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 2p1y_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLILELA TPSQTSVYFc ASGDXXXXXX DATA SEQUENCE XRLFFGHGTK LSVLGSXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ADDAKKDAAK KDGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXQ DATA SEQUENCE VRQSPQSLTV WEGETAILNc SYENSAFDYF PWYQQFPGEG PALLISILSV DATA SEQUENCE SDKKEDGXRF TIFFNKREKK LSLHIADSQP GDSATYFcAA IDTNAYKVIF DATA SEQUENCE GKGTHLHVLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.573 177.584 -0.018 0.000 1.274 3 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 3 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 4 V N 1.612 121.558 119.914 0.053 0.000 2.487 4 V HA 0.796 4.915 4.120 -0.001 0.000 0.298 4 V C -0.113 176.040 176.094 0.098 0.000 1.028 4 V CA -0.302 62.044 62.300 0.077 0.000 0.860 4 V CB 1.808 33.709 31.823 0.130 0.000 0.991 4 V HN 0.980 nan 8.190 nan 0.000 0.427 5 T N 4.955 119.558 114.554 0.081 0.000 2.861 5 T HA 0.584 4.934 4.350 -0.001 0.000 0.287 5 T C -0.762 174.005 174.700 0.110 0.000 1.003 5 T CA -0.584 61.571 62.100 0.091 0.000 0.977 5 T CB 1.890 70.793 68.868 0.059 0.000 0.996 5 T HN 0.687 nan 8.240 nan 0.000 0.448 6 Q N 0.989 120.873 119.800 0.140 0.000 2.399 6 Q HA 0.787 5.127 4.340 -0.001 0.000 0.276 6 Q C -0.985 175.110 176.000 0.159 0.000 1.098 6 Q CA -0.985 54.934 55.803 0.193 0.000 0.827 6 Q CB 2.465 31.352 28.738 0.249 0.000 1.386 6 Q HN 0.626 nan 8.270 nan 0.000 0.443 7 S N 1.279 117.079 115.700 0.167 0.000 2.584 7 S HA 0.495 4.965 4.470 -0.001 0.000 0.280 7 S C -2.854 171.800 174.600 0.090 0.000 1.162 7 S CA -1.022 57.241 58.200 0.105 0.000 0.951 7 S CB 1.441 64.689 63.200 0.080 0.000 1.108 7 S HN 0.360 nan 8.310 nan 0.000 0.464 8 P HA 0.484 nan 4.420 nan 0.000 0.282 8 P C -0.022 177.323 177.300 0.075 0.000 1.287 8 P CA -0.513 62.618 63.100 0.053 0.000 0.792 8 P CB 0.801 32.517 31.700 0.027 0.000 1.163 9 R N -0.977 119.566 120.500 0.072 0.000 2.254 9 R HA 0.241 4.581 4.340 -0.001 0.000 0.193 9 R C 0.245 176.593 176.300 0.081 0.000 0.929 9 R CA 0.432 56.589 56.100 0.095 0.000 1.038 9 R CB 0.196 30.555 30.300 0.098 0.000 1.009 9 R HN 0.517 nan 8.270 nan 0.000 0.512 10 N N 0.641 119.376 118.700 0.059 0.000 2.287 10 N HA 0.215 4.955 4.740 -0.001 0.000 0.289 10 N C -1.650 173.880 175.510 0.033 0.000 1.066 10 N CA -0.671 52.409 53.050 0.049 0.000 0.841 10 N CB 2.585 41.100 38.487 0.047 0.000 1.599 10 N HN -0.203 nan 8.380 nan 0.000 0.476 11 K N 0.793 121.211 120.400 0.029 0.000 2.543 11 K HA 0.500 4.819 4.320 -0.001 0.000 0.255 11 K C -2.002 174.606 176.600 0.014 0.000 0.934 11 K CA -0.477 55.817 56.287 0.012 0.000 0.810 11 K CB 1.599 34.096 32.500 -0.006 0.000 1.315 11 K HN 0.236 nan 8.250 nan 0.000 0.433 12 V N 2.774 122.692 119.914 0.006 0.000 2.540 12 V HA 0.949 5.069 4.120 -0.001 0.000 0.302 12 V C -0.573 175.518 176.094 -0.005 0.000 1.035 12 V CA -0.357 61.946 62.300 0.006 0.000 0.873 12 V CB 1.354 33.182 31.823 0.009 0.000 0.992 12 V HN 0.957 nan 8.190 nan 0.000 0.428 13 A N 3.783 126.598 122.820 -0.008 0.000 2.532 13 A HA 0.919 5.239 4.320 -0.001 0.000 0.290 13 A C -1.277 176.298 177.584 -0.016 0.000 1.143 13 A CA -0.623 51.403 52.037 -0.019 0.000 0.728 13 A CB 2.034 21.012 19.000 -0.036 0.000 1.317 13 A HN 0.636 nan 8.150 nan 0.000 0.414 14 V N 0.237 120.139 119.914 -0.021 0.000 2.630 14 V HA 0.593 4.713 4.120 -0.001 0.000 0.305 14 V C 0.835 176.915 176.094 -0.024 0.000 1.046 14 V CA 0.151 62.440 62.300 -0.018 0.000 0.934 14 V CB 1.859 33.672 31.823 -0.017 0.000 1.003 14 V HN 1.164 nan 8.190 nan 0.000 0.451 15 T N 3.704 118.245 114.554 -0.020 0.000 2.902 15 T HA 0.427 4.776 4.350 -0.001 0.000 0.301 15 T C 1.113 175.795 174.700 -0.031 0.000 1.012 15 T CA 1.101 63.186 62.100 -0.026 0.000 1.151 15 T CB 0.105 68.961 68.868 -0.019 0.000 0.946 15 T HN 1.841 nan 8.240 nan 0.000 0.542 16 G N 3.075 111.850 108.800 -0.041 0.000 2.232 16 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.226 16 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.226 16 G C 0.680 175.551 174.900 -0.049 0.000 0.996 16 G CA 0.122 45.196 45.100 -0.043 0.000 0.626 16 G HN 1.272 nan 8.290 nan 0.000 0.509 17 G N 0.025 108.796 108.800 -0.049 0.000 2.716 17 G HA2 0.406 4.366 3.960 -0.001 0.000 0.251 17 G HA3 0.406 4.366 3.960 -0.001 0.000 0.251 17 G C -0.006 174.852 174.900 -0.070 0.000 1.224 17 G CA 0.577 45.646 45.100 -0.052 0.000 0.891 17 G HN 0.608 nan 8.290 nan 0.000 0.561 18 K N -0.696 119.662 120.400 -0.070 0.000 2.244 18 K HA 0.556 4.875 4.320 -0.001 0.000 0.260 18 K C -1.299 175.244 176.600 -0.095 0.000 0.951 18 K CA -0.604 55.631 56.287 -0.087 0.000 0.826 18 K CB 1.833 34.287 32.500 -0.077 0.000 1.108 18 K HN 0.208 nan 8.250 nan 0.000 0.433 19 V N 2.816 122.655 119.914 -0.125 0.000 2.604 19 V HA 0.383 4.503 4.120 -0.001 0.000 0.305 19 V C -0.667 175.325 176.094 -0.170 0.000 1.043 19 V CA -0.675 61.542 62.300 -0.139 0.000 0.888 19 V CB 2.167 33.893 31.823 -0.163 0.000 0.995 19 V HN 0.869 nan 8.190 nan 0.000 0.429 20 T N 6.036 120.499 114.554 -0.153 0.000 2.824 20 T HA 0.649 4.998 4.350 -0.001 0.000 0.282 20 T C -0.612 173.975 174.700 -0.188 0.000 0.993 20 T CA -0.344 61.652 62.100 -0.174 0.000 0.967 20 T CB 0.987 69.785 68.868 -0.116 0.000 0.960 20 T HN 0.361 nan 8.240 nan 0.000 0.441 21 L N 2.544 123.590 121.223 -0.295 0.000 2.307 21 L HA 0.604 4.944 4.340 -0.001 0.000 0.284 21 L C 0.192 177.044 176.870 -0.031 0.000 1.023 21 L CA -0.780 53.910 54.840 -0.250 0.000 0.810 21 L CB 1.683 43.399 42.059 -0.572 0.000 1.231 21 L HN 0.551 nan 8.230 nan 0.000 0.423 22 S N 1.291 117.084 115.700 0.155 0.000 2.509 22 S HA 0.517 4.987 4.470 -0.001 0.000 0.297 22 S C -0.821 174.008 174.600 0.382 0.000 1.118 22 S CA -0.562 57.787 58.200 0.248 0.000 1.074 22 S CB 1.954 65.234 63.200 0.134 0.000 1.038 22 S HN 0.699 nan 8.310 nan 0.000 0.498 23 c N 3.809 122.622 118.600 0.354 0.000 2.482 23 c HA 0.625 5.194 4.570 -0.001 0.000 0.317 23 c C -0.832 173.340 174.090 0.137 0.000 1.197 23 c CA -0.725 55.722 56.329 0.197 0.000 1.432 23 c CB 0.274 42.789 42.510 0.008 0.000 2.062 23 c HN 0.954 nan 8.230 nan 0.000 0.471 24 N N 3.997 122.752 118.700 0.091 0.000 2.354 24 N HA 0.481 5.220 4.740 -0.001 0.000 0.287 24 N C -1.098 174.436 175.510 0.039 0.000 1.016 24 N CA -0.100 52.989 53.050 0.065 0.000 0.871 24 N CB 1.867 40.386 38.487 0.054 0.000 1.299 24 N HN 0.899 nan 8.380 nan 0.000 0.482 25 Q N 0.654 120.466 119.800 0.020 0.000 2.351 25 Q HA 0.498 4.838 4.340 -0.001 0.000 0.273 25 Q C 0.127 176.096 176.000 -0.052 0.000 1.077 25 Q CA -0.783 55.012 55.803 -0.014 0.000 0.843 25 Q CB 1.502 30.234 28.738 -0.011 0.000 1.367 25 Q HN 0.497 nan 8.270 nan 0.000 0.449 26 T N -2.922 111.575 114.554 -0.097 0.000 3.040 26 T HA 0.205 4.554 4.350 -0.001 0.000 0.266 26 T C 0.306 174.889 174.700 -0.195 0.000 1.005 26 T CA -0.312 61.719 62.100 -0.114 0.000 0.906 26 T CB -0.123 68.689 68.868 -0.092 0.000 1.082 26 T HN 0.502 nan 8.240 nan 0.000 0.531 27 N N 2.721 121.232 118.700 -0.315 0.000 2.512 27 N HA 0.019 4.759 4.740 -0.001 0.000 0.183 27 N C 0.805 176.001 175.510 -0.525 0.000 1.073 27 N CA 0.223 52.923 53.050 -0.582 0.000 0.911 27 N CB -0.431 37.406 38.487 -1.084 0.000 0.964 27 N HN 0.508 nan 8.380 nan 0.000 0.447 28 N N 0.279 118.814 118.700 -0.274 0.000 2.776 28 N HA -0.205 4.534 4.740 -0.001 0.000 0.250 28 N C -1.053 174.443 175.510 -0.024 0.000 1.112 28 N CA 0.478 53.450 53.050 -0.131 0.000 0.733 28 N CB -1.389 37.034 38.487 -0.106 0.000 1.097 28 N HN 0.564 nan 8.380 nan 0.000 0.558 29 H N -0.205 118.860 119.070 -0.008 0.000 2.582 29 H HA 0.170 4.726 4.556 -0.001 0.000 0.345 29 H C 1.224 176.548 175.328 -0.008 0.000 1.104 29 H CA -0.808 55.248 56.048 0.014 0.000 1.390 29 H CB 0.925 30.715 29.762 