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 1c9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVRVAV LDTGISXTHP DLNIRGGASF DATA SEQUENCE VPGEPSTQXD GNGHGTHVAG TIAALNNSIG VLGVAPSAEL YAVKVLGASG DATA SEQUENCE SGSYSSIAQG LEWAGNNGMH VASLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGAGS XXXXISYPAR YANAMAVGAT DQNNNRASFS QYGAGLDIVA DATA SEQUENCE PGVNVQSTYP GSTYASLNGT SMATPHVAGA AALVKQKNPS WSNVQIRNHL DATA SEQUENCE KNTATSLGST NLYGSGLVNA EAAAR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.046 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 Q N 1.129 120.906 119.800 -0.039 0.000 2.230 2 Q HA 0.705 5.050 4.340 0.008 0.000 0.253 2 Q C -0.053 175.912 176.000 -0.057 0.000 0.919 2 Q CA -0.117 55.652 55.803 -0.057 0.000 0.908 2 Q CB 1.124 29.844 28.738 -0.030 0.000 1.245 2 Q HN 1.102 nan 8.270 nan 0.000 0.437 3 S N 1.317 116.967 115.700 -0.082 0.000 2.607 3 S HA 0.623 5.097 4.470 0.008 0.000 0.303 3 S C -0.666 173.916 174.600 -0.031 0.000 1.086 3 S CA -0.881 57.289 58.200 -0.049 0.000 0.995 3 S CB 1.788 64.957 63.200 -0.052 0.000 1.084 3 S HN 0.420 nan 8.310 nan 0.000 0.507 4 V N 2.885 122.799 119.914 0.001 0.000 2.294 4 V HA 0.358 4.482 4.120 0.008 0.000 0.272 4 V C -2.297 173.816 176.094 0.033 0.000 1.027 4 V CA -1.654 60.655 62.300 0.016 0.000 0.823 4 V CB 0.234 32.075 31.823 0.029 0.000 1.030 4 V HN 0.774 nan 8.190 nan 0.000 0.457 5 P HA -0.049 nan 4.420 nan 0.000 0.266 5 P C 1.067 178.403 177.300 0.060 0.000 1.193 5 P CA -0.153 62.971 63.100 0.039 0.000 0.770 5 P CB 0.437 32.123 31.700 -0.024 0.000 0.836 6 W N 2.557 123.885 121.300 0.047 0.000 2.325 6 W HA -0.160 4.505 4.660 0.009 0.000 0.299 6 W C 1.311 177.859 176.519 0.048 0.000 1.215 6 W CA 1.475 58.842 57.345 0.037 0.000 1.244 6 W CB -1.980 27.496 29.460 0.027 0.000 1.140 6 W HN 0.424 nan 8.180 nan 0.000 0.523 7 G N 2.254 110.498 108.800 -0.928 0.000 2.442 7 G HA2 -0.247 3.717 3.960 0.008 0.000 0.219 7 G HA3 -0.247 3.717 3.960 0.008 0.000 0.219 7 G C 1.499 176.256 174.900 -0.238 0.000 1.141 7 G CA 1.692 46.253 45.100 -0.898 0.000 0.763 7 G HN 0.185 nan 8.290 nan 0.000 0.554 8 I N 2.254 122.784 120.570 -0.067 0.000 2.202 8 I HA -0.146 4.028 4.170 0.008 0.000 0.242 8 I C 3.083 179.190 176.117 -0.016 0.000 1.091 8 I CA 1.834 63.138 61.300 0.006 0.000 1.368 8 I CB -1.356 36.643 38.000 -0.002 0.000 1.058 8 I HN 0.324 nan 8.210 nan 0.000 0.410 9 S N 0.834 116.534 115.700 0.000 0.000 2.406 9 S HA -0.153 4.322 4.470 0.008 0.000 0.228 9 S C 2.074 176.688 174.600 0.024 0.000 1.020 9 S CA 0.528 58.738 58.200 0.017 0.000 0.965 9 S CB -0.381 62.848 63.200 0.047 0.000 0.798 9 S HN 0.215 nan 8.310 nan 0.000 0.488 10 R N 2.324 122.845 120.500 0.036 0.000 2.091 10 R HA -0.052 4.293 4.340 0.008 0.000 0.238 10 R C 2.175 178.464 176.300 -0.018 0.000 1.136 10 R CA 1.972 58.099 56.100 0.046 0.000 0.959 10 R CB -1.381 28.967 30.300 0.080 0.000 0.856 10 R HN 0.547 nan 8.270 nan 0.000 0.437 11 V N -1.159 118.722 119.914 -0.055 0.000 3.573 11 V HA 0.105 4.230 4.120 0.008 0.000 0.270 11 V C 0.222 176.294 176.094 -0.036 0.000 1.221 11 V CA 0.819 63.094 62.300 -0.042 0.000 1.163 11 V CB -0.696 31.111 31.823 -0.027 0.000 0.847 11 V HN 0.518 nan 8.190 nan 0.000 0.468 12 Q N -1.021 118.753 119.800 -0.043 0.000 2.503 12 Q HA -0.313 4.032 4.340 0.008 0.000 0.267 12 Q C 1.460 177.388 176.000 -0.120 0.000 1.030 12 Q CA 0.648 56.413 55.803 -0.062 0.000 1.041 12 Q CB -1.984 26.728 28.738 -0.044 0.000 1.406 12 Q HN 0.949 nan 8.270 nan 0.000 0.524 13 A N 0.372 123.098 122.820 -0.156 0.000 1.883 13 A HA -0.132 4.193 4.320 0.008 0.000 0.217 13 A C -0.529 176.644 177.584 -0.685 0.000 1.186 13 A CA 1.874 53.709 52.037 -0.337 0.000 0.624 13 A CB -0.971 17.887 19.000 -0.236 0.000 0.822 13 A HN 0.378 nan 8.150 nan 0.000 0.444 14 P HA -0.136 nan 4.420 nan 0.000 0.218 14 P C 1.641 178.822 177.300 -0.197 0.000 1.148 14 P CA 1.853 64.745 63.100 -0.347 0.000 0.822 14 P CB -0.103 31.536 31.700 -0.103 0.000 0.784 15 A N -0.175 122.554 122.820 -0.152 0.000 1.930 15 A HA -0.064 4.260 4.320 0.008 0.000 0.217 15 A C 2.288 179.834 177.584 -0.063 0.000 1.175 15 A CA 1.939 53.932 52.037 -0.074 0.000 0.627 15 A CB -1.480 17.488 19.000 -0.054 0.000 0.815 15 A HN 0.204 nan 8.150 nan 0.000 0.443 16 A N -0.654 122.099 122.820 -0.112 0.000 1.897 16 A HA -0.112 4.213 4.320 0.008 0.000 0.215 16 A C 1.867 179.481 177.584 0.051 0.000 1.181 16 A CA 1.421 53.434 52.037 -0.039 0.000 0.620 16 A CB -0.986 17.993 19.000 -0.035 0.000 0.821 16 A HN 0.749 nan 8.150 nan 0.000 0.443 17 H N -0.276 118.792 119.070 -0.003 0.000 2.421 17 H HA -0.096 4.465 4.556 0.008 0.000 0.298 17 H C 1.765 177.090 175.328 -0.006 0.000 1.087 17 H CA 1.206 57.251 56.048 -0.006 0.000 1.330 17 H CB -0.155 29.604 29.762 -0.005 0.000 1.388 17 H HN 0.609 nan 8.280 nan 0.000 0.526 18 N N 0.665 119.430 118.700 0.109 0.000 2.453 18 N HA -0.063 4.682 4.740 0.008 0.000 0.183 18 N C 1.117 176.649 175.510 0.038 0.000 1.041 18 N CA 0.294 53.379 53.050 0.058 0.000 0.900 18 N CB 0.143 38.648 38.487 0.030 0.000 0.961 18 N HN 0.299 nan 8.380 nan 0.000 0.443 19 R N -0.085 120.437 120.500 0.036 0.000 2.359 19 R HA 0.149 4.494 4.340 0.008 0.000 0.231 19 R C 0.741 177.053 176.300 0.020 0.000 0.913 19 R CA 0.331 56.443 56.100 0.020 0.000 1.075 19 R CB 0.571 30.877 30.300 0.011 0.000 1.087 19 R HN 0.194 nan 8.270 nan 0.000 0.515 20 G N 1.254 110.074 108.800 0.034 0.000 2.157 20 G HA2 -0.253 3.712 3.960 0.008 0.000 0.248 20 G HA3 -0.253 3.712 3.960 0.008 0.000 0.248 20 G C -0.008 174.904 174.900 0.020 0.000 0.979 20 G CA -0.331 44.781 45.100 0.020 0.000 0.650 20 G HN 0.184 nan 8.290 nan 0.000 0.529 21 L N 1.453 122.705 121.223 0.048 0.000 2.257 21 L HA 0.607 4.952 4.340 0.008 0.000 0.290 21 L C 1.382 178.310 176.870 0.096 0.000 1.044 21 L CA 0.220 55.087 54.840 0.046 0.000 0.810 21 L CB 1.581 43.660 42.059 0.034 0.000 1.193 21 L HN 0.326 nan 8.230 nan 0.000 0.425 22 T N -2.758 111.812 114.554 0.026 0.000 3.087 22 T HA 0.274 4.629 4.350 0.008 0.000 0.283 22 T C 1.075 175.765 174.700 -0.017 0.000 0.956 22 T CA 0.354 62.435 62.100 -0.032 0.000 0.894 22 T CB 0.863 69.669 68.868 -0.103 0.000 1.160 22 T HN 0.806 nan 8.240 nan 0.000 0.532 23 G N 1.350 110.150 108.800 0.001 0.000 2.176 23 G HA2 -0.243 3.722 3.960 0.008 0.000 0.232 23 G HA3 -0.243 3.722 3.960 0.008 0.000 0.232 23 G C 0.172 175.073 174.900 0.002 0.000 0.986 23 G CA 0.102 45.205 45.100 0.005 0.000 0.643 23 G HN 0.898 nan 8.290 nan 0.000 0.522 24 S N 0.254 115.948 115.700 -0.010 0.000 2.563 24 S HA 0.434 4.909 4.470 0.008 0.000 0.294 24 S C 1.851 176.453 174.600 0.004 0.000 1.279 24 S CA 1.934 60.132 58.200 -0.003 0.000 1.069 24 S CB 0.131 63.323 63.200 -0.015 0.000 0.828 24 S HN 2.230 nan 8.310 nan 0.000 0.497 25 G N 2.877 111.697 108.800 0.033 0.000 2.162 25 G HA2 -0.221 3.744 3.960 0.008 0.000 0.260 25 G HA3 -0.221 3.744 3.960 0.008 0.000 0.260 25 G C 0.039 174.993 174.900 0.090 0.000 0.976 25 G CA 0.208 45.342 45.100 0.058 0.000 0.655 25 G HN 1.005 nan 8.290 nan 0.000 0.533 26 V N 0.667 120.632 119.914 0.085 0.000 2.427 26 V HA 0.577 4.701 4.120 0.008 0.000 0.286 26 V C 0.703 176.985 176.094 0.313 0.000 1.034 26 V CA -0.721 61.659 62.300 0.133 0.000 0.893 26 V CB 1.495 33.324 31.823 0.010 0.000 0.982 26 V HN 0.358 nan 8.190 nan 0.000 0.452 27 R N 3.275 124.107 120.500 0.553 0.000 2.229 27 R HA 0.667 5.012 4.340 0.008 0.000 0.328 27 R C -1.175 175.303 176.300 0.297 0.000 1.009 27 R CA -0.391 55.923 56.100 0.357 0.000 0.864 27 R CB 1.624 31.989 30.300 0.108 0.000 1.085 27 R HN 0.548 nan 8.270 nan 0.000 0.453 28 V N 2.274 122.386 119.914 0.329 0.000 2.487 28 V HA 0.601 4.726 4.120 0.008 0.000 0.298 28 V C -0.174 176.109 176.094 0.316 0.000 1.028 28 V CA -0.967 61.489 62.300 0.259 0.000 0.860 28 V CB 1.732 33.664 31.823 0.181 0.000 0.991 28 V HN 0.882 nan 8.190 nan 0.000 0.427 29 A N 4.404 127.385 122.820 0.268 0.000 2.304 29 A HA 0.799 5.124 4.320 0.008 0.000 0.323 29 A C -0.578 177.123 177.584 0.194 0.000 1.195 29 A CA -0.518 51.693 52.037 0.291 0.000 0.826 29 A CB 1.325 20.526 19.000 0.336 0.000 1.184 29 A HN 0.698 nan 8.150 nan 0.000 0.496 30 V N 4.155 124.164 119.914 0.158 0.000 2.294 30 V HA 0.204 4.329 4.120 0.008 0.000 0.272 30 V C -0.626 175.529 176.094 0.101 0.000 1.027 30 V CA -0.163 62.205 62.300 0.114 0.000 0.823 30 V CB 0.599 32.471 31.823 0.082 0.000 1.030 30 V HN 0.696 nan 8.190 nan 0.000 0.457 31 L N 5.856 127.144 121.223 0.108 0.000 2.282 31 L HA 0.546 4.891 4.340 0.008 0.000 0.287 31 L C 0.262 177.182 176.870 0.083 0.000 1.075 31 L CA 0.922 55.818 54.840 0.093 0.000 0.839 31 L CB 0.181 42.301 42.059 0.101 0.000 1.219 31 L HN 0.680 nan 8.230 nan 0.000 0.434 32 D N -0.296 120.144 120.400 0.067 0.000 4.243 32 D HA 0.111 4.756 4.640 0.008 0.000 0.333 32 D C 0.759 177.079 176.300 0.033 0.000 1.611 32 D CA 0.532 54.570 54.000 0.064 0.000 0.979 32 D CB 1.035 41.913 40.800 0.130 0.000 1.457 32 D HN 0.271 nan 8.370 nan 0.000 0.646 33 T N -0.933 113.643 114.554 0.037 0.000 3.129 33 T HA 0.532 4.887 4.350 0.008 0.000 0.251 33 T C 0.978 175.673 174.700 -0.009 0.000 1.117 33 T CA 0.994 63.098 62.100 0.008 0.000 1.034 33 