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 2hq2_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMNHYTRWLE LKEQNPGKYA RDIAGLMNIR EAELAFARVT HDAWRMHGDI DATA SEQUENCE REILAALESV GETKCICRNE YAVHEQVGTF TNQHLNGHAG LILNPRALDL DATA SEQUENCE RLFLNQWASV FHIKENTARG ERQSIQFFDH QGDALLKVYA TDNTDMAAWS DATA SEQUENCE ELLARFITDE NTPLELKAVX XXXXXXRADA TVVEQEWRAM TDVHQFFTLL DATA SEQUENCE KRHNLTRQQA FNLVADDLAC KVSNSALAQI LESAQQDGNE IMVFVGNRGC DATA SEQUENCE VQIFTGVVEK VVPMKGWLNI FNPTFTLHLL EESIAEAWVT RKPTSDGYVT DATA SEQUENCE SLELFAHDGT QIAQLYGQRT EGEQEQAQWR KQIASLIP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.579 174.600 -0.035 0.000 1.055 0 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 0 S CB 0.000 63.116 63.200 -0.139 0.000 0.593 1 M N 1.869 121.496 119.600 0.045 0.000 2.755 1 M HA -0.398 4.072 4.480 -0.017 0.000 0.128 1 M C 0.626 176.997 176.300 0.117 0.000 0.721 1 M CA 3.067 58.435 55.300 0.113 0.000 0.489 1 M CB -2.060 30.599 32.600 0.098 0.000 1.832 1 M HN 0.624 nan 8.290 nan 0.000 0.250 2 N N -1.496 117.221 118.700 0.027 0.000 2.149 2 N HA -0.176 4.554 4.740 -0.017 0.000 0.188 2 N C 1.308 176.896 175.510 0.130 0.000 1.019 2 N CA 1.334 54.407 53.050 0.037 0.000 0.857 2 N CB -0.334 38.139 38.487 -0.023 0.000 0.997 2 N HN 0.615 nan 8.380 nan 0.000 0.426 3 H N -0.380 118.747 119.070 0.095 0.000 2.353 3 H HA -0.116 4.429 4.556 -0.017 0.000 0.300 3 H C 1.718 177.133 175.328 0.144 0.000 1.090 3 H CA 0.952 57.057 56.048 0.095 0.000 1.327 3 H CB -0.641 29.167 29.762 0.077 0.000 1.383 3 H HN 0.356 nan 8.280 nan 0.000 0.508 4 Y N 1.759 122.156 120.300 0.163 0.000 2.114 4 Y HA -0.247 4.294 4.550 -0.016 0.000 0.284 4 Y C 2.423 178.404 175.900 0.136 0.000 1.143 4 Y CA 2.039 60.205 58.100 0.110 0.000 1.135 4 Y CB -0.578 37.829 38.460 -0.089 0.000 0.980 4 Y HN 0.073 nan 8.280 nan 0.000 0.499 5 T N 0.579 115.105 114.554 -0.046 0.000 2.665 5 T HA -0.282 4.058 4.350 -0.017 0.000 0.268 5 T C 1.880 176.512 174.700 -0.112 0.000 1.035 5 T CA 2.043 64.067 62.100 -0.127 0.000 1.151 5 T CB -0.363 68.505 68.868 0.001 0.000 0.862 5 T HN 0.152 nan 8.240 nan 0.000 0.438 6 R N 0.624 121.129 120.500 0.007 0.000 2.092 6 R HA -0.028 4.302 4.340 -0.017 0.000 0.231 6 R C 2.242 178.556 176.300 0.023 0.000 1.119 6 R CA 1.321 57.435 56.100 0.023 0.000 0.970 6 R CB -0.886 29.468 30.300 0.091 0.000 0.864 6 R HN 0.733 nan 8.270 nan 0.000 0.440 7 W N 0.753 121.975 121.300 -0.131 0.000 2.358 7 W HA -0.206 4.450 4.660 -0.007 0.000 0.303 7 W C 1.001 177.401 176.519 -0.199 0.000 1.208 7 W CA 1.131 58.386 57.345 -0.149 0.000 1.274 7 W CB -0.432 28.946 29.460 -0.136 0.000 1.138 7 W HN 0.141 nan 8.180 nan 0.000 0.515 8 L N 0.770 121.624 121.223 -0.614 0.000 2.046 8 L HA -0.231 4.099 4.340 -0.017 0.000 0.208 8 L C 2.760 179.360 176.870 -0.450 0.000 1.077 8 L CA 2.107 56.518 54.840 -0.715 0.000 0.747 8 L CB -1.016 40.699 42.059 -0.573 0.000 0.896 8 L HN 0.062 nan 8.230 nan 0.000 0.432 9 E N 0.657 120.686 120.200 -0.286 0.000 2.051 9 E HA -0.217 4.123 4.350 -0.017 0.000 0.192 9 E C 2.361 178.853 176.600 -0.180 0.000 0.991 9 E CA 1.072 57.359 56.400 -0.188 0.000 0.799 9 E CB -0.009 29.623 29.700 -0.114 0.000 0.748 9 E HN 0.429 nan 8.360 nan 0.000 0.449 10 L N 0.206 121.328 121.223 -0.168 0.000 2.156 10 L HA -0.125 4.205 4.340 -0.017 0.000 0.208 10 L C 2.957 179.721 176.870 -0.177 0.000 1.095 10 L CA 1.399 56.167 54.840 -0.119 0.000 0.770 10 L CB -0.497 41.538 42.059 -0.040 0.000 0.914 10 L HN 0.163 nan 8.230 nan 0.000 0.439 11 K N 0.867 121.061 120.400 -0.343 0.000 2.025 11 K HA -0.221 4.089 4.320 -0.017 0.000 0.207 11 K C 1.877 178.309 176.600 -0.280 0.000 1.049 11 K CA 1.699 57.736 56.287 -0.417 0.000 0.933 11 K CB -0.912 31.067 32.500 -0.867 0.000 0.714 11 K HN 0.649 nan 8.250 nan 0.000 0.438 12 E N 0.017 120.054 120.200 -0.272 0.000 2.208 12 E HA -0.238 4.102 4.350 -0.017 0.000 0.193 12 E C 2.163 178.686 176.600 -0.128 0.000 0.988 12 E CA 1.141 57.430 56.400 -0.185 0.000 0.828 12 E CB -0.034 29.560 29.700 -0.177 0.000 0.763 12 E HN 0.694 nan 8.360 nan 0.000 0.478 13 Q N 0.520 120.248 119.800 -0.121 0.000 2.245 13 Q HA -0.039 4.291 4.340 -0.017 0.000 0.201 13 Q C -0.170 175.790 176.000 -0.066 0.000 0.955 13 Q CA 0.867 56.621 55.803 -0.081 0.000 0.870 13 Q CB 0.249 28.945 28.738 -0.071 0.000 0.945 13 Q HN 0.230 nan 8.270 nan 0.000 0.461 14 N N 1.955 120.608 118.700 -0.078 0.000 2.765 14 N HA 0.272 5.002 4.740 -0.017 0.000 0.277 14 N C -2.753 172.718 175.510 -0.064 0.000 1.750 14 N CA -1.205 51.813 53.050 -0.054 0.000 0.827 14 N CB 1.568 40.035 38.487 -0.034 0.000 1.200 14 N HN 0.176 nan 8.380 nan 0.000 0.494 15 P HA 0.133 nan 4.420 nan 0.000 0.269 15 P C 1.008 178.280 177.300 -0.046 0.000 1.209 15 P CA 0.668 63.730 63.100 -0.063 0.000 0.776 15 P CB 0.960 32.625 31.700 -0.058 0.000 0.876 16 G N 1.354 110.126 108.800 -0.047 0.000 2.234 16 G HA2 -0.227 3.723 3.960 -0.017 0.000 0.260 16 G HA3 -0.227 3.723 3.960 -0.017 0.000 0.260 16 G C 0.061 174.933 174.900 -0.048 0.000 0.987 16 G CA 0.039 45.108 45.100 -0.052 0.000 0.625 16 G HN 0.595 nan 8.290 nan 0.000 0.532 17 K N 0.092 120.477 120.400 -0.025 0.000 2.159 17 K HA 0.646 4.956 4.320 -0.017 0.000 0.266 17 K C 0.294 176.915 176.600 0.035 0.000 0.975 17 K CA 0.064 56.352 56.287 0.001 0.000 0.865 17 K CB 1.066 33.577 32.500 0.018 0.000 1.087 17 K HN 0.566 nan 8.250 nan 0.000 0.446 18 Y N -0.190 120.143 120.300 0.055 0.000 2.565 18 Y HA 0.478 5.018 4.550 -0.017 0.000 0.325 18 Y C 1.505 177.521 175.900 0.193 0.000 1.221 18 Y CA -0.562 57.608 58.100 0.116 0.000 1.316 18 Y CB 0.215 38.710 38.460 0.058 0.000 1.404 18 Y HN 0.765 nan 8.280 nan 0.000 0.527 19 A N 0.266 123.220 122.820 0.223 0.000 1.917 19 A HA -0.174 4.136 4.320 -0.017 0.000 0.219 19 A C 2.195 179.818 177.584 0.065 0.000 1.182 19 A CA 2.200 54.315 52.037 0.129 0.000 0.633 19 A CB -0.824 18.143 19.000 -0.055 0.000 0.819 19 A HN 0.903 nan 8.150 nan 0.000 0.448 20 R N -0.443 120.097 120.500 0.068 0.000 2.081 20 R HA -0.166 4.164 4.340 -0.017 0.000 0.235 20 R C 1.416 177.748 176.300 0.053 0.000 1.131 20 R CA 1.862 57.994 56.100 0.054 0.000 0.960 20 R CB -0.414 29.921 30.300 0.059 0.000 0.856 20 R HN 0.532 nan 8.270 nan 0.000 0.436 21 D N 0.554 120.995 120.400 0.069 0.000 2.144 21 D HA -0.151 4.479 4.640 -0.017 0.000 0.199 21 D C 1.934 178.278 176.300 0.074 0.000 0.984 21 D CA 0.939 54.981 54.000 0.069 0.000 0.834 21 D CB -0.031 40.810 40.800 0.069 0.000 0.955 21 D HN 0.248 nan 8.370 nan 0.000 0.465 22 I N 1.395 122.031 120.570 0.111 0.000 2.353 22 I HA -0.116 4.044 4.170 -0.017 0.000 0.248 22 I C 2.564 178.727 176.117 0.076 0.000 1.119 22 I CA 0.388 61.767 61.300 0.132 0.000 1.417 22 I CB -1.327 36.847 38.000 0.290 0.000 1.078 22 I HN -0.142 nan 8.210 nan 0.000 0.421 23 A N 1.200 124.040 122.820 0.034 0.000 1.908 23 A HA -0.141 4.169 4.320 -0.017 0.000 0.218 23 A C 2.521 180.089 177.584 -0.027 0.000 1.181 23 A CA 1.995 54.009 52.037 -0.039 0.000 0.627 23 A CB -1.370 17.588 19.000 -0.070 0.000 0.818 23 A HN 0.419 nan 8.150 nan 0.000 0.445 24 G N -0.375 108.427 108.800 0.005 0.000 2.440 24 G HA2 -0.135 3.815 3.960 -0.017 0.000 0.218 24 G HA3 -0.135 3.815 3.960 -0.017 0.000 0.218 24 G C 1.326 176.234 174.900 0.013 0.000 1.154 24 G CA 1.206 46.313 45.100 0.011 0.000 0.767 24 G HN 0.357 nan 8.290 nan 0.000 0.552 25 L N 0.210 121.447 121.223 0.023 0.000 2.131 25 L HA 0.107 4.437 4.340 -0.017 0.000 0.210 25 L C 2.804 179.680 176.870 0.011 0.000 1.092 25 L CA 1.270 56.124 54.840 0.023 0.000 0.759 25 L CB -0.466 41.611 42.059 0.031 0.000 0.903 25 L HN 0.258 nan 8.230 nan 0.000 0.435 26 M N -1.062 118.535 119.600 -0.006 0.000 2.561 26 M HA 0.068 4.538 4.480 -0.017 0.000 0.238 26 M C 0.120 176.392 176.300 -0.047 0.000 1.131 26 M CA 0.072 55.354 55.300 -0.030 0.000 1.046 26 M CB 0.057 32.610 32.600 -0.077 0.000 1.532 26 M HN 0.230 nan 8.290 nan 0.000 0.497 27 N N 2.010 120.691 118.700 -0.032 0.000 2.754 27 N HA -0.153 4.577 4.740 -0.017 0.000 0.248 27 N C -0.622 174.858 175.510 -0.051 0.000 1.093 27 N CA 1.063 54.099 53.050 -0.024 0.000 0.699 27 N CB -1.836 36.649 38.487 -0.003 0.000 1.016 27 N HN 0.592 nan 8.380 nan 0.000 0.552 28 I N -3.428 117.085 120.570 -0.096 0.000 2.957 28 I HA 0.613 4.773 4.170 -0.017 0.000 0.310 28 I C 0.322 176.377 176.117 -0.103 0.000 1.063 28 I CA -1.100 60.121 61.300 -0.132 0.000 1.033 28 I CB 1.789 39.620 38.000 -0.283 0.000 1.230 28 I HN -0.287 nan 8.210 nan 0.000 0.447 29 R N 2.044 122.484 120.500 -0.099 0.000 2.531 29 R HA 0.156 4.486 4.340 -0.017 0.000 0.273 29 R C 0.744 176.965 176.300 -0.132 0.000 1.070 29 R CA -0.234 55.820 56.100 -0.078 0.000 1.112 29 R CB 0.960 31.227 30.300 -0.055 0.000 1.049 29 R HN 0.859 nan 8.270 nan 0.000 0.508 30 E N 1.704 121.854 120.200 -0.083 0.000 2.153 30 E HA -0.163 4.177 4.350 -0.017 0.000 0.194 30 E C 1.489 177.821 176.600 -0.448 0.000 0.988 30 E CA 1.307 57.633 56.400 -0.124 0.000 0.811 30 E CB 0.147 29.913 29.700 0.111 0.000 0.746 30 E HN 0.686 nan 8.360 nan 0.000 0.466 31 A N 1.060 123.502 122.820 -0.631 0.000 1.972 31 A HA -0.220 4.090 4.320 -0.017 0.000 0.219 31 A C 1.811 179.029 177.584 -0.610 0.000 1.169 31 A CA 1.515 52.898 52.037 -1.090 0.000 0.635 31 A CB -0.401 18.224 19.000 -0.625 0.000 0.810 31 A HN 0.323 nan 8.150 nan 0.000 0.446 32 E N -0.464 119.523 120.200 -0.355 0.000 2.152 32 E HA -0.075 4.265 4.350 -0.017 0.000 0.192 32 E C 1.923 178.410 176.600 -0.187 0.000 0.983 32 E CA 0.643 56.917 56.400 -0.211 0.000 0.818 32 E CB -0.193 29.409 29.700 -0.164 0.000 0.758 32 E HN 0.623 nan 8.360 nan 0.000 0.467 33 L N 0.663 121.699 121.223 -0.311 0.000 2.072 33 L HA -0.116 4.214 4.340 -0.017 0.000 0.205 33 L C 2.441 179.041 176.870 -0.449 0.000 1.079 33 L CA 1.055 55.689 54.840 -0.343 0.000 0.752 33 L CB -0.327 41.498 42.059 -0.390 0.000 0.906 33 L HN 0.117 nan 8.230 nan 0.000 0.436 34 A N -0.212 122.221 122.820 -0.644 0.000 1.908 34 A HA -0.324 3.986 4.320 -0.017 0.000 0.218 34 A C 2.119 179.220 177.584 -0.806 0.000 1.181 34 A CA 1.896 53.407 52.037 -0.877 0.000 0.627 34 A CB -1.042 17.087 19.000 -1.451 0.000 0.818 34 A HN 0.524 nan 8.150 nan 0.000 0.445 35 F N 0.893 120.376 119.950 -0.778 0.000 2.126 35 F HA -0.106 4.411 4.527 -0.017 0.000 0.299 35 F C 2.497 178.213 175.800 -0.140 0.000 1.096 35 F CA 1.461 59.305 58.000 -0.261 0.000 1.255 35 F CB -0.262 38.682 39.000 -0.093 0.000 0.997 35 F HN 0.245 nan 8.300 nan 0.000 0.479 36 A N 0.265 123.133 122.820 0.081 0.000 2.019 36 A HA -0.157 4.153 4.320 -0.017 0.000 0.219 36 A C 2.169 179.741 177.584 -0.019 0.000 1.164 36 A CA 1.461 53.552 52.037 0.091 0.000 0.644 36 A CB -0.640 18.477 19.000 0.194 0.000 0.805 36 A HN 0.486 nan 8.150 nan 0.000 0.449 37 R N -0.724 119.699 120.500 -0.129 0.000 2.275 37 R HA 0.130 4.460 4.340 -0.017 0.000 0.199 37 R C 0.007 176.164 176.300 -0.238 0.000 0.989 37 R CA -0.073 55.949 56.100 -0.129 0.000 1.016 37 R CB -0.137 30.059 30.300 -0.174 0.000 0.918 37 R HN 0.324 nan 8.270 nan 0.000 0.473 38 V N 1.986 121.714 119.914 -0.311 0.000 2.763 38 V HA -0.105 4.005 4.120 -0.017 0.000 0.306 38 V C 1.293 177.054 176.094 -0.555 0.000 1.059 38 V CA 1.573 63.611 62.300 -0.435 0.000 1.138 38 V CB 1.038 32.627 31.823 -0.390 0.000 0.940 38 V HN 0.765 nan 8.190 nan 0.000 0.489 39 T N 0.337 114.467 114.554 -0.707 0.000 6.412 39 T HA -0.270 4.070 4.350 -0.017 0.000 0.279 39 T C 0.691 174.803 174.700 -0.979 0.000 2.177 39 T CA 1.535 63.166 62.100 -0.783 0.000 3.599 39 T CB -1.771 66.674 68.868 -0.704 0.000 1.259 39 T HN 0.874 nan 8.240 nan 0.000 1.146 40 H N 1.584 120.311 119.070 -0.573 0.000 2.772 40 H HA 0.367 4.913 4.556 -0.016 0.000 