0.047 0.000 1.461 29 H HN 0.111 nan 8.280 nan 0.000 0.551 30 N N 1.248 120.027 118.700 0.133 0.000 2.250 30 N HA -0.085 4.654 4.740 -0.001 0.000 0.181 30 N C -0.228 175.270 175.510 -0.019 0.000 1.017 30 N CA 0.783 53.863 53.050 0.049 0.000 0.866 30 N CB 0.144 38.668 38.487 0.062 0.000 0.985 30 N HN 0.572 nan 8.380 nan 0.000 0.429 31 N N 0.867 119.557 118.700 -0.017 0.000 2.455 31 N HA 0.273 5.013 4.740 -0.001 0.000 0.280 31 N C -0.351 175.000 175.510 -0.264 0.000 1.055 31 N CA 0.159 53.111 53.050 -0.164 0.000 0.961 31 N CB 1.800 40.269 38.487 -0.031 0.000 1.121 31 N HN 0.056 nan 8.380 nan 0.000 0.476 32 M N 1.674 120.919 119.600 -0.591 0.000 2.619 32 M HA 0.465 4.945 4.480 -0.001 0.000 0.297 32 M C -1.561 174.306 176.300 -0.721 0.000 1.229 32 M CA -0.733 54.281 55.300 -0.477 0.000 0.860 32 M CB 2.198 34.553 32.600 -0.408 0.000 1.741 32 M HN 0.386 nan 8.290 nan 0.000 0.462 33 Y N -0.879 119.486 120.300 0.108 0.000 2.504 33 Y HA 0.457 5.007 4.550 -0.001 0.000 0.344 33 Y C -1.620 174.382 175.900 0.172 0.000 1.023 33 Y CA -0.743 57.471 58.100 0.189 0.000 1.020 33 Y CB 1.537 40.030 38.460 0.054 0.000 1.282 33 Y HN 0.641 nan 8.280 nan 0.000 0.454 34 W N 2.897 124.413 121.300 0.360 0.000 2.471 34 W HA 0.630 5.290 4.660 -0.000 0.000 0.318 34 W C -1.271 175.313 176.519 0.107 0.000 1.034 34 W CA -0.595 56.900 57.345 0.250 0.000 1.224 34 W CB 1.122 30.639 29.460 0.094 0.000 1.335 34 W HN 0.434 nan 8.180 nan 0.000 0.452 35 Y N 2.108 122.748 120.300 0.567 0.000 2.587 35 Y HA 0.625 5.174 4.550 -0.001 0.000 0.337 35 Y C 0.448 176.543 175.900 0.325 0.000 1.065 35 Y CA -1.394 56.939 58.100 0.389 0.000 1.126 35 Y CB 1.787 40.489 38.460 0.404 0.000 1.279 35 Y HN 0.322 nan 8.280 nan 0.000 0.489 36 R N 0.629 121.293 120.500 0.273 0.000 2.892 36 R HA 0.649 4.988 4.340 -0.001 0.000 0.265 36 R C -1.581 174.772 176.300 0.089 0.000 1.025 36 R CA -1.213 54.861 56.100 -0.044 0.000 0.982 36 R CB 1.930 31.979 30.300 -0.418 0.000 1.185 36 R HN 0.668 nan 8.270 nan 0.000 0.484 37 Q N 1.265 121.092 119.800 0.045 0.000 2.325 37 Q HA 0.298 4.638 4.340 -0.001 0.000 0.270 37 Q C -1.615 174.407 176.000 0.037 0.000 1.020 37 Q CA -0.589 55.273 55.803 0.099 0.000 0.785 37 Q CB 1.791 30.663 28.738 0.224 0.000 1.259 37 Q HN 0.667 nan 8.270 nan 0.000 0.452 38 D N 2.409 122.846 120.400 0.062 0.000 2.645 38 D HA 0.123 4.762 4.640 -0.001 0.000 0.228 38 D C -0.758 175.609 176.300 0.112 0.000 1.148 38 D CA -0.597 53.454 54.000 0.084 0.000 0.860 38 D CB 2.157 43.018 40.800 0.101 0.000 1.548 38 D HN 0.425 nan 8.370 nan 0.000 0.460 39 T N -0.220 114.385 114.554 0.085 0.000 2.866 39 T HA 0.279 4.629 4.350 -0.001 0.000 0.293 39 T C 1.352 176.064 174.700 0.020 0.000 1.005 39 T CA 1.831 63.959 62.100 0.046 0.000 1.162 39 T CB -0.220 68.670 68.868 0.037 0.000 0.968 39 T HN 0.687 nan 8.240 nan 0.000 0.530 40 G N 4.354 113.128 108.800 -0.042 0.000 2.234 40 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 40 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 40 G C 0.671 175.399 174.900 -0.287 0.000 0.987 40 G CA 0.596 45.598 45.100 -0.163 0.000 0.625 40 G HN 0.811 nan 8.290 nan 0.000 0.532 41 H N 0.101 119.173 119.070 0.002 0.000 3.241 41 H HA 0.344 4.900 4.556 -0.001 0.000 0.260 41 H C 2.054 177.384 175.328 0.004 0.000 1.084 41 H CA 0.911 56.965 56.048 0.009 0.000 1.203 41 H CB 0.671 30.445 29.762 0.020 0.000 1.524 41 H HN 1.174 nan 8.280 nan 0.000 0.521 42 G N 2.006 110.852 108.800 0.078 0.000 2.614 42 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.303 42 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.303 42 G C -0.093 174.838 174.900 0.051 0.000 1.270 42 G CA 0.204 45.319 45.100 0.024 0.000 0.988 42 G HN 0.218 nan 8.290 nan 0.000 0.551 43 L N 0.972 122.212 121.223 0.028 0.000 2.264 43 L HA 0.612 4.952 4.340 -0.001 0.000 0.289 43 L C 0.820 177.832 176.870 0.237 0.000 1.044 43 L CA -0.367 54.530 54.840 0.096 0.000 0.807 43 L CB 1.423 43.426 42.059 -0.094 0.000 1.192 43 L HN 0.479 nan 8.230 nan 0.000 0.425 44 R N 2.802 123.468 120.500 0.277 0.000 2.562 44 R HA 0.486 4.826 4.340 -0.001 0.000 0.298 44 R C -1.065 175.371 176.300 0.227 0.000 0.961 44 R CA -1.076 55.155 56.100 0.219 0.000 0.881 44 R CB 2.316 32.665 30.300 0.082 0.000 1.159 44 R HN 0.333 nan 8.270 nan 0.000 0.450 45 L N 4.490 125.767 121.223 0.090 0.000 2.369 45 L HA 0.204 4.544 4.340 -0.001 0.000 0.279 45 L C 0.427 177.234 176.870 -0.104 0.000 1.108 45 L CA 0.614 55.338 54.840 -0.194 0.000 0.852 45 L CB 0.412 42.319 42.059 -0.253 0.000 1.169 45 L HN 0.744 nan 8.230 nan 0.000 0.452 46 I N 3.802 124.304 120.570 -0.115 0.000 2.364 46 I HA 0.062 4.231 4.170 -0.001 0.000 0.241 46 I C 0.409 176.343 176.117 -0.304 0.000 1.082 46 I CA 0.306 61.466 61.300 -0.234 0.000 1.401 46 I CB -0.085 37.702 38.000 -0.355 0.000 1.126 46 I HN 0.544 nan 8.210 nan 0.000 0.429 47 H N -1.413 117.753 119.070 0.159 0.000 3.016 47 H HA 0.447 5.003 4.556 -0.001 0.000 0.362 47 H C -1.537 174.058 175.328 0.446 0.000 1.233 47 H CA -0.625 55.566 56.048 0.239 0.000 1.124 47 H CB 2.229 32.088 29.762 0.162 0.000 1.850 47 H HN 0.052 nan 8.280 nan 0.000 0.549 48 Y N -1.343 119.162 120.300 0.341 0.000 2.715 48 Y HA 0.666 5.216 4.550 -0.001 0.000 0.331 48 Y C -0.880 174.924 175.900 -0.160 0.000 1.197 48 Y CA -0.986 57.173 58.100 0.098 0.000 1.079 48 Y CB 1.799 40.176 38.460 -0.137 0.000 1.298 48 Y HN 0.468 nan 8.280 nan 0.000 0.477 49 S N 0.102 115.433 115.700 -0.614 0.000 2.572 49 S HA 0.361 4.831 4.470 -0.001 0.000 0.274 49 S C -1.173 173.056 174.600 -0.619 0.000 1.150 49 S CA -0.651 57.028 58.200 -0.867 0.000 0.944 49 S CB 0.481 62.965 63.200 -1.194 0.000 1.071 49 S HN 0.845 nan 8.310 nan 0.000 0.479 50 Y N 2.291 122.437 120.300 -0.257 0.000 2.485 50 Y HA 0.721 5.271 4.550 -0.001 0.000 0.260 50 Y C 0.752 176.578 175.900 -0.124 0.000 1.173 50 Y CA -0.239 57.781 58.100 -0.133 0.000 1.252 50 Y CB -0.142 38.304 38.460 -0.022 0.000 1.123 50 Y HN 0.835 nan 8.280 nan 0.000 0.524 51 G N -0.221 108.456 108.800 -0.204 0.000 2.322 51 G HA2 0.481 4.441 3.960 -0.001 0.000 0.295 51 G HA3 0.481 4.441 3.960 -0.001 0.000 0.295 51 G C -1.369 173.434 174.900 -0.161 0.000 1.369 51 G CA -0.710 44.340 45.100 -0.084 0.000 0.821 51 G HN 0.463 nan 8.290 nan 0.000 0.536 52 A N -0.891 121.876 122.820 -0.087 0.000 2.561 52 A HA 0.534 4.854 4.320 -0.001 0.000 0.234 52 A C 1.848 179.387 177.584 -0.075 0.000 1.055 52 A CA 1.963 53.956 52.037 -0.073 0.000 0.756 52 A CB -0.372 18.609 19.000 -0.033 0.000 0.986 52 A HN 2.880 nan 8.150 nan 0.000 0.505 53 G N 0.507 109.265 108.800 -0.070 0.000 2.189 53 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.267 53 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.267 53 G C 0.500 175.335 174.900 -0.108 0.000 0.975 53 G CA 1.223 46.286 45.100 -0.062 0.000 0.644 53 G HN 2.278 nan 8.290 nan 0.000 0.537 54 S N -0.219 115.350 115.700 -0.219 0.000 2.513 54 S HA 0.841 5.310 4.470 -0.001 0.000 0.299 54 S C -0.289 174.030 174.600 -0.469 0.000 1.087 54 S CA 0.819 58.792 58.200 -0.378 0.000 1.012 54 S CB 2.303 65.108 63.200 -0.659 0.000 1.044 54 S HN 1.454 nan 8.310 nan 0.000 0.485 55 T N 1.138 115.461 114.554 -0.384 0.000 2.916 55 T HA 0.652 5.001 4.350 -0.001 0.000 0.298 55 T C -1.403 173.107 174.700 -0.317 0.000 1.031 55 T CA -0.810 61.128 62.100 -0.271 0.000 0.993 55 T CB 1.763 70.573 68.868 -0.097 0.000 1.045 55 T HN 0.570 nan 8.240 nan 0.000 0.454 56 E N 1.773 121.734 120.200 -0.399 0.000 2.224 56 E HA 0.299 4.649 4.350 -0.001 0.000 0.265 56 E C -0.631 175.921 176.600 -0.081 0.000 0.878 56 E CA -0.797 55.373 56.400 -0.382 0.000 0.759 56 E CB 2.438 31.574 29.700 -0.939 0.000 1.164 56 E HN 0.587 nan 8.360 nan 0.000 0.414 57 K N 0.979 121.463 120.400 0.141 0.000 2.448 57 K HA 0.178 4.497 4.320 -0.001 0.000 0.278 