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 3lcm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKILIVYTHP NPTSFNAEIL KQVQTNLSKE HTVSTLDLYA EHFDPVLQFN DATA SEQUENCE ETHKRRDLAK VAEMEKYRDL VTWADHLIFI FPIWWSGMPA ILKGFIDRVF DATA SEQUENCE VADFAYSYKK VGLEGHLQGK SAWIITTHNT PSFAMPFVQD YGKVLKKQIL DATA SEQUENCE KPCAISPVKL TELTSIEKIS DDERQKLLHK VAQITRNILE HHHHHH 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 0.000 176.219 176.300 -0.135 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 K N 1.539 121.733 120.400 -0.343 0.000 2.276 2 K HA 0.710 5.029 4.320 -0.001 0.000 0.285 2 K C -1.133 175.173 176.600 -0.489 0.000 1.062 2 K CA -0.101 55.802 56.287 -0.640 0.000 0.918 2 K CB 1.033 32.621 32.500 -1.521 0.000 1.055 2 K HN 0.458 nan 8.250 nan 0.000 0.477 3 I N 4.406 124.876 120.570 -0.168 0.000 2.362 3 I HA 0.201 4.370 4.170 -0.001 0.000 0.289 3 I C -0.967 175.314 176.117 0.272 0.000 0.994 3 I CA -1.090 60.231 61.300 0.035 0.000 1.158 3 I CB 1.298 39.316 38.000 0.030 0.000 1.315 3 I HN 0.331 nan 8.210 nan 0.000 0.451 4 L N 8.671 130.035 121.223 0.236 0.000 2.276 4 L HA 0.547 4.887 4.340 -0.001 0.000 0.286 4 L C -0.591 176.291 176.870 0.021 0.000 1.024 4 L CA -0.053 54.935 54.840 0.247 0.000 0.826 4 L CB 0.773 43.010 42.059 0.295 0.000 1.211 4 L HN 0.391 nan 8.230 nan 0.000 0.422 5 I N 6.181 126.752 120.570 0.003 0.000 2.301 5 I HA 0.242 4.412 4.170 -0.001 0.000 0.292 5 I C -0.411 175.620 176.117 -0.143 0.000 1.046 5 I CA -0.731 60.521 61.300 -0.080 0.000 1.282 5 I CB 1.250 39.233 38.000 -0.029 0.000 1.409 5 I HN 0.254 nan 8.210 nan 0.000 0.484 6 V N 7.615 127.345 119.914 -0.306 0.000 2.353 6 V HA 0.116 4.236 4.120 -0.001 0.000 0.264 6 V C -0.463 175.548 176.094 -0.138 0.000 1.049 6 V CA -0.526 61.563 62.300 -0.352 0.000 0.896 6 V CB 0.280 31.704 31.823 -0.665 0.000 1.025 6 V HN 0.480 nan 8.190 nan 0.000 0.475 7 Y N 4.029 124.218 120.300 -0.184 0.000 2.331 7 Y HA 0.614 5.164 4.550 -0.000 0.000 0.338 7 Y C 0.215 176.088 175.900 -0.046 0.000 0.992 7 Y CA -0.473 57.573 58.100 -0.090 0.000 1.121 7 Y CB 1.824 40.238 38.460 -0.078 0.000 1.184 7 Y HN 0.546 nan 8.280 nan 0.000 0.469 8 T N 7.097 121.295 114.554 -0.593 0.000 2.991 8 T HA 0.266 4.616 4.350 -0.001 0.000 0.347 8 T C -1.659 172.700 174.700 -0.567 0.000 1.122 8 T CA -0.448 61.375 62.100 -0.461 0.000 1.062 8 T CB -0.256 68.459 68.868 -0.256 0.000 1.043 8 T HN 0.673 nan 8.240 nan 0.000 0.491 9 H N 3.577 122.156 119.070 -0.818 0.000 3.123 9 H HA 0.239 4.794 4.556 -0.001 0.000 0.346 9 H C -2.554 172.310 175.328 -0.773 0.000 1.138 9 H CA -1.478 54.187 56.048 -0.639 0.000 1.273 9 H CB 3.009 32.535 29.762 -0.393 0.000 1.926 9 H HN 0.166 nan 8.280 nan 0.000 0.524 10 P HA -0.061 nan 4.420 nan 0.000 0.229 10 P C 0.177 177.408 177.300 -0.115 0.000 1.160 10 P CA 0.523 63.091 63.100 -0.887 0.000 0.777 10 P CB 0.646 