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 3bbn_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGQKINPLGF RLGTTQSHYS LWFSQPKNYA EGLQEDQKIR DCIKNYVQKN DATA SEQUENCE TKTSSGVEGI ARIEIQKRID LIQVIIHMGF PKLLIENRPQ GVEDLKINVQ DATA SEQUENCE KELNCVNRKL NIAITRIAKP YGDPNILAEF IAGQLKSRVS FRKAMKKAIE DATA SEQUENCE LTEQADTKGI QIQIAGRIDG KEIARIEWIR EGRVPLQTIR AKIDYCAYTV DATA SEQUENCE RTIYGVLGIK IWIFMGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 G N 2.795 111.594 108.800 -0.002 0.000 3.343 2 G HA2 0.504 4.464 3.960 -0.000 0.000 0.279 2 G HA3 0.504 4.464 3.960 -0.000 0.000 0.279 2 G C -0.295 174.590 174.900 -0.025 0.000 0.919 2 G CA -0.065 45.025 45.100 -0.016 0.000 1.812 2 G HN 0.444 nan 8.290 nan 0.000 0.584 3 Q N -0.184 119.618 119.800 0.004 0.000 2.527 3 Q HA 0.560 4.900 4.340 -0.000 0.000 0.220 3 Q C 0.029 176.044 176.000 0.025 0.000 1.014 3 Q CA -0.907 54.908 55.803 0.021 0.000 0.978 3 Q CB 1.167 29.969 28.738 0.106 0.000 1.245 3 Q HN 0.206 nan 8.270 nan 0.000 0.513 4 K N 0.170 120.613 120.400 0.072 0.000 2.179 4 K HA 0.338 4.658 4.320 -0.000 0.000 0.238 4 K C -0.616 176.052 176.600 0.113 0.000 1.033 4 K CA -0.644 55.687 56.287 0.072 0.000 0.926 4 K CB 0.400 32.934 32.500 0.057 0.000 1.151 4 K HN 0.467 nan 8.250 nan 0.000 0.492 5 I N 1.360 121.941 120.570 0.019 0.000 2.836 5 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 5 I C -0.299 175.755 176.117 -0.105 0.000 1.174 5 I CA 0.365 61.631 61.300 -0.058 0.000 1.405 5 I CB 0.243 38.145 38.000 -0.163 0.000 1.385 5 I HN 0.622 nan 8.210 nan 0.000 0.594 6 N N 7.587 126.163 118.700 -0.206 0.000 2.438 6 N HA 0.169 4.909 4.740 -0.000 0.000 0.267 6 N C -1.825 173.519 175.510 -0.277 0.000 1.222 6 N CA -0.959 51.828 53.050 -0.437 0.000 0.930 6 N CB 0.753 39.012 38.487 -0.380 0.000 1.083 6 N HN 0.389 nan 8.380 nan 0.000 0.476 7 P HA -0.100 nan 4.420 nan 0.000 0.242 7 P C 0.711 178.000 177.300 -0.018 0.000 1.197 7 P CA 0.508 63.547 63.100 -0.101 0.000 0.765 7 P CB 0.382 32.010 31.700 -0.120 0.000 0.936 8 L N -0.704 120.470 121.223 -0.083 0.000 2.515 8 L HA 0.412 4.752 4.340 -0.000 0.000 0.223 8 L C 2.201 179.028 176.870 -0.072 0.000 1.079 8 L CA 1.202 56.016 54.840 -0.042 0.000 0.857 8 L CB -0.824 41.236 42.059 0.002 0.000 1.050 8 L HN -0.095 nan 8.230 nan 0.000 0.476 9 G N -1.955 106.809 108.800 -0.059 0.000 2.719 9 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.211 9 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.211 9 G C 1.387 176.309 174.900 0.037 0.000 1.140 9 G CA 0.230 45.310 45.100 -0.033 0.000 0.790 9 G HN 0.361 nan 8.290 nan 0.000 0.529 10 F N 0.506 120.406 119.950 -0.083 0.000 2.335 10 F HA 0.353 4.880 4.527 -0.000 0.000 0.296 10 F C 2.028 177.805 175.800 -0.038 0.000 1.091 10 F CA 0.251 58.223 58.000 -0.047 0.000 1.399 10 F CB 0.536 39.518 39.000 -0.030 0.000 1.067 10 F HN -0.069 nan 8.300 nan 0.000 0.520 11 R N 0.759 121.277 120.500 0.030 0.000 3.351 11 R HA 0.233 4.573 4.340 -0.000 0.000 0.296 11 R C 1.215 177.453 176.300 -0.104 0.000 1.427 11 R CA -0.107 55.968 56.100 -0.042 0.000 1.257 11 R CB -0.228 30.105 30.300 0.055 0.000 1.378 11 R HN 0.384 nan 8.270 nan 0.000 0.610 12 L N -1.730 119.403 121.223 -0.149 0.000 2.209 12 L HA 0.097 4.437 4.340 -0.000 0.000 0.207 12 L C 2.089 178.849 176.870 -0.183 0.000 1.094 12 L CA 0.995 55.709 54.840 -0.209 0.000 0.790 12 L CB -0.021 41.935 42.059 -0.171 0.000 0.932 12 L HN 0.487 nan 8.230 nan 0.000 0.447 13 G N -1.461 107.258 108.800 -0.135 0.000 2.403 13 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 13 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 13 G C 0.835 175.693 174.900 -0.070 0.000 1.154 13 G CA 0.805 45.852 45.100 -0.089 0.000 0.784 13 G HN 0.271 nan 8.290 nan 0.000 0.538 14 T N -2.191 112.316 114.554 -0.079 0.000 2.888 14 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 14 T C 1.397 176.075 174.700 -0.036 0.000 1.063 14 T CA 1.397 63.469 62.100 -0.046 0.000 1.010 14 T CB 1.093 69.939 68.868 -0.037 0.000 1.214 14 T HN 0.859 nan 8.240 nan 0.000 0.533 15 T N 0.368 114.915 114.554 -0.012 0.000 12.818 15 T HA -0.321 4.029 4.350 -0.000 0.000 0.419 15 T C 0.499 175.201 174.700 0.002 0.000 1.441 15 T CA 1.792 63.895 62.100 0.004 0.000 2.373 15 T CB -2.001 66.881 68.868 0.023 0.000 2.831 15 T HN 0.788 nan 8.240 nan 0.000 0.727 16 Q N 3.012 122.807 119.800 -0.009 0.000 2.307 16 Q HA 0.635 4.975 4.340 -0.000 0.000 0.259 16 Q C -0.078 175.876 176.000 -0.075 0.000 0.998 16 Q CA -0.353 55.444 55.803 -0.011 0.000 0.923 16 Q CB 1.365 30.102 28.738 -0.000 0.000 1.196 16 Q HN 0.612 nan 8.270 nan 0.000 0.416 17 S N 1.311 116.992 115.700 -0.031 0.000 2.661 17 S HA 0.209 4.679 4.470 -0.000 0.000 0.265 17 S C -0.293 174.252 174.600 -0.091 0.000 1.225 17 S CA -0.715 57.451 58.200 -0.056 0.000 0.986 17 S CB 0.357 63.592 63.200 0.059 0.000 1.008 17 S HN 0.514 nan 8.310 nan 0.000 0.565 18 H N -0.249 118.842 119.070 0.035 0.000 2.615 18 H HA 0.156 4.712 4.556 -0.000 0.000 0.363 18 H C 0.024 175.458 175.328 0.177 0.000 1.148 18 H CA -0.044 56.018 56.048 0.023 0.000 1.401 18 H CB 0.180 29.919 29.762 -0.038 0.000 1.461 18 H HN 0.474 nan 8.280 nan 0.000 0.588 19 Y N -0.157 120.220 120.300 0.129 0.000 2.578 19 Y HA 0.114 4.664 4.550 -0.000 0.000 0.297 19 Y C 0.634 176.589 175.900 0.092 0.000 1.176 19 Y CA 0.293 58.440 58.100 0.078 0.000 1.315 19 Y CB 0.092 38.588 38.460 0.059 0.000 1.031 19 Y HN 0.340 nan 8.280 nan 0.000 0.524 20 S N 0.470 116.327 115.700 0.262 0.000 2.653 20 S HA 0.521 4.991 4.470 -0.000 0.000 0.268 20 S C -1.433 173.181 174.600 0.023 0.000 1.153 20 S CA -0.705 57.627 58.200 0.221 0.000 1.036 20 S CB -0.271 63.108 63.200 0.300 0.000 1.103 20 S HN 0.170 nan 8.310 nan 0.000 0.466 21 L N 4.319 125.601 121.223 0.098 0.000 2.353 21 L HA 0.958 5.298 4.340 -0.000 0.000 0.270 21 L C -0.379 176.562 176.870 0.119 0.000 1.003 21 L CA -0.539 54.286 54.840 -0.025 0.000 0.862 21 L CB 0.365 42.462 42.059 0.064 0.000 1.221 21 L HN 0.663 nan 8.230 nan 0.000 0.430 22 W N 1.720 123.041 121.300 0.035 0.000 3.069 22 W HA 0.743 5.403 4.660 -0.000 0.000 0.390 22 W C -2.266 174.354 176.519 0.168 0.000 1.130 22 W CA -1.116 56.274 57.345 0.074 0.000 1.138 22 W CB 1.272 30.743 29.460 0.018 0.000 1.497 22 W HN 0.366 nan 8.180 nan 0.000 0.600 23 F N 1.022 121.249 119.950 0.462 0.000 2.608 23 F HA 0.612 5.139 4.527 -0.000 0.000 0.309 23 F C -0.807 175.262 175.800 0.447 0.000 1.103 23 F CA -0.410 57.803 58.000 0.355 0.000 0.954 23 F CB 2.191 41.299 39.000 0.180 0.000 1.267 23 F HN 0.313 nan 8.300 nan 0.000 0.444 24 S N 2.811 118.455 115.700 -0.093 0.000 2.570 24 S HA 0.351 4.821 4.470 -0.000 0.000 0.270 24 S C -1.562 172.965 174.600 -0.122 0.000 1.149 24 S CA -0.727 57.519 58.200 0.076 0.000 0.837 24 S CB 1.959 65.305 63.200 0.245 0.000 1.124 24 S HN 0.643 nan 8.310 nan 0.000 0.465 25 Q N 2.689 122.505 119.800 0.027 0.000 2.327 25 Q HA 0.334 4.674 4.340 -0.000 0.000 0.254 25 Q C -1.762 174.250 176.000 0.021 0.000 0.952 25 Q CA -1.809 53.998 55.803 0.005 0.000 0.884 25 Q CB 0.664 29.441 28.738 0.066 0.000 1.224 25 Q HN 0.225 nan 8.270 nan 0.000 0.422 26 P HA -0.146 nan 4.420 nan 0.000 0.240 26 P C -0.364 176.944 177.300 0.013 0.000 1.186 26 P CA 0.907 63.955 63.100 -0.087 0.000 0.755 26 P CB 0.463 32.071 31.700 -0.154 0.000 0.870 27 K N -0.166 120.257 120.400 0.038 0.000 2.168 27 K HA 0.102 4.422 4.320 -0.000 0.000 0.201 27 K C 1.250 177.883 176.600 0.057 0.000 1.049 27 K CA 0.802 57.113 56.287 0.039 0.000 0.974 27 K CB 0.021 32.539 32.500 0.029 0.000 0.792 27 K HN 0.012 nan 8.250 nan 0.000 0.463 28 N N -0.122 118.622 118.700 0.073 0.000 2.535 28 N HA 0.056 4.796 4.740 -0.000 0.000 0.294 28 N C -0.266 175.300 175.510 0.094 