57 K C 0.723 177.439 176.600 0.192 0.000 1.009 57 K CA 0.089 56.515 56.287 0.232 0.000 0.995 57 K CB 0.716 33.313 32.500 0.162 0.000 0.917 57 K HN 0.560 nan 8.250 nan 0.000 0.481 58 G N 1.375 110.235 108.800 0.099 0.000 2.829 58 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.173 58 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.173 58 G C 0.216 175.157 174.900 0.068 0.000 1.476 58 G CA -0.212 44.990 45.100 0.171 0.000 1.072 58 G HN 0.591 nan 8.290 nan 0.000 0.577 59 D N -0.142 120.276 120.400 0.029 0.000 2.213 59 D HA -0.031 4.609 4.640 -0.001 0.000 0.205 59 D C 1.463 177.767 176.300 0.008 0.000 0.961 59 D CA 0.903 54.921 54.000 0.030 0.000 0.853 59 D CB 0.251 41.073 40.800 0.038 0.000 0.967 59 D HN 0.395 nan 8.370 nan 0.000 0.496 60 I N -2.240 118.308 120.570 -0.037 0.000 2.976 60 I HA 0.289 4.459 4.170 -0.001 0.000 0.328 60 I C -2.189 173.887 176.117 -0.068 0.000 1.396 60 I CA -1.522 59.759 61.300 -0.031 0.000 0.869 60 I CB 1.586 39.574 38.000 -0.020 0.000 2.156 60 I HN -0.336 nan 8.210 nan 0.000 0.595 61 P HA -0.003 nan 4.420 nan 0.000 0.226 61 P C -0.129 177.251 177.300 0.133 0.000 1.153 61 P CA 0.706 63.709 63.100 -0.161 0.000 0.777 61 P CB 0.031 31.671 31.700 -0.099 0.000 0.794 62 D N 0.694 121.179 120.400 0.143 0.000 2.424 62 D HA 0.374 5.014 4.640 -0.001 0.000 0.244 62 D C 1.358 177.744 176.300 0.143 0.000 1.134 62 D CA 1.227 55.309 54.000 0.136 0.000 0.881 62 D CB 0.167 41.014 40.800 0.079 0.000 1.191 62 D HN 0.186 nan 8.370 nan 0.000 0.445 66 K N 1.298 121.749 120.400 0.086 0.000 2.352 66 K HA 0.995 5.315 4.320 -0.001 0.000 0.240 66 K C -1.082 175.315 176.600 -0.339 0.000 1.017 66 K CA -1.162 55.021 56.287 -0.175 0.000 0.851 66 K CB 2.530 34.957 32.500 -0.121 0.000 1.261 66 K HN 0.666 nan 8.250 nan 0.000 0.451 67 A N 0.228 122.774 122.820 -0.457 0.000 2.515 67 A HA 0.705 5.025 4.320 -0.001 0.000 0.296 67 A C -1.434 176.048 177.584 -0.170 0.000 1.094 67 A CA -0.600 51.210 52.037 -0.378 0.000 0.718 67 A CB 2.022 20.767 19.000 -0.425 0.000 1.307 67 A HN 0.399 nan 8.150 nan 0.000 0.408 68 S N -0.608 115.053 115.700 -0.065 0.000 2.619 68 S HA 0.570 5.040 4.470 -0.001 0.000 0.280 68 S C -0.928 173.814 174.600 0.237 0.000 1.150 68 S CA -0.503 57.727 58.200 0.051 0.000 0.978 68 S CB 1.077 64.274 63.200 -0.003 0.000 1.041 68 S HN 0.821 nan 8.310 nan 0.000 0.485 69 R N 5.481 126.116 120.500 0.225 0.000 2.937 69 R HA 0.449 4.788 4.340 -0.001 0.000 0.264 69 R C -1.905 174.430 176.300 0.057 0.000 1.334 69 R CA -1.905 54.304 56.100 0.181 0.000 1.516 69 R CB 0.585 30.871 30.300 -0.023 0.000 1.187 69 R HN 0.391 nan 8.270 nan 0.000 0.609 70 P HA -0.036 nan 4.420 nan 0.000 0.229 70 P C -0.546 176.764 177.300 0.017 0.000 1.160 70 P CA 0.705 63.823 63.100 0.030 0.000 0.777 70 P CB 0.398 32.118 31.700 0.033 0.000 0.814 71 S N -2.730 112.981 115.700 0.019 0.000 2.643 71 S HA 0.285 4.755 4.470 -0.001 0.000 0.270 71 S C 0.806 175.404 174.600 -0.004 0.000 1.166 71 S CA -0.573 57.631 58.200 0.007 0.000 0.815 71 S CB 1.437 64.645 63.200 0.013 0.000 1.139 71 S HN -0.164 nan 8.310 nan 0.000 0.472 72 Q N 0.648 120.441 119.800 -0.011 0.000 2.084 72 Q HA -0.023 4.316 4.340 -0.001 0.000 0.202 72 Q C 1.573 177.564 176.000 -0.014 0.000 0.978 72 Q CA 2.377 58.167 55.803 -0.021 0.000 0.844 72 Q CB -0.303 28.426 28.738 -0.014 0.000 0.898 72 Q HN 0.796 nan 8.270 nan 0.000 0.426 73 E N -0.277 119.924 120.200 0.001 0.000 2.216 73 E HA 0.007 4.357 4.350 -0.001 0.000 0.192 73 E C -0.217 176.410 176.600 0.044 0.000 0.988 73 E CA 0.226 56.632 56.400 0.010 0.000 0.834 73 E CB 0.237 29.942 29.700 0.008 0.000 0.772 73 E HN 0.348 nan 8.360 nan 0.000 0.479 74 N N 0.274 119.014 118.700 0.067 0.000 2.342 74 N HA 0.226 4.966 4.740 -0.001 0.000 0.293 74 N C -1.502 174.144 175.510 0.226 0.000 1.026 74 N CA -0.336 52.788 53.050 0.124 0.000 0.857 74 N CB 1.722 40.269 38.487 0.099 0.000 1.256 74 N HN -0.091 nan 8.380 nan 0.000 0.484 75 F N 1.856 121.854 119.950 0.081 0.000 2.659 75 F HA 0.273 4.800 4.527 -0.001 0.000 0.342 75 F C -0.050 175.962 175.800 0.354 0.000 1.168 75 F CA -1.175 56.912 58.000 0.144 0.000 1.003 75 F CB 0.888 39.925 39.000 0.063 0.000 1.267 75 F HN 0.347 nan 8.300 nan 0.000 0.463 76 S N 5.829 121.622 115.700 0.154 0.000 2.651 76 S HA 0.832 5.302 4.470 -0.001 0.000 0.291 76 S C -1.512 172.900 174.600 -0.313 0.000 1.141 76 S CA -0.582 57.639 58.200 0.035 0.000 1.027 76 S CB 1.856 65.053 63.200 -0.005 0.000 1.043 76 S HN 0.659 nan 8.310 nan 0.000 0.530 77 L N 3.162 124.064 121.223 -0.535 0.000 2.376 77 L HA 0.620 4.960 4.340 -0.001 0.000 0.275 77 L C -1.481 175.115 176.870 -0.458 0.000 0.987 77 L CA -0.606 53.776 54.840 -0.765 0.000 0.828 77 L CB 1.470 42.580 42.059 -1.582 0.000 1.249 77 L HN 0.691 nan 8.230 nan 0.000 0.409 78 I N 6.376 126.778 120.570 -0.281 0.000 2.382 78 I HA 0.312 4.482 4.170 -0.001 0.000 0.286 78 I C -0.860 175.157 176.117 -0.166 0.000 1.002 78 I CA -0.691 60.487 61.300 -0.203 0.000 1.135 78 I CB 1.511 39.419 38.000 -0.153 0.000 1.288 78 I HN 0.402 nan 8.210 nan 0.000 0.448 79 L N 6.361 127.460 121.223 -0.207 0.000 2.287 79 L HA 0.341 4.680 4.340 -0.001 0.000 0.280 79 L C 1.365 178.123 176.870 -0.188 0.000 1.055 79 L CA 0.154 54.839 54.840 -0.259 0.000 0.863 79 L CB 0.583 42.455 42.059 -0.312 0.000 1.245 79 L HN 0.518 nan 8.230 nan 0.000 0.432 80 E N 2.369 122.475 120.200 -0.157 0.000 2.208 80 E HA 0.008 4.358 4.350 -0.001 0.000 0.193 80 E C 0.157 176.693 176.600 -0.106 0.000 0.988 80 E CA 0.857 57.188 56.400 -0.114 0.000 0.828 80 E CB 0.310 29.956 29.700 -0.090 0.000 0.763 80 E HN 0.399 nan 8.360 nan 0.000 0.478 81 L N 0.467 121.616 121.223 -0.124 0.000 2.485 81 L HA 0.411 4.750 4.340 -0.001 0.000 0.260 81 L C -1.153 175.642 176.870 -0.124 0.000 0.998 81 L CA -0.670 54.108 54.840 -0.104 0.000 0.883 81 L CB 1.157 43.165 42.059 -0.085 0.000 1.196 81 L HN -0.110 nan 8.230 nan 0.000 0.443 82 A N 2.426 125.177 122.820 -0.115 0.000 2.488 82 A HA 0.537 4.857 4.320 -0.001 0.000 0.249 82 A C 0.407 177.940 177.584 -0.085 0.000 1.083 82 A CA 0.328 52.294 52.037 -0.118 0.000 0.768 82 A CB 0.088 19.031 19.000 -0.095 0.000 1.017 82 A HN 0.640 nan 8.150 nan 0.000 0.496 83 T N 0.410 114.914 114.554 -0.084 0.000 2.918 83 T HA 0.582 4.931 4.350 -0.001 0.000 0.286 83 T C -2.297 172.391 174.700 -0.019 0.000 1.026 83 T CA -1.938 60.134 62.100 -0.047 0.000 1.031 83 T CB 1.648 70.489 68.868 -0.046 0.000 1.046 83 T HN 0.237 nan 8.240 nan 0.000 0.479 84 P HA -0.113 nan 4.420 nan 0.000 0.221 84 P C 1.627 178.944 177.300 0.028 0.000 1.145 84 P CA 1.028 64.136 63.100 0.014 0.000 0.795 84 P CB -0.065 31.643 31.700 0.013 0.000 0.775 85 S N -1.245 114.468 115.700 0.023 0.000 2.515 85 S HA -0.139 4.331 4.470 -0.001 0.000 0.231 85 S C 1.669 176.312 174.600 0.072 0.000 0.987 85 S CA 0.667 58.890 58.200 0.039 0.000 0.936 85 S CB -0.940 62.277 63.200 0.029 0.000 0.766 85 S HN 0.272 nan 8.310 nan 0.000 0.528 86 Q N 1.151 120.996 119.800 0.074 0.000 2.444 86 Q HA 0.135 4.475 4.340 -0.001 0.000 0.206 86 Q C -0.186 175.960 176.000 0.243 0.000 0.948 86 Q CA 0.203 56.108 55.803 0.170 0.000 0.946 86 Q CB -0.051 28.717 28.738 0.050 0.000 1.027 86 Q HN 0.426 nan 8.270 nan 0.000 0.513 87 T N 0.758 115.395 114.554 0.139 0.000 2.888 87 T HA 0.264 4.613 4.350 -0.001 0.000 0.301 87 T C -0.119 174.636 174.700 0.091 0.000 1.001 87 T CA 0.193 62.366 62.100 0.123 0.000 1.147 87 T CB 0.895 69.805 68.868 0.070 0.000 0.931 87 T HN 0.069 nan 8.240 nan 0.000 0.541 88 S N 1.588 117.333 115.700 0.075 0.000 2.701 88 S HA 0.326 4.796 4.470 -0.001 0.000 0.267 88 S C -1.618 172.923 174.600 -0.099 0.000 1.034 88 S CA -0.800 57.348 58.200 -0.087 0.000 0.867 88 S CB 0.495 63.477 63.200 -0.363 0.000 1.123 88 S HN 0.428 nan 8.310 nan 0.000 0.470 89 V N 2.961 122.772 