0.222 40 H C 1.298 176.411 175.328 -0.358 0.000 1.135 40 H CA 0.879 56.663 56.048 -0.441 0.000 1.513 40 H CB -0.315 29.053 29.762 -0.658 0.000 1.377 40 H HN 0.619 nan 8.280 nan 0.000 0.524 41 D N 0.275 120.584 120.400 -0.152 0.000 2.563 41 D HA 0.407 5.037 4.640 -0.017 0.000 0.237 41 D C -0.023 176.212 176.300 -0.109 0.000 1.282 41 D CA -0.175 53.791 54.000 -0.057 0.000 0.816 41 D CB 0.419 41.328 40.800 0.183 0.000 1.066 41 D HN 0.319 nan 8.370 nan 0.000 0.501 42 A N -0.181 122.387 122.820 -0.419 0.000 2.413 42 A HA 0.708 5.018 4.320 -0.017 0.000 0.307 42 A C -1.445 175.907 177.584 -0.386 0.000 1.087 42 A CA -0.807 51.132 52.037 -0.165 0.000 0.750 42 A CB 1.837 20.771 19.000 -0.110 0.000 1.296 42 A HN 0.186 nan 8.150 nan 0.000 0.423 43 W N 1.133 122.492 121.300 0.099 0.000 2.900 43 W HA 0.420 5.067 4.660 -0.021 0.000 0.336 43 W C -0.060 176.499 176.519 0.066 0.000 1.064 43 W CA -0.793 56.597 57.345 0.076 0.000 1.237 43 W CB 1.952 31.477 29.460 0.109 0.000 1.391 43 W HN 0.846 nan 8.180 nan 0.000 0.468 44 R N 2.302 122.856 120.500 0.090 0.000 2.590 44 R HA 0.359 4.689 4.340 -0.017 0.000 0.274 44 R C -0.351 175.869 176.300 -0.133 0.000 1.061 44 R CA 0.814 56.788 56.100 -0.210 0.000 1.081 44 R CB 0.532 30.673 30.300 -0.265 0.000 0.984 44 R HN 0.482 nan 8.270 nan 0.000 0.448 45 M N 3.450 122.921 119.600 -0.215 0.000 2.598 45 M HA 0.404 4.874 4.480 -0.017 0.000 0.317 45 M C -0.574 175.723 176.300 -0.005 0.000 1.179 45 M CA -0.647 54.606 55.300 -0.078 0.000 0.936 45 M CB 2.324 34.882 32.600 -0.069 0.000 1.713 45 M HN 0.832 nan 8.290 nan 0.000 0.460 46 H N -0.872 118.202 119.070 0.006 0.000 2.985 46 H HA 0.961 5.507 4.556 -0.016 0.000 0.360 46 H C -0.617 174.776 175.328 0.108 0.000 1.221 46 H CA -1.184 54.879 56.048 0.025 0.000 1.121 46 H CB 2.250 32.031 29.762 0.031 0.000 1.854 46 H HN 0.898 nan 8.280 nan 0.000 0.551 47 G N 0.857 109.689 108.800 0.052 0.000 2.339 47 G HA2 0.001 3.951 3.960 -0.017 0.000 0.381 47 G HA3 0.001 3.951 3.960 -0.017 0.000 0.381 47 G C -1.716 173.163 174.900 -0.036 0.000 1.400 47 G CA -0.700 44.400 45.100 -0.000 0.000 1.002 47 G HN 0.951 nan 8.290 nan 0.000 0.633 48 D N -0.538 119.847 120.400 -0.025 0.000 2.450 48 D HA 0.251 4.881 4.640 -0.017 0.000 0.247 48 D C 1.712 177.957 176.300 -0.092 0.000 1.162 48 D CA -0.094 53.883 54.000 -0.038 0.000 0.879 48 D CB 0.722 41.508 40.800 -0.022 0.000 1.163 48 D HN 0.505 nan 8.370 nan 0.000 0.472 49 I N 4.378 124.907 120.570 -0.070 0.000 2.208 49 I HA -0.209 3.951 4.170 -0.017 0.000 0.245 49 I C 1.942 177.942 176.117 -0.195 0.000 1.097 49 I CA 1.522 62.762 61.300 -0.100 0.000 1.363 49 I CB -0.117 37.850 38.000 -0.055 0.000 1.051 49 I HN 0.502 nan 8.210 nan 0.000 0.413 50 R N -0.013 120.380 120.500 -0.179 0.000 2.120 50 R HA -0.189 4.142 4.340 -0.017 0.000 0.234 50 R C 2.271 178.484 176.300 -0.145 0.000 1.123 50 R CA 1.569 57.559 56.100 -0.183 0.000 0.975 50 R CB -0.446 29.768 30.300 -0.144 0.000 0.866 50 R HN 0.541 nan 8.270 nan 0.000 0.446 51 E N 0.977 121.110 120.200 -0.111 0.000 2.106 51 E HA -0.151 4.189 4.350 -0.017 0.000 0.192 51 E C 1.882 178.405 176.600 -0.129 0.000 0.984 51 E CA 0.849 57.219 56.400 -0.050 0.000 0.806 51 E CB 0.070 29.799 29.700 0.048 0.000 0.750 51 E HN 0.290 nan 8.360 nan 0.000 0.458 52 I N 0.733 121.080 120.570 -0.371 0.000 2.202 52 I HA -0.281 3.879 4.170 -0.017 0.000 0.242 52 I C 2.349 178.295 176.117 -0.285 0.000 1.091 52 I CA 0.825 61.771 61.300 -0.590 0.000 1.368 52 I CB -0.179 37.444 38.000 -0.628 0.000 1.058 52 I HN 0.185 nan 8.210 nan 0.000 0.410 53 L N 0.551 121.627 121.223 -0.246 0.000 2.046 53 L HA -0.199 4.131 4.340 -0.017 0.000 0.208 53 L C 2.844 179.615 176.870 -0.165 0.000 1.077 53 L CA 1.346 56.034 54.840 -0.254 0.000 0.747 53 L CB -0.721 41.171 42.059 -0.279 0.000 0.896 53 L HN 0.239 nan 8.230 nan 0.000 0.432 54 A N 0.015 122.767 122.820 -0.113 0.000 1.933 54 A HA -0.160 4.150 4.320 -0.017 0.000 0.218 54 A C 2.521 180.089 177.584 -0.026 0.000 1.175 54 A CA 1.629 53.635 52.037 -0.053 0.000 0.628 54 A CB -0.683 18.290 19.000 -0.045 0.000 0.814 54 A HN 0.399 nan 8.150 nan 0.000 0.444 55 A N -0.350 122.459 122.820 -0.018 0.000 2.019 55 A HA -0.023 4.287 4.320 -0.017 0.000 0.219 55 A C 2.048 179.621 177.584 -0.018 0.000 1.164 55 A CA 1.363 53.420 52.037 0.034 0.000 0.644 55 A CB -0.567 18.544 19.000 0.184 0.000 0.805 55 A HN 0.484 nan 8.150 nan 0.000 0.449 56 L N -0.821 120.329 121.223 -0.123 0.000 2.265 56 L HA -0.175 4.155 4.340 -0.017 0.000 0.215 56 L C 2.424 179.303 176.870 0.016 0.000 1.117 56 L CA 1.384 56.116 54.840 -0.180 0.000 0.782 56 L CB -0.370 41.276 42.059 -0.688 0.000 0.914 56 L HN 0.568 nan 8.230 nan 0.000 0.441 57 E N 0.165 120.407 120.200 0.071 0.000 2.160 57 E HA -0.250 4.090 4.350 -0.017 0.000 0.195 57 E C 2.184 178.848 176.600 0.107 0.000 0.991 57 E CA 1.401 57.880 56.400 0.132 0.000 0.810 57 E CB 0.103 29.858 29.700 0.092 0.000 0.742 57 E HN 0.532 nan 8.360 nan 0.000 0.466 58 S N -0.306 115.441 115.700 0.078 0.000 2.481 58 S HA -0.100 4.360 4.470 -0.017 0.000 0.231 58 S C 1.970 176.633 174.600 0.105 0.000 0.996 58 S CA 0.846 59.091 58.200 0.075 0.000 0.942 58 S CB 0.053 63.285 63.200 0.053 0.000 0.768 58 S HN 0.289 nan 8.310 nan 0.000 0.520 59 V N -1.688 118.314 119.914 0.147 0.000 3.506 59 V HA 0.551 4.661 4.120 -0.017 0.000 0.263 59 V C 1.423 177.626 176.094 0.181 0.000 1.203 59 V CA 0.276 62.700 62.300 0.207 0.000 1.133 59 V CB -1.326 30.711 31.823 0.357 0.000 0.802 59 V HN 0.831 nan 8.190 nan 0.000 0.459 60 G N 0.890 109.788 108.800 0.164 0.000 2.512 60 G HA2 -0.343 3.607 3.960 -0.017 0.000 0.254 60 G HA3 -0.343 3.607 3.960 -0.017 0.000 0.254 60 G C -0.078 174.922 174.900 0.166 0.000 1.199 60 G CA 0.402 45.585 45.100 0.139 0.000 0.941 60 G HN 0.914 nan 8.290 nan 0.000 0.569 61 E N 1.304 121.577 120.200 0.121 0.000 2.452 61 E HA 0.440 4.780 4.350 -0.017 0.000 0.261 61 E C 0.785 177.475 176.600 0.150 0.000 0.987 61 E CA 0.813 57.284 56.400 0.119 0.000 0.926 61 E CB 0.166 29.911 29.700 0.075 0.000 0.934 61 E HN 0.908 nan 8.360 nan 0.000 0.452 62 T N 1.289 115.959 114.554 0.194 0.000 2.865 62 T HA 0.442 4.782 4.350 -0.017 0.000 0.294 62 T C -0.846 173.980 174.700 0.210 0.000 1.119 62 T CA -1.136 61.106 62.100 0.237 0.000 1.007 62 T CB 1.519 70.638 68.868 0.418 0.000 1.225 62 T HN 0.390 nan 8.240 nan 0.000 0.515 63 K N 0.556 121.102 120.400 0.243 0.000 2.394 63 K HA 0.622 4.932 4.320 -0.017 0.000 0.260 63 K C -1.411 175.390 176.600 0.335 0.000 0.967 63 K CA -0.714 55.710 56.287 0.229 0.000 0.855 63 K CB 0.873 33.466 32.500 0.154 0.000 1.101 63 K HN 0.783 nan 8.250 nan 0.000 0.433 64 C N 5.580 125.052 119.300 0.288 0.000 2.329 64 C HA 0.558 5.008 4.460 -0.017 0.000 0.329 64 C C -0.147 175.011 174.990 0.280 0.000 1.275 64 C CA -0.804 58.403 59.018 0.315 0.000 1.726 64 C CB -0.176 27.707 27.740 0.239 0.000 2.291 64 C HN 0.723 nan 8.230 nan 0.000 0.514 65 I N 2.788 123.538 120.570 0.300 0.000 2.389 65 I HA 0.392 4.552 4.170 -0.017 0.000 0.288 65 I C -0.271 175.959 176.117 0.190 0.000 0.999 65 I CA -0.042 61.407 61.300 0.247 0.000 1.129 65 I CB 1.310 39.468 38.000 0.264 0.000 1.288 65 I HN 0.582 nan 8.210 nan 0.000 0.444 66 C N 7.913 127.312 119.300 0.165 0.000 2.441 66 C HA 0.826 5.276 4.460 -0.017 0.000 0.318 66 C C -0.216 174.859 174.990 0.142 0.000 1.222 66 C CA -0.311 58.772 59.018 0.108 0.000 1.474 66 C CB 0.975 28.742 27.740 0.045 0.000 2.125 66 C HN 1.041 nan 8.230 nan 0.000 0.479 67 R N 5.014 125.582 120.500 0.114 0.000 2.752 67 R HA 0.640 4.970 4.340 -0.017 0.000 0.271 67 R C -1.165 175.201 176.300 0.111 0.000 1.026 67 R CA -0.598 55.585 56.100 0.139 0.000 0.901 67 R CB 1.189 31.572 30.300 0.137 0.000 1.243 67 R HN 0.844 nan 8.270 nan 0.000 0.463 68 N N 0.049 118.826 118.700 0.128 0.000 2.906 68 N HA 0.093 4.823 4.740 -0.017 0.000 0.327 68 N C -0.061 175.452 175.510 0.006 0.000 1.344 68 N CA -0.678 52.420 53.050 0.081 0.000 0.823 68 N CB 1.249 39.813 38.487 0.130 0.000 1.351 68 N HN 0.737 nan 8.380 nan 0.000 0.604 69 E N -0.630 119.455 120.200 -0.192 0.000 2.209 69 E HA -0.163 4.177 4.350 -0.017 0.000 0.196 69 E C 0.333 176.697 176.600 -0.393 0.000 0.993 69 E CA 1.837 57.963 56.400 -0.457 0.000 0.819 69 E CB -0.185 28.935 29.700 -0.966 0.000 0.745 69 E HN 0.625 nan 8.360 nan 0.000 0.477 70 Y N -1.738 118.669 120.300 0.178 0.000 2.430 70 Y HA 0.576 5.116 4.550 -0.016 0.000 0.248 70 Y C 0.120 176.145 175.900 0.209 0.000 1.108 70 Y CA 0.135 58.311 58.100 0.125 0.000 1.264 70 Y CB 0.777 39.264 38.460 0.045 0.000 1.172 70 Y HN 0.039 nan 8.280 nan 0.000 0.520 71 A N 0.110 123.158 122.820 0.380 0.000 2.488 71 A HA 0.760 5.070 4.320 -0.017 0.000 0.298 71 A C -1.708 176.070 177.584 0.323 0.000 1.044 71 A CA -0.593 51.670 52.037 0.378 0.000 0.693 71 A CB 1.127 20.299 19.000 0.287 0.000 1.272 71 A HN -0.121 nan 8.150 nan 0.000 0.402 72 V N 2.018 122.118 119.914 0.311 0.000 2.540 72 V HA 0.482 4.592 4.120 -0.017 0.000 0.302 72 V C -0.590 175.617 176.094 0.188 0.000 1.035 72 V CA -0.374 62.068 62.300 0.237 0.000 0.873 72 V CB 1.642 33.591 31.823 0.210 0.000 0.992 72 V HN 1.002 nan 8.190 nan 0.000 0.428 73 H N 3.100 122.239 119.070 0.115 0.000 2.589 73 H HA 0.566 5.112 4.556 -0.017 0.000 0.335 73 H C -0.691 174.714 175.328 0.127 0.000 1.019 73 H CA -0.430 55.706 56.048 0.147 0.000 1.213 73 H CB 1.239 31.142 29.762 0.236 0.000 1.472 73 H HN 0.725 nan 8.280 nan 0.000 0.508 74 E N 4.118 124.436 120.200 0.197 0.000 2.199 74 E HA 0.167 4.507 4.350 -0.017 0.000 0.265 74 E C -1.179 175.594 176.600 0.289 0.000 0.882 74 E CA -0.960 55.549 56.400 0.182 0.000 0.759 74 E CB 2.502 32.206 29.700 0.007 0.000 1.148 74 E HN 0.417 nan 8.360 nan 0.000 0.412 75 Q N 2.106 122.092 119.800 0.310 0.000 2.285 75 Q HA 0.306 4.636 4.340 -0.017 0.000 0.269 75 Q C -1.738 174.374 176.000 0.186 0.000 1.030 75 Q CA -0.661 55.320 55.803 0.297 0.000 0.788 75 Q CB 1.934 30.863 28.738 0.318 0.000 1.266 75 Q HN 0.369 nan 8.270 nan 0.000 0.438 76 V N 3.666 123.673 119.914 0.156 0.000 2.498 76 V HA 0.958 5.068 4.120 -0.017 0.000 0.279 76 V C 0.679 176.827 176.094 0.090 0.000 1.048 76 V CA 0.751 63.122 62.300 0.118 0.000 0.967 76 V CB 0.731 32.613 31.823 0.098 0.000 0.988 76 V HN 0.922 nan 8.190 nan 0.000 0.473 77 G N 3.497 112.343 108.800 0.076 0.000 2.336 77 G HA2 0.529 4.479 3.960 -0.017 0.000 0.286 77 G HA3 0.529 4.479 3.960 -0.017 0.000 0.286 77 G C -0.684 174.242 174.900 0.044 0.000 1.269 77 G CA 0.052 45.174 45.100 0.037 0.000 0.873 77 G HN 0.872 nan 8.290 nan 0.000 0.494 78 T N -2.182 112.373 114.554 0.002 0.000 2.887 78 T HA 0.607 4.948 4.350 -0.017 0.000 0.288 78 T C -0.630 174.052 174.700 -0.031 0.000 1.021 78 T CA -0.592 61.549 62.100 0.068 0.000 1.000 78 T CB 1.799 70.715 68.868 0.081 0.000 1.034 78 T HN 0.433 nan 8.240 nan 0.000 0.467 79 F N 2.856 122.836 119.950 0.051 0.000 2.668 79 F HA 0.228 4.744 4.527 -0.018 0.000 0.365 79 F C 1.607 177.411 175.800 0.007 0.000 1.165 79 F CA -0.380 57.635 58.000 0.025 0.000 1.344 79 F CB -0.978 38.042 39.000 0.032 0.000 1.658 79 F HN 0.727 nan 8.300 nan 0.000 0.620 80 T N -3.166 111.426 114.554 0.064 0.000 2.912 80 T HA 0.269 4.609 4.350 -0.017 0.000 0.280 80 T C 0.468 175.180 174.700 0.020 0.000 0.989 80 T CA -0.973 61.153 62.100 0.043 0.000 0.995 80 T CB 1.260 70.144 68.868 0.027 0.000 1.077 80 T HN 0.177 nan 8.240 nan 0.000 0.531 81 N N 1.064 119.779 118.700 0.025 0.000 2.714 81 N HA -0.181 4.549 4.740 -0.017 0.000 0.253 81 N C -0.673 174.900 175.510 0.105 0.000 1.024 81 N CA 0.432 53.523 53.050 0.069 0.000 0.726 81 N CB -1.189 37.347 38.487 0.081 0.000 0.908 81 N HN 0.761 nan 8.380 nan 0.000 0.542 