31.932 31.700 -0.691 0.000 0.814 11 N N 0.518 119.381 118.700 0.273 0.000 2.476 11 N HA 0.218 4.957 4.740 -0.001 0.000 0.257 11 N C -2.120 173.478 175.510 0.147 0.000 0.970 11 N CA -2.602 50.578 53.050 0.217 0.000 0.938 11 N CB 1.336 39.979 38.487 0.260 0.000 1.144 11 N HN -0.241 nan 8.380 nan 0.000 0.500 12 P HA -0.004 nan 4.420 nan 0.000 0.230 12 P C 0.375 177.681 177.300 0.010 0.000 1.158 12 P CA 1.090 64.229 63.100 0.065 0.000 0.769 12 P CB 0.174 31.906 31.700 0.054 0.000 0.807 13 T N -4.569 109.992 114.554 0.012 0.000 3.176 13 T HA 0.215 4.564 4.350 -0.001 0.000 0.263 13 T C 0.661 175.347 174.700 -0.022 0.000 1.021 13 T CA -0.443 61.654 62.100 -0.005 0.000 0.905 13 T CB -0.744 68.131 68.868 0.013 0.000 1.057 13 T HN 0.057 nan 8.240 nan 0.000 0.558 14 S N 0.340 115.988 115.700 -0.086 0.000 2.608 14 S HA 0.386 4.856 4.470 -0.001 0.000 0.261 14 S C 0.782 175.328 174.600 -0.090 0.000 1.314 14 S CA -0.803 57.293 58.200 -0.173 0.000 0.992 14 S CB 0.314 63.079 63.200 -0.725 0.000 0.935 14 S HN 0.159 nan 8.310 nan 0.000 0.564 15 F N 1.699 121.546 119.950 -0.172 0.000 2.134 15 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 15 F C 2.194 177.918 175.800 -0.126 0.000 1.097 15 F CA 1.764 59.692 58.000 -0.120 0.000 1.264 15 F CB -0.741 38.206 39.000 -0.089 0.000 1.001 15 F HN 0.666 nan 8.300 nan 0.000 0.479 16 N N 0.472 119.079 118.700 -0.155 0.000 2.137 16 N HA -0.230 4.510 4.740 -0.001 0.000 0.190 16 N C 2.010 177.474 175.510 -0.077 0.000 1.017 16 N CA 1.352 54.324 53.050 -0.130 0.000 0.859 16 N CB -0.418 38.047 38.487 -0.036 0.000 1.002 16 N HN 0.408 nan 8.380 nan 0.000 0.428 17 A N 1.173 123.930 122.820 -0.105 0.000 1.940 17 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 17 A C 2.138 179.565 177.584 -0.262 0.000 1.176 17 A CA 1.605 53.530 52.037 -0.185 0.000 0.631 17 A CB -0.448 18.481 19.000 -0.118 0.000 0.814 17 A HN 0.246 nan 8.150 nan 0.000 0.446 18 E N 0.200 120.229 120.200 -0.285 0.000 2.152 18 E HA -0.075 4.275 4.350 -0.001 0.000 0.192 18 E C 1.654 178.037 176.600 -0.362 0.000 0.983 18 E CA 1.052 57.268 56.400 -0.307 0.000 0.818 18 E CB -0.408 29.099 29.700 -0.322 0.000 0.758 18 E HN 0.652 nan 8.360 nan 0.000 0.467 19 I N 0.130 120.418 120.570 -0.470 0.000 2.286 19 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 19 I C 2.219 178.191 176.117 -0.241 0.000 1.115 19 I CA 0.648 61.727 61.300 -0.367 0.000 1.392 19 I CB -0.283 37.497 38.000 -0.367 0.000 1.065 19 I HN 0.212 nan 8.210 nan 0.000 0.418 20 L N 1.113 122.183 121.223 -0.255 0.000 2.046 20 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 20 L C 2.622 179.370 176.870 -0.203 0.000 1.077 20 L CA 1.932 56.612 54.840 -0.267 0.000 0.747 20 L CB -0.723 41.019 42.059 -0.529 0.000 0.896 20 L HN 0.016 nan 8.230 nan 0.000 0.432 21 K N -1.168 119.111 120.400 -0.200 0.000 2.026 21 