119.914 -0.171 0.000 2.407 89 V HA 0.503 4.622 4.120 -0.001 0.000 0.278 89 V C -1.108 174.763 176.094 -0.371 0.000 1.037 89 V CA -0.182 62.004 62.300 -0.189 0.000 0.900 89 V CB 0.528 32.287 31.823 -0.105 0.000 0.983 89 V HN 0.734 nan 8.190 nan 0.000 0.459 90 Y N 4.162 124.351 120.300 -0.185 0.000 2.387 90 Y HA 0.681 5.231 4.550 -0.001 0.000 0.336 90 Y C -0.373 175.476 175.900 -0.085 0.000 1.067 90 Y CA -0.564 57.561 58.100 0.041 0.000 1.114 90 Y CB 1.816 40.349 38.460 0.122 0.000 1.208 90 Y HN 0.509 nan 8.280 nan 0.000 0.458 91 F N 1.769 122.087 119.950 0.615 0.000 2.518 91 F HA 0.449 4.976 4.527 -0.001 0.000 0.323 91 F C -0.214 175.810 175.800 0.373 0.000 1.129 91 F CA -0.990 57.292 58.000 0.469 0.000 0.920 91 F CB 1.169 40.397 39.000 0.380 0.000 1.160 91 F HN 0.429 nan 8.300 nan 0.000 0.440 92 c N 3.164 121.790 118.600 0.043 0.000 2.405 92 c HA 0.950 5.519 4.570 -0.001 0.000 0.365 92 c C -0.100 174.023 174.090 0.056 0.000 1.233 92 c CA -0.053 56.029 56.329 -0.410 0.000 2.230 92 c CB -0.278 41.777 42.510 -0.759 0.000 2.443 92 c HN 0.968 nan 8.230 nan 0.000 0.556 93 A N 3.303 126.142 122.820 0.032 0.000 2.539 93 A HA 0.868 5.187 4.320 -0.001 0.000 0.296 93 A C -0.593 177.077 177.584 0.145 0.000 1.073 93 A CA -0.113 51.879 52.037 -0.076 0.000 0.700 93 A CB 1.568 20.255 19.000 -0.523 0.000 1.296 93 A HN 1.639 nan 8.150 nan 0.000 0.405 94 S N 0.041 115.849 115.700 0.180 0.000 2.548 94 S HA 0.943 5.413 4.470 -0.001 0.000 0.286 94 S C -0.177 174.605 174.600 0.305 0.000 1.098 94 S CA -0.034 58.341 58.200 0.292 0.000 0.930 94 S CB 1.757 65.145 63.200 0.314 0.000 1.070 94 S HN 2.329 nan 8.310 nan 0.000 0.480 95 G N 0.912 109.823 108.800 0.186 0.000 2.649 95 G HA2 0.567 4.527 3.960 -0.001 0.000 0.290 95 G HA3 0.567 4.527 3.960 -0.001 0.000 0.290 95 G C -1.908 172.841 174.900 -0.250 0.000 1.426 95 G CA -0.695 44.332 45.100 -0.121 0.000 0.794 95 G HN 0.617 nan 8.290 nan 0.000 0.483 105 L N 2.636 123.567 121.223 -0.486 0.000 2.406 105 L HA 0.953 5.293 4.340 -0.001 0.000 0.272 105 L C -1.586 174.874 176.870 -0.684 0.000 0.980 105 L CA -1.015 53.543 54.840 -0.471 0.000 0.831 105 L CB 1.770 43.561 42.059 -0.446 0.000 1.253 105 L HN 0.566 nan 8.230 nan 0.000 0.406 106 F N 4.634 124.503 119.950 -0.135 0.000 2.482 106 F HA 0.576 5.102 4.527 -0.001 0.000 0.331 106 F C -0.530 175.212 175.800 -0.097 0.000 1.115 106 F CA -0.398 57.594 58.000 -0.014 0.000 0.955 106 F CB 1.563 40.620 39.000 0.094 0.000 1.136 106 F HN 0.195 nan 8.300 nan 0.000 0.452 107 F N 0.895 120.955 119.950 0.184 0.000 2.480 107 F HA 0.642 5.169 4.527 -0.001 0.000 0.329 107 F C 0.930 176.853 175.800 0.204 0.000 1.091 107 F CA -0.811 57.275 58.000 0.142 0.000 0.972 107 F CB 1.592 40.594 39.000 0.004 0.000 1.150 107 F HN 0.606 nan 8.300 nan 0.000 0.467 108 G N 0.144 109.205 108.800 0.435 0.000 2.712 108 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.258 108 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.258 108 G C 0.384 175.590 174.900 0.509 0.000 1.241 108 G CA -0.047 45.286 45.100 0.389 0.000 0.923 108 G HN 0.909 nan 8.290 nan 0.000 0.548 109 H N -0.914 118.346 119.070 0.315 0.000 2.548 109 H HA 0.350 4.906 4.556 -0.001 0.000 0.268 109 H C 1.212 176.734 175.328 0.323 0.000 0.975 109 H CA 1.215 57.444 56.048 0.301 0.000 1.195 109 H CB -0.114 29.755 29.762 0.178 0.000 1.397 109 H HN 1.085 nan 8.280 nan 0.000 0.572 110 G N -0.334 108.601 108.800 0.225 0.000 2.697 110 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.686 110 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.686 110 G C -0.803 174.038 174.900 -0.098 0.000 1.179 110 G CA -0.343 44.513 45.100 -0.406 0.000 0.765 110 G HN 0.292 nan 8.290 nan 0.000 0.649 111 T N 1.968 116.459 114.554 -0.106 0.000 2.847 111 T HA 0.485 4.834 4.350 -0.001 0.000 0.291 111 T C 0.262 174.999 174.700 0.061 0.000 0.998 111 T CA -0.575 61.562 62.100 0.063 0.000 0.967 111 T CB 1.476 70.438 68.868 0.156 0.000 0.954 111 T HN 0.682 nan 8.240 nan 0.000 0.441 112 K N 3.318 123.749 120.400 0.051 0.000 2.349 112 K HA 0.464 4.784 4.320 -0.001 0.000 0.288 112 K C -0.835 175.826 176.600 0.101 0.000 1.058 112 K CA -0.622 55.705 56.287 0.067 0.000 0.953 112 K CB 0.378 32.907 32.500 0.048 0.000 0.997 112 K HN 0.347 nan 8.250 nan 0.000 0.477 113 L N 3.289 124.606 121.223 0.157 0.000 2.341 113 L HA 0.395 4.735 4.340 -0.001 0.000 0.278 113 L C -1.073 175.865 176.870 0.112 0.000 1.005 113 L CA 0.105 55.029 54.840 0.141 0.000 0.818 113 L CB 1.971 44.142 42.059 0.187 0.000 1.259 113 L HN 0.553 nan 8.230 nan 0.000 0.418 114 S N 4.613 120.353 115.700 0.067 0.000 2.640 114 S HA 0.669 5.139 4.470 -0.001 0.000 0.320 114 S C -1.114 173.506 174.600 0.034 0.000 1.097 114 S CA -0.552 57.678 58.200 0.051 0.000 1.092 114 S CB 0.925 64.148 63.200 0.038 0.000 0.988 114 S HN 0.458 nan 8.310 nan 0.000 0.470 115 V N 7.017 126.951 119.914 0.035 0.000 2.350 115 V HA 0.404 4.524 4.120 -0.001 0.000 0.276 115 V C 0.038 176.139 176.094 0.011 0.000 1.028 115 V CA -0.594 61.715 62.300 0.014 0.000 0.860 115 V CB 0.939 32.767 31.823 0.009 0.000 0.990 115 V HN 0.823 nan 8.190 nan 0.000 0.453 116 L N 4.211 125.436 121.223 0.005 0.000 2.395 116 L HA 0.563 4.903 4.340 -0.001 0.000 0.269 116 L C 1.261 178.132 176.870 0.002 0.000 1.133 116 L CA 0.070 54.914 54.840 0.006 0.000 0.812 116 L CB 0.665 42.726 42.059 0.003 0.000 1.125 116 L HN 0.732 nan 8.230 nan 0.000 0.452 117 G N 1.413 110.216 108.800 0.005 0.000 2.651 117 G HA2 0.233 4.193 3.960 -0.001 0.000 0.260 117 G HA3 0.233 4.193 3.960 -0.001 0.000 0.260 117 G C 0.104 175.004 174.900 0.001 0.000 1.216 117 G CA -0.469 44.633 45.100 0.003 0.000 0.913 117 G HN 0.593 nan 8.290 nan 0.000 0.535 204 D N 0.639 121.040 120.400 0.001 0.000 2.156 204 D HA -0.181 4.458 4.640 -0.001 0.000 0.190 204 D C 1.250 177.553 176.300 0.005 0.000 0.998 204 D CA 2.269 56.271 54.000 0.002 0.000 0.842 204 D CB -0.152 40.649 40.800 0.001 0.000 0.974 204 D HN 0.388 nan 8.370 nan 0.000 0.447 205 D N -0.030 120.373 120.400 0.005 0.000 2.177 205 D HA -0.252 4.388 4.640 -0.001 0.000 0.189 205 D C 1.968 178.274 176.300 0.010 0.000 1.002 205 D CA 1.977 55.981 54.000 0.008 0.000 0.845 205 D CB -0.840 39.964 40.800 0.007 0.000 0.960 205 D HN 0.354 nan 8.370 nan 0.000 0.447 206 A N 0.405 123.230 122.820 0.008 0.000 1.933 206 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 206 A C 2.061 179.651 177.584 0.010 0.000 1.175 206 A CA 1.774 53.816 52.037 0.009 0.000 0.628 206 A CB -0.321 18.683 19.000 0.007 0.000 0.814 206 A HN 0.200 nan 8.150 nan 0.000 0.444 207 K N -0.526 119.879 120.400 0.008 0.000 2.314 207 K HA 0.065 4.384 4.320 -0.001 0.000 0.198 207 K C 1.858 178.464 176.600 0.011 0.000 1.045 207 K CA 0.785 57.077 56.287 0.008 0.000 0.988 207 K CB 0.064 32.567 32.500 0.006 0.000 0.783 207 K HN 0.388 nan 8.250 nan 0.000 0.484 208 K N 0.848 121.255 120.400 0.011 0.000 2.097 208 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 208 K C 1.145 177.756 176.600 0.019 0.000 1.050 208 K CA 1.207 57.503 56.287 0.014 0.000 0.938 208 K CB 0.060 32.568 32.500 0.013 0.000 0.718 208 K HN 0.063 nan 8.250 nan 0.000 0.442 209 D N 0.525 120.936 120.400 0.019 0.000 2.312 209 D HA -0.048 4.592 4.640 -0.001 0.000 0.211 209 D C 1.537 177.851 176.300 0.024 0.000 0.964 209 D CA 0.630 54.643 54.000 0.022 0.000 0.877 209 D CB 0.194 41.007 40.800 0.021 0.000 0.924 209 D HN 0.210 nan 8.370 nan 0.000 0.515 210 A N 0.516 123.348 122.820 0.020 0.000 2.030 210 A HA 0.251 4.571 4.320 -0.001 0.000 0.215 210 A C 2.223 179.822 177.584 0.024 0.000 1.164 210 A CA 1.102 53.152 52.037 0.020 0.000 0.697 210 A CB -0.128 18.880 19.000 0.014 0.000 0.827 210 A HN 0.177 nan 8.150 nan 0.000 0.457 211 A N 0.504 123.337 122.820 0.022 0.000 1.873 211 A HA -0.089 4.231 4.320 -0.001 0.000 0.215 211 A C 2.020 179.625 177.584 0.036 0.000 1.186 211 A CA 2.225 54.276 52.037 0.024 0.000 0.616 211 A CB -0.460 18.551 19.000 0.018 0.000 0.823 211 A HN 0.405 nan 8.150 nan 0.000 0.442 212 K N 0.526 120.948 120.400 0.037 0.000 2.013 212 K HA -0.269 4.050 4.320 -0.001 0.000 0.225 212 K C 2.048 178.683 176.600 0.059 0.000 1.056 212 K CA 2.651 58.965 56.287 0.045 0.000 0.971 212 K CB -0.450 32.073 32.500 0.039 0.000 0.731 212 K HN 0.444 nan 8.250 nan 0.000 0.450 213 K N -0.023 120.411 120.400 0.056 0.000 2.026 213 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 213 K C 1.934 178.592 176.600 0.095 0.000 1.048 213 K CA 2.186 58.515 56.287 0.070 0.000 0.929 213 K CB -0.525 32.008 32.500 0.055 0.000 0.713 213 K HN 0.345 nan 8.250 nan 0.000 0.439 214 D N -0.304 120.143 120.400 0.078 0.000 2.228 214 D HA -0.088 4.552 4.640 -0.001 0.000 0.203 214 D C 0.699 177.078 176.300 0.130 0.000 0.988 214 D CA 1.271 55.320 54.000 0.083 0.000 0.864 214 D CB -0.083 40.738 40.800 0.034 0.000 0.928 214 D HN 0.392 nan 8.370 nan 0.000 0.469 303 V N 0.840 120.819 119.914 0.109 0.000 2.448 303 V HA 0.867 4.986 4.120 -0.001 0.000 0.295 303 V C -0.136 176.009 176.094 0.085 0.000 1.025 303 V CA -0.506 61.849 62.300 0.092 0.000 0.859 303 V CB 1.338 33.132 31.823 -0.048 0.000 0.988 303 V HN 0.819 nan 8.190 nan 0.000 0.431 304 R N 3.363 123.922 120.500 0.099 0.000 2.387 304 R HA 0.736 5.076 4.340 -0.001 0.000 0.314 304 R C -0.450 175.896 176.300 0.078 0.000 0.958 304 R CA -0.683 55.467 56.100 0.083 0.000 0.846 304 R CB 1.059 31.408 30.300 0.080 0.000 1.147 304 R HN 0.814 nan 8.270 nan 0.000 0.447 305 Q N 0.737 120.580 119.800 0.071 0.000 2.274 305 Q HA 0.609 4.949 4.340 -0.001 0.000 0.260 305 Q C -0.766 175.285 176.000 0.084 0.000 0.974 305 Q CA -0.690 55.162 55.803 0.082 0.000 0.876 305 Q CB 2.208 30.981 28.738 0.058 0.000 1.297 305 Q HN 0.706 nan 8.270 nan 0.000 0.446 306 S N 2.081 117.841 115.700 0.100 0.000 2.569 306 S HA 0.712 5.181 4.470 -0.001 0.000 0.280 306 S C -2.638 172.009 174.600 0.078 0.000 1.111 306 S CA -1.585 56.663 58.200 0.080 0.000 0.887 306 S CB 1.446 64.685 63.200 0.065 0.000 1.095 306 S HN 0.366 nan 8.310 nan 0.000 0.476 307 P HA 0.344 nan 4.420 nan 0.000 0.281 307 P C 0.035 177.372 177.300 0.062 0.000 1.281 307 P CA -0.373 62.755 63.100 0.048 0.000 0.811 307 P CB 0.523 32.243 31.700 0.034 0.000 1.154 308 Q N -0.714 119.127 119.800 0.068 0.000 2.124 308 Q HA -0.027 4.313 4.340 -0.001 0.000 0.202 308 Q C 0.724 176.815 176.000 0.152 0.000 0.977 308 Q CA 1.258 57.123 55.803 0.103 0.000 0.850 308 Q CB -0.140 28.655 28.738 0.095 0.000 0.901 308 Q HN 0.336 nan 8.270 nan 0.000 0.429 309 S N -0.241 115.525 115.700 0.109 0.000 2.557 309 S HA 0.555 5.025 4.470 -0.001 0.000 0.291 309 S C -1.544 173.109 174.600 0.089 0.000 1.116 309 S CA -0.720 57.558 58.200 0.131 0.000 0.992 309 S CB 0.913 64.174 63.200 0.103 0.000 1.028 309 S HN 0.243 nan 8.310 nan 0.000 0.484 310 L N 4.395 125.673 121.223 0.092 0.000 2.406 310 L HA 0.579 4.919 4.340 -0.001 0.000 0.272 310 L C -1.077 175.836 176.870 0.071 0.000 0.980 310 L CA -0.257 54.606 54.840 0.039 0.000 0.831 310 L CB 2.130 44.179 42.059 -0.017 0.000 1.253 310 L HN 0.664 nan 8.230 nan 0.000 0.406 311 T N 4.094 118.659 114.554 0.019 0.000 2.791 311 T HA 0.516 4.866 4.350 -0.001 0.000 0.288 311 T C -0.372 174.236 174.700 -0.154 0.000 0.999 311 T CA -0.407 61.664 62.100 -0.048 0.000 0.952 311 T CB 1.554 70.352 68.868 -0.116 0.000 0.938 311 T HN 0.408 nan 8.240 nan 0.000 0.444 312 V N 0.427 120.243 119.914 -0.164 0.000 2.960 312 V HA 0.799 4.919 4.120 -0.001 0.000 0.315 312 V C -1.027 174.923 176.094 -0.240 0.000 1.087 312 V CA -1.625 60.575 62.300 -0.167 0.000 0.982 312 V CB 1.329 33.120 31.823 -0.053 0.000 1.039 312 V HN 0.873 nan 8.190 nan 0.000 0.437 313 W N 0.393 121.702 121.300 0.014 0.000 2.184 313 W HA 0.485 5.145 4.660 -0.000 0.000 0.338 313 W C 0.784 177.309 176.519 0.011 0.000 1.257 313 W CA 0.040 57.394 57.345 0.015 0.000 1.243 313 W CB 0.434 29.898 29.460 0.007 0.000 1.122 313 W HN 0.833 nan 8.180 nan 0.000 0.585 314 E N 0.782 121.145 120.200 0.272 0.000 2.442 314 E HA 0.214 4.564 4.350 -0.001 0.000 0.262 314 E C 1.246 177.919 176.600 0.122 0.000 1.004 314 E CA 1.318 57.808 56.400 0.151 0.000 0.928 314 E CB 0.299 30.084 29.700 0.142 0.000 0.937 314 E HN 0.743 nan 8.360 nan 0.000 0.446 315 G N 3.488 112.329 108.800 0.069 0.000 2.284 315 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.247 315 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.247 315 G C 0.106 175.031 174.900 0.040 0.000 1.012 315 G CA 0.373 45.499 45.100 0.044 0.000 0.618 315 G HN 0.620 nan 8.290 nan 0.000 0.521 316 E N 0.890 121.128 120.200 0.063 0.000 2.392 316 E HA 0.416 4.766 4.350 -0.001 0.000 0.256 316 E C -0.107 176.488 176.600 -0.008 0.000 1.145 316 E CA 0.320 56.743 56.400 0.039 0.000 0.929 316 E CB 0.381 30.115 29.700 0.057 0.000 0.998 316 E HN 0.153 nan 8.360 nan 0.000 0.442 317 T N 1.491 116.028 114.554 -0.028 0.000 2.723 317 T HA 0.321 4.670 4.350 -0.001 0.000 0.297 317 T C -0.198 174.435 174.700 -0.112 0.000 0.925 317 T CA -0.542 61.518 62.100 -0.067 0.000 1.030 317 T CB 0.683 69.527 68.868 -0.040 0.000 0.905 317 T HN 0.462 nan 8.240 nan 0.000 0.502 318 A N 4.659 127.397 122.820 -0.137 0.000 2.328 318 A HA 0.662 4.982 4.320 -0.001 0.000 0.284 318 A C -0.037 177.390 177.584 -0.261 0.000 1.160 318 A CA -0.588 51.346 52.037 -0.172 0.000 0.818 318 A CB -0.044 18.860 19.000 -0.161 0.000 1.087 318 A HN 0.887 nan 8.150 nan 0.000 0.504 319 I N 3.188 123.589 120.570 -0.283 0.000 2.410 319 I HA 0.319 4.488 4.170 -0.001 0.000 0.286 319 I C -1.203 174.782 176.117 -0.218 0.000 1.009 319 I CA -0.457 60.619 61.300 -0.373 0.000 1.111 319 I CB 1.612 39.294 38.000 -0.530 0.000 1.262 319 I HN 0.406 nan 8.210 nan 0.000 0.443 320 L N 7.023 128.122 121.223 -0.207 0.000 2.346 320 L HA 0.543 4.883 4.340 -0.001 0.000 0.274 320 L C -0.208 176.726 176.870 0.107 0.000 1.007 320 L CA -0.343 54.454 54.840 -0.072 0.000 0.818 320 L CB 1.364 43.337 42.059 -0.142 0.000 1.284 320 L HN 0.499 nan 8.230 nan 0.000 0.424 321 N N 0.827 119.679 118.700 0.254 0.000 2.292 321 N HA 0.646 5.386 4.740 -0.001 0.000 0.303 321 N C -1.615 174.110 175.510 0.359 0.000 1.140 321 N CA -0.402 52.834 53.050 0.310 0.000 0.788 321 N CB 2.743 41.327 38.487 0.163 0.000 1.361 321 N HN 0.537 nan 8.380 nan 0.000 0.489 322 c N 0.839 119.639 118.600 0.335 0.000 2.888 322 c HA 0.744 5.314 4.570 -0.001 0.000 0.308 322 c C -0.663 173.544 174.090 0.195 0.000 1.213 322 c CA -0.233 56.224 56.329 0.212 0.000 1.461 322 c CB 0.954 43.539 42.510 0.125 0.000 1.934 322 c HN 0.849 nan 8.230 nan 0.000 0.474 323 S N 3.185 118.986 115.700 0.169 0.000 2.564 323 S HA 0.914 5.384 4.470 -0.001 0.000 0.274 323 S C -1.247 173.497 174.600 0.239 0.000 1.124 323 S CA -0.491 57.796 58.200 0.145 0.000 0.869 323 S CB 1.687 64.919 63.200 0.052 0.000 1.105 323 S HN 1.608 nan 8.310 nan 0.000 0.472 324 Y N -0.499 119.883 120.300 0.136 0.000 2.644 324 Y HA 0.835 5.385 4.550 -0.001 0.000 0.338 324 Y C 0.161 176.184 175.900 0.205 0.000 1.119 324 Y CA -1.017 57.224 58.100 0.234 0.000 1.060 324 Y CB 0.833 39.543 38.460 0.417 0.000 1.294 324 Y HN 0.511 nan 8.280 nan 0.000 0.472 325 E N -0.102 120.295 120.200 0.328 0.000 2.441 325 E HA 0.070 4.419 4.350 -0.001 0.000 0.212 325 E C -0.615 176.066 176.600 0.136 0.000 0.840 325 E CA 0.057 56.526 56.400 0.115 0.000 1.143 325 E CB 0.278 30.034 29.700 0.093 0.000 1.153 325 E HN 0.648 nan 8.360 nan 0.000 0.539 326 N N 1.307 120.129 118.700 0.203 0.000 2.452 326 N HA 0.023 4.763 4.740 -0.001 0.000 0.266 326 N C 0.560 176.130 175.510 0.100 0.000 1.175 326 N CA 0.273 53.265 53.050 -0.097 0.000 0.945 326 N CB 0.883 38.935 38.487 -0.725 0.000 1.063 326 N HN -0.223 nan 8.380 nan 0.000 0.472 327 S N 2.176 117.917 115.700 0.069 0.000 2.481 327 S HA -0.040 4.430 4.470 -0.001 0.000 0.231 327 S C 1.725 176.397 174.600 0.120 0.000 0.996 327 S CA 0.618 58.922 58.200 0.173 0.000 0.942 327 S CB 0.012 63.266 63.200 0.090 0.000 0.768 327 S HN 0.704 nan 8.310 nan 0.000 0.520 328 A N 1.380 124.164 122.820 -0.059 0.000 2.014 328 A HA 0.202 4.521 4.320 -0.001 0.000 0.218 328 A C 0.378 177.942 177.584 -0.034 0.000 1.163 328 A CA 0.185 52.179 52.037 -0.071 0.000 0.652 328 A CB -0.675 18.239 19.000 -0.143 0.000 0.808 328 A HN 0.345 nan 8.150 nan 0.000 0.449 329 F N 1.680 121.639 119.950 0.015 0.000 2.548 329 F HA 0.037 4.562 4.527 -0.002 0.000 0.403 329 F C 1.111 176.811 175.800 -0.167 0.000 1.004 329 F CA 0.568 58.437 58.000 -0.218 0.000 1.177 329 F CB 0.110 38.860 39.000 -0.416 0.000 0.974 329 F HN 0.481 nan 8.300 nan 0.000 0.541 330 D N 0.780 121.120 120.400 -0.099 0.000 2.480 330 D HA 0.014 4.654 4.640 -0.001 0.000 0.243 330 D C -0.421 175.823 176.300 -0.095 0.000 1.120 330 D CA 0.047 54.051 54.000 0.006 0.000 0.835 330 D CB -0.374 40.465 40.800 0.064 0.000 1.204 330 D HN 0.297 nan 8.370 nan 0.000 0.513 331 Y N 0.785 120.766 120.300 -0.531 0.000 2.352 331 Y HA 0.554 5.103 4.550 -0.001 0.000 0.339 331 Y C -1.684 173.757 175.900 -0.764 0.000 0.992 331 Y CA -2.160 55.670 58.100 -0.450 0.000 1.100 331 Y CB 1.080 39.367 38.460 -0.289 0.000 1.192 331 Y HN -0.230 nan 8.280 nan 0.000 0.458 332 F N 8.141 127.638 119.950 -0.756 0.000 2.564 332 F HA 0.397 4.924 4.527 0.000 0.000 0.361 332 F C -2.467 172.957 175.800 -0.627 0.000 1.161 332 F CA -2.102 55.511 58.000 -0.646 0.000 1.198 332 F CB 1.046 39.808 39.000 -0.397 0.000 1.424 332 F HN 0.336 nan 8.300 nan 0.000 0.517 333 P HA 0.124 nan 4.420 nan 0.000 0.284 333 P C -1.011 176.231 177.300 -0.096 0.000 1.253 333 P CA -0.257 62.626 63.100 -0.362 0.000 0.800 333 P CB 1.091 32.579 31.700 -0.353 0.000 0.961 334 W N 2.103 123.336 121.300 -0.112 0.000 2.551 334 W HA 0.444 5.104 4.660 0.001 0.000 0.330 334 W C -0.317 176.145 176.519 -0.094 0.000 1.063 334 W CA 0.146 57.515 57.345 0.040 0.000 1.222 334 W CB 0.978 30.472 29.460 0.056 0.000 1.349 334 W HN 0.312 nan 8.180 nan 0.000 0.536 335 Y N 1.281 121.758 120.300 0.295 0.000 2.409 335 Y HA 0.345 4.896 4.550 0.000 0.000 0.339 335 Y C 0.135 176.084 175.900 0.082 0.000 1.033 335 Y CA -1.131 57.076 58.100 0.178 0.000 1.094 335 Y CB 1.892 40.461 38.460 0.181 0.000 1.210 335 Y HN 0.266 nan 8.280 nan 0.000 0.456 336 Q N 3.319 123.107 119.800 -0.021 0.000 2.333 336 Q HA 0.309 4.649 4.340 -0.001 0.000 0.265 336 Q C -1.405 174.339 176.000 -0.426 0.000 0.989 336 Q CA -0.790 54.732 55.803 -0.469 0.000 0.842 336 Q CB 1.463 29.910 28.738 -0.486 0.000 1.262 336 Q HN 0.748 nan 8.270 nan 0.000 0.451 337 Q N 4.443 123.914 119.800 -0.549 0.000 2.309 337 Q HA 0.353 4.692 4.340 -0.001 0.000 0.270 337 Q C -1.635 174.108 176.000 -0.428 0.000 1.023 337 Q CA -0.544 55.070 55.803 -0.316 0.000 0.758 337 Q CB 0.902 29.623 28.738 -0.028 0.000 1.247 337 Q HN 0.521 nan 8.270 nan 0.000 0.455 338 F N 3.837 123.755 119.950 -0.053 0.000 2.377 338 F HA 0.456 4.983 4.527 -0.001 0.000 0.328 338 F C -1.739 174.058 175.800 -0.005 0.000 1.094 338 F CA -2.287 55.693 58.000 -0.034 0.000 1.093 338 F CB 0.434 39.421 39.000 -0.023 0.000 1.214 338 F HN 0.490 nan 8.300 nan 0.000 0.518 339 P HA 0.102 nan 4.420 nan 0.000 0.264 339 P C 0.495 177.855 177.300 0.100 0.000 1.183 339 P CA 0.657 63.828 63.100 0.119 0.000 0.763 339 P CB 0.312 32.081 31.700 0.114 0.000 0.807 340 G N 1.290 110.132 108.800 0.070 0.000 2.225 340 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.267 340 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.267 340 G C -0.102 174.829 174.900 0.052 0.000 1.024 340 G CA 0.096 45.227 45.100 0.051 0.000 0.784 340 G HN 0.602 nan 8.290 nan 0.000 0.507 341 E N -1.371 118.868 120.200 0.064 0.000 2.433 341 E HA 0.615 4.964 4.350 -0.001 0.000 0.273 341 E C 0.453 177.074 176.600 0.034 0.000 0.950 341 E CA -0.639 55.799 56.400 0.063 0.000 0.796 341 E CB 1.568 31.341 29.700 0.122 0.000 1.330 341 E HN 0.370 nan 8.360 nan 0.000 0.455 342 G N 1.014 109.826 108.800 0.020 0.000 2.451 342 G HA2 0.493 4.452 3.960 -0.001 0.000 0.303 342 G HA3 0.493 4.452 3.960 -0.001 0.000 0.303 342 G C -2.535 172.365 174.900 0.001 0.000 1.166 342 G CA -1.137 43.949 45.100 -0.023 0.000 0.884 342 G HN 0.154 nan 8.290 nan 0.000 0.514 343 P HA 0.387 nan 4.420 nan 0.000 0.269 343 P C -0.461 176.955 177.300 0.193 0.000 1.209 343 P CA 0.056 63.187 63.100 0.051 0.000 0.776 343 P CB 1.201 32.843 31.700 -0.097 0.000 0.876 344 A N 2.738 125.693 122.820 0.225 0.000 2.386 344 A HA 0.548 4.868 4.320 -0.001 0.000 0.311 344 A C -0.873 176.713 177.584 0.004 0.000 1.068 344 A CA -0.838 51.300 52.037 0.169 0.000 0.743 344 A CB 0.702 19.754 19.000 0.088 0.000 1.258 344 A HN 0.574 nan 8.150 nan 0.000 0.429 345 L N 2.283 123.372 121.223 -0.224 0.000 2.455 345 L HA 0.228 4.568 4.340 -0.001 0.000 0.272 345 L C 0.698 177.391 176.870 -0.296 0.000 1.174 345 L CA 0.120 54.598 54.840 -0.604 0.000 0.869 345 L CB 0.685 42.467 42.059 -0.461 0.000 1.130 345 L HN 0.812 nan 8.230 nan 0.000 0.474 346 L N 6.325 127.372 121.223 -0.294 0.000 2.276 346 L HA 0.511 4.850 4.340 -0.001 0.000 0.194 346 L C 0.129 176.869 176.870 -0.217 0.000 1.099 346 L CA 0.917 55.609 54.840 -0.246 0.000 0.800 346 L CB 0.183 42.110 42.059 -0.219 0.000 0.994 346 L HN 0.634 nan 8.230 nan 0.000 0.475 347 I N -0.422 120.068 120.570 -0.133 0.000 2.787 347 I HA 0.397 4.567 4.170 -0.001 0.000 0.294 347 I C -1.416 174.716 176.117 0.025 0.000 1.365 347 I CA -0.210 61.055 61.300 -0.058 0.000 1.029 347 I CB 1.946 39.904 38.000 -0.070 0.000 1.313 347 I HN 0.270 nan 8.210 nan 0.000 0.431 348 S N 7.022 122.745 115.700 0.039 0.000 2.632 348 S HA 0.793 5.263 4.470 -0.001 0.000 0.289 348 S C -1.003 173.647 174.600 0.083 0.000 1.115 348 S CA -0.738 57.493 58.200 0.052 0.000 0.889 348 S CB 2.322 65.524 63.200 0.002 0.000 1.116 348 S HN 0.676 nan 8.310 nan 0.000 0.486 349 I N 1.175 121.782 120.570 0.062 0.000 2.769 349 I HA 0.474 4.643 4.170 -0.001 0.000 0.298 349 I C -1.676 174.485 176.117 0.073 0.000 1.128 349 I CA -1.277 60.050 61.300 0.044 0.000 1.031 349 I CB 1.634 39.618 38.000 -0.026 0.000 1.235 349 I HN 0.563 nan 8.210 nan 0.000 0.423 350 L N 4.883 126.148 121.223 0.070 0.000 2.343 350 L HA 0.339 4.678 4.340 -0.001 0.000 0.275 350 L C 1.514 178.357 176.870 -0.046 0.000 1.056 350 L CA 0.113 55.002 54.840 0.082 0.000 0.804 350 L CB 1.597 43.700 42.059 0.073 0.000 1.203 350 L HN 0.835 nan 8.230 nan 0.000 0.440 351 S N 1.089 116.780 115.700 -0.014 0.000 2.465 351 S HA -0.130 4.340 4.470 -0.001 0.000 0.241 351 S C 1.625 176.360 174.600 0.225 0.000 1.000 351 S CA 1.012 59.261 58.200 0.081 0.000 0.964 351 S CB -0.722 62.686 63.200 0.347 0.000 0.763 351 S HN 0.590 nan 8.310 nan 0.000 0.512 352 V N -0.114 119.882 119.914 0.137 0.000 2.720 352 V HA 0.027 4.147 4.120 -0.001 0.000 0.256 352 V C 0.822 177.000 176.094 0.140 0.000 1.082 352 V CA 0.860 63.238 62.300 0.130 0.000 1.101 352 V CB -1.577 30.296 31.823 0.083 0.000 0.693 352 V HN 0.604 nan 8.190 nan 0.000 0.479 353 S N 1.297 117.081 115.700 0.141 0.000 2.621 353 S HA 0.508 4.978 4.470 -0.001 0.000 0.302 353 S C 0.390 175.139 174.600 0.249 0.000 1.093 353 S CA 0.124 58.412 58.200 0.147 0.000 1.017 353 S CB 1.688 64.939 63.200 0.085 0.000 1.077 353 S HN 0.601 nan 8.310 nan 0.000 0.517 354 D N -0.295 120.229 120.400 0.206 0.000 2.360 354 D HA 0.107 4.747 4.640 -0.001 0.000 0.210 354 D C 0.088 176.502 176.300 0.191 0.000 1.047 354 D CA 0.231 54.374 54.000 0.239 0.000 0.854 354 D CB 0.101 41.003 40.800 0.169 0.000 0.936 354 D HN 0.493 nan 8.370 nan 0.000 0.514 