82 Q N 0.454 120.234 119.800 -0.034 0.000 2.288 82 Q HA 0.258 4.588 4.340 -0.017 0.000 0.254 82 Q C -0.547 175.265 176.000 -0.314 0.000 0.932 82 Q CA 0.009 55.773 55.803 -0.065 0.000 0.902 82 Q CB 0.714 29.411 28.738 -0.069 0.000 1.203 82 Q HN 0.462 nan 8.270 nan 0.000 0.415 83 H N 1.923 120.944 119.070 -0.081 0.000 2.538 83 H HA 0.204 4.750 4.556 -0.017 0.000 0.239 83 H C -0.048 175.217 175.328 -0.105 0.000 1.401 83 H CA -0.074 55.924 56.048 -0.084 0.000 1.499 83 H CB 0.261 29.973 29.762 -0.083 0.000 1.624 83 H HN 0.496 nan 8.280 nan 0.000 0.524 84 L N 0.080 121.258 121.223 -0.075 0.000 2.592 84 L HA 0.223 4.553 4.340 -0.017 0.000 0.227 84 L C 0.297 177.107 176.870 -0.101 0.000 1.127 84 L CA 0.287 55.057 54.840 -0.116 0.000 0.884 84 L CB -0.083 41.881 42.059 -0.159 0.000 1.065 84 L HN 0.409 nan 8.230 nan 0.000 0.457 85 N N -0.349 118.312 118.700 -0.065 0.000 2.458 85 N HA 0.524 5.254 4.740 -0.017 0.000 0.271 85 N C 0.638 176.128 175.510 -0.033 0.000 1.210 85 N CA 0.083 53.102 53.050 -0.053 0.000 0.978 85 N CB 0.920 39.380 38.487 -0.045 0.000 1.206 85 N HN 0.062 nan 8.380 nan 0.000 0.536 86 G N -1.172 107.614 108.800 -0.024 0.000 2.601 86 G HA2 -0.420 3.530 3.960 -0.017 0.000 0.261 86 G HA3 -0.420 3.530 3.960 -0.017 0.000 0.261 86 G C 0.737 175.634 174.900 -0.004 0.000 1.289 86 G CA 0.632 45.726 45.100 -0.010 0.000 0.920 86 G HN 0.939 nan 8.290 nan 0.000 0.571 87 H N -1.106 117.970 119.070 0.011 0.000 2.265 87 H HA 0.504 5.050 4.556 -0.017 0.000 0.295 87 H C 1.866 177.226 175.328 0.054 0.000 1.084 87 H CA 3.390 59.460 56.048 0.036 0.000 1.261 87 H CB -0.266 29.525 29.762 0.048 0.000 1.360 87 H HN 2.326 nan 8.280 nan 0.000 0.487 88 A N -0.814 122.026 122.820 0.034 0.000 2.469 88 A HA 0.687 4.997 4.320 -0.017 0.000 0.299 88 A C 0.769 178.299 177.584 -0.089 0.000 1.098 88 A CA -0.214 51.827 52.037 0.007 0.000 0.737 88 A CB 1.196 20.240 19.000 0.073 0.000 1.312 88 A HN 1.245 nan 8.150 nan 0.000 0.414 89 G N -0.474 108.216 108.800 -0.185 0.000 2.412 89 G HA2 0.671 4.621 3.960 -0.017 0.000 0.318 89 G HA3 0.671 4.621 3.960 -0.017 0.000 0.318 89 G C -0.521 174.261 174.900 -0.197 0.000 1.146 89 G CA -0.309 44.676 45.100 -0.191 0.000 0.882 89 G HN 1.608 nan 8.290 nan 0.000 0.501 90 L N -1.226 119.922 121.223 -0.126 0.000 2.465 90 L HA 0.796 5.126 4.340 -0.017 0.000 0.257 90 L C -1.326 175.506 176.870 -0.064 0.000 0.988 90 L CA -1.230 53.537 54.840 -0.122 0.000 0.827 90 L CB 2.297 44.282 42.059 -0.123 0.000 1.397 90 L HN 0.375 nan 8.230 nan 0.000 0.410 91 I N 3.045 123.558 120.570 -0.094 0.000 2.420 91 I HA 0.316 4.476 4.170 -0.017 0.000 0.282 91 I C -1.052 175.005 176.117 -0.100 0.000 1.019 91 I CA -0.399 60.856 61.300 -0.076 0.000 1.130 91 I CB 1.903 39.824 38.000 -0.131 0.000 1.262 91 I HN 0.445 nan 8.210 nan 0.000 0.454 92 L N 8.066 129.257 121.223 -0.053 0.000 2.287 92 L HA 0.476 4.806 4.340 -0.017 0.000 0.280 92 L C -0.652 176.164 176.870 -0.090 0.000 1.055 92 L CA 0.206 54.989 54.840 -0.094 0.000 0.863 92 L CB -0.197 41.790 42.059 -0.121 0.000 1.245 92 L HN 0.475 nan 8.230 nan 0.000 0.432 93 N N 5.674 124.303 118.700 -0.118 0.000 2.725 93 N HA 0.257 4.987 4.740 -0.017 0.000 0.248 93 N C -2.779 172.650 175.510 -0.135 0.000 1.402 93 N CA -1.109 51.876 53.050 -0.108 0.000 0.766 93 N CB 1.415 39.844 38.487 -0.096 0.000 1.223 93 N HN 0.301 nan 8.380 nan 0.000 0.515 94 P HA 0.035 nan 4.420 nan 0.000 0.262 94 P C 0.359 177.549 177.300 -0.184 0.000 1.182 94 P CA 0.316 63.306 63.100 -0.184 0.000 0.761 94 P CB 0.451 32.049 31.700 -0.169 0.000 0.795 95 R N -0.622 119.728 120.500 -0.249 0.000 3.840 95 R HA -0.192 4.138 4.340 -0.017 0.000 0.464 95 R C 0.564 176.791 176.300 -0.122 0.000 0.986 95 R CA 1.219 57.172 56.100 -0.244 0.000 1.305 95 R CB -2.397 27.788 30.300 -0.193 0.000 1.950 95 R HN 0.616 nan 8.270 nan 0.000 0.526 96 A N 0.329 123.088 122.820 -0.101 0.000 3.891 96 A HA 0.696 5.006 4.320 -0.017 0.000 0.173 96 A C -1.005 176.542 177.584 -0.062 0.000 0.735 96 A CA -0.473 51.538 52.037 -0.044 0.000 0.892 96 A CB 0.218 19.194 19.000 -0.040 0.000 1.601 96 A HN 0.046 nan 8.150 nan 0.000 0.796 97 L N 1.674 122.842 121.223 -0.091 0.000 2.325 97 L HA 0.531 4.861 4.340 -0.017 0.000 0.284 97 L C -1.387 175.365 176.870 -0.197 0.000 1.089 97 L CA 0.311 55.059 54.840 -0.153 0.000 0.836 97 L CB -0.053 41.853 42.059 -0.255 0.000 1.184 97 L HN 0.488 nan 8.230 nan 0.000 0.444 98 D N 5.144 125.430 120.400 -0.190 0.000 2.421 98 D HA 0.454 5.084 4.640 -0.017 0.000 0.254 98 D C -1.320 174.850 176.300 -0.216 0.000 1.238 98 D CA -0.055 53.823 54.000 -0.203 0.000 0.919 98 D CB 0.782 41.450 40.800 -0.219 0.000 1.152 98 D HN 0.435 nan 8.370 nan 0.000 0.552 99 L N 2.932 124.035 121.223 -0.199 0.000 2.381 99 L HA 0.640 4.970 4.340 -0.017 0.000 0.268 99 L C -0.074 176.690 176.870 -0.178 0.000 0.997 99 L CA -0.994 53.740 54.840 -0.177 0.000 0.818 99 L CB 1.999 43.966 42.059 -0.153 0.000 1.310 99 L HN 0.028 nan 8.230 nan 0.000 0.416 100 R N 3.632 124.018 120.500 -0.191 0.000 2.480 100 R HA 0.713 5.043 4.340 -0.017 0.000 0.306 100 R C -1.341 174.671 176.300 -0.480 0.000 0.958 100 R CA -0.643 55.282 56.100 -0.293 0.000 0.861 100 R CB 1.778 31.950 30.300 -0.214 0.000 1.171 100 R HN 0.503 nan 8.270 nan 0.000 0.445 101 L N 3.154 124.022 121.223 -0.592 0.000 2.362 101 L HA 0.562 4.892 4.340 -0.017 0.000 0.275 101 L C -0.684 175.786 176.870 -0.667 0.000 0.998 101 L CA -0.776 53.748 54.840 -0.527 0.000 0.820 101 L CB 1.340 43.124 42.059 -0.458 0.000 1.270 101 L HN 0.364 nan 8.230 nan 0.000 0.415 102 F N 3.558 123.572 119.950 0.108 0.000 2.300 102 F HA 0.362 4.879 4.527 -0.017 0.000 0.364 102 F C 0.999 176.879 175.800 0.133 0.000 1.090 102 F CA -0.626 57.424 58.000 0.084 0.000 1.200 102 F CB 0.390 39.447 39.000 0.094 0.000 1.493 102 F HN 0.387 nan 8.300 nan 0.000 0.518 103 L N 1.023 122.242 121.223 -0.007 0.000 2.362 103 L HA -0.136 4.194 4.340 -0.017 0.000 0.219 103 L C 1.647 178.597 176.870 0.133 0.000 1.134 103 L CA 0.498 55.211 54.840 -0.212 0.000 0.807 103 L CB -0.294 41.532 42.059 -0.388 0.000 0.927 103 L HN 0.457 nan 8.230 nan 0.000 0.447 104 N N -0.118 118.707 118.700 0.209 0.000 2.443 104 N HA -0.150 4.580 4.740 -0.017 0.000 0.184 104 N C 1.606 177.363 175.510 0.412 0.000 1.037 104 N CA 0.810 54.015 53.050 0.258 0.000 0.896 104 N CB -0.055 38.547 38.487 0.191 0.000 0.959 104 N HN 0.392 nan 8.380 nan 0.000 0.442 105 Q N -1.007 119.075 119.800 0.469 0.000 2.425 105 Q HA 0.017 4.347 4.340 -0.017 0.000 0.204 105 Q C -0.267 175.857 176.000 0.206 0.000 0.933 105 Q CA 0.182 56.237 55.803 0.420 0.000 0.939 105 Q CB -0.028 28.917 28.738 0.344 0.000 1.044 105 Q HN 0.344 nan 8.270 nan 0.000 0.513 106 W N 0.403 121.692 121.300 -0.019 0.000 2.335 106 W HA 0.445 5.095 4.660 -0.016 0.000 0.306 106 W C 0.801 177.229 176.519 -0.153 0.000 1.216 106 W CA -0.305 57.003 57.345 -0.062 0.000 1.237 106 W CB 0.749 30.198 29.460 -0.018 0.000 1.243 106 W HN 0.004 nan 8.180 nan 0.000 0.493 107 A N 2.285 125.067 122.820 -0.063 0.000 1.988 107 A HA 0.340 4.650 4.320 -0.017 0.000 0.198 107 A C 0.558 178.186 177.584 0.073 0.000 1.507 107 A CA 0.745 52.707 52.037 -0.124 0.000 0.901 107 A CB -0.226 18.554 19.000 -0.366 0.000 1.007 107 A HN 0.401 nan 8.150 nan 0.000 0.502 108 S N -1.219 114.568 115.700 0.145 0.000 2.595 108 S HA 0.754 5.215 4.470 -0.017 0.000 0.281 108 S C -1.159 173.562 174.600 0.202 0.000 1.117 108 S CA -0.552 57.734 58.200 0.145 0.000 0.873 108 S CB 1.870 65.183 63.200 0.189 0.000 1.108 108 S HN 0.636 nan 8.310 nan 0.000 0.477 109 V N 1.647 121.532 119.914 -0.049 0.000 2.808 109 V HA 0.668 4.778 4.120 -0.017 0.000 0.308 109 V C -1.655 174.249 176.094 -0.316 0.000 1.099 109 V CA -0.570 61.654 62.300 -0.127 0.000 0.920 109 V CB 1.349 33.034 31.823 -0.230 0.000 1.014 109 V HN 0.911 nan 8.190 nan 0.000 0.425 110 F N 1.587 121.525 119.950 -0.020 0.000 2.576 110 F HA 0.597 5.114 4.527 -0.015 0.000 0.313 110 F C -0.196 175.626 175.800 0.036 0.000 1.078 110 F CA -0.730 57.297 58.000 0.044 0.000 0.921 110 F CB 1.845 40.897 39.000 0.086 0.000 1.232 110 F HN 0.674 nan 8.300 nan 0.000 0.459 111 H N 2.951 122.143 119.070 0.204 0.000 2.489 111 H HA 0.692 5.239 4.556 -0.015 0.000 0.322 111 H C -1.191 174.333 175.328 0.328 0.000 1.091 111 H CA -0.446 55.702 56.048 0.168 0.000 1.291 111 H CB 0.796 30.609 29.762 0.086 0.000 1.436 111 H HN 0.532 nan 8.280 nan 0.000 0.480 112 I N 5.186 125.617 120.570 -0.231 0.000 2.436 112 I HA 0.253 4.413 4.170 -0.017 0.000 0.289 112 I C -0.572 175.381 176.117 -0.275 0.000 1.010 112 I CA -0.829 60.377 61.300 -0.157 0.000 1.098 112 I CB 1.665 39.664 38.000 -0.002 0.000 1.266 112 I HN 0.530 nan 8.210 nan 0.000 0.434 113 K N 7.746 128.119 120.400 -0.045 0.000 2.559 113 K HA 0.397 4.707 4.320 -0.017 0.000 0.249 113 K C -1.007 175.720 176.600 0.212 0.000 0.958 113 K CA -0.421 55.934 56.287 0.113 0.000 0.901 113 K CB 1.141 33.743 32.500 0.171 0.000 1.124 113 K HN 0.724 nan 8.250 nan 0.000 0.437 114 E N 2.886 123.199 120.200 0.187 0.000 2.343 114 E HA 0.346 4.686 4.350 -0.017 0.000 0.270 114 E C -0.937 175.763 176.600 0.168 0.000 0.895 114 E CA -1.189 55.331 56.400 0.200 0.000 0.767 114 E CB 1.125 30.959 29.700 0.223 0.000 1.248 114 E HN 0.297 nan 8.360 nan 0.000 0.440 115 N N 1.297 120.089 118.700 0.153 0.000 2.529 115 N HA 0.236 4.966 4.740 -0.017 0.000 0.278 115 N C -0.381 175.188 175.510 0.099 0.000 1.146 115 N CA 0.171 53.286 53.050 0.109 0.000 0.980 115 N CB 1.620 40.160 38.487 0.088 0.000 1.124 115 N HN 0.729 nan 8.380 nan 0.000 0.458 116 T N -3.244 111.352 114.554 0.070 0.000 2.804 116 T HA 0.595 4.935 4.350 -0.017 0.000 0.290 116 T C 0.968 175.679 174.700 0.019 0.000 1.099 116 T CA -0.504 61.626 62.100 0.049 0.000 1.011 116 T CB 1.143 70.046 68.868 0.057 0.000 1.291 116 T HN 0.269 nan 8.240 nan 0.000 0.523 117 A N 0.254 123.075 122.820 0.001 0.000 1.978 117 A HA 0.219 4.529 4.320 -0.017 0.000 0.220 117 A C 2.445 180.024 177.584 -0.009 0.000 1.170 117 A CA 1.982 54.013 52.037 -0.011 0.000 0.636 117 A CB -1.251 17.735 19.000 -0.023 0.000 0.810 117 A HN 1.309 nan 8.150 nan 0.000 0.448 118 R N -0.258 120.238 120.500 -0.007 0.000 2.426 118 R HA 0.471 4.801 4.340 -0.017 0.000 0.263 118 R C 1.179 177.479 176.300 0.001 0.000 0.961 118 R CA 1.273 57.367 56.100 -0.010 0.000 1.086 118 R CB -1.650 28.637 30.300 -0.022 0.000 1.186 118 R HN 2.190 nan 8.270 nan 0.000 0.537 119 G N 0.032 108.840 108.800 0.013 0.000 2.592 119 G HA2 -0.119 3.831 3.960 -0.017 0.000 0.684 119 G HA3 -0.119 3.831 3.960 -0.017 0.000 0.684 119 G C -0.492 174.434 174.900 0.043 0.000 1.291 119 G CA -0.274 44.840 45.100 0.024 0.000 0.891 119 G HN 1.083 nan 8.290 nan 0.000 0.544 120 E N 0.098 120.329 120.200 0.052 0.000 2.373 120 E HA 0.620 4.960 4.350 -0.017 0.000 0.267 120 E C -0.015 176.636 176.600 0.086 0.000 1.032 120 E CA -0.383 56.065 56.400 0.079 0.000 0.889 120 E CB 0.784 30.535 29.700 0.086 0.000 0.984 120 E HN 0.501 nan 8.360 nan 0.000 0.425 121 R N 2.940 123.517 120.500 0.129 0.000 2.621 121 R HA 0.310 4.640 4.340 -0.017 0.000 0.292 121 R C -0.698 175.727 176.300 0.209 0.000 0.969 121 R CA -0.789 55.416 56.100 0.176 0.000 0.887 121 R CB 2.005 32.447 30.300 0.237 0.000 1.180 121 R HN 0.713 nan 8.270 nan 0.000 0.450 122 Q N 0.910 120.836 119.800 0.211 0.000 2.337 122 Q HA 0.544 4.874 4.340 -0.017 0.000 0.266 122 Q C -0.633 175.564 176.000 0.329 0.000 1.023 122 Q CA -0.651 55.328 55.803 0.293 0.000 0.829 122 Q CB 2.636 31.578 28.738 0.341 0.000 1.306 122 Q HN 0.800 nan 8.270 nan 0.000 0.449 123 S N 1.222 117.133 115.700 0.353 0.000 2.596 123 S HA 0.716 5.176 4.470 -0.017 0.000 0.270 123 S C -0.932 173.826 174.600 0.263 0.000 1.155 123 S CA -0.797 57.504 58.200 0.168 0.000 0.827 123 S CB 1.108 63.936 63.200 -0.620 0.000 1.130 123 S HN 0.514 nan 8.310 nan 0.000 0.467 124 I N 1.296 121.921 120.570 0.092 0.000 2.418 124 I HA 0.411 4.571 4.170 -0.017 0.000 0.287 124 I C -0.646 175.317 176.117 -0.257 0.000 1.008 124 I CA -0.404 60.824 61.300 -0.121 0.000 1.104 124 I CB 1.939 39.779 38.000 -0.266 0.000 1.264 124 I HN 0.593 nan 8.210 nan 0.000 0.438 125 Q N 5.977 125.585 119.800 -0.320 0.000 2.340 125 Q HA 0.560 4.890 4.340 -0.017 0.000 0.268 125 Q C -1.533 174.177 176.000 -0.483 0.000 1.031 125 Q CA -0.683 54.938 55.803 -0.304 0.000 0.804 125 Q CB 2.882 31.569 28.738 -0.087 0.000 1.286 125 Q HN 0.414 nan 8.270 nan 0.000 0.448 126 F N 1.839 121.550 119.950 -0.398 0.000 2.469 126 F HA 0.581 5.098 4.527 -0.016 0.000 0.332 126 F C -0.423 174.916 175.800 -0.769 0.000 1.103 126 F CA -0.614 57.163 58.000 -0.373 0.000 0.979 126 F CB 1.032 39.801 39.000 -0.385 0.000 1.137 126 F HN 0.397 nan 8.300 nan 0.000 0.463 127 F N 0.506 120.460 119.950 0.007 0.000 2.577 127 F HA 0.372 4.888 4.527 -0.018 0.000 0.318 127 F C 0.178 175.894 175.800 -0.140 0.000 1.065 127 F CA -1.131 56.834 58.000 -0.060 0.000 0.929 127 F CB 1.119 40.143 39.000 0.040 0.000 1.237 127 F HN 0.326 nan 8.300 nan 0.000 0.468 128 D N -0.082 120.335 120.400 0.028 0.000 2.363 128 D HA 0.046 4.676 4.640 -0.017 0.000 0.240 128 D C 0.985 177.263 176.300 -0.037 0.000 1.236 128 D CA 0.295 54.265 54.000 -0.051 0.000 0.927 128 D CB 0.501 41.323 40.800 0.037 0.000 1.150 128 D HN 0.629 nan 8.370 nan 0.000 0.458 129 H N -0.305 118.827 119.070 0.103 0.000 2.521 129 H HA -0.066 4.481 4.556 -0.016 0.000 0.286 129 H C 1.196 176.566 175.328 0.069 0.000 1.034 129 H CA 0.829 56.931 56.048 0.090 0.000 1.278 129 H CB 0.406 30.219 29.762 0.085 0.000 1.386 129 H HN 0.164 nan 8.280 nan 0.000 0.567 130 Q N -0.752 119.143 119.800 0.159 0.000 2.424 130 Q HA 0.168 4.498 4.340 -0.017 0.000 0.204 130 Q C 1.536 177.581 176.000 0.075 0.000 0.933 130 Q CA 0.674 56.540 55.803 0.105 0.000 0.929 130 Q CB 0.731 29.524 28.738 0.092 0.000 1.037 130 Q HN 0.580 nan 8.270 nan 0.000 0.511 131 G N 0.035 108.887 108.800 0.087 0.000 2.157 131 G HA2 -0.196 3.754 3.960 -0.017 0.000 0.239 131 G HA3 -0.196 3.754 3.960 -0.017 0.000 0.239 131 G C -0.536 174.449 174.900 0.140 0.000 0.982 131 G CA 0.017 45.157 45.100 0.066 0.000 0.650 131 G HN 0.265 nan 8.290 nan 0.000 0.527 132 D N 0.772 121.268 120.400 0.160 0.000 2.264 132 D HA 0.612 5.242 4.640 -0.017 0.000 0.249 132 D C 0.894 177.317 176.300 0.206 0.000 1.070 132 D CA 0.620 54.721 54.000 0.169 0.000 0.912 132 D CB 1.334 42.183 40.800 0.082 0.000 1.193 132 D HN 0.654 nan 8.370 nan 0.000 0.427 133 A N 1.790 124.691 122.820 0.135 0.000 2.511 133 A HA 0.157 4.467 4.320 -0.017 0.000 0.242 133 A C 1.014 178.459 177.584 -0.232 0.000 1.069 133 A CA 0.144 52.045 52.037 -0.226 0.000 0.763 133 A CB 0.112 19.008 19.000 -0.175 0.000 1.001 133 A HN 0.677 nan 8.150 nan 0.000 0.498 134 L N 0.943 121.919 121.223 -0.411 0.000 2.347 134 L HA 0.371 4.701 4.340 -0.017 0.000 0.196 134 L C -0.030 176.669 176.870 -0.285 0.000 1.072 134 L CA 0.443 55.026 54.840 -0.429 0.000 0.817 134 L CB 0.094 41.594 42.059 -0.931 0.000 1.029 134 L HN 0.605 nan 8.230 nan 0.000 0.478 135 L N -0.362 120.710 121.223 -0.251 0.000 2.545 135 L HA 0.414 4.744 4.340 -0.017 0.000 0.258 135 L C -1.659 175.264 176.870 0.088 0.000 0.942 135 L CA -0.347 54.490 54.840 -0.005 0.000 0.855 135 L CB 1.970 44.082 42.059 0.089 0.000 1.374 135 L HN -0.083 nan 8.230 nan 0.000 0.411 136 K N 3.617 124.101 120.400 0.140 0.000 2.345 136 K HA 0.770 5.080 4.320 -0.017 0.000 0.255 136 K C -1.559 175.167 176.600 0.211 0.000 0.934 136 K CA -0.836 55.510 56.287 0.098 0.000 0.801 136 K CB 2.590 35.130 32.500 0.067 0.000 1.137 136 K HN 0.339 nan 8.250 nan 0.000 0.424 137 V N 4.088 124.102 119.914 0.167 0.000 2.350 137 V HA 0.307 4.417 4.120 -0.017 0.000 0.285 137 V C -1.114 175.122 176.094 0.237 0.000 1.014 137 V CA -0.838 61.662 62.300 0.333 0.000 0.831 137 V CB 0.246 32.322 31.823 0.423 0.000 1.000 137 V HN 0.611 nan 8.190 nan 0.000 0.433 138 Y N 2.481 122.956 120.300 0.293 0.000 2.342 138 Y HA 0.681 5.222 4.550 -0.016 0.000 0.334 138 Y C 0.769 176.665 175.900 -0.007 0.000 1.067 138 Y CA -0.489 57.715 58.100 0.174 0.000 1.128 138 Y CB 1.599 40.123 38.460 0.108 0.000 1.200 138 Y HN 0.712 nan 8.280 nan 0.000 0.464 139 A N 2.076 124.761 122.820 -0.224 0.000 2.407 139 A HA 0.501 4.811 4.320 -0.017 0.000 0.248 139 A C 0.424 177.911 177.584 -0.161 0.000 1.082 139 A CA 0.132 51.858 52.037 -0.519 0.000 0.785 139 A CB -0.077 18.248 19.000 -1.124 0.000 1.020 139 A HN 0.778 nan 8.150 nan 0.000 0.489 140 T N -1.602 112.876 114.554 -0.127 0.000 2.841 140 T HA 0.442 4.782 4.350 -0.017 0.000 0.276 140 T C 0.119 174.774 174.700 -0.074 0.000 1.003 140 T CA -0.307 61.759 62.100 -0.056 0.000 0.995 140 T CB 0.930 69.794 68.868 -0.006 0.000 1.260 140 T HN 0.387 nan 8.240 nan 0.000 0.581 141 D N 0.077 120.452 120.400 -0.041 0.000 2.350 141 D HA -0.000 4.630 4.640 -0.017 0.000 0.216 141 D C 1.169 177.453 176.300 -0.026 0.000 0.968 141 D CA 0.959 54.938 54.000 -0.035 0.000 0.894 141 D CB -0.284 40.504 40.800 -0.020 0.000 0.909 141 D HN 0.617 nan 8.370 nan 0.000 0.520 142 N N -1.117 117.572 118.700 -0.019 0.000 2.220 142 N HA 0.013 4.743 4.740 -0.017 0.000 0.195 142 N C -0.061 175.450 175.510 0.001 0.000 1.123 142 N CA 0.008 53.056 53.050 -0.002 0.000 0.874 142 N CB 0.639 39.134 38.487 0.014 0.000 0.995 142 N HN -0.143 nan 8.380 nan 0.000 0.498 143 T N 1.121 115.659 114.554 -0.026 0.000 2.946 143 T HA -0.097 4.243 4.350 -0.017 0.000 0.311 143 T C -0.048 174.652 174.700 -0.000 0.000 1.063 143 T CA 0.286 62.373 62.100 -0.021 0.000 1.139 143 T CB 0.528 69.305 68.868 -0.151 0.000 0.994 143 T HN 0.062 nan 8.240 nan 0.000 0.547 144 D N 3.251 123.685 120.400 0.057 0.000 2.359 144 D HA 0.036 4.666 4.640 -0.017 0.000 0.250 144 D C 0.961 177.321 176.300 0.101 0.000 1.264 144 D CA -0.368 53.673 54.000 0.068 0.000 0.911 144 D CB 0.388 41.238 40.800 0.083 0.000 1.056 144 D HN 0.260 nan 8.370 nan 0.000 0.499 145 M N 2.886 122.521 119.600 0.058 0.000 2.319 145 M HA -0.012 4.458 4.480 -0.017 0.000 0.265 145 M C 1.968 178.348 176.300 0.133 0.000 1.068 145 M CA 0.464 55.814 55.300 0.084 0.000 1.118 145 M CB -1.201 31.403 32.600 0.007 0.000 1.395 145 M HN 0.483 nan 8.290 nan 0.000 0.435 146 A N 0.538 123.409 122.820 0.084 0.000 1.877 146 A HA -0.021 4.289 4.320 -0.017 0.000 0.216 146 A C 2.450 180.079 177.584 0.075 0.000 1.186 146 A CA 2.179 54.254 52.037 0.064 0.000 0.620 146 A CB -0.899 18.123 19.000 0.038 0.000 0.822 146 A HN 0.450 nan 8.150 nan 0.000 0.443 147 A N -1.418 121.460 122.820 0.096 0.000 1.930 147 A HA -0.160 4.150 4.320 -0.017 0.000 0.217 147 A C 2.101 179.760 177.584 0.126 0.000 1.175 147 A CA 1.326 53.418 52.037 0.091 0.000 0.627 147 A CB -0.876 18.183 19.000 0.099 0.000 0.815 147 A HN 0.856 nan 8.150 nan 0.000 0.443 148 W N 0.876 122.165 121.300 -0.019 0.000 2.335 148 W HA -0.183 4.468 4.660 -0.015 0.000 0.311 148 W C 2.447 178.917 176.519 -0.081 0.000 1.213 148 W CA 2.153 59.477 57.345 -0.036 0.000 1.274 148 W CB -0.552 28.896 29.460 -0.019 0.000 1.148 148 W HN 0.411 nan 8.180 nan 0.000 0.498 149 S N 0.264 116.043 115.700 0.132 0.000 2.382 149 S HA -0.273 4.187 4.470 -0.017 0.000 0.228 149 S C 1.823 176.354 174.600 -0.115 0.000 1.027 149 S CA 1.882 60.066 58.200 -0.027 0.000 0.991 149 S CB -0.556 62.658 63.200 0.024 0.000 0.823 149 S HN 0.472 nan 8.310 nan 0.000 0.469 150 E N 0.257 120.415 120.200 -0.070 0.000 2.077 150 E HA -0.132 4.208 4.350 -0.017 0.000 0.193 150 E C 2.173 178.687 176.600 -0.143 0.000 0.989 150 E CA 1.146 57.489 56.400 -0.095 0.000 0.800 150 E CB -0.303 29.364 29.700 -0.055 0.000 0.746 150 E HN 0.615 nan 8.360 nan 0.000 0.452 151 L N 0.623 121.764 121.223 -0.137 0.000 2.017 151 L HA -0.196 4.134 4.340 -0.017 0.000 0.208 151 L C 2.345 179.121 176.870 -0.157 0.000 1.073 151 L CA 1.159 55.929 54.840 -0.117 0.000 0.745 151 L CB -0.156 41.827 42.059 -0.126 0.000 0.894 151 L HN 0.255 nan 8.230 nan 0.000 0.432 152 L N -0.335 120.697 121.223 -0.319 0.000 2.046 152 L HA -0.198 4.132 4.340 -0.017 0.000 0.208 152 L C 2.798 179.522 176.870 -0.244 0.000 1.077 152 L CA 1.147 55.773 54.840 -0.358 0.000 0.747 152 L CB -0.858 40.847 42.059 -0.590 0.000 0.896 152 L HN 0.357 nan 8.230 nan 0.000 0.432 153 A N -0.050 122.635 122.820 -0.225 0.000 2.015 153 A HA -0.214 4.096 4.320 -0.017 0.000 0.219 153 A C 2.431 179.896 177.584 -0.199 0.000 1.163 153 A CA 1.482 53.409 52.037 -0.185 0.000 0.646 153 A CB -0.526 18.382 19.000 -0.154 0.000 0.806 153 A HN 0.360 nan 8.150 nan 0.000 0.448 154 R N -2.037 118.287 120.500 -0.293 0.000 2.115 154 R HA -0.044 4.286 4.340 -0.017 0.000 0.226 154 R C 0.811 176.763 176.300 -0.580 0.000 1.100 154 R CA 1.669 57.457 56.100 -0.519 0.000 0.980 154 R CB -0.145 29.675 30.300 -0.800 0.000 0.875 154 R HN 0.485 nan 8.270 nan 0.000 0.445 155 F N -0.482 119.441 119.950 -0.044 0.000 2.752 155 F HA 0.343 4.860 4.527 -0.017 0.000 0.310 155 F C 0.549 176.356 175.800 0.011 0.000 1.097 155 F CA -0.641 57.386 58.000 0.045 0.000 1.238 155 F CB 0.373 39.361 39.000 -0.019 0.000 1.061 155 F HN -0.179 nan 8.300 nan 0.000 0.591 156 I N 0.789 121.385 120.570 0.044 0.000 2.648 156 I HA 0.072 4.232 4.170 -0.017 0.000 0.284 156 I C 0.668 176.697 176.117 -0.147 0.000 1.153 156 I CA 0.585 61.863 61.300 -0.036 0.000 1.426 156 I CB 0.872 38.839 38.000 -0.055 0.000 1.381 156 I HN -0.036 nan 8.210 nan 0.000 0.571 157 T N 2.943 117.357 114.554 -0.234 0.000 2.893 157 T HA 0.249 4.589 4.350 -0.017 0.000 0.291 157 T C 0.259 174.880 174.700 -0.133 0.000 1.028 157 T CA -0.605 61.301 62.100 -0.323 0.000 0.995 157 T CB 1.419 69.874 68.868 -0.688 0.000 1.051 157 T HN 0.568 nan 8.240 nan 0.000 0.470 158 D N 1.434 121.778 120.400 -0.094 0.000 2.347 158 D HA 0.081 4.711 4.640 -0.017 0.000 0.213 158 D C 0.260 176.510 176.300 -0.085 0.000 0.985 158 D CA 0.605 54.571 54.000 -0.057 0.000 0.879 158 D CB 0.326 41.105 40.800 -0.034 0.000 0.919 158 D HN 0.526 nan 8.370 nan 0.000 0.526 159 E N 1.166 121.309 120.200 -0.095 0.000 2.129 159 E HA 0.094 4.434 4.350 -0.017 0.000 0.283 159 E C -0.417 176.137 176.600 -0.077 0.000 1.080 159 E CA -0.164 56.194 56.400 -0.069 0.000 0.867 159 E CB 0.715 30.391 29.700 -0.039 0.000 1.056 159 E HN -0.018 nan 8.360 nan 0.000 0.404 160 N N 3.057 121.711 118.700 -0.078 0.000 2.955 160 N HA 0.016 4.746 4.740 -0.017 0.000 0.242 160 N C -0.859 174.722 175.510 0.118 0.000 1.123 160 N CA -0.240 52.762 53.050 -0.081 0.000 0.949 160 N CB 0.407 38.712 38.487 -0.304 0.000 1.214 160 N HN 0.310 nan 8.380 nan 0.000 0.504 161 T N 0.241 114.881 114.554 0.143 0.000 2.898 161 T HA 0.400 4.740 4.350 -0.017 0.000 0.301 161 T C -2.287 172.571 174.700 0.264 0.000 1.049 161 T CA -1.409 60.795 62.100 0.174 0.000 1.095 161 T CB 0.592 69.520 68.868 0.101 0.000 0.976 161 T HN 0.191 nan 8.240 nan 0.000 0.539 162 P HA 0.110 nan 4.420 nan 0.000 0.265 162 P C 0.448 177.746 177.300 -0.004 0.000 1.187 162 P CA -0.351 62.761 63.100 0.021 0.000 0.766 162 P CB 0.291 31.991 31.700 0.001 0.000 0.820 163 L N 1.986 123.136 121.223 -0.122 0.000 2.156 163 L HA -0.070 4.260 4.340 -0.017 0.000 0.208 163 L C 0.899 177.770 176.870 0.003 0.000 1.095 163 L CA 1.093 55.909 54.840 -0.040 0.000 0.770 163 L CB -1.345 40.648 42.059 -0.110 0.000 0.914 163 L HN 0.526 nan 8.230 nan 0.000 0.439 164 E N 0.408 120.593 120.200 -0.025 0.000 2.228 164 E HA -0.233 4.107 4.350 -0.017 0.000 0.213 164 E C -0.308 