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 21 K C 2.172 178.727 176.600 -0.074 0.000 1.048 21 K CA 1.667 57.876 56.287 -0.130 0.000 0.929 21 K CB -0.508 31.918 32.500 -0.123 0.000 0.713 21 K HN 0.627 nan 8.250 nan 0.000 0.439 22 Q N 0.128 119.879 119.800 -0.081 0.000 2.084 22 Q HA -0.068 4.272 4.340 -0.001 0.000 0.202 22 Q C 2.327 178.344 176.000 0.028 0.000 0.978 22 Q CA 1.857 57.648 55.803 -0.021 0.000 0.844 22 Q CB -0.808 27.912 28.738 -0.030 0.000 0.898 22 Q HN 0.408 nan 8.270 nan 0.000 0.426 23 V N 1.442 121.362 119.914 0.010 0.000 2.237 23 V HA -0.297 3.822 4.120 -0.001 0.000 0.245 23 V C 2.450 178.592 176.094 0.081 0.000 1.046 23 V CA 2.009 64.356 62.300 0.079 0.000 1.007 23 V CB -0.692 31.148 31.823 0.028 0.000 0.638 23 V HN 0.389 nan 8.190 nan 0.000 0.445 24 Q N 0.160 119.973 119.800 0.022 0.000 2.077 24 Q HA -0.246 4.094 4.340 -0.001 0.000 0.206 24 Q C 2.357 178.391 176.000 0.055 0.000 0.989 24 Q CA 2.464 58.284 55.803 0.029 0.000 0.853 24 Q CB -0.545 28.179 28.738 -0.022 0.000 0.907 24 Q HN 0.852 nan 8.270 nan 0.000 0.418 25 T N -1.648 112.932 114.554 0.044 0.000 2.995 25 T HA -0.038 4.311 4.350 -0.001 0.000 0.269 25 T C 1.334 176.099 174.700 0.108 0.000 1.091 25 T CA 1.017 63.153 62.100 0.059 0.000 1.128 25 T CB -0.025 68.865 68.868 0.035 0.000 0.891 25 T HN 0.156 nan 8.240 nan 0.000 0.492 26 N N 0.433 119.214 118.700 0.134 0.000 2.236 26 N HA 0.271 5.011 4.740 -0.001 0.000 0.196 26 N C -0.027 175.682 175.510 0.331 0.000 1.114 26 N CA -0.076 53.096 53.050 0.203 0.000 0.859 26 N CB 0.410 38.980 38.487 0.138 0.000 0.982 26 N HN 0.426 nan 8.380 nan 0.000 0.493 27 L N 1.296 122.666 121.223 0.246 0.000 2.416 27 L HA 0.064 4.403 4.340 -0.001 0.000 0.272 27 L C 1.097 178.052 176.870 0.143 0.000 1.161 27 L CA -0.047 54.948 54.840 0.259 0.000 0.845 27 L CB 0.840 43.036 42.059 0.228 0.000 1.119 27 L HN -0.029 nan 8.230 nan 0.000 0.464 28 S N 2.190 117.899 115.700 0.014 0.000 2.552 28 S HA -0.024 4.446 4.470 -0.001 0.000 0.289 28 S C 1.204 175.646 174.600 -0.264 0.000 1.304 28 S CA -0.469 57.475 58.200 -0.427 0.000 1.063 28 S CB 0.460 63.327 63.200 -0.555 0.000 0.848 28 S HN 0.500 nan 8.310 nan 0.000 0.499 29 K N 3.580 123.847 120.400 -0.221 0.000 2.442 29 K HA -0.050 4.269 4.320 -0.001 0.000 0.198 29 K C 1.518 178.014 176.600 -0.174 0.000 1.044 29 K CA 1.005 57.225 56.287 -0.111 0.000 0.948 29 K CB -0.126 32.353 32.500 -0.034 0.000 0.762 29 K HN 0.723 nan 8.250 nan 0.000 0.472 30 E N -0.159 119.823 120.200 -0.363 0.000 2.285 30 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 30 E C 0.156 176.585 176.600 -0.284 0.000 0.997 30 E CA 0.323 56.478 56.400 -0.410 0.000 0.845 30 E CB 0.114 29.447 29.700 -0.611 0.000 0.782 30 E HN 0.345 nan 8.360 nan 0.000 0.491 31 H N 0.407 119.406 119.070 -0.118 0.000 2.607 31 H HA 0.147 4.704 4.556 0.000 0.000 0.367 31 H C -0.057 