355 K N -0.439 120.015 120.400 0.091 0.000 2.589 355 K HA 0.299 4.619 4.320 -0.001 0.000 0.253 355 K C -1.827 174.722 176.600 -0.085 0.000 0.974 355 K CA -0.726 55.532 56.287 -0.050 0.000 0.835 355 K CB 1.608 34.077 32.500 -0.051 0.000 1.272 355 K HN -0.079 nan 8.250 nan 0.000 0.444 356 K N 2.707 123.022 120.400 -0.142 0.000 2.324 356 K HA 0.326 4.646 4.320 -0.001 0.000 0.253 356 K C -1.542 174.968 176.600 -0.150 0.000 0.932 356 K CA -0.506 55.721 56.287 -0.101 0.000 0.799 356 K CB 1.799 34.276 32.500 -0.038 0.000 1.154 356 K HN 0.550 nan 8.250 nan 0.000 0.425 357 E N 2.864 123.007 120.200 -0.096 0.000 2.224 357 E HA 0.229 4.579 4.350 -0.001 0.000 0.265 357 E C -1.781 174.808 176.600 -0.019 0.000 0.878 357 E CA -0.642 55.707 56.400 -0.085 0.000 0.759 357 E CB 1.341 30.980 29.700 -0.101 0.000 1.164 357 E HN 0.560 nan 8.360 nan 0.000 0.414 358 D N 3.739 124.153 120.400 0.023 0.000 2.411 358 D HA 0.364 5.004 4.640 -0.001 0.000 0.239 358 D C -0.211 176.158 176.300 0.115 0.000 1.307 358 D CA 0.896 54.935 54.000 0.066 0.000 0.930 358 D CB 0.625 41.472 40.800 0.078 0.000 1.395 358 D HN 0.794 nan 8.370 nan 0.000 0.536 362 F N 1.889 121.810 119.950 -0.047 0.000 2.405 362 F HA 0.402 4.929 4.527 0.000 0.000 0.355 362 F C 0.311 176.028 175.800 -0.137 0.000 1.121 362 F CA -0.194 57.753 58.000 -0.088 0.000 1.112 362 F CB 1.882 40.840 39.000 -0.070 0.000 1.126 362 F HN -0.291 nan 8.300 nan 0.000 0.481 363 T N 4.945 119.461 114.554 -0.062 0.000 2.841 363 T HA 0.521 4.871 4.350 -0.001 0.000 0.285 363 T C -0.169 174.324 174.700 -0.345 0.000 0.991 363 T CA -0.571 61.363 62.100 -0.277 0.000 0.966 363 T CB 1.106 69.678 68.868 -0.494 0.000 0.962 363 T HN 0.270 nan 8.240 nan 0.000 0.438 364 I N 3.310 123.680 120.570 -0.333 0.000 2.371 364 I HA 0.351 4.521 4.170 -0.001 0.000 0.290 364 I C -0.588 175.306 176.117 -0.371 0.000 1.028 364 I CA -0.402 60.749 61.300 -0.249 0.000 1.345 364 I CB 0.344 38.320 38.000 -0.041 0.000 1.407 364 I HN 0.510 nan 8.210 nan 0.000 0.501 365 F N 6.418 126.379 119.950 0.018 0.000 2.436 365 F HA 0.453 4.980 4.527 -0.001 0.000 0.340 365 F C -0.313 175.578 175.800 0.152 0.000 1.113 365 F CA -0.644 57.374 58.000 0.030 0.000 1.022 365 F CB 1.495 40.451 39.000 -0.073 0.000 1.128 365 F HN 0.279 nan 8.300 nan 0.000 0.466 366 F N 4.553 124.601 119.950 0.164 0.000 2.539 366 F HA 0.408 4.934 4.527 -0.001 0.000 0.328 366 F C -0.845 175.006 175.800 0.084 0.000 1.148 366 F CA -0.846 57.205 58.000 0.086 0.000 0.940 366 F CB 0.935 39.956 39.000 0.035 0.000 1.194 366 F HN 0.336 nan 8.300 nan 0.000 0.438 367 N N 6.348 124.754 118.700 -0.489 0.000 2.699 367 N HA 0.129 4.869 4.740 -0.001 0.000 0.232 367 N C 0.714 175.833 175.510 -0.651 0.000 1.027 367 N CA 0.006 52.804 53.050 -0.419 0.000 0.920 367 N CB 1.034 39.398 38.487 -0.206 0.000 1.148 367 N HN 0.900 nan 8.380 nan 0.000 0.509 368 K N 2.411 122.436 120.400 -0.626 0.000 2.155 368 K HA -0.017 4.303 4.320 -0.001 0.000 0.203 368 K C 1.734 178.226 176.600 -0.179 0.000 1.052 368 K CA 0.653 56.692 56.287 -0.414 0.000 0.948 368 K CB 0.253 32.736 32.500 -0.029 0.000 0.728 368 K HN 0.386 nan 8.250 nan 0.000 0.448 369 R N 0.488 120.903 120.500 -0.143 0.000 2.092 369 R HA -0.096 4.244 4.340 -0.001 0.000 0.231 369 R C 1.116 177.337 176.300 -0.131 0.000 1.119 369 R CA 1.375 57.419 56.100 -0.094 0.000 0.970 369 R CB 0.172 30.431 30.300 -0.068 0.000 0.864 369 R HN 0.146 nan 8.270 nan 0.000 0.440 370 E N 0.494 120.589 120.200 -0.176 0.000 2.474 370 E HA -0.001 4.349 4.350 -0.001 0.000 0.194 370 E C -0.193 176.249 176.600 -0.263 0.000 1.041 370 E CA 0.178 56.473 56.400 -0.175 0.000 0.874 370 E CB 0.312 29.930 29.700 -0.137 0.000 0.914 370 E HN 0.201 nan 8.360 nan 0.000 0.498 371 K N 0.986 121.162 120.400 -0.372 0.000 3.393 371 K HA -0.191 4.129 4.320 -0.001 0.000 0.272 371 K C -0.462 175.850 176.600 -0.479 0.000 1.004 371 K CA 0.649 56.511 56.287 -0.708 0.000 0.764 371 K CB -1.077 30.782 32.500 -1.069 0.000 1.373 371 K HN 0.013 nan 8.250 nan 0.000 0.458 372 K N 0.696 120.957 120.400 -0.232 0.000 2.501 372 K HA 0.527 4.847 4.320 -0.001 0.000 0.252 372 K C -0.948 175.667 176.600 0.025 0.000 0.934 372 K CA -0.836 55.418 56.287 -0.055 0.000 0.797 372 K CB 1.627 34.089 32.500 -0.064 0.000 1.270 372 K HN -0.007 nan 8.250 nan 0.000 0.431 373 L N 0.489 121.830 121.223 0.196 0.000 2.371 373 L HA 0.567 4.906 4.340 -0.001 0.000 0.262 373 L C -0.508 176.595 176.870 0.389 0.000 1.006 373 L CA -0.660 54.383 54.840 0.338 0.000 0.818 373 L CB 2.311 44.641 42.059 0.451 0.000 1.354 373 L HN 0.464 nan 8.230 nan 0.000 0.415 374 S N 1.199 117.134 115.700 0.391 0.000 2.541 374 S HA 0.747 5.216 4.470 -0.001 0.000 0.280 374 S C -1.634 173.067 174.600 0.168 0.000 1.112 374 S CA -0.436 57.967 58.200 0.337 0.000 0.925 374 S CB 1.692 65.156 63.200 0.439 0.000 1.067 374 S HN 0.455 nan 8.310 nan 0.000 0.479 375 L N 5.085 126.194 121.223 -0.189 0.000 2.325 375 L HA 0.580 4.920 4.340 -0.001 0.000 0.281 375 L C -1.070 175.738 176.870 -0.104 0.000 1.004 375 L CA -0.044 54.519 54.840 -0.461 0.000 0.823 375 L CB 0.930 42.123 42.059 -1.444 0.000 1.236 375 L HN 0.747 nan 8.230 nan 0.000 0.415 376 H N 6.359 125.344 119.070 -0.143 0.000 2.504 376 H HA 0.445 5.001 4.556 -0.001 0.000 0.322 376 H C -0.816 174.419 175.328 -0.155 0.000 1.055 376 H CA -0.705 55.301 56.048 -0.071 0.000 1.231 376 H CB 1.669 31.497 29.762 0.109 0.000 1.417 376 H HN 0.528 nan 8.280 nan 0.000 0.472 377 I N 3.097 123.583 120.570 -0.141 0.000 2.330 377 I HA 0.288 4.457 4.170 -0.001 0.000 0.286 377 I C 0.489 176.472 176.117 -0.224 0.000 1.025 377 I CA -0.476 60.645 61.300 -0.299 0.000 1.197 377 I CB 1.132 38.985 38.000 -0.245 0.000 1.358 377 I HN 0.547 nan 8.210 nan 0.000 0.467 378 A N 4.266 126.944 122.820 -0.237 0.000 2.304 378 A HA 0.337 4.656 4.320 -0.001 0.000 0.271 378 A C 0.323 177.822 177.584 -0.142 0.000 1.091 378 A CA -0.355 51.600 52.037 -0.137 0.000 0.812 378 A CB 0.164 19.101 19.000 -0.105 0.000 1.056 378 A HN 0.832 nan 8.150 nan 0.000 0.489 379 D N 0.695 121.049 120.400 -0.076 0.000 2.740 379 D HA -0.140 4.500 4.640 -0.001 0.000 0.231 379 D C 0.438 176.705 176.300 -0.054 0.000 1.194 379 D CA 1.440 55.409 54.000 -0.052 0.000 0.673 379 D CB -1.656 39.112 40.800 -0.052 0.000 0.995 379 D HN 0.866 nan 8.370 nan 0.000 0.411 380 S N -0.361 115.313 115.700 -0.043 0.000 2.558 380 S HA 0.189 4.658 4.470 -0.001 0.000 0.288 380 S C 0.316 174.931 174.600 0.025 0.000 1.318 380 S CA -0.106 58.080 58.200 -0.024 0.000 1.056 380 S CB 1.686 64.874 63.200 -0.020 0.000 0.853 380 S HN 0.277 nan 8.310 nan 0.000 0.505 381 Q N 2.346 122.177 119.800 0.051 0.000 2.348 381 Q HA 0.373 4.713 4.340 -0.001 0.000 0.271 381 Q C -2.018 174.044 176.000 0.103 0.000 1.067 381 Q CA -2.533 53.315 55.803 0.076 0.000 0.839 381 Q CB 1.619 30.404 28.738 0.079 0.000 1.354 381 Q HN 0.360 nan 8.270 nan 0.000 0.447 382 P HA -0.172 nan 4.420 nan 0.000 0.218 382 P C 0.856 178.237 177.300 0.133 0.000 1.146 382 P CA 1.375 64.540 63.100 0.109 0.000 0.813 382 P CB 0.139 31.894 31.700 0.092 0.000 0.778 383 G N -1.092 107.786 108.800 0.131 0.000 2.920 383 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.208 383 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.208 383 G C 0.904 175.974 174.900 0.284 0.000 1.159 383 G CA 0.146 45.331 45.100 0.142 0.000 0.784 383 G HN 0.180 nan 8.290 nan 0.000 0.535 384 D N 0.645 121.220 120.400 0.291 0.000 2.348 384 D HA 0.033 4.673 4.640 -0.001 0.000 0.211 384 D C 1.083 177.602 176.300 0.366 0.000 0.998 384 D CA 0.165 54.403 54.000 0.396 0.000 0.873 384 D CB 0.138 41.132 40.800 0.323 0.000 0.925 384 D HN 0.060 nan 8.370 nan 0.000 0.524 385 S N 0.843 116.703 115.700 0.267 0.000 2.784 385 S HA 0.306 4.776 4.470 -0.001 0.000 0.322 385 S C 0.383 175.063 