176.311 176.600 0.033 0.000 1.282 164 E CA -0.071 56.332 56.400 0.006 0.000 0.707 164 E CB -1.813 27.904 29.700 0.029 0.000 1.150 164 E HN 0.381 nan 8.360 nan 0.000 0.362 165 L N 0.472 121.703 121.223 0.013 0.000 2.467 165 L HA 0.172 4.502 4.340 -0.017 0.000 0.270 165 L C 0.935 177.830 176.870 0.041 0.000 1.205 165 L CA 0.486 55.349 54.840 0.038 0.000 0.828 165 L CB 0.268 42.332 42.059 0.008 0.000 1.101 165 L HN 0.029 nan 8.230 nan 0.000 0.479 166 K N 1.332 121.770 120.400 0.063 0.000 2.435 166 K HA 0.619 4.929 4.320 -0.017 0.000 0.251 166 K C -0.635 175.996 176.600 0.051 0.000 0.954 166 K CA -0.721 55.595 56.287 0.049 0.000 0.820 166 K CB 2.043 34.570 32.500 0.045 0.000 1.292 166 K HN 0.612 nan 8.250 nan 0.000 0.436 167 A N 1.175 124.017 122.820 0.037 0.000 2.406 167 A HA 0.215 4.525 4.320 -0.017 0.000 0.243 167 A C 0.604 178.215 177.584 0.045 0.000 1.082 167 A CA -0.274 51.786 52.037 0.038 0.000 0.786 167 A CB 0.324 19.341 19.000 0.028 0.000 1.029 167 A HN 0.497 nan 8.150 nan 0.000 0.495 177 A N 0.920 123.745 122.820 0.008 0.000 2.332 177 A HA 0.622 4.932 4.320 -0.017 0.000 0.258 177 A C 0.134 177.721 177.584 0.005 0.000 1.087 177 A CA 0.307 52.361 52.037 0.029 0.000 0.802 177 A CB 0.510 19.523 19.000 0.023 0.000 1.042 177 A HN 1.149 nan 8.150 nan 0.000 0.489 178 D N 0.194 120.603 120.400 0.014 0.000 2.232 178 D HA 0.499 5.130 4.640 -0.017 0.000 0.242 178 D C 0.734 177.018 176.300 -0.027 0.000 1.093 178 D CA 0.137 54.137 54.000 0.000 0.000 0.845 178 D CB 1.465 42.275 40.800 0.016 0.000 1.124 178 D HN 0.440 nan 8.370 nan 0.000 0.467 179 A N 3.083 125.886 122.820 -0.028 0.000 1.930 179 A HA -0.117 4.193 4.320 -0.017 0.000 0.217 179 A C 2.038 179.599 177.584 -0.038 0.000 1.175 179 A CA 1.549 53.562 52.037 -0.039 0.000 0.627 179 A CB -0.868 18.113 19.000 -0.031 0.000 0.815 179 A HN 0.682 nan 8.150 nan 0.000 0.443 180 T N -0.397 114.143 114.554 -0.023 0.000 2.746 180 T HA -0.118 4.222 4.350 -0.017 0.000 0.267 180 T C 1.866 176.563 174.700 -0.004 0.000 1.039 180 T CA 1.624 63.715 62.100 -0.016 0.000 1.142 180 T CB -0.355 68.509 68.868 -0.006 0.000 0.866 180 T HN 0.156 nan 8.240 nan 0.000 0.444 181 V N 1.072 120.988 119.914 0.002 0.000 2.358 181 V HA -0.123 3.987 4.120 -0.017 0.000 0.246 181 V C 2.648 178.739 176.094 -0.005 0.000 1.047 181 V CA 1.193 63.510 62.300 0.028 0.000 1.035 181 V CB -0.575 31.293 31.823 0.075 0.000 0.658 181 V HN 0.305 nan 8.190 nan 0.000 0.452 182 V N 0.052 119.900 119.914 -0.110 0.000 2.295 182 V HA -0.318 3.792 4.120 -0.017 0.000 0.246 182 V C 2.434 178.568 176.094 0.066 0.000 1.049 182 V CA 2.465 64.669 62.300 -0.160 0.000 1.024 182 V CB -0.573 31.119 31.823 -0.217 0.000 0.648 182 V HN 0.693 nan 8.190 nan 0.000 0.447 183 E N -0.249 119.968 120.200 0.027 0.000 2.051 183 E HA -0.279 4.061 4.350 -0.017 0.000 0.192 183 E C 2.292 178.933 176.600 0.069 0.000 0.991 183 E CA 1.583 57.988 56.400 0.008 0.000 0.799 183 E CB -0.123 29.528 29.700 -0.082 0.000 0.748 183 E HN 0.667 nan 8.360 nan 0.000 0.449 184 Q N 0.042 119.876 119.800 0.057 0.000 2.084 184 Q HA -0.186 4.144 4.340 -0.017 0.000 0.202 184 Q C 2.096 178.170 176.000 0.124 0.000 0.978 184 Q CA 1.636 57.482 55.803 0.071 0.000 0.844 184 Q CB 0.011 28.780 28.738 0.052 0.000 0.898 184 Q HN 0.381 nan 8.270 nan 0.000 0.426 185 E N -0.309 119.980 120.200 0.149 0.000 2.150 185 E HA -0.176 4.164 4.350 -0.017 0.000 0.193 185 E C 1.591 178.345 176.600 0.257 0.000 0.985 185 E CA 0.510 57.017 56.400 0.178 0.000 0.814 185 E CB -0.144 29.665 29.700 0.181 0.000 0.752 185 E HN 0.449 nan 8.360 nan 0.000 0.466 186 W N 2.358 123.708 121.300 0.084 0.000 2.333 186 W HA -0.152 4.498 4.660 -0.017 0.000 0.316 186 W C 1.638 178.202 176.519 0.075 0.000 1.215 186 W CA 1.439 58.855 57.345 0.118 0.000 1.278 186 W CB -0.352 29.176 29.460 0.113 0.000 1.154 186 W HN -0.067 nan 8.180 nan 0.000 0.486 187 R N 0.129 120.864 120.500 0.392 0.000 2.193 187 R HA -0.059 4.271 4.340 -0.017 0.000 0.229 187 R C 2.187 178.596 176.300 0.182 0.000 1.110 187 R CA 1.249 57.492 56.100 0.238 0.000 0.988 187 R CB -0.610 29.749 30.300 0.097 0.000 0.871 187 R HN 0.136 nan 8.270 nan 0.000 0.458 188 A N 0.519 123.441 122.820 0.170 0.000 2.218 188 A HA 0.136 4.446 4.320 -0.017 0.000 0.209 188 A C 0.904 178.561 177.584 0.121 0.000 1.168 188 A CA -0.085 52.027 52.037 0.125 0.000 0.804 188 A CB -0.004 19.060 19.000 0.107 0.000 0.834 188 A HN 0.102 nan 8.150 nan 0.000 0.482 189 M N 0.166 119.851 119.600 0.142 0.000 2.250 189 M HA 0.093 4.563 4.480 -0.017 0.000 0.325 189 M C 1.206 177.568 176.300 0.104 0.000 1.084 189 M CA 0.963 56.331 55.300 0.114 0.000 1.161 189 M CB 0.530 33.189 32.600 0.098 0.000 1.481 189 M HN 0.357 nan 8.290 nan 0.000 0.449 190 T N -3.336 111.271 114.554 0.089 0.000 3.091 190 T HA 0.265 4.605 4.350 -0.017 0.000 0.277 190 T C -0.323 174.424 174.700 0.079 0.000 0.996 190 T CA -0.482 61.667 62.100 0.081 0.000 0.897 190 T CB 0.199 69.108 68.868 0.068 0.000 1.109 190 T HN 0.721 nan 8.240 nan 0.000 0.534 191 D N 0.828 121.279 120.400 0.084 0.000 2.787 191 D HA 0.098 4.729 4.640 -0.017 0.000 0.215 191 D C 1.205 177.549 176.300 0.074 0.000 1.246 191 D CA -0.276 53.781 54.000 0.094 0.000 0.798 191 D CB 2.620 43.499 40.800 0.131 0.000 1.649 191 D HN -0.015 nan 8.370 nan 0.000 0.507 192 V N 2.170 122.086 119.914 0.002 0.000 2.720 192 V HA -0.171 3.939 4.120 -0.017 0.000 0.256 192 V C 1.493 177.545 176.094 -0.070 0.000 1.082 192 V CA 1.614 63.861 62.300 -0.090 0.000 1.101 192 V CB -1.038 30.661 31.823 -0.208 0.000 0.693 192 V HN 0.546 nan 8.190 nan 0.000 0.479 193 H N 0.277 119.395 119.070 0.079 0.000 2.559 193 H HA 0.086 4.632 4.556 -0.017 0.000 0.273 193 H C 2.199 177.603 175.328 0.128 0.000 1.000 193 H CA 1.264 57.376 56.048 0.106 0.000 1.195 193 H CB -0.164 29.641 29.762 0.071 0.000 1.368 193 H HN 0.545 nan 8.280 nan 0.000 0.592 194 Q N -0.887 119.032 119.800 0.197 0.000 2.432 194 Q HA -0.031 4.299 4.340 -0.017 0.000 0.205 194 Q C 1.138 177.233 176.000 0.158 0.000 0.945 194 Q CA 0.214 56.111 55.803 0.157 0.000 0.924 194 Q CB 0.122 28.932 28.738 0.120 0.000 1.016 194 Q HN 0.420 nan 8.270 nan 0.000 0.503 195 F N 0.224 120.166 119.950 -0.013 0.000 2.186 195 F HA -0.169 4.348 4.527 -0.017 0.000 0.299 195 F C 1.644 177.430 175.800 -0.024 0.000 1.090 195 F CA 0.934 58.874 58.000 -0.099 0.000 1.307 195 F CB -0.214 38.671 39.000 -0.191 0.000 1.019 195 F HN 0.065 nan 8.300 nan 0.000 0.489 196 F N 0.594 120.473 119.950 -0.117 0.000 2.171 196 F HA -0.219 4.298 4.527 -0.016 0.000 0.300 196 F C 2.313 177.996 175.800 -0.194 0.000 1.090 196 F CA 2.151 60.033 58.000 -0.197 0.000 1.293 196 F CB -0.684 38.277 39.000 -0.065 0.000 1.013 196 F HN -0.130 nan 8.300 nan 0.000 0.486 197 T N 1.320 115.865 114.554 -0.015 0.000 2.821 197 T HA -0.203 4.137 4.350 -0.017 0.000 0.267 197 T C 2.070 176.670 174.700 -0.166 0.000 1.046 197 T CA 1.453 63.511 62.100 -0.070 0.000 1.139 197 T CB -0.512 68.380 68.868 0.039 0.000 0.871 197 T HN 0.363 nan 8.240 nan 0.000 0.454 198 L N 0.592 121.712 121.223 -0.171 0.000 2.017 198 L HA -0.052 4.278 4.340 -0.017 0.000 0.208 198 L C 2.221 178.962 176.870 -0.215 0.000 1.073 198 L CA 1.400 56.160 54.840 -0.133 0.000 0.745 198 L CB -0.313 41.680 42.059 -0.111 0.000 0.894 198 L HN 0.258 nan 8.230 nan 0.000 0.432 199 L N 0.301 121.219 121.223 -0.507 0.000 2.046 199 L HA -0.239 4.091 4.340 -0.017 0.000 0.208 199 L C 3.203 179.825 176.870 -0.414 0.000 1.077 199 L CA 1.820 56.346 54.840 -0.523 0.000 0.747 199 L CB -1.081 40.533 42.059 -0.741 0.000 0.896 199 L HN 0.297 nan 8.230 nan 0.000 0.432 200 K N 0.573 120.664 120.400 -0.514 0.000 2.057 200 K HA -0.209 4.101 4.320 -0.017 0.000 0.207 200 K C 2.135 178.588 176.600 -0.245 0.000 1.049 200 K CA 1.678 57.719 56.287 -0.411 0.000 0.931 200 K CB -0.877 31.360 32.500 -0.437 0.000 0.714 200 K HN 0.289 nan 8.250 nan 0.000 0.440 201 R N -0.523 119.848 120.500 -0.216 0.000 2.080 201 R HA -0.156 4.175 4.340 -0.017 0.000 0.236 201 R C 2.005 178.141 176.300 -0.274 0.000 1.137 201 R CA 2.144 58.110 56.100 -0.223 0.000 0.943 201 R CB -0.367 29.795 30.300 -0.230 0.000 0.846 201 R HN 0.752 nan 8.270 nan 0.000 0.431 202 H N -0.323 118.661 119.070 -0.145 0.000 2.547 202 H HA 0.125 4.671 4.556 -0.017 0.000 0.266 202 H C -0.077 175.173 175.328 -0.130 0.000 0.988 202 H CA 0.608 56.586 56.048 -0.117 0.000 1.147 202 H CB -0.131 29.568 29.762 -0.105 0.000 1.365 202 H HN 0.362 nan 8.280 nan 0.000 0.589 203 N N 0.854 119.501 118.700 -0.087 0.000 2.705 203 N HA -0.194 4.536 4.740 -0.017 0.000 0.255 203 N C -1.201 174.244 175.510 -0.108 0.000 1.008 203 N CA -0.138 52.846 53.050 -0.110 0.000 0.742 203 N CB -0.857 37.581 38.487 -0.082 0.000 0.906 203 N HN 0.306 nan 8.380 nan 0.000 0.541 204 L N 0.959 122.092 121.223 -0.152 0.000 2.346 204 L HA 0.438 4.768 4.340 -0.017 0.000 0.274 204 L C 1.157 177.886 176.870 -0.235 0.000 1.007 204 L CA -0.824 53.913 54.840 -0.172 0.000 0.818 204 L CB 1.798 43.752 42.059 -0.176 0.000 1.284 204 L HN 0.161 nan 8.230 nan 0.000 0.424 205 T N -1.650 112.775 114.554 -0.215 0.000 2.813 205 T HA 0.216 4.556 4.350 -0.017 0.000 0.297 205 T C 1.192 175.664 174.700 -0.380 0.000 1.036 205 T CA -0.423 61.532 62.100 -0.242 0.000 1.044 205 T CB 0.942 69.692 68.868 -0.196 0.000 0.993 205 T HN 0.568 nan 8.240 nan 0.000 0.535 206 R N 0.620 120.867 120.500 -0.422 0.000 2.083 206 R HA -0.160 4.170 4.340 -0.017 0.000 0.237 206 R C 2.810 178.314 176.300 -1.326 0.000 1.137 206 R CA 2.118 57.760 56.100 -0.763 0.000 0.951 206 R CB -0.443 29.589 30.300 -0.446 0.000 0.851 206 R HN 0.745 nan 8.270 nan 0.000 0.434 207 Q N 0.351 119.529 119.800 -1.037 0.000 2.124 207 Q HA -0.186 4.144 4.340 -0.017 0.000 0.202 207 Q C 2.201 177.875 176.000 -0.545 0.000 0.977 207 Q CA 1.335 56.592 55.803 -0.910 0.000 0.850 207 Q CB 0.018 28.380 28.738 -0.628 0.000 0.901 207 Q HN 0.429 nan 8.270 nan 0.000 0.429 208 Q N -0.019 119.546 119.800 -0.391 0.000 2.061 208 Q HA -0.192 4.138 4.340 -0.017 0.000 0.204 208 Q C 2.164 178.043 176.000 -0.202 0.000 0.984 208 Q CA 1.407 57.073 55.803 -0.229 0.000 0.846 208 Q CB -0.235 28.398 28.738 -0.175 0.000 0.902 208 Q HN 0.408 nan 8.270 nan 0.000 0.421 209 A N 0.605 123.273 122.820 -0.253 0.000 1.908 209 A HA -0.188 4.122 4.320 -0.017 0.000 0.218 209 A C 1.749 179.396 177.584 0.104 0.000 1.181 209 A CA 1.340 53.348 52.037 -0.049 0.000 0.627 209 A CB -0.735 18.280 19.000 0.024 0.000 0.818 209 A HN 0.308 nan 8.150 nan 0.000 0.445 210 F N 0.784 120.605 119.950 -0.216 0.000 2.171 210 F HA -0.123 4.394 4.527 -0.017 0.000 0.300 210 F C 2.209 177.748 175.800 -0.435 0.000 1.090 210 F CA 0.830 58.516 58.000 -0.522 0.000 1.293 210 F CB -1.125 36.998 39.000 -1.462 0.000 1.013 210 F HN 0.260 nan 8.300 nan 0.000 0.486 211 N N 0.311 118.941 118.700 -0.117 0.000 2.396 211 N HA -0.070 4.660 4.740 -0.017 0.000 0.180 211 N C 2.005 177.542 175.510 0.045 0.000 1.028 211 N CA 0.603 53.697 53.050 0.074 0.000 0.893 211 N CB -0.177 38.358 38.487 0.081 0.000 0.967 211 N HN 0.307 nan 8.380 nan 0.000 0.440 212 L N 0.474 121.698 121.223 0.001 0.000 2.127 212 L HA 0.024 4.354 4.340 -0.017 0.000 0.203 212 L C 1.131 177.980 176.870 -0.034 0.000 1.080 212 L CA 0.306 55.139 54.840 -0.013 0.000 0.768 212 L CB -0.212 41.832 42.059 -0.024 0.000 0.924 212 L HN -0.044 nan 8.230 nan 0.000 0.444 213 V N -2.152 117.721 119.914 -0.068 0.000 3.170 213 V HA 0.667 4.777 4.120 -0.017 0.000 0.309 213 V C 0.517 176.512 176.094 -0.165 0.000 1.071 213 V CA -1.177 61.021 62.300 -0.171 0.000 1.063 213 V CB 0.883 32.469 31.823 -0.394 0.000 1.123 213 V HN 0.066 nan 8.190 nan 0.000 0.464 214 A N 0.869 123.564 