175.266 175.328 -0.009 0.000 1.181 31 H CA 0.292 56.296 56.048 -0.074 0.000 1.402 31 H CB 0.874 30.608 29.762 -0.047 0.000 1.474 31 H HN -0.168 nan 8.280 nan 0.000 0.596 32 T N 2.705 117.365 114.554 0.177 0.000 2.770 32 T HA 0.348 4.698 4.350 -0.001 0.000 0.297 32 T C 0.051 174.946 174.700 0.326 0.000 0.997 32 T CA -0.701 61.536 62.100 0.229 0.000 0.949 32 T CB 0.363 69.406 68.868 0.291 0.000 0.941 32 T HN 0.198 nan 8.240 nan 0.000 0.457 33 V N 3.725 123.798 119.914 0.266 0.000 2.417 33 V HA 0.660 4.780 4.120 -0.001 0.000 0.291 33 V C 0.243 176.461 176.094 0.206 0.000 1.024 33 V CA -0.920 61.534 62.300 0.257 0.000 0.861 33 V CB 1.489 33.407 31.823 0.159 0.000 0.985 33 V HN 1.004 nan 8.190 nan 0.000 0.436 34 S N 2.484 118.320 115.700 0.227 0.000 2.482 34 S HA 0.704 5.174 4.470 -0.001 0.000 0.303 34 S C -0.372 174.244 174.600 0.028 0.000 1.091 34 S CA -0.635 57.575 58.200 0.017 0.000 1.057 34 S CB 1.781 64.832 63.200 -0.248 0.000 1.031 34 S HN 0.606 nan 8.310 nan 0.000 0.485 35 T N 3.542 118.087 114.554 -0.014 0.000 2.794 35 T HA 0.509 4.859 4.350 -0.001 0.000 0.280 35 T C -0.885 173.801 174.700 -0.023 0.000 0.987 35 T CA -0.468 61.621 62.100 -0.019 0.000 0.993 35 T CB 0.944 69.790 68.868 -0.036 0.000 0.939 35 T HN 0.627 nan 8.240 nan 0.000 0.449 36 L N 3.901 125.108 121.223 -0.028 0.000 2.301 36 L HA 0.450 4.790 4.340 -0.001 0.000 0.278 36 L C -0.622 176.234 176.870 -0.022 0.000 1.022 36 L CA -0.564 54.255 54.840 -0.035 0.000 0.854 36 L CB 0.799 42.801 42.059 -0.095 0.000 1.226 36 L HN 0.479 nan 8.230 nan 0.000 0.429 37 D N 4.638 125.067 120.400 0.048 0.000 2.411 37 D HA 0.138 4.777 4.640 -0.001 0.000 0.225 37 D C 1.231 177.551 176.300 0.032 0.000 1.156 37 D CA -0.034 54.051 54.000 0.142 0.000 0.874 37 D CB 0.852 41.763 40.800 0.185 0.000 1.034 37 D HN 0.637 nan 8.370 nan 0.000 0.502 38 L N 3.258 124.436 121.223 -0.074 0.000 2.042 38 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 38 L C 1.717 178.544 176.870 -0.072 0.000 1.076 38 L CA 1.100 55.841 54.840 -0.165 0.000 0.749 38 L CB -0.370 41.483 42.059 -0.342 0.000 0.893 38 L HN 0.500 nan 8.230 nan 0.000 0.432 39 Y N -0.239 120.023 120.300 -0.065 0.000 2.163 39 Y HA -0.232 4.318 4.550 -0.001 0.000 0.288 39 Y C 2.681 178.527 175.900 -0.090 0.000 1.136 39 Y CA 1.389 59.480 58.100 -0.015 0.000 1.147 39 Y CB -0.521 37.939 38.460 -0.001 0.000 0.987 39 Y HN 0.122 nan 8.280 nan 0.000 0.509 40 A N 0.049 122.905 122.820 0.060 0.000 1.940 40 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 40 A C 2.026 179.377 177.584 -0.390 0.000 1.176 40 A CA 1.791 53.748 52.037 -0.133 0.000 0.631 40 A CB -0.470 18.530 19.000 0.000 0.000 0.814 40 A HN 0.391 nan 8.150 nan 0.000 0.446 41 E N -0.882 119.221 120.200 -0.161 0.000 2.338 41 E HA -0.116 4.234 4.350 -0.001 0.000 0.197 41 E C -0.405 176.179 176.600 -0.028 0.000 1.007 41 E