174.600 0.133 0.000 1.234 385 S CA 0.085 58.392 58.200 0.179 0.000 1.064 385 S CB 0.384 63.682 63.200 0.162 0.000 0.787 385 S HN 0.398 nan 8.310 nan 0.000 0.506 386 A N 3.478 126.274 122.820 -0.039 0.000 2.490 386 A HA 0.615 4.934 4.320 -0.001 0.000 0.292 386 A C -0.588 176.788 177.584 -0.347 0.000 1.047 386 A CA -1.004 50.821 52.037 -0.354 0.000 0.632 386 A CB 0.526 18.924 19.000 -1.003 0.000 1.323 386 A HN 0.497 nan 8.150 nan 0.000 0.448 387 T N 1.407 115.671 114.554 -0.484 0.000 2.771 387 T HA 0.572 4.922 4.350 -0.001 0.000 0.291 387 T C -1.199 173.118 174.700 -0.639 0.000 0.954 387 T CA 0.604 62.357 62.100 -0.578 0.000 1.045 387 T CB -0.116 68.384 68.868 -0.614 0.000 0.917 387 T HN 0.335 nan 8.240 nan 0.000 0.484 388 Y N 2.133 122.181 120.300 -0.420 0.000 2.352 388 Y HA 0.563 5.113 4.550 -0.001 0.000 0.339 388 Y C -0.325 175.439 175.900 -0.227 0.000 0.992 388 Y CA -1.196 56.827 58.100 -0.129 0.000 1.100 388 Y CB 1.052 39.566 38.460 0.090 0.000 1.192 388 Y HN 0.560 nan 8.280 nan 0.000 0.458 389 F N 2.012 122.108 119.950 0.244 0.000 2.495 389 F HA 0.504 5.032 4.527 0.001 0.000 0.327 389 F C -0.190 175.591 175.800 -0.032 0.000 1.103 389 F CA -0.932 57.133 58.000 0.109 0.000 0.949 389 F CB 1.299 40.352 39.000 0.089 0.000 1.142 389 F HN 0.421 nan 8.300 nan 0.000 0.457 390 c N 3.642 122.074 118.600 -0.280 0.000 2.329 390 c HA 0.925 5.494 4.570 -0.001 0.000 0.329 390 c C -0.024 173.841 174.090 -0.374 0.000 1.275 390 c CA -0.194 55.613 56.329 -0.871 0.000 1.726 390 c CB -0.859 40.763 42.510 -1.479 0.000 2.291 390 c HN 0.927 nan 8.230 nan 0.000 0.514 391 A N 4.174 126.726 122.820 -0.447 0.000 2.346 391 A HA 0.979 5.299 4.320 -0.001 0.000 0.313 391 A C -0.589 176.606 177.584 -0.648 0.000 1.140 391 A CA -0.224 51.418 52.037 -0.658 0.000 0.826 391 A CB 1.347 19.743 19.000 -1.007 0.000 1.332 391 A HN 1.999 nan 8.150 nan 0.000 0.457 392 A N 0.522 122.829 122.820 -0.856 0.000 2.375 392 A HA 0.686 5.005 4.320 -0.001 0.000 0.295 392 A C -1.218 175.689 177.584 -1.128 0.000 1.066 392 A CA -0.165 51.156 52.037 -1.194 0.000 0.722 392 A CB 0.545 18.674 19.000 -1.452 0.000 1.206 392 A HN 0.668 nan 8.150 nan 0.000 0.435 393 I N 1.921 122.014 120.570 -0.796 0.000 2.436 393 I HA 0.246 4.416 4.170 -0.001 0.000 0.289 393 I C -0.582 175.476 176.117 -0.099 0.000 1.010 393 I CA -0.316 60.777 61.300 -0.345 0.000 1.098 393 I CB 1.935 39.848 38.000 -0.145 0.000 1.266 393 I HN 0.615 nan 8.210 nan 0.000 0.434 394 D N 4.631 125.096 120.400 0.108 0.000 2.344 394 D HA 0.011 4.651 4.640 -0.001 0.000 0.253 394 D C 1.356 177.666 176.300 0.017 0.000 1.255 394 D CA 0.136 54.196 54.000 0.100 0.000 0.894 394 D CB 1.078 41.938 40.800 0.099 0.000 1.067 394 D HN 0.691 nan 8.370 nan 0.000 0.492 395 T N 1.064 115.615 114.554 -0.005 0.000 3.051 395 T HA -0.075 4.275 4.350 -0.001 0.000 0.269 395 T C 1.251 175.933 174.700 -0.031 0.000 1.127 395 T CA 0.562 62.642 62.100 -0.034 0.000 1.107 395 T CB 0.268 69.095 68.868 -0.069 0.000 0.898 395 T HN 0.180 nan 8.240 nan 0.000 0.517 396 N N 1.545 120.235 118.700 -0.017 0.000 2.420 396 N HA 0.286 5.026 4.740 -0.001 0.000 0.185 396 N C 2.054 177.557 175.510 -0.012 0.000 1.033 396 N CA 1.193 54.234 53.050 -0.015 0.000 0.879 396 N CB -0.436 38.044 38.487 -0.011 0.000 1.071 396 N HN 0.523 nan 8.380 nan 0.000 0.437 397 A N 0.135 122.951 122.820 -0.006 0.000 2.206 397 A HA 0.167 4.487 4.320 -0.001 0.000 0.211 397 A C 0.479 178.064 177.584 0.001 0.000 1.158 397 A CA 0.754 52.789 52.037 -0.003 0.000 0.761 397 A CB -1.473 17.526 19.000 -0.003 0.000 0.801 397 A HN 0.517 nan 8.150 nan 0.000 0.473 398 Y N -0.246 120.053 120.300 -0.002 0.000 2.987 398 Y HA -0.097 4.453 4.550 -0.001 0.000 0.177 398 Y C 0.070 175.967 175.900 -0.005 0.000 1.560 398 Y CA 1.151 59.246 58.100 -0.008 0.000 0.893 398 Y CB -2.677 35.775 38.460 -0.013 0.000 1.372 398 Y HN 1.145 nan 8.280 nan 0.000 0.397 399 K N 0.052 120.450 120.400 -0.002 0.000 2.523 399 K HA 0.888 5.207 4.320 -0.001 0.000 0.257 399 K C -1.346 175.217 176.600 -0.061 0.000 0.932 399 K CA -0.634 55.650 56.287 -0.006 0.000 0.812 399 K CB 2.719 35.240 32.500 0.034 0.000 1.326 399 K HN 0.709 nan 8.250 nan 0.000 0.433 400 V N 3.647 123.492 119.914 -0.114 0.000 2.409 400 V HA 0.422 4.542 4.120 -0.001 0.000 0.291 400 V C -0.637 175.252 176.094 -0.341 0.000 1.020 400 V CA -0.838 61.293 62.300 -0.281 0.000 0.848 400 V CB 1.234 32.885 31.823 -0.287 0.000 0.990 400 V HN 0.690 nan 8.190 nan 0.000 0.430 401 I N 4.966 125.225 120.570 -0.518 0.000 2.378 401 I HA 0.485 4.654 4.170 -0.001 0.000 0.291 401 I C -0.420 175.339 176.117 -0.597 0.000 0.992 401 I CA -0.713 60.336 61.300 -0.420 0.000 1.154 401 I CB 1.356 39.135 38.000 -0.368 0.000 1.315 401 I HN 0.403 nan 8.210 nan 0.000 0.448 402 F N 3.183 123.014 119.950 -0.199 0.000 2.421 402 F HA 0.589 5.115 4.527 -0.002 0.000 0.337 402 F C 1.279 177.034 175.800 -0.075 0.000 1.105 402 F CA -0.326 57.571 58.000 -0.173 0.000 1.049 402 F CB 1.753 40.614 39.000 -0.231 0.000 1.139 402 F HN 0.543 nan 8.300 nan 0.000 0.479 403 G N 2.236 111.126 108.800 0.149 0.000 2.667 403 G HA2 0.113 4.073 3.960 -0.001 0.000 0.250 403 G HA3 0.113 4.073 3.960 -0.001 0.000 0.250 403 G C 0.460 175.519 174.900 0.266 0.000 1.212 403 G CA -0.551 44.632 45.100 0.138 0.000 0.874 403 G HN 0.752 nan 8.290 nan 0.000 0.561 404 K N 0.097 120.604 120.400 0.178 0.000 2.459 404 K HA 0.234 4.554 4.320 -0.001 0.000 0.193 404 K C 1.153 177.819 176.600 0.110 0.000 1.030 404 K CA 0.679 57.085 56.287 0.199 0.000 1.026 404 K CB -0.019 32.555 32.500 0.124 0.000 0.809 404 K HN 0.978 nan 8.250 nan 0.000 0.504 405 G N 0.824 109.579 108.800 -0.074 0.000 2.692 405 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.686 405 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.686 405 G C -0.702 174.028 174.900 -0.283 0.000 1.243 405 G CA -0.980 43.821 45.100 -0.499 0.000 0.782 405 G HN 0.016 nan 8.290 nan 0.000 0.625 406 T N 1.780 116.156 114.554 -0.296 0.000 2.809 406 T HA 0.560 4.910 4.350 -0.001 0.000 0.284 406 T C -0.272 174.290 174.700 -0.230 0.000 0.992 406 T CA -0.470 61.560 62.100 -0.117 0.000 0.957 406 T CB 0.899 69.784 68.868 0.029 0.000 0.942 406 T HN 0.650 nan 8.240 nan 0.000 0.439 407 H N 2.207 121.221 119.070 -0.093 0.000 2.864 407 H HA 0.432 4.987 4.556 -0.001 0.000 0.281 407 H C -0.175 174.997 175.328 -0.260 0.000 1.093 407 H CA -0.588 55.359 56.048 -0.169 0.000 1.453 407 H CB 0.277 29.965 29.762 -0.124 0.000 1.462 407 H HN 0.262 nan 8.280 nan 0.000 0.480 408 L N 4.474 125.591 121.223 -0.176 0.000 2.295 408 L HA 0.341 4.681 4.340 -0.001 0.000 0.285 408 L C -0.921 175.743 176.870 -0.345 0.000 1.035 408 L CA -0.480 54.265 54.840 -0.158 0.000 0.806 408 L CB 0.460 42.535 42.059 0.026 0.000 1.214 408 L HN 0.683 nan 8.230 nan 0.000 0.426 409 H N 3.720 122.810 119.070 0.034 0.000 2.646 409 H HA 0.563 5.119 4.556 -0.001 0.000 0.328 409 H C -0.957 174.350 175.328 -0.036 0.000 0.998 409 H CA -0.748 55.304 56.048 0.006 0.000 1.225 409 H CB 1.585 31.326 29.762 -0.036 0.000 1.457 409 H HN 0.359 nan 8.280 nan 0.000 0.505 410 V N 4.739 124.709 119.914 0.092 0.000 2.328 410 V HA 0.168 4.287 4.120 -0.001 0.000 0.278 410 V C -0.484 175.642 176.094 0.053 0.000 1.021 410 V CA -0.680 61.651 62.300 0.053 0.000 0.838 410 V CB 0.681 32.548 31.823 0.073 0.000 0.999 410 V HN 0.470 nan 8.190 nan 0.000 0.447 411 L N 9.358 130.581 121.223 -0.001 0.000 2.275 411 L HA 0.568 4.907 4.340 -0.001 0.000 0.288 411 L C -1.666 175.340 176.870 0.226 0.000 1.046 411 L CA -1.717 53.136 54.840 0.023 0.000 0.805 411 L CB 1.293 43.175 42.059 -0.295 0.000 1.193 411 L HN 0.407 nan 8.230 nan 0.000 0.426 412 P HA 0.000 nan 4.420 nan 0.000 0.216 412 P CA 0.000 63.224 63.100 0.206 0.000 0.800 412 P CB 0.000 31.779 31.700 0.131 0.000 0.726