0.000 1.408 28 N CA 0.029 53.112 53.050 0.056 0.000 0.927 28 N CB 0.551 39.049 38.487 0.017 0.000 1.276 28 N HN 0.112 nan 8.380 nan 0.000 0.505 29 Y N 1.232 121.534 120.300 0.003 0.000 2.389 29 Y HA 0.181 4.731 4.550 -0.000 0.000 0.292 29 Y C 2.212 178.154 175.900 0.070 0.000 1.117 29 Y CA 0.723 58.856 58.100 0.054 0.000 1.195 29 Y CB 0.273 38.745 38.460 0.021 0.000 1.076 29 Y HN 0.192 nan 8.280 nan 0.000 0.548 30 A N -0.043 122.873 122.820 0.161 0.000 1.969 30 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 30 A C 1.902 179.495 177.584 0.016 0.000 1.169 30 A CA 1.773 53.862 52.037 0.087 0.000 0.635 30 A CB -0.452 18.595 19.000 0.078 0.000 0.810 30 A HN 0.565 nan 8.150 nan 0.000 0.445 31 E N -0.817 119.376 120.200 -0.013 0.000 2.371 31 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 31 E C 1.898 178.420 176.600 -0.129 0.000 1.012 31 E CA 0.360 56.727 56.400 -0.055 0.000 0.860 31 E CB -0.084 29.586 29.700 -0.050 0.000 0.811 31 E HN 0.612 nan 8.360 nan 0.000 0.502 32 G N 0.692 109.381 108.800 -0.185 0.000 2.464 32 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 32 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 32 G C 1.468 176.206 174.900 -0.270 0.000 1.138 32 G CA 0.148 45.000 45.100 -0.414 0.000 0.793 32 G HN 0.054 nan 8.290 nan 0.000 0.539 33 L N -0.358 120.828 121.223 -0.063 0.000 2.209 33 L HA 0.147 4.487 4.340 -0.000 0.000 0.207 33 L C 2.795 179.668 176.870 0.006 0.000 1.094 33 L CA 0.867 55.731 54.840 0.041 0.000 0.790 33 L CB -0.158 41.932 42.059 0.053 0.000 0.932 33 L HN 0.195 nan 8.230 nan 0.000 0.447 34 Q N 0.259 120.045 119.800 -0.024 0.000 2.119 34 Q HA -0.234 4.106 4.340 -0.000 0.000 0.201 34 Q C 1.954 177.931 176.000 -0.038 0.000 0.972 34 Q CA 1.756 57.547 55.803 -0.021 0.000 0.847 34 Q CB 0.134 28.859 28.738 -0.021 0.000 0.903 34 Q HN 0.697 nan 8.270 nan 0.000 0.433 35 E N -0.760 119.393 120.200 -0.080 0.000 2.285 35 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 35 E C 0.877 177.425 176.600 -0.088 0.000 0.997 35 E CA 1.050 57.393 56.400 -0.095 0.000 0.845 35 E CB 0.079 29.694 29.700 -0.143 0.000 0.782 35 E HN 0.257 nan 8.360 nan 0.000 0.491 36 D N 0.268 120.622 120.400 -0.077 0.000 2.333 36 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 36 D C 1.679 177.995 176.300 0.026 0.000 0.984 36 D CA 0.596 54.582 54.000 -0.024 0.000 0.873 36 D CB 0.355 41.177 40.800 0.036 0.000 0.935 36 D HN 0.154 nan 8.370 nan 0.000 0.521 37 Q N 0.706 120.521 119.800 0.025 0.000 2.339 37 Q HA 0.077 4.417 4.340 -0.000 0.000 0.205 37 Q C 1.837 177.853 176.000 0.026 0.000 0.925 37 Q CA 0.708 56.534 55.803 0.039 0.000 0.898 37 Q CB 0.303 29.067 28.738 0.042 0.000 1.013 37 Q HN 0.002 nan 8.270 nan 0.000 0.504 38 K N 0.234 120.639 120.400 0.009 0.000 2.155 38 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 38 K C 1.778 178.383 176.600 0.008 0.000 1.052 38 K CA 1.341 57.632 56.287 0.007 0.000 0.948 38 K CB -0.108 32.389 32.500 -0.005 0.000 0.728 38 K HN 0.468 nan 8.250 nan 0.000 0.448 39 I N -2.953 117.615 120.570 -0.003 0.000 2.876 39 I HA -0.046 4.124 4.170 -0.000 0.000 0.264 39 I C 1.821 177.937 176.117 -0.002 0.000 1.204 39 I CA 0.576 61.871 61.300 -0.009 0.000 1.485 39 I CB -0.124 37.858 38.000 -0.031 0.000 1.103 39 I HN -0.052 nan 8.210 nan 0.000 0.446 40 R N 0.789 121.297 120.500 0.013 0.000 2.236 40 R HA -0.046 4.294 4.340 -0.000 0.000 0.208 40 R C 1.498 177.821 176.300 0.039 0.000 1.036 40 R CA 0.867 56.982 56.100 0.025 0.000 1.001 40 R CB -0.140 30.189 30.300 0.050 0.000 0.896 40 R HN 0.446 nan 8.270 nan 0.000 0.464 41 D N -0.838 119.587 120.400 0.041 0.000 2.327 41 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 41 D C 0.871 177.207 176.300 0.060 0.000 0.989 41 D CA 0.518 54.549 54.000 0.051 0.000 0.873 41 D CB 0.377 41.203 40.800 0.043 0.000 0.955 41 D HN 0.176 nan 8.370 nan 0.000 0.515 42 C N -0.008 119.325 119.300 0.054 0.000 2.799 42 C HA 0.346 4.806 4.460 -0.000 0.000 0.267 42 C C 2.383 177.432 174.990 0.098 0.000 1.257 42 C CA -0.282 58.786 59.018 0.083 0.000 1.702 42 C CB -0.388 27.392 27.740 0.067 0.000 1.934 42 C HN 0.326 nan 8.230 nan 0.000 0.594 43 I N 0.027 120.617 120.570 0.032 0.000 3.616 43 I HA 0.029 4.199 4.170 -0.000 0.000 0.296 43 I C 2.433 178.562 176.117 0.020 0.000 1.226 43 I CA 0.660 61.936 61.300 -0.041 0.000 1.394 43 I CB -0.214 37.722 38.000 -0.107 0.000 1.171 43 I HN 0.143 nan 8.210 nan 0.000 0.442 44 K N 1.126 121.555 120.400 0.050 0.000 2.103 44 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 44 K C 1.562 178.232 176.600 0.117 0.000 1.052 44 K CA 1.490 57.819 56.287 0.070 0.000 0.945 44 K CB 0.178 32.726 32.500 0.080 0.000 0.722 44 K HN 0.235 nan 8.250 nan 0.000 0.443 45 N N -0.550 118.230 118.700 0.132 0.000 2.245 45 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 45 N C -0.604 175.013 175.510 0.179 0.000 1.036 45 N CA 0.439 53.571 53.050 0.136 0.000 0.857 45 N CB -0.061 38.487 38.487 0.101 0.000 1.015 45 N HN 0.084 nan 8.380 nan 0.000 0.436 46 Y N 0.749 121.062 120.300 0.022 0.000 2.971 46 Y HA -0.169 4.381 4.550 -0.000 0.000 0.174 46 Y C -1.225 174.682 175.900 0.013 0.000 1.576 46 Y CA -0.239 57.869 58.100 0.014 0.000 0.872 46 Y CB -1.165 37.301 38.460 0.010 0.000 1.396 46 Y HN -0.081 nan 8.280 nan 0.000 0.377 47 V N 5.888 125.747 119.914 -0.092 0.000 2.697 47 V HA 0.253 4.373 4.120 -0.000 0.000 0.300 47 V C 0.443 176.482 176.094 -0.092 0.000 1.115 47 V CA 0.157 62.365 62.300 -0.153 0.000 0.912 47 V CB 1.933 33.709 31.823 -0.079 0.000 1.024 47 V HN 0.638 nan 8.190 nan 0.000 0.431 48 Q N 3.986 123.715 119.800 -0.118 0.000 2.212 48 Q HA 0.135 4.475 4.340 -0.000 0.000 0.199 48 Q C 0.863 176.836 176.000 -0.046 0.000 0.950 48 Q CA 0.808 56.573 55.803 -0.063 0.000 0.863 48 Q CB 0.353 29.052 28.738 -0.065 0.000 0.944 48 Q HN 0.631 nan 8.270 nan 0.000 0.465 49 K N 0.396 120.763 120.400 -0.056 0.000 2.520 49 K HA 0.173 4.493 4.320 -0.000 0.000 0.256 49 K C -0.322 176.259 176.600 -0.032 0.000 1.033 49 K CA -0.334 55.929 56.287 -0.040 0.000 1.007 49 K CB 0.237 32.711 32.500 -0.042 0.000 1.330 49 K HN 0.051 nan 8.250 nan 0.000 0.507 50 N N 0.683 119.368 118.700 -0.024 0.000 3.209 50 N HA 0.073 4.813 4.740 -0.000 0.000 0.309 50 N C -0.965 174.534 175.510 -0.018 0.000 1.384 50 N CA -0.203 52.836 53.050 -0.018 0.000 1.173 50 N CB 0.389 38.867 38.487 -0.014 0.000 1.460 50 N HN 0.438 nan 8.380 nan 0.000 0.534 51 T N -2.715 111.826 114.554 -0.023 0.000 2.907 51 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 51 T C -0.301 174.390 174.700 -0.015 0.000 1.066 51 T CA -1.069 61.020 62.100 -0.020 0.000 1.012 51 T CB 1.776 70.629 68.868 -0.027 0.000 1.184 51 T HN -0.173 nan 8.240 nan 0.000 0.522 52 K N 2.649 123.044 120.400 -0.007 0.000 2.385 52 K HA 0.328 4.648 4.320 -0.000 0.000 0.229 52 K C 0.698 177.299 176.600 0.003 0.000 1.089 52 K CA -0.386 55.905 56.287 0.006 0.000 1.060 52 K CB 0.109 32.617 32.500 0.014 0.000 1.698 52 K HN 0.923 nan 8.250 nan 0.000 0.469 53 T N -2.287 112.261 114.554 -0.010 0.000 2.636 53 T HA 0.137 4.487 4.350 -0.000 0.000 0.199 53 T C 1.003 175.705 174.700 0.003 0.000 0.770 53 T CA -0.236 61.853 62.100 -0.017 0.000 1.712 53 T CB -0.471 68.366 68.868 -0.052 0.000 3.035 53 T HN 0.310 nan 8.240 nan 0.000 0.396 54 S N 0.337 116.031 115.700 -0.011 0.000 2.572 54 S HA 0.284 4.754 4.470 -0.000 0.000 0.262 54 S C 1.167 175.844 174.600 0.128 0.000 1.375 54 S CA 0.241 58.476 58.200 0.058 0.000 0.996 54 S CB 0.089 63.330 63.200 0.069 0.000 0.892 54 S HN 1.538 nan 8.310 nan 0.000 0.562 55 S N 0.775 116.576 115.700 0.168 0.000 1.906 55 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 55 S C 1.407 176.052 174.600 0.074 0.000 1.003 55 S CA 2.013 