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 3cta_1_A DATA FIRST_RESID 5 DATA SEQUENCE DQYYRAIKKI KEAAEASNRA YLTSSKLADM LGISQQSASR IIIDLEKNGY DATA SEQUENCE ITRTVTKRGQ ILNITEKGLD VLYTEFADLS RILAIKNNVV ITGTVTSXXX DATA SEQUENCE XXXXXXXXXQ YIIQFQEKLG IIPYXXXLNI KVDQASLPEL RKIRGFRGIH DATA SEQUENCE IEGFKTXXRT FGSVKAFPAK IQNIPCFVIM PERTVYTDVI EIISDXXXXX DATA SEQUENCE XXXXXXXDRV SVEVYT 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.395 176.300 0.158 0.000 2.045 5 D CA 0.000 54.105 54.000 0.175 0.000 0.868 5 D CB 0.000 40.850 40.800 0.084 0.000 0.688 6 Q N -0.484 119.357 119.800 0.069 0.000 2.135 6 Q HA -0.029 4.310 4.340 -0.002 0.000 0.204 6 Q C 2.111 178.019 176.000 -0.153 0.000 0.981 6 Q CA 2.434 58.197 55.803 -0.068 0.000 0.856 6 Q CB -1.458 27.186 28.738 -0.156 0.000 0.902 6 Q HN 0.868 nan 8.270 nan 0.000 0.425 7 Y N -1.045 119.239 120.300 -0.026 0.000 2.114 7 Y HA -0.151 4.398 4.550 -0.002 0.000 0.284 7 Y C 2.350 178.200 175.900 -0.084 0.000 1.143 7 Y CA 1.441 59.489 58.100 -0.085 0.000 1.135 7 Y CB -0.771 37.604 38.460 -0.142 0.000 0.980 7 Y HN 0.560 nan 8.280 nan 0.000 0.499 8 Y N 1.234 121.553 120.300 0.033 0.000 2.102 8 Y HA -0.322 4.227 4.550 -0.002 0.000 0.280 8 Y C 2.370 178.257 175.900 -0.023 0.000 1.178 8 Y CA 1.691 59.783 58.100 -0.013 0.000 1.146 8 Y CB -0.242 38.216 38.460 -0.004 0.000 0.968 8 Y HN -0.100 nan 8.280 nan 0.000 0.504 9 R N 0.443 120.889 120.500 -0.090 0.000 2.081 9 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 9 R C 2.522 178.704 176.300 -0.197 0.000 1.131 9 R CA 1.211 57.203 56.100 -0.180 0.000 0.960 9 R CB -1.407 28.872 30.300 -0.034 0.000 0.856 9 R HN 0.535 nan 8.270 nan 0.000 0.436 10 A N 1.171 123.900 122.820 -0.150 0.000 1.873 10 A HA -0.102 4.217 4.320 -0.002 0.000 0.215 10 A C 2.344 179.851 177.584 -0.128 0.000 1.186 10 A CA 1.110 53.069 52.037 -0.130 0.000 0.616 10 A CB -0.492 18.431 19.000 -0.129 0.000 0.823 10 A HN 0.172 nan 8.150 nan 0.000 0.442 11 I N -0.320 120.166 120.570 -0.141 0.000 2.163 11 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 11 I C 2.550 178.556 176.117 -0.186 0.000 1.085 11 I CA 1.975 63.198 61.300 -0.128 0.000 1.347 11 I CB -0.228 37.712 38.000 -0.101 0.000 1.044 11 I HN 0.381 nan 8.210 nan 0.000 0.408 12 K N 1.152 121.352 120.400 -0.334 0.000 2.032 12 K HA -0.288 4.030 4.320 -0.002 0.000 0.209 12 K C 2.244 178.725 176.600 -0.197 0.000 1.048 12 K CA 1.807 57.890 56.287 -0.339 0.000 0.927 12 K CB -0.040 32.109 32.500 -0.585 0.000 0.712 12 K HN -0.070 nan 8.250 nan 0.000 0.441 13 K N 1.153 121.451 120.400 -0.169 0.000 2.097 13 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 13 K C 1.853 178.404 176.600 -0.082 0.000 1.049 13 K CA 1.370 57.594 56.287 -0.106 0.000 0.933 13 K CB -0.222 32.225 32.500 -0.089 0.000 0.717 13 K HN 0.259 nan 8.250 nan 0.000 0.442 14 I N 0.273 120.794 120.570 -0.083 0.000 2.179 14 I HA -0.266 3.902 4.170 -0.002 0.000 0.242 14 I C 2.180 178.262 176.117 -0.059 0.000 1.088 14 I CA 1.264 62.529 61.300 -0.060 0.000 1.357 14 I CB -0.276 37.695 38.000 -0.049 0.000 1.051 14 I HN 0.115 nan 8.210 nan 0.000 0.409 15 K N 1.447 121.803 120.400 -0.074 0.000 2.097 15 K HA -0.243 4.075 4.320 -0.002 0.000 0.206 15 K C 1.944 178.506 176.600 -0.064 0.000 1.049 15 K CA 1.670 57.916 56.287 -0.069 0.000 0.933 15 K CB -0.223 32.225 32.500 -0.086 0.000 0.717 15 K HN 0.329 nan 8.250 nan 0.000 0.442 16 E N -0.627 119.531 120.200 -0.071 0.000 2.077 16 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 16 E C 1.689 178.266 176.600 -0.037 0.000 0.989 16 E CA 1.196 57.563 56.400 -0.056 0.000 0.800 16 E CB -0.240 29.424 29.700 -0.059 0.000 0.746 16 E HN 0.416 nan 8.360 nan 0.000 0.452 17 A N 0.766 123.566 122.820 -0.034 0.000 2.015 17 A HA 0.025 4.344 4.320 -0.002 0.000 0.219 17 A C 2.257 179.833 177.584 -0.013 0.000 1.163 17 A CA 1.319 53.346 52.037 -0.017 0.000 0.646 17 A CB -0.475 18.517 19.000 -0.012 0.000 0.806 17 A HN 0.381 nan 8.150 nan 0.000 0.448 18 A N -1.689 121.115 122.820 -0.027 0.000 2.209 18 A HA 0.332 4.651 4.320 -0.002 0.000 0.212 18 A C 1.381 178.953 177.584 -0.020 0.000 1.158 18 A CA 2.310 54.330 52.037 -0.029 0.000 0.742 18 A CB -0.996 17.979 19.000 -0.041 0.000 0.790 18 A HN 1.585 nan 8.150 nan 0.000 0.472 19 E N -1.887 118.302 120.200 -0.019 0.000 3.374 19 E HA -0.326 4.022 4.350 -0.002 0.000 0.375 19 E C 1.867 178.455 176.600 -0.019 0.000 1.535 19 E CA 2.367 58.757 56.400 -0.016 0.000 1.664 19 E CB -1.986 27.712 29.700 -0.005 0.000 1.707 19 E HN 1.921 nan 8.360 nan 0.000 0.469 20 A N 0.505 123.318 122.820 -0.012 0.000 1.969 20 A HA 0.304 4.623 4.320 -0.002 0.000 0.218 20 A C 2.159 179.735 177.584 -0.013 0.000 1.169 20 A CA 2.801 54.831 52.037 -0.012 0.000 0.635 20 A CB -0.869 18.127 19.000 -0.006 0.000 0.810 20 A HN 2.028 nan 8.150 nan 0.000 0.445 21 S N -0.590 115.101 115.700 -0.014 0.000 2.596 21 S HA 0.211 4.679 4.470 -0.002 0.000 0.262 21 S C 0.467 175.052 174.600 -0.025 0.000 1.218 21 S CA -0.063 58.126 58.200 -0.019 0.000 0.998 21 S CB 0.198 63.384 63.200 -0.024 0.000 1.060 21 S HN 0.335 nan 8.310 nan 0.000 0.552 22 N N 0.351 119.031 118.700 -0.032 0.000 2.235 22 N HA 0.257 4.996 4.740 -0.002 0.000 0.231 22 N C -0.153 175.326 175.510 -0.053 0.000 1.177 22 N CA 0.104 53.132 53.050 -0.036 0.000 0.874 22 N CB 0.707 39.178 38.487 -0.027 0.000 1.097 22 N HN 0.741 nan 8.380 nan 0.000 0.518 23 R N 0.342 120.801 120.500 -0.068 0.000 2.621 23 R HA 0.901 5.240 4.340 -0.002 0.000 0.292 23 R C -1.075 175.150 176.300 -0.125 0.000 0.969 23 R CA -0.617 55.416 56.100 -0.110 0.000 0.887 23 R CB 1.138 31.355 30.300 -0.140 0.000 1.180 23 R HN 0.133 nan 8.270 nan 0.000 0.450 24 A N 1.453 124.186 122.820 -0.145 0.000 2.398 24 A HA 0.658 4.976 4.320 -0.002 0.000 0.301 24 A C -1.400 176.097 177.584 -0.144 0.000 1.041 24 A CA -0.707 51.264 52.037 -0.111 0.000 0.711 24 A CB 1.001 19.978 19.000 -0.038 0.000 1.240 24 A HN 0.761 nan 8.150 nan 0.000 0.420 25 Y N 2.028 122.321 120.300 -0.011 0.000 2.697 25 Y HA 0.398 4.947 4.550 -0.001 0.000 0.349 25 Y C 0.075 175.968 175.900 -0.012 0.000 1.120 25 Y CA 0.835 58.930 58.100 -0.010 0.000 1.468 25 Y CB -0.010 38.444 38.460 -0.009 0.000 1.182 25 Y HN 0.461 nan 8.280 nan 0.000 0.525 26 L N 3.334 124.621 121.223 0.107 0.000 2.493 26 L HA 0.412 4.751 4.340 -0.002 0.000 0.265 26 L C -0.161 176.736 