T CB 0.035 68.910 68.868 0.012 0.000 0.968 33 T HN 0.822 nan 8.240 nan 0.000 0.526 34 G N 0.795 109.591 108.800 -0.006 0.000 2.384 34 G HA2 0.177 4.142 3.960 0.008 0.000 0.668 34 G HA3 0.177 4.142 3.960 0.008 0.000 0.668 34 G C -1.503 173.381 174.900 -0.026 0.000 1.280 34 G CA -0.745 44.336 45.100 -0.032 0.000 0.992 34 G HN 0.521 nan 8.290 nan 0.000 0.512 35 I N 0.781 121.326 120.570 -0.042 0.000 2.500 35 I HA 0.421 4.595 4.170 0.008 0.000 0.286 35 I C 0.492 176.578 176.117 -0.051 0.000 1.063 35 I CA -0.675 60.597 61.300 -0.045 0.000 1.062 35 I CB 1.994 39.970 38.000 -0.041 0.000 1.223 35 I HN 0.526 nan 8.210 nan 0.000 0.435 39 H N 3.313 122.345 119.070 -0.063 0.000 3.046 39 H HA 0.350 4.911 4.556 0.007 0.000 0.363 39 H C -2.412 172.891 175.328 -0.041 0.000 1.203 39 H CA -1.645 54.361 56.048 -0.070 0.000 1.169 39 H CB 2.783 32.489 29.762 -0.094 0.000 1.851 39 H HN 0.318 nan 8.280 nan 0.000 0.546 40 P HA -0.032 nan 4.420 nan 0.000 0.226 40 P C 0.501 177.906 177.300 0.175 0.000 1.153 40 P CA 0.915 64.032 63.100 0.030 0.000 0.777 40 P CB 0.516 32.189 31.700 -0.045 0.000 0.794 41 D N -0.884 119.780 120.400 0.439 0.000 2.424 41 D HA 0.226 4.870 4.640 0.008 0.000 0.220 41 D C 0.127 176.495 176.300 0.112 0.000 1.150 41 D CA 0.053 54.209 54.000 0.260 0.000 0.831 41 D CB -0.070 40.926 40.800 0.326 0.000 0.981 41 D HN 0.108 nan 8.370 nan 0.000 0.500 42 L N 0.010 121.293 121.223 0.099 0.000 2.354 42 L HA 0.470 4.815 4.340 0.008 0.000 0.264 42 L C -0.397 176.475 176.870 0.003 0.000 1.008 42 L CA -1.085 53.762 54.840 0.011 0.000 0.819 42 L CB 1.965 44.013 42.059 -0.018 0.000 1.339 42 L HN -0.278 nan 8.230 nan 0.000 0.420 43 N N 2.295 120.978 118.700 -0.029 0.000 2.623 43 N HA 0.426 5.171 4.740 0.008 0.000 0.256 43 N C -1.272 174.187 175.510 -0.084 0.000 1.045 43 N CA -0.306 52.717 53.050 -0.044 0.000 0.863 43 N CB 0.653 39.115 38.487 -0.041 0.000 1.182 43 N HN 0.443 nan 8.380 nan 0.000 0.523 44 I N 3.668 124.186 120.570 -0.088 0.000 2.312 44 I HA 0.276 4.451 4.170 0.008 0.000 0.291 44 I C 1.581 177.587 176.117 -0.184 0.000 1.031 44 I CA -0.616 60.603 61.300 -0.135 0.000 1.293 44 I CB 1.076 39.019 38.000 -0.094 0.000 1.403 44 I HN 0.233 nan 8.210 nan 0.000 0.484 45 R N 4.345 124.633 120.500 -0.354 0.000 2.200 45 R HA 0.304 4.648 4.340 0.008 0.000 0.208 45 R C 0.778 176.957 176.300 -0.201 0.000 1.033 45 R CA 0.184 56.077 56.100 -0.346 0.000 1.000 45 R CB 0.090 30.057 30.300 -0.555 0.000 0.906 45 R HN 0.892 nan 8.270 nan 0.000 0.462 46 G N -1.625 107.067 108.800 -0.180 0.000 2.325 46 G HA2 0.412 4.376 3.960 0.008 0.000 0.295 46 G HA3 0.412 4.376 3.960 0.008 0.000 0.295 46 G C -1.030 173.998 174.900 0.212 0.000 1.274 46 G CA -0.208 44.983 45.100 0.152 0.000 0.857 46 G HN 0.404 nan 8.290 nan 0.000 0.499 47 G N -2.000 106.938 108.800 0.231 0.000 2.356 47 G HA2 0.742 4.707 3.960 0.008 0.000 0.288 47 G HA3 0.742 4.707 3.960 0.008 0.000 0.288 47 G C -0.959 173.750 174.900 -0.319 0.000 1.302 47 G CA 0.954 45.996 45.100 -0.096 0.000 0.887 47 G HN 2.463 nan 8.290 nan 0.000 0.521 48 A N -1.129 121.337 122.820 -0.590 0.000 2.604 48 A HA 0.953 5.278 4.320 0.008 0.000 0.295 48 A C -0.492 176.692 177.584 -0.667 0.000 1.067 48 A CA 0.460 52.080 52.037 -0.696 0.000 0.683 48 A CB 1.491 19.812 19.000 -1.131 0.000 1.281 48 A HN 2.184 nan 8.150 nan 0.000 0.407 49 S N -0.017 115.279 115.700 -0.673 0.000 2.473 49 S HA 0.735 5.210 4.470 0.008 0.000 0.307 49 S C -0.977 173.178 174.600 -0.743 0.000 1.094 49 S CA -0.376 57.526 58.200 -0.496 0.000 1.070 49 S CB 0.269 63.306 63.200 -0.270 0.000 1.019 49 S HN 0.639 nan 8.310 nan 0.000 0.480 50 F N 3.179 123.071 119.950 -0.097 0.000 2.668 50 F HA 0.374 4.903 4.527 0.004 0.000 0.301 50 F C 0.006 175.781 175.800 -0.041 0.000 1.106 50 F CA -0.308 57.658 58.000 -0.057 0.000 1.289 50 F CB 0.937 39.912 39.000 -0.042 0.000 1.006 50 F HN 0.292 nan 8.300 nan 0.000 0.535 51 V N 2.642 122.565 119.914 0.014 0.000 2.328 51 V HA 0.322 4.447 4.120 0.008 0.000 0.278 51 V C -2.128 173.958 176.094 -0.013 0.000 1.021 51 V CA -2.185 60.121 62.300 0.010 0.000 0.838 51 V CB 1.076 32.894 31.823 -0.009 0.000 0.999 51 V HN -0.078 nan 8.190 nan 0.000 0.447 52 P HA 0.247 nan 4.420 nan 0.000 0.264 52 P C 1.033 178.323 177.300 -0.016 0.000 1.193 52 P CA 1.274 64.371 63.100 -0.006 0.000 0.763 52 P CB 0.728 32.430 31.700 0.005 0.000 0.810 53 G N 2.419 111.205 108.800 -0.023 0.000 2.258 53 G HA2 -0.214 3.751 3.960 0.008 0.000 0.233 53 G HA3 -0.214 3.751 3.960 0.008 0.000 0.233 53 G C -0.022 174.859 174.900 -0.031 0.000 1.006 53 G CA -0.279 44.807 45.100 -0.023 0.000 0.620 53 G HN 0.584 nan 8.290 nan 0.000 0.511 54 E N 0.706 120.882 120.200 -0.041 0.000 3.117 54 E HA 0.225 4.580 4.350 0.008 0.000 0.262 54 E C -2.047 174.509 176.600 -0.073 0.000 1.202 54 E CA -1.393 54.976 56.400 -0.051 0.000 0.853 54 E CB 2.132 31.803 29.700 -0.048 0.000 1.426 54 E HN 0.251 nan 8.360 nan 0.000 0.387 55 P HA -0.116 nan 4.420 nan 0.000 0.226 55 P C 0.755 177.990 177.300 -0.109 0.000 1.153 55 P CA 0.699 63.742 63.100 -0.096 0.000 0.777 55 P CB 0.443 32.099 31.700 -0.073 0.000 0.794 56 S N -0.099 115.548 115.700 -0.088 0.000 2.632 56 S HA 0.254 4.729 4.470 0.008 0.000 0.271 56 S C 1.282 175.822 174.600 -0.100 0.000 1.260 56 S CA -0.090 58.058 58.200 -0.086 0.000 1.010 56 S CB 0.379 63.540 63.200 -0.065 0.000 0.965 56 S HN 0.159 nan 8.310 nan 0.000 0.534 57 T N 0.903 115.397 114.554 -0.100 0.000 3.107 57 T HA 0.205 4.559 4.350 0.008 0.000 0.249 57 T C 0.663 175.317 174.700 -0.075 0.000 1.096 57 T CA -0.201 61.837 62.100 -0.102 0.000 1.012 57 T CB -0.047 68.753 68.868 -0.113 0.000 0.977 57 T HN 0.486 nan 8.240 nan 0.000 0.527 61 G N 2.652 111.415 108.800 -0.062 0.000 3.042 61 G HA2 -0.053 3.912 3.960 0.008 0.000 0.212 61 G HA3 -0.053 3.912 3.960 0.008 0.000 0.212 61 G C 0.904 175.771 174.900 -0.056 0.000 1.166 61 G CA 0.039 45.104 45.100 -0.058 0.000 0.767 61 G HN 0.453 nan 8.290 nan 0.000 0.546 62 N N -0.118 118.545 118.700 -0.061 0.000 2.606 62 N HA 0.148 4.893 4.740 0.008 0.000 0.208 62 N C 1.707 177.170 175.510 -0.079 0.000 1.046 62 N CA 1.618 54.648 53.050 -0.033 0.000 0.891 62 N CB 0.594 39.083 38.487 0.003 0.000 1.344 62 N HN 0.294 nan 8.380 nan 0.000 0.437 63 G N 0.433 109.138 108.800 -0.158 0.000 2.391 63 G HA2 -0.234 3.731 3.960 0.008 0.000 0.204 63 G HA3 -0.234 3.731 3.960 0.008 0.000 0.204 63 G C 0.941 175.787 174.900 -0.091 0.000 1.012 63 G CA 0.430 45.280 45.100 -0.417 0.000 0.651 63 G HN 0.504 nan 8.290 nan 0.000 0.494 64 H N 1.470 120.531 119.070 -0.015 0.000 2.290 64 H HA -0.098 4.462 4.556 0.007 0.000 0.298 64 H C 2.758 178.129 175.328 0.071 0.000 1.087 64 H CA 2.958 59.042 56.048 0.059 0.000 1.291 64 H CB -0.699 29.079 29.762 0.027 0.000 1.369 64 H HN 0.457 nan 8.280 nan 0.000 0.492 65 G N -0.713 108.197 108.800 0.184 0.000 2.422 65 G HA2 -0.246 3.719 3.960 0.008 0.000 0.218 65 G HA3 -0.246 3.719 3.960 0.008 0.000 0.218 65 G C 1.795 176.710 174.900 0.025 0.000 1.146 65 G CA 1.340 46.507 45.100 0.112 0.000 0.769 65 G HN 0.444 nan 8.290 nan 0.000 0.547 66 T N -0.314 114.227 114.554 -0.021 0.000 2.821 66 T HA -0.096 4.259 4.350 0.008 0.000 0.267 66 T C 2.010 176.675 174.700 -0.059 0.000 1.046 66 T CA 1.166 63.224 62.100 -0.070 0.000 1.139 66 T CB -0.338 68.451 68.868 -0.132 0.000 0.871 66 T HN 0.386 nan 8.240 nan 0.000 0.454 67 H N 0.928 119.951 119.070 -0.077 0.000 2.293 67 H HA -0.027 4.534 4.556 0.008 0.000 0.300 67 H C 2.299 177.566 175.328 -0.102 0.000 1.082 67 H CA 1.455 57.475 56.048 -0.047 0.000 1.308 67 H CB -0.415 29.351 29.762 0.006 0.000 1.375 67 H HN 0.141 nan 8.280 nan 0.000 0.495 68 V N 1.497 121.409 119.914 -0.003 0.000 2.252 68 V HA -0.322 3.803 4.120 0.008 0.000 0.249 68 V C 3.078 179.134 176.094 -0.064 0.000 1.056 68 V CA 1.944 64.230 62.300 -0.023 0.000 1.022 68 V CB -1.325 30.521 31.823 0.039 0.000 0.641 68 V HN 0.591 nan 8.190 nan 0.000 0.445 69 A N 0.339 123.126 122.820 -0.055 0.000 1.940 69 A HA -0.136 4.189 4.320 0.008 0.000 0.219 69 A C 2.377 179.895 177.584 -0.110 0.000 1.176 69 A CA 2.058 54.057 52.037 -0.063 0.000 0.631 69 A CB -1.174 17.793 19.000 -0.055 0.000 0.814 69 A HN 0.579 nan 8.150 nan 0.000 0.446 70 G N -1.634 107.065 108.800 -0.168 0.000 2.448 70 G HA2 -0.045 3.920 3.960 0.008 0.000 0.218 70 G HA3 -0.045 3.920 3.960 0.008 0.000 0.218 70 G C 1.475 176.258 174.900 -0.195 0.000 1.135 70 G CA 1.477 46.462 45.100 -0.192 0.000 0.784 70 G HN 0.440 nan 8.290 nan 0.000 0.543 71 T N 1.340 115.749 114.554 -0.242 0.000 2.821 71 T HA 0.001 4.356 4.350 0.008 0.000 0.267 71 T C 2.372 176.935 174.700 -0.228 0.000 1.046 71 T CA 0.775 62.693 62.100 -0.303 0.000 1.139 71 T CB -0.080 68.534 68.868 -0.423 0.000 0.871 71 T HN 0.274 nan 8.240 nan 0.000 0.454 72 I N 0.937 121.420 120.570 -0.145 0.000 2.163 72 I HA -0.021 4.154 4.170 0.008 0.000 0.240 72 I C 1.890 177.975 176.117 -0.052 0.000 1.081 72 I CA 1.179 62.435 61.300 -0.073 0.000 1.353 72 I CB -0.111 37.875 38.000 -0.023 0.000 1.054 72 I HN 0.157 nan 8.210 nan 0.000 0.407 73 A N 0.352 123.136 122.820 -0.061 0.000 2.676 73 A HA 0.687 5.012 4.320 0.008 0.000 0.258 73 A C 0.305 177.855 177.584 -0.057 