122.820 -0.208 0.000 2.406 214 A HA 0.246 4.556 4.320 -0.017 0.000 0.243 214 A C 0.923 178.410 177.584 -0.163 0.000 1.082 214 A CA 0.287 52.229 52.037 -0.157 0.000 0.786 214 A CB -0.271 18.632 19.000 -0.161 0.000 1.029 214 A HN 0.986 nan 8.150 nan 0.000 0.495 215 D N 0.173 120.513 120.400 -0.099 0.000 2.219 215 D HA -0.130 4.500 4.640 -0.017 0.000 0.205 215 D C 1.469 177.701 176.300 -0.114 0.000 0.970 215 D CA 1.555 55.513 54.000 -0.070 0.000 0.851 215 D CB -0.048 40.724 40.800 -0.047 0.000 0.943 215 D HN 0.761 nan 8.370 nan 0.000 0.488 216 D N 0.157 120.465 120.400 -0.153 0.000 2.312 216 D HA -0.128 4.502 4.640 -0.017 0.000 0.211 216 D C 1.930 178.082 176.300 -0.246 0.000 0.964 216 D CA 0.408 54.301 54.000 -0.179 0.000 0.877 216 D CB -0.223 40.472 40.800 -0.176 0.000 0.924 216 D HN 0.280 nan 8.370 nan 0.000 0.515 217 L N -0.168 120.850 121.223 -0.342 0.000 2.316 217 L HA 0.318 4.648 4.340 -0.017 0.000 0.207 217 L C 1.098 177.738 176.870 -0.382 0.000 1.070 217 L CA 0.470 54.999 54.840 -0.520 0.000 0.820 217 L CB 0.083 41.463 42.059 -1.132 0.000 0.992 217 L HN 0.026 nan 8.230 nan 0.000 0.466 218 A N -0.634 122.014 122.820 -0.288 0.000 2.442 218 A HA 0.495 4.805 4.320 -0.017 0.000 0.284 218 A C -1.525 176.166 177.584 0.178 0.000 1.058 218 A CA -0.455 51.512 52.037 -0.116 0.000 0.738 218 A CB 1.221 20.060 19.000 -0.269 0.000 1.242 218 A HN 0.123 nan 8.150 nan 0.000 0.421 219 C N 3.153 122.589 119.300 0.226 0.000 2.396 219 C HA 0.669 5.119 4.460 -0.017 0.000 0.321 219 C C 0.079 175.028 174.990 -0.068 0.000 1.233 219 C CA -0.690 58.385 59.018 0.096 0.000 1.440 219 C CB 0.578 28.304 27.740 -0.023 0.000 2.110 219 C HN 0.953 nan 8.230 nan 0.000 0.473 220 K N 3.911 124.025 120.400 -0.476 0.000 2.368 220 K HA 0.514 4.824 4.320 -0.017 0.000 0.282 220 K C 0.061 176.410 176.600 -0.418 0.000 1.035 220 K CA -0.108 55.657 56.287 -0.871 0.000 0.973 220 K CB 0.680 32.558 32.500 -1.035 0.000 0.957 220 K HN 0.731 nan 8.250 nan 0.000 0.474 221 V N 0.008 119.713 119.914 -0.348 0.000 3.155 221 V HA 0.473 4.583 4.120 -0.017 0.000 0.313 221 V C -0.057 175.929 176.094 -0.180 0.000 1.162 221 V CA -1.139 61.039 62.300 -0.204 0.000 1.048 221 V CB 1.456 33.195 31.823 -0.140 0.000 1.092 221 V HN 0.780 nan 8.190 nan 0.000 0.447 222 S N 0.125 115.749 115.700 -0.126 0.000 2.558 222 S HA 0.080 4.540 4.470 -0.017 0.000 0.288 222 S C 0.998 175.545 174.600 -0.088 0.000 1.318 222 S CA 0.733 58.873 58.200 -0.100 0.000 1.056 222 S CB -0.549 62.607 63.200 -0.074 0.000 0.853 222 S HN 0.867 nan 8.310 nan 0.000 0.505 223 N N 1.748 120.401 118.700 -0.080 0.000 2.520 223 N HA -0.089 4.641 4.740 -0.017 0.000 0.185 223 N C 1.462 176.944 175.510 -0.047 0.000 1.068 223 N CA 0.844 53.855 53.050 -0.064 0.000 0.911 223 N CB -0.037 38.411 38.487 -0.065 0.000 0.961 223 N HN 0.693 nan 8.380 nan 0.000 0.446 224 S N -0.223 115.451 115.700 -0.044 0.000 2.603 224 S HA 0.193 4.653 4.470 -0.017 0.000 0.220 224 S C 1.798 176.382 174.600 -0.027 0.000 0.967 224 S CA 0.117 58.298 58.200 -0.032 0.000 0.920 224 S CB 0.132 63.314 63.200 -0.030 0.000 0.773 224 S HN 0.280 nan 8.310 nan 0.000 0.529 225 A N 1.839 124.640 122.820 -0.033 0.000 1.933 225 A HA 0.060 4.371 4.320 -0.017 0.000 0.218 225 A C 2.084 179.666 177.584 -0.004 0.000 1.175 225 A CA 1.437 53.456 52.037 -0.030 0.000 0.628 225 A CB -0.733 18.242 19.000 -0.041 0.000 0.814 225 A HN 0.581 nan 8.150 nan 0.000 0.444 226 L N -0.256 120.973 121.223 0.010 0.000 2.027 226 L HA -0.028 4.302 4.340 -0.017 0.000 0.206 226 L C 2.649 179.541 176.870 0.037 0.000 1.074 226 L CA 2.213 57.076 54.840 0.038 0.000 0.745 226 L CB -0.801 41.280 42.059 0.038 0.000 0.898 226 L HN 0.318 nan 8.230 nan 0.000 0.433 227 A N -1.028 121.802 122.820 0.017 0.000 1.908 227 A HA -0.271 4.039 4.320 -0.017 0.000 0.218 227 A C 2.194 179.790 177.584 0.019 0.000 1.181 227 A CA 1.935 53.982 52.037 0.016 0.000 0.627 227 A CB -0.632 18.371 19.000 0.005 0.000 0.818 227 A HN 0.678 nan 8.150 nan 0.000 0.445 228 Q N -0.801 119.004 119.800 0.008 0.000 2.050 228 Q HA -0.129 4.201 4.340 -0.017 0.000 0.202 228 Q C 2.018 178.028 176.000 0.016 0.000 0.980 228 Q CA 1.343 57.148 55.803 0.002 0.000 0.840 228 Q CB -0.256 28.471 28.738 -0.018 0.000 0.898 228 Q HN 0.591 nan 8.270 nan 0.000 0.424 229 I N 0.642 121.228 120.570 0.027 0.000 2.315 229 I HA -0.207 3.953 4.170 -0.017 0.000 0.248 229 I C 2.199 178.384 176.117 0.113 0.000 1.117 229 I CA 1.222 62.558 61.300 0.061 0.000 1.404 229 I CB -0.816 37.236 38.000 0.087 0.000 1.071 229 I HN 0.278 nan 8.210 nan 0.000 0.419 230 L N 0.179 121.462 121.223 0.100 0.000 2.093 230 L HA -0.200 4.130 4.340 -0.017 0.000 0.208 230 L C 2.520 179.436 176.870 0.077 0.000 1.085 230 L CA 1.222 56.121 54.840 0.099 0.000 0.755 230 L CB -0.512 41.589 42.059 0.071 0.000 0.904 230 L HN 0.309 nan 8.230 nan 0.000 0.435 231 E N 0.091 120.324 120.200 0.056 0.000 2.051 231 E HA -0.199 4.141 4.350 -0.017 0.000 0.192 231 E C 2.227 178.858 176.600 0.053 0.000 0.991 231 E CA 1.571 57.998 56.400 0.046 0.000 0.799 231 E CB 0.143 29.862 29.700 0.031 0.000 0.748 231 E HN 0.345 nan 8.360 nan 0.000 0.449 232 S N 0.339 116.071 115.700 0.054 0.000 2.368 232 S HA -0.136 4.324 4.470 -0.017 0.000 0.225 232 S C 2.003 176.655 174.600 0.085 0.000 1.030 232 S CA 0.976 59.209 58.200 0.056 0.000 0.999 232 S CB -0.206 63.017 63.200 0.039 0.000 0.844 232 S HN 0.478 nan 8.310 nan 0.000 0.459 233 A N 1.218 124.110 122.820 0.120 0.000 1.930 233 A HA -0.128 4.182 4.320 -0.017 0.000 0.217 233 A C 2.135 179.787 177.584 0.114 0.000 1.175 233 A CA 1.308 53.434 52.037 0.148 0.000 0.627 233 A CB -0.581 18.539 19.000 0.200 0.000 0.815 233 A HN 0.394 nan 8.150 nan 0.000 0.443 234 Q N -0.191 119.666 119.800 0.095 0.000 2.084 234 Q HA -0.206 4.124 4.340 -0.017 0.000 0.202 234 Q C 2.120 178.161 176.000 0.067 0.000 0.978 234 Q CA 1.971 57.822 55.803 0.079 0.000 0.844 234 Q CB -0.247 28.530 28.738 0.065 0.000 0.898 234 Q HN 0.819 nan 8.270 nan 0.000 0.426 235 Q N -0.159 119.677 119.800 0.061 0.000 2.079 235 Q HA -0.133 4.197 4.340 -0.017 0.000 0.200 235 Q C 1.357 177.389 176.000 0.052 0.000 0.974 235 Q CA 1.440 57.273 55.803 0.049 0.000 0.840 235 Q CB 0.152 28.914 28.738 0.041 0.000 0.898 235 Q HN 0.373 nan 8.270 nan 0.000 0.430 236 D N -1.303 119.134 120.400 0.062 0.000 2.305 236 D HA 0.051 4.681 4.640 -0.017 0.000 0.206 236 D C 0.948 177.288 176.300 0.066 0.000 0.974 236 D CA 0.966 55.003 54.000 0.062 0.000 0.871 236 D CB 0.316 41.158 40.800 0.070 0.000 0.947 236 D HN 0.391 nan 8.370 nan 0.000 0.516 237 G N 1.756 110.601 108.800 0.075 0.000 2.160 237 G HA2 -0.311 3.640 3.960 -0.017 0.000 0.251 237 G HA3 -0.311 3.640 3.960 -0.017 0.000 0.251 237 G C 0.000 174.944 174.900 0.073 0.000 1.008 237 G CA 0.415 45.558 45.100 0.073 0.000 0.724 237 G HN 0.568 nan 8.290 nan 0.000 0.514 238 N N -0.363 118.391 118.700 0.090 0.000 2.524 238 N HA 0.502 5.232 4.740 -0.017 0.000 0.283 238 N C -0.059 175.498 175.510 0.078 0.000 1.142 238 N CA -0.744 52.358 53.050 0.087 0.000 0.984 238 N CB 1.191 39.750 38.487 0.121 0.000 1.155 238 N HN 0.351 nan 8.380 nan 0.000 0.467 239 E N 1.007 121.224 120.200 0.028 0.000 2.344 239 E HA 0.169 4.509 4.350 -0.017 0.000 0.270 239 E C -0.022 176.536 176.600 -0.069 0.000 1.021 239 E CA -0.194 56.189 56.400 -0.028 0.000 0.887 239 E CB 0.791 30.438 29.700 -0.087 0.000 0.997 239 E HN 0.581 nan 8.360 nan 0.000 0.429 240 I N -1.294 119.225 120.570 -0.085 0.000 3.206 240 I HA 0.542 4.702 4.170 -0.017 0.000 0.313 240 I C -0.668 175.325 176.117 -0.207 0.000 1.103 240 I CA -1.351 59.837 61.300 -0.186 0.000 0.985 240 I CB 1.826 39.772 38.000 -0.091 0.000 1.240 240 I HN 0.311 nan 8.210 nan 0.000 0.464 241 M N 2.703 122.196 119.600 -0.179 0.000 2.311 241 M HA 0.569 5.039 4.480 -0.017 0.000 0.325 241 M C -1.317 175.065 176.300 0.136 0.000 1.061 241 M CA -0.893 54.357 55.300 -0.084 0.000 0.957 241 M CB 2.367 34.987 32.600 0.035 0.000 1.646 241 M HN 0.352 nan 8.290 nan 0.000 0.434 242 V N 3.815 123.832 119.914 0.171 0.000 2.407 242 V HA 0.477 4.587 4.120 -0.017 0.000 0.291 242 V C -1.010 175.293 176.094 0.349 0.000 1.018 242 V CA -0.492 61.995 62.300 0.313 0.000 0.842 242 V CB 1.154 33.149 31.823 0.287 0.000 0.996 242 V HN 0.645 nan 8.190 nan 0.000 0.426 243 F N 3.778 123.849 119.950 0.200 0.000 2.415 243 F HA 0.702 5.219 4.527 -0.017 0.000 0.348 243 F C 0.048 175.971 175.800 0.206 0.000 1.119 243 F CA -0.862 57.242 58.000 0.173 0.000 1.069 243 F CB 1.954 41.036 39.000 0.137 0.000 1.124 243 F HN 0.181 nan 8.300 nan 0.000 0.472 244 V N 2.569 122.694 119.914 0.352 0.000 2.577 244 V HA 0.884 4.994 4.120 -0.017 0.000 0.303 244 V C -0.103 176.102 176.094 0.184 0.000 1.042 244 V CA -0.524 61.954 62.300 0.296 0.000 0.872 244 V CB 1.622 33.684 31.823 0.398 0.000 0.998 244 V HN 0.944 nan 8.190 nan 0.000 0.423 245 G N 3.651 112.566 108.800 0.192 0.000 2.721 245 G HA2 0.755 4.705 3.960 -0.017 0.000 0.296 245 G HA3 0.755 4.705 3.960 -0.017 0.000 0.296 245 G C -1.474 173.525 174.900 0.164 0.000 1.383 245 G CA -0.506 44.697 45.100 0.172 0.000 0.788 245 G HN 0.857 nan 8.290 nan 0.000 0.500 246 N N -2.589 116.208 118.700 0.163 0.000 3.278 246 N HA 0.293 5.023 4.740 -0.017 0.000 0.307 246 N C 1.101 176.716 175.510 0.175 0.000 1.551 246 N CA -0.572 52.562 53.050 0.141 0.000 0.794 246 N CB 0.719 39.258 38.487 0.087 0.000 1.770 246 N HN 0.609 nan 8.380 nan 0.000 0.612 247 R N -1.772 118.812 120.500 0.140 0.000 2.193 247 R HA 0.103 4.433 4.340 -0.017 0.000 0.229 247 R C 0.875 177.332 176.300 0.262 0.000 1.110 247 R CA 1.618 57.807 56.100 0.147 0.000 0.988 247 R CB -0.585 29.784 30.300 0.114 0.000 0.871 247 R HN 0.612 nan 8.270 nan 0.000 0.458 248 G N -0.507 108.462 108.800 0.282 0.000 3.079 248 G HA2 0.143 4.093 3.960 -0.017 0.000 0.233 248 G HA3 0.143 4.093 3.960 -0.017 0.000 0.233 248 G C -0.636 174.567 174.900 0.504 0.000 1.062 248 G CA 0.064 45.427 45.100 0.438 0.000 0.809 248 G HN 0.310 nan 8.290 nan 0.000 0.535 249 C N 0.348 119.839 119.300 0.317 0.000 3.006 249 C HA 0.651 5.101 4.460 -0.017 0.000 0.359 249 C C -1.373 173.699 174.990 0.136 0.000 1.103 249 C CA -0.509 58.622 59.018 0.188 0.000 1.286 249 C CB 0.915 28.754 27.740 0.164 0.000 1.694 249 C HN 0.081 nan 8.230 nan 0.000 0.511 250 V N 5.216 125.162 119.914 0.053 0.000 2.588 250 V HA 0.567 4.677 4.120 -0.017 0.000 0.304 250 V C -0.433 175.620 176.094 -0.068 0.000 1.042 250 V CA -0.419 61.919 62.300 0.064 0.000 0.877 250 V CB 1.699 33.627 31.823 0.175 0.000 0.996 250 V HN 0.872 nan 8.190 nan 0.000 0.425 251 Q N 3.405 123.102 119.800 -0.172 0.000 2.312 251 Q HA 0.751 5.081 4.340 -0.017 0.000 0.263 251 Q C -1.537 174.139 176.000 -0.541 0.000 0.995 251 Q CA -0.591 54.978 55.803 -0.389 0.000 0.853 251 Q CB 2.000 30.441 28.738 -0.495 0.000 1.300 251 Q HN 0.759 nan 8.270 nan 0.000 0.448 252 I N 3.946 124.264 120.570 -0.420 0.000 2.447 252 I HA 0.318 4.478 4.170 -0.017 0.000 0.287 252 I C -0.916 175.080 176.117 -0.201 0.000 1.023 252 I CA -0.768 60.288 61.300 -0.407 0.000 1.083 252 I CB 1.314 38.899 38.000 -0.692 0.000 1.245 252 I HN 0.580 nan 8.210 nan 0.000 0.434 253 F N 5.950 125.762 119.950 -0.229 0.000 2.394 253 F HA 0.578 5.096 4.527 -0.015 0.000 0.340 253 F C -0.246 175.317 175.800 -0.394 0.000 1.105 253 F CA 0.124 57.836 58.000 -0.481 0.000 1.124 253 F CB 1.188 39.388 39.000 -1.332 0.000 1.145 253 F HN 0.317 nan 8.300 nan 0.000 0.505 254 T N 4.714 118.474 114.554 -1.323 0.000 2.841 254 T HA 0.778 5.118 4.350 -0.017 0.000 0.285 254 T C -0.228 173.609 174.700 -1.438 0.000 0.991 254 T CA -0.249 61.172 62.100 -1.131 0.000 0.966 254 T CB 1.180 69.699 68.868 -0.582 0.000 0.962 