CA 0.851 57.223 56.400 -0.046 0.000 0.849 41 E CB -0.379 29.411 29.700 0.149 0.000 0.774 41 E HN 0.851 nan 8.360 nan 0.000 0.506 42 H N -1.406 117.734 119.070 0.116 0.000 2.819 42 H HA -0.192 4.363 4.556 -0.000 0.000 0.315 42 H C -0.212 175.154 175.328 0.062 0.000 1.242 42 H CA 0.225 56.315 56.048 0.070 0.000 1.157 42 H CB -2.512 27.286 29.762 0.059 0.000 1.451 42 H HN 0.105 nan 8.280 nan 0.000 0.430 43 F N 2.108 122.043 119.950 -0.025 0.000 2.578 43 F HA 0.073 4.600 4.527 -0.001 0.000 0.376 43 F C 0.801 176.560 175.800 -0.068 0.000 1.085 43 F CA -0.290 57.665 58.000 -0.074 0.000 1.260 43 F CB 0.511 39.403 39.000 -0.179 0.000 1.095 43 F HN 0.267 nan 8.300 nan 0.000 0.573 44 D N 8.514 128.541 120.400 -0.622 0.000 2.411 44 D HA 0.256 4.896 4.640 -0.001 0.000 0.225 44 D C -2.085 173.920 176.300 -0.492 0.000 1.156 44 D CA -2.489 51.261 54.000 -0.416 0.000 0.874 44 D CB 1.116 41.729 40.800 -0.312 0.000 1.034 44 D HN 0.228 nan 8.370 nan 0.000 0.502 45 P HA 0.037 nan 4.420 nan 0.000 0.253 45 P C -0.139 177.191 177.300 0.049 0.000 1.260 45 P CA -0.076 63.108 63.100 0.139 0.000 0.800 45 P CB 0.297 32.110 31.700 0.188 0.000 1.162 46 V N 2.099 121.990 119.914 -0.037 0.000 2.353 46 V HA 0.125 4.245 4.120 -0.001 0.000 0.264 46 V C 0.409 176.488 176.094 -0.025 0.000 1.049 46 V CA -0.905 61.380 62.300 -0.025 0.000 0.896 46 V CB 0.720 32.519 31.823 -0.040 0.000 1.025 46 V HN -0.033 nan 8.190 nan 0.000 0.475 47 L N 6.352 127.584 121.223 0.014 0.000 2.361 47 L HA 0.346 4.685 4.340 -0.001 0.000 0.278 47 L C 0.131 176.999 176.870 -0.004 0.000 1.113 47 L CA 0.796 55.667 54.840 0.053 0.000 0.849 47 L CB 0.568 42.711 42.059 0.140 0.000 1.155 47 L HN 0.571 nan 8.230 nan 0.000 0.452 48 Q N 5.582 125.395 119.800 0.022 0.000 2.266 48 Q HA 0.640 4.979 4.340 -0.001 0.000 0.261 48 Q C -1.272 174.799 176.000 0.118 0.000 0.985 48 Q CA -0.304 55.479 55.803 -0.033 0.000 0.873 48 Q CB 2.448 31.183 28.738 -0.005 0.000 1.306 48 Q HN 0.645 nan 8.270 nan 0.000 0.447 49 F N -0.712 119.270 119.950 0.053 0.000 2.725 49 F HA 0.522 5.048 4.527 -0.001 0.000 0.311 49 F C -1.264 174.570 175.800 0.057 0.000 1.121 49 F CA -1.124 56.919 58.000 0.072 0.000 0.978 49 F CB 0.454 39.492 39.000 0.063 0.000 1.274 49 F HN 0.609 nan 8.300 nan 0.000 0.440 50 N N -0.540 118.329 118.700 0.282 0.000 3.587 50 N HA 0.358 5.098 4.740 -0.001 0.000 0.339 50 N C -0.136 175.452 175.510 0.129 0.000 1.636 50 N CA -0.739 52.402 53.050 0.152 0.000 0.788 50 N CB 0.540 39.053 38.487 0.043 0.000 2.205 50 N HN 0.432 nan 8.380 nan 0.000 0.600 51 E N -0.297 119.934 120.200 0.052 0.000 2.208 51 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 51 E C 0.963 177.552 176.600 -0.019 0.000 0.988 51 E CA 1.310 57.724 56.400 0.025 0.000 0.828 51 E CB -0.503 29.201 29.700 0.007 0.000 0.763 51 E HN 0.622 nan 8.360 nan 0.000 0.478 52 T N 0.448 114.951 