176.870 0.046 0.000 0.954 26 L CA -0.869 54.007 54.840 0.060 0.000 0.844 26 L CB 2.509 44.581 42.059 0.021 0.000 1.302 26 L HN 0.493 nan 8.230 nan 0.000 0.405 27 T N -2.441 112.135 114.554 0.037 0.000 2.902 27 T HA 0.185 4.534 4.350 -0.002 0.000 0.280 27 T C 1.242 175.948 174.700 0.010 0.000 0.992 27 T CA -0.093 62.021 62.100 0.024 0.000 1.015 27 T CB 1.590 70.470 68.868 0.020 0.000 1.044 27 T HN 0.662 nan 8.240 nan 0.000 0.520 28 S N 0.690 116.393 115.700 0.006 0.000 2.399 28 S HA -0.144 4.324 4.470 -0.002 0.000 0.231 28 S C 2.053 176.648 174.600 -0.008 0.000 1.022 28 S CA 1.228 59.426 58.200 -0.003 0.000 0.983 28 S CB -1.083 62.115 63.200 -0.003 0.000 0.803 28 S HN 0.622 nan 8.310 nan 0.000 0.480 29 S N 2.114 117.813 115.700 -0.003 0.000 2.345 29 S HA -0.050 4.419 4.470 -0.002 0.000 0.220 29 S C 1.878 176.474 174.600 -0.007 0.000 1.031 29 S CA 1.460 59.657 58.200 -0.006 0.000 0.996 29 S CB -0.415 62.783 63.200 -0.003 0.000 0.882 29 S HN 0.700 nan 8.310 nan 0.000 0.445 30 K N 0.659 121.057 120.400 -0.002 0.000 2.057 30 K HA -0.087 4.231 4.320 -0.002 0.000 0.207 30 K C 2.136 178.730 176.600 -0.009 0.000 1.049 30 K CA 1.092 57.377 56.287 -0.002 0.000 0.931 30 K CB -0.277 32.227 32.500 0.007 0.000 0.714 30 K HN 0.197 nan 8.250 nan 0.000 0.440 31 L N 0.821 122.037 121.223 -0.012 0.000 2.056 31 L HA -0.053 4.286 4.340 -0.002 0.000 0.207 31 L C 2.148 178.999 176.870 -0.032 0.000 1.078 31 L CA 1.974 56.799 54.840 -0.024 0.000 0.749 31 L CB -0.703 41.340 42.059 -0.027 0.000 0.901 31 L HN 0.223 nan 8.230 nan 0.000 0.433 32 A N -0.662 122.141 122.820 -0.029 0.000 1.892 32 A HA -0.308 4.011 4.320 -0.002 0.000 0.218 32 A C 2.128 179.695 177.584 -0.027 0.000 1.188 32 A CA 2.086 54.105 52.037 -0.031 0.000 0.631 32 A CB -1.076 17.909 19.000 -0.025 0.000 0.822 32 A HN 0.563 nan 8.150 nan 0.000 0.447 33 D N -0.672 119.716 120.400 -0.021 0.000 2.097 33 D HA -0.144 4.495 4.640 -0.002 0.000 0.195 33 D C 2.013 178.301 176.300 -0.020 0.000 0.989 33 D CA 1.683 55.672 54.000 -0.018 0.000 0.827 33 D CB -0.276 40.516 40.800 -0.013 0.000 0.966 33 D HN 0.463 nan 8.370 nan 0.000 0.456 34 M N -0.561 119.026 119.600 -0.022 0.000 2.202 34 M HA -0.125 4.353 4.480 -0.002 0.000 0.262 34 M C 1.979 178.260 176.300 -0.031 0.000 1.063 34 M CA 1.037 56.322 55.300 -0.025 0.000 1.097 34 M CB -0.026 32.557 32.600 -0.028 0.000 1.382 34 M HN 0.084 nan 8.290 nan 0.000 0.413 35 L N -1.195 120.006 121.223 -0.037 0.000 2.529 35 L HA 0.188 4.526 4.340 -0.002 0.000 0.223 35 L C 1.148 177.997 176.870 -0.036 0.000 1.113 35 L CA 0.165 54.978 54.840 -0.044 0.000 0.861 35 L CB -0.168 41.854 42.059 -0.061 0.000 1.012 35 L HN 0.566 nan 8.230 nan 0.000 0.461 36 G N 1.851 110.633 108.800 -0.030 0.000 2.225 36 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.264 36 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.264 36 G C 0.081 174.964 174.900 -0.028 0.000 1.060 36 G CA 0.636 45.721 45.100 -0.025 0.000 0.833 36 G HN 0.447 nan 8.290 nan 0.000 0.498 37 I N -3.261 117.289 120.570 -0.033 0.000 3.239 37 I HA 0.875 5.044 4.170 -0.002 0.000 0.314 37 I C 0.534 176.633 176.117 -0.030 0.000 1.126 37 I CA -0.743 60.535 61.300 -0.036 0.000 0.973 37 I CB 1.778 39.746 38.000 -0.053 0.000 1.252 37 I HN 0.346 nan 8.210 nan 0.000 0.463 38 S N 1.203 116.886 115.700 -0.029 0.000 2.593 38 S HA 0.062 4.531 4.470 -0.002 0.000 0.269 38 S C 0.880 175.466 174.600 -0.024 0.000 1.334 38 S CA -0.284 57.903 58.200 -0.022 0.000 1.015 38 S CB 1.474 64.663 63.200 -0.018 0.000 0.912 38 S HN 0.844 nan 8.310 nan 0.000 0.541 39 Q N 0.720 120.510 119.800 -0.017 0.000 2.112 39 Q HA -0.258 4.081 4.340 -0.002 0.000 0.206 39 Q C 1.963 177.953 176.000 -0.015 0.000 0.987 39 Q CA 2.114 57.908 55.803 -0.015 0.000 0.858 39 Q CB -0.414 28.319 28.738 -0.010 0.000 0.905 39 Q HN 0.950 nan 8.270 nan 0.000 0.420 40 Q N -0.640 119.152 119.800 -0.014 0.000 2.079 40 Q HA -0.091 4.247 4.340 -0.002 0.000 0.200 40 Q C 2.225 178.215 176.000 -0.017 0.000 0.974 40 Q CA 1.471 57.268 55.803 -0.011 0.000 0.840 40 Q CB 0.106 28.840 28.738 -0.007 0.000 0.898 40 Q HN 0.328 nan 8.270 nan 0.000 0.430 41 S N 0.391 116.075 115.700 -0.027 0.000 2.365 41 S HA -0.221 4.247 4.470 -0.002 0.000 0.225 41 S C 1.917 176.480 174.600 -0.062 0.000 1.039 41 S CA 1.214 59.386 58.200 -0.046 0.000 1.033 41 S CB -0.332 62.834 63.200 -0.056 0.000 0.887 41 S HN 0.558 nan 8.310 nan 0.000 0.447 42 A N 0.538 123.327 122.820 -0.053 0.000 1.902 42 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 42 A C 2.300 179.864 177.584 -0.033 0.000 1.181 42 A CA 1.933 53.937 52.037 -0.054 0.000 0.623 42 A CB -1.076 17.900 19.000 -0.041 0.000 0.818 42 A HN 0.455 nan 8.150 nan 0.000 0.443 43 S N -0.833 114.856 115.700 -0.018 0.000 2.359 43 S HA -0.213 4.255 4.470 -0.002 0.000 0.224 43 S C 2.258 176.862 174.600 0.007 0.000 1.035 43 S CA 1.870 60.069 58.200 -0.002 0.000 1.018 43 S CB -0.333 62.868 63.200 0.001 0.000 0.876 43 S HN 0.571 nan 8.310 nan 0.000 0.448 44 R N 1.064 121.567 120.500 0.004 0.000 2.081 44 R HA 0.100 4.439 4.340 -0.002 0.000 0.235 44 R C 2.027 178.356 176.300 0.048 0.000 1.131 44 R CA 1.629 57.745 56.100 0.025 0.000 0.960 44 R CB -0.865 29.448 30.300 0.021 0.000 0.856 44 R HN 0.538 nan 8.270 nan 0.000 0.436 45 I N -0.189 120.374 120.570 -0.012 0.000 2.179 45 I HA -0.254 3.914 4.170 -0.002 0.000 0.242 45 I C 2.090 178.250 176.117 0.072 0.000 1.088 45 I CA 1.295 62.576 61.300 -0.030 0.000 1.357 45 I CB -0.183 37.682 38.000 -0.224 0.000 1.051 45 I HN 0.159 nan 8.210 nan 0.000 0.409 46 I N 0.500 121.089 120.570 0.033 0.000 2.208 46 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 46 I C 2.420 178.580 176.117 0.072 0.000 1.097 46 I CA 1.645 62.974 61.300 0.047 0.000 1.363 46 I CB -0.240 37.773 38.000 0.022 0.000 1.051 46 I HN 0.173 nan 8.210 nan 0.000 0.413 47 I N 0.430 121.041 120.570 0.069 0.000 2.179 47 I HA -0.302 3.866 4.170 -0.002 0.000 0.242 47 I C 2.113 178.290 176.117 0.099 0.000 1.088 47 I CA 1.387 62.729 61.300 0.070 0.000 1.357 47 I CB -0.468 37.565 38.000 0.056 0.000 1.051 47 I HN 0.230 nan 8.210 nan 0.000 0.409 48 D N 0.788 121.273 120.400 0.142 0.000 2.117 48 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 48 D C 2.348 178.765 176.300 0.195 0.000 0.987 48 D CA 1.269 55.371 54.000 0.171 0.000 0.829 48 D CB -0.205 40.759 40.800 