254 T HN 1.165 nan 8.240 nan 0.000 0.438 255 G N 1.127 109.310 108.800 -1.028 0.000 2.356 255 G HA2 0.328 4.278 3.960 -0.017 0.000 0.288 255 G HA3 0.328 4.278 3.960 -0.017 0.000 0.288 255 G C -1.638 173.273 174.900 0.018 0.000 1.302 255 G CA -0.790 44.048 45.100 -0.436 0.000 0.887 255 G HN 0.687 nan 8.290 nan 0.000 0.521 256 V N 0.208 120.221 119.914 0.166 0.000 2.546 256 V HA 0.444 4.554 4.120 -0.017 0.000 0.284 256 V C 0.720 176.985 176.094 0.284 0.000 1.050 256 V CA -0.515 61.900 62.300 0.191 0.000 0.981 256 V CB 1.515 33.410 31.823 0.119 0.000 0.990 256 V HN 0.692 nan 8.190 nan 0.000 0.474 257 V N 5.336 125.381 119.914 0.220 0.000 2.387 257 V HA 0.152 4.262 4.120 -0.017 0.000 0.260 257 V C 1.067 177.227 176.094 0.110 0.000 1.054 257 V CA 0.102 62.497 62.300 0.158 0.000 0.967 257 V CB 0.366 32.271 31.823 0.138 0.000 1.036 257 V HN 0.992 nan 8.190 nan 0.000 0.481 258 E N 3.476 123.732 120.200 0.093 0.000 2.140 258 E HA 0.134 4.474 4.350 -0.017 0.000 0.191 258 E C 0.868 177.508 176.600 0.067 0.000 0.973 258 E CA 0.864 57.312 56.400 0.080 0.000 0.829 258 E CB 0.252 30.001 29.700 0.082 0.000 0.781 258 E HN 0.688 nan 8.360 nan 0.000 0.466 259 K N 0.812 121.249 120.400 0.060 0.000 2.553 259 K HA 0.490 4.800 4.320 -0.017 0.000 0.250 259 K C -1.142 175.482 176.600 0.039 0.000 0.953 259 K CA -0.555 55.777 56.287 0.075 0.000 0.800 259 K CB 1.810 34.386 32.500 0.127 0.000 1.243 259 K HN -0.060 nan 8.250 nan 0.000 0.435 260 V N 1.831 121.768 119.914 0.038 0.000 2.409 260 V HA 0.815 4.925 4.120 -0.017 0.000 0.291 260 V C -0.567 175.552 176.094 0.042 0.000 1.020 260 V CA -0.946 61.354 62.300 0.000 0.000 0.848 260 V CB 1.158 32.986 31.823 0.009 0.000 0.990 260 V HN 0.866 nan 8.190 nan 0.000 0.430 261 V N 7.444 127.380 119.914 0.037 0.000 2.777 261 V HA 0.667 4.777 4.120 -0.017 0.000 0.306 261 V C -2.604 173.549 176.094 0.099 0.000 1.112 261 V CA -1.887 60.476 62.300 0.104 0.000 0.917 261 V CB 3.362 35.306 31.823 0.202 0.000 1.018 261 V HN 0.766 nan 8.190 nan 0.000 0.426 262 P HA 0.436 nan 4.420 nan 0.000 0.280 262 P C -0.964 176.420 177.300 0.140 0.000 1.244 262 P CA -0.385 62.778 63.100 0.104 0.000 0.784 262 P CB 1.243 32.987 31.700 0.074 0.000 0.913 263 M N 2.473 122.179 119.600 0.177 0.000 2.373 263 M HA 0.198 4.668 4.480 -0.017 0.000 0.290 263 M C -0.642 175.775 176.300 0.196 0.000 1.143 263 M CA -0.532 54.874 55.300 0.175 0.000 0.949 263 M CB 1.581 34.310 32.600 0.214 0.000 1.756 263 M HN 0.288 nan 8.290 nan 0.000 0.494 264 K N 2.597 123.088 120.400 0.152 0.000 3.016 264 K HA -0.196 4.114 4.320 -0.017 0.000 0.262 264 K C 0.483 177.275 176.600 0.319 0.000 1.043 264 K CA 1.160 57.542 56.287 0.159 0.000 0.761 264 K CB -1.976 30.567 32.500 0.071 0.000 1.230 264 K HN 1.281 nan 8.250 nan 0.000 0.485 265 G N -1.916 107.054 108.800 0.284 0.000 2.132 265 G HA2 -0.246 3.704 3.960 -0.017 0.000 0.234 265 G HA3 -0.246 3.704 3.960 -0.017 0.000 0.234 265 G C -0.565 174.426 174.900 0.152 0.000 0.989 265 G CA 0.165 45.407 45.100 0.236 0.000 0.676 265 G HN 0.234 nan 8.290 nan 0.000 0.522 266 W N -1.292 120.027 121.300 0.031 0.000 3.032 266 W HA 0.726 5.379 4.660 -0.012 0.000 0.335 266 W C -0.460 176.072 176.519 0.021 0.000 1.154 266 W CA -1.350 56.016 57.345 0.034 0.000 1.204 266 W CB 1.143 30.625 29.460 0.038 0.000 1.416 266 W HN 0.157 nan 8.180 nan 0.000 0.521 267 L N 4.535 125.864 121.223 0.177 0.000 2.281 267 L HA 0.436 4.766 4.340 -0.017 0.000 0.285 267 L C -0.455 176.438 176.870 0.038 0.000 1.074 267 L CA 0.023 54.912 54.840 0.083 0.000 0.817 267 L CB -0.174 41.904 42.059 0.032 0.000 1.168 267 L HN 0.310 nan 8.230 nan 0.000 0.434 268 N N 6.073 124.713 118.700 -0.099 0.000 2.314 268 N HA 0.481 5.211 4.740 -0.017 0.000 0.304 268 N C -0.997 174.185 175.510 -0.547 0.000 1.073 268 N CA -0.446 52.352 53.050 -0.420 0.000 0.822 268 N CB 2.365 40.411 38.487 -0.734 0.000 1.280 268 N HN 0.468 nan 8.380 nan 0.000 0.489 269 I N 1.698 121.859 120.570 -0.681 0.000 2.339 269 I HA 0.313 4.473 4.170 -0.017 0.000 0.290 269 I C -0.758 174.895 176.117 -0.773 0.000 0.994 269 I CA -0.543 60.411 61.300 -0.578 0.000 1.191 269 I CB 0.541 38.275 38.000 -0.445 0.000 1.343 269 I HN 0.284 nan 8.210 nan 0.000 0.458 270 F N 4.963 124.777 119.950 -0.227 0.000 2.307 270 F HA 0.399 4.917 4.527 -0.015 0.000 0.369 270 F C 0.257 175.970 175.800 -0.145 0.000 1.076 270 F CA -0.725 57.151 58.000 -0.206 0.000 1.149 270 F CB 0.195 39.124 39.000 -0.118 0.000 1.410 270 F HN 0.394 nan 8.300 nan 0.000 0.481 271 N N 3.041 121.727 118.700 -0.023 0.000 2.485 271 N HA 0.449 5.179 4.740 -0.017 0.000 0.280 271 N C -1.571 173.976 175.510 0.063 0.000 1.205 271 N CA -2.075 50.995 53.050 0.033 0.000 0.959 271 N CB 1.051 39.563 38.487 0.041 0.000 1.206 271 N HN 0.039 nan 8.380 nan 0.000 0.545 272 P HA -0.065 nan 4.420 nan 0.000 0.218 272 P C 0.520 177.871 177.300 0.085 0.000 1.148 272 P CA 1.610 64.755 63.100 0.075 0.000 0.822 272 P CB 0.215 31.962 31.700 0.079 0.000 0.784 273 T N -6.498 108.135 114.554 0.131 0.000 3.111 273 T HA 0.293 4.633 4.350 -0.017 0.000 0.284 273 T C -0.173 174.653 174.700 0.211 0.000 0.983 273 T CA -0.459 61.729 62.100 0.147 0.000 0.900 273 T CB -0.676 68.282 68.868 0.150 0.000 1.132 273 T HN 0.023 nan 8.240 nan 0.000 0.531 274 F N 1.544 121.474 119.950 -0.033 0.000 2.581 274 F HA 0.639 5.157 4.527 -0.014 0.000 0.311 274 F C -1.676 173.980 175.800 -0.240 0.000 1.113 274 F CA -0.449 57.461 58.000 -0.150 0.000 0.935 274 F CB 2.099 40.914 39.000 -0.308 0.000 1.232 274 F HN -0.075 nan 8.300 nan 0.000 0.445 275 T N 6.737 120.722 114.554 -0.949 0.000 2.848 275 T HA 0.529 4.869 4.350 -0.017 0.000 0.285 275 T C -1.619 172.160 174.700 -1.535 0.000 0.995 275 T CA -0.498 60.925 62.100 -1.129 0.000 0.970 275 T CB 1.673 70.198 68.868 -0.572 0.000 0.976 275 T HN 0.596 nan 8.240 nan 0.000 0.441 276 L N 3.844 124.179 121.223 -1.481 0.000 2.329 276 L HA 0.553 4.883 4.340 -0.017 0.000 0.279 276 L C -1.035 175.392 176.870 -0.737 0.000 1.014 276 L CA -0.351 53.952 54.840 -0.895 0.000 0.814 276 L CB 0.869 42.600 42.059 -0.547 0.000 1.257 276 L HN 0.640 nan 8.230 nan 0.000 0.424 277 H N 6.285 125.267 119.070 -0.146 0.000 2.589 277 H HA 0.491 5.038 4.556 -0.016 0.000 0.335 277 H C -1.204 174.346 175.328 0.370 0.000 1.019 277 H CA -0.515 55.565 56.048 0.053 0.000 1.213 277 H CB 2.149 31.848 29.762 -0.106 0.000 1.472 277 H HN 0.587 nan 8.280 nan 0.000 0.508 278 L N 4.106 125.626 121.223 0.495 0.000 2.381 278 L HA 0.341 4.671 4.340 -0.017 0.000 0.274 278 L C -0.707 176.186 176.870 0.038 0.000 0.988 278 L CA -0.797 54.229 54.840 0.310 0.000 0.824 278 L CB 2.037 44.183 42.059 0.145 0.000 1.263 278 L HN 0.509 nan 8.230 nan 0.000 0.410 279 L N 4.623 125.596 121.223 -0.418 0.000 2.454 279 L HA 0.157 4.487 4.340 -0.017 0.000 0.284 279 L C 1.172 177.837 176.870 -0.340 0.000 1.139 279 L CA 0.155 54.499 54.840 -0.827 0.000 0.911 279 L CB 0.754 42.138 42.059 -1.126 0.000 1.262 279 L HN 0.873 nan 8.230 nan 0.000 0.453 280 E N 2.530 122.590 120.200 -0.233 0.000 2.085 280 E HA -0.290 4.050 4.350 -0.017 0.000 0.194 280 E C 1.623 178.147 176.600 -0.126 0.000 0.994 280 E CA 1.719 58.043 56.400 -0.127 0.000 0.801 280 E CB 0.121 29.773 29.700 -0.080 0.000 0.743 280 E HN 0.862 nan 8.360 nan 0.000 0.453 281 E N 0.353 120.468 120.200 -0.141 0.000 2.472 281 E HA -0.136 4.204 4.350 -0.017 0.000 0.200 281 E C 1.488 178.021 176.600 -0.111 0.000 1.046 281 E CA 1.136 57.476 56.400 -0.101 0.000 0.871 281 E CB -0.044 29.609 29.700 -0.078 0.000 0.806 281 E HN 0.257 nan 8.360 nan 0.000 0.533 282 S N 0.262 115.862 115.700 -0.167 0.000 2.527 282 S HA 0.074 4.534 4.470 -0.017 0.000 0.222 282 S C 1.000 175.420 174.600 -0.299 0.000 0.985 282 S CA -0.342 57.704 58.200 -0.256 0.000 0.921 282 S CB -0.407 62.593 63.200 -0.334 0.000 0.772 282 S HN 0.226 nan 8.310 nan 0.000 0.529 283 I N 2.289 122.742 120.570 -0.195 0.000 2.505 283 I HA 0.212 4.372 4.170 -0.017 0.000 0.287 283 I C 1.298 177.296 176.117 -0.198 0.000 1.104 283 I CA -0.145 61.057 61.300 -0.162 0.000 1.387 283 I CB 0.944 38.890 38.000 -0.089 0.000 1.404 283 I HN 0.303 nan 8.210 nan 0.000 0.528 284 A N 5.431 128.085 122.820 -0.277 0.000 1.973 284 A HA 0.216 4.526 4.320 -0.017 0.000 0.210 284 A C 0.736 178.232 177.584 -0.147 0.000 1.200 284 A CA 0.522 52.319 52.037 -0.401 0.000 0.707 284 A CB 0.268 18.708 19.000 -0.932 0.000 0.862 284 A HN 0.711 nan 8.150 nan 0.000 0.461 285 E N -1.495 118.705 120.200 0.001 0.000 2.331 285 E HA 0.633 4.973 4.350 -0.017 0.000 0.275 285 E C -1.488 175.223 176.600 0.184 0.000 0.895 285 E CA -0.560 55.882 56.400 0.070 0.000 0.753 285 E CB 2.266 32.095 29.700 0.216 0.000 1.216 285 E HN 0.343 nan 8.360 nan 0.000 0.434 286 A N 3.078 125.891 122.820 -0.012 0.000 2.374 286 A HA 0.673 4.983 4.320 -0.017 0.000 0.305 286 A C -1.958 175.559 177.584 -0.111 0.000 1.053 286 A CA -0.513 51.556 52.037 0.053 0.000 0.726 286 A CB 0.608 19.593 19.000 -0.025 0.000 1.229 286 A HN 0.563 nan 8.150 nan 0.000 0.431 287 W N 1.502 122.873 121.300 0.118 0.000 2.785 287 W HA 0.556 5.206 4.660 -0.017 0.000 0.333 287 W C -0.662 175.805 176.519 -0.087 0.000 1.062 287 W CA -0.612 56.733 57.345 0.001 0.000 1.233 287 W CB 2.259 31.705 29.460 -0.022 0.000 1.413 287 W HN 0.465 nan 8.180 nan 0.000 0.489 288 V N 3.333 123.307 119.914 0.101 0.000 2.383 288 V HA 0.539 4.649 4.120 -0.017 0.000 0.275 288 V C 0.179 176.257 176.094 -0.027 0.000 1.036 288 V CA -0.487 61.818 62.300 0.007 0.000 0.889 288 V CB 0.879 32.678 31.823 -0.040 0.000 0.985 288 V HN 0.552 nan 8.190 nan 0.000 0.459 289 T N 3.138 117.649 114.554 -0.071 0.000 2.887 289 T HA 0.812 5.152 4.350 -0.017 0.000 0.288 289 T C -0.589 174.140 174.700 0.048 0.000 1.021 289 T CA -1.056 60.998 62.100 -0.077 0.000 1.000 289 T CB 2.091 70.820 68.868 -0.231 0.000 1.034 289 T HN 0.406 nan 8.240 nan 0.000 0.467 290 R N 1.392 121.964 120.500 0.120 0.000 2.437 290 R HA 0.641 4.971 4.340 -0.017 0.000 0.310 290 R C -0.615 175.887 176.300 0.337 0.000 0.955 290 R CA -0.571 55.636 56.100 0.179 0.000 0.851 290 R CB 1.646 31.925 30.300 -0.035 0.000 1.161 290 R HN 0.642 nan 8.270 nan 0.000 0.446 291 K N 3.356 123.934 120.400 0.297 0.000 2.422 291 K HA 0.495 4.805 4.320 -0.017 0.000 0.251 291 K C -2.632 174.102 176.600 0.224 0.000 0.933 291 K CA -2.201 54.214 56.287 0.212 0.000 0.798 291 K CB 2.378 34.830 32.500 -0.079 0.000 1.238 291 K HN 0.276 nan 8.250 nan 0.000 0.428 292 P HA 0.005 nan 4.420 nan 0.000 0.271 292 P C -0.383 176.989 177.300 0.119 0.000 1.216 292 P CA -0.169 63.041 63.100 0.185 0.000 0.776 292 P CB 0.731 32.529 31.700 0.164 0.000 0.881 293 T N -2.382 112.237 114.554 0.109 0.000 2.870 293 T HA 0.308 4.648 4.350 -0.017 0.000 0.277 293 T C 1.286 176.025 174.700 0.065 0.000 1.000 293 T CA -0.099 62.041 62.100 0.066 0.000 0.982 293 T CB 0.421 69.309 68.868 0.034 0.000 1.249 293 T HN 0.257 nan 8.240 nan 0.000 0.589 294 S N -1.464 114.265 115.700 0.047 0.000 2.515 294 S HA 0.177 4.638 4.470 -0.017 0.000 0.231 294 S C 0.853 175.473 174.600 0.034 0.000 0.987 294 S CA 0.743 58.968 58.200 0.041 0.000 0.936 294 S CB -1.078 62.140 63.200 0.030 0.000 0.766 294 S HN 1.131 nan 8.310 nan 0.000 0.528 295 D N -0.493 119.924 120.400 0.029 0.000 2.772 295 D HA 0.563 5.193 4.640 -0.017 0.000 0.326 295 D C 0.600 176.909 176.300 0.015 0.000 1.207 295 D CA -0.008 54.003 54.000 0.019 0.000 0.777 295 D CB -0.153 40.648 40.800 0.003 0.000 1.169 295 D HN 0.797 nan 8.370 nan 0.000 0.506 296 G N 0.035 108.865 108.800 0.050 0.000 2.460 296 G HA2 0.381 4.331 3.960 -0.017 0.000 0.207 296 G HA3 0.381 4.331 3.960 -0.017 0.000 0.207 296 G C -0.267 174.731 174.900 0.164 