0.000 0.898 73 A CA -0.339 51.669 52.037 -0.048 0.000 1.087 73 A CB -0.325 18.655 19.000 -0.033 0.000 1.214 73 A HN 0.175 nan 8.150 nan 0.000 0.474 74 A N 0.518 123.297 122.820 -0.067 0.000 2.511 74 A HA 0.506 4.831 4.320 0.008 0.000 0.242 74 A C 0.387 177.950 177.584 -0.034 0.000 1.069 74 A CA 0.098 52.105 52.037 -0.050 0.000 0.763 74 A CB -0.157 18.815 19.000 -0.046 0.000 1.001 74 A HN 0.660 nan 8.150 nan 0.000 0.498 75 L N 1.897 123.111 121.223 -0.015 0.000 2.456 75 L HA 0.045 4.390 4.340 0.008 0.000 0.272 75 L C 0.821 177.677 176.870 -0.024 0.000 1.189 75 L CA -0.326 54.501 54.840 -0.021 0.000 0.846 75 L CB 0.132 42.191 42.059 -0.000 0.000 1.111 75 L HN 0.760 nan 8.230 nan 0.000 0.475 76 N N 2.993 121.663 118.700 -0.050 0.000 2.482 76 N HA 0.118 4.863 4.740 0.008 0.000 0.242 76 N C -0.771 174.722 175.510 -0.028 0.000 1.100 76 N CA -0.132 52.887 53.050 -0.052 0.000 0.946 76 N CB -0.224 38.201 38.487 -0.102 0.000 1.227 76 N HN 0.744 nan 8.380 nan 0.000 0.508 77 N N -0.326 118.367 118.700 -0.011 0.000 3.662 77 N HA 0.251 4.996 4.740 0.008 0.000 0.343 77 N C -0.447 175.063 175.510 -0.001 0.000 1.583 77 N CA -0.574 52.475 53.050 -0.003 0.000 0.710 77 N CB -0.024 38.466 38.487 0.006 0.000 2.746 77 N HN -0.053 nan 8.380 nan 0.000 0.577 78 S N -0.790 114.913 115.700 0.004 0.000 2.572 78 S HA 0.412 4.887 4.470 0.008 0.000 0.228 78 S C 0.395 174.995 174.600 0.000 0.000 0.963 78 S CA -0.494 57.706 58.200 0.001 0.000 0.939 78 S CB -1.096 62.106 63.200 0.003 0.000 0.804 78 S HN 0.501 nan 8.310 nan 0.000 0.480 79 I N -4.136 116.439 120.570 0.008 0.000 3.145 79 I HA 0.874 5.049 4.170 0.008 0.000 0.313 79 I C 0.795 176.899 176.117 -0.022 0.000 1.122 79 I CA -0.840 60.466 61.300 0.010 0.000 0.987 79 I CB 0.902 38.944 38.000 0.069 0.000 1.236 79 I HN 0.197 nan 8.210 nan 0.000 0.453 80 G N 2.059 110.779 108.800 -0.133 0.000 2.651 80 G HA2 -0.199 3.766 3.960 0.008 0.000 0.315 80 G HA3 -0.199 3.766 3.960 0.008 0.000 0.315 80 G C 0.204 174.909 174.900 -0.325 0.000 1.258 80 G CA 1.588 46.415 45.100 -0.456 0.000 1.002 80 G HN 1.787 nan 8.290 nan 0.000 0.551 81 V N -2.715 117.113 119.914 -0.143 0.000 3.417 81 V HA 0.937 5.062 4.120 0.008 0.000 0.297 81 V C -0.154 175.922 176.094 -0.031 0.000 1.271 81 V CA -0.080 62.167 62.300 -0.087 0.000 1.012 81 V CB 1.552 33.336 31.823 -0.066 0.000 1.241 81 V HN 1.897 nan 8.190 nan 0.000 0.477 82 L N 0.748 121.956 121.223 -0.025 0.000 2.470 82 L HA 0.916 5.261 4.340 0.008 0.000 0.268 82 L C 0.111 176.976 176.870 -0.008 0.000 0.964 82 L CA 0.406 55.243 54.840 -0.005 0.000 0.839 82 L CB 1.255 43.332 42.059 0.031 0.000 1.276 82 L HN 1.129 nan 8.230 nan 0.000 0.403 83 G N 2.684 111.473 108.800 -0.020 0.000 2.580 83 G HA2 0.428 4.392 3.960 0.008 0.000 0.278 83 G HA3 0.428 4.392 3.960 0.008 0.000 0.278 83 G C 0.715 175.646 174.900 0.051 0.000 1.212 83 G CA -0.148 44.933 45.100 -0.032 0.000 0.939 83 G HN 0.579 nan 8.290 nan 0.000 0.513 84 V N 0.626 120.554 119.914 0.025 0.000 2.407 84 V HA 0.013 4.138 4.120 0.008 0.000 0.248 84 V C 1.915 178.136 176.094 0.211 0.000 1.055 84 V CA 2.218 64.586 62.300 0.113 0.000 1.049 84 V CB -0.558 31.293 31.823 0.047 0.000 0.662 84 V HN 0.841 nan 8.190 nan 0.000 0.455 85 A N 0.219 123.092 122.820 0.087 0.000 2.978 85 A HA 0.546 4.870 4.320 0.008 0.000 0.341 85 A C -1.453 176.114 177.584 -0.028 0.000 1.105 85 A CA -0.992 51.073 52.037 0.047 0.000 0.819 85 A CB 0.457 19.485 19.000 0.046 0.000 1.080 85 A HN 0.295 nan 8.150 nan 0.000 0.476 86 P HA -0.064 nan 4.420 nan 0.000 0.228 86 P C 0.887 178.138 177.300 -0.082 0.000 1.151 86 P CA 1.154 64.187 63.100 -0.111 0.000 0.770 86 P CB 0.393 31.978 31.700 -0.191 0.000 0.786 87 S N -1.034 114.623 115.700 -0.072 0.000 2.540 87 S HA 0.335 4.810 4.470 0.008 0.000 0.218 87 S C 1.055 175.648 174.600 -0.012 0.000 0.977 87 S CA -0.348 57.825 58.200 -0.044 0.000 0.918 87 S CB -0.105 63.068 63.200 -0.046 0.000 0.806 87 S HN 0.203 nan 8.310 nan 0.000 0.496 88 A N 2.018 124.838 122.820 0.001 0.000 2.483 88 A HA 0.198 4.523 4.320 0.008 0.000 0.238 88 A C 0.115 177.722 177.584 0.038 0.000 1.070 88 A CA -0.072 51.988 52.037 0.038 0.000 0.770 88 A CB 0.120 19.150 19.000 0.050 0.000 1.008 88 A HN 0.433 nan 8.150 nan 0.000 0.497 89 E N 0.805 121.059 120.200 0.090 0.000 2.070 89 E HA 0.246 4.601 4.350 0.008 0.000 0.282 89 E C -0.949 175.671 176.600 0.034 0.000 1.104 89 E CA -0.305 56.135 56.400 0.066 0.000 0.876 89 E CB 0.642 30.469 29.700 0.211 0.000 1.055 89 E HN 0.460 nan 8.360 nan 0.000 0.401 90 L N 4.608 125.740 121.223 -0.152 0.000 2.290 90 L HA 0.243 4.587 4.340 0.008 0.000 0.284 90 L C -1.392 175.241 176.870 -0.394 0.000 1.078 90 L CA -0.139 54.621 54.840 -0.134 0.000 0.815 90 L CB 0.087 42.087 42.059 -0.098 0.000 1.162 90 L HN 0.362 nan 8.230 nan 0.000 0.435 91 Y N 3.641 123.998 120.300 0.094 0.000 2.364 91 Y HA 0.660 5.213 4.550 0.005 0.000 0.340 91 Y C 0.304 176.224 175.900 0.033 0.000 0.975 91 Y CA -0.822 57.342 58.100 0.106 0.000 1.089 91 Y CB 1.851 40.464 38.460 0.255 0.000 1.192 91 Y HN 0.686 nan 8.280 nan 0.000 0.454 92 A N 3.422 126.276 122.820 0.057 0.000 2.279 92 A HA 0.596 4.921 4.320 0.008 0.000 0.306 92 A C -0.970 176.557 177.584 -0.095 0.000 1.300 92 A CA -0.500 51.527 52.037 -0.017 0.000 0.925 92 A CB -0.284 18.685 19.000 -0.053 0.000 1.152 92 A HN 0.536 nan 8.150 nan 0.000 0.544 93 V N 4.337 124.211 119.914 -0.067 0.000 2.275 93 V HA 0.215 4.339 4.120 0.008 0.000 0.272 93 V C 0.400 176.475 176.094 -0.031 0.000 1.028 93 V CA -0.581 61.642 62.300 -0.129 0.000 0.810 93 V CB 0.857 32.643 31.823 -0.062 0.000 1.043 93 V HN 0.871 nan 8.190 nan 0.000 0.453 94 K N 3.780 124.139 120.400 -0.068 0.000 2.310 94 K HA 0.322 4.647 4.320 0.008 0.000 0.290 94 K C 0.632 177.265 176.600 0.054 0.000 1.077 94 K CA -0.105 56.167 56.287 -0.025 0.000 0.922 94 K CB 1.095 33.551 32.500 -0.073 0.000 1.057 94 K HN 0.619 nan 8.250 nan 0.000 0.479 95 V N 2.538 122.492 119.914 0.066 0.000 3.502 95 V HA 0.304 4.429 4.120 0.008 0.000 0.288 95 V C -0.074 176.041 176.094 0.035 0.000 1.461 95 V CA -0.324 62.030 62.300 0.089 0.000 1.029 95 V CB -0.129 31.743 31.823 0.082 0.000 0.843 95 V HN 0.477 nan 8.190 nan 0.000 0.438 96 L N 1.393 122.621 121.223 0.009 0.000 2.362 96 L HA 0.899 5.243 4.340 0.008 0.000 0.271 96 L C 0.724 177.581 176.870 -0.021 0.000 1.002 96 L CA -0.348 54.480 54.840 -0.019 0.000 0.818 96 L CB 1.672 43.707 42.059 -0.040 0.000 1.298 96 L HN 0.204 nan 8.230 nan 0.000 0.420 97 G N 0.267 109.051 108.800 -0.027 0.000 2.557 97 G HA2 0.430 4.395 3.960 0.008 0.000 0.292 97 G HA3 0.430 4.395 3.960 0.008 0.000 0.292 97 G C 0.927 175.809 174.900 -0.030 0.000 1.237 97 G CA 0.132 45.215 45.100 -0.028 0.000 0.978 97 G HN 0.807 nan 8.290 nan 0.000 0.498 98 A N -0.221 122.582 122.820 -0.028 0.000 1.986 98 A HA -0.125 4.199 4.320 0.008 0.000 0.220 98 A C 2.594 180.165 177.584 -0.022 0.000 1.171 98 A CA 2.846 54.868 52.037 -0.026 0.000 0.640 98 A CB -0.811 18.174 19.000 -0.026 0.000 0.811 98 A HN 1.353 nan 8.150 nan 0.000 0.451 99 S N -1.969 113.716 115.700 -0.024 0.000 2.555 99 S HA 0.306 4.780 4.470 0.008 0.000 0.230 99 S C 1.533 176.114 174.600 -0.033 0.000 0.978 99 S CA 1.232 59.417 58.200 -0.024 0.000 0.934 99 S CB -0.413 62.773 63.200 -0.024 0.000 0.766 99 S HN 2.009 nan 8.310 nan 0.000 0.533 100 G N 0.629 109.404 108.800 -0.042 0.000 2.194 100 G HA2 -0.252 3.713 3.960 0.008 0.000 0.236 100 G HA3 -0.252 3.713 3.960 0.008 0.000 0.236 100 G C 0.203 175.058 174.900 -0.076 0.000 0.987 100 G CA 0.211 45.271 45.100 -0.067 0.000 0.635 100 G HN 1.338 nan 8.290 nan 0.000 0.520 101 S N -0.649 115.014 115.700 -0.061 0.000 2.747 101 S HA 0.977 5.452 4.470 0.008 0.000 0.300 101 S C 0.249 174.810 174.600 -0.064 0.000 1.121 101 S CA 0.237 58.395 58.200 -0.071 0.000 0.995 101 S CB 2.684 65.843 63.200 -0.069 0.000 1.113 101 S HN 2.036 nan 8.310 nan 0.000 0.547 102 G N 0.049 108.799 108.800 -0.083 0.000 2.451 102 G HA2 0.501 4.466 3.960 0.008 0.000 0.292 102 G HA3 0.501 4.466 3.960 0.008 0.000 0.292 102 G C -0.847 173.980 174.900 -0.123 0.000 1.427 102 G CA -0.341 44.716 45.100 -0.071 0.000 0.792 102 G HN 1.246 nan 8.290 nan 0.000 0.498 103 S N -0.924 114.719 115.700 -0.095 0.000 2.632 103 S HA 0.395 4.869 4.470 0.008 0.000 0.267 103 S C 0.801 175.332 174.600 -0.116 0.000 1.276 103 S CA -0.459 57.664 58.200 -0.129 0.000 0.998 103 S CB 1.066 64.245 63.200 -0.036 0.000 0.953 103 S HN 0.537 nan 8.310 nan 0.000 0.547 104 Y N 0.509 120.816 120.300 0.012 0.000 2.352 104 Y HA -0.102 4.452 4.550 0.007 0.000 0.292 104 Y C 3.094 178.993 175.900 -0.001 0.000 1.136 104 Y CA 1.295 59.403 58.100 0.013 0.000 1.227 104 Y CB -0.327 38.141 38.460 0.014 0.000 0.991 104 Y HN 0.779 nan 8.280 nan 0.000 0.545 105 S N -0.715 115.067 115.700 0.137 0.000 2.356 105 S HA -0.204 4.270 4.470 0.008 0.000 0.223 105 S C 2.311 176.925 174.600 0.023 0.000 1.032 105 S CA 1.739 59.981 58.200 0.070 0.000 1.005 105 S CB -0.454 62.780 63.200 0.057 0.000 0.867 105 S HN 0.401 nan 8.310 nan 0.000 0.449 106 S N 1.107 116.823 115.700 0.027 0.000 2.368 106 S HA 0.028 4.502 4.470 0.008 0.000 0.225 106 S C 1.740 176.326 174.600 -0.024 