60.296 58.200 0.138 0.000 1.559 55 S CB -2.095 61.216 63.200 0.186 0.000 2.023 55 S HN 1.673 nan 8.310 nan 0.000 0.555 56 G N -0.232 108.611 108.800 0.073 0.000 2.777 56 G HA2 0.277 4.237 3.960 -0.000 0.000 0.211 56 G HA3 0.277 4.237 3.960 -0.000 0.000 0.211 56 G C 1.175 176.097 174.900 0.036 0.000 1.149 56 G CA 1.033 46.160 45.100 0.046 0.000 0.785 56 G HN 0.666 nan 8.290 nan 0.000 0.536 57 V N 1.221 121.160 119.914 0.043 0.000 2.599 57 V HA -0.047 4.073 4.120 -0.000 0.000 0.245 57 V C 2.611 178.724 176.094 0.031 0.000 1.046 57 V CA 1.841 64.162 62.300 0.034 0.000 1.065 57 V CB -0.015 31.819 31.823 0.019 0.000 0.703 57 V HN 0.676 nan 8.190 nan 0.000 0.464 58 E N 1.552 121.779 120.200 0.046 0.000 2.158 58 E HA 0.217 4.567 4.350 -0.000 0.000 0.191 58 E C 1.211 177.857 176.600 0.078 0.000 0.982 58 E CA 0.743 57.192 56.400 0.082 0.000 0.823 58 E CB -0.036 29.724 29.700 0.099 0.000 0.766 58 E HN 0.549 nan 8.360 nan 0.000 0.468 59 G N 2.064 110.880 108.800 0.027 0.000 3.421 59 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.656 59 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.656 59 G C -0.589 174.291 174.900 -0.035 0.000 1.007 59 G CA -0.054 45.035 45.100 -0.020 0.000 0.811 59 G HN 0.391 nan 8.290 nan 0.000 0.433 60 I N 2.879 123.415 120.570 -0.056 0.000 2.371 60 I HA 0.596 4.766 4.170 -0.000 0.000 0.290 60 I C 1.196 177.262 176.117 -0.085 0.000 1.028 60 I CA -0.027 61.234 61.300 -0.064 0.000 1.345 60 I CB 1.273 39.234 38.000 -0.065 0.000 1.407 60 I HN 0.783 nan 8.210 nan 0.000 0.501 61 A N 7.889 130.666 122.820 -0.072 0.000 1.887 61 A HA 0.286 4.606 4.320 -0.000 0.000 0.210 61 A C 1.017 178.525 177.584 -0.127 0.000 1.221 61 A CA 0.411 52.406 52.037 -0.070 0.000 0.635 61 A CB 0.189 19.174 19.000 -0.025 0.000 0.881 61 A HN 0.722 nan 8.150 nan 0.000 0.456 62 R N -1.398 119.008 120.500 -0.157 0.000 2.604 62 R HA 0.589 4.929 4.340 -0.000 0.000 0.270 62 R C -2.236 173.790 176.300 -0.456 0.000 1.052 62 R CA -0.499 55.375 56.100 -0.377 0.000 0.902 62 R CB 1.709 31.875 30.300 -0.224 0.000 1.233 62 R HN 0.354 nan 8.270 nan 0.000 0.455 63 I N 2.696 122.985 120.570 -0.469 0.000 2.437 63 I HA 0.313 4.483 4.170 -0.000 0.000 0.279 63 I C -1.145 174.839 176.117 -0.222 0.000 1.028 63 I CA -0.464 60.649 61.300 -0.312 0.000 1.142 63 I CB 1.271 39.160 38.000 -0.186 0.000 1.266 63 I HN 0.588 nan 8.210 nan 0.000 0.461 64 E N 7.967 128.035 120.200 -0.219 0.000 2.109 64 E HA 0.462 4.812 4.350 -0.000 0.000 0.278 64 E C -1.314 175.283 176.600 -0.005 0.000 0.954 64 E CA -0.303 56.056 56.400 -0.067 0.000 0.779 64 E CB 0.913 30.569 29.700 -0.074 0.000 1.093 64 E HN 0.573 nan 8.360 nan 0.000 0.401 65 I N 4.623 125.243 120.570 0.082 0.000 2.330 65 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 65 I C -0.223 176.012 176.117 0.196 0.000 1.001 65 I CA -0.597 60.765 61.300 0.103 0.000 1.193 65 I CB 1.379 39.444 38.000 0.108 0.000 1.345 65 I HN 0.374 nan 8.210 nan 0.000 0.461 66 Q N 7.171 127.049 119.800 0.130 0.000 2.325 66 Q HA 0.552 4.892 4.340 -0.000 0.000 0.270 66 Q C -1.109 174.951 176.000 0.100 0.000 1.020 66 Q CA -0.972 54.931 55.803 0.168 0.000 0.785 66 Q CB 2.701 31.511 28.738 0.120 0.000 1.259 66 Q HN 0.589 nan 8.270 nan 0.000 0.452 67 K N 0.824 121.300 120.400 0.127 0.000 2.502 67 K HA 0.608 4.927 4.320 -0.000 0.000 0.257 67 K C -0.448 176.211 176.600 0.098 0.000 0.938 67 K CA -0.968 55.338 56.287 0.031 0.000 0.819 67 K CB 2.811 35.231 32.500 -0.134 0.000 1.333 67 K HN 0.433 nan 8.250 nan 0.000 0.434 68 R N 1.410 121.945 120.500 0.059 0.000 2.171 68 R HA 0.426 4.766 4.340 -0.000 0.000 0.171 68 R C -0.347 175.983 176.300 0.050 0.000 1.662 68 R CA 0.165 56.317 56.100 0.087 0.000 1.323 68 R CB 0.490 30.832 30.300 0.070 0.000 1.180 68 R HN 0.803 nan 8.270 nan 0.000 0.474 69 I N -0.110 120.472 120.570 0.021 0.000 2.512 69 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 69 I C -1.199 174.908 176.117 -0.015 0.000 1.069 69 I CA -0.595 60.707 61.300 0.004 0.000 1.056 69 I CB 2.277 40.287 38.000 0.017 0.000 1.229 69 I HN 0.625 nan 8.210 nan 0.000 0.429 70 D N 3.878 124.257 120.400 -0.035 0.000 3.059 70 D HA -0.264 4.376 4.640 -0.000 0.000 0.222 70 D C -0.571 175.703 176.300 -0.043 0.000 1.185 70 D CA 1.917 55.892 54.000 -0.041 0.000 0.904 70 D CB -1.365 39.418 40.800 -0.028 0.000 1.122 70 D HN 0.782 nan 8.370 nan 0.000 0.410 71 L N -2.043 119.154 121.223 -0.044 0.000 2.470 71 L HA 0.693 5.033 4.340 -0.000 0.000 0.268 71 L C -0.441 176.400 176.870 -0.048 0.000 0.964 71 L CA -1.549 53.267 54.840 -0.039 0.000 0.839 71 L CB 1.482 43.528 42.059 -0.021 0.000 1.276 71 L HN 0.169 nan 8.230 nan 0.000 0.403 72 I N 0.089 120.625 120.570 -0.057 0.000 2.437 72 I HA 0.500 4.670 4.170 -0.000 0.000 0.298 72 I C 0.485 176.581 176.117 -0.035 0.000 0.984 72 I CA -0.621 60.642 61.300 -0.060 0.000 1.214 72 I CB 2.002 39.948 38.000 -0.090 0.000 1.365 72 I HN 0.807 nan 8.210 nan 0.000 0.469 73 Q N 3.890 123.680 119.800 -0.018 0.000 2.123 73 Q HA -0.015 4.325 4.340 -0.000 0.000 0.196 73 Q C 1.165 177.148 176.000 -0.027 0.000 0.958 73 Q CA 2.019 57.816 55.803 -0.010 0.000 0.841 73 Q CB 0.035 28.781 28.738 0.013 0.000 0.915 73 Q HN 0.876 nan 8.270 nan 0.000 0.455 74 V N -0.133 119.760 119.914 -0.034 0.000 4.842 74 V HA -0.263 3.857 4.120 -0.000 0.000 0.241 74 V C 0.104 176.150 176.094 -0.080 0.000 0.638 74 V CA 0.864 63.130 62.300 -0.057 0.000 0.729 74 V CB -2.691 29.094 31.823 -0.064 0.000 0.619 74 V HN 0.344 nan 8.190 nan 0.000 0.925 75 I N -0.100 120.420 120.570 -0.084 0.000 2.494 75 I HA 0.605 4.775 4.170 -0.000 0.000 0.289 75 I C 0.599 176.586 176.117 -0.216 0.000 1.106 75 I CA -0.442 60.795 61.300 -0.105 0.000 1.369 75 I CB 0.296 38.265 38.000 -0.052 0.000 1.410 75 I HN 0.454 nan 8.210 nan 0.000 0.523 76 I N 3.263 123.737 120.570 -0.160 0.000 2.331 76 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 76 I C -0.410 175.661 176.117 -0.077 0.000 0.998 76 I CA -0.491 60.699 61.300 -0.183 0.000 1.267 76 I CB 0.575 38.497 38.000 -0.129 0.000 1.386 76 I HN 0.556 nan 8.210 nan 0.000 0.476 77 H N 6.970 125.983 119.070 -0.095 0.000 2.705 77 H HA 0.468 5.024 4.556 -0.000 0.000 0.291 77 H C -0.316 174.954 175.328 -0.096 0.000 1.085 77 H CA -0.866 55.126 56.048 -0.095 0.000 1.357 77 H CB 0.941 30.641 29.762 -0.103 0.000 1.419 77 H HN 0.433 nan 8.280 nan 0.000 0.462 78 M N 1.122 120.740 119.600 0.030 0.000 2.644 78 M HA 0.236 4.716 4.480 -0.000 0.000 0.316 78 M C 1.380 177.641 176.300 -0.065 0.000 1.200 78 M CA -0.481 54.810 55.300 -0.015 0.000 0.944 78 M CB 1.788 34.386 32.600 -0.004 0.000 1.691 78 M HN 0.752 nan 8.290 nan 0.000 0.471 79 G N 0.821 109.580 108.800 -0.069 0.000 2.437 79 G HA2 0.076 4.036 3.960 -0.000 0.000 0.212 79 G HA3 0.076 4.036 3.960 -0.000 0.000 0.212 79 G C -0.127 174.586 174.900 -0.312 0.000 1.174 79 G CA 0.302 45.296 45.100 -0.176 0.000 0.811 79 G HN 0.456 nan 8.290 nan 0.000 0.537 80 F N 1.458 121.371 119.950 -0.061 0.000 2.513 80 F HA 0.365 4.892 4.527 -0.000 0.000 0.358 80 F C -1.691 174.093 175.800 -0.026 0.000 1.118 80 F CA -2.039 55.935 58.000 -0.042 0.000 1.037 80 F CB 2.854 41.833 39.000 -0.036 0.000 1.276 80 F HN -0.053 nan 8.300 nan 0.000 0.446 81 P HA -0.023 nan 4.420 nan 0.000 0.256 81 P C 0.897 178.246 177.300 0.081 0.000 1.335 81 P CA 0.477 63.614 63.100 0.063 0.000 0.808 81 P CB 0.277 31.985 31.700 0.013 0.000 1.305 82 K N -0.184 120.293 120.400 0.129 0.000 2.243 82 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 82 K C 1.728 178.371 176.600 0.071 0.000 1.051 82 K CA 0.364 56.710 56.287 0.099 0.000 0.970 82 K CB -0.130 32.442 32.500 0.120 0.000 0.755 82 K HN 0.040 nan 8.250 nan 0.000 0.465 83 L N 0.839 122.109 121.223 0.078 0.000 