0.273 0.000 0.961 48 D HN 0.295 nan 8.370 nan 0.000 0.460 49 L N 0.652 122.016 121.223 0.234 0.000 2.093 49 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 49 L C 2.483 179.498 176.870 0.241 0.000 1.085 49 L CA 0.996 56.009 54.840 0.290 0.000 0.755 49 L CB -0.242 41.947 42.059 0.217 0.000 0.904 49 L HN 0.032 nan 8.230 nan 0.000 0.435 50 E N 0.567 120.851 120.200 0.139 0.000 2.072 50 E HA -0.218 4.131 4.350 -0.002 0.000 0.190 50 E C 2.087 178.722 176.600 0.057 0.000 0.982 50 E CA 0.995 57.444 56.400 0.081 0.000 0.803 50 E CB 0.166 29.899 29.700 0.055 0.000 0.755 50 E HN 0.354 nan 8.360 nan 0.000 0.453 51 K N 0.072 120.510 120.400 0.064 0.000 2.209 51 K HA -0.043 4.276 4.320 -0.002 0.000 0.204 51 K C 1.243 177.857 176.600 0.024 0.000 1.048 51 K CA 0.871 57.181 56.287 0.040 0.000 0.940 51 K CB 0.071 32.597 32.500 0.044 0.000 0.729 51 K HN 0.119 nan 8.250 nan 0.000 0.451 52 N N -0.595 118.134 118.700 0.049 0.000 2.214 52 N HA 0.040 4.779 4.740 -0.002 0.000 0.214 52 N C 0.470 175.849 175.510 -0.218 0.000 1.132 52 N CA 0.680 53.726 53.050 -0.007 0.000 0.856 52 N CB 1.656 40.225 38.487 0.136 0.000 1.020 52 N HN 0.301 nan 8.380 nan 0.000 0.509 53 G N 0.797 109.508 108.800 -0.148 0.000 2.157 53 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.248 53 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.248 53 G C 0.489 175.206 174.900 -0.305 0.000 0.979 53 G CA 0.100 45.065 45.100 -0.225 0.000 0.650 53 G HN 0.378 nan 8.290 nan 0.000 0.529 54 Y N 0.298 120.594 120.300 -0.007 0.000 2.420 54 Y HA 0.393 4.942 4.550 -0.002 0.000 0.292 54 Y C 1.879 177.765 175.900 -0.022 0.000 1.119 54 Y CA 1.199 59.293 58.100 -0.010 0.000 1.229 54 Y CB 0.164 38.636 38.460 0.020 0.000 1.026 54 Y HN 0.664 nan 8.280 nan 0.000 0.554 55 I N -3.107 117.537 120.570 0.123 0.000 3.095 55 I HA 0.688 4.856 4.170 -0.002 0.000 0.310 55 I C -0.597 175.533 176.117 0.021 0.000 1.196 55 I CA -1.109 60.226 61.300 0.058 0.000 0.985 55 I CB 2.466 40.505 38.000 0.065 0.000 1.250 55 I HN -0.172 nan 8.210 nan 0.000 0.446 56 T N 0.289 114.842 114.554 -0.002 0.000 2.924 56 T HA 0.610 4.959 4.350 -0.002 0.000 0.291 56 T C -0.691 174.002 174.700 -0.012 0.000 1.045 56 T CA -0.879 61.216 62.100 -0.008 0.000 1.015 56 T CB 2.203 71.058 68.868 -0.021 0.000 1.103 56 T HN 0.916 nan 8.240 nan 0.000 0.496 57 R N 0.875 121.370 120.500 -0.008 0.000 2.513 57 R HA 0.569 4.908 4.340 -0.002 0.000 0.301 57 R C -1.513 174.780 176.300 -0.012 0.000 0.968 57 R CA -0.471 55.623 56.100 -0.009 0.000 0.872 57 R CB 1.918 32.221 30.300 0.005 0.000 1.177 57 R HN 0.845 nan 8.270 nan 0.000 0.444 58 T N 3.578 118.119 114.554 -0.020 0.000 2.881 58 T HA 0.253 4.602 4.350 -0.002 0.000 0.291 58 T C -0.825 173.873 174.700 -0.002 0.000 0.990 58 T CA -0.429 61.661 62.100 -0.016 0.000 0.976 58 T CB 1.657 70.506 68.868 -0.032 0.000 0.970 58 T HN 0.256 nan 8.240 nan 0.000 0.438 59 V N 4.940 124.860 119.914 0.010 0.000 2.385 59 V HA 0.568 4.686 4.120 -0.002 0.000 0.269 59 V C 0.818 176.931 176.094 0.031 0.000 1.043 59 V CA -0.457 61.858 62.300 0.025 0.000 0.906 59 V CB 0.835 32.670 31.823 0.021 0.000 0.995 59 V HN 1.068 nan 8.190 nan 0.000 0.467 60 T N 1.538 116.123 114.554 0.053 0.000 2.930 60 T HA 0.476 4.825 4.350 -0.002 0.000 0.290 60 T C 0.770 175.506 174.700 0.059 0.000 1.052 60 T CA -0.870 61.265 62.100 0.059 0.000 1.017 60 T CB 1.756 70.675 68.868 0.085 0.000 1.137 60 T HN 0.284 nan 8.240 nan 0.000 0.511 61 K N 0.226 120.653 120.400 0.046 0.000 2.293 61 K HA -0.045 4.273 4.320 -0.002 0.000 0.204 61 K C 2.549 179.168 176.600 0.031 0.000 1.045 61 K CA 1.957 58.263 56.287 0.032 0.000 0.933 61 K CB -0.450 32.064 32.500 0.023 0.000 0.736 61 K HN 0.699 nan 8.250 nan 0.000 0.463 62 R N 0.267 120.805 120.500 0.063 0.000 2.312 62 R HA 0.374 4.713 4.340 -0.002 0.000 0.205 62 R C 0.864 177.187 176.300 0.039 0.000 0.904 62 R CA 0.893 57.009 56.100 0.027 0.000 1.052 62 R CB -0.238 30.096 30.300 0.055 0.000 1.014 62 R HN 0.362 nan 8.270 nan 0.000 0.503 63 G N -1.344 107.533 108.800 0.128 0.000 2.347 63 G HA2 0.035 3.994 3.960 -0.002 0.000 0.341 63 G HA3 0.035 3.994 3.960 -0.002 0.000 0.341 63 G C -1.442 173.578 174.900 0.199 0.000 1.287 63 G CA -0.233 44.959 45.100 0.154 0.000 0.984 63 G HN 0.542 nan 8.290 nan 0.000 0.526 64 Q N -0.534 119.363 119.800 0.161 0.000 2.267 64 Q HA 0.662 5.001 4.340 -0.002 0.000 0.255 64 Q C -0.432 175.606 176.000 0.064 0.000 0.923 64 Q CA -0.515 55.342 55.803 0.091 0.000 0.925 64 Q CB 0.748 29.521 28.738 0.057 0.000 1.195 64 Q HN 0.477 nan 8.270 nan 0.000 0.417 65 I N 4.960 125.502 120.570 -0.047 0.000 2.406 65 I HA 0.286 4.455 4.170 -0.002 0.000 0.290 65 I C -0.763 175.292 176.117 -0.103 0.000 0.999 65 I CA -0.675 60.516 61.300 -0.181 0.000 1.124 65 I CB 1.463 39.283 38.000 -0.300 0.000 1.289 65 I HN 0.511 nan 8.210 nan 0.000 0.441 66 L N 6.813 127.980 121.223 -0.094 0.000 2.272 66 L HA 0.480 4.819 4.340 -0.002 0.000 0.289 66 L C -0.427 176.400 176.870 -0.072 0.000 1.032 66 L CA -0.567 54.239 54.840 -0.057 0.000 0.810 66 L CB 0.758 42.798 42.059 -0.032 0.000 1.205 66 L HN 0.572 nan 8.230 nan 0.000 0.422 67 N N 4.393 123.060 118.700 -0.056 0.000 2.392 67 N HA 0.417 5.156 4.740 -0.002 0.000 0.283 67 N C -0.687 174.804 175.510 -0.033 0.000 1.003 67 N CA -0.517 52.499 53.050 -0.056 0.000 0.892 67 N CB 3.143 41.596 38.487 -0.058 0.000 1.193 67 N HN 0.531 nan 8.380 nan 0.000 0.487 68 I N 1.748 122.300 120.570 -0.030 0.000 2.474 68 I HA 0.059 4.228 4.170 -0.002 0.000 0.287 68 I C 0.975 177.072 176.117 -0.032 0.000 1.048 68 I CA -0.064 61.228 61.300 -0.014 0.000 1.383 68 I CB 0.693 38.686 38.000 -0.011 0.000 1.412 68 I HN 0.570 nan 8.210 nan 0.000 0.531 69 T N 2.850 117.378 114.554 -0.043 0.000 2.849 69 T HA 0.279 4.628 4.350 -0.002 0.000 0.276 69 T C 1.010 175.612 174.700 -0.163 0.000 0.971 69 T CA -0.644 61.394 62.100 -0.103 0.000 0.949 69 T CB 1.077 69.865 68.868 -0.133 0.000 1.093 69 T HN 0.577 nan 8.240 nan 0.000 0.545 70 E N 0.272 120.303 120.200 -0.282 0.000 2.085 70 E HA -0.178 4.170 4.350 -0.002 0.000 0.194 70 E C 1.965 178.136 176.600 -0.715 0.000 0.994 70 E CA 1.440 57.556 56.400 -0.473 0.000 0.801 70 E CB -0.249 29.068 29.700 -0.639 0.000 0.743 70 E HN 0.786 nan 8.360 nan 0.000 0.453 71 K N 0.403 120.360 120.400 -0.738 0.000 2.097 71 K HA -0.072 4.247 4.320 -0.002 0.000 0.205 71 