0.000 1.030 106 S CA 1.423 59.641 58.200 0.030 0.000 0.999 106 S CB -0.435 62.805 63.200 0.067 0.000 0.844 106 S HN 0.534 nan 8.310 nan 0.000 0.459 107 I N 1.667 122.244 120.570 0.011 0.000 2.226 107 I HA -0.208 3.967 4.170 0.008 0.000 0.245 107 I C 2.609 178.717 176.117 -0.015 0.000 1.100 107 I CA 1.107 62.421 61.300 0.023 0.000 1.374 107 I CB -0.429 37.621 38.000 0.084 0.000 1.057 107 I HN 0.249 nan 8.210 nan 0.000 0.413 108 A N 0.215 123.028 122.820 -0.012 0.000 1.902 108 A HA -0.231 4.093 4.320 0.008 0.000 0.217 108 A C 2.295 179.793 177.584 -0.143 0.000 1.181 108 A CA 1.419 53.432 52.037 -0.040 0.000 0.623 108 A CB -0.580 18.413 19.000 -0.011 0.000 0.818 108 A HN 0.461 nan 8.150 nan 0.000 0.443 109 Q N -0.758 118.882 119.800 -0.267 0.000 2.096 109 Q HA -0.150 4.194 4.340 0.008 0.000 0.204 109 Q C 2.193 177.667 176.000 -0.877 0.000 0.982 109 Q CA 1.367 56.818 55.803 -0.587 0.000 0.850 109 Q CB -0.467 27.781 28.738 -0.816 0.000 0.901 109 Q HN 0.688 nan 8.270 nan 0.000 0.422 110 G N 0.984 109.376 108.800 -0.680 0.000 2.408 110 G HA2 -0.191 3.774 3.960 0.008 0.000 0.217 110 G HA3 -0.191 3.774 3.960 0.008 0.000 0.217 110 G C 1.450 176.358 174.900 0.014 0.000 1.150 110 G CA 0.350 45.288 45.100 -0.271 0.000 0.776 110 G HN 0.158 nan 8.290 nan 0.000 0.542 111 L N -0.004 121.208 121.223 -0.018 0.000 2.093 111 L HA -0.010 4.334 4.340 0.008 0.000 0.208 111 L C 2.878 179.770 176.870 0.036 0.000 1.085 111 L CA 1.057 55.923 54.840 0.044 0.000 0.755 111 L CB -0.300 41.775 42.059 0.027 0.000 0.904 111 L HN 0.274 nan 8.230 nan 0.000 0.435 112 E N -0.914 119.275 120.200 -0.018 0.000 2.051 112 E HA -0.288 4.066 4.350 0.008 0.000 0.192 112 E C 1.845 178.459 176.600 0.022 0.000 0.991 112 E CA 1.640 58.029 56.400 -0.020 0.000 0.799 112 E CB -0.264 29.404 29.700 -0.052 0.000 0.748 112 E HN 0.475 nan 8.360 nan 0.000 0.449 113 W N 1.524 122.761 121.300 -0.104 0.000 2.318 113 W HA -0.295 4.367 4.660 0.005 0.000 0.313 113 W C 2.438 178.949 176.519 -0.012 0.000 1.221 113 W CA 2.396 59.745 57.345 0.007 0.000 1.266 113 W CB -0.321 29.229 29.460 0.150 0.000 1.150 113 W HN 0.060 nan 8.180 nan 0.000 0.496 114 A N 0.469 123.447 122.820 0.262 0.000 1.883 114 A HA -0.112 4.213 4.320 0.008 0.000 0.217 114 A C 2.203 179.686 177.584 -0.168 0.000 1.186 114 A CA 2.184 54.260 52.037 0.065 0.000 0.624 114 A CB -1.737 17.378 19.000 0.192 0.000 0.822 114 A HN 0.454 nan 8.150 nan 0.000 0.444 115 G N -0.449 108.289 108.800 -0.104 0.000 2.422 115 G HA2 -0.200 3.765 3.960 0.008 0.000 0.218 115 G HA3 -0.200 3.765 3.960 0.008 0.000 0.218 115 G C 1.271 176.056 174.900 -0.193 0.000 1.140 115 G CA 0.918 45.945 45.100 -0.122 0.000 0.775 115 G HN 0.539 nan 8.290 nan 0.000 0.545 116 N N 0.999 119.551 118.700 -0.246 0.000 2.457 116 N HA -0.021 4.724 4.740 0.008 0.000 0.180 116 N C 1.108 176.374 175.510 -0.407 0.000 1.050 116 N CA 0.418 53.300 53.050 -0.279 0.000 0.906 116 N CB -0.052 38.286 38.487 -0.248 0.000 0.968 116 N HN 0.294 nan 8.380 nan 0.000 0.445 117 N N 0.122 118.463 118.700 -0.598 0.000 2.275 117 N HA 0.092 4.837 4.740 0.008 0.000 0.236 117 N C 0.293 175.494 175.510 -0.515 0.000 1.154 117 N CA 0.088 52.721 53.050 -0.695 0.000 0.866 117 N CB 0.961 38.670 38.487 -1.297 0.000 1.093 117 N HN 0.117 nan 8.380 nan 0.000 0.515 118 G N 1.827 110.399 108.800 -0.379 0.000 2.305 118 G HA2 -0.270 3.695 3.960 0.008 0.000 0.287 118 G HA3 -0.270 3.695 3.960 0.008 0.000 0.287 118 G C 0.316 174.950 174.900 -0.445 0.000 1.036 118 G CA 0.124 45.022 45.100 -0.337 0.000 0.887 118 G HN 0.147 nan 8.290 nan 0.000 0.505 119 M N -0.599 118.776 119.600 -0.374 0.000 2.238 119 M HA 0.260 4.744 4.480 0.008 0.000 0.347 119 M C 1.456 177.599 176.300 -0.262 0.000 1.173 119 M CA 0.287 55.418 55.300 -0.281 0.000 1.147 119 M CB 0.182 32.724 32.600 -0.097 0.000 1.547 119 M HN 0.375 nan 8.290 nan 0.000 0.455 120 H N 0.451 119.539 119.070 0.030 0.000 2.465 120 H HA 0.250 4.812 4.556 0.010 0.000 0.289 120 H C -0.077 175.292 175.328 0.067 0.000 1.022 120 H CA 0.323 56.399 56.048 0.047 0.000 1.340 120 H CB 0.540 30.335 29.762 0.055 0.000 1.437 120 H HN 0.365 nan 8.280 nan 0.000 0.539 121 V N 0.280 120.309 119.914 0.192 0.000 2.760 121 V HA 0.692 4.817 4.120 0.008 0.000 0.309 121 V C -0.800 175.379 176.094 0.142 0.000 1.077 121 V CA -1.069 61.324 62.300 0.155 0.000 0.910 121 V CB 1.953 33.868 31.823 0.154 0.000 1.008 121 V HN 0.290 nan 8.190 nan 0.000 0.424 122 A N 2.178 125.076 122.820 0.130 0.000 2.330 122 A HA 0.789 5.114 4.320 0.008 0.000 0.313 122 A C -0.309 177.349 177.584 0.124 0.000 1.124 122 A CA -0.472 51.645 52.037 0.135 0.000 0.774 122 A CB 1.686 20.763 19.000 0.128 0.000 1.198 122 A HN 0.726 nan 8.150 nan 0.000 0.465 123 S N 2.655 118.430 115.700 0.125 0.000 2.420 123 S HA 0.611 5.086 4.470 0.008 0.000 0.313 123 S C -0.573 174.097 174.600 0.118 0.000 1.079 123 S CA -0.502 57.768 58.200 0.116 0.000 1.104 123 S CB -0.383 62.882 63.200 0.107 0.000 0.969 123 S HN 0.542 nan 8.310 nan 0.000 0.471 124 L N 4.127 125.420 121.223 0.116 0.000 2.305 124 L HA 0.498 4.842 4.340 0.008 0.000 0.284 124 L C 0.879 177.818 176.870 0.115 0.000 1.013 124 L CA -0.709 54.198 54.840 0.112 0.000 0.819 124 L CB 1.628 43.753 42.059 0.109 0.000 1.227 124 L HN 0.490 nan 8.230 nan 0.000 0.417 125 S N 2.509 118.278 115.700 0.115 0.000 2.501 125 S HA 0.140 4.615 4.470 0.008 0.000 0.220 125 S C 0.612 175.244 174.600 0.053 0.000 0.997 125 S CA 0.048 58.324 58.200 0.127 0.000 0.919 125 S CB -0.212 63.080 63.200 0.154 0.000 0.778 125 S HN 0.534 nan 8.310 nan 0.000 0.523 126 L N -0.496 120.752 121.223 0.041 0.000 2.439 126 L HA 0.913 5.257 4.340 0.008 0.000 0.259 126 L C 0.297 177.201 176.870 0.057 0.000 1.129 126 L CA -0.547 54.305 54.840 0.021 0.000 0.803 126 L CB 0.368 42.438 42.059 0.018 0.000 1.161 126 L HN -0.002 nan 8.230 nan 0.000 0.462 127 G N -0.814 108.018 108.800 0.052 0.000 2.692 127 G HA2 0.581 4.546 3.960 0.008 0.000 0.291 127 G HA3 0.581 4.546 3.960 0.008 0.000 0.291 127 G C -1.829 173.132 174.900 0.102 0.000 1.423 127 G CA -0.476 44.670 45.100 0.076 0.000 0.843 127 G HN 0.738 nan 8.290 nan 0.000 0.486 128 S N -0.030 115.756 115.700 0.144 0.000 2.543 128 S HA 0.681 5.156 4.470 0.008 0.000 0.271 128 S C -2.077 172.646 174.600 0.206 0.000 1.148 128 S CA -1.038 57.275 58.200 0.189 0.000 0.914 128 S CB 2.523 65.915 63.200 0.319 0.000 1.096 128 S HN 0.342 nan 8.310 nan 0.000 0.471 129 P HA 0.086 nan 4.420 nan 0.000 0.225 129 P C 0.099 177.555 177.300 0.260 0.000 1.156 129 P CA 0.337 63.532 63.100 0.159 0.000 0.787 129 P CB 0.094 31.846 31.700 0.086 0.000 0.802 130 S N 1.613 117.430 115.700 0.195 0.000 2.525 130 S HA 0.453 4.928 4.470 0.008 0.000 0.290 130 S C -2.359 172.101 174.600 -0.234 0.000 1.152 130 S CA -1.297 56.919 58.200 0.026 0.000 1.072 130 S CB 1.077 64.302 63.200 0.041 0.000 1.027 130 S HN 0.098 nan 8.310 nan 0.000 0.500 131 P HA 0.257 nan 4.420 nan 0.000 0.274 131 P C -0.926 176.108 177.300 -0.443 0.000 1.237 131 P CA -0.465 62.050 63.100 -0.976 0.000 0.793 131 P CB 0.859 31.941 31.700 -1.031 0.000 0.977 132 S N -0.070 115.421 115.700 -0.347 0.000 2.736 132 S HA 0.514 4.988 4.470 0.008 0.000 0.285 132 S C 0.910 175.351 174.600 -0.265 0.000 1.163 132 S CA -0.251 57.660 58.200 -0.481 0.000 1.025 132 S CB 0.687 63.220 63.200 -1.112 0.000 1.030 132 S HN 0.441 nan 8.310 nan 0.000 0.486 133 A N 4.063 126.751 122.820 -0.220 0.000 1.933 133 A HA 0.025 4.350 4.320 0.008 0.000 0.218 133 A C 2.045 179.528 177.584 -0.168 0.000 1.175 133 A CA 2.304 54.234 52.037 -0.177 0.000 0.628 133 A CB -1.328 17.595 19.000 -0.129 0.000 0.814 133 A HN 0.796 nan 8.150 nan 0.000 0.444 134 T N 0.145 114.606 114.554 -0.155 0.000 2.708 134 T HA -0.156 4.199 4.350 0.008 0.000 0.266 134 T C 1.852 176.502 174.700 -0.083 0.000 1.037 134 T CA 1.630 63.674 62.100 -0.093 0.000 1.146 134 T CB -0.394 68.451 68.868 -0.039 0.000 0.865 134 T HN 0.354 nan 8.240 nan 0.000 0.435 135 L N 1.482 122.643 121.223 -0.104 0.000 2.017 135 L HA -0.037 4.308 4.340 0.008 0.000 0.208 135 L C 2.413 179.241 176.870 -0.071 0.000 1.073 135 L CA 2.006 56.838 54.840 -0.014 0.000 0.745 135 L CB -0.832 41.236 42.059 0.015 0.000 0.894 135 L HN 0.303 nan 8.230 nan 0.000 0.432 136 E N -0.952 119.106 120.200 -0.237 0.000 2.085 136 E HA -0.334 4.020 4.350 0.008 0.000 0.194 136 E C 2.191 178.600 176.600 -0.319 0.000 0.994 136 E CA 1.632 57.687 56.400 -0.574 0.000 0.801 136 E CB -0.233 28.914 29.700 -0.921 0.000 0.743 136 E HN 0.742 nan 8.360 nan 0.000 0.453 137 Q N -0.103 119.572 119.800 -0.209 0.000 2.124 137 Q HA -0.181 4.163 4.340 0.008 0.000 0.202 137 Q C 2.014 177.959 176.000 -0.091 0.000 0.977 137 Q CA 1.506 57.229 55.803 -0.134 0.000 0.850 137 Q CB -0.168 28.508 28.738 -0.104 0.000 0.901 137 Q HN 0.333 nan 8.270 nan 0.000 0.429 138 A N -0.050 122.727 122.820 -0.071 0.000 1.898 138 A HA -0.103 4.221 4.320 0.008 0.000 0.216 138 A C 2.209 179.779 177.584 -0.023 0.000 1.181 138 A CA 1.341 53.355 52.037 -0.038 0.000 0.620 138 A CB -0.677 18.311 19.000 -0.020 0.000 0.819 138 A HN 0.298 nan 8.150 nan 0.000 0.442 139 V N 0.874 120.773 119.914 -0.026 0.000 2.287 139 V HA -0.336 3.789 4.120 