 V HA -0.128 3.992 4.120 0.000 0.000 0.244 289 V C 2.607 178.703 176.094 0.004 0.000 1.037 289 V CA 1.259 63.563 62.300 0.007 0.000 1.029 289 V CB -0.222 31.605 31.823 0.008 0.000 0.663 289 V HN 0.362 nan 8.190 nan 0.000 0.454 290 V N -0.154 119.760 119.914 -0.000 0.000 2.407 290 V HA -0.256 3.864 4.120 0.000 0.000 0.248 290 V C 2.454 178.548 176.094 -0.001 0.000 1.055 290 V CA 1.958 64.255 62.300 -0.004 0.000 1.049 290 V CB -0.695 31.122 31.823 -0.010 0.000 0.662 290 V HN 0.448 nan 8.190 nan 0.000 0.455 291 K N 0.449 120.849 120.400 0.000 0.000 2.160 291 K HA -0.160 4.161 4.320 0.000 0.000 0.206 291 K C 1.924 178.526 176.600 0.004 0.000 1.047 291 K CA 1.211 57.499 56.287 0.001 0.000 0.930 291 K CB -0.136 32.364 32.500 0.001 0.000 0.720 291 K HN 0.232 nan 8.250 nan 0.000 0.450 292 K N -0.856 119.549 120.400 0.008 0.000 2.525 292 K HA 0.086 4.406 4.320 0.000 0.000 0.192 292 K C 0.643 177.255 176.600 0.021 0.000 1.029 292 K CA 0.857 57.152 56.287 0.013 0.000 1.029 292 K CB 0.243 32.753 32.500 0.017 0.000 0.814 292 K HN 0.392 nan 8.250 nan 0.000 0.503 293 G N 1.583 110.394 108.800 0.018 0.000 2.160 293 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 293 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 293 G C 0.700 175.627 174.900 0.046 0.000 1.022 293 G CA 0.455 45.570 45.100 0.025 0.000 0.741 293 G HN 0.235 nan 8.290 nan 0.000 0.508 294 V N -3.056 116.878 119.914 0.034 0.000 3.406 294 V HA 0.188 4.309 4.120 0.000 0.000 0.263 294 V C 2.355 178.447 176.094 -0.003 0.000 1.172 294 V CA 1.408 63.726 62.300 0.030 0.000 1.140 294 V CB 0.014 31.842 31.823 0.008 0.000 0.784 294 V HN 0.291 nan 8.190 nan 0.000 0.467 295 V N 1.110 121.021 119.914 -0.005 0.000 2.287 295 V HA -0.124 3.996 4.120 0.000 0.000 0.248 295 V C 0.552 176.635 176.094 -0.018 0.000 1.053 295 V CA 2.973 65.262 62.300 -0.018 0.000 1.027 295 V CB -1.770 30.042 31.823 -0.018 0.000 0.646 295 V HN 0.509 nan 8.190 nan 0.000 0.447 296 P HA -0.218 nan 4.420 nan 0.000 0.216 296 P C 1.725 179.017 177.300 -0.014 0.000 1.153 296 P CA 1.597 64.697 63.100 0.001 0.000 0.858 296 P CB 0.002 31.716 31.700 0.023 0.000 0.789 297 Q N -0.569 119.215 119.800 -0.027 0.000 2.172 297 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 297 Q C 1.998 177.926 176.000 -0.121 0.000 0.964 297 Q CA 1.272 57.011 55.803 -0.107 0.000 0.855 297 Q CB -1.130 27.448 28.738 -0.268 0.000 0.918 297 Q HN 0.158 nan 8.270 nan 0.000 0.444 298 L N -0.853 120.313 121.223 -0.095 0.000 2.017 298 L HA -0.184 4.156 4.340 0.000 0.000 0.208 298 L C 2.254 179.077 176.870 -0.079 0.000 1.073 298 L CA 1.081 55.864 54.840 -0.095 0.000 0.745 298 L CB -0.617 41.396 42.059 -0.078 0.000 0.894 298 L HN 0.128 nan 8.230 nan 0.000 0.432 299 V N 0.183 120.066 119.914 -0.052 0.000 2.287 299 V HA -0.356 3.764 4.120 0.000 0.000 0.248 299 V C 2.594 178.660 176.094 -0.046 0.000 1.053 299 V CA 2.134 64.413 62.300 -0.035 0.000 1.027 299 V CB -0.575 31.238 31.823 -0.016 0.000 0.646 299 V HN 0.471 nan 8.190 nan 0.000 0.447 300 K N -0.133 120.238 120.400 -0.048 0.000 2.074 300 K HA -0.220 4.101 4.320 0.000 0.000 0.209 300 K C 2.050 178.608 176.600 -0.071 0.000 1.048 300 K CA 1.866 58.122 56.287 -0.052 0.000 0.926 300 K CB -0.271 32.200 32.500 -0.049 0.000 0.713 300 K HN 0.428 nan 8.250 nan 0.000 0.444 301 L N 0.717 121.885 121.223 -0.092 0.000 2.217 301 L HA -0.127 4.213 4.340 0.000 0.000 0.211 301 L C 2.308 179.113 176.870 -0.109 0.000 1.107 301 L CA 0.060 54.837 54.840 -0.106 0.000 0.783 301 L CB -0.274 41.707 42.059 -0.129 0.000 0.919 301 L HN 0.221 nan 8.230 nan 0.000 0.442 302 L N 0.245 121.405 121.223 -0.105 0.000 2.265 302 L HA -0.075 4.265 4.340 0.000 0.000 0.215 302 L C 2.039 178.838 176.870 -0.119 0.000 1.117 302 L CA 1.557 56.324 54.840 -0.121 0.000 0.782 302 L CB -0.705 41.290 42.059 -0.106 0.000 0.914 302 L HN 0.135 nan 8.230 nan 0.000 0.441 303 G N -1.558 107.187 108.800 -0.091 0.000 3.141 303 G HA2 0.354 4.314 3.960 0.000 0.000 0.218 303 G HA3 0.354 4.314 3.960 0.000 0.000 0.218 303 G C 0.611 175.469 174.900 -0.071 0.000 1.170 303 G CA 0.302 45.354 45.100 -0.080 0.000 0.769 303 G HN 0.523 nan 8.290 nan 0.000 0.546 304 A N -0.319 122.455 122.820 -0.077 0.000 2.366 304 A HA 0.511 4.831 4.320 0.000 0.000 0.249 304 A C 1.619 179.166 177.584 -0.061 0.000 1.084 304 A CA 0.485 52.482 52.037 -0.066 0.000 0.794 304 A CB 0.423 19.379 19.000 -0.073 0.000 1.034 304 A HN 0.133 nan 8.150 nan 0.000 0.491 305 T N 0.674 115.199 114.554 -0.048 0.000 2.896 305 T HA 0.008 4.358 4.350 0.000 0.000 0.263 305 T C 0.272 174.949 174.700 -0.038 0.000 1.050 305 T CA 1.362 63.438 62.100 -0.040 0.000 1.140 305 T CB -0.230 68.620 68.868 -0.030 0.000 0.877 305 T HN 0.719 nan 8.240 nan 0.000 0.457 306 E N 1.558 121.734 120.200 -0.040 0.000 2.166 306 E HA 0.250 4.600 4.350 0.000 0.000 0.279 306 E C 0.775 177.351 176.600 -0.039 0.000 1.095 306 E CA -0.206 56.175 56.400 -0.032 0.000 0.888 306 E CB 0.711 30.393 29.700 -0.029 0.000 1.041 306 E HN 0.046 nan 8.360 nan 0.000 0.414 307 L N 6.296 127.502 121.223 -0.028 0.000 2.043 307 L HA -0.145 4.195 4.340 0.000 0.000 0.212 307 L C -0.952 175.904 176.870 -0.022 0.000 1.075 307 L CA 1.945 56.769 54.840 -0.027 0.000 0.752 307 L CB -0.519 41.536 42.059 -0.007 0.000 0.891 307 L HN 0.552 nan 8.230 nan 0.000 0.432 308 P HA -0.074 nan 4.420 nan 0.000 0.234 308 P C 1.537 178.820 177.300 -0.029 0.000 1.167 308 P CA 1.268 64.394 63.100 0.044 0.000 0.763 308 P CB 0.059 31.804 31.700 0.074 0.000 0.835 309 I N -2.049 118.475 120.570 -0.076 0.000 2.729 309 I HA -0.086 4.084 4.170 0.000 0.000 0.256 309 I C 2.079 178.083 176.117 -0.189 0.000 1.115 309 I CA 0.576 61.794 61.300 -0.137 0.000 1.446 309 I CB -0.604 37.335 38.000 -0.102 0.000 1.176 309 I HN -0.248 nan 8.210 nan 0.000 0.446 310 V N 1.128 120.955 119.914 -0.145 0.000 2.282 310 V HA -0.313 3.807 4.120 0.000 0.000 0.249 310 V C 2.559 178.535 176.094 -0.198 0.000 1.057 310 V CA 2.581 64.787 62.300 -0.157 0.000 1.032 310 V CB -1.020 30.729 31.823 -0.123 0.000 0.645 310 V HN 0.461 nan 8.190 nan 0.000 0.447 311 T N 0.806 115.247 114.554 -0.188 0.000 2.607 311 T HA -0.131 4.219 4.350 0.000 0.000 0.267 311 T C 0.090 174.528 174.700 -0.436 0.000 1.049 311 T CA 2.305 64.279 62.100 -0.210 0.000 1.162 311 T CB -1.334 67.485 68.868 -0.081 0.000 0.863 311 T HN 0.524 nan 8.240 nan 0.000 0.424 312 P HA 0.055 nan 4.420 nan 0.000 0.217 312 P C 1.426 178.384 177.300 -0.570 0.000 1.151 312 P CA 1.293 63.710 63.100 -1.140 0.000 0.828 312 P CB -0.186 30.454 31.700 -1.766 0.000 0.788 313 A N 0.384 122.963 122.820 -0.401 0.000 1.883 313 A HA -0.190 4.130 4.320 0.000 0.000 0.217 313 A C 2.241 179.721 177.584 -0.174 0.000 1.186 313 A CA 1.734 53.623 52.037 -0.248 0.000 0.624 313 A CB -1.703 17.178 19.000 -0.198 0.000 0.822 313 A HN 0.175 nan 8.150 nan 0.000 0.444 314 L N -0.409 120.715 121.223 -0.165 0.000 2.046 314 L HA -0.096 4.244 4.340 0.000 0.000 0.208 314 L C 2.361 179.237 176.870 0.010 0.000 1.077 314 L CA 2.397 57.191 54.840 -0.077 0.000 0.747 314 L CB -0.765 41.244 42.059 -0.084 0.000 0.896 314 L HN 0.402 nan 8.230 nan 0.000 0.432 315 R N 0.070 120.546 120.500 -0.040 0.000 2.091 315 R HA -0.094 4.246 4.340 0.000 0.000 0.238 315 R C 2.150 178.502 176.300 0.087 0.000 1.136 315 R CA 1.754 57.898 56.100 0.073 0.000 0.959 315 R CB -0.863 