2.168 83 L HA -0.014 4.326 4.340 -0.000 0.000 0.203 83 L C 1.840 178.762 176.870 0.087 0.000 1.078 83 L CA 0.933 55.815 54.840 0.070 0.000 0.780 83 L CB -0.212 41.887 42.059 0.067 0.000 0.939 83 L HN 0.149 nan 8.230 nan 0.000 0.451 84 L N -0.607 120.665 121.223 0.080 0.000 2.044 84 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 84 L C 2.315 179.217 176.870 0.053 0.000 1.075 84 L CA 1.811 56.693 54.840 0.070 0.000 0.747 84 L CB -0.387 41.681 42.059 0.015 0.000 0.903 84 L HN 0.281 nan 8.230 nan 0.000 0.435 85 I N -0.311 120.282 120.570 0.039 0.000 2.201 85 I HA -0.111 4.059 4.170 -0.000 0.000 0.233 85 I C 0.993 177.132 176.117 0.036 0.000 1.067 85 I CA 0.785 62.102 61.300 0.029 0.000 1.354 85 I CB -0.164 37.848 38.000 0.020 0.000 1.108 85 I HN 0.262 nan 8.210 nan 0.000 0.411 86 E N 1.356 121.578 120.200 0.036 0.000 2.458 86 E HA 0.237 4.587 4.350 -0.000 0.000 0.278 86 E C -1.160 175.459 176.600 0.031 0.000 1.004 86 E CA -0.598 55.822 56.400 0.032 0.000 0.823 86 E CB 1.537 31.252 29.700 0.024 0.000 1.396 86 E HN 0.373 nan 8.360 nan 0.000 0.463 87 N N 0.435 119.150 118.700 0.025 0.000 1.900 87 N HA 0.115 4.855 4.740 -0.000 0.000 0.227 87 N C -0.554 174.965 175.510 0.016 0.000 1.411 87 N CA -0.299 52.763 53.050 0.020 0.000 0.780 87 N CB 1.171 39.668 38.487 0.018 0.000 1.082 87 N HN 0.448 nan 8.380 nan 0.000 0.505 88 R N 1.252 121.762 120.500 0.017 0.000 7.093 88 R HA 0.052 4.392 4.340 -0.000 0.000 0.264 88 R C -3.015 173.294 176.300 0.016 0.000 0.827 88 R CA -0.223 55.885 56.100 0.014 0.000 1.788 88 R CB -0.364 29.942 30.300 0.011 0.000 1.201 88 R HN -0.124 nan 8.270 nan 0.000 0.847 89 P HA -0.146 nan 4.420 nan 0.000 0.140 89 P C -0.517 176.794 177.300 0.019 0.000 0.817 89 P CA 0.737 63.847 63.100 0.017 0.000 1.248 89 P CB 0.331 32.039 31.700 0.013 0.000 1.542 90 Q N -0.086 119.729 119.800 0.025 0.000 2.237 90 Q HA 0.089 4.429 4.340 -0.000 0.000 0.254 90 Q C 2.086 178.113 176.000 0.045 0.000 0.771 90 Q CA 0.814 56.634 55.803 0.028 0.000 0.958 90 Q CB -0.196 28.555 28.738 0.022 0.000 1.202 90 Q HN 0.415 nan 8.270 nan 0.000 0.492 91 G N 0.706 109.538 108.800 0.053 0.000 2.402 91 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 91 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 91 G C 1.283 176.245 174.900 0.103 0.000 1.162 91 G CA 1.052 46.205 45.100 0.088 0.000 0.777 91 G HN 0.227 nan 8.290 nan 0.000 0.539 92 V N 0.056 120.004 119.914 0.056 0.000 3.235 92 V HA 0.131 4.251 4.120 -0.000 0.000 0.259 92 V C 2.319 178.429 176.094 0.027 0.000 1.133 92 V CA 1.751 64.067 62.300 0.028 0.000 1.128 92 V CB 0.264 32.090 31.823 0.005 0.000 0.757 92 V HN 0.542 nan 8.190 nan 0.000 0.469 93 E N 0.317 120.539 120.200 0.037 0.000 2.107 93 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 93 E C 1.689 178.315 176.600 0.043 0.000 0.982 93 E CA 1.376 57.795 56.400 0.031 0.000 0.809 93 E CB -0.032 29.683 29.700 0.026 0.000 0.756 93 E HN 0.886 nan 8.360 nan 0.000 0.459 94 D N 0.444 120.887 120.400 0.072 0.000 2.355 94 D HA -0.123 4.517 4.640 -0.000 0.000 0.218 94 D C 1.848 178.230 176.300 0.136 0.000 1.004 94 D CA 0.148 54.202 54.000 0.090 0.000 0.880 94 D CB 0.132 40.984 40.800 0.087 0.000 0.911 94 D HN 0.242 nan 8.370 nan 0.000 0.528 95 L N 0.243 121.536 121.223 0.117 0.000 2.354 95 L HA 0.086 4.426 4.340 -0.000 0.000 0.212 95 L C 1.825 178.692 176.870 -0.005 0.000 1.091 95 L CA 0.514 55.382 54.840 0.046 0.000 0.828 95 L CB -0.081 41.914 42.059 -0.107 0.000 0.973 95 L HN -0.165 nan 8.230 nan 0.000 0.461 96 K N 0.168 120.570 120.400 0.004 0.000 2.217 96 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 96 K C 1.903 178.503 176.600 0.000 0.000 1.051 96 K CA 0.960 57.242 56.287 -0.008 0.000 0.952 96 K CB 0.265 32.763 32.500 -0.005 0.000 0.736 96 K HN 0.363 nan 8.250 nan 0.000 0.453 97 I N 0.670 121.249 120.570 0.015 0.000 3.228 97 I HA -0.120 4.050 4.170 -0.000 0.000 0.279 97 I C 1.953 178.082 176.117 0.020 0.000 1.221 97 I CA 0.336 61.645 61.300 0.015 0.000 1.458 97 I CB 0.064 38.075 38.000 0.018 0.000 1.105 97 I HN 0.138 nan 8.210 nan 0.000 0.445 98 N N 0.479 119.201 118.700 0.037 0.000 2.244 98 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 98 N C 1.624 177.148 175.510 0.024 0.000 1.016 98 N CA 1.397 54.476 53.050 0.048 0.000 0.866 98 N CB 0.338 38.889 38.487 0.107 0.000 0.980 98 N HN 0.202 nan 8.380 nan 0.000 0.430 99 V N 0.573 120.489 119.914 0.004 0.000 3.052 99 V HA -0.043 4.077 4.120 -0.000 0.000 0.254 99 V C 2.172 178.255 176.094 -0.020 0.000 1.100 99 V CA 0.915 63.206 62.300 -0.016 0.000 1.112 99 V CB -0.019 31.783 31.823 -0.036 0.000 0.738 99 V HN 0.229 nan 8.190 nan 0.000 0.469 100 Q N 0.744 120.536 119.800 -0.013 0.000 2.212 100 Q HA -0.039 4.301 4.340 -0.000 0.000 0.199 100 Q C 2.110 178.103 176.000 -0.012 0.000 0.950 100 Q CA 1.474 57.268 55.803 -0.016 0.000 0.863 100 Q CB -0.109 28.622 28.738 -0.012 0.000 0.944 100 Q HN 0.515 nan 8.270 nan 0.000 0.465 101 K N -0.160 120.237 120.400 -0.005 0.000 2.217 101 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 101 K C 1.755 178.351 176.600 -0.007 0.000 1.051 101 K CA 1.175 57.460 56.287 -0.004 0.000 0.952 101 K CB 0.173 32.675 32.500 0.003 0.000 0.736 101 K HN 0.317 nan 8.250 nan 0.000 0.453 102 E N 0.437 120.632 120.200 -0.009 0.000 2.060 102 E HA 0.013 4.363 4.350 -0.000 0.000 0.189 102 E C 0.107 176.693 176.600 -0.023 0.000 0.974 102 E CA 0.453 56.845 56.400 -0.012 0.000 0.808 102 E CB 0.233 29.927 29.700 -0.010 0.000 0.768 102 E HN 0.134 nan 8.360 nan 0.000 0.453 103 L N 1.869 123.074 121.223 -0.030 0.000 2.262 103 L HA 0.326 4.666 4.340 -0.000 0.000 0.288 103 L C 0.078 176.925 176.870 -0.037 0.000 1.035 103 L CA -0.466 54.348 54.840 -0.042 0.000 0.820 103 L CB 0.793 42.818 42.059 -0.058 0.000 1.204 103 L HN 0.028 nan 8.230 nan 0.000 0.424 104 N N 0.408 119.087 118.700 -0.035 0.000 2.241 104 N HA 0.368 5.108 4.740 -0.000 0.000 0.124 104 N C 0.930 176.421 175.510 -0.032 0.000 1.667 104 N CA 0.462 53.495 53.050 -0.029 0.000 1.183 104 N CB 0.368 38.842 38.487 -0.021 0.000 1.254 104 N HN 0.722 nan 8.380 nan 0.000 0.290 105 C N -1.226 118.059 119.300 -0.026 0.000 5.885 105 C HA -0.216 4.244 4.460 -0.000 0.000 0.328 105 C C 0.905 175.881 174.990 -0.022 0.000 2.433 105 C CA 0.849 59.852 59.018 -0.024 0.000 2.197 105 C CB -2.129 25.594 27.740 -0.029 0.000 3.236 105 C HN 0.385 nan 8.230 nan 0.000 0.260 106 V N 2.224 122.122 119.914 -0.028 0.000 3.109 106 V HA 0.325 4.445 4.120 -0.000 0.000 0.317 106 V C 0.371 176.450 176.094 -0.025 0.000 1.074 106 V CA -0.352 61.934 62.300 -0.024 0.000 1.033 106 V CB 1.011 32.818 31.823 -0.028 0.000 1.111 106 V HN 0.537 nan 8.190 nan 0.000 0.458 107 N N 2.914 121.601 118.700 -0.021 0.000 2.543 107 N HA 0.048 4.788 4.740 -0.000 0.000 0.289 107 N C -0.146 175.349 175.510 -0.025 0.000 1.223 107 N CA -0.026 53.012 53.050 -0.020 0.000 1.080 107 N CB 0.030 38.508 38.487 -0.015 0.000 1.450 107 N HN 0.362 nan 8.380 nan 0.000 0.501 108 R N 1.933 122.414 120.500 -0.031 0.000 2.609 108 R HA 0.037 4.377 4.340 -0.000 0.000 0.271 108 R C 0.264 176.544 176.300 -0.033 0.000 1.403 108 R CA -0.296 55.781 56.100 -0.039 0.000 1.138 108 R CB -0.037 30.234 30.300 -0.049 0.000 1.142 108 R HN 0.175 nan 8.270 nan 0.000 0.559 109 K N 3.587 123.969 120.400 -0.029 0.000 2.183 109 K HA 0.122 4.442 4.320 -0.000 0.000 0.272 109 K C -0.549 176.034 176.600 -0.028 0.000 1.113 109 K CA -0.440 55.833 56.287 -0.024 0.000 0.949 109 K CB -0.188 32.301 32.500 -0.018 0.000 1.365 109 K HN 0.282 nan 8.250 nan 0.000 0.420 110 L N 2.035 123.239 121.223 -0.031 0.000 2.281 110 L HA 0.514 4.854 4.340 -0.000 0.000 0.285 110 L C -0.357 176.495 176.870 -0.030 0.000 1.074 110 L CA -0.458 