0.008 0.000 0.248 139 V C 2.190 178.277 176.094 -0.012 0.000 1.053 139 V CA 2.425 64.727 62.300 0.004 0.000 1.027 139 V CB -1.122 30.720 31.823 0.032 0.000 0.646 139 V HN 0.661 nan 8.190 nan 0.000 0.447 140 N N -0.496 118.171 118.700 -0.055 0.000 2.188 140 N HA -0.162 4.582 4.740 0.008 0.000 0.184 140 N C 2.049 177.540 175.510 -0.031 0.000 1.018 140 N CA 1.246 54.268 53.050 -0.046 0.000 0.858 140 N CB -0.149 38.291 38.487 -0.078 0.000 0.989 140 N HN 0.389 nan 8.380 nan 0.000 0.426 141 S N 0.628 116.305 115.700 -0.037 0.000 2.368 141 S HA -0.042 4.433 4.470 0.008 0.000 0.224 141 S C 2.031 176.618 174.600 -0.022 0.000 1.029 141 S CA 1.107 59.288 58.200 -0.031 0.000 0.988 141 S CB -0.210 62.968 63.200 -0.036 0.000 0.838 141 S HN 0.388 nan 8.310 nan 0.000 0.462 142 A N 0.484 123.297 122.820 -0.012 0.000 1.933 142 A HA -0.055 4.269 4.320 0.008 0.000 0.218 142 A C 2.329 179.916 177.584 0.004 0.000 1.175 142 A CA 2.212 54.248 52.037 -0.002 0.000 0.628 142 A CB -1.471 17.540 19.000 0.018 0.000 0.814 142 A HN 0.588 nan 8.150 nan 0.000 0.444 143 T N 0.481 115.041 114.554 0.010 0.000 2.788 143 T HA -0.129 4.226 4.350 0.008 0.000 0.268 143 T C 2.199 176.905 174.700 0.010 0.000 1.044 143 T CA 1.882 63.994 62.100 0.019 0.000 1.139 143 T CB -0.369 68.512 68.868 0.023 0.000 0.867 143 T HN 0.781 nan 8.240 nan 0.000 0.454 144 S N 1.125 116.823 115.700 -0.002 0.000 2.522 144 S HA 0.063 4.537 4.470 0.008 0.000 0.227 144 S C 1.635 176.230 174.600 -0.009 0.000 0.986 144 S CA 0.135 58.331 58.200 -0.006 0.000 0.929 144 S CB -0.254 62.939 63.200 -0.012 0.000 0.769 144 S HN 0.415 nan 8.310 nan 0.000 0.529 145 R N 0.558 121.050 120.500 -0.014 0.000 2.388 145 R HA 0.314 4.659 4.340 0.008 0.000 0.247 145 R C 1.349 177.639 176.300 -0.017 0.000 0.931 145 R CA 0.377 56.462 56.100 -0.026 0.000 1.082 145 R CB -0.005 30.267 30.300 -0.046 0.000 1.135 145 R HN 0.565 nan 8.270 nan 0.000 0.525 146 G N 0.537 109.341 108.800 0.007 0.000 2.175 146 G HA2 -0.250 3.715 3.960 0.008 0.000 0.244 146 G HA3 -0.250 3.715 3.960 0.008 0.000 0.244 146 G C 0.199 175.129 174.900 0.050 0.000 0.982 146 G CA -0.101 45.019 45.100 0.033 0.000 0.641 146 G HN 0.137 nan 8.290 nan 0.000 0.527 147 V N 1.616 121.549 119.914 0.032 0.000 2.530 147 V HA 0.543 4.668 4.120 0.008 0.000 0.282 147 V C 0.765 176.904 176.094 0.075 0.000 1.048 147 V CA -0.442 61.889 62.300 0.051 0.000 0.997 147 V CB 1.592 33.435 31.823 0.034 0.000 0.987 147 V HN 0.477 nan 8.190 nan 0.000 0.477 148 L N 7.296 128.578 121.223 0.100 0.000 2.283 148 L HA 0.415 4.760 4.340 0.008 0.000 0.287 148 L C -0.157 176.772 176.870 0.099 0.000 1.073 148 L CA 0.451 55.352 54.840 0.101 0.000 0.822 148 L CB 0.957 43.086 42.059 0.116 0.000 1.186 148 L HN 0.435 nan 8.230 nan 0.000 0.436 149 V N 6.438 126.407 119.914 0.092 0.000 2.383 149 V HA 0.401 4.526 4.120 0.008 0.000 0.275 149 V C -0.051 176.103 176.094 0.100 0.000 1.036 149 V CA -0.549 61.810 62.300 0.098 0.000 0.889 149 V CB 1.450 33.330 31.823 0.095 0.000 0.985 149 V HN 0.538 nan 8.190 nan 0.000 0.459 150 V N 4.463 124.439 119.914 0.104 0.000 2.417 150 V HA 0.891 5.016 4.120 0.008 0.000 0.291 150 V C 0.251 176.406 176.094 0.103 0.000 1.024 150 V CA -0.330 62.030 62.300 0.101 0.000 0.861 150 V CB 1.428 33.313 31.823 0.103 0.000 0.985 150 V HN 1.008 nan 8.190 nan 0.000 0.436 151 A N 3.579 126.457 122.820 0.096 0.000 2.498 151 A HA 0.955 5.280 4.320 0.008 0.000 0.298 151 A C -0.155 177.481 177.584 0.086 0.000 1.075 151 A CA -0.373 51.720 52.037 0.094 0.000 0.714 151 A CB 1.661 20.716 19.000 0.092 0.000 1.299 151 A HN 1.349 nan 8.150 nan 0.000 0.407 152 A N 0.613 123.488 122.820 0.093 0.000 2.425 152 A HA 0.494 4.819 4.320 0.008 0.000 0.249 152 A C 1.416 179.039 177.584 0.065 0.000 1.084 152 A CA 0.365 52.460 52.037 0.097 0.000 0.781 152 A CB -0.015 19.056 19.000 0.117 0.000 1.019 152 A HN 2.020 nan 8.150 nan 0.000 0.490 153 S N 1.987 117.727 115.700 0.066 0.000 2.428 153 S HA 0.380 4.855 4.470 0.008 0.000 0.230 153 S C 1.040 175.658 174.600 0.030 0.000 1.014 153 S CA 0.826 59.042 58.200 0.027 0.000 0.957 153 S CB -0.742 62.478 63.200 0.033 0.000 0.784 153 S HN 2.693 nan 8.310 nan 0.000 0.499 154 G N 0.667 109.513 108.800 0.078 0.000 2.515 154 G HA2 -0.033 3.932 3.960 0.008 0.000 0.686 154 G HA3 -0.033 3.932 3.960 0.008 0.000 0.686 154 G C -0.732 174.257 174.900 0.147 0.000 1.274 154 G CA -0.390 44.758 45.100 0.079 0.000 0.874 154 G HN 0.198 nan 8.290 nan 0.000 0.631 155 N N 0.132 118.917 118.700 0.140 0.000 2.328 155 N HA 0.164 4.909 4.740 0.008 0.000 0.247 155 N C 1.887 177.504 175.510 0.179 0.000 1.165 155 N CA 0.602 53.788 53.050 0.227 0.000 0.873 155 N CB 1.081 39.605 38.487 0.063 0.000 1.125 155 N HN 0.833 nan 8.380 nan 0.000 0.513 156 S N -0.542 115.228 115.700 0.117 0.000 2.489 156 S HA 0.095 4.569 4.470 0.008 0.000 0.228 156 S C 1.590 176.250 174.600 0.099 0.000 0.995 156 S CA 0.888 59.138 58.200 0.084 0.000 0.934 156 S CB -0.057 63.166 63.200 0.038 0.000 0.771 156 S HN 0.370 nan 8.310 nan 0.000 0.522 157 G N 0.802 109.678 108.800 0.126 0.000 2.179 157 G HA2 -0.143 3.821 3.960 0.008 0.000 0.260 157 G HA3 -0.143 3.821 3.960 0.008 0.000 0.260 157 G C 0.299 175.254 174.900 0.090 0.000 0.977 157 G CA 0.139 45.319 45.100 0.132 0.000 0.641 157 G HN 1.322 nan 8.290 nan 0.000 0.533 158 A N 0.111 122.925 122.820 -0.011 0.000 2.386 158 A HA 0.650 4.974 4.320 0.008 0.000 0.248 158 A C 1.534 178.833 177.584 -0.475 0.000 1.082 158 A CA 0.993 52.946 52.037 -0.140 0.000 0.789 158 A CB 0.569 19.498 19.000 -0.118 0.000 1.025 158 A HN 1.593 nan 8.150 nan 0.000 0.490 159 G N 0.265 108.675 108.800 -0.650 0.000 3.332 159 G HA2 0.385 4.349 3.960 0.008 0.000 0.242 159 G HA3 0.385 4.349 3.960 0.008 0.000 0.242 159 G C 0.484 175.002 174.900 -0.636 0.000 1.276 159 G CA 0.769 45.161 45.100 -1.180 0.000 0.988 159 G HN 1.322 nan 8.290 nan 0.000 0.517 166 S N 1.580 117.137 115.700 -0.238 0.000 2.608 166 S HA 0.504 4.978 4.470 0.008 0.000 0.261 166 S C -0.911 173.434 174.600 -0.424 0.000 1.314 166 S CA -0.131 57.927 58.200 -0.237 0.000 0.992 166 S CB 0.343 63.507 63.200 -0.059 0.000 0.935 166 S HN 0.437 nan 8.310 nan 0.000 0.564 167 Y N 1.764 121.996 120.300 -0.114 0.000 2.334 167 Y HA 0.313 4.867 4.550 0.007 0.000 0.328 167 Y C -1.261 174.626 175.900 -0.022 0.000 1.130 167 Y CA -1.965 56.013 58.100 -0.204 0.000 1.163 167 Y CB 0.826 39.133 38.460 -0.256 0.000 1.207 167 Y HN 0.475 nan 8.280 nan 0.000 0.471 168 P HA 0.022 nan 4.420 nan 0.000 0.249 168 P C 0.746 178.062 177.300 0.026 0.000 1.229 168 P CA 0.775 63.976 63.100 0.169 0.000 0.788 168 P CB 0.205 32.114 31.700 0.349 0.000 1.072 169 A N 1.230 124.023 122.820 -0.046 0.000 1.978 169 A HA -0.213 4.112 4.320 0.008 0.000 0.220 169 A C 2.437 179.939 177.584 -0.137 0.000 1.170 169 A CA 1.689 53.695 52.037 -0.052 0.000 0.636 169 A CB -1.081 17.890 19.000 -0.049 0.000 0.810 169 A HN 0.059 nan 8.150 nan 0.000 0.448 170 R N -0.993 119.284 120.500 -0.373 0.000 2.152 170 R HA -0.078 4.266 4.340 0.008 0.000 0.232 170 R C -0.277 175.896 176.300 -0.211 0.000 1.117 170 R CA 0.480 56.311 56.100 -0.448 0.000 0.981 170 R CB -0.873 28.832 30.300 -0.990 0.000 0.870 170 R HN 0.465 nan 8.270 nan 0.000 0.451 171 Y N -0.099 120.222 120.300 0.036 0.000 2.597 171 Y HA 0.063 4.618 4.550 0.008 0.000 0.336 171 Y C 1.624 177.548 175.900 0.042 0.000 1.216 171 Y CA -0.171 57.977 58.100 0.079 0.000 1.463 171 Y CB 0.190 38.710 38.460 0.100 0.000 1.303 171 Y HN 0.117 nan 8.280 nan 0.000 0.576 172 A N 2.814 125.770 122.820 0.226 0.000 1.978 172 A HA -0.261 4.064 4.320 0.008 0.000 0.220 172 A C 1.774 179.421 177.584 0.104 0.000 1.170 172 A CA 2.099 54.210 52.037 0.123 0.000 0.636 172 A CB -0.689 18.367 19.000 0.093 0.000 0.810 172 A HN 0.954 nan 8.150 nan 0.000 0.448 173 N N -0.755 118.015 118.700 0.118 0.000 2.467 173 N HA 0.276 5.021 4.740 0.008 0.000 0.184 173 N C 0.290 175.860 175.510 0.099 0.000 1.106 173 N CA 0.134 53.235 53.050 0.085 0.000 0.892 173 N CB 0.045 38.565 38.487 0.055 0.000 0.969 173 N HN 0.482 nan 8.380 nan 0.000 0.454 174 A N 0.803 123.701 122.820 0.130 0.000 2.301 174 A HA 0.389 4.714 4.320 0.008 0.000 0.312 174 A C -0.261 177.376 177.584 0.088 0.000 1.182 174 A CA -0.440 51.667 52.037 0.118 0.000 0.826 174 A CB 0.555 19.647 19.000 0.153 0.000 1.134 174 A HN 0.183 nan 8.150 nan 0.000 0.501 175 M N 3.473 123.122 119.600 0.082 0.000 2.108 175 M HA 0.477 4.962 4.480 0.008 0.000 0.347 175 M C 0.117 176.457 176.300 0.067 0.000 1.326 175 M CA -0.162 55.181 55.300 0.072 0.000 1.126 175 M CB 0.247 32.894 32.600 0.079 0.000 1.606 175 M HN 0.762 nan 8.290 nan 0.000 0.462 176 A N 5.585 128.435 122.820 0.050 0.000 2.320 176 A HA 0.609 4.934 4.320 0.008 0.000 0.287 176 A C -0.781 176.835 177.584 0.054 0.000 1.181 176 A CA -0.584 51.477 52.037 0.039 0.000 0.831 176 A CB 0.444 19.446 19.000 0.004 0.000 1.102 176 A HN 0.671 nan 8.150 nan 0.000 0.513 177 V N 2.791 122.746 119.914 0.067 0.000 2.448 177 V HA 0.683 4.807 4.120 0.008 0.000 0.295 177 V C 0.875 177.023 176.094 0.091 0.000 1.025 177 V CA -0.075 62.274 62.300 0.082 0.000 0.859 177 V CB 1.448 33.329 31.823 0.097 0.000 0.988 177 V HN 1.122 