29.417 30.300 -0.033 0.000 0.856 315 R HN 0.488 nan 8.270 nan 0.000 0.437 316 A N 0.567 123.367 122.820 -0.035 0.000 1.873 316 A HA -0.079 4.241 4.320 0.000 0.000 0.215 316 A C 2.093 179.675 177.584 -0.004 0.000 1.186 316 A CA 1.453 53.475 52.037 -0.026 0.000 0.616 316 A CB -0.479 18.469 19.000 -0.086 0.000 0.823 316 A HN 0.284 nan 8.150 nan 0.000 0.442 317 I N 0.074 120.636 120.570 -0.014 0.000 2.226 317 I HA -0.189 3.981 4.170 0.000 0.000 0.245 317 I C 2.665 178.758 176.117 -0.041 0.000 1.100 317 I CA 1.621 62.912 61.300 -0.016 0.000 1.374 317 I CB -1.911 36.096 38.000 0.012 0.000 1.057 317 I HN 0.369 nan 8.210 nan 0.000 0.413 318 G N 0.946 109.742 108.800 -0.006 0.000 2.432 318 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 318 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 318 G C 1.522 176.263 174.900 -0.265 0.000 1.135 318 G CA 0.442 45.400 45.100 -0.236 0.000 0.767 318 G HN 0.323 nan 8.290 nan 0.000 0.550 319 N N 0.715 119.451 118.700 0.061 0.000 2.135 319 N HA -0.009 4.731 4.740 0.000 0.000 0.186 319 N C 2.262 177.766 175.510 -0.009 0.000 1.027 319 N CA 0.653 53.768 53.050 0.107 0.000 0.849 319 N CB -0.308 38.267 38.487 0.147 0.000 1.002 319 N HN 0.314 nan 8.380 nan 0.000 0.425 320 I N 1.044 121.597 120.570 -0.028 0.000 2.264 320 I HA -0.205 3.966 4.170 0.000 0.000 0.248 320 I C 1.835 177.904 176.117 -0.081 0.000 1.111 320 I CA 0.961 62.235 61.300 -0.043 0.000 1.382 320 I CB -0.226 37.749 38.000 -0.042 0.000 1.060 320 I HN 0.018 nan 8.210 nan 0.000 0.418 321 V N -2.035 117.798 119.914 -0.136 0.000 3.573 321 V HA -0.006 4.114 4.120 0.000 0.000 0.270 321 V C 2.017 177.997 176.094 -0.190 0.000 1.221 321 V CA 1.199 63.397 62.300 -0.170 0.000 1.163 321 V CB -1.356 30.336 31.823 -0.219 0.000 0.847 321 V HN 0.526 nan 8.190 nan 0.000 0.468 322 T N -2.494 111.962 114.554 -0.163 0.000 3.067 322 T HA 0.271 4.621 4.350 0.000 0.000 0.261 322 T C 1.309 175.967 174.700 -0.070 0.000 1.110 322 T CA 0.689 62.718 62.100 -0.119 0.000 1.113 322 T CB -0.232 68.609 68.868 -0.046 0.000 0.917 322 T HN 0.690 nan 8.240 nan 0.000 0.499 323 G N 2.009 110.773 108.800 -0.061 0.000 2.514 323 G HA2 0.407 4.368 3.960 0.000 0.000 0.245 323 G HA3 0.407 4.368 3.960 0.000 0.000 0.245 323 G C 0.272 175.143 174.900 -0.049 0.000 1.488 323 G CA 0.045 45.119 45.100 -0.043 0.000 1.063 323 G HN 0.606 nan 8.290 nan 0.000 0.557 324 T N -1.913 112.617 114.554 -0.039 0.000 2.860 324 T HA 0.196 4.546 4.350 0.000 0.000 0.299 324 T C 0.630 175.301 174.700 -0.048 0.000 1.045 324 T CA 0.065 62.142 62.100 -0.038 0.000 1.071 324 T CB 1.183 70.034 68.868 -0.029 0.000 0.985 324 T HN 0.285 nan 8.240 nan 0.000 0.537 325 D N 0.954 121.326 120.400 -0.047 0.000 2.218 325 D HA -0.065 4.575 4.640 0.000 0.000 0.204 325 D C 1.870 178.140 176.300 -0.049 0.000 0.976 325 D CA 1.071 55.039 54.000 -0.054 0.000 0.853 325 D CB -0.084 40.687 40.800 -0.049 0.000 0.939 325 D HN 0.708 nan 8.370 nan 0.000 0.481 326 E N 0.817 120.993 120.200 -0.040 0.000 2.077 326 E HA -0.162 4.188 4.350 0.000 0.000 0.193 326 E C 2.163 178.740 176.600 -0.038 0.000 0.989 326 E CA 0.920 57.299 56.400 -0.035 0.000 0.800 326 E CB -0.162 29.522 29.700 -0.027 0.000 0.746 326 E HN 0.375 nan 8.360 nan 0.000 0.452 327 Q N -0.324 119.453 119.800 -0.040 0.000 2.046 327 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 327 Q C 2.208 178.174 176.000 -0.056 0.000 0.975 327 Q CA 1.749 57.527 55.803 -0.042 0.000 0.836 327 Q CB -0.149 28.566 28.738 -0.038 0.000 0.896 327 Q HN 0.241 nan 8.270 nan 0.000 0.428 328 T N 0.823 115.335 114.554 -0.069 0.000 2.699 328 T HA -0.250 4.100 4.350 0.000 0.000 0.268 328 T C 1.747 176.397 174.700 -0.083 0.000 1.036 328 T CA 1.645 63.691 62.100 -0.090 0.000 1.147 328 T CB -0.261 68.544 68.868 -0.105 0.000 0.862 328 T HN 0.188 nan 8.240 nan 0.000 0.446 329 Q N 1.097 120.857 119.800 -0.067 0.000 2.181 329 Q HA -0.108 4.232 4.340 0.000 0.000 0.205 329 Q C 2.132 178.101 176.000 -0.052 0.000 0.980 329 Q CA 1.435 57.202 55.803 -0.059 0.000 0.862 329 Q CB -0.151 28.560 28.738 -0.046 0.000 0.905 329 Q HN 0.282 nan 8.270 nan 0.000 0.429 330 K N -0.328 120.045 120.400 -0.046 0.000 2.097 330 K HA -0.112 4.209 4.320 0.000 0.000 0.206 330 K C 2.067 178.643 176.600 -0.041 0.000 1.049 330 K CA 1.480 57.745 56.287 -0.036 0.000 0.933 330 K CB -0.880 31.602 32.500 -0.030 0.000 0.717 330 K HN 0.405 nan 8.250 nan 0.000 0.442 331 V N -0.601 119.279 119.914 -0.057 0.000 2.379 331 V HA -0.133 3.987 4.120 0.000 0.000 0.245 331 V C 2.151 178.199 176.094 -0.078 0.000 1.044 331 V CA 1.061 63.324 62.300 -0.062 0.000 1.036 331 V CB -0.496 31.284 31.823 -0.071 0.000 0.664 331 V HN 0.123 nan 8.190 nan 0.000 0.453 332 I N 0.884 121.395 120.570 -0.098 0.000 2.163 332 I HA -0.202 3.968 4.170 0.000 0.000 0.243 332 I C 2.483 178.564 176.117 -0.059 0.000 1.085 332 I CA 2.215 63.449 61.300 -0.111 0.000 1.347 332 I CB -0.712 37.225 38.000 -0.105 0.000 1.044 332 I HN 0.313 nan 8.210 nan 0.000 0.408 333 D N 1.170 121.547 120.400 -0.039 0.000 2.178 333 D HA -0.135 4.506 4.640 0.000 0.000 0.201 333 D C 2.115 178.410 176.300 -0.009 0.000 0.980 333 D CA 1.461 55.451 54.000 -0.016 0.000 0.842 333 D CB -0.125 40.665 40.800 -0.016 0.000 0.948 333 D HN 0.359 nan 8.370 nan 0.000 0.472 334 A N -0.485 122.324 122.820 -0.018 0.000 2.206 334 A HA 0.352 4.672 4.320 0.000 0.000 0.211 334 A C 1.772 179.354 177.584 -0.004 0.000 1.158 334 A CA 1.346 53.377 52.037 -0.010 0.000 0.761 334 A CB -0.080 18.911 19.000 -0.014 0.000 0.801 334 A HN 0.292 nan 8.150 nan 0.000 0.473 335 G N -2.557 106.237 108.800 -0.010 0.000 2.168 335 G HA2 0.045 4.005 3.960 0.000 0.000 0.197 335 G HA3 0.045 4.005 3.960 0.000 0.000 0.197 335 G C 1.097 175.987 174.900 -0.017 0.000 0.997 335 G CA 0.818 45.922 45.100 0.006 0.000 0.658 335 G HN 1.233 nan 8.290 nan 0.000 0.513 336 A N 0.332 123.129 122.820 -0.039 0.000 1.883 336 A HA 0.139 4.460 4.320 0.000 0.000 0.217 336 A C 2.417 180.026 177.584 0.041 0.000 1.186 336 A CA 1.874 53.925 52.037 0.023 0.000 0.624 336 A CB -0.410 18.596 19.000 0.011 0.000 0.822 336 A HN 0.859 nan 8.150 nan 0.000 0.444 337 L N -0.884 120.194 121.223 -0.241 0.000 2.187 337 L HA -0.222 4.119 4.340 0.000 0.000 0.213 337 L C 2.947 179.734 176.870 -0.138 0.000 1.100 337 L CA 0.917 55.504 54.840 -0.422 0.000 0.765 337 L CB -0.524 40.975 42.059 -0.934 0.000 0.904 337 L HN 0.483 nan 8.230 nan 0.000 0.437 338 A N -0.548 122.249 122.820 -0.038 0.000 2.121 338 A HA -0.071 4.249 4.320 0.000 0.000 0.218 338 A C 2.082 179.712 177.584 0.075 0.000 1.154 338 A CA 1.154 53.264 52.037 0.122 0.000 0.679 338 A CB -0.392 18.694 19.000 0.144 0.000 0.795 338 A HN 0.276 nan 8.150 nan 0.000 0.458 339 V N -1.868 118.101 119.914 0.092 0.000 3.406 339 V HA -0.039 4.082 4.120 0.000 0.000 0.263 339 V C 1.873 177.904 176.094 -0.105 0.000 1.172 339 V CA 0.729 63.022 62.300 -0.012 0.000 1.140 339 V CB -1.025 30.759 31.823 -0.065 0.000 0.784 339 V HN 0.494 nan 8.190 nan 0.000 0.467 340 F N 0.660 120.502 119.950 -0.180 0.000 2.234 340 F HA 0.038 4.565 4.527 0.000 0.000 0.299 340 F C 0.035 175.588 175.800 -0.411 0.000 1.087 340 F CA 0.765 58.630 58.000 -0.226 0.000 1.340 340 F CB -1.939 36.952 39.000 -0.183 0.000 1.031 340 F HN 0.290 nan 8.300 nan 0.000 0.500 341 P HA -0.192 nan 4.420 nan 0.000 0.216 341 P C 1.981 178.937 