54.361 54.840 -0.036 0.000 0.817 110 L CB 0.735 42.768 42.059 -0.042 0.000 1.168 110 L HN 0.245 nan 8.230 nan 0.000 0.434 111 N N 4.382 123.065 118.700 -0.029 0.000 2.417 111 N HA 0.501 5.241 4.740 -0.000 0.000 0.274 111 N C -1.128 174.364 175.510 -0.030 0.000 0.987 111 N CA -0.265 52.770 53.050 -0.025 0.000 0.912 111 N CB 2.821 41.298 38.487 -0.017 0.000 1.177 111 N HN 0.753 nan 8.380 nan 0.000 0.490 112 I N 1.652 122.202 120.570 -0.034 0.000 2.390 112 I HA 0.516 4.686 4.170 -0.000 0.000 0.283 112 I C -0.477 175.619 176.117 -0.035 0.000 1.016 112 I CA -0.525 60.750 61.300 -0.043 0.000 1.151 112 I CB 0.615 38.578 38.000 -0.062 0.000 1.293 112 I HN 0.496 nan 8.210 nan 0.000 0.458 113 A N 7.499 130.303 122.820 -0.028 0.000 2.281 113 A HA 0.772 5.091 4.320 -0.000 0.000 0.329 113 A C -0.967 176.608 177.584 -0.016 0.000 1.122 113 A CA -0.650 51.377 52.037 -0.017 0.000 0.850 113 A CB 1.199 20.196 19.000 -0.005 0.000 1.207 113 A HN 0.763 nan 8.150 nan 0.000 0.495 114 I N 0.229 120.796 120.570 -0.005 0.000 2.582 114 I HA 0.592 4.762 4.170 -0.000 0.000 0.292 114 I C -0.784 175.345 176.117 0.020 0.000 1.066 114 I CA 0.010 61.312 61.300 0.004 0.000 1.053 114 I CB 2.277 40.271 38.000 -0.010 0.000 1.241 114 I HN 0.692 nan 8.210 nan 0.000 0.421 115 T N 5.753 120.340 114.554 0.054 0.000 2.906 115 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 115 T C -0.523 174.165 174.700 -0.019 0.000 1.075 115 T CA -0.832 61.282 62.100 0.023 0.000 1.005 115 T CB 1.847 70.742 68.868 0.046 0.000 1.136 115 T HN 0.510 nan 8.240 nan 0.000 0.498 116 R N 0.612 121.062 120.500 -0.084 0.000 2.758 116 R HA 0.658 4.998 4.340 -0.000 0.000 0.265 116 R C -0.469 175.727 176.300 -0.174 0.000 1.016 116 R CA -1.010 55.016 56.100 -0.124 0.000 1.040 116 R CB 0.953 31.174 30.300 -0.132 0.000 1.152 116 R HN 0.388 nan 8.270 nan 0.000 0.503 117 I N 0.941 121.403 120.570 -0.180 0.000 2.607 117 I HA 0.192 4.362 4.170 -0.000 0.000 0.305 117 I C 1.286 177.302 176.117 -0.168 0.000 0.995 117 I CA -0.265 60.926 61.300 -0.183 0.000 1.148 117 I CB 1.403 39.302 38.000 -0.169 0.000 1.323 117 I HN 0.807 nan 8.210 nan 0.000 0.461 118 A N 4.645 127.380 122.820 -0.141 0.000 1.877 118 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 118 A C 0.992 178.503 177.584 -0.122 0.000 1.186 118 A CA 1.494 53.460 52.037 -0.117 0.000 0.620 118 A CB 0.036 18.982 19.000 -0.090 0.000 0.822 118 A HN 0.720 nan 8.150 nan 0.000 0.443 119 K N -1.428 118.898 120.400 -0.124 0.000 2.571 119 K HA 0.291 4.611 4.320 -0.000 0.000 0.252 119 K C -2.641 173.853 176.600 -0.177 0.000 0.956 119 K CA -1.375 54.837 56.287 -0.125 0.000 0.822 119 K CB 2.024 34.499 32.500 -0.042 0.000 1.286 119 K HN -0.094 nan 8.250 nan 0.000 0.439 120 P HA -0.099 nan 4.420 nan 0.000 0.236 120 P C -0.139 176.833 177.300 -0.546 0.000 1.172 120 P CA 0.799 63.629 63.100 -0.450 0.000 0.759 120 P CB 0.092 31.443 31.700 -0.582 0.000 0.843 121 Y N -0.579 119.665 120.300 -0.095 0.000 2.756 121 Y HA 0.466 5.016 4.550 -0.000 0.000 0.300 121 Y C 1.947 177.821 175.900 -0.044 0.000 1.113 121 Y CA -0.086 57.969 58.100 -0.076 0.000 1.291 121 Y CB 0.183 38.592 38.460 -0.085 0.000 1.175 121 Y HN -0.028 nan 8.280 nan 0.000 0.534 122 G N -1.045 107.772 108.800 0.028 0.000 2.659 122 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.197 122 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.197 122 G C -0.270 174.637 174.900 0.012 0.000 1.099 122 G CA -0.230 44.883 45.100 0.020 0.000 0.759 122 G HN 0.311 nan 8.290 nan 0.000 0.715 123 D N 0.897 121.285 120.400 -0.020 0.000 2.264 123 D HA 0.359 4.999 4.640 -0.000 0.000 0.249 123 D C -1.564 174.738 176.300 0.004 0.000 1.070 123 D CA -2.142 51.850 54.000 -0.014 0.000 0.912 123 D CB 2.139 42.910 40.800 -0.048 0.000 1.193 123 D HN 0.071 nan 8.370 nan 0.000 0.427 124 P HA -0.069 nan 4.420 nan 0.000 0.227 124 P C 0.215 177.507 177.300 -0.014 0.000 1.161 124 P CA 0.596 63.711 63.100 0.024 0.000 0.788 124 P CB 0.266 31.984 31.700 0.029 0.000 0.822 125 N N -0.129 118.549 118.700 -0.036 0.000 2.331 125 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 125 N C 1.571 177.025 175.510 -0.094 0.000 1.019 125 N CA 0.706 53.713 53.050 -0.072 0.000 0.881 125 N CB -0.613 37.828 38.487 -0.078 0.000 0.972 125 N HN 0.102 nan 8.380 nan 0.000 0.435 126 I N -0.262 120.261 120.570 -0.079 0.000 2.480 126 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 126 I C 1.528 177.649 176.117 0.006 0.000 1.124 126 I CA 0.559 61.808 61.300 -0.085 0.000 1.444 126 I CB -0.067 37.829 38.000 -0.175 0.000 1.098 126 I HN 0.053 nan 8.210 nan 0.000 0.428 127 L N 0.182 121.432 121.223 0.046 0.000 2.201 127 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 127 L C 2.386 179.347 176.870 0.152 0.000 1.105 127 L CA 1.581 56.518 54.840 0.161 0.000 0.775 127 L CB -0.706 41.446 42.059 0.155 0.000 0.913 127 L HN 0.227 nan 8.230 nan 0.000 0.440 128 A N -1.482 121.372 122.820 0.057 0.000 2.123 128 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 128 A C 2.053 179.624 177.584 -0.020 0.000 1.152 128 A CA 0.899 52.964 52.037 0.047 0.000 0.728 128 A CB -0.179 18.820 19.000 -0.002 0.000 0.814 128 A HN 0.467 nan 8.150 nan 0.000 0.464 129 E N -2.357 117.779 120.200 -0.106 0.000 2.447 129 E HA 0.140 4.490 4.350 -0.000 0.000 0.204 129 E C 1.175 177.819 176.600 0.073 0.000 0.977 129 E CA -0.055 56.224 56.400 -0.201 0.000 0.950 129 E CB 0.104 29.600 29.700 -0.341 0.000 0.975 129 E HN 0.609 nan 8.360 nan 0.000 0.496 130 F N 1.051 120.998 119.950 -0.005 0.000 2.188 130 F HA 0.057 4.584 4.527 -0.000 0.000 0.289 130 F C 1.891 177.744 175.800 0.089 0.000 1.082 130 F CA 0.564 58.598 58.000 0.056 0.000 1.282 130 F CB 0.125 39.185 39.000 0.100 0.000 1.060 130 F HN -0.065 nan 8.300 nan 0.000 0.493 131 I N 0.399 121.046 120.570 0.128 0.000 2.439 131 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 131 I C 2.188 178.356 176.117 0.085 0.000 1.139 131 I CA 1.471 62.798 61.300 0.046 0.000 1.438 131 I CB -1.020 37.060 38.000 0.134 0.000 1.085 131 I HN 0.221 nan 8.210 nan 0.000 0.427 132 A N -0.134 122.772 122.820 0.143 0.000 2.119 132 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 132 A C 2.209 179.876 177.584 0.139 0.000 1.152 132 A CA 1.026 53.177 52.037 0.189 0.000 0.708 132 A CB -0.854 18.336 19.000 0.316 0.000 0.805 132 A HN 0.434 nan 8.150 nan 0.000 0.460 133 G N -1.068 107.774 108.800 0.071 0.000 2.623 133 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.214 133 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.214 133 G C 1.370 176.253 174.900 -0.028 0.000 1.138 133 G CA 0.463 45.581 45.100 0.030 0.000 0.794 133 G HN 0.598 nan 8.290 nan 0.000 0.535 134 Q N -0.489 119.275 119.800 -0.059 0.000 2.424 134 Q HA 0.239 4.579 4.340 -0.000 0.000 0.204 134 Q C 1.919 177.947 176.000 0.047 0.000 0.933 134 Q CA -0.031 55.740 55.803 -0.054 0.000 0.929 134 Q CB 0.138 28.808 28.738 -0.115 0.000 1.037 134 Q HN 0.278 nan 8.270 nan 0.000 0.511 135 L N 0.315 121.589 121.223 0.085 0.000 2.375 135 L HA -0.011 4.329 4.340 -0.000 0.000 0.215 135 L C 1.661 178.569 176.870 0.062 0.000 1.108 135 L CA 1.376 56.281 54.840 0.108 0.000 0.830 135 L CB -0.247 41.876 42.059 0.107 0.000 0.959 135 L HN 0.161 nan 8.230 nan 0.000 0.457 136 K N -0.136 120.287 120.400 0.040 0.000 2.167 136 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 136 K C 1.853 178.470 176.600 0.027 0.000 1.052 136 K CA 1.308 57.607 56.287 0.020 0.000 0.956 136 K CB 0.102 32.616 32.500 0.024 0.000 0.735 136 K HN 0.265 nan 8.250 nan 0.000 0.451 137 S N 0.347 116.064 115.700 0.029 0.000 2.575 137 S HA 0.151 4.621 4.470 -0.000 0.000 0.215 137 S C 0.100 174.724 174.600 0.041 0.000 0.966 137 S CA -0.412 57.803 