K C 2.151 178.725 176.600 -0.044 0.000 1.050 71 K CA 1.417 57.427 56.287 -0.462 0.000 0.938 71 K CB -0.333 31.963 32.500 -0.340 0.000 0.718 71 K HN 0.107 nan 8.250 nan 0.000 0.442 72 G N 1.260 110.070 108.800 0.016 0.000 2.402 72 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 72 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 72 G C 1.468 176.448 174.900 0.132 0.000 1.162 72 G CA 0.765 45.987 45.100 0.203 0.000 0.777 72 G HN 0.227 nan 8.290 nan 0.000 0.539 73 L N 0.382 121.649 121.223 0.073 0.000 2.046 73 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 73 L C 2.551 179.595 176.870 0.289 0.000 1.077 73 L CA 1.326 56.258 54.840 0.154 0.000 0.747 73 L CB -0.377 41.797 42.059 0.192 0.000 0.896 73 L HN 0.163 nan 8.230 nan 0.000 0.432 74 D N -0.118 120.421 120.400 0.232 0.000 2.149 74 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 74 D C 2.140 178.612 176.300 0.287 0.000 0.990 74 D CA 0.965 55.149 54.000 0.306 0.000 0.839 74 D CB 0.101 41.105 40.800 0.340 0.000 0.948 74 D HN 0.040 nan 8.370 nan 0.000 0.460 75 V N 0.430 120.500 119.914 0.260 0.000 2.332 75 V HA -0.239 3.879 4.120 -0.002 0.000 0.248 75 V C 2.664 178.900 176.094 0.238 0.000 1.055 75 V CA 1.311 63.758 62.300 0.245 0.000 1.038 75 V CB -0.414 31.545 31.823 0.227 0.000 0.651 75 V HN 0.295 nan 8.190 nan 0.000 0.450 76 L N -1.864 119.467 121.223 0.179 0.000 2.044 76 L HA -0.147 4.192 4.340 -0.002 0.000 0.205 76 L C 2.531 179.442 176.870 0.068 0.000 1.075 76 L CA 1.680 56.586 54.840 0.110 0.000 0.747 76 L CB -0.728 41.279 42.059 -0.088 0.000 0.903 76 L HN 0.275 nan 8.230 nan 0.000 0.435 77 Y N 0.314 120.681 120.300 0.112 0.000 2.274 77 Y HA -0.223 4.326 4.550 -0.002 0.000 0.290 77 Y C 2.854 178.807 175.900 0.089 0.000 1.145 77 Y CA 1.664 59.823 58.100 0.099 0.000 1.203 77 Y CB -0.882 37.619 38.460 0.068 0.000 0.984 77 Y HN 0.126 nan 8.280 nan 0.000 0.533 78 T N -0.732 113.952 114.554 0.217 0.000 2.821 78 T HA -0.186 4.162 4.350 -0.002 0.000 0.267 78 T C 1.718 176.434 174.700 0.027 0.000 1.046 78 T CA 1.571 63.731 62.100 0.100 0.000 1.139 78 T CB -0.160 68.783 68.868 0.125 0.000 0.871 78 T HN 0.210 nan 8.240 nan 0.000 0.454 79 E N 0.645 120.886 120.200 0.068 0.000 2.072 79 E HA -0.047 4.302 4.350 -0.002 0.000 0.191 79 E C 1.689 178.292 176.600 0.005 0.000 0.985 79 E CA 0.829 57.227 56.400 -0.004 0.000 0.801 79 E CB -0.453 29.251 29.700 0.007 0.000 0.750 79 E HN 0.511 nan 8.360 nan 0.000 0.452 80 F N 0.558 120.472 119.950 -0.061 0.000 2.095 80 F HA -0.180 4.346 4.527 -0.003 0.000 0.298 80 F C 2.033 177.732 175.800 -0.168 0.000 1.104 80 F CA 1.892 59.849 58.000 -0.073 0.000 1.232 80 F CB -0.595 38.373 39.000 -0.052 0.000 0.987 80 F HN 0.107 nan 8.300 nan 0.000 0.475 81 A N 0.019 122.673 122.820 -0.276 0.000 1.902 81 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 81 A C 1.960 179.257 177.584 -0.479 0.000 1.181 81 A CA 1.917 53.390 52.037 -0.941 0.000 0.623 81 A CB -1.068 17.064 19.000 -1.447 0.000 0.818 81 A HN 0.460 nan 8.150 nan 0.000 0.443 82 D N 0.144 120.391 120.400 -0.255 0.000 2.116 82 D HA -0.155 4.484 4.640 -0.002 0.000 0.193 82 D C 1.877 178.096 176.300 -0.135 0.000 0.998 82 D CA 1.280 55.197 54.000 -0.138 0.000 0.836 82 D CB -0.369 40.368 40.800 -0.105 0.000 0.951 82 D HN 0.466 nan 8.370 nan 0.000 0.449 83 L N 0.477 121.587 121.223 -0.188 0.000 2.109 83 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 83 L C 2.487 179.247 176.870 -0.184 0.000 1.086 83 L CA 0.678 55.413 54.840 -0.175 0.000 0.760 83 L CB -0.222 41.725 42.059 -0.186 0.000 0.910 83 L HN -0.074 nan 8.230 nan 0.000 0.437 84 S N -0.282 115.254 115.700 -0.274 0.000 2.370 84 S HA -0.240 4.228 4.470 -0.002 0.000 0.226 84 S C 2.017 176.640 174.600 0.039 0.000 1.033 84 S CA 1.542 59.667 58.200 -0.125 0.000 1.011 84 S CB -0.317 62.889 63.200 0.009 0.000 0.852 84 S HN 0.381 nan 8.310 nan 0.000 0.457 85 R N 1.004 121.550 120.500 0.075 0.000 2.062 85 R HA 0.026 4.364 4.340 -0.002 0.000 0.231 85 R C 2.202 178.527 176.300 0.041 0.000 1.136 85 R CA 1.439 57.603 56.100 0.107 0.000 0.948 85 R CB -0.411 29.959 30.300 0.117 0.000 0.845 85 R HN 0.352 nan 8.270 nan 0.000 0.430 86 I N 0.790 121.361 120.570 0.001 0.000 2.315 86 I HA -0.229 3.939 4.170 -0.002 0.000 0.248 86 I C 1.624 177.735 176.117 -0.009 0.000 1.117 86 I CA 1.064 62.359 61.300 -0.009 0.000 1.404 86 I CB 0.089 38.072 38.000 -0.029 0.000 1.071 86 I HN 0.265 nan 8.210 nan 0.000 0.419 87 L N 0.537 121.749 121.223 -0.019 0.000 2.607 87 L HA 0.297 4.635 4.340 -0.002 0.000 0.228 87 L C 1.094 177.965 176.870 0.001 0.000 1.123 87 L CA -0.043 54.788 54.840 -0.015 0.000 0.890 87 L CB -0.149 41.891 42.059 -0.032 0.000 1.103 87 L HN 0.259 nan 8.230 nan 0.000 0.468 88 A N 1.194 124.023 122.820 0.016 0.000 2.610 88 A HA -0.210 4.109 4.320 -0.002 0.000 0.299 88 A C 0.065 177.669 177.584 0.032 0.000 1.487 88 A CA 0.587 52.642 52.037 0.031 0.000 0.743 88 A CB -2.424 16.591 19.000 0.026 0.000 1.070 88 A HN 0.392 nan 8.150 nan 0.000 0.439 89 I N 0.247 120.836 120.570 0.033 0.000 2.336 89 I HA 0.299 4.468 4.170 -0.002 0.000 0.292 89 I C 0.340 176.503 176.117 0.076 0.000 0.991 89 I CA -0.789 60.534 61.300 0.038 0.000 1.227 89 I CB 1.506 39.508 38.000 0.004 0.000 1.366 89 I HN 0.305 nan 8.210 nan 0.000 0.466 90 K N 5.564 126.009 120.400 0.074 0.000 2.297 90 K HA 0.294 4.613 4.320 -0.002 0.000 0.286 90 K C -0.206 176.457 176.600 0.105 0.000 1.053 90 K CA -0.175 56.159 56.287 0.077 0.000 0.940 90 K CB 0.353 32.890 32.500 0.062 0.000 1.019 90 K HN 0.393 nan 8.250 nan 0.000 0.475 91 N N 3.031 121.786 118.700 0.092 0.000 2.664 91 N HA 0.105 4.844 4.740 -0.002 0.000 0.287 91 N C -1.157 174.348 175.510 -0.009 0.000 1.869 91 N CA -0.338 52.798 53.050 0.143 0.000 0.832 91 N CB 0.474 39.204 38.487 0.405 0.000 1.293 91 N HN 0.556 nan 8.380 nan 0.000 0.498 92 N N 0.229 118.921 118.700 -0.013 0.000 2.467 92 N HA 0.288 5.027 4.740 -0.002 0.000 0.262 92 N C -0.106 175.350 175.510 -0.090 0.000 1.234 92 N CA 0.078 53.084 53.050 -0.074 0.000 0.952 92 N CB 1.971 40.469 38.487 0.020 0.000 1.158 92 N HN -0.111 nan 8.380 nan 0.000 0.463 93 V N 1.049 120.856 119.914 -0.179 0.000 2.789 93 V HA 0.377 4.495 4.120 -0.002 0.000 0.311 93 V C -0.374 175.610 176.094 -0.184 0.000 1.073 93 V CA -0.792 61.419 62.300 -0.147 0.000 0.921 93 V CB 2.437 34.170 31.823 -0.150 0.000 