177.300 -0.574 0.000 1.153 341 P CA 1.914 64.349 63.100 -1.107 0.000 0.858 341 P CB -0.035 31.275 31.700 -0.651 0.000 0.789 342 S N -1.354 114.172 115.700 -0.290 0.000 2.345 342 S HA -0.056 4.414 4.470 0.000 0.000 0.220 342 S C 1.767 176.262 174.600 -0.175 0.000 1.031 342 S CA 0.938 59.037 58.200 -0.168 0.000 0.996 342 S CB -0.978 62.142 63.200 -0.133 0.000 0.882 342 S HN -0.006 nan 8.310 nan 0.000 0.445 343 L N 1.045 122.109 121.223 -0.266 0.000 2.056 343 L HA -0.029 4.312 4.340 0.000 0.000 0.207 343 L C 2.065 178.834 176.870 -0.168 0.000 1.078 343 L CA 0.963 55.634 54.840 -0.282 0.000 0.749 343 L CB -0.471 41.249 42.059 -0.566 0.000 0.901 343 L HN 0.297 nan 8.230 nan 0.000 0.433 344 L N -0.477 120.662 121.223 -0.140 0.000 2.551 344 L HA -0.075 4.265 4.340 0.000 0.000 0.228 344 L C 1.960 178.870 176.870 0.067 0.000 1.153 344 L CA 1.085 55.928 54.840 0.004 0.000 0.851 344 L CB -0.618 41.484 42.059 0.071 0.000 0.959 344 L HN 0.435 nan 8.230 nan 0.000 0.451 345 T N -5.848 108.725 114.554 0.032 0.000 3.044 345 T HA 0.067 4.417 4.350 0.000 0.000 0.260 345 T C 0.657 175.376 174.700 0.032 0.000 1.019 345 T CA -0.459 61.690 62.100 0.081 0.000 0.921 345 T CB -0.347 68.604 68.868 0.139 0.000 1.053 345 T HN 0.100 nan 8.240 nan 0.000 0.533 346 N N 3.121 121.815 118.700 -0.009 0.000 2.356 346 N HA 0.089 4.829 4.740 0.000 0.000 0.252 346 N C -1.734 173.776 175.510 -0.000 0.000 1.241 346 N CA -1.064 51.973 53.050 -0.021 0.000 0.861 346 N CB 0.937 39.393 38.487 -0.052 0.000 1.075 346 N HN -0.019 nan 8.380 nan 0.000 0.461 347 P HA -0.020 nan 4.420 nan 0.000 0.229 347 P C -0.719 176.587 177.300 0.011 0.000 1.160 347 P CA 0.994 64.101 63.100 0.011 0.000 0.777 347 P CB 0.315 32.021 31.700 0.009 0.000 0.814 348 K N 0.037 120.439 120.400 0.004 0.000 2.310 348 K HA 0.123 4.443 4.320 0.000 0.000 0.290 348 K C 1.520 178.128 176.600 0.012 0.000 1.077 348 K CA 0.117 56.408 56.287 0.008 0.000 0.922 348 K CB -0.033 32.469 32.500 0.003 0.000 1.057 348 K HN -0.042 nan 8.250 nan 0.000 0.479 349 T N 1.549 116.115 114.554 0.021 0.000 2.699 349 T HA -0.260 4.090 4.350 0.000 0.000 0.268 349 T C 1.435 176.151 174.700 0.026 0.000 1.036 349 T CA 2.153 64.270 62.100 0.028 0.000 1.147 349 T CB -0.309 68.580 68.868 0.035 0.000 0.862 349 T HN 0.752 nan 8.240 nan 0.000 0.446 350 N N 0.993 119.707 118.700 0.024 0.000 2.166 350 N HA -0.072 4.668 4.740 0.000 0.000 0.186 350 N C 1.985 177.505 175.510 0.017 0.000 1.019 350 N CA 1.364 54.427 53.050 0.021 0.000 0.856 350 N CB -0.465 38.038 38.487 0.025 0.000 0.993 350 N HN 0.334 nan 8.380 nan 0.000 0.426 351 I N 0.938 121.511 120.570 0.005 0.000 2.179 351 I HA -0.228 3.943 4.170 0.000 0.000 0.242 351 I C 2.603 178.715 176.117 -0.008 0.000 1.088 351 I CA 1.336 62.626 61.300 -0.017 0.000 1.357 351 I CB -1.417 36.555 38.000 -0.046 0.000 1.051 351 I HN 0.448 nan 8.210 nan 0.000 0.409 352 Q N 0.686 120.488 119.800 0.004 0.000 2.096 352 Q HA -0.253 4.088 4.340 0.000 0.000 0.204 352 Q C 2.361 178.397 176.000 0.060 0.000 0.982 352 Q CA 1.813 57.631 55.803 0.024 0.000 0.850 352 Q CB 0.022 28.779 28.738 0.033 0.000 0.901 352 Q HN 0.310 nan 8.270 nan 0.000 0.422 353 K N 0.222 120.657 120.400 0.059 0.000 2.025 353 K HA -0.171 4.149 4.320 0.000 0.000 0.207 353 K C 1.744 178.431 176.600 0.144 0.000 1.049 353 K CA 1.500 57.834 56.287 0.078 0.000 0.933 353 K CB 0.047 32.569 32.500 0.037 0.000 0.714 353 K HN 0.297 nan 8.250 nan 0.000 0.438 354 E N -0.084 120.196 120.200 0.133 0.000 2.208 354 E HA -0.125 4.225 4.350 0.000 0.000 0.193 354 E C 1.906 178.707 176.600 0.335 0.000 0.988 354 E CA 0.722 57.286 56.400 0.273 0.000 0.828 354 E CB 0.028 29.832 29.700 0.174 0.000 0.763 354 E HN 0.340 nan 8.360 nan 0.000 0.478 355 A N 1.225 124.145 122.820 0.167 0.000 1.873 355 A HA -0.149 4.171 4.320 0.000 0.000 0.215 355 A C 2.409 180.162 177.584 0.282 0.000 1.186 355 A CA 1.818 53.948 52.037 0.154 0.000 0.616 355 A CB -0.791 18.171 19.000 -0.064 0.000 0.823 355 A HN 0.155 nan 8.150 nan 0.000 0.442 356 T N -1.581 113.107 114.554 0.223 0.000 2.777 356 T HA -0.178 4.172 4.350 0.000 0.000 0.266 356 T C 1.480 176.319 174.700 0.231 0.000 1.040 356 T CA 1.372 63.597 62.100 0.208 0.000 1.141 356 T CB -0.381 68.585 68.868 0.163 0.000 0.868 356 T HN 0.738 nan 8.240 nan 0.000 0.444 357 W N 2.339 123.680 121.300 0.068 0.000 2.318 357 W HA -0.238 4.422 4.660 0.000 0.000 0.313 357 W C 2.153 178.697 176.519 0.040 0.000 1.221 357 W CA 1.838 59.206 57.345 0.039 0.000 1.266 357 W CB -1.055 28.414 29.460 0.016 0.000 1.150 357 W HN 0.110 nan 8.180 nan 0.000 0.496 358 T N 1.385 115.878 114.554 -0.102 0.000 2.759 358 T HA -0.242 4.108 4.350 0.000 0.000 0.269 358 T C 1.865 176.432 174.700 -0.221 0.000 1.042 358 T CA 1.991 63.900 62.100 -0.319 0.000 1.140 358 T CB -0.394 68.488 68.868 0.024 0.000 0.864 358 T HN 0.068 nan 8.240 nan 0.000 0.455 359 M N 1.775 121.341 119.600 -0.056 0.000 2.159 359 M HA -0.058 4.422 4.480 0.000 0.000 0.263 359 M C 2.768 179.023 176.300 -0.075 0.000 1.063 359 M CA 1.520 56.766 55.300 -0.091 0.000 1.110 359 M CB -1.519 31.096 32.600 0.025 0.000 1.374 359 M HN 0.430 nan 8.290 nan 0.000 0.411 360 S N 0.474 116.146 115.700 -0.046 0.000 2.399 360 S HA -0.100 4.370 4.470 0.000 0.000 0.231 360 S C 1.522 176.065 174.600 -0.095 0.000 1.022 360 S CA 1.154 59.350 58.200 -0.006 0.000 0.983 360 S CB -0.501 62.739 63.200 0.067 0.000 0.803 360 S HN 0.458 nan 8.310 nan 0.000 0.480 361 N N 1.070 119.626 118.700 -0.239 0.000 2.467 361 N HA 0.264 5.004 4.740 0.000 0.000 0.184 361 N C 1.410 176.803 175.510 -0.196 0.000 1.106 361 N CA 0.587 53.485 53.050 -0.253 0.000 0.892 361 N CB -0.101 38.142 38.487 -0.406 0.000 0.969 361 N HN 0.543 nan 8.380 nan 0.000 0.454 362 I N 0.435 120.896 120.570 -0.182 0.000 2.556 362 I HA -0.126 4.044 4.170 0.000 0.000 0.251 362 I C 2.188 178.245 176.117 -0.100 0.000 1.105 362 I CA 0.985 62.190 61.300 -0.159 0.000 1.436 362 I CB -0.548 37.327 38.000 -0.210 0.000 1.139 362 I HN 0.087 nan 8.210 nan 0.000 0.438 363 T N -0.238 114.286 114.554 -0.049 0.000 2.977 363 T HA -0.053 4.297 4.350 0.000 0.000 0.271 363 T C 1.781 176.472 174.700 -0.014 0.000 1.105 363 T CA 0.939 63.042 62.100 0.004 0.000 1.116 363 T CB -0.351 68.606 68.868 0.150 0.000 0.878 363 T HN 0.315 nan 8.240 nan 0.000 0.509 364 A N 1.263 124.068 122.820 -0.025 0.000 2.209 364 A HA 0.490 4.810 4.320 0.000 0.000 0.212 364 A C 1.640 179.196 177.584 -0.047 0.000 1.158 364 A CA 0.588 52.612 52.037 -0.022 0.000 0.742 364 A CB -1.040 17.937 19.000 -0.039 0.000 0.790 364 A HN 0.665 nan 8.150 nan 0.000 0.472 365 G N -0.531 108.227 108.800 -0.070 0.000 2.504 365 G HA2 0.410 4.370 3.960 0.000 0.000 0.257 365 G HA3 0.410 4.370 3.960 0.000 0.000 0.257 365 G C 0.208 175.063 174.900 -0.075 0.000 1.451 365 G CA -0.877 44.178 45.100 -0.074 0.000 1.059 365 G HN 0.488 nan 8.290 nan 0.000 0.550 366 R N -0.606 119.850 120.500 -0.073 0.000 2.801 366 R HA 0.122 4.462 4.340 0.000 0.000 0.273 366 R C 1.757 178.002 176.300 -0.092 0.000 1.080 366 R CA -0.110 55.947 56.100 -0.070 0.000 1.197 366 R CB 0.471 30.735 30.300 -0.059 0.000 1.109 366 R HN 0.585 nan 8.270 nan 0.000 0.535 367 Q N 1.024 120.771 119.800 -0.088 0.000 2.084 367 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 367 Q C 1.538 177.482 176.000 -0.094 0.000 0.978 367 Q CA 1.814 57.553 55.803 -0.106 0.000 0.844 367 Q CB -0.074 28.613 28.738 -0.085 0.000 0.898 367 Q HN 0.699 nan 8.270 nan 0.000 0.426 368 D N 0.322 120.680 120.400 -0.069 0.000 2.263 368 D HA -0.216 4.424 4.640 0.000 0.000 0.208 368 D C 1.470 177.736 176.300 -0.056 0.000 0.971 368 D CA 1.043 55.010 54.000 -0.056 0.000 0.867 368 D CB -0.048 40.726 40.800 -0.043 0.000 0.929 368 D HN 0.375 nan 8.370 nan 0.000 0.492 369 Q N 0.078 119.836 119.800 -0.070 0.000 2.123 369 Q HA 0.078 4.418 4.340 0.000 0.000 0.196 369 Q C 2.695 178.645 176.000 -0.083 0.000 0.958 369 Q CA 0.481 56.239 55.803 -0.075 0.000 0.841 369 Q CB 0.178 28.865 28.738 -0.085 0.000 0.915 369 Q HN 0.340 nan 8.270 nan 0.000 0.455 370 I N 0.940 121.439 120.570 -0.118 0.000 2.264 370 I HA -0.297 3.873 4.170 0.000 0.000 0.248 370 I C 2.442 178.513 176.117 -0.076 0.000 1.111 370 I CA 0.904 62.111 61.300 -0.155 0.000 1.382 370 I CB -0.252 37.538 38.000 -0.350 0.000 1.060 370 I HN 0.256 nan 8.210 nan 0.000 0.418 371 Q N 0.576 120.334 119.800 -0.070 0.000 2.084 371 Q HA -0.210 4.131 4.340 0.000 0.000 0.202 371 Q C 2.219 178.224 176.000 0.008 0.000 0.978 371 Q CA 1.521 57.301 55.803 -0.038 0.000 0.844 371 Q CB -0.272 28.438 28.738 -0.047 0.000 0.898 371 Q HN 0.566 nan 8.270 nan 0.000 0.426 372 Q N -0.452 119.361 119.800 0.021 0.000 2.170 372 Q HA -0.085 4.256 4.340 0.000 0.000 0.203 372 Q C 2.196 178.301 176.000 0.175 0.000 0.976 372 Q CA 1.096 56.962 55.803 0.105 0.000 0.858 372 Q CB -0.130 28.644 28.738 0.059 0.000 0.907 372 Q HN 0.235 nan 8.270 nan 0.000 0.433 373 V N 0.445 120.401 119.914 0.070 0.000 2.358 373 V HA -0.203 3.917 4.120 0.000 0.000 0.246 373 V C 2.451 178.652 176.094 0.178 0.000 1.047 373 V CA 1.273 63.627 62.300 0.089 0.000 1.035 373 V CB -0.536 31.334 31.823 0.078 0.000 0.658 373 V HN 0.103 nan 8.190 nan 0.000 0.452 374 V N 0.872 120.885 119.914 0.165 0.000 2.295 374 V HA -0.302 3.818 4.120 0.000 0.000 0.246 374 V C 2.052 178.194 176.094 0.080 0.000 1.049 374 V CA 2.612 65.002 62.300 0.151 0.000 1.024 374 V CB -1.029 30.806 31.823 0.022 0.000 0.648 374 V HN 0.667 nan 8.190 nan 0.000 0.447 375 N N -0.770 117.953 118.700 0.039 0.000 2.289 375 N HA -0.167 4.573 4.740 0.000 0.000 0.184 375 N C 1.491 176.969 175.510 -0.053 0.000 1.016 375 N CA 0.993 54.023 53.050 -0.034 0.000 0.872 375 N CB -0.173 38.264 38.487 -0.083 0.000 0.973 375 N HN 0.599 nan 8.380 nan 0.000 0.433 376 H N -0.636 118.458 119.070 0.040 0.000 2.539 376 H HA 0.199 4.755 4.556 0.000 0.000 0.267 376 H C 1.118 176.519 175.328 0.121 0.000 0.982 376 H CA 0.489 56.572 56.048 0.057 0.000 1.146 376 H CB 0.206 29.983 29.762 0.026 0.000 1.382 376 H HN 0.259 nan 8.280 nan 0.000 0.577 377 G N 0.601 109.546 108.800 0.241 0.000 2.160 377 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 377 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 377 G C 0.803 175.945 174.900 0.404 0.000 1.022 377 G CA 0.488 45.757 45.100 0.282 0.000 0.741 377 G HN 0.441 nan 8.290 nan 0.000 0.508 378 L N -0.589 120.847 121.223 0.355 0.000 2.477 378 L HA 0.085 4.426 4.340 0.000 0.000 0.220 378 L C 2.756 179.819 176.870 0.322 0.000 1.106 378 L CA 0.458 55.529 54.840 0.384 0.000 0.851 378 L CB -0.217 41.962 42.059 0.200 0.000 0.994 378 L HN 0.222 nan 8.230 nan 0.000 0.462 379 V N 0.989 121.054 119.914 0.252 0.000 2.332 379 V HA -0.168 3.952 4.120 0.000 0.000 0.248 379 V C -0.199 175.905 176.094 0.017 0.000 1.055 379 V CA 2.034 64.400 62.300 0.109 0.000 1.038 379 V CB -1.441 30.432 31.823 0.083 0.000 0.651 379 V HN 0.343 nan 8.190 nan 0.000 0.450 380 P HA -0.117 nan 4.420 nan 0.000 0.219 380 P C 1.483 178.678 177.300 -0.174 0.000 1.146 380 P CA 1.401 64.418 63.100 -0.138 0.000 0.808 380 P CB -0.116 31.460 31.700 -0.207 0.000 0.779 381 F N -1.193 118.775 119.950 0.029 0.000 2.259 381 F HA -0.058 4.469 4.527 0.000 0.000 0.298 381 F C 2.200 178.017 175.800 0.028 0.000 1.088 381 F CA 1.054 59.077 58.000 0.039 0.000 1.358 381 F CB -1.045 37.999 39.000 0.073 0.000 1.040 381 F HN -0.192 nan 8.300 nan 0.000 0.505 382 L N -0.974 120.356 121.223 0.178 0.000 2.056 382 L HA -0.176 4.164 4.340 0.000 0.000 0.207 382 L C 2.368 179.247 176.870 0.015 0.000 1.078 382 L CA 0.613 55.506 54.840 0.088 0.000 0.749 382 L CB -0.808 41.279 42.059 0.047 0.000 0.901 382 L HN -0.070 nan 8.230 nan 0.000 0.433 383 V N 0.416 120.308 119.914 -0.037 0.000 2.324 383 V HA -0.268 3.852 4.120 0.000 0.000 0.250 383 V C 2.621 178.688 176.094 -0.044 0.000 1.060 383 V CA 2.087 64.345 62.300 -0.070 0.000 1.042 383 V CB -1.393 30.363 31.823 -0.112 0.000 0.650 383 V HN 0.594 nan 8.190 nan 0.000 0.450 384 G N -0.350 108.427 108.800 -0.037 0.000 2.459 384 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 384 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 384 G C 1.689 176.603 174.900 0.023 0.000 1.183 384 G CA 1.226 46.315 45.100 -0.019 0.000 0.776 384 G HN 0.374 nan 8.290 nan 0.000 0.552 385 V N 0.467 120.416 119.914 0.059 0.000 2.407 385 V HA -0.112 4.009 4.120 0.000 0.000 0.248 385 V C 2.761 178.875 176.094 0.033 0.000 1.055 385 V CA 1.509 63.846 62.300 0.062 0.000 1.049 385 V CB -0.347 31.527 31.823 0.086 0.000 0.662 385 V HN 0.296 nan 8.190 nan 0.000 0.455 386 L N -0.124 121.109 121.223 0.016 0.000 2.083 386 L HA -0.129 4.211 4.340 0.000 0.000 0.209 386 L C 2.509 179.381 176.870 0.003 0.000 1.083 386 L CA 2.029 56.868 54.840 -0.002 0.000 0.752 386 L CB -0.529 41.516 42.059 -0.024 0.000 0.899 386 L HN 0.292 nan 8.230 nan 0.000 0.433 387 S N -1.293 114.407 115.700 -0.000 0.000 2.371 387 S HA -0.068 4.403 4.470 0.000 0.000 0.224 387 S C 0.858 175.469 174.600 0.018 0.000 1.029 387 S CA 0.844 59.044 58.200 0.001 0.000 0.978 387 S CB -0.028 63.164 63.200 -0.013 0.000 0.833 387 S HN 0.356 nan 8.310 nan 0.000 0.466 388 K N 0.087 120.502 120.400 0.026 0.000 2.651 388 K HA 0.579 4.899 4.320 0.000 0.000 0.259 388 K C -1.610 175.017 176.600 0.046 0.000 1.017 388 K CA -0.254 56.055 56.287 0.037 0.000 0.897 388 K CB 1.201 33.718 32.500 0.028 0.000 1.262 388 K HN 0.185 nan 8.250 nan 0.000 0.460 389 A N 2.932 125.786 122.820 0.057 0.000 2.586 389 A HA 0.354 4.675 4.320 0.000 0.000 0.290 389 A C -1.659 175.972 177.584 0.078 0.000 1.086 389 A CA -0.819 51.254 52.037 0.059 0.000 0.665 389 A CB 1.042 20.073 19.000 0.052 0.000 1.279 389 A HN 0.850 nan 8.150 nan 0.000 0.423 390 D N -0.335 120.111 120.400 0.077 0.000 2.571 390 D HA 0.062 4.702 4.640 0.000 0.000 0.231 390 D C 0.823 177.199 176.300 0.128 0.000 1.133 390 D CA 0.440 54.502 54.000 0.103 0.000 0.862 390 D CB 0.114 40.963 40.800 0.081 0.000 1.179 390 D HN 0.477 nan 8.370 nan 0.000 0.474 391 F N 3.527 123.498 119.950 0.035 0.000 2.120 391 F HA -0.172 4.355 4.527 0.000 0.000 0.300 391 F C 1.849 177.680 175.800 0.051 0.000 1.095 391 F CA 1.595 59.618 58.000 0.038 0.000 1.249 391 F CB -0.009 39.010 39.000 0.031 0.000 0.995 391 F HN 0.438 nan 8.300 nan 0.000 0.480 392 K N -0.787 119.607 120.400 -0.010 0.000 2.147 392 K HA -0.123 4.198 4.320 0.000 0.000 0.205 392 K C 1.914 178.448 176.600 -0.109 0.000 1.049 392 K CA 1.786 58.016 56.287 -0.094 0.000 0.936 392 K CB -0.488 32.034 32.500 0.037 0.000 0.722 392 K HN 0.275 nan 8.250 nan 0.000 0.446 393 T N 1.469 115.994 114.554 -0.048 0.000 2.857 393 T HA -0.120 4.230 4.350 0.000 0.000 0.266 393 T C 1.798 176.474 174.700 -0.041 0.000 1.048 393 T CA 0.994 