nan 8.190 nan 0.000 0.431 178 G N 2.505 111.358 108.800 0.090 0.000 2.552 178 G HA2 0.793 4.758 3.960 0.008 0.000 0.318 178 G HA3 0.793 4.758 3.960 0.008 0.000 0.318 178 G C -0.718 174.242 174.900 0.100 0.000 1.240 178 G CA -0.337 44.819 45.100 0.093 0.000 1.002 178 G HN 1.101 nan 8.290 nan 0.000 0.493 179 A N -0.219 122.650 122.820 0.081 0.000 2.365 179 A HA 0.844 5.169 4.320 0.008 0.000 0.318 179 A C 0.248 177.846 177.584 0.023 0.000 1.091 179 A CA -0.231 51.853 52.037 0.079 0.000 0.763 179 A CB 1.389 20.488 19.000 0.163 0.000 1.248 179 A HN 1.317 nan 8.150 nan 0.000 0.442 180 T N -0.710 113.890 114.554 0.077 0.000 2.950 180 T HA 0.686 5.041 4.350 0.008 0.000 0.288 180 T C -0.353 174.458 174.700 0.184 0.000 1.035 180 T CA -0.432 61.733 62.100 0.108 0.000 1.028 180 T CB 1.432 70.369 68.868 0.115 0.000 1.109 180 T HN 0.732 nan 8.240 nan 0.000 0.514 181 D N 0.384 120.870 120.400 0.143 0.000 2.549 181 D HA 0.239 4.884 4.640 0.008 0.000 0.270 181 D C 0.868 177.185 176.300 0.027 0.000 1.181 181 D CA -0.756 53.316 54.000 0.119 0.000 1.070 181 D CB 0.437 41.245 40.800 0.013 0.000 1.154 181 D HN 0.449 nan 8.370 nan 0.000 0.602 182 Q N -0.889 118.696 119.800 -0.358 0.000 2.436 182 Q HA 0.109 4.453 4.340 0.008 0.000 0.209 182 Q C 0.673 176.525 176.000 -0.247 0.000 0.965 182 Q CA 0.717 56.140 55.803 -0.633 0.000 0.910 182 Q CB -0.214 27.993 28.738 -0.885 0.000 0.980 182 Q HN 0.354 nan 8.270 nan 0.000 0.491 183 N N 0.507 119.120 118.700 -0.144 0.000 2.336 183 N HA 0.009 4.754 4.740 0.008 0.000 0.189 183 N C -0.406 175.070 175.510 -0.056 0.000 1.113 183 N CA 0.161 53.158 53.050 -0.088 0.000 0.858 183 N CB 0.382 38.825 38.487 -0.074 0.000 0.970 183 N HN 0.135 nan 8.380 nan 0.000 0.471 184 N N 0.776 119.459 118.700 -0.028 0.000 2.776 184 N HA -0.150 4.595 4.740 0.008 0.000 0.249 184 N C -1.048 174.422 175.510 -0.066 0.000 1.111 184 N CA 0.557 53.581 53.050 -0.043 0.000 0.711 184 N CB -1.543 36.895 38.487 -0.082 0.000 1.065 184 N HN 0.339 nan 8.380 nan 0.000 0.556 185 N N 0.458 119.165 118.700 0.011 0.000 2.459 185 N HA 0.253 4.997 4.740 0.008 0.000 0.288 185 N C 0.365 175.975 175.510 0.165 0.000 1.186 185 N CA -0.551 52.557 53.050 0.097 0.000 0.917 185 N CB 1.333 39.846 38.487 0.043 0.000 1.219 185 N HN 0.187 nan 8.380 nan 0.000 0.525 186 R N 0.668 121.302 120.500 0.223 0.000 2.442 186 R HA 0.314 4.659 4.340 0.008 0.000 0.291 186 R C -0.194 176.032 176.300 -0.124 0.000 1.069 186 R CA -0.392 55.727 56.100 0.031 0.000 1.022 186 R CB 0.232 30.377 30.300 -0.259 0.000 0.976 186 R HN 0.622 nan 8.270 nan 0.000 0.443 187 A N 3.171 125.848 122.820 -0.238 0.000 2.498 187 A HA 0.050 4.375 4.320 0.008 0.000 0.239 187 A C 1.420 178.697 177.584 -0.512 0.000 1.068 187 A CA 0.350 52.113 52.037 -0.457 0.000 0.766 187 A CB 0.421 18.914 19.000 -0.845 0.000 1.003 187 A HN 1.051 nan 8.150 nan 0.000 0.497 188 S N 1.630 117.135 115.700 -0.325 0.000 2.387 188 S HA -0.252 4.223 4.470 0.008 0.000 0.230 188 S C 1.288 175.836 174.600 -0.086 0.000 1.035 188 S CA 2.013 60.126 58.200 -0.144 0.000 1.014 188 S CB -0.860 62.335 63.200 -0.009 0.000 0.836 188 S HN 1.220 nan 8.310 nan 0.000 0.466 189 F N 1.765 121.749 119.950 0.057 0.000 2.780 189 F HA 0.483 5.015 4.527 0.008 0.000 0.299 189 F C 0.988 176.831 175.800 0.072 0.000 1.146 189 F CA -0.445 57.590 58.000 0.059 0.000 1.428 189 F CB -0.983 38.049 39.000 0.053 0.000 1.115 189 F HN 0.133 nan 8.300 nan 0.000 0.583 190 S N 1.705 117.292 115.700 -0.189 0.000 2.465 190 S HA 0.108 4.583 4.470 0.008 0.000 0.280 190 S C 0.132 174.806 174.600 0.122 0.000 1.232 190 S CA -0.480 57.718 58.200 -0.003 0.000 1.066 190 S CB 0.033 63.133 63.200 -0.167 0.000 0.929 190 S HN 0.471 nan 8.310 nan 0.000 0.494 191 Q N 2.884 122.759 119.800 0.125 0.000 2.392 191 Q HA 0.344 4.689 4.340 0.008 0.000 0.262 191 Q C -0.493 175.562 176.000 0.091 0.000 1.003 191 Q CA 0.163 55.999 55.803 0.054 0.000 0.888 191 Q CB 0.594 29.321 28.738 -0.018 0.000 1.260 191 Q HN 0.823 nan 8.270 nan 0.000 0.435 192 Y N -1.499 118.755 120.300 -0.077 0.000 2.889 192 Y HA 0.832 5.387 4.550 0.008 0.000 0.317 192 Y C 0.221 176.071 175.900 -0.084 0.000 1.414 192 Y CA -0.455 57.587 58.100 -0.097 0.000 1.091 192 Y CB 0.684 39.052 38.460 -0.153 0.000 1.358 192 Y HN 0.791 nan 8.280 nan 0.000 0.487 193 G N 0.073 108.897 108.800 0.041 0.000 2.384 193 G HA2 0.370 4.335 3.960 0.008 0.000 0.204 193 G HA3 0.370 4.335 3.960 0.008 0.000 0.204 193 G C -0.799 174.082 174.900 -0.032 0.000 1.237 193 G CA -0.359 44.712 45.100 -0.048 0.000 1.060 193 G HN 1.593 nan 8.290 nan 0.000 0.514 194 A N -0.213 122.572 122.820 -0.057 0.000 2.546 194 A HA 0.610 4.935 4.320 0.008 0.000 0.243 194 A C 1.989 179.538 177.584 -0.058 0.000 1.063 194 A CA 2.525 54.536 52.037 -0.043 0.000 0.757 194 A CB -0.354 18.620 19.000 -0.044 0.000 0.991 194 A HN 2.938 nan 8.150 nan 0.000 0.503 195 G N 0.902 109.684 108.800 -0.031 0.000 2.234 195 G HA2 -0.147 3.818 3.960 0.008 0.000 0.235 195 G HA3 -0.147 3.818 3.960 0.008 0.000 0.235 195 G C 0.213 175.101 174.900 -0.020 0.000 0.997 195 G CA 0.198 45.277 45.100 -0.035 0.000 0.623 195 G HN 1.569 nan 8.290 nan 0.000 0.514 196 L N 2.050 123.267 121.223 -0.011 0.000 2.462 196 L HA 0.459 4.804 4.340 0.008 0.000 0.272 196 L C 0.916 177.805 176.870 0.032 0.000 1.166 196 L CA 0.862 55.711 54.840 0.014 0.000 0.880 196 L CB 0.590 42.668 42.059 0.031 0.000 1.142 196 L HN 0.207 nan 8.230 nan 0.000 0.473 197 D N 4.742 125.167 120.400 0.041 0.000 2.394 197 D HA 0.238 4.883 4.640 0.008 0.000 0.226 197 D C 0.223 176.556 176.300 0.056 0.000 0.990 197 D CA 0.761 54.789 54.000 0.046 0.000 0.902 197 D CB 1.024 41.853 40.800 0.048 0.000 1.038 197 D HN 0.470 nan 8.370 nan 0.000 0.499 198 I N 0.037 120.646 120.570 0.065 0.000 3.099 198 I HA 0.149 4.323 4.170 0.008 0.000 0.308 198 I C -1.847 174.320 176.117 0.083 0.000 1.405 198 I CA -0.871 60.471 61.300 0.070 0.000 0.953 198 I CB 2.329 40.364 38.000 0.058 0.000 1.324 198 I HN -0.220 nan 8.210 nan 0.000 0.495 199 V N 1.515 121.480 119.914 0.084 0.000 3.102 199 V HA 1.087 5.212 4.120 0.008 0.000 0.312 199 V C -0.805 175.312 176.094 0.038 0.000 1.135 199 V CA -0.098 62.254 62.300 0.087 0.000 1.022 199 V CB 1.427 33.342 31.823 0.154 0.000 1.056 199 V HN 1.161 nan 8.190 nan 0.000 0.436 200 A N 1.790 124.617 122.820 0.012 0.000 2.599 200 A HA 0.953 5.277 4.320 0.008 0.000 0.290 200 A C -3.305 174.186 177.584 -0.154 0.000 1.101 200 A CA -1.704 50.271 52.037 -0.103 0.000 0.674 200 A CB 1.392 20.332 19.000 -0.099 0.000 1.277 200 A HN 0.722 nan 8.150 nan 0.000 0.419 201 P HA 0.185 nan 4.420 nan 0.000 0.260 201 P C 0.725 177.923 177.300 -0.171 0.000 1.172 201 P CA 1.378 64.232 63.100 -0.410 0.000 0.760 201 P CB 0.535 31.576 31.700 -1.099 0.000 0.773 202 G N 1.826 110.700 108.800 0.122 0.000 4.213 202 G HA2 0.263 4.228 3.960 0.008 0.000 0.274 202 G HA3 0.263 4.228 3.960 0.008 0.000 0.274 202 G C -0.523 174.620 174.900 0.404 0.000 1.033 202 G CA 0.093 45.352 45.100 0.265 0.000 0.822 202 G HN 0.406 nan 8.290 nan 0.000 0.432 203 V N 1.313 121.505 119.914 0.464 0.000 2.555 203 V HA 0.394 4.519 4.120 0.008 0.000 0.302 203 V C -0.183 176.217 176.094 0.511 0.000 1.038 203 V CA -0.955 61.622 62.300 0.463 0.000 0.887 203 V CB 1.544 33.600 31.823 0.388 0.000 0.991 203 V HN 0.338 nan 8.190 nan 0.000 0.434 204 N N 1.941 120.846 118.700 0.342 0.000 2.714 204 N HA -0.142 4.603 4.740 0.008 0.000 0.253 204 N C -0.457 175.291 175.510 0.398 0.000 1.024 204 N CA 0.488 53.734 53.050 0.326 0.000 0.726 204 N CB -0.762 37.908 38.487 0.306 0.000 0.908 204 N HN 0.433 nan 8.380 nan 0.000 0.542 205 V N 0.811 120.898 119.914 0.289 0.000 2.385 205 V HA 0.114 4.239 4.120 0.008 0.000 0.269 205 V C 0.896 177.146 176.094 0.261 0.000 1.043 205 V CA -0.345 62.090 62.300 0.224 0.000 0.906 205 V CB 1.557 33.521 31.823 0.236 0.000 0.995 205 V HN 0.266 nan 8.190 nan 0.000 0.467 206 Q N 3.643 123.543 119.800 0.166 0.000 2.267 206 Q HA 0.560 4.904 4.340 0.008 0.000 0.255 206 Q C -0.272 175.719 176.000 -0.015 0.000 0.923 206 Q CA 0.085 55.973 55.803 0.142 0.000 0.925 206 Q CB 1.223 30.029 28.738 0.114 0.000 1.195 206 Q HN 0.813 nan 8.270 nan 0.000 0.417 207 S N 1.456 117.103 115.700 -0.088 0.000 2.752 207 S HA 0.460 4.935 4.470 0.008 0.000 0.284 207 S C -1.154 173.404 174.600 -0.069 0.000 1.189 207 S CA -0.353 57.660 58.200 -0.312 0.000 0.835 207 S CB 1.205 63.788 63.200 -1.028 0.000 1.192 207 S HN 0.774 nan 8.310 nan 0.000 0.506 208 T N 0.632 115.083 114.554 -0.172 0.000 2.932 208 T HA 0.481 4.836 4.350 0.008 0.000 0.312 208 T C -0.870 173.761 174.700 -0.114 0.000 1.071 208 T CA 0.175 62.042 62.100 -0.388 0.000 1.128 208 T CB 0.310 68.705 68.868 -0.788 0.000 0.984 208 T HN 0.523 nan 8.240 nan 0.000 0.549 209 Y N 2.176 122.334 120.300 -0.237 0.000 2.544 209 Y HA 0.478 5.034 4.550 0.009 0.000 0.342 209 Y C -2.749 173.168 175.900 0.030 0.000 1.062 209 Y CA -2.510 55.569 58.100 -0.034 0.000 1.023 209 Y CB 2.185 40.658 38.460 0.021 0.000 1.308 209 Y HN 0.529 nan 8.280 nan 0.000 0.457 210 P HA 0.256 nan 4.420 nan 0.000 0.268 210 P C 0.034 177.305 177.300 -0.048 0.000 1.208 210 P CA 1.851 64.858 63.100 -0.156 0.000 