1.009 93 V HN 0.310 nan 8.190 nan 0.000 0.426 94 V N 5.591 125.429 119.914 -0.126 0.000 2.448 94 V HA 0.612 4.731 4.120 -0.002 0.000 0.295 94 V C -0.368 175.667 176.094 -0.099 0.000 1.025 94 V CA -0.486 61.742 62.300 -0.121 0.000 0.859 94 V CB 1.525 33.296 31.823 -0.088 0.000 0.988 94 V HN 0.765 nan 8.190 nan 0.000 0.431 95 I N 1.990 122.497 120.570 -0.104 0.000 2.608 95 I HA 0.924 5.092 4.170 -0.002 0.000 0.295 95 I C -0.080 175.994 176.117 -0.072 0.000 1.049 95 I CA -0.500 60.748 61.300 -0.086 0.000 1.063 95 I CB 2.522 40.464 38.000 -0.097 0.000 1.248 95 I HN 0.635 nan 8.210 nan 0.000 0.424 96 T N 1.363 115.883 114.554 -0.057 0.000 2.887 96 T HA 0.953 5.301 4.350 -0.002 0.000 0.288 96 T C -0.123 174.553 174.700 -0.041 0.000 1.021 96 T CA -0.357 61.715 62.100 -0.046 0.000 1.000 96 T CB 1.919 70.764 68.868 -0.038 0.000 1.034 96 T HN 1.224 nan 8.240 nan 0.000 0.467 97 G N 0.699 109.477 108.800 -0.036 0.000 2.588 97 G HA2 0.604 4.563 3.960 -0.002 0.000 0.281 97 G HA3 0.604 4.563 3.960 -0.002 0.000 0.281 97 G C -1.358 173.527 174.900 -0.025 0.000 1.223 97 G CA -0.731 44.351 45.100 -0.030 0.000 0.871 97 G HN 0.896 nan 8.290 nan 0.000 0.492 98 T N 0.456 114.997 114.554 -0.021 0.000 2.861 98 T HA 0.569 4.917 4.350 -0.002 0.000 0.287 98 T C 0.008 174.698 174.700 -0.017 0.000 1.003 98 T CA -0.362 61.727 62.100 -0.018 0.000 0.977 98 T CB 1.926 70.785 68.868 -0.014 0.000 0.996 98 T HN 0.529 nan 8.240 nan 0.000 0.448 99 V N 2.843 122.747 119.914 -0.016 0.000 2.763 99 V HA 0.405 4.524 4.120 -0.002 0.000 0.306 99 V C 0.834 176.923 176.094 -0.009 0.000 1.059 99 V CA 0.196 62.488 62.300 -0.014 0.000 1.138 99 V CB 1.180 32.994 31.823 -0.016 0.000 0.940 99 V HN 1.007 nan 8.190 nan 0.000 0.489 100 T N 2.835 117.386 114.554 -0.005 0.000 2.896 100 T HA 0.416 4.764 4.350 -0.002 0.000 0.297 100 T C 0.174 174.876 174.700 0.003 0.000 1.108 100 T CA -0.312 61.787 62.100 -0.002 0.000 1.004 100 T CB 1.692 70.559 68.868 -0.002 0.000 1.159 100 T HN 0.769 nan 8.240 nan 0.000 0.499 115 Y N 0.804 120.875 120.300 -0.382 0.000 2.243 115 Y HA 0.204 4.753 4.550 -0.002 0.000 0.293 115 Y C 3.182 178.622 175.900 -0.767 0.000 1.124 115 Y CA 2.063 59.841 58.100 -0.537 0.000 1.159 115 Y CB -0.472 37.726 38.460 -0.436 0.000 1.008 115 Y HN 0.581 nan 8.280 nan 0.000 0.527 116 I N 0.008 120.426 120.570 -0.254 0.000 2.264 116 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 116 I C 2.225 178.282 176.117 -0.100 0.000 1.111 116 I CA 2.145 63.386 61.300 -0.099 0.000 1.382 116 I CB -1.428 36.567 38.000 -0.009 0.000 1.060 116 I HN 0.291 nan 8.210 nan 0.000 0.418 117 I N -0.625 119.848 120.570 -0.161 0.000 2.394 117 I HA -0.272 3.897 4.170 -0.002 0.000 0.251 117 I C 2.627 178.673 176.117 -0.118 0.000 1.136 117 I CA 1.484 62.709 61.300 -0.125 0.000 1.425 117 I CB -0.671 37.237 38.000 -0.154 0.000 1.079 117 I HN 0.488 nan 8.210 nan 0.000 0.425 118 Q N 0.193 119.878 119.800 -0.192 0.000 2.123 118 Q HA -0.109 4.230 4.340 -0.002 0.000 0.199 118 Q C 2.228 178.194 176.000 -0.057 0.000 0.966 118 Q CA 1.306 57.017 55.803 -0.154 0.000 0.845 118 Q CB -0.036 28.576 28.738 -0.211 0.000 0.907 118 Q HN 0.364 nan 8.270 nan 0.000 0.439 119 F N 1.436 121.345 119.950 -0.067 0.000 2.095 119 F HA -0.238 4.288 4.527 -0.002 0.000 0.298 119 F C 2.317 178.045 175.800 -0.119 0.000 1.104 119 F CA 1.272 59.195 58.000 -0.128 0.000 1.232 119 F CB -0.921 38.018 39.000 -0.103 0.000 0.987 119 F HN 0.131 nan 8.300 nan 0.000 0.475 120 Q N -0.192 119.676 119.800 0.113 0.000 2.030 120 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 120 Q C 2.138 178.149 176.000 0.019 0.000 0.986 120 Q CA 1.713 57.545 55.803 0.049 0.000 0.843 120 Q CB -0.222 28.531 28.738 0.026 0.000 0.904 120 Q HN 0.354 nan 8.270 nan 0.000 0.420 121 E N 0.575 120.776 120.200 0.001 0.000 2.076 121 E HA -0.071 4.277 4.350 -0.002 0.000 0.190 121 E C 1.728 178.328 176.600 -0.001 0.000 0.979 121 E CA 1.007 57.404 56.400 -0.006 0.000 0.807 121 E CB 0.046 29.733 29.700 -0.021 0.000 0.761 121 E HN 0.295 nan 8.360 nan 0.000 0.454 122 K N 0.137 120.535 120.400 -0.004 0.000 2.211 122 K HA 0.174 4.492 4.320 -0.002 0.000 0.201 122 K C 1.971 178.556 176.600 -0.024 0.000 1.052 122 K CA 0.342 56.627 56.287 -0.004 0.000 0.973 122 K CB 0.346 32.846 32.500 0.000 0.000 0.766 122 K HN 0.045 nan 8.250 nan 0.000 0.466 123 L N -0.384 120.794 121.223 -0.076 0.000 2.616 123 L HA 0.251 4.590 4.340 -0.002 0.000 0.229 123 L C 0.742 177.605 176.870 -0.011 0.000 1.110 123 L CA -0.033 54.703 54.840 -0.172 0.000 0.884 123 L CB 0.278 41.925 42.059 -0.687 0.000 1.115 123 L HN 0.240 nan 8.230 nan 0.000 0.481 124 G N 1.829 110.636 108.800 0.011 0.000 2.338 124 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.296 124 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.296 124 G C -0.227 174.711 174.900 0.063 0.000 1.040 124 G CA 0.640 45.766 45.100 0.043 0.000 1.004 124 G HN 0.371 nan 8.290 nan 0.000 0.509 125 I N -2.404 118.198 120.570 0.053 0.000 3.095 125 I HA 0.940 5.108 4.170 -0.002 0.000 0.310 125 I C 0.393 176.551 176.117 0.069 0.000 1.196 125 I CA -0.858 60.488 61.300 0.076 0.000 0.985 125 I CB 1.558 39.629 38.000 0.118 0.000 1.250 125 I HN 1.656 nan 8.210 nan 0.000 0.446 126 I N 2.271 122.887 120.570 0.076 0.000 2.307 126 I HA 0.813 4.982 4.170 -0.002 0.000 0.289 126 I C -2.507 173.668 176.117 0.097 0.000 1.021 126 I CA -2.430 58.917 61.300 0.079 0.000 1.224 126 I CB 0.213 38.254 38.000 0.068 0.000 1.376 126 I HN 0.685 nan 8.210 nan 0.000 0.470 127 P HA 0.198 nan 4.420 nan 0.000 0.269 127 P C -0.629 176.751 177.300 0.134 0.000 1.209 127 P CA 0.319 63.485 63.100 0.110 0.000 0.776 127 P CB 0.333 32.134 31.700 0.169 0.000 0.876 133 N N 2.648 121.353 118.700 0.009 0.000 2.296 133 N HA 0.696 5.435 4.740 -0.002 0.000 0.294 133 N C -1.643 173.865 175.510 -0.005 0.000 1.033 133 N CA -0.548 52.504 53.050 0.004 0.000 0.839 133 N CB 2.354 40.846 38.487 0.009 0.000 1.395 133 N HN 0.418 nan 8.380 nan 0.000 0.479 134 I N 1.622 122.186 120.570 -0.010 0.000 2.499 134 I HA 0.230 4.399 4.170 -0.002 0.000 0.288 134 I C -0.236 175.871 176.117 -0.017 0.000 1.048 134 I CA -0.645 60.645 61.300 -0.017 0.000 1.062 134 I CB 2.344 40.329 38.000 -0.025 0.000 1.238 134 I HN 0.230 nan 8.210 nan 0.000 0.426 135 K N 6.651 127.041 120.400 -0.016 0.000 2.267 135 K HA 0.386 4.705 4.320 -0.002 0.000 0.282 135 K C -0.563 176.024 176.600 -0.022 0.000 1.078 135 K CA -0.385 55.892 56.287 -0.016 0.000 0.903 135 K CB 1.281 33.774 32.500 -0.012 0.000 1.111 135 K HN 0.520 nan 8.250 nan 0.000 0.475 136 V N 3.200 123.098 119.914 -0.026 0.000 2.732 136 V HA 0.182 4.300 4.120 -0.002 0.000 0.297 136 V C -0.222 175.855 176.094 -0.028 0.000 1.060 136 V CA -0.480 61.800 62.300 -0.033 0.000 1.038 136 V CB 1.078 32.873 31.823 -0.046 0.000 1.003 136 V HN 0.725 nan 8.190 nan 0.000 0.481 137 D N 4.149 124.531 120.400 -0.030 0.000 2.382 137 D HA 0.107 4.746 4.640 -0.002 0.000 0.240 137 D C 1.079 177.364 176.300 -0.025 0.000 1.146 137 D CA -0.048 53.937 54.000 -0.025 0.000 0.897 137 D CB 1.058 41.843 40.800 -0.025 0.000 1.197 137 D HN 0.670 nan 8.370 nan 0.000 0.432 138 Q N 0.976 120.764 119.800 -0.020 0.000 2.234 138 Q HA -0.141 4.198 4.340 -0.002 0.000 0.206 138 Q C 1.655 177.642 176.000 -0.021 0.000 0.980 138 Q CA 1.058 56.850 55.803 -0.019 0.000 0.869 138 Q CB -0.179 28.551 28.738 -0.014 0.000 0.912 138 Q HN 0.562 nan 8.270 nan 0.000 0.436 139 A N -0.134 122.673 122.820 -0.021 0.000 2.123 139 A HA 0.024 4.343 4.320 -0.002 0.000 0.214 139 A C 2.052 179.620 177.584 -0.027 0.000 1.152 139 A CA 0.757 52.782 52.037 -0.020 0.000 0.728 139 A CB 0.135 19.124 19.000 -0.017 0.000 0.814 139 A HN 0.185 nan 8.150 nan 0.000 0.464 140 S N -0.196 115.483 115.700 -0.034 0.000 2.556 140 S HA 0.222 4.690 4.470 -0.002 0.000 0.216 140 S C 1.425 175.989 174.600 -0.059 0.000 0.970 140 S CA -0.213 57.959 58.200 -0.047 0.000 0.912 140 S CB -0.203 62.966 63.200 -0.051 0.000 0.790 140 S HN 0.517 nan 8.310 nan 0.000 0.504 141 L N 1.610 122.802 121.223 -0.052 0.000 2.079 141 L HA -0.080 4.258 4.340 -0.002 0.000 0.210 141 L C -0.925 175.884 176.870 -0.102 0.000 1.081 141 L CA 1.377 56.178 54.840 -0.065 0.000 0.752 141 L CB -1.828 40.205 42.059 -0.044 0.000 0.896 141 L HN 0.188 nan 8.230 nan 0.000 0.433 142 P HA -0.134 nan 4.420 nan 0.000 0.218 142 P C 1.329 178.537 177.300 -0.154 0.000 1.149 142 P CA 1.034 64.079 63.100 -0.092 0.000 0.817 142 P CB 0.078 31.780 31.700 0.005 0.000 0.785 143 E N -0.685 119.451 120.200 -0.107 0.000 2.072 143 E HA -0.100 4.249 4.350 -0.002 0.000 0.190 143 E C 1.895 178.406 176.600 -0.147 0.000 0.982 143 E CA 0.659 56.999 56.400 -0.100 0.000 0.803 143 E CB -1.166 28.486 29.700 -0.080 0.000 0.755 143 E HN 0.162 nan 8.360 nan 0.000 0.453 144 L N 1.698 122.828 121.223 -0.155 0.000 2.012 144 L HA -0.154 4.184 4.340 -0.002 0.000 0.210 144 L C 2.191 178.938 176.870 -0.206 0.000 1.073 144 L CA 1.760 56.503 54.840 -0.162 0.000 0.748 144 L CB -0.359 41.629 42.059 -0.117 0.000 0.891 144 L HN -0.046 nan 8.230 nan 0.000 0.431 145 R N -0.521 119.788 120.500 -0.317 0.000 2.105 145 R HA -0.197 4.142 4.340 -0.002 0.000 0.239 145 R C 2.372 178.294 176.300 -0.631 0.000 1.135 145 R CA 1.580 57.355 56.100 -0.540 0.000 0.967 145 R CB -0.409 29.344 30.300 -0.912 0.000 0.861 145 R HN 0.400 nan 8.270 nan 0.000 0.442 146 K N 1.135 121.228 120.400 -0.511 0.000 2.009 146 K HA -0.151 4.168 4.320 -0.002 0.000 0.210 146 K C 2.100 178.837 176.600 0.229 0.000 1.049 146 K CA 1.440 57.730 56.287 0.006 0.000 0.929 146 K CB -0.139 32.452 32.500 0.152 0.000 0.714 146 K HN 0.085 nan 8.250 nan 0.000 0.440 147 I N 0.941 121.533 120.570 0.038 0.000 2.151 147 I HA -0.344 3.825 4.170 -0.002 0.000 0.243 147 I C 2.415 178.508 176.117 -0.040 0.000 1.080 147 I CA 1.475 62.708 61.300 -0.113 0.000 1.339 147 I CB -0.251 37.499 38.000 -0.415 0.000 1.039 147 I HN 0.194 nan 8.210 nan 0.000 0.409 148 R N 0.466 120.953 120.500 -0.022 0.000 2.193 148 R HA -0.115 4.224 4.340 -0.002 0.000 0.229 148 R C 2.290 178.711 176.300 0.202 0.000 1.110 148 R CA 1.225 57.377 56.100 0.088 0.000 0.988 148 R CB -0.591 29.740 30.300 0.052 0.000 0.871 148 R HN 0.491 nan 8.270 nan 0.000 0.458 149 G N 0.361 109.282 108.800 0.202 0.000 2.484 149 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.218 149 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.218 149 G C 0.362 175.324 174.900 0.103 0.000 1.130 149 G CA 0.021 45.213 45.100 0.153 0.000 0.784 149 G HN 0.035 nan 8.290 nan 0.000 0.543 150 F N -0.500 119.627 119.950 0.295 0.000 2.375 150 F HA 0.469 4.995 4.527 -0.002 0.000 0.313 150 F C 1.803 177.833 175.800 0.384 0.000 1.176 150 F CA -0.503 57.711 58.000 0.357 0.000 1.142 150 F CB 1.103 40.377 39.000 0.458 0.000 1.275 150 F HN -0.218 nan 8.300 nan 0.000 0.544 151 R N 0.623 121.388 120.500 0.443 0.000 2.140 151 R HA 0.233 4.572 4.340 -0.002 0.000 0.213 151 R C 1.020 177.302 176.300 -0.029 0.000 1.059 151 R CA 0.492 56.718 56.100 0.209 0.000 1.000 151 R CB -0.306 30.081 30.300 0.146 0.000 0.910 151 R HN 0.955 nan 8.270 nan 0.000 0.455 152 G N 1.479 110.167 108.800 -0.187 0.000 2.641 152 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.254 152 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.254 152 G C -0.203 174.545 174.900 -0.254 0.000 1.315 152 G CA -0.417 44.267 45.100 -0.694 0.000 0.907 152 G HN 0.181 nan 8.290 nan 0.000 0.572 153 I N 1.398 121.830 120.570 -0.230 0.000 2.396 153 I HA 0.167 4.336 4.170 -0.002 0.000 0.289 153 I C 1.128 177.244 176.117 -0.001 0.000 1.056 153 I CA -0.400 60.872 61.300 -0.047 0.000 1.365 153 I CB 1.019 39.015 38.000 -0.008 0.000 1.407 153 I HN 0.533 nan 8.210 nan 0.000 0.509 154 H N 7.648 126.702 119.070 -0.027 0.000 2.975 154 H HA 0.179 4.733 4.556 -0.002 0.000 0.303 154 H C -0.789 174.560 175.328 0.034 0.000 1.023 154 H CA -0.106 55.946 56.048 0.007 0.000 1.473 154 H CB 0.733 30.505 29.762 0.017 0.000 1.498 154 H HN 0.338 nan 8.280 nan 0.000 0.549 155 I N 5.110 125.435 120.570 -0.409 0.000 2.382 155 I HA 0.041 4.209 4.170 -0.002 0.000 0.286 155 I C 0.383 176.239 176.117 -0.436 0.000 1.002 155 I CA -0.785 60.353 61.300 -0.271 0.000 1.135 155 I CB 1.109 39.086 38.000 -0.039 0.000 1.288 155 I HN 0.618 nan 8.210 nan 0.000 0.448 156 E N 4.073 124.095 120.200 -0.297 0.000 2.415 156 E HA 0.330 4.679 4.350 -0.002 0.000 0.263 156 E C 0.600 177.236 176.600 0.060 0.000 0.995 156 E CA 0.254 56.594 56.400 -0.100 0.000 0.915 156 E CB 0.902 30.640 29.700 0.063 0.000 0.951 156 E HN 0.758 nan 8.360 nan 0.000 0.449 157 G N 2.732 111.586 108.800 0.090 0.000 2.653 157 G HA2 0.478 4.437 3.960 -0.002 0.000 0.265 157 G HA3 0.478 4.437 3.960 -0.002 0.000 0.265 157 G