114.554 -0.085 0.000 2.643 52 T HA -0.091 4.258 4.350 -0.001 0.000 0.256 52 T C 0.511 175.086 174.700 -0.209 0.000 1.061 52 T CA 1.052 63.015 62.100 -0.229 0.000 1.163 52 T CB -0.354 68.234 68.868 -0.467 0.000 0.865 52 T HN 0.287 nan 8.240 nan 0.000 0.407 53 H N 1.741 120.846 119.070 0.058 0.000 2.818 53 H HA 0.520 5.075 4.556 -0.000 0.000 0.269 53 H C 0.385 175.774 175.328 0.101 0.000 1.277 53 H CA -0.714 55.374 56.048 0.066 0.000 1.290 53 H CB -0.085 29.717 29.762 0.065 0.000 1.479 53 H HN 0.246 nan 8.280 nan 0.000 0.507 54 K N 2.311 122.802 120.400 0.151 0.000 2.382 54 K HA 0.069 4.389 4.320 -0.001 0.000 0.275 54 K C 1.307 177.933 176.600 0.042 0.000 1.009 54 K CA -0.434 55.909 56.287 0.093 0.000 0.970 54 K CB 0.268 32.791 32.500 0.039 0.000 0.934 54 K HN 0.683 nan 8.250 nan 0.000 0.479 55 R N 1.072 121.515 120.500 -0.096 0.000 2.159 55 R HA -0.302 4.037 4.340 -0.001 0.000 0.252 55 R C 2.843 179.057 176.300 -0.143 0.000 1.144 55 R CA 2.741 58.644 56.100 -0.328 0.000 0.961 55 R CB -0.649 29.289 30.300 -0.604 0.000 0.877 55 R HN 0.849 nan 8.270 nan 0.000 0.444 56 R N 1.367 121.821 120.500 -0.077 0.000 2.139 56 R HA -0.153 4.187 4.340 -0.001 0.000 0.243 56 R C 1.417 177.706 176.300 -0.017 0.000 1.145 56 R CA 2.138 58.218 56.100 -0.032 0.000 0.976 56 R CB -0.961 29.330 30.300 -0.015 0.000 0.866 56 R HN 0.383 nan 8.270 nan 0.000 0.449 57 D N -0.091 120.305 120.400 -0.007 0.000 2.325 57 D HA 0.140 4.780 4.640 -0.001 0.000 0.225 57 D C 1.602 177.901 176.300 -0.002 0.000 1.096 57 D CA -0.079 53.924 54.000 0.005 0.000 0.844 57 D CB 0.210 41.027 40.800 0.028 0.000 0.925 57 D HN 0.393 nan 8.370 nan 0.000 0.513 58 L N 0.834 122.050 121.223 -0.012 0.000 2.079 58 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 58 L C 2.292 179.147 176.870 -0.026 0.000 1.081 58 L CA 1.137 55.973 54.840 -0.006 0.000 0.752 58 L CB -0.338 41.716 42.059 -0.007 0.000 0.896 58 L HN 0.028 nan 8.230 nan 0.000 0.433 59 A N -0.058 122.742 122.820 -0.033 0.000 2.216 59 A HA -0.094 4.226 4.320 -0.001 0.000 0.214 59 A C 2.205 179.745 177.584 -0.074 0.000 1.160 59 A CA 1.732 53.737 52.037 -0.053 0.000 0.725 59 A CB -0.555 18.439 19.000 -0.009 0.000 0.784 59 A HN 0.402 nan 8.150 nan 0.000 0.472 60 K N -0.779 119.592 120.400 -0.049 0.000 2.374 60 K HA 0.543 4.863 4.320 -0.001 0.000 0.202 60 K C 0.284 176.854 176.600 -0.049 0.000 1.040 60 K CA 0.361 56.619 56.287 -0.048 0.000 1.085 60 K CB -0.582 31.903 32.500 -0.026 0.000 0.873 60 K HN 0.217 nan 8.250 nan 0.000 0.539 61 V N 2.201 122.085 119.914 -0.049 0.000 2.539 61 V HA 0.099 4.219 4.120 -0.001 0.000 0.300 61 V C 2.010 178.073 176.094 -0.052 0.000 1.019 61 V CA 0.467 62.738 62.300 -0.049 0.000 1.160 61 V CB 0.056 31.857 31.823 -0.037 0.000 0.901 61 V HN 0.586 nan 8.190 nan 0.000 0.481 62 A N 4.323 127.112 122.820 -0.052 0.000 1.908 62 