63.091 62.100 -0.006 0.000 1.139 393 T CB -0.078 68.809 68.868 0.032 0.000 0.874 393 T HN 0.272 nan 8.240 nan 0.000 0.455 394 Q N 0.795 120.528 119.800 -0.112 0.000 2.096 394 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 394 Q C 2.379 178.264 176.000 -0.190 0.000 0.982 394 Q CA 1.287 57.011 55.803 -0.132 0.000 0.850 394 Q CB -0.177 28.485 28.738 -0.127 0.000 0.901 394 Q HN 0.431 nan 8.270 nan 0.000 0.422 395 K N 0.537 120.724 120.400 -0.356 0.000 2.032 395 K HA -0.186 4.134 4.320 0.000 0.000 0.209 395 K C 1.899 178.529 176.600 0.050 0.000 1.048 395 K CA 1.244 57.379 56.287 -0.254 0.000 0.927 395 K CB 0.181 32.484 32.500 -0.328 0.000 0.712 395 K HN 0.129 nan 8.250 nan 0.000 0.441 396 E N 0.045 120.311 120.200 0.111 0.000 2.150 396 E HA -0.154 4.196 4.350 0.000 0.000 0.193 396 E C 1.913 178.635 176.600 0.204 0.000 0.985 396 E CA 0.961 57.511 56.400 0.250 0.000 0.814 396 E CB -0.132 29.703 29.700 0.226 0.000 0.752 396 E HN 0.385 nan 8.360 nan 0.000 0.466 397 A N 1.837 124.716 122.820 0.100 0.000 1.877 397 A HA -0.121 4.200 4.320 0.000 0.000 0.216 397 A C 2.475 180.091 177.584 0.053 0.000 1.186 397 A CA 2.089 54.169 52.037 0.071 0.000 0.620 397 A CB -0.639 18.379 19.000 0.030 0.000 0.822 397 A HN 0.276 nan 8.150 nan 0.000 0.443 398 A N -1.317 121.504 122.820 0.002 0.000 1.865 398 A HA -0.208 4.112 4.320 0.000 0.000 0.217 398 A C 2.014 179.579 177.584 -0.033 0.000 1.191 398 A CA 1.501 53.496 52.037 -0.069 0.000 0.623 398 A CB -1.101 17.798 19.000 -0.169 0.000 0.826 398 A HN 0.749 nan 8.150 nan 0.000 0.444 399 W N -0.410 120.895 121.300 0.009 0.000 2.318 399 W HA -0.189 4.472 4.660 0.000 0.000 0.313 399 W C 2.807 179.348 176.519 0.036 0.000 1.221 399 W CA 1.743 59.106 57.345 0.030 0.000 1.266 399 W CB -0.182 29.308 29.460 0.050 0.000 1.150 399 W HN 0.420 nan 8.180 nan 0.000 0.496 400 A N -0.297 122.693 122.820 0.283 0.000 1.972 400 A HA -0.178 4.142 4.320 0.000 0.000 0.219 400 A C 1.826 179.509 177.584 0.165 0.000 1.169 400 A CA 1.563 53.715 52.037 0.192 0.000 0.635 400 A CB -0.679 18.405 19.000 0.140 0.000 0.810 400 A HN 0.191 nan 8.150 nan 0.000 0.446 401 I N -0.219 120.408 120.570 0.095 0.000 2.233 401 I HA -0.134 4.036 4.170 0.000 0.000 0.243 401 I C 2.485 178.657 176.117 0.090 0.000 1.093 401 I CA 1.848 63.168 61.300 0.034 0.000 1.380 401 I CB -1.946 36.020 38.000 -0.058 0.000 1.067 401 I HN 0.224 nan 8.210 nan 0.000 0.413 402 T N 1.694 116.286 114.554 0.063 0.000 2.759 402 T HA -0.159 4.191 4.350 0.000 0.000 0.269 402 T C 1.727 176.514 174.700 0.146 0.000 1.042 402 T CA 1.540 63.677 62.100 0.061 0.000 1.140 402 T CB -0.245 68.601 68.868 -0.038 0.000 0.864 402 T HN 0.253 nan 8.240 nan 0.000 0.455 403 N N 0.394 119.219 118.700 0.209 0.000 2.080 403 N HA -0.060 4.680 4.740 0.000 0.000 0.189 403 N C 1.488 177.091 175.510 0.155 0.000 1.036 403 N CA 0.949 54.111 53.050 0.186 0.000 0.846 403 N CB -0.784 37.810 38.487 0.177 0.000 1.015 403 N HN 0.407 nan 8.380 nan 0.000 0.423 404 Y N 1.807 122.134 120.300 0.045 0.000 2.096 404 Y HA -0.310 4.240 4.550 0.000 0.000 0.278 404 Y C 2.566 178.478 175.900 0.020 0.000 1.192 404 Y CA 2.502 60.618 58.100 0.027 0.000 1.143 404 Y CB -0.893 37.583 38.460 0.026 0.000 0.963 404 Y HN 0.276 nan 8.280 nan 0.000 0.505 405 T N -3.103 111.635 114.554 0.306 0.000 2.985 405 T HA -0.108 4.242 4.350 0.000 0.000 0.266 405 T C 2.067 176.828 174.700 0.101 0.000 1.076 405 T CA 1.128 63.352 62.100 0.206 0.000 1.135 405 T CB -0.895 68.044 68.868 0.119 0.000 0.890 405 T HN 0.456 nan 8.240 nan 0.000 0.480 406 S N 1.064 116.814 115.700 0.085 0.000 2.414 406 S HA 0.221 4.692 4.470 0.000 0.000 0.227 406 S C 2.213 176.829 174.600 0.027 0.000 1.022 406 S CA 0.625 58.859 58.200 0.057 0.000 0.958 406 S CB -0.788 62.453 63.200 0.068 0.000 0.797 406 S HN 0.634 nan 8.310 nan 0.000 0.493 407 G N 0.579 109.380 108.800 0.002 0.000 2.939 407 G HA2 0.504 4.464 3.960 0.000 0.000 0.216 407 G HA3 0.504 4.464 3.960 0.000 0.000 0.216 407 G C 0.594 175.444 174.900 -0.084 0.000 1.125 407 G CA 0.079 45.156 45.100 -0.038 0.000 0.766 407 G HN 0.705 nan 8.290 nan 0.000 0.541 408 G N 0.417 109.149 108.800 -0.112 0.000 2.634 408 G HA2 0.412 4.372 3.960 0.000 0.000 0.255 408 G HA3 0.412 4.372 3.960 0.000 0.000 0.255 408 G C 0.468 175.325 174.900 -0.072 0.000 1.205 408 G CA 0.498 45.496 45.100 -0.170 0.000 0.884 408 G HN 0.398 nan 8.290 nan 0.000 0.549 409 T N -2.319 112.195 114.554 -0.067 0.000 2.899 409 T HA 0.252 4.602 4.350 0.000 0.000 0.284 409 T C 1.532 176.236 174.700 0.008 0.000 1.004 409 T CA -0.348 61.737 62.100 -0.024 0.000 1.043 409 T CB 1.493 70.346 68.868 -0.026 0.000 1.013 409 T HN 0.199 nan 8.240 nan 0.000 0.518 410 V N 1.299 121.220 119.914 0.012 0.000 2.317 410 V HA -0.190 3.930 4.120 0.000 0.000 0.251 410 V C 2.842 178.954 176.094 0.030 0.000 1.065 410 V CA 2.424 64.736 62.300 0.020 0.000 1.049 410 V CB -0.960 30.872 31.823 0.014 0.000 0.651 410 V HN 1.069 nan 8.190 nan 0.000 0.450 411 E N -0.550 119.669 120.200 0.032 0.000 2.110 411 E HA -0.269 4.081 4.350 0.000 0.000 0.193 411 E C 2.309 178.967 176.600 0.097 0.000 0.988 411 E CA 1.430 57.859 56.400 0.049 0.000 0.804 411 E CB -0.022 29.696 29.700 0.029 0.000 0.745 411 E HN 0.699 nan 8.360 nan 0.000 0.458 412 Q N -0.155 119.705 119.800 0.100 0.000 2.123 412 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 412 Q C 2.196 178.418 176.000 0.370 0.000 0.966 412 Q CA 1.005 56.934 55.803 0.210 0.000 0.845 412 Q CB 0.103 28.868 28.738 0.046 0.000 0.907 412 Q HN 0.371 nan 8.270 nan 0.000 0.439 413 I N -0.459 120.250 120.570 0.232 0.000 2.617 413 I HA -0.180 3.990 4.170 0.000 0.000 0.256 413 I C 2.079 178.203 176.117 0.013 0.000 1.167 413 I CA 0.359 61.766 61.300 0.178 0.000 1.469 413 I CB 0.001 38.058 38.000 0.095 0.000 1.098 413 I HN 0.029 nan 8.210 nan 0.000 0.436 414 V N 0.467 120.374 119.914 -0.011 0.000 2.270 414 V HA -0.324 3.796 4.120 0.000 0.000 0.245 414 V C 2.343 178.293 176.094 -0.240 0.000 1.043 414 V CA 1.981 64.176 62.300 -0.174 0.000 1.014 414 V CB -0.566 31.188 31.823 -0.116 0.000 0.645 414 V HN 0.429 nan 8.190 nan 0.000 0.447 415 Y N 0.364 120.600 120.300 -0.106 0.000 2.102 415 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 415 Y C 2.199 178.061 175.900 -0.064 0.000 1.178 415 Y CA 2.133 60.224 58.100 -0.014 0.000 1.146 415 Y CB -0.583 37.920 38.460 0.071 0.000 0.968 415 Y HN 0.224 nan 8.280 nan 0.000 0.504 416 L N -0.552 120.557 121.223 -0.191 0.000 2.043 416 L HA -0.231 4.109 4.340 0.000 0.000 0.212 416 L C 2.290 178.955 176.870 -0.341 0.000 1.075 416 L CA 1.935 56.552 54.840 -0.372 0.000 0.752 416 L CB -0.804 41.037 42.059 -0.364 0.000 0.891 416 L HN 0.207 nan 8.230 nan 0.000 0.432 417 V N -1.414 118.322 119.914 -0.297 0.000 2.488 417 V HA -0.266 3.854 4.120 0.000 0.000 0.246 417 V C 2.200 178.179 176.094 -0.193 0.000 1.046 417 V CA 1.853 63.995 62.300 -0.262 0.000 1.053 417 V CB -0.909 30.742 31.823 -0.287 0.000 0.679 417 V HN 0.583 nan 8.190 nan 0.000 0.458 418 H N -1.516 117.456 119.070 -0.164 0.000 2.491 418 H HA -0.128 4.428 4.556 0.000 0.000 0.290 418 H C 2.182 177.387 175.328 -0.206 0.000 1.050 418 H CA 1.288 57.251 56.048 -0.142 0.000 1.309 418 H CB -0.085 29.635 29.762 -0.069 0.000 1.392 418 H HN 0.390 nan 8.280 nan 0.000 0.554 419 C N 0.128 119.281 119.300 -0.244 0.000 2.491 419 C HA 0.158 