C -0.759 174.216 174.900 0.125 0.000 1.237 157 G CA 0.052 45.181 45.100 0.048 0.000 0.946 157 G HN 0.572 nan 8.290 nan 0.000 0.522 158 F N -4.258 115.693 119.950 0.002 0.000 2.858 158 F HA 0.780 5.306 4.527 -0.002 0.000 0.319 158 F C -0.304 175.543 175.800 0.079 0.000 1.166 158 F CA -1.187 56.806 58.000 -0.012 0.000 0.899 158 F CB 0.702 39.627 39.000 -0.125 0.000 1.332 158 F HN 0.759 nan 8.300 nan 0.000 0.461 159 K N -0.064 120.515 120.400 0.297 0.000 2.182 159 K HA 0.884 5.203 4.320 -0.002 0.000 0.262 159 K C -0.357 176.431 176.600 0.313 0.000 0.957 159 K CA -0.185 56.230 56.287 0.214 0.000 0.842 159 K CB 0.524 33.091 32.500 0.111 0.000 1.099 159 K HN 1.390 nan 8.250 nan 0.000 0.438 164 T N 1.516 115.905 114.554 -0.275 0.000 2.749 164 T HA 0.728 5.077 4.350 -0.002 0.000 0.287 164 T C -0.441 174.008 174.700 -0.419 0.000 0.970 164 T CA -0.419 61.548 62.100 -0.221 0.000 0.980 164 T CB -0.013 68.783 68.868 -0.121 0.000 0.924 164 T HN 0.511 nan 8.240 nan 0.000 0.456 165 F N 2.429 122.129 119.950 -0.416 0.000 2.408 165 F HA 0.508 5.034 4.527 -0.002 0.000 0.344 165 F C 1.325 176.937 175.800 -0.312 0.000 1.112 165 F CA -0.663 57.058 58.000 -0.464 0.000 1.096 165 F CB 1.545 39.963 39.000 -0.971 0.000 1.129 165 F HN 0.702 nan 8.300 nan 0.000 0.486 166 G N 1.612 110.427 108.800 0.026 0.000 2.594 166 G HA2 0.326 4.285 3.960 -0.002 0.000 0.243 166 G HA3 0.326 4.285 3.960 -0.002 0.000 0.243 166 G C -0.399 174.576 174.900 0.125 0.000 1.229 166 G CA -0.704 44.425 45.100 0.048 0.000 0.843 166 G HN 0.645 nan 8.290 nan 0.000 0.578 167 S N -1.231 114.531 115.700 0.103 0.000 2.593 167 S HA 0.447 4.915 4.470 -0.002 0.000 0.269 167 S C 0.470 175.108 174.600 0.063 0.000 1.334 167 S CA -0.268 57.981 58.200 0.081 0.000 1.015 167 S CB 1.557 64.777 63.200 0.033 0.000 0.912 167 S HN 1.253 nan 8.310 nan 0.000 0.541 168 V N -0.996 118.928 119.914 0.016 0.000 3.019 168 V HA 0.684 4.803 4.120 -0.002 0.000 0.317 168 V C -1.032 175.063 176.094 0.002 0.000 1.094 168 V CA -1.100 61.208 62.300 0.013 0.000 1.000 168 V CB 1.566 33.377 31.823 -0.020 0.000 1.060 168 V HN 0.814 nan 8.190 nan 0.000 0.443 169 K N 2.383 122.805 120.400 0.036 0.000 2.182 169 K HA 0.829 5.148 4.320 -0.002 0.000 0.262 169 K C -0.683 175.885 176.600 -0.053 0.000 0.957 169 K CA -0.413 55.850 56.287 -0.039 0.000 0.842 169 K CB 2.144 34.645 32.500 0.001 0.000 1.099 169 K HN 1.087 nan 8.250 nan 0.000 0.438 170 A N 3.404 126.124 122.820 -0.168 0.000 2.319 170 A HA 0.659 4.978 4.320 -0.002 0.000 0.310 170 A C -1.292 176.230 177.584 -0.103 0.000 1.152 170 A CA -0.691 51.324 52.037 -0.037 0.000 0.783 170 A CB 0.235 19.221 19.000 -0.024 0.000 1.184 170 A HN 0.612 nan 8.150 nan 0.000 0.474 171 F N 3.325 123.410 119.950 0.226 0.000 2.402 171 F HA 0.439 4.964 4.527 -0.002 0.000 0.355 171 F C -2.177 173.750 175.800 0.211 0.000 1.123 171 F CA -2.285 55.832 58.000 0.195 0.000 1.021 171 F CB 1.917 40.971 39.000 0.091 0.000 1.160 171 F HN 0.328 nan 8.300 nan 0.000 0.451 172 P HA 0.217 nan 4.420 nan 0.000 0.265 172 P C -0.741 176.612 177.300 0.087 0.000 1.193 172 P CA 0.189 63.279 63.100 -0.017 0.000 0.765 172 P CB 0.821 32.569 31.700 0.079 0.000 0.823 173 A N 2.869 125.623 122.820 -0.111 0.000 2.583 173 A HA 0.778 5.097 4.320 -0.002 0.000 0.289 173 A C -1.251 176.303 177.584 -0.051 0.000 1.151 173 A CA -0.578 51.416 52.037 -0.071 0.000 0.695 173 A CB 1.612 20.554 19.000 -0.097 0.000 1.290 173 A HN 0.407 nan 8.150 nan 0.000 0.419 174 K N 0.433 120.800 120.400 -0.055 0.000 2.513 174 K HA 0.607 4.926 4.320 -0.002 0.000 0.251 174 K C -1.786 174.781 176.600 -0.056 0.000 0.939 174 K CA -0.228 56.043 56.287 -0.026 0.000 0.793 174 K CB 2.192 34.727 32.500 0.059 0.000 1.241 174 K HN 0.575 nan 8.250 nan 0.000 0.431 175 I N 2.833 123.373 120.570 -0.051 0.000 2.418 175 I HA 0.156 4.324 4.170 -0.002 0.000 0.287 175 I C 0.571 176.666 176.117 -0.036 0.000 1.008 175 I CA -0.062 61.209 61.300 -0.048 0.000 1.104 175 I CB 1.709 39.679 38.000 -0.049 0.000 1.264 175 I HN 0.888 nan 8.210 nan 0.000 0.438 176 Q N 4.447 124.228 119.800 -0.031 0.000 2.457 176 Q HA -0.299 4.039 4.340 -0.002 0.000 0.283 176 Q C 0.721 176.709 176.000 -0.019 0.000 1.234 176 Q CA 1.379 57.167 55.803 -0.024 0.000 0.877 176 Q CB -2.732 25.990 28.738 -0.025 0.000 1.250 176 Q HN 0.986 nan 8.270 nan 0.000 0.481 177 N N -2.426 116.266 118.700 -0.013 0.000 2.828 177 N HA -0.133 4.605 4.740 -0.002 0.000 0.248 177 N C -0.290 175.212 175.510 -0.014 0.000 1.044 177 N CA 1.363 54.410 53.050 -0.005 0.000 0.851 177 N CB -0.900 37.585 38.487 -0.004 0.000 1.136 177 N HN 0.961 nan 8.380 nan 0.000 0.572 178 I N 1.140 121.696 120.570 -0.024 0.000 2.331 178 I HA 0.344 4.513 4.170 -0.002 0.000 0.292 178 I C -1.941 174.146 176.117 -0.050 0.000 0.998 178 I CA -2.095 59.185 61.300 -0.033 0.000 1.267 178 I CB 0.813 38.792 38.000 -0.035 0.000 1.386 178 I HN -0.122 nan 8.210 nan 0.000 0.476 179 P HA 0.359 nan 4.420 nan 0.000 0.275 179 P C -0.672 176.526 177.300 -0.171 0.000 1.228 179 P CA -0.155 62.866 63.100 -0.131 0.000 0.786 179 P CB 0.911 32.530 31.700 -0.135 0.000 0.927 180 C N -0.027 119.086 119.300 -0.312 0.000 3.272 180 C HA 0.719 5.178 4.460 -0.002 0.000 0.363 180 C C -1.661 173.014 174.990 -0.525 0.000 1.514 180 C CA -0.997 57.873 59.018 -0.247 0.000 1.185 180 C CB 0.497 28.190 27.740 -0.079 0.000 1.716 180 C HN 0.383 nan 8.230 nan 0.000 0.440 181 F N 0.183 120.120 119.950 -0.022 0.000 2.556 181 F HA 0.628 5.154 4.527 -0.002 0.000 0.314 181 F C -0.042 175.757 175.800 -0.002 0.000 1.106 181 F CA -0.889 57.109 58.000 -0.003 0.000 0.911 181 F CB 1.997 40.959 39.000 -0.063 0.000 1.190 181 F HN 0.506 nan 8.300 nan 0.000 0.448 182 V N 4.970 125.022 119.914 0.230 0.000 2.432 182 V HA 0.244 4.363 4.120 -0.002 0.000 0.271 182 V C 0.048 176.289 176.094 0.244 0.000 1.046 182 V CA -0.376 62.034 62.300 0.183 0.000 0.945 182 V CB 0.678 32.582 31.823 0.134 0.000 0.992 182 V HN 0.391 nan 8.190 nan 0.000 0.471 183 I N 6.104 126.752 120.570 0.129 0.000 2.359 183 I HA 0.552 4.721 4.170 -0.002 0.000 0.294 183 I C -0.060 176.120 176.117 0.105 0.000 0.987 183 I CA -0.287 61.070 61.300 0.095 0.000 1.225 183 I CB 1.376 39.374 38.000 -0.004 0.000 1.366 183 I HN 0.631 nan 8.210 nan 0.000 0.466 184 M N 7.600 127.274 119.600 0.122 0.000 2.421 184 M HA 0.446 4.925 4.480 -0.002 0.000 0.287 184 M