0.777 210 P CB 0.606 32.157 31.700 -0.248 0.000 0.875 211 G N 0.729 109.498 108.800 -0.051 0.000 2.130 211 G HA2 -0.234 3.731 3.960 0.008 0.000 0.216 211 G HA3 -0.234 3.731 3.960 0.008 0.000 0.216 211 G C 0.310 175.154 174.900 -0.093 0.000 0.999 211 G CA 0.073 45.148 45.100 -0.043 0.000 0.686 211 G HN 0.557 nan 8.290 nan 0.000 0.515 212 S N -1.526 114.052 115.700 -0.204 0.000 3.614 212 S HA -0.173 4.302 4.470 0.008 0.000 0.360 212 S C 0.603 175.006 174.600 -0.329 0.000 1.023 212 S CA 2.257 60.172 58.200 -0.476 0.000 1.114 212 S CB -1.580 61.406 63.200 -0.358 0.000 0.907 212 S HN 1.895 nan 8.310 nan 0.000 0.470 213 T N -1.044 113.394 114.554 -0.193 0.000 2.645 213 T HA 0.782 5.136 4.350 0.008 0.000 0.273 213 T C -1.762 172.645 174.700 -0.490 0.000 0.960 213 T CA -0.518 61.459 62.100 -0.205 0.000 1.051 213 T CB 0.930 69.826 68.868 0.046 0.000 1.366 213 T HN 0.183 nan 8.240 nan 0.000 0.536 214 Y N -0.360 120.060 120.300 0.200 0.000 2.492 214 Y HA 0.754 5.309 4.550 0.008 0.000 0.346 214 Y C 0.043 175.977 175.900 0.057 0.000 0.997 214 Y CA -0.895 57.288 58.100 0.138 0.000 1.025 214 Y CB 2.286 40.798 38.460 0.085 0.000 1.263 214 Y HN 0.864 nan 8.280 nan 0.000 0.454 215 A N 0.811 123.712 122.820 0.135 0.000 2.587 215 A HA 0.839 5.164 4.320 0.008 0.000 0.293 215 A C -1.364 176.285 177.584 0.109 0.000 1.087 215 A CA -0.845 51.149 52.037 -0.071 0.000 0.692 215 A CB 1.487 20.086 19.000 -0.668 0.000 1.291 215 A HN 0.518 nan 8.150 nan 0.000 0.407 216 S N 0.571 116.283 115.700 0.020 0.000 2.449 216 S HA 0.756 5.231 4.470 0.008 0.000 0.310 216 S C -0.584 173.996 174.600 -0.034 0.000 1.096 216 S CA -0.351 57.907 58.200 0.097 0.000 1.095 216 S CB 0.502 63.762 63.200 0.099 0.000 1.007 216 S HN 0.526 nan 8.310 nan 0.000 0.474 217 L N 2.706 123.893 121.223 -0.060 0.000 2.327 217 L HA 0.641 4.985 4.340 0.008 0.000 0.258 217 L C -0.683 176.169 176.870 -0.030 0.000 1.024 217 L CA -1.108 53.626 54.840 -0.176 0.000 0.825 217 L CB 1.824 43.581 42.059 -0.504 0.000 1.386 217 L HN 0.465 nan 8.230 nan 0.000 0.417 218 N N 0.317 118.974 118.700 -0.071 0.000 2.272 218 N HA 0.821 5.565 4.740 0.008 0.000 0.305 218 N C -0.532 174.871 175.510 -0.178 0.000 1.103 218 N CA -0.330 52.701 53.050 -0.032 0.000 0.791 218 N CB 2.502 40.938 38.487 -0.084 0.000 1.356 218 N HN 0.831 nan 8.380 nan 0.000 0.486 219 G N -1.112 107.654 108.800 -0.056 0.000 2.347 219 G HA2 0.037 4.002 3.960 0.008 0.000 0.303 219 G HA3 0.037 4.002 3.960 0.008 0.000 0.303 219 G C 0.467 175.546 174.900 0.298 0.000 1.481 219 G CA -0.073 44.971 45.100 -0.094 0.000 0.914 219 G HN 0.419 nan 8.290 nan 0.000 0.638 220 T N -2.016 112.745 114.554 0.343 0.000 2.962 220 T HA -0.004 4.351 4.350 0.008 0.000 0.270 220 T C 2.220 177.048 174.700 0.213 0.000 1.088 220 T CA 2.251 64.528 62.100 0.295 0.000 1.127 220 T CB -0.102 68.916 68.868 0.250 0.000 0.883 220 T HN 0.482 nan 8.240 nan 0.000 0.493 221 S N 0.976 116.797 115.700 0.201 0.000 2.515 221 S HA 0.161 4.635 4.470 0.008 0.000 0.231 221 S C 1.617 176.327 174.600 0.183 0.000 0.987 221 S CA 0.673 59.005 58.200 0.221 0.000 0.936 221 S CB -0.360 63.048 63.200 0.348 0.000 0.766 221 S HN 0.351 nan 8.310 nan 0.000 0.528 222 M N 0.720 120.425 119.600 0.176 0.000 2.435 222 M HA 0.302 4.786 4.480 0.008 0.000 0.265 222 M C 2.096 178.556 176.300 0.266 0.000 1.104 222 M CA 0.480 55.892 55.300 0.186 0.000 1.140 222 M CB -0.572 32.147 32.600 0.198 0.000 1.372 222 M HN 0.287 nan 8.290 nan 0.000 0.456 223 A N -0.464 122.510 122.820 0.255 0.000 1.854 223 A HA -0.118 4.207 4.320 0.008 0.000 0.214 223 A C 2.202 179.937 177.584 0.251 0.000 1.192 223 A CA 2.148 54.334 52.037 0.249 0.000 0.611 223 A CB -1.256 17.843 19.000 0.164 0.000 0.832 223 A HN 0.411 nan 8.150 nan 0.000 0.442 224 T N 1.149 115.815 114.554 0.186 0.000 2.624 224 T HA -0.160 4.194 4.350 0.008 0.000 0.266 224 T C -0.207 174.573 174.700 0.133 0.000 1.050 224 T CA 2.166 64.355 62.100 0.149 0.000 1.163 224 T CB -1.458 67.493 68.868 0.138 0.000 0.861 224 T HN 0.517 nan 8.240 nan 0.000 0.443 225 P HA -0.108 nan 4.420 nan 0.000 0.219 225 P C 0.828 178.124 177.300 -0.006 0.000 1.146 225 P CA 1.466 64.578 63.100 0.020 0.000 0.808 225 P CB -0.236 31.432 31.700 -0.053 0.000 0.779 226 H N -0.516 118.559 119.070 0.009 0.000 2.352 226 H HA -0.081 4.480 4.556 0.008 0.000 0.299 226 H C 2.015 177.352 175.328 0.016 0.000 1.097 226 H CA 1.423 57.466 56.048 -0.009 0.000 1.311 226 H CB -0.964 28.773 29.762 -0.041 0.000 1.377 226 H HN -0.079 nan 8.280 nan 0.000 0.504 227 V N 0.539 120.551 119.914 0.163 0.000 2.379 227 V HA -0.195 3.930 4.120 0.008 0.000 0.245 227 V C 2.586 178.740 176.094 0.101 0.000 1.044 227 V CA 1.401 63.769 62.300 0.114 0.000 1.036 227 V CB -0.968 30.917 31.823 0.104 0.000 0.664 227 V HN 0.573 nan 8.190 nan 0.000 0.453 228 A N 0.817 123.695 122.820 0.096 0.000 1.908 228 A HA -0.140 4.185 4.320 0.008 0.000 0.218 228 A C 2.391 180.024 177.584 0.081 0.000 1.181 228 A CA 2.147 54.238 52.037 0.091 0.000 0.627 228 A CB -1.183 17.869 19.000 0.086 0.000 0.818 228 A HN 0.532 nan 8.150 nan 0.000 0.445 229 G N -0.891 107.947 108.800 0.064 0.000 2.394 229 G HA2 0.093 4.058 3.960 0.008 0.000 0.215 229 G HA3 0.093 4.058 3.960 0.008 0.000 0.215 229 G C 1.723 176.665 174.900 0.070 0.000 1.165 229 G CA 1.224 46.358 45.100 0.056 0.000 0.784 229 G HN 0.790 nan 8.290 nan 0.000 0.535 230 A N 1.225 124.091 122.820 0.077 0.000 1.933 230 A HA 0.279 4.603 4.320 0.008 0.000 0.218 230 A C 2.781 180.414 177.584 0.083 0.000 1.175 230 A CA 2.119 54.201 52.037 0.075 0.000 0.628 230 A CB -0.696 18.348 19.000 0.073 0.000 0.814 230 A HN 0.729 nan 8.150 nan 0.000 0.444 231 A N -0.095 122.780 122.820 0.093 0.000 1.933 231 A HA 0.148 4.472 4.320 0.008 0.000 0.218 231 A C 2.468 180.100 177.584 0.079 0.000 1.175 231 A CA 2.012 54.111 52.037 0.104 0.000 0.628 231 A CB -0.923 18.146 19.000 0.114 0.000 0.814 231 A HN 1.051 nan 8.150 nan 0.000 0.444 232 A N -0.225 122.637 122.820 0.070 0.000 1.933 232 A HA -0.003 4.321 4.320 0.008 0.000 0.218 232 A C 2.134 179.729 177.584 0.018 0.000 1.175 232 A CA 1.394 53.458 52.037 0.044 0.000 0.628 232 A CB -0.542 18.495 19.000 0.062 0.000 0.814 232 A HN 0.486 nan 8.150 nan 0.000 0.444 233 L N -0.657 120.587 121.223 0.035 0.000 2.056 233 L HA -0.147 4.198 4.340 0.008 0.000 0.207 233 L C 2.485 179.345 176.870 -0.017 0.000 1.078 233 L CA 1.069 55.922 54.840 0.022 0.000 0.749 233 L CB -0.700 41.388 42.059 0.049 0.000 0.901 233 L HN 0.231 nan 8.230 nan 0.000 0.433 234 V N 0.108 120.026 119.914 0.006 0.000 2.427 234 V HA -0.257 3.868 4.120 0.008 0.000 0.248 234 V C 2.574 178.577 176.094 -0.151 0.000 1.051 234 V CA 1.783 64.059 62.300 -0.039 0.000 1.048 234 V CB -0.479 31.411 31.823 0.113 0.000 0.666 234 V HN 0.367 nan 8.190 nan 0.000 0.456 235 K N 0.601 120.952 120.400 -0.083 0.000 2.057 235 K HA -0.210 4.115 4.320 0.008 0.000 0.207 235 K C 2.223 178.714 176.600 -0.182 0.000 1.049 235 K CA 1.744 57.953 56.287 -0.131 0.000 0.931 235 K CB -0.485 31.946 32.500 -0.115 0.000 0.714 235 K HN 0.532 nan 8.250 nan 0.000 0.440 236 Q N 0.032 119.751 119.800 -0.135 0.000 2.050 236 Q HA -0.218 4.126 4.340 0.008 0.000 0.202 236 Q C 1.783 177.691 176.000 -0.153 0.000 0.980 236 Q CA 1.895 57.625 55.803 -0.122 0.000 0.840 236 Q CB -0.147 28.548 28.738 -0.071 0.000 0.898 236 Q HN 0.137 nan 8.270 nan 0.000 0.424 237 K N 0.808 121.099 120.400 -0.182 0.000 2.097 237 K HA -0.052 4.273 4.320 0.008 0.000 0.206 237 K C -0.013 176.377 176.600 -0.350 0.000 1.049 237 K CA 1.234 57.385 56.287 -0.226 0.000 0.933 237 K CB 0.289 32.659 32.500 -0.216 0.000 0.717 237 K HN 0.212 nan 8.250 nan 0.000 0.442 238 N N 0.595 118.993 118.700 -0.503 0.000 2.791 238 N HA 0.153 4.898 4.740 0.008 0.000 0.265 238 N C -2.460 172.781 175.510 -0.448 0.000 1.580 238 N CA -1.117 51.490 53.050 -0.739 0.000 0.809 238 N CB 1.595 38.963 38.487 -1.864 0.000 1.178 238 N HN 0.052 nan 8.380 nan 0.000 0.499 239 P HA -0.148 nan 4.420 nan 0.000 0.218 239 P C 1.336 178.602 177.300 -0.057 0.000 1.146 239 P CA 1.353 64.368 63.100 -0.141 0.000 0.813 239 P CB 0.241 31.878 31.700 -0.105 0.000 0.778 240 S N -4.034 111.653 115.700 -0.022 0.000 2.593 240 S HA 0.010 4.485 4.470 0.008 0.000 0.217 240 S C 0.463 175.207 174.600 0.240 0.000 0.966 240 S CA -0.638 57.619 58.200 0.095 0.000 0.914 240 S CB -0.774 62.488 63.200 0.103 0.000 0.776 240 S HN -0.050 nan 8.310 nan 0.000 0.523 241 W N 4.080 125.362 121.300 -0.031 0.000 2.158 241 W HA 0.497 5.161 4.660 0.007 0.000 0.339 241 W C 1.104 177.620 176.519 -0.005 0.000 1.294 241 W CA -1.424 55.906 57.345 -0.025 0.000 1.231 241 W CB 0.144 29.580 29.460 -0.041 0.000 1.143 241 W HN 0.328 nan 8.180 nan 0.000 0.571 242 S N 1.572 117.391 115.700 0.198 0.000 2.713 242 S HA 0.156 4.631 4.470 0.008 0.000 0.277 242 S C 1.232 175.910 174.600 0.130 0.000 1.168 242 S CA -0.156 58.120 58.200 0.126 0.000 0.994 242 S CB 0.676 63.911 63.200 0.058 0.000 1.054 242 S HN 0.503 nan 8.310 nan 0.000 0.555 243 N N 0.878 119.640 118.700 0.105 0.000 2.069 243 N HA -0.154 4.591 4.740 0.008 0.000 0.191 243 N C 1.510 177.068 175.510 0.081 0.000 1.031 243 N CA 1.813 54.925 53.050 0.103 0.000 