4.618 4.460 0.000 0.000 0.277 419 C C 1.752 176.634 174.990 -0.181 0.000 1.455 419 C CA 0.874 59.728 59.018 -0.274 0.000 1.758 419 C CB -0.880 26.592 27.740 -0.446 0.000 1.745 419 C HN 0.874 nan 8.230 nan 0.000 0.558 420 G N 0.434 109.145 108.800 -0.149 0.000 2.215 420 G HA2 -0.213 3.747 3.960 0.000 0.000 0.198 420 G HA3 -0.213 3.747 3.960 0.000 0.000 0.198 420 G C 0.376 175.204 174.900 -0.119 0.000 1.047 420 G CA 0.209 45.243 45.100 -0.109 0.000 0.747 420 G HN 0.383 nan 8.290 nan 0.000 0.495 421 I N 0.148 120.628 120.570 -0.149 0.000 2.500 421 I HA 0.071 4.242 4.170 0.000 0.000 0.252 421 I C 2.403 178.450 176.117 -0.116 0.000 1.142 421 I CA 0.770 61.984 61.300 -0.145 0.000 1.451 421 I CB -0.087 37.799 38.000 -0.189 0.000 1.093 421 I HN 0.322 nan 8.210 nan 0.000 0.430 422 I N 0.741 121.242 120.570 -0.116 0.000 2.099 422 I HA -0.327 3.844 4.170 0.000 0.000 0.239 422 I C 2.463 178.540 176.117 -0.067 0.000 1.066 422 I CA 1.709 62.950 61.300 -0.098 0.000 1.324 422 I CB -1.589 36.351 38.000 -0.100 0.000 1.037 422 I HN 0.420 nan 8.210 nan 0.000 0.401 423 E N 1.372 121.539 120.200 -0.056 0.000 2.033 423 E HA -0.209 4.141 4.350 0.000 0.000 0.199 423 E C -0.630 175.949 176.600 -0.035 0.000 1.011 423 E CA 2.067 58.444 56.400 -0.038 0.000 0.815 423 E CB -0.799 28.881 29.700 -0.032 0.000 0.755 423 E HN 0.273 nan 8.360 nan 0.000 0.451 424 P HA -0.136 nan 4.420 nan 0.000 0.221 424 P C 1.681 178.964 177.300 -0.029 0.000 1.150 424 P CA 0.770 63.852 63.100 -0.029 0.000 0.800 424 P CB -0.036 31.644 31.700 -0.034 0.000 0.787 425 L N -0.818 120.378 121.223 -0.045 0.000 2.027 425 L HA -0.084 4.256 4.340 0.000 0.000 0.206 425 L C 2.421 179.270 176.870 -0.034 0.000 1.074 425 L CA 1.937 56.748 54.840 -0.048 0.000 0.745 425 L CB -1.210 40.808 42.059 -0.069 0.000 0.898 425 L HN -0.168 nan 8.230 nan 0.000 0.433 426 M N -0.598 118.984 119.600 -0.031 0.000 2.213 426 M HA -0.156 4.325 4.480 0.000 0.000 0.263 426 M C 1.927 178.219 176.300 -0.014 0.000 1.062 426 M CA 1.181 56.468 55.300 -0.022 0.000 1.105 426 M CB -1.603 30.985 32.600 -0.019 0.000 1.385 426 M HN 0.312 nan 8.290 nan 0.000 0.417 427 N N 0.380 119.075 118.700 -0.009 0.000 2.309 427 N HA -0.036 4.704 4.740 0.000 0.000 0.182 427 N C 1.695 177.214 175.510 0.016 0.000 1.018 427 N CA 0.869 53.920 53.050 0.002 0.000 0.876 427 N CB -0.221 38.269 38.487 0.004 0.000 0.972 427 N HN 0.395 nan 8.380 nan 0.000 0.434 428 L N 0.506 121.741 121.223 0.020 0.000 2.552 428 L HA 0.072 4.412 4.340 0.000 0.000 0.227 428 L C 1.554 178.445 176.870 0.035 0.000 1.146 428 L CA 0.134 55.005 54.840 0.051 0.000 0.858 428 L CB -0.117 41.970 42.059 0.046 0.000 0.969 428 L HN 0.089 nan 8.230 nan 0.000 0.451 429 L N -1.357 119.867 121.223 0.002 0.000 2.552 429 L HA -0.048 4.293 4.340 0.000 0.000 0.227 429 L C 2.114 178.972 176.870 -0.020 0.000 1.146 429 L CA 0.253 55.081 54.840 -0.020 0.000 0.858 429 L CB -0.178 41.862 42.059 -0.033 0.000 0.969 429 L HN 0.120 nan 8.230 nan 0.000 0.451 430 S N 0.008 115.706 115.700 -0.004 0.000 2.607 430 S HA 0.164 4.634 4.470 0.000 0.000 0.224 430 S C 1.079 175.672 174.600 -0.011 0.000 0.969 430 S CA 0.091 58.286 58.200 -0.007 0.000 0.927 430 S CB -0.123 63.074 63.200 -0.004 0.000 0.772 430 S HN 0.386 nan 8.310 nan 0.000 0.533 431 A N 1.572 124.396 122.820 0.008 0.000 2.407 431 A HA 0.315 4.635 4.320 0.000 0.000 0.248 431 A C 1.092 178.662 177.584 -0.023 0.000 1.082 431 A CA -0.245 51.786 52.037 -0.009 0.000 0.785 431 A CB 0.373 19.456 19.000 0.138 0.000 1.020 431 A HN 0.084 nan 8.150 nan 0.000 0.489 432 K N 0.762 121.121 120.400 -0.068 0.000 2.426 432 K HA 0.010 4.330 4.320 0.000 0.000 0.193 432 K C -0.025 176.595 176.600 0.035 0.000 1.028 432 K CA 0.213 56.492 56.287 -0.012 0.000 1.047 432 K CB 0.107 32.582 32.500 -0.042 0.000 0.821 432 K HN 0.766 nan 8.250 nan 0.000 0.513 433 D N 1.867 122.296 120.400 0.048 0.000 2.343 433 D HA -0.021 4.619 4.640 0.000 0.000 0.255 433 D C 0.958 177.327 176.300 0.115 0.000 1.187 433 D CA 0.237 54.315 54.000 0.130 0.000 0.875 433 D CB 1.377 42.351 40.800 0.290 0.000 1.136 433 D HN 0.143 nan 8.370 nan 0.000 0.469 434 T N 1.494 116.122 114.554 0.122 0.000 3.067 434 T HA -0.097 4.253 4.350 0.000 0.000 0.261 434 T C 1.574 176.314 174.700 0.067 0.000 1.110 434 T CA 0.552 62.721 62.100 0.115 0.000 1.113 434 T CB 0.209 69.222 68.868 0.241 0.000 0.917 434 T HN 0.191 nan 8.240 nan 0.000 0.499 435 K N 1.226 121.675 120.400 0.081 0.000 2.167 435 K HA 0.286 4.606 4.320 0.000 0.000 0.203 435 K C 1.996 178.582 176.600 -0.024 0.000 1.052 435 K CA 0.731 57.052 56.287 0.057 0.000 0.956 435 K CB -0.761 31.810 32.500 0.119 0.000 0.735 435 K HN 0.470 nan 8.250 nan 0.000 0.451 436 I N 0.256 120.827 120.570 0.002 0.000 2.315 436 I HA -0.184 3.986 4.170 0.000 0.000 0.248 436 I C 1.650 177.703 176.117 -0.107 0.000 1.117 436 I CA 1.033 62.290 61.300 -0.072 0.000 1.404 436 I CB 0.052 38.071 38.000 0.032 0.000 1.071 436 I HN 0.152 nan 8.210 nan 0.000 0.419 437 I N 0.397 120.926 120.570 -0.067 0.000 2.286 437 I HA -0.331 3.839 4.170 0.000 0.000 0.248 437 I C 2.420 178.475 176.117 -0.103 0.000 1.115 437 I CA 1.335 62.580 61.300 -0.092 0.000 1.392 437 I CB -0.404 37.512 38.000 -0.140 0.000 1.065 437 I HN 0.334 nan 8.210 nan 0.000 0.418 438 Q N 0.077 119.815 119.800 -0.104 0.000 2.046 438 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 438 Q C 2.481 178.380 176.000 -0.168 0.000 0.975 438 Q CA 1.399 57.140 55.803 -0.102 0.000 0.836 438 Q CB -0.182 28.513 28.738 -0.072 0.000 0.896 438 Q HN 0.351 nan 8.270 nan 0.000 0.428 439 V N 1.292 121.029 119.914 -0.295 0.000 2.287 439 V HA -0.298 3.823 4.120 0.000 0.000 0.248 439 V C 2.171 178.098 176.094 -0.279 0.000 1.053 439 V CA 1.749 63.770 62.300 -0.466 0.000 1.027 439 V CB -0.503 30.813 31.823 -0.845 0.000 0.646 439 V HN 0.358 nan 8.190 nan 0.000 0.447 440 I N -0.661 119.786 120.570 -0.205 0.000 2.142 440 I HA -0.259 3.911 4.170 0.000 0.000 0.240 440 I C 2.378 178.449 176.117 -0.075 0.000 1.078 440 I CA 1.659 62.884 61.300 -0.126 0.000 1.343 440 I CB -0.355 37.589 38.000 -0.093 0.000 1.046 440 I HN 0.253 nan 8.210 nan 0.000 0.405 441 L N 0.142 121.330 121.223 -0.058 0.000 2.127 441 L HA -0.289 4.051 4.340 0.000 0.000 0.211 441 L C 2.267 179.142 176.870 0.007 0.000 1.089 441 L CA 1.346 56.181 54.840 -0.008 0.000 0.757 441 L CB -0.625 41.429 42.059 -0.008 0.000 0.899 441 L HN 0.380 nan 8.230 nan 0.000 0.434 442 D N -0.245 120.135 120.400 -0.033 0.000 2.183 442 D HA -0.123 4.517 4.640 0.000 0.000 0.203 442 D C 2.116 178.417 176.300 0.001 0.000 0.969 442 D CA 1.186 55.178 54.000 -0.013 0.000 0.842 442 D CB 0.418 41.189 40.800 -0.048 0.000 0.957 442 D HN 0.326 nan 8.370 nan 0.000 0.484 443 A N 1.244 124.046 122.820 -0.031 0.000 1.898 443 A HA -0.141 4.179 4.320 0.000 0.000 0.216 443 A C 2.174 179.750 177.584 -0.014 0.000 1.181 443 A CA 0.740 52.762 52.037 -0.024 0.000 0.620 443 A CB -0.437 18.529 19.000 -0.056 0.000 0.819 443 A HN 0.184 nan 8.150 nan 0.000 0.442 444 I N 0.173 120.744 120.570 0.002 0.000 2.127 444 I HA -0.219 3.951 4.170 0.000 0.000 0.241 444 I C 2.830 179.018 176.117 0.118 0.000 1.075 444 I CA 2.009 63.326 61.300 0.027 0.000 1.334 444 I CB -1.556 36.520 38.000 0.125 0.000 1.040 444 I HN 0.461 nan 8.210 nan 0.000 0.405 445 S N 1.556 117.359 115.700 0.171 0.000 2.359 445 S HA -0.243 4.227 4.470 0.000 0.000 0.223 445 S C 1.873 176.559 174.600 0.144 0.000 1.039 445 S CA 2.005 60.329 58.200 0.206 0.000 1.042 445 S CB -0.330 62.963 63.200 0.156 0.000 0.915 445 S HN 0.429 nan 8.310 nan 0.000 0.439 446 N N 1.394 120.142 118.700 0.080 0.000 2.137 446 N HA -0.039 4.701 4.740 0.000 0.000 0.190 446 N C 1.763 177.288 175.510 0.024 0.000 1.017 446 N CA 1.650 54.733 53.050 0.056 0.000 0.859 446 N CB -0.562 37.953 38.487 0.047 0.000 1.002 446 N HN 0.546 nan 8.380 nan 0.000 0.428 447 I N -0.453 120.096 120.570 -0.036 0.000 2.286 447 I HA -0.178 3.992 4.170 0.000 0.000 0.245 447 I C 1.652 177.654 176.117 -0.193 0.000 1.104 447 I CA 0.592 61.810 61.300 -0.136 0.000 1.397 447 I CB -0.211 37.647 38.000 -0.236 0.000 1.072 447 I HN -0.086 nan 8.210 nan 0.000 0.417 448 F N 1.401 121.238 119.950 -0.188 0.000 2.069 448 F HA -0.283 4.244 4.527 0.000 0.000 0.298 448 F C 2.727 178.443 175.800 -0.140 0.000 1.113 448 F CA 1.657 59.463 58.000 -0.323 0.000 1.214 448 F CB -0.872 37.660 39.000 -0.779 0.000 0.978 448 F HN 0.059 nan 8.300 nan 0.000 0.474 449 Q N -0.629 119.262 119.800 0.152 0.000 2.217 449 Q HA -0.255 4.086 4.340 0.000 0.000 0.209 449 Q C 2.312 178.357 176.000 0.075 0.000 0.988 449 Q CA 1.549 57.428 55.803 0.128 0.000 0.878 449 Q CB -0.402 28.400 28.738 0.108 0.000 0.909 449 Q HN 0.479 nan 8.270 nan 0.000 0.424 450 A N 0.081 122.922 122.820 0.034 0.000 1.975 450 A HA 0.105 4.425 4.320 0.000 0.000 0.215 450 A C 2.136 179.721 177.584 0.003 0.000 1.170 450 A CA 1.053 53.097 52.037 0.011 0.000 0.656 450 A CB -0.340 18.654 19.000 -0.009 0.000 0.821 450 A HN 0.373 nan 8.150 nan 0.000 0.449 451 A N -0.379 122.433 122.820 -0.014 0.000 2.014 451 A HA -0.048 4.272 4.320 0.000 0.000 0.218 451 A C 1.846 179.462 177.584 0.054 0.000 1.163 451 A CA 1.476 53.510 52.037 -0.005 0.000 0.652 451 A CB -0.379 18.590 19.000 -0.052 0.000 0.808 451 A HN 0.579 nan 8.150 nan 0.000 0.449 452 E N 0.065 120.323 120.200 0.097 0.000 2.204 452 E HA -0.140 4.211 4.350 0.000 0.000 0.195 452 E C 1.386 178.030 176.600 0.073 0.000 0.990 452 E CA 1.072 57.544 56.400 0.119 0.000 0.821 452 E CB -0.016 29.786 29.700 0.170 0.000 0.750 452 E HN 0.603 nan 8.360 nan 0.000 0.477 453 K N -0.445 119.988 120.400 0.055 0.000 2.444 453 K HA 0.075 4.395 4.320 0.000 0.000 0.193 453 K C 1.175 177.793 176.600 0.030 0.000 1.024 453 K CA 0.192 56.502 56.287 0.039 0.000 1.077 453 K CB 0.511 33.031 32.500 0.033 0.000 0.833 453 K HN 0.143 nan 8.250 nan 0.000 0.517 454 L N -1.058 120.183 121.223 0.031 0.000 2.817 454 L HA 0.218 4.559 4.340 0.000 0.000 0.248 454 L C 0.847 177.733 176.870 0.028 0.000 1.133 454 L CA -0.001 54.854 54.840 0.025 0.000 0.935 454 L CB 0.935 43.005 42.059 0.019 0.000 1.266 454 L HN 0.332 nan 8.230 nan 0.000 0.535 455 G N 0.841 109.663 108.800 0.036 0.000 2.143 455 G HA2 -0.267 3.694 3.960 0.000 0.000 0.248 455 G HA3 -0.267 3.694 3.960 0.000 0.000 0.248 455 G C 0.352 175.274 174.900 0.037 0.000 0.991 455 G CA 0.338 45.460 45.100 0.037 0.000 0.689 455 G HN 0.518 nan 8.290 nan 0.000 0.522 456 E N -0.001 120.220 120.200 0.036 0.000 2.651 456 E HA 0.102 4.453 4.350 0.000 0.000 0.208 456 E C 2.063 178.684 176.600 0.035 0.000 0.997 456 E CA 0.486 56.902 56.400 0.028 0.000 1.020 456 E CB 0.127 29.836 29.700 0.014 0.000 1.052 456 E HN 0.579 nan 8.360 nan 0.000 0.465 457 T N -0.929 113.672 114.554 0.078 0.000 2.737 457 T HA -0.276 4.074 4.350 0.000 0.000 0.269 457 T C 1.813 176.587 174.700 0.124 0.000 1.040 457 T CA 1.484 63.676 62.100 0.154 0.000 1.142 457 T CB -0.074 68.929 68.868 0.225 0.000 0.861 457 T HN 0.199 nan 8.240 nan 0.000 0.456 458 E N 1.228 121.464 120.200 0.061 0.000 2.047 458 E HA -0.162 4.189 4.350 0.000 0.000 0.191 458 E C 2.334 178.953 176.600 0.032 0.000 0.987 458 E CA 0.962 57.379 56.400 0.028 0.000 0.799 458 E CB -0.081 29.631 29.700 0.019 0.000 0.752 458 E HN 0.548 nan 8.360 nan 0.000 0.449 459 K N 0.274 120.689 120.400 0.025 0.000 2.074 459 K HA -0.204 4.116 4.320 0.000 0.000 0.209 459 K C 2.262 178.864 176.600 0.005 0.000 1.048 459 K CA 1.182 57.480 56.287 0.018 0.000 0.926 459 K CB -0.257 32.251 32.500 0.013 0.000 0.713 459 K HN 0.154 nan 8.250 nan 0.000 0.444 460 L N 1.381 122.586 121.223 -0.030 0.000 2.027 460 L HA -0.141 4.199 4.340 0.000 0.000 0.206 460 L C 2.013 178.889 176.870 0.011 0.000 1.074 460 L CA 1.731 56.502 54.840 -0.115 0.000 0.745 460 L CB -0.646 41.194 42.059 -0.366 0.000 0.898 460 L HN 0.020 nan 8.230 nan 0.000 0.433 461 S N 0.091 115.867 115.700 0.127 0.000 2.368 461 S HA -0.260 4.210 4.470 0.000 0.000 0.226 461 S C 2.011 176.781 174.600 0.283 0.000 1.044 461 S CA 2.103 60.413 58.200 0.182 0.000 1.062 461 S CB -0.705 62.370 63.200 -0.209 0.000 0.931 461 S HN 0.492 nan 8.310 nan 0.000 0.440 462 I N 1.193 121.851 120.570 0.147 0.000 2.151 462 I HA -0.281 3.889 4.170 0.000 0.000 0.243 462 I C 2.614 178.796 176.117 0.108 0.000 1.080 462 I CA 1.499 62.874 61.300 0.125 0.000 1.339 462 I CB -0.299 37.744 38.000 0.072 0.000 1.039 462 I HN 0.293 nan 8.210 nan 0.000 0.409 463 M N 0.350 119.993 119.600 0.071 0.000 2.106 463 M HA -0.262 4.218 4.480 0.000 0.000 0.259 463 M C 2.256 178.587 176.300 0.052 0.000 1.068 463 M CA 2.046 57.367 55.300 0.036 0.000 1.100 463 M CB -0.136 32.457 32.600 -0.011 0.000 1.351 463 M HN 0.174 nan 8.290 nan 0.000 0.404 464 I N -0.656 119.976 120.570 0.104 0.000 2.546 464 I HA -0.243 3.927 4.170 0.000 0.000 0.255 464 I C 2.072 178.251 176.117 0.104 0.000 1.163 464 I CA 1.009 62.380 61.300 0.118 0.000 1.457 464 I CB -0.447 37.693 38.000 0.233 0.000 1.092 464 I HN 0.382 nan 8.210 nan 0.000 0.434 465 E N 0.796 121.084 120.200 0.146 0.000 2.031 465 E HA -0.215 4.136 4.350 0.000 0.000 0.193 465 E C 2.099 178.729 176.600 0.049 0.000 0.994 465 E CA 1.071 57.526 56.400 0.091 0.000 0.800 465 E CB 0.099 29.874 29.700 0.124 0.000 0.752 465 E HN 0.341 nan 8.360 nan 0.000 0.447 466 E N -0.018 120.211 120.200 0.049 0.000 2.086 466 E HA -0.253 4.097 4.350 0.000 0.000 0.205 466 E C 2.342 178.951 176.600 0.015 0.000 1.027 466 E CA 1.671 58.088 56.400 0.028 0.000 0.830 466 E CB -0.768 28.945 29.700 0.023 0.000 0.751 466 E HN 0.505 nan 8.360 nan 0.000 0.456 467 C N -0.769 118.538 119.300 0.011 0.000 2.626 467 C HA 0.591 5.051 4.460 0.000 0.000 0.266 467 C C 1.553 176.541 174.990 -0.003 0.000 1.317 467 C CA 0.018 59.036 59.018 0.001 0.000 1.716 467 C CB -0.870 26.867 27.740 -0.006 0.000 1.819 467 C HN 0.488 nan 8.230 nan 0.000 0.578 468 G N 0.283 109.082 108.800 -0.001 0.000 2.171 468 G HA2 -0.045 3.915 3.960 0.000 0.000 0.238 468 G HA3 -0.045 3.915 3.960 0.000 0.000 0.238 468 G C 0.858 175.744 174.900 -0.023 0.000 1.039 468 G CA 0.248 45.341 45.100 -0.011 0.000 0.759 468 G HN 0.941 nan 8.290 nan 0.000 0.501 469 G N -0.227 108.560 108.800 -0.022 0.000 2.408 469 G HA2 0.208 4.168 3.960 0.000 0.000 0.213 469 G HA3 0.208 4.168 3.960 0.000 0.000 0.213 469 G C 1.710 176.559 174.900 -0.085 0.000 1.177 469 G CA 1.280 46.360 45.100 -0.033 0.000 0.802 469 G HN 0.908 nan 8.290 nan 0.000 0.533 470 L N 1.200 122.338 121.223 -0.141 0.000 2.042 470 L HA -0.078 4.262 4.340 0.000 0.000 0.210 470 L C 2.144 178.901 176.870 -0.188 0.000 1.076 470 L CA 2.186 56.845 54.840 -0.302 0.000 0.749 470 L CB -0.565 41.261 42.059 -0.387 0.000 0.893 470 L HN 0.089 nan 8.230 nan 0.000 0.432 471 D N -0.240 