C -2.738 173.601 176.300 0.065 0.000 1.183 184 M CA -1.474 53.888 55.300 0.103 0.000 0.916 184 M CB 3.308 36.028 32.600 0.201 0.000 1.701 184 M HN 0.153 nan 8.290 nan 0.000 0.470 185 P HA 0.219 nan 4.420 nan 0.000 0.268 185 P C 0.067 177.390 177.300 0.038 0.000 1.205 185 P CA 0.297 63.405 63.100 0.013 0.000 0.771 185 P CB 0.504 32.194 31.700 -0.016 0.000 0.858 186 E N 1.938 122.172 120.200 0.056 0.000 2.072 186 E HA -0.121 4.227 4.350 -0.002 0.000 0.191 186 E C 1.454 178.086 176.600 0.054 0.000 0.985 186 E CA 1.558 58.008 56.400 0.083 0.000 0.801 186 E CB -1.156 28.613 29.700 0.114 0.000 0.750 186 E HN 0.599 nan 8.360 nan 0.000 0.452 187 R N 1.824 122.338 120.500 0.023 0.000 2.387 187 R HA 0.371 4.709 4.340 -0.002 0.000 0.321 187 R C 0.533 176.790 176.300 -0.073 0.000 1.174 187 R CA 0.311 56.406 56.100 -0.008 0.000 1.002 187 R CB -1.550 28.742 30.300 -0.013 0.000 1.028 187 R HN 0.354 nan 8.270 nan 0.000 0.482 188 T N 1.694 116.183 114.554 -0.109 0.000 2.905 188 T HA 0.183 4.532 4.350 -0.002 0.000 0.299 188 T C 0.397 174.785 174.700 -0.521 0.000 1.024 188 T CA 0.023 61.954 62.100 -0.282 0.000 1.151 188 T CB 0.726 69.404 68.868 -0.317 0.000 0.987 188 T HN 0.397 nan 8.240 nan 0.000 0.535 189 V N 4.114 123.755 119.914 -0.454 0.000 2.483 189 V HA 0.293 4.411 4.120 -0.002 0.000 0.295 189 V C -0.754 175.037 176.094 -0.505 0.000 1.035 189 V CA -0.877 61.168 62.300 -0.425 0.000 0.896 189 V CB 1.003 32.723 31.823 -0.173 0.000 0.986 189 V HN 0.766 nan 8.190 nan 0.000 0.447 190 Y N 2.960 123.255 120.300 -0.007 0.000 2.518 190 Y HA 0.586 5.135 4.550 -0.002 0.000 0.344 190 Y C 0.593 176.483 175.900 -0.016 0.000 0.982 190 Y CA -0.212 57.879 58.100 -0.014 0.000 1.234 190 Y CB 1.321 39.770 38.460 -0.017 0.000 1.114 190 Y HN 0.631 nan 8.280 nan 0.000 0.515 191 T N 0.394 114.991 114.554 0.071 0.000 2.868 191 T HA 0.240 4.588 4.350 -0.002 0.000 0.306 191 T C 0.019 174.730 174.700 0.020 0.000 1.224 191 T CA -0.822 61.298 62.100 0.034 0.000 1.012 191 T CB 1.116 69.987 68.868 0.006 0.000 1.221 191 T HN 0.583 nan 8.240 nan 0.000 0.499 192 D N 1.487 121.893 120.400 0.010 0.000 2.339 192 D HA 0.147 4.785 4.640 -0.002 0.000 0.217 192 D C 0.395 176.688 176.300 -0.012 0.000 1.050 192 D CA 0.067 54.064 54.000 -0.004 0.000 0.856 192 D CB -0.063 40.733 40.800 -0.006 0.000 0.922 192 D HN 0.266 nan 8.370 nan 0.000 0.518 193 V N 2.250 122.159 119.914 -0.008 0.000 2.370 193 V HA 0.330 4.449 4.120 -0.002 0.000 0.279 193 V C 0.487 176.574 176.094 -0.013 0.000 1.029 193 V CA -0.997 61.297 62.300 -0.010 0.000 0.870 193 V CB 0.988 32.809 31.823 -0.004 0.000 0.984 193 V HN 0.188 nan 8.190 nan 0.000 0.451 194 I N 1.789 122.349 120.570 -0.016 0.000 2.607 194 I HA 0.724 4.892 4.170 -0.002 0.000 0.305 194 I C -0.220 175.895 176.117 -0.003 0.000 0.995 194 I CA -0.573 60.720 61.300 -0.013 0.000 1.148 194 I CB 1.756 39.741 38.000 -0.025 0.000 1.323 194 I HN 0.494 nan 8.210 nan 0.000 0.461 195 E N 5.793 125.997 120.200 0.007 0.000 2.183 195 E HA 0.608 4.956 4.350 -0.002 0.000 0.271 195 E C -1.087 175.522 176.600 0.015 0.000 0.919 195 E CA -0.676 55.730 56.400 0.010 0.000 0.781 195 E CB 2.933 32.639 29.700 0.011 0.000 1.140 195 E HN 0.545 nan 8.360 nan 0.000 0.402 196 I N 3.711 124.288 120.570 0.011 0.000 2.465 196 I HA 0.389 4.557 4.170 -0.002 0.000 0.291 196 I C 0.080 176.204 176.117 0.011 0.000 1.014 196 I CA -0.935 60.374 61.300 0.016 0.000 1.093 196 I CB 1.391 39.394 38.000 0.004 0.000 1.267 196 I HN 0.446 nan 8.210 nan 0.000 0.431 197 I N 1.954 122.525 120.570 0.003 0.000 2.648 197 I HA 0.939 5.108 4.170 -0.002 0.000 0.304 197 I C -0.062 176.098 176.117 0.072 0.000 1.009 197 I CA -0.141 61.150 61.300 -0.015 0.000 1.114 197 I CB 1.871 39.752 38.000 -0.199 0.000 1.293 197 I HN 0.668 nan 8.210 nan 0.000 0.449 198 S N 2.270 118.017 115.700 0.077 0.000 2.661 198 S HA 0.479 4.948 4.470 -0.002 0.000 0.285 198 S C -0.594 174.073 174.600 0.112 0.000 1.138 198 S CA -0.638 57.623 58.200 0.101 0.000 0.855 198 S CB 1.432 64.650 63.200 0.031 0.000 1.136 198 S HN 0.782 nan 8.310 nan 0.000 0.484 213 R N 0.379 120.868 120.500 -0.017 0.000 2.641 213 R HA 0.629 4.967 4.340 -0.002 0.000 0.269 213 R C -0.220 176.066 176.300 -0.023 0.000 1.074 213 R CA -0.445 55.643 56.100 -0.020 0.000 1.133 213 R CB 1.426 31.715 30.300 -0.018 0.000 1.029 213 R HN 0.306 nan 8.270 nan 0.000 0.488 214 V N -0.168 119.730 119.914 -0.027 0.000 3.048 214 V HA 0.400 4.519 4.120 -0.002 0.000 0.303 214 V C -1.317 174.754 176.094 -0.038 0.000 1.214 214 V CA -0.476 61.805 62.300 -0.032 0.000 0.984 214 V CB 2.645 34.448 31.823 -0.033 0.000 1.054 214 V HN 0.807 nan 8.190 nan 0.000 0.430 215 S N 3.802 119.477 115.700 -0.042 0.000 2.519 215 S HA 0.835 5.304 4.470 -0.002 0.000 0.309 215 S C -1.293 173.269 174.600 -0.064 0.000 1.100 215 S CA -0.443 57.727 58.200 -0.051 0.000 1.059 215 S CB 1.377 64.550 63.200 -0.044 0.000 1.008 215 S HN 0.906 nan 8.310 nan 0.000 0.478 216 V N 5.168 125.032 119.914 -0.082 0.000 2.487 216 V HA 0.488 4.606 4.120 -0.002 0.000 0.298 216 V C -0.312 175.690 176.094 -0.153 0.000 1.028 216 V CA -0.851 61.385 62.300 -0.106 0.000 0.860 216 V CB 1.700 33.462 31.823 -0.100 0.000 0.991 216 V HN 0.871 nan 8.190 nan 0.000 0.427 217 E N 3.052 123.134 120.200 -0.198 0.000 2.249 217 E HA 0.628 4.976 4.350 -0.002 0.000 0.280 217 E C -1.211 175.083 176.600 -0.509 0.000 1.016 217 E CA -0.534 55.664 56.400 -0.336 0.000 0.830 217 E CB 2.300 31.789 29.700 -0.353 0.000 1.081 217 E HN 0.446 nan 8.360 nan 0.000 0.395 218 V N 3.443 123.015 119.914 -0.570 0.000 2.588 218 V HA 0.249 4.368 4.120 -0.002 0.000 0.304 218 V C -1.218 174.535 176.094 -0.567 0.000 1.042 218 V CA -0.936 61.072 62.300 -0.487 0.000 0.877 218 V CB 0.946 32.589 31.823 -0.299 0.000 0.996 218 V HN 0.592 nan 8.190 nan 0.000 0.425 219 Y N 2.614 122.900 120.300 -0.022 0.000 2.353 219 Y HA 0.537 5.085 4.550 -0.002 0.000 0.340 219 Y C 1.120 177.036 175.900 0.026 0.000 0.972 219 Y CA -0.607 57.479 58.100 -0.024 0.000 1.157 219 Y CB 1.610 40.060 38.460 -0.015 0.000 1.157 219 Y HN 0.775 nan 8.280 nan 0.000 0.495 220 T N 0.000 114.537 114.554 -0.028 0.000 3.816 220 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 220 T CA 0.000 61.964 62.100 -0.227 0.000 1.349 220 T CB 0.000 68.138 68.868 -1.216 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658