58.200 0.026 0.000 0.911 137 S CB 0.114 63.319 63.200 0.007 0.000 0.780 137 S HN 0.126 nan 8.310 nan 0.000 0.514 138 R N 0.439 120.978 120.500 0.066 0.000 3.209 138 R HA -0.088 4.252 4.340 -0.000 0.000 0.252 138 R C -0.663 175.677 176.300 0.067 0.000 0.958 138 R CA 0.591 56.742 56.100 0.086 0.000 0.651 138 R CB -2.677 27.677 30.300 0.091 0.000 1.142 138 R HN 0.416 nan 8.270 nan 0.000 0.441 139 V N -0.381 119.574 119.914 0.069 0.000 3.109 139 V HA 0.377 4.497 4.120 -0.000 0.000 0.317 139 V C 0.940 177.087 176.094 0.088 0.000 1.074 139 V CA -0.724 61.609 62.300 0.054 0.000 1.033 139 V CB 1.990 33.826 31.823 0.022 0.000 1.111 139 V HN 0.381 nan 8.190 nan 0.000 0.458 140 S N 1.365 117.105 115.700 0.067 0.000 2.509 140 S HA 0.086 4.556 4.470 -0.000 0.000 0.287 140 S C 0.553 175.223 174.600 0.117 0.000 1.248 140 S CA -0.165 58.087 58.200 0.086 0.000 1.089 140 S CB -0.259 62.968 63.200 0.045 0.000 0.900 140 S HN 0.632 nan 8.310 nan 0.000 0.496 141 F N 5.126 125.086 119.950 0.016 0.000 2.026 141 F HA -0.168 4.359 4.527 -0.000 0.000 0.296 141 F C 2.430 178.244 175.800 0.023 0.000 1.133 141 F CA 1.739 59.754 58.000 0.025 0.000 1.188 141 F CB -0.261 38.762 39.000 0.039 0.000 0.968 141 F HN 0.644 nan 8.300 nan 0.000 0.476 142 R N -0.186 120.263 120.500 -0.084 0.000 2.241 142 R HA -0.108 4.232 4.340 -0.000 0.000 0.224 142 R C 1.607 177.815 176.300 -0.152 0.000 1.101 142 R CA 1.403 57.400 56.100 -0.173 0.000 0.995 142 R CB -0.473 29.819 30.300 -0.014 0.000 0.870 142 R HN 0.182 nan 8.270 nan 0.000 0.463 143 K N 0.780 121.119 120.400 -0.102 0.000 2.262 143 K HA 0.191 4.511 4.320 -0.000 0.000 0.200 143 K C 1.835 178.377 176.600 -0.095 0.000 1.049 143 K CA 1.035 57.277 56.287 -0.075 0.000 0.979 143 K CB 0.269 32.749 32.500 -0.034 0.000 0.773 143 K HN 0.280 nan 8.250 nan 0.000 0.474 144 A N 0.039 122.776 122.820 -0.138 0.000 2.072 144 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 144 A C 1.792 179.276 177.584 -0.167 0.000 1.156 144 A CA 0.791 52.749 52.037 -0.132 0.000 0.701 144 A CB -0.157 18.772 19.000 -0.119 0.000 0.816 144 A HN 0.068 nan 8.150 nan 0.000 0.458 145 M N -0.316 119.114 119.600 -0.283 0.000 2.287 145 M HA 0.038 4.518 4.480 -0.000 0.000 0.266 145 M C 1.604 177.813 176.300 -0.153 0.000 1.079 145 M CA 1.236 56.378 55.300 -0.263 0.000 1.146 145 M CB -0.819 31.528 32.600 -0.421 0.000 1.374 145 M HN 0.337 nan 8.290 nan 0.000 0.435 146 K N -0.145 120.171 120.400 -0.140 0.000 2.366 146 K HA -0.072 4.248 4.320 -0.000 0.000 0.198 146 K C 1.921 178.477 176.600 -0.074 0.000 1.044 146 K CA 0.615 56.840 56.287 -0.103 0.000 0.973 146 K CB 0.177 32.621 32.500 -0.092 0.000 0.767 146 K HN 0.218 nan 8.250 nan 0.000 0.475 147 K N 0.457 120.819 120.400 -0.062 0.000 2.262 147 K HA 0.064 4.384 4.320 -0.000 0.000 0.200 147 K C 1.738 178.323 176.600 -0.025 0.000 1.049 147 K CA 0.484 56.749 56.287 -0.038 0.000 0.979 147 K CB 0.228 32.718 32.500 -0.016 0.000 0.773 147 K HN 0.043 nan 8.250 nan 0.000 0.474 148 A N 0.833 123.650 122.820 -0.004 0.000 2.123 148 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 148 A C 1.750 179.340 177.584 0.010 0.000 1.152 148 A CA 0.505 52.567 52.037 0.041 0.000 0.728 148 A CB -0.132 18.918 19.000 0.083 0.000 0.814 148 A HN 0.161 nan 8.150 nan 0.000 0.464 149 I N -0.643 119.911 120.570 -0.027 0.000 2.339 149 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 149 I C 2.346 178.440 176.117 -0.039 0.000 1.096 149 I CA 1.507 62.786 61.300 -0.035 0.000 1.408 149 I CB -0.825 37.132 38.000 -0.071 0.000 1.092 149 I HN 0.337 nan 8.210 nan 0.000 0.423 150 E N 0.879 121.046 120.200 -0.056 0.000 2.158 150 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 150 E C 1.929 178.476 176.600 -0.088 0.000 0.982 150 E CA 0.619 56.981 56.400 -0.062 0.000 0.823 150 E CB -0.129 29.535 29.700 -0.061 0.000 0.766 150 E HN 0.135 nan 8.360 nan 0.000 0.468 151 L N 0.258 121.401 121.223 -0.134 0.000 2.362 151 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 151 L C 1.995 178.737 176.870 -0.215 0.000 1.134 151 L CA 1.908 56.588 54.840 -0.267 0.000 0.807 151 L CB -0.537 41.239 42.059 -0.472 0.000 0.927 151 L HN 0.330 nan 8.230 nan 0.000 0.447 152 T N -5.598 108.909 114.554 -0.078 0.000 3.040 152 T HA -0.016 4.334 4.350 -0.000 0.000 0.252 152 T C 1.696 176.399 174.700 0.006 0.000 1.064 152 T CA 0.520 62.627 62.100 0.011 0.000 1.110 152 T CB 0.014 68.919 68.868 0.061 0.000 0.921 152 T HN 0.072 nan 8.240 nan 0.000 0.480 153 E N 1.818 122.010 120.200 -0.013 0.000 2.208 153 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 153 E C 2.180 178.769 176.600 -0.018 0.000 0.988 153 E CA 0.949 57.344 56.400 -0.009 0.000 0.828 153 E CB -0.271 29.421 29.700 -0.014 0.000 0.763 153 E HN 0.622 nan 8.360 nan 0.000 0.478 154 Q N -1.052 118.727 119.800 -0.034 0.000 2.432 154 Q HA 0.185 4.525 4.340 -0.000 0.000 0.205 154 Q C 1.084 177.071 176.000 -0.022 0.000 0.945 154 Q CA 0.716 56.498 55.803 -0.035 0.000 0.924 154 Q CB 0.435 29.140 28.738 -0.055 0.000 1.016 154 Q HN 0.252 nan 8.270 nan 0.000 0.503 155 A N 0.876 123.690 122.820 -0.010 0.000 2.379 155 A HA 0.093 4.413 4.320 -0.000 0.000 0.236 155 A C -0.340 177.248 177.584 0.006 0.000 1.272 155 A CA 0.022 52.068 52.037 0.015 0.000 0.886 155 A CB 0.082 19.120 19.000 0.064 0.000 0.962 155 A HN 0.340 nan 8.150 nan 0.000 0.504 156 D N 0.085 120.482 120.400 -0.005 0.000 3.729 156 D HA -0.116 4.524 4.640 -0.000 0.000 0.242 156 D C 0.035 176.324 176.300 -0.019 0.000 1.091 156 D CA 1.346 55.338 54.000 -0.013 0.000 1.096 156 D CB -1.097 39.691 40.800 -0.019 0.000 0.901 156 D HN 0.629 nan 8.370 nan 0.000 0.416 157 T N -0.418 114.129 114.554 -0.012 0.000 2.906 157 T HA 0.571 4.920 4.350 -0.000 0.000 0.295 157 T C 0.825 175.520 174.700 -0.008 0.000 1.061 157 T CA -1.047 61.041 62.100 -0.019 0.000 1.000 157 T CB 1.923 70.803 68.868 0.021 0.000 1.103 157 T HN 0.125 nan 8.240 nan 0.000 0.486 158 K N 0.160 120.538 120.400 -0.037 0.000 2.393 158 K HA 0.438 4.758 4.320 -0.000 0.000 0.193 158 K C 0.767 177.521 176.600 0.256 0.000 1.026 158 K CA -0.010 56.309 56.287 0.053 0.000 1.064 158 K CB 0.496 32.955 32.500 -0.069 0.000 0.833 158 K HN 0.906 nan 8.250 nan 0.000 0.521 159 G N 0.943 109.900 108.800 0.262 0.000 2.473 159 G HA2 0.373 4.333 3.960 -0.000 0.000 0.298 159 G HA3 0.373 4.333 3.960 -0.000 0.000 0.298 159 G C -2.102 172.939 174.900 0.235 0.000 1.575 159 G CA -0.560 44.709 45.100 0.281 0.000 0.846 159 G HN -0.007 nan 8.290 nan 0.000 0.585 160 I N 0.427 121.087 120.570 0.150 0.000 2.775 160 I HA 0.658 4.828 4.170 -0.000 0.000 0.295 160 I C -1.660 174.511 176.117 0.089 0.000 1.287 160 I CA -0.653 60.735 61.300 0.147 0.000 1.029 160 I CB 2.307 40.374 38.000 0.111 0.000 1.282 160 I HN 0.718 nan 8.210 nan 0.000 0.426 161 Q N 6.950 126.841 119.800 0.151 0.000 2.289 161 Q HA 0.635 4.975 4.340 -0.000 0.000 0.270 161 Q C -2.033 174.095 176.000 0.214 0.000 1.038 161 Q CA -0.685 55.168 55.803 0.082 0.000 0.812 161 Q CB 2.648 31.378 28.738 -0.013 0.000 1.300 161 Q HN 0.583 nan 8.270 nan 0.000 0.427 162 I N 0.879 121.530 120.570 0.135 0.000 2.582 162 I HA 0.641 4.811 4.170 -0.000 0.000 0.292 162 I C -1.265 174.992 176.117 0.233 0.000 1.066 162 I CA -0.548 60.879 61.300 0.212 0.000 1.053 162 I CB 2.038 40.119 38.000 0.135 0.000 1.241 162 I HN 0.596 nan 8.210 nan 0.000 0.421 163 Q N 5.188 125.180 119.800 0.321 0.000 2.386 163 Q HA 0.800 5.140 4.340 -0.000 0.000 0.274 163 Q C -1.228 174.966 176.000 0.324 0.000 1.011 163 Q CA -0.870 55.136 55.803 0.338 0.000 0.867 163 Q CB 2.135 31.104 28.738 0.385 0.000 1.409 163 Q HN 0.868 nan 8.270 nan 0.000 0.395 164 I N -0.953 119.807 120.570 0.317 0.000 3.654 164 I HA 1.011 5.181 4.170 -0.000 0.000 0.278 