0.852 243 N CB -1.555 36.985 38.487 0.088 0.000 1.018 243 N HN 0.385 nan 8.380 nan 0.000 0.423 244 V N 1.101 121.042 119.914 0.044 0.000 2.295 244 V HA -0.234 3.891 4.120 0.008 0.000 0.246 244 V C 2.673 178.757 176.094 -0.017 0.000 1.049 244 V CA 1.883 64.191 62.300 0.014 0.000 1.024 244 V CB -0.886 30.933 31.823 -0.007 0.000 0.648 244 V HN 0.319 nan 8.190 nan 0.000 0.447 245 Q N -0.518 119.241 119.800 -0.068 0.000 2.061 245 Q HA -0.195 4.150 4.340 0.008 0.000 0.204 245 Q C 2.243 178.208 176.000 -0.058 0.000 0.984 245 Q CA 2.009 57.671 55.803 -0.236 0.000 0.846 245 Q CB -0.281 28.133 28.738 -0.541 0.000 0.902 245 Q HN 0.597 nan 8.270 nan 0.000 0.421 246 I N 0.181 120.853 120.570 0.170 0.000 2.179 246 I HA -0.292 3.883 4.170 0.008 0.000 0.242 246 I C 2.658 178.906 176.117 0.219 0.000 1.088 246 I CA 1.091 62.579 61.300 0.313 0.000 1.357 246 I CB -0.312 37.852 38.000 0.273 0.000 1.051 246 I HN 0.171 nan 8.210 nan 0.000 0.409 247 R N 1.195 121.777 120.500 0.137 0.000 2.083 247 R HA -0.189 4.156 4.340 0.008 0.000 0.237 247 R C 2.034 178.387 176.300 0.088 0.000 1.137 247 R CA 1.890 58.052 56.100 0.103 0.000 0.951 247 R CB -0.188 30.158 30.300 0.078 0.000 0.851 247 R HN 0.363 nan 8.270 nan 0.000 0.434 248 N N -0.143 118.594 118.700 0.061 0.000 2.270 248 N HA -0.161 4.584 4.740 0.008 0.000 0.181 248 N C 1.599 177.163 175.510 0.090 0.000 1.016 248 N CA 1.151 54.226 53.050 0.042 0.000 0.870 248 N CB -0.463 38.018 38.487 -0.009 0.000 0.979 248 N HN 0.392 nan 8.380 nan 0.000 0.431 249 H N 1.074 120.157 119.070 0.021 0.000 2.357 249 H HA 0.132 4.693 4.556 0.008 0.000 0.301 249 H C 2.076 177.466 175.328 0.104 0.000 1.082 249 H CA 1.079 57.182 56.048 0.091 0.000 1.342 249 H CB -0.239 29.685 29.762 0.270 0.000 1.389 249 H HN 0.063 nan 8.280 nan 0.000 0.511 250 L N 0.054 121.352 121.223 0.124 0.000 2.012 250 L HA -0.214 4.130 4.340 0.008 0.000 0.210 250 L C 2.443 179.311 176.870 -0.004 0.000 1.073 250 L CA 1.748 56.614 54.840 0.044 0.000 0.748 250 L CB -0.328 41.785 42.059 0.091 0.000 0.891 250 L HN 0.269 nan 8.230 nan 0.000 0.431 251 K N -0.369 120.043 120.400 0.019 0.000 2.097 251 K HA -0.117 4.207 4.320 0.008 0.000 0.205 251 K C 1.882 178.473 176.600 -0.016 0.000 1.050 251 K CA 1.216 57.509 56.287 0.010 0.000 0.938 251 K CB -0.171 32.344 32.500 0.024 0.000 0.718 251 K HN 0.236 nan 8.250 nan 0.000 0.442 252 N N 0.293 118.974 118.700 -0.031 0.000 2.223 252 N HA -0.107 4.638 4.740 0.008 0.000 0.185 252 N C 1.581 177.039 175.510 -0.087 0.000 1.016 252 N CA 1.658 54.681 53.050 -0.045 0.000 0.863 252 N CB -0.201 38.274 38.487 -0.020 0.000 0.983 252 N HN 0.345 nan 8.380 nan 0.000 0.429 253 T N -3.090 111.374 114.554 -0.150 0.000 3.069 253 T HA 0.519 4.874 4.350 0.008 0.000 0.252 253 T C 0.620 175.270 174.700 -0.083 0.000 1.053 253 T CA -0.419 61.593 62.100 -0.147 0.000 0.964 253 T CB 0.074 68.780 68.868 -0.270 0.000 1.005 253 T HN 0.128 nan 8.240 nan 0.000 0.532 254 A N 1.546 124.332 122.820 -0.057 0.000 2.366 254 A HA 0.532 4.857 4.320 0.008 0.000 0.249 254 A C 0.496 178.056 177.584 -0.039 0.000 1.084 254 A CA -0.328 51.687 52.037 -0.037 0.000 0.794 254 A CB -0.031 18.959 19.000 -0.017 0.000 1.034 254 A HN 0.371 nan 8.150 nan 0.000 0.491 255 T N 1.971 116.498 114.554 -0.044 0.000 2.729 255 T HA 0.292 4.647 4.350 0.008 0.000 0.296 255 T C 0.597 175.255 174.700 -0.070 0.000 0.928 255 T CA 0.214 62.282 62.100 -0.054 0.000 1.045 255 T CB 0.500 69.332 68.868 -0.058 0.000 0.902 255 T HN 0.749 nan 8.240 nan 0.000 0.500 256 S N 3.049 118.713 115.700 -0.061 0.000 2.546 256 S HA 0.137 4.612 4.470 0.008 0.000 0.290 256 S C 0.875 175.393 174.600 -0.137 0.000 1.290 256 S CA -0.404 57.755 58.200 -0.069 0.000 1.069 256 S CB -0.083 63.092 63.200 -0.040 0.000 0.846 256 S HN 0.636 nan 8.310 nan 0.000 0.495 257 L N 4.857 125.943 121.223 -0.228 0.000 2.959 257 L HA 0.407 4.752 4.340 0.008 0.000 0.259 257 L C 1.131 177.782 176.870 -0.365 0.000 1.185 257 L CA 0.132 54.699 54.840 -0.456 0.000 0.998 257 L CB -0.494 40.977 42.059 -0.980 0.000 1.337 257 L HN 0.998 nan 8.230 nan 0.000 0.555 258 G N -0.248 108.500 108.800 -0.087 0.000 2.378 258 G HA2 -0.212 3.753 3.960 0.008 0.000 0.198 258 G HA3 -0.212 3.753 3.960 0.008 0.000 0.198 258 G C -0.365 174.659 174.900 0.207 0.000 1.223 258 G CA -0.310 44.836 45.100 0.077 0.000 1.088 258 G HN -0.045 nan 8.290 nan 0.000 0.530 259 S N 0.577 116.405 115.700 0.214 0.000 2.953 259 S HA 0.227 4.702 4.470 0.008 0.000 0.348 259 S C 2.136 176.816 174.600 0.134 0.000 1.215 259 S CA 1.713 59.984 58.200 0.119 0.000 1.019 259 S CB 0.206 63.411 63.200 0.008 0.000 0.726 259 S HN 2.021 nan 8.310 nan 0.000 0.503 260 T N 1.976 116.580 114.554 0.083 0.000 2.995 260 T HA -0.079 4.276 4.350 0.008 0.000 0.269 260 T C 1.681 176.412 174.700 0.051 0.000 1.091 260 T CA 1.172 63.320 62.100 0.081 0.000 1.128 260 T CB -0.352 68.551 68.868 0.058 0.000 0.891 260 T HN 0.744 nan 8.240 nan 0.000 0.492 261 N N 1.005 119.724 118.700 0.031 0.000 2.120 261 N HA -0.056 4.689 4.740 0.008 0.000 0.188 261 N C 1.831 177.359 175.510 0.031 0.000 1.024 261 N CA 1.158 54.238 53.050 0.050 0.000 0.852 261 N CB -0.159 38.363 38.487 0.058 0.000 1.003 261 N HN 0.450 nan 8.380 nan 0.000 0.424 262 L N -0.956 120.154 121.223 -0.189 0.000 2.249 262 L HA -0.009 4.335 4.340 0.008 0.000 0.207 262 L C 0.900 177.436 176.870 -0.556 0.000 1.090 262 L CA 0.577 55.083 54.840 -0.557 0.000 0.802 262 L CB 0.009 41.457 42.059 -1.018 0.000 0.947 262 L HN 0.193 nan 8.230 nan 0.000 0.453 263 Y N -1.012 119.278 120.300 -0.016 0.000 2.527 263 Y HA 0.398 4.953 4.550 0.008 0.000 0.247 263 Y C 1.534 177.438 175.900 0.007 0.000 1.138 263 Y CA -0.003 58.091 58.100 -0.010 0.000 1.228 263 Y CB 0.070 38.514 38.460 -0.027 0.000 1.252 263 Y HN 0.135 nan 8.280 nan 0.000 0.531 264 G N 0.647 109.523 108.800 0.127 0.000 2.596 264 G HA2 -0.386 3.578 3.960 0.008 0.000 0.295 264 G HA3 -0.386 3.578 3.960 0.008 0.000 0.295 264 G C 1.435 176.391 174.900 0.093 0.000 1.240 264 G CA 0.628 45.783 45.100 0.091 0.000 0.985 264 G HN 0.215 nan 8.290 nan 0.000 0.555 265 S N 1.305 117.045 115.700 0.067 0.000 2.469 265 S HA 0.352 4.827 4.470 0.008 0.000 0.238 265 S C 1.355 175.977 174.600 0.037 0.000 0.998 265 S CA 1.981 60.207 58.200 0.044 0.000 0.957 265 S CB -0.739 62.478 63.200 0.029 0.000 0.764 265 S HN 2.388 nan 8.310 nan 0.000 0.514 266 G N 0.248 109.083 108.800 0.059 0.000 2.331 266 G HA2 -0.015 3.950 3.960 0.008 0.000 0.479 266 G HA3 -0.015 3.950 3.960 0.008 0.000 0.479 266 G C -1.306 173.595 174.900 0.003 0.000 1.262 266 G CA -0.656 44.448 45.100 0.007 0.000 1.029 266 G HN 0.311 nan 8.290 nan 0.000 0.487 267 L N 0.753 121.949 121.223 -0.046 0.000 2.319 267 L HA 0.672 5.016 4.340 0.008 0.000 0.280 267 L C 1.120 177.974 176.870 -0.026 0.000 1.099 267 L CA -0.255 54.563 54.840 -0.037 0.000 0.828 267 L CB 1.227 43.248 42.059 -0.065 0.000 1.150 267 L HN 1.199 nan 8.230 nan 0.000 0.442 268 V N 6.120 126.026 119.914 -0.013 0.000 2.788 268 V HA 0.078 4.202 4.120 0.008 0.000 0.307 268 V C -0.062 176.021 176.094 -0.019 0.000 1.069 268 V CA 0.180 62.477 62.300 -0.006 0.000 1.173 268 V CB 0.569 32.402 31.823 0.017 0.000 0.925 268 V HN 1.002 nan 8.190 nan 0.000 0.492 269 N N 4.798 123.487 118.700 -0.018 0.000 2.576 269 N HA 0.479 5.224 4.740 0.008 0.000 0.269 269 N C 0.337 175.838 175.510 -0.015 0.000 1.058 269 N CA 0.121 53.157 53.050 -0.023 0.000 0.860 269 N CB 1.674 40.143 38.487 -0.031 0.000 1.249 269 N HN 0.706 nan 8.380 nan 0.000 0.525 270 A N 2.452 125.265 122.820 -0.010 0.000 2.014 270 A HA -0.078 4.247 4.320 0.008 0.000 0.218 270 A C 1.747 179.327 177.584 -0.007 0.000 1.163 270 A CA 0.919 52.956 52.037 -0.000 0.000 0.652 270 A CB -0.193 18.805 19.000 -0.003 0.000 0.808 270 A HN 0.669 nan 8.150 nan 0.000 0.449 271 E N 0.674 120.860 120.200 -0.022 0.000 2.046 271 E HA -0.078 4.276 4.350 0.008 0.000 0.190 271 E C 2.165 178.764 176.600 -0.001 0.000 0.982 271 E CA 1.291 57.680 56.400 -0.019 0.000 0.800 271 E CB -0.378 29.304 29.700 -0.029 0.000 0.756 271 E HN 0.425 nan 8.360 nan 0.000 0.449 272 A N 1.164 123.979 122.820 -0.009 0.000 1.930 272 A HA -0.019 4.306 4.320 0.008 0.000 0.217 272 A C 2.390 179.975 177.584 0.002 0.000 1.175 272 A CA 2.066 54.097 52.037 -0.008 0.000 0.627 272 A CB -0.604 18.378 19.000 -0.031 0.000 0.815 272 A HN 0.337 nan 8.150 nan 0.000 0.443 273 A N -0.602 122.215 122.820 -0.004 0.000 1.968 273 A HA 0.400 4.724 4.320 0.008 0.000 0.217 273 A C 1.888 179.582 177.584 0.183 0.000 1.169 273 A CA 1.328 53.391 52.037 0.044 0.000 0.638 273 A CB -0.521 18.511 19.000 0.054 0.000 0.812 273 A HN 1.079 nan 8.150 nan 0.000 0.446 274 A N -0.165 122.708 122.820 0.087 0.000 2.797 274 A HA 0.490 4.815 4.320 0.008 0.000 0.287 274 A C 0.668 178.269 177.584 0.028 0.000 1.369 274 A CA -0.112 51.952 52.037 0.045 0.000 0.968 274 A CB -0.509 18.503 19.000 0.019 0.000 1.069 274 A HN 0.592 nan 8.150 nan 0.000 0.571 275 R N 0.000 120.542 120.500 0.069 0.000 2.786 275 R HA 0.000 4.345 4.340 0.008 0.000 0.208 275 R CA 0.000 56.129 56.100 0.049 0.000 0.921 275 R CB 0.000 30.333 30.300 0.055 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535