120.096 120.400 -0.108 0.000 2.133 471 D HA -0.233 4.407 4.640 0.000 0.000 0.192 471 D C 2.193 178.457 176.300 -0.061 0.000 1.001 471 D CA 1.591 55.550 54.000 -0.069 0.000 0.844 471 D CB -0.012 40.764 40.800 -0.041 0.000 0.944 471 D HN 0.424 nan 8.370 nan 0.000 0.447 472 K N -0.263 120.102 120.400 -0.059 0.000 2.116 472 K HA 0.046 4.366 4.320 0.000 0.000 0.203 472 K C 2.316 178.885 176.600 -0.051 0.000 1.052 472 K CA 0.385 56.645 56.287 -0.045 0.000 0.952 472 K CB 0.127 32.605 32.500 -0.036 0.000 0.729 472 K HN 0.202 nan 8.250 nan 0.000 0.446 473 I N 1.360 121.884 120.570 -0.077 0.000 2.315 473 I HA -0.241 3.929 4.170 0.000 0.000 0.248 473 I C 2.082 178.165 176.117 -0.057 0.000 1.117 473 I CA 1.319 62.577 61.300 -0.070 0.000 1.404 473 I CB -0.212 37.721 38.000 -0.110 0.000 1.071 473 I HN 0.218 nan 8.210 nan 0.000 0.419 474 E N 0.983 121.135 120.200 -0.080 0.000 2.077 474 E HA -0.215 4.135 4.350 0.000 0.000 0.193 474 E C 2.345 178.934 176.600 -0.019 0.000 0.989 474 E CA 1.319 57.688 56.400 -0.051 0.000 0.800 474 E CB -0.148 29.515 29.700 -0.063 0.000 0.746 474 E HN 0.505 nan 8.360 nan 0.000 0.452 475 A N 0.841 123.651 122.820 -0.017 0.000 1.972 475 A HA -0.121 4.199 4.320 0.000 0.000 0.219 475 A C 2.062 179.666 177.584 0.034 0.000 1.169 475 A CA 0.923 52.963 52.037 0.005 0.000 0.635 475 A CB -0.411 18.590 19.000 0.002 0.000 0.810 475 A HN 0.149 nan 8.150 nan 0.000 0.446 476 L N -1.046 120.191 121.223 0.024 0.000 2.478 476 L HA -0.063 4.277 4.340 0.000 0.000 0.223 476 L C 2.489 179.425 176.870 0.110 0.000 1.140 476 L CA 0.658 55.528 54.840 0.049 0.000 0.842 476 L CB -0.323 41.723 42.059 -0.021 0.000 0.953 476 L HN 0.507 nan 8.230 nan 0.000 0.452 477 Q N 0.785 120.633 119.800 0.079 0.000 2.364 477 Q HA -0.109 4.231 4.340 0.000 0.000 0.209 477 Q C 1.036 177.081 176.000 0.076 0.000 0.977 477 Q CA 1.008 56.871 55.803 0.101 0.000 0.885 477 Q CB 0.275 29.041 28.738 0.048 0.000 0.941 477 Q HN 0.459 nan 8.270 nan 0.000 0.464 478 R N -0.756 119.780 120.500 0.060 0.000 2.700 478 R HA 0.159 4.499 4.340 0.000 0.000 0.377 478 R C -0.627 175.718 176.300 0.074 0.000 1.130 478 R CA -0.279 55.822 56.100 0.001 0.000 1.055 478 R CB 0.334 30.623 30.300 -0.018 0.000 1.387 478 R HN 0.124 nan 8.270 nan 0.000 0.580 479 H N 1.611 120.719 119.070 0.064 0.000 2.551 479 H HA 0.009 4.566 4.556 0.000 0.000 0.358 479 H C 1.140 176.546 175.328 0.131 0.000 1.151 479 H CA 0.061 56.161 56.048 0.087 0.000 1.374 479 H CB 1.286 31.109 29.762 0.102 0.000 1.473 479 H HN 0.163 nan 8.280 nan 0.000 0.574 480 E N 1.665 121.643 120.200 -0.371 0.000 2.047 480 E HA -0.162 4.188 4.350 0.000 0.000 0.191 480 E C 0.413 177.030 176.600 0.028 0.000 0.987 480 E CA 0.796 57.096 56.400 -0.166 0.000 0.799 480 E CB -0.324 29.245 29.700 -0.219 0.000 0.752 480 E HN 0.458 nan 8.360 nan 0.000 0.449 481 N N 1.351 120.053 118.700 0.003 0.000 2.407 481 N HA -0.110 4.631 4.740 0.000 0.000 0.250 481 N C 0.807 176.401 175.510 0.140 0.000 1.236 481 N CA 0.686 53.815 53.050 0.133 0.000 0.879 481 N CB 0.756 39.367 38.487 0.206 0.000 1.088 481 N HN 0.519 nan 8.380 nan 0.000 0.450 482 E N 1.741 121.924 120.200 -0.029 0.000 2.060 482 E HA -0.130 4.221 4.350 0.000 0.000 0.189 482 E C 1.546 177.878 176.600 -0.447 0.000 0.974 482 E CA 0.924 57.066 56.400 -0.431 0.000 0.808 482 E CB -0.447 29.087 29.700 -0.276 0.000 0.768 482 E HN 0.514 nan 8.360 nan 0.000 0.453 483 S N 0.086 115.677 115.700 -0.181 0.000 2.387 483 S HA -0.165 4.305 4.470 0.000 0.000 0.230 483 S C 1.941 176.483 174.600 -0.096 0.000 1.035 483 S CA 1.429 59.557 58.200 -0.120 0.000 1.014 483 S CB -0.434 62.741 63.200 -0.042 0.000 0.836 483 S HN 0.279 nan 8.310 nan 0.000 0.466 484 V N 1.672 121.564 119.914 -0.037 0.000 2.216 484 V HA -0.156 3.964 4.120 0.000 0.000 0.242 484 V C 2.294 178.409 176.094 0.034 0.000 1.042 484 V CA 2.165 64.479 62.300 0.023 0.000 0.991 484 V CB -1.364 30.540 31.823 0.135 0.000 0.633 484 V HN 0.831 nan 8.190 nan 0.000 0.449 485 Y N 1.088 121.437 120.300 0.082 0.000 2.384 485 Y HA -0.123 4.427 4.550 0.000 0.000 0.289 485 Y C 2.134 178.059 175.900 0.041 0.000 1.152 485 Y CA 1.239 59.377 58.100 0.063 0.000 1.258 485 Y CB -0.886 37.614 38.460 0.068 0.000 0.979 485 Y HN 0.164 nan 8.280 nan 0.000 0.549 486 K N 0.663 120.942 120.400 -0.202 0.000 2.062 486 K HA 0.042 4.363 4.320 0.000 0.000 0.205 486 K C 2.517 179.111 176.600 -0.010 0.000 1.051 486 K CA 1.008 57.229 56.287 -0.109 0.000 0.941 486 K CB -0.309 32.057 32.500 -0.224 0.000 0.719 486 K HN 0.413 nan 8.250 nan 0.000 0.440 487 A N 1.169 123.979 122.820 -0.015 0.000 1.930 487 A HA -0.129 4.191 4.320 0.000 0.000 0.217 487 A C 2.189 179.807 177.584 0.056 0.000 1.175 487 A CA 1.677 53.727 52.037 0.022 0.000 0.627 487 A CB -0.460 18.547 19.000 0.012 0.000 0.815 487 A HN 0.155 nan 8.150 nan 0.000 0.443 488 S N -0.177 115.562 115.700 0.064 0.000 2.354 488 S HA -0.187 4.284 4.470 0.000 0.000 0.219 488 S C 1.920 176.570 174.600 0.084 0.000 1.035 488 S CA 1.538 59.785 58.200 0.077 0.000 1.037 488 S CB -0.693 62.560 63.200 0.089 0.000 0.956 488 S HN 0.599 nan 8.310 nan 0.000 0.428 489 L N 3.107 124.392 121.223 0.102 0.000 1.997 489 L HA -0.224 4.116 4.340 0.000 0.000 0.216 489 L C 2.019 178.927 176.870 0.063 0.000 1.074 489 L CA 2.096 56.990 54.840 0.090 0.000 0.763 489 L CB -1.092 41.039 42.059 0.120 0.000 0.890 489 L HN 0.232 nan 8.230 nan 0.000 0.434 490 N N -0.027 118.706 118.700 0.054 0.000 2.037 490 N HA -0.263 4.477 4.740 0.000 0.000 0.196 490 N C 1.887 177.416 175.510 0.032 0.000 1.034 490 N CA 2.585 55.651 53.050 0.027 0.000 0.861 490 N CB -0.420 38.086 38.487 0.031 0.000 1.039 490 N HN 0.539 nan 8.380 nan 0.000 0.427 491 L N 0.339 121.627 121.223 0.108 0.000 1.994 491 L HA -0.165 4.176 4.340 0.000 0.000 0.208 491 L C 2.466 179.502 176.870 0.276 0.000 1.071 491 L CA 0.698 55.669 54.840 0.218 0.000 0.745 491 L CB -0.460 41.753 42.059 0.256 0.000 0.892 491 L HN 0.176 nan 8.230 nan 0.000 0.431 492 I N 0.627 121.322 120.570 0.208 0.000 2.068 492 I HA -0.348 3.822 4.170 0.000 0.000 0.238 492 I C 2.728 178.964 176.117 0.198 0.000 1.046 492 I CA 2.290 63.724 61.300 0.224 0.000 1.306 492 I CB -1.199 36.841 38.000 0.067 0.000 1.023 492 I HN 0.527 nan 8.210 nan 0.000 0.399 493 E N 1.267 121.507 120.200 0.067 0.000 2.077 493 E HA -0.291 4.059 4.350 0.000 0.000 0.193 493 E C 2.198 178.737 176.600 -0.102 0.000 0.989 493 E CA 1.534 57.933 56.400 -0.002 0.000 0.800 493 E CB -0.457 29.232 29.700 -0.019 0.000 0.746 493 E HN 0.439 nan 8.360 nan 0.000 0.452 494 K N -0.416 119.853 120.400 -0.219 0.000 2.155 494 K HA -0.109 4.211 4.320 0.000 0.000 0.203 494 K C 0.614 176.725 176.600 -0.815 0.000 1.052 494 K CA 1.272 57.218 56.287 -0.568 0.000 0.948 494 K CB 0.094 32.110 32.500 -0.807 0.000 0.728 494 K HN 0.237 nan 8.250 nan 0.000 0.448 495 Y N -1.989 118.130 120.300 -0.301 0.000 2.563 495 Y HA 0.310 4.860 4.550 0.000 0.000 0.250 495 Y C -0.349 175.068 175.900 -0.806 0.000 1.126 495 Y CA -0.800 56.913 58.100 -0.644 0.000 1.231 495 Y CB 0.688 38.417 38.460 -1.219 0.000 1.288 495 Y HN -0.156 nan 8.280 nan 0.000 0.537 496 F N 0.000 119.950 119.950 0.001 0.000 2.286 496 F HA 0.000 4.527 4.527 0.000 0.000 0.279 496 F CA 0.000 58.013 58.000 0.021 0.000 1.383 496 F CB 0.000 39.023 39.000 0.038 0.000 1.145 496 F HN 0.000 nan 8.300 nan 0.000 0.574