164 I C -0.314 175.916 176.117 0.188 0.000 1.193 164 I CA -0.942 60.512 61.300 0.257 0.000 1.087 164 I CB 1.142 39.302 38.000 0.268 0.000 1.372 164 I HN 0.795 nan 8.210 nan 0.000 0.507 165 A N 0.343 123.238 122.820 0.125 0.000 3.804 165 A HA 0.863 5.183 4.320 -0.000 0.000 0.174 165 A C 0.655 178.269 177.584 0.050 0.000 1.510 165 A CA -0.043 52.046 52.037 0.087 0.000 1.542 165 A CB -0.870 18.173 19.000 0.072 0.000 1.611 165 A HN 0.960 nan 8.150 nan 0.000 0.626 166 G N -2.186 106.632 108.800 0.030 0.000 2.531 166 G HA2 0.484 4.444 3.960 -0.000 0.000 0.281 166 G HA3 0.484 4.444 3.960 -0.000 0.000 0.281 166 G C -0.392 174.506 174.900 -0.003 0.000 1.382 166 G CA -0.512 44.596 45.100 0.013 0.000 1.045 166 G HN 0.712 nan 8.290 nan 0.000 0.533 167 R N -1.296 119.208 120.500 0.007 0.000 3.267 167 R HA -0.152 4.188 4.340 -0.000 0.000 0.254 167 R C -0.332 175.986 176.300 0.030 0.000 0.993 167 R CA 0.331 56.456 56.100 0.042 0.000 0.670 167 R CB -1.990 28.372 30.300 0.103 0.000 1.125 167 R HN 0.460 nan 8.270 nan 0.000 0.434 168 I N 0.845 121.369 120.570 -0.076 0.000 2.472 168 I HA 0.009 4.179 4.170 -0.000 0.000 0.290 168 I C 1.367 177.385 176.117 -0.165 0.000 1.016 168 I CA 0.528 61.719 61.300 -0.182 0.000 1.348 168 I CB 0.980 38.833 38.000 -0.246 0.000 1.417 168 I HN 0.360 nan 8.210 nan 0.000 0.521 169 D N 3.174 123.459 120.400 -0.192 0.000 2.913 169 D HA -0.246 4.394 4.640 -0.000 0.000 0.228 169 D C 0.767 176.819 176.300 -0.413 0.000 1.180 169 D CA 1.041 54.897 54.000 -0.241 0.000 0.761 169 D CB -1.474 39.264 40.800 -0.104 0.000 1.085 169 D HN 1.206 nan 8.370 nan 0.000 0.420 170 G N -1.123 107.300 108.800 -0.628 0.000 2.132 170 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.228 170 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.228 170 G C 0.107 174.856 174.900 -0.252 0.000 1.000 170 G CA 0.103 44.847 45.100 -0.594 0.000 0.693 170 G HN 0.663 nan 8.290 nan 0.000 0.515 171 K N -0.014 120.287 120.400 -0.166 0.000 2.185 171 K HA 0.368 4.688 4.320 -0.000 0.000 0.271 171 K C 1.069 177.639 176.600 -0.049 0.000 1.013 171 K CA -0.575 55.661 56.287 -0.086 0.000 0.943 171 K CB 0.873 33.337 32.500 -0.060 0.000 0.998 171 K HN 0.079 nan 8.250 nan 0.000 0.468 172 E N 1.277 121.457 120.200 -0.033 0.000 2.107 172 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 172 E C 0.478 177.074 176.600 -0.006 0.000 0.982 172 E CA 1.015 57.406 56.400 -0.015 0.000 0.809 172 E CB -0.030 29.662 29.700 -0.013 0.000 0.756 172 E HN 0.396 nan 8.360 nan 0.000 0.459 173 I N 0.952 121.517 120.570 -0.008 0.000 2.396 173 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 173 I C 0.150 176.267 176.117 0.000 0.000 0.999 173 I CA -0.493 60.806 61.300 -0.001 0.000 1.310 173 I CB 1.539 39.538 38.000 -0.001 0.000 1.404 173 I HN -0.183 nan 8.210 nan 0.000 0.496 174 A N 7.191 130.015 122.820 0.006 0.000 2.354 174 A HA 0.658 4.978 4.320 -0.000 0.000 0.281 174 A C 0.310 177.902 177.584 0.015 0.000 1.174 174 A CA -0.456 51.587 52.037 0.010 0.000 0.828 174 A CB 0.051 19.060 19.000 0.014 0.000 1.099 174 A HN 0.840 nan 8.150 nan 0.000 0.516 175 R N 1.984 122.494 120.500 0.018 0.000 3.055 175 R HA 0.902 5.242 4.340 -0.000 0.000 0.231 175 R C -0.890 175.441 176.300 0.052 0.000 1.443 175 R CA -0.804 55.316 56.100 0.033 0.000 1.063 175 R CB 1.151 31.473 30.300 0.036 0.000 1.514 175 R HN 0.545 nan 8.270 nan 0.000 0.510 176 I N -0.199 120.418 120.570 0.078 0.000 2.722 176 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 176 I C -1.606 174.616 176.117 0.175 0.000 1.161 176 I CA -0.860 60.511 61.300 0.118 0.000 1.032 176 I CB 2.535 40.590 38.000 0.092 0.000 1.244 176 I HN 0.786 nan 8.210 nan 0.000 0.421 177 E N 5.857 126.209 120.200 0.253 0.000 2.199 177 E HA 0.455 4.805 4.350 -0.000 0.000 0.269 177 E C -2.196 174.610 176.600 0.343 0.000 0.899 177 E CA -0.339 56.240 56.400 0.299 0.000 0.772 177 E CB 1.533 31.483 29.700 0.417 0.000 1.155 177 E HN 0.483 nan 8.360 nan 0.000 0.408 178 W N 6.156 127.497 121.300 0.069 0.000 3.036 178 W HA 0.558 5.218 4.660 -0.000 0.000 0.337 178 W C -2.027 174.497 176.519 0.007 0.000 1.055 178 W CA -0.485 56.880 57.345 0.034 0.000 1.248 178 W CB 0.759 30.227 29.460 0.013 0.000 1.335 178 W HN 0.431 nan 8.180 nan 0.000 0.446 179 I N 6.300 126.577 120.570 -0.489 0.000 2.533 179 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 179 I C -0.244 175.436 176.117 -0.727 0.000 1.056 179 I CA -0.836 60.121 61.300 -0.571 0.000 1.057 179 I CB 2.151 39.986 38.000 -0.275 0.000 1.240 179 I HN 0.431 nan 8.210 nan 0.000 0.423 180 R N 4.121 124.145 120.500 -0.792 0.000 2.698 180 R HA 0.642 4.982 4.340 -0.000 0.000 0.275 180 R C -1.536 174.574 176.300 -0.316 0.000 1.001 180 R CA -0.646 55.127 56.100 -0.545 0.000 0.896 180 R CB 2.299 32.205 30.300 -0.657 0.000 1.218 180 R HN 0.727 nan 8.270 nan 0.000 0.462 181 E N 1.681 121.777 120.200 -0.173 0.000 2.308 181 E HA 0.474 4.824 4.350 -0.000 0.000 0.275 181 E C -0.529 176.050 176.600 -0.037 0.000 0.890 181 E CA 0.067 56.408 56.400 -0.098 0.000 0.754 181 E CB 1.761 31.414 29.700 -0.078 0.000 1.207 181 E HN 0.873 nan 8.360 nan 0.000 0.426 182 G N 3.374 112.164 108.800 -0.017 0.000 2.488 182 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 182 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 182 G C -0.872 174.041 174.900 0.021 0.000 1.209 182 G CA 0.001 45.115 45.100 0.024 0.000 0.929 182 G HN 0.734 nan 8.290 nan 0.000 0.578 183 R N -1.464 119.068 120.500 0.053 0.000 2.575 183 R HA 0.702 5.042 4.340 -0.000 0.000 0.293 183 R C -1.348 174.886 176.300 -0.110 0.000 0.983 183 R CA -0.961 55.128 56.100 -0.018 0.000 0.887 183 R CB 2.280 32.567 30.300 -0.021 0.000 1.184 183 R HN 0.830 nan 8.270 nan 0.000 0.445 184 V N 3.397 123.201 119.914 -0.182 0.000 2.340 184 V HA 0.333 4.453 4.120 -0.000 0.000 0.277 184 V C -2.311 173.599 176.094 -0.305 0.000 1.017 184 V CA -1.718 60.423 62.300 -0.265 0.000 0.820 184 V CB 1.416 33.199 31.823 -0.067 0.000 1.028 184 V HN 0.774 nan 8.190 nan 0.000 0.436 185 P HA 0.318 nan 4.420 nan 0.000 0.273 185 P C 0.934 178.146 177.300 -0.146 0.000 1.428 185 P CA -0.159 62.769 63.100 -0.286 0.000 0.995 185 P CB 0.594 32.095 31.700 -0.331 0.000 1.286 186 L N 1.556 122.715 121.223 -0.108 0.000 2.201 186 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 186 L C 2.297 179.122 176.870 -0.074 0.000 1.105 186 L CA 1.232 56.055 54.840 -0.029 0.000 0.775 186 L CB -0.539 41.443 42.059 -0.129 0.000 0.913 186 L HN 0.312 nan 8.230 nan 0.000 0.440 187 Q N -0.237 119.492 119.800 -0.118 0.000 2.134 187 Q HA -0.010 4.330 4.340 -0.000 0.000 0.195 187 Q C 1.254 177.197 176.000 -0.095 0.000 0.958 187 Q CA 0.596 56.289 55.803 -0.183 0.000 0.840 187 Q CB 0.272 28.938 28.738 -0.121 0.000 0.918 187 Q HN 0.255 nan 8.270 nan 0.000 0.467 188 T N -0.290 114.277 114.554 0.022 0.000 2.932 188 T HA 0.013 4.363 4.350 -0.000 0.000 0.312 188 T C 1.007 175.862 174.700 0.258 0.000 1.071 188 T CA 0.057 62.237 62.100 0.134 0.000 1.128 188 T CB 0.257 69.174 68.868 0.082 0.000 0.984 188 T HN 0.400 nan 8.240 nan 0.000 0.549 189 I N 3.115 123.860 120.570 0.292 0.000 3.030 189 I HA 0.138 4.308 4.170 -0.000 0.000 0.270 189 I C 1.744 177.957 176.117 0.161 0.000 1.211 189 I CA 0.272 61.724 61.300 0.253 0.000 1.479 189 I CB -0.002 38.064 38.000 0.109 0.000 1.105 189 I HN 0.661 nan 8.210 nan 0.000 0.447 190 R N 0.388 120.976 120.500 0.146 0.000 4.031 190 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 190 R C 0.478 176.894 176.300 0.193 0.000 1.668 190 R CA 0.509 56.689 56.100 0.133 0.000 1.432 190 R CB 0.078 30.440 30.300 0.103 0.000 1.374 190 R HN 0.126 nan 8.270 nan 0.000 0.681 191 A N 1.809 124.772 122.820 0.238 0.000 2.340 191 A HA 