0.000 1.170 296 G CA 0.184 45.325 45.100 0.068 0.000 1.151 296 G HN 1.656 nan 8.290 nan 0.000 0.575 297 Y N -0.929 119.412 120.300 0.069 0.000 2.609 297 Y HA 0.843 5.383 4.550 -0.017 0.000 0.342 297 Y C 0.070 176.036 175.900 0.110 0.000 1.058 297 Y CA -0.914 57.240 58.100 0.089 0.000 1.055 297 Y CB 1.528 40.047 38.460 0.099 0.000 1.292 297 Y HN 1.415 nan 8.280 nan 0.000 0.476 298 V N -1.368 118.732 119.914 0.309 0.000 3.001 298 V HA 0.887 4.997 4.120 -0.017 0.000 0.314 298 V C -0.793 175.602 176.094 0.500 0.000 1.099 298 V CA -0.834 61.656 62.300 0.318 0.000 0.989 298 V CB 1.587 33.538 31.823 0.214 0.000 1.040 298 V HN 0.943 nan 8.190 nan 0.000 0.434 299 T N 2.093 116.974 114.554 0.544 0.000 2.841 299 T HA 0.646 4.986 4.350 -0.017 0.000 0.285 299 T C -0.445 174.463 174.700 0.346 0.000 0.991 299 T CA -0.309 62.040 62.100 0.414 0.000 0.966 299 T CB 1.417 70.492 68.868 0.345 0.000 0.962 299 T HN 0.992 nan 8.240 nan 0.000 0.438 300 S N 2.030 117.714 115.700 -0.028 0.000 2.566 300 S HA 0.751 5.211 4.470 -0.017 0.000 0.298 300 S C -1.222 173.339 174.600 -0.066 0.000 1.083 300 S CA -0.755 57.241 58.200 -0.341 0.000 0.978 300 S CB 0.981 63.656 63.200 -0.875 0.000 1.073 300 S HN 0.580 nan 8.310 nan 0.000 0.491 301 L N 3.824 125.067 121.223 0.034 0.000 2.272 301 L HA 0.609 4.939 4.340 -0.017 0.000 0.289 301 L C -0.764 176.125 176.870 0.033 0.000 1.032 301 L CA 0.246 55.121 54.840 0.058 0.000 0.810 301 L CB 1.064 43.193 42.059 0.115 0.000 1.205 301 L HN 0.691 nan 8.230 nan 0.000 0.422 302 E N 6.226 126.482 120.200 0.095 0.000 2.199 302 E HA 0.479 4.819 4.350 -0.017 0.000 0.265 302 E C -1.433 175.216 176.600 0.081 0.000 0.882 302 E CA -0.881 55.569 56.400 0.083 0.000 0.759 302 E CB 2.193 32.074 29.700 0.301 0.000 1.148 302 E HN 0.356 nan 8.360 nan 0.000 0.412 303 L N 3.209 124.292 121.223 -0.233 0.000 2.346 303 L HA 0.580 4.910 4.340 -0.017 0.000 0.276 303 L C -0.650 175.911 176.870 -0.514 0.000 1.006 303 L CA -0.564 54.176 54.840 -0.166 0.000 0.817 303 L CB 0.330 42.347 42.059 -0.069 0.000 1.272 303 L HN 0.562 nan 8.230 nan 0.000 0.421 304 F N 0.637 120.649 119.950 0.103 0.000 2.565 304 F HA 0.746 5.264 4.527 -0.016 0.000 0.313 304 F C 0.527 176.276 175.800 -0.086 0.000 1.091 304 F CA -0.741 57.296 58.000 0.062 0.000 0.915 304 F CB 1.986 41.068 39.000 0.138 0.000 1.208 304 F HN 0.548 nan 8.300 nan 0.000 0.453 305 A N 1.292 124.117 122.820 0.008 0.000 2.246 305 A HA 0.327 4.637 4.320 -0.017 0.000 0.291 305 A C 1.121 178.635 177.584 -0.117 0.000 1.103 305 A CA -0.333 51.550 52.037 -0.256 0.000 0.844 305 A CB 0.186 18.842 19.000 -0.573 0.000 1.136 305 A HN 0.934 nan 8.150 nan 0.000 0.500 306 H N 0.253 119.293 119.070 -0.051 0.000 2.387 306 H HA -0.148 4.398 4.556 -0.017 0.000 0.299 306 H C 1.117 176.479 175.328 0.057 0.000 1.099 306 H CA 2.153 58.212 56.048 0.018 0.000 1.315 306 H CB -0.054 29.711 29.762 0.005 0.000 1.380 306 H HN 0.848 nan 8.280 nan 0.000 0.513 307 D N -1.034 119.485 120.400 0.198 0.000 2.363 307 D HA 0.046 4.676 4.640 -0.017 0.000 0.226 307 D C 1.589 177.986 176.300 0.160 0.000 1.020 307 D CA 0.820 54.925 54.000 0.175 0.000 0.892 307 D CB -0.251 40.667 40.800 0.197 0.000 0.900 307 D HN 0.423 nan 8.370 nan 0.000 0.531 308 G N -0.707 108.195 108.800 0.171 0.000 2.175 308 G HA2 -0.268 3.682 3.960 -0.017 0.000 0.244 308 G HA3 -0.268 3.682 3.960 -0.017 0.000 0.244 308 G C 0.405 175.489 174.900 0.307 0.000 0.982 308 G CA 0.184 45.402 45.100 0.197 0.000 0.641 308 G HN 0.443 nan 8.290 nan 0.000 0.527 309 T N 1.088 115.812 114.554 0.283 0.000 2.908 309 T HA 0.304 4.644 4.350 -0.017 0.000 0.301 309 T C 0.557 175.421 174.700 0.274 0.000 1.019 309 T CA 0.649 62.927 62.100 0.297 0.000 1.152 309 T CB 1.191 70.297 68.868 0.398 0.000 0.966 309 T HN 0.491 nan 8.240 nan 0.000 0.540 310 Q N 3.282 123.204 119.800 0.203 0.000 2.307 310 Q HA 0.203 4.533 4.340 -0.017 0.000 0.261 310 Q C 0.826 176.833 176.000 0.012 0.000 1.051 310 Q CA -0.196 55.563 55.803 -0.074 0.000 0.911 310 Q CB 0.205 28.907 28.738 -0.060 0.000 1.227 310 Q HN 0.702 nan 8.270 nan 0.000 0.418 311 I N 2.617 123.160 120.570 -0.045 0.000 2.193 311 I HA 0.018 4.178 4.170 -0.017 0.000 0.240 311 I C 0.734 176.911 176.117 0.099 0.000 1.084 311 I CA 0.829 62.183 61.300 0.091 0.000 1.365 311 I CB 0.090 38.117 38.000 0.046 0.000 1.064 311 I HN 0.659 nan 8.210 nan 0.000 0.410 312 A N -0.216 122.617 122.820 0.022 0.000 2.586 312 A HA 0.628 4.938 4.320 -0.017 0.000 0.291 312 A C -1.330 176.270 177.584 0.027 0.000 1.062 312 A CA -0.440 51.655 52.037 0.096 0.000 0.666 312 A CB 1.526 20.618 19.000 0.154 0.000 1.281 312 A HN 0.147 nan 8.150 nan 0.000 0.421 313 Q N 0.107 119.969 119.800 0.103 0.000 2.345 313 Q HA 0.706 5.036 4.340 -0.017 0.000 0.275 313 Q C -2.255 173.817 176.000 0.119 0.000 1.063 313 Q CA -0.653 55.153 55.803 0.005 0.000 0.819 313 Q CB 1.763 30.400 28.738 -0.168 0.000 1.356 313 Q HN 0.668 nan 8.270 nan 0.000 0.418 314 L N 3.037 124.296 121.223 0.059 0.000 2.354 314 L HA 0.617 4.947 4.340 -0.017 0.000 0.269 314 L C -1.297 175.532 176.870 -0.067 0.000 1.005 314 L CA -0.312 54.605 54.840 0.129 0.000 0.819 314 L CB 1.864 44.086 42.059 0.271 0.000 1.311 314 L HN 0.685 nan 8.230 nan 0.000 0.423 315 Y N -0.435 119.738 120.300 -0.212 0.000 2.669 315 Y HA 0.695 5.235 4.550 -0.017 0.000 0.335 315 Y C 0.692 175.734 175.900 -1.430 0.000 1.116 315 Y CA -0.930 56.838 58.100 -0.554 0.000 1.081 315 Y CB 2.080 40.435 38.460 -0.176 0.000 1.297 315 Y HN 0.616 nan 8.280 nan 0.000 0.484 316 G N 0.733 108.584 108.800 -1.581 0.000 2.539 316 G HA2 0.211 4.161 3.960 -0.017 0.000 0.258 316 G HA3 0.211 4.161 3.960 -0.017 0.000 0.258 316 G C -0.950 173.711 174.900 -0.398 0.000 1.202 316 G CA -0.476 44.026 45.100 -0.996 0.000 0.851 316 G HN 0.400 nan 8.290 nan 0.000 0.556 317 Q N 0.193 119.833 119.800 -0.266 0.000 2.364 317 Q HA 0.239 4.569 4.340 -0.017 0.000 0.267 317 Q C -0.172 175.743 176.000 -0.142 0.000 0.999 317 Q CA 0.458 56.145 55.803 -0.192 0.000 0.886 317 Q CB 0.623 29.259 28.738 -0.170 0.000 1.243 317 Q HN 0.637 nan 8.270 nan 0.000 0.415 318 R N 1.521 121.940 120.500 -0.135 0.000 2.604 318 R HA 0.336 4.666 4.340 -0.017 0.000 0.261 318 R C -1.537 174.704 176.300 -0.098 0.000 1.080 318 R CA -0.314 55.724 56.100 -0.104 0.000 0.917 318 R CB 1.869 32.105 30.300 -0.107 0.000 1.252 318 R HN 0.726 nan 8.270 nan 0.000 0.456 319 T N 0.598 115.106 114.554 -0.077 0.000 2.930 319 T HA 0.505 4.845 4.350 -0.017 0.000 0.290 319 T C -0.711 173.957 174.700 -0.054 0.000 1.052 319 T CA 0.135 62.193 62.100 -0.070 0.000 1.017 319 T CB 1.329 70.156 68.868 -0.070 0.000 1.137 319 T HN 0.712 nan 8.240 nan 0.000 0.511 320 E N -0.044 120.127 120.200 -0.047 0.000 2.502 320 E HA 0.386 4.726 4.350 -0.017 0.000 0.261 320 E C 1.303 177.884 176.600 -0.030 0.000 0.974 320 E CA 0.390 56.770 56.400 -0.034 0.000 0.936 320 E CB -0.947 28.733 29.700 -0.034 0.000 0.926 320 E HN 1.745 nan 8.360 nan 0.000 0.459 321 G N 1.811 110.598 108.800 -0.023 0.000 2.234 321 G HA2 -0.208 3.742 3.960 -0.017 0.000 0.235 321 G HA3 -0.208 3.742 3.960 -0.017 0.000 0.235 321 G C 0.307 175.195 174.900 -0.021 0.000 0.997 321 G CA 0.309 45.398 45.100 -0.019 0.000 0.623 321 G HN 0.772 nan 8.290 nan 0.000 0.514 322 E N 0.835 121.019 120.200 -0.027 0.000 2.222 322 E HA 0.568 4.908 4.350 -0.017 0.000 0.272 322 E C -0.091 176.490 176.600 -0.032 0.000 0.982 322 E CA -0.886 55.497 56.400 -0.028 0.000 0.842 322 E CB 0.912 30.592 29.700 -0.033 0.000 1.144 322 E HN 0.154 nan 8.360 nan 0.000 0.397 323 Q N 1.453 121.234 119.800 -0.032 0.000 2.368 323 Q HA 0.059 4.389 4.340 -0.017 0.000 0.237 323 Q C -0.266 175.708 176.000 -0.042 0.000 0.987 323 Q CA 0.033 55.809 55.803 -0.047 0.000 0.896 323 Q CB 0.723 29.433 28.738 -0.046 0.000 1.241 323 Q HN 0.548 nan 8.270 nan 0.000 0.485 324 E N 1.186 121.350 120.200 -0.060 0.000 2.481 324 E HA -0.143 4.197 4.350 -0.017 0.000 0.263 324 E C -0.297 176.321 176.600 0.030 0.000 0.992 324 E CA 0.061 56.456 56.400 -0.008 0.000 0.938 324 E CB 0.576 30.269 29.700 -0.011 0.000 0.933 324 E HN 0.314 nan 8.360 nan 0.000 0.453 325 Q N 2.964 122.810 119.800 0.077 0.000 2.300 325 Q HA -0.029 4.301 4.340 -0.017 0.000 0.280 325 Q C 0.480 176.561 176.000 0.134 0.000 1.033 325 Q CA 0.347 56.207 55.803 0.096 0.000 0.903 325 Q CB 1.023 29.825 28.738 0.108 0.000 1.195 325 Q HN 0.754 nan 8.270 nan 0.000 0.386 326 A N 3.849 126.719 122.820 0.083 0.000 1.877 326 A HA -0.267 4.043 4.320 -0.017 0.000 0.216 326 A C 1.817 179.454 177.584 0.087 0.000 1.186 326 A CA 1.822 53.899 52.037 0.068 0.000 0.620 326 A CB -0.409 18.615 19.000 0.040 0.000 0.822 326 A HN 0.866 nan 8.150 nan 0.000 0.443 327 Q N -0.959 118.907 119.800 0.109 0.000 2.050 327 Q HA -0.174 4.156 4.340 -0.017 0.000 0.202 327 Q C 1.925 178.020 176.000 0.158 0.000 0.980 327 Q CA 1.848 57.718 55.803 0.112 0.000 0.840 327 Q CB -0.487 28.318 28.738 0.112 0.000 0.898 327 Q HN 0.794 nan 8.270 nan 0.000 0.424 328 W N 0.954 122.272 121.300 0.030 0.000 2.318 328 W HA -0.270 4.380 4.660 -0.017 0.000 0.313 328 W C 1.850 178.393 176.519 0.040 0.000 1.221 328 W CA 1.865 59.235 57.345 0.042 0.000 1.266 328 W CB -0.230 29.263 29.460 0.056 0.000 1.150 328 W HN 0.191 nan 8.180 nan 0.000 0.496 329 R N 0.636 121.146 120.500 0.017 0.000 2.091 329 R HA -0.206 4.124 4.340 -0.017 0.000 0.238 329 R C 2.703 178.925 176.300 -0.130 0.000 1.136 329 R CA 3.046 59.090 56.100 -0.093 0.000 0.959 329 R CB -0.546 29.767 30.300 0.021 0.000 0.856 329 R HN 0.157 nan 8.270 nan 0.000 0.437 330 K N 0.776 121.136 120.400 -0.067 0.000 2.057 330 K HA -0.209 4.101 4.320 -0.017 0.000 0.207 330 K C 1.916 178.449 176.600 -0.112 0.000 1.049 330 K CA 1.765 58.014 56.287 -0.063 0.000 0.931 330 K CB -0.682 31.806 32.500 -0.019 0.000 0.714 330 K HN 0.440 nan 8.250 nan 0.000 0.440 331 Q N -0.507 119.201 119.800 -0.153 0.000 2.079 331 Q HA 0.008 4.338 4.340 -0.017 0.000 0.200 331 Q C 2.222 178.047 176.000 -0.291 0.000 0.974 331 Q CA 1.339 57.030 55.803 -0.187 0.000 0.840 331 Q CB -0.119 28.522 28.738 -0.162 0.000 0.898 331 Q HN 0.472 nan 8.270 nan 0.000 0.430 332 I N 0.659 120.945 120.570 -0.474 0.000 2.315 332 I HA -0.199 3.961 4.170 -0.017 0.000 0.248 332 I C 2.306 178.283 176.117 -0.234 0.000 1.117 332 I CA 1.123 62.162 61.300 -0.436 0.000 1.404 332 I CB -1.308 36.343 38.000 -0.581 0.000 1.071 332 I HN 0.145 nan 8.210 nan 0.000 0.419 333 A N 0.361 123.073 122.820 -0.180 0.000 1.978 333 A HA -0.186 4.124 4.320 -0.017 0.000 0.220 333 A C 2.497 180.024 177.584 -0.094 0.000 1.170 333 A CA 1.954 53.927 52.037 -0.108 0.000 0.636 333 A CB -0.704 18.252 19.000 -0.073 0.000 0.810 333 A HN 0.415 nan 8.150 nan 0.000 0.448 334 S N -0.335 115.305 115.700 -0.101 0.000 2.442 334 S HA -0.042 4.418 4.470 -0.017 0.000 0.236 334 S C 1.529 176.079 174.600 -0.082 0.000 1.007 334 S CA 1.182 59.334 58.200 -0.080 0.000 0.965 334 S CB -0.347 62.809 63.200 -0.073 0.000 0.773 334 S HN 0.560 nan 8.310 nan 0.000 0.504 335 L N 0.409 121.570 121.223 -0.102 0.000 2.446 335 L HA 0.235 4.565 4.340 -0.017 0.000 0.219 335 L C 0.274 177.089 176.870 -0.090 0.000 1.116 335 L CA 0.297 55.079 54.840 -0.097 0.000 0.844 335 L CB -0.252 41.739 42.059 -0.114 0.000 0.970 335 L HN 0.202 nan 8.230 nan 0.000 0.457 336 I N 1.022 121.540 120.570 -0.086 0.000 2.416 336 I HA 0.148 4.308 4.170 -0.017 0.000 0.288 336 I C -1.395 174.680 176.117 -0.070 0.000 1.051 336 I CA -1.750 59.502 61.300 -0.080 0.000 1.375 336 I CB 0.297 38.253 38.000 -0.074 0.000 1.407 336 I HN -0.076 nan 8.210 nan 0.000 0.516 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 337 P CB 0.000 31.659 31.700 -0.069 0.000 0.726