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 62 A C 2.182 179.746 177.584 -0.035 0.000 1.181 62 A CA 1.832 53.840 52.037 -0.047 0.000 0.627 62 A CB -0.428 18.546 19.000 -0.045 0.000 0.818 62 A HN 0.933 nan 8.150 nan 0.000 0.445 63 E N -1.081 119.104 120.200 -0.025 0.000 2.118 63 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 63 E C 1.467 178.120 176.600 0.087 0.000 0.992 63 E CA 1.396 57.802 56.400 0.010 0.000 0.804 63 E CB -0.102 29.588 29.700 -0.017 0.000 0.741 63 E HN 0.484 nan 8.360 nan 0.000 0.458 64 M N 0.230 119.874 119.600 0.072 0.000 2.495 64 M HA 0.026 4.505 4.480 -0.001 0.000 0.237 64 M C 1.657 177.992 176.300 0.058 0.000 1.131 64 M CA 0.578 55.983 55.300 0.175 0.000 1.032 64 M CB -0.027 32.620 32.600 0.078 0.000 1.513 64 M HN 0.168 nan 8.290 nan 0.000 0.488 65 E N 1.448 121.619 120.200 -0.047 0.000 2.077 65 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 65 E C 1.975 178.484 176.600 -0.152 0.000 0.989 65 E CA 1.440 57.768 56.400 -0.120 0.000 0.800 65 E CB 0.125 29.763 29.700 -0.103 0.000 0.746 65 E HN 0.479 nan 8.360 nan 0.000 0.452 66 K N -0.434 119.831 120.400 -0.226 0.000 2.074 66 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 66 K C 1.628 178.009 176.600 -0.365 0.000 1.048 66 K CA 1.940 57.991 56.287 -0.393 0.000 0.926 66 K CB -0.231 31.864 32.500 -0.675 0.000 0.713 66 K HN 0.221 nan 8.250 nan 0.000 0.444 67 Y N -0.017 120.311 120.300 0.046 0.000 2.347 67 Y HA 0.150 4.700 4.550 -0.000 0.000 0.294 67 Y C 2.313 178.221 175.900 0.014 0.000 1.117 67 Y CA 0.392 58.566 58.100 0.125 0.000 1.184 67 Y CB -0.092 38.546 38.460 0.297 0.000 1.047 67 Y HN -0.059 nan 8.280 nan 0.000 0.546 68 R N 0.416 120.863 120.500 -0.087 0.000 2.091 68 R HA -0.173 4.167 4.340 -0.001 0.000 0.238 68 R C 1.343 177.615 176.300 -0.046 0.000 1.136 68 R CA 1.794 57.609 56.100 -0.476 0.000 0.959 68 R CB -0.355 29.313 30.300 -1.054 0.000 0.856 68 R HN 0.337 nan 8.270 nan 0.000 0.437 69 D N 0.620 121.000 120.400 -0.032 0.000 2.144 69 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 69 D C 1.973 178.363 176.300 0.151 0.000 0.978 69 D CA 0.862 54.897 54.000 0.059 0.000 0.833 69 D CB -0.112 40.674 40.800 -0.024 0.000 0.961 69 D HN 0.163 nan 8.370 nan 0.000 0.470 70 L N 0.225 121.522 121.223 0.123 0.000 2.046 70 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 70 L C 2.469 179.574 176.870 0.391 0.000 1.077 70 L CA 0.660 55.616 54.840 0.193 0.000 0.747 70 L CB -0.225 41.919 42.059 0.142 0.000 0.896 70 L HN -0.048 nan 8.230 nan 0.000 0.432 71 V N -0.878 119.248 119.914 0.353 0.000 2.343 71 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 71 V C 2.518 178.782 176.094 0.283 0.000 1.051 71 V CA 2.295 64.793 62.300 0.330 0.000 1.036 71 V CB -0.792 31.198 31.823 0.279 0.000 0.654 71 V HN 0.470 nan 8.190 nan 0.000 0.451 72 T N -1.047 113.714 114.554 0.345 0.000 