0.058 4.378 4.320 -0.000 0.000 0.213 191 A C 0.340 178.150 177.584 0.377 0.000 1.299 191 A CA -0.182 52.094 52.037 0.400 0.000 0.994 191 A CB 0.113 19.303 19.000 0.316 0.000 1.132 191 A HN 0.555 nan 8.150 nan 0.000 0.519 192 K N 0.586 121.125 120.400 0.232 0.000 3.356 192 K HA -0.194 4.126 4.320 -0.000 0.000 0.270 192 K C -0.868 175.849 176.600 0.195 0.000 0.901 192 K CA 0.944 57.332 56.287 0.168 0.000 0.688 192 K CB -2.378 30.180 32.500 0.096 0.000 1.460 192 K HN 0.486 nan 8.250 nan 0.000 0.458 193 I N 2.460 123.180 120.570 0.250 0.000 2.371 193 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 193 I C 0.375 176.596 176.117 0.175 0.000 1.028 193 I CA -0.702 60.758 61.300 0.267 0.000 1.345 193 I CB 0.705 38.911 38.000 0.343 0.000 1.407 193 I HN 0.291 nan 8.210 nan 0.000 0.501 194 D N 5.320 125.816 120.400 0.162 0.000 2.193 194 D HA 0.408 5.047 4.640 -0.000 0.000 0.249 194 D C -0.834 175.548 176.300 0.138 0.000 1.034 194 D CA -0.430 53.652 54.000 0.136 0.000 0.902 194 D CB 1.251 42.126 40.800 0.125 0.000 1.182 194 D HN 0.388 nan 8.370 nan 0.000 0.436 195 Y N 0.074 120.348 120.300 -0.043 0.000 2.598 195 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 195 Y C -1.321 174.576 175.900 -0.006 0.000 1.038 195 Y CA -1.388 56.643 58.100 -0.114 0.000 1.100 195 Y CB 1.938 40.247 38.460 -0.252 0.000 1.281 195 Y HN 0.864 nan 8.280 nan 0.000 0.488 196 C N 3.199 121.953 119.300 -0.910 0.000 3.241 196 C HA 0.903 5.363 4.460 -0.000 0.000 0.348 196 C C -1.719 172.757 174.990 -0.856 0.000 1.180 196 C CA -0.025 58.615 59.018 -0.629 0.000 1.273 196 C CB 0.531 28.137 27.740 -0.224 0.000 1.620 196 C HN 1.191 nan 8.230 nan 0.000 0.510 197 A N 3.529 126.115 122.820 -0.390 0.000 2.381 197 A HA 0.787 5.107 4.320 -0.000 0.000 0.299 197 A C -1.758 175.886 177.584 0.100 0.000 1.049 197 A CA -0.278 51.674 52.037 -0.141 0.000 0.715 197 A CB 0.962 19.944 19.000 -0.031 0.000 1.222 197 A HN 1.184 nan 8.150 nan 0.000 0.428 198 Y N 0.826 121.110 120.300 -0.027 0.000 2.512 198 Y HA 0.647 5.197 4.550 -0.000 0.000 0.348 198 Y C 0.273 176.187 175.900 0.024 0.000 0.990 198 Y CA -0.320 57.784 58.100 0.006 0.000 1.033 198 Y CB 2.225 40.693 38.460 0.013 0.000 1.259 198 Y HN 0.713 nan 8.280 nan 0.000 0.461 199 T N 3.771 118.023 114.554 -0.503 0.000 2.902 199 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 199 T C -1.339 173.093 174.700 -0.446 0.000 1.009 199 T CA -0.410 61.473 62.100 -0.361 0.000 1.051 199 T CB 0.654 69.362 68.868 -0.265 0.000 0.999 199 T HN 0.424 nan 8.240 nan 0.000 0.474 200 V N 5.751 125.541 119.914 -0.206 0.000 2.732 200 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 200 V C 1.365 177.366 176.094 -0.155 0.000 1.053 200 V CA -0.851 61.365 62.300 -0.141 0.000 0.957 200 V CB 1.697 33.480 31.823 -0.067 0.000 1.018 200 V HN 1.014 nan 8.190 nan 0.000 0.452 201 R N 1.809 122.230 120.500 -0.131 0.000 2.065 201 R HA 0.064 4.404 4.340 -0.000 0.000 0.224 201 R C 0.419 176.609 176.300 -0.183 0.000 1.161 201 R CA 0.854 56.876 56.100 -0.130 0.000 0.923 201 R CB -0.999 29.248 30.300 -0.089 0.000 0.822 201 R HN 0.875 nan 8.270 nan 0.000 0.437 202 T N -0.946 113.471 114.554 -0.229 0.000 0.543 202 T HA -0.203 4.147 4.350 -0.000 0.000 0.774 202 T C 0.519 175.012 174.700 -0.345 0.000 0.992 202 T CA 0.670 62.527 62.100 -0.406 0.000 4.076 202 T CB -0.596 67.792 68.868 -0.800 0.000 2.302 202 T HN 0.486 nan 8.240 nan 0.000 0.398 203 I N 2.762 123.177 120.570 -0.258 0.000 2.928 203 I HA 0.003 4.173 4.170 -0.000 0.000 0.266 203 I C 1.858 177.960 176.117 -0.025 0.000 1.234 203 I CA 0.876 62.121 61.300 -0.092 0.000 1.483 203 I CB -0.031 37.971 38.000 0.003 0.000 1.097 203 I HN 0.881 nan 8.210 nan 0.000 0.455 204 Y N -1.012 119.276 120.300 -0.020 0.000 2.503 204 Y HA 0.579 5.129 4.550 -0.000 0.000 0.277 204 Y C 1.117 177.002 175.900 -0.024 0.000 1.102 204 Y CA 0.281 58.368 58.100 -0.022 0.000 1.261 204 Y CB -0.611 37.835 38.460 -0.025 0.000 1.096 204 Y HN -0.030 nan 8.280 nan 0.000 0.546 205 G N -0.003 108.695 108.800 -0.171 0.000 2.562 205 G HA2 0.428 4.388 3.960 -0.000 0.000 0.190 205 G HA3 0.428 4.388 3.960 -0.000 0.000 0.190 205 G C -1.840 172.956 174.900 -0.174 0.000 1.196 205 G CA -0.010 45.037 45.100 -0.089 0.000 0.986 205 G HN 0.284 nan 8.290 nan 0.000 0.512 206 V N 0.588 120.436 119.914 -0.110 0.000 2.777 206 V HA 0.687 4.807 4.120 -0.000 0.000 0.306 206 V C -1.386 174.668 176.094 -0.067 0.000 1.112 206 V CA -0.763 61.472 62.300 -0.108 0.000 0.917 206 V CB 1.612 33.386 31.823 -0.081 0.000 1.018 206 V HN 0.692 nan 8.190 nan 0.000 0.426 207 L N 4.717 125.899 121.223 -0.069 0.000 2.331 207 L HA 0.931 5.271 4.340 -0.000 0.000 0.268 207 L C 0.598 177.470 176.870 0.004 0.000 1.015 207 L CA -0.190 54.635 54.840 -0.024 0.000 0.807 207 L CB 1.611 43.656 42.059 -0.023 0.000 1.293 207 L HN 0.874 nan 8.230 nan 0.000 0.451 208 G N 1.113 109.944 108.800 0.052 0.000 2.575 208 G HA2 0.463 4.423 3.960 -0.000 0.000 0.279 208 G HA3 0.463 4.423 3.960 -0.000 0.000 0.279 208 G C -1.512 173.472 174.900 0.140 0.000 1.460 208 G CA -0.163 44.986 45.100 0.080 0.000 1.214 208 G HN 0.339 nan 8.290 nan 0.000 0.582 209 I N 0.961 121.628 120.570 0.161 0.000 2.428 209 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 209 I C -0.207 176.018 176.117 0.181 0.000 1.019 209 I CA -0.658 60.762 61.300 0.200 0.000 1.351 209 I CB 0.913 39.041 38.000 0.214 0.000 1.412 209 I HN 0.264 nan 8.210 nan 0.000 0.513 210 K N 8.181 128.733 120.400 0.252 0.000 2.413 210 K HA 0.526 4.846 4.320 -0.000 0.000 0.257 210 K C -1.332 175.472 176.600 0.341 0.000 0.946 210 K CA -0.682 55.788 56.287 0.305 0.000 0.823 210 K CB 1.530 34.350 32.500 0.533 0.000 1.109 210 K HN 0.435 nan 8.250 nan 0.000 0.427 211 I N 2.387 123.046 120.570 0.149 0.000 2.377 211 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 211 I C -0.921 175.341 176.117 0.242 0.000 0.987 211 I CA -0.728 60.703 61.300 0.219 0.000 1.185 211 I CB 0.938 38.992 38.000 0.089 0.000 1.341 211 I HN 0.575 nan 8.210 nan 0.000 0.455 212 W N 6.951 128.373 121.300 0.205 0.000 2.521 212 W HA 0.555 5.215 4.660 -0.000 0.000 0.310 212 W C -0.517 176.110 176.519 0.180 0.000 1.000 212 W CA -0.293 57.180 57.345 0.212 0.000 1.353 212 W CB 1.015 30.591 29.460 0.194 0.000 1.276 212 W HN 0.188 nan 8.180 nan 0.000 0.417 213 I N 4.099 124.878 120.570 0.347 0.000 2.354 213 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 213 I C -0.614 175.691 176.117 0.312 0.000 1.007 213 I CA -1.032 60.434 61.300 0.276 0.000 1.167 213 I CB 0.833 38.940 38.000 0.177 0.000 1.320 213 I HN 0.118 nan 8.210 nan 0.000 0.458 214 F N 7.952 127.992 119.950 0.150 0.000 2.404 214 F HA 0.436 4.963 4.527 -0.000 0.000 0.358 214 F C 0.311 176.163 175.800 0.086 0.000 1.120 214 F CA -0.396 57.678 58.000 0.123 0.000 1.144 214 F CB 0.717 39.788 39.000 0.117 0.000 1.133 214 F HN 0.454 nan 8.300 nan 0.000 0.495 215 M N 3.736 123.154 119.600 -0.303 0.000 1.849 215 M HA 0.338 4.818 4.480 -0.000 0.000 0.165 215 M C 1.126 177.030 176.300 -0.661 0.000 1.445 215 M CA 0.402 55.490 55.300 -0.353 0.000 1.213 215 M CB -0.674 31.841 32.600 -0.141 0.000 0.818 215 M HN 0.592 nan 8.290 nan 0.000 0.502 216 G N -0.238 108.317 108.800 -0.408 0.000 2.521 216 G HA2 0.442 4.402 3.960 -0.000 0.000 0.323 216 G HA3 0.442 4.402 3.960 -0.000 0.000 0.323 216 G C -1.304 173.471 174.900 -0.209 0.000 1.211 216 G CA -0.425 44.478 45.100 -0.329 0.000 0.979 216 G HN 0.473 nan 8.290 nan 0.000 0.490 217 E N 0.000 120.172 120.200 -0.046 0.000 2.725 217 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 217 E CA 0.000 56.477 56.400 0.128 0.000 0.976 217 E CB 0.000 29.820 29.700 0.199 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440