2.720 72 T HA -0.281 4.069 4.350 -0.001 0.000 0.268 72 T C 1.428 176.262 174.700 0.223 0.000 1.037 72 T CA 2.120 64.367 62.100 0.246 0.000 1.144 72 T CB -0.408 68.634 68.868 0.289 0.000 0.864 72 T HN 0.781 nan 8.240 nan 0.000 0.444 73 W N 2.574 123.920 121.300 0.076 0.000 2.363 73 W HA 0.224 4.884 4.660 -0.001 0.000 0.296 73 W C 0.983 177.531 176.519 0.048 0.000 1.212 73 W CA 0.408 57.784 57.345 0.051 0.000 1.260 73 W CB -0.318 29.168 29.460 0.042 0.000 1.131 73 W HN 0.155 nan 8.180 nan 0.000 0.530 74 A N 1.578 124.443 122.820 0.076 0.000 2.462 74 A HA 0.052 4.371 4.320 -0.001 0.000 0.243 74 A C 0.833 178.294 177.584 -0.205 0.000 1.076 74 A CA 0.525 52.417 52.037 -0.242 0.000 0.773 74 A CB 0.167 19.238 19.000 0.119 0.000 1.010 74 A HN 0.399 nan 8.150 nan 0.000 0.493 75 D N -0.707 119.533 120.400 -0.265 0.000 2.327 75 D HA 0.072 4.712 4.640 -0.001 0.000 0.205 75 D C -0.171 176.147 176.300 0.030 0.000 0.989 75 D CA 1.296 55.227 54.000 -0.116 0.000 0.873 75 D CB 0.202 40.910 40.800 -0.154 0.000 0.955 75 D HN 0.702 nan 8.370 nan 0.000 0.515 76 H N -0.472 118.537 119.070 -0.102 0.000 2.877 76 H HA 0.404 4.960 4.556 -0.000 0.000 0.347 76 H C -1.617 173.722 175.328 0.020 0.000 1.042 76 H CA -0.598 55.434 56.048 -0.028 0.000 1.276 76 H CB 0.795 30.511 29.762 -0.077 0.000 1.681 76 H HN -0.266 nan 8.280 nan 0.000 0.521 77 L N 6.186 127.248 121.223 -0.269 0.000 2.296 77 L HA 0.436 4.775 4.340 -0.001 0.000 0.286 77 L C -0.391 176.276 176.870 -0.339 0.000 1.023 77 L CA -0.142 54.555 54.840 -0.238 0.000 0.812 77 L CB 1.283 43.292 42.059 -0.083 0.000 1.223 77 L HN 0.592 nan 8.230 nan 0.000 0.421 78 I N 3.600 123.999 120.570 -0.284 0.000 2.354 78 I HA 0.327 4.496 4.170 -0.001 0.000 0.286 78 I C -0.780 175.181 176.117 -0.260 0.000 1.007 78 I CA -0.267 60.942 61.300 -0.151 0.000 1.167 78 I CB 0.726 38.721 38.000 -0.008 0.000 1.320 78 I HN 0.342 nan 8.210 nan 0.000 0.458 79 F N 6.902 126.817 119.950 -0.059 0.000 2.410 79 F HA 0.524 5.051 4.527 -0.000 0.000 0.349 79 F C 0.244 176.017 175.800 -0.044 0.000 1.117 79 F CA -0.451 57.560 58.000 0.019 0.000 1.104 79 F CB 1.067 40.163 39.000 0.160 0.000 1.122 79 F HN 0.206 nan 8.300 nan 0.000 0.483 80 I N 5.598 126.271 120.570 0.172 0.000 2.410 80 I HA 0.472 4.642 4.170 -0.001 0.000 0.286 80 I C -1.068 175.141 176.117 0.153 0.000 1.009 80 I CA -0.711 60.610 61.300 0.034 0.000 1.111 80 I CB 1.100 39.127 38.000 0.044 0.000 1.262 80 I HN 0.470 nan 8.210 nan 0.000 0.443 81 F N 5.112 124.992 119.950 -0.116 0.000 2.688 81 F HA 0.702 5.228 4.527 -0.001 0.000 0.308 81 F C -3.257 172.440 175.800 -0.172 0.000 1.117 81 F CA -2.690 55.192 58.000 -0.198 0.000 0.976 81 F CB 0.973 39.821 39.000 -0.253 0.000 1.291 81 F HN 0.060 nan 8.300 nan 0.000 0.439 82 P HA 0.173 nan 4.420 nan 0.000 0.275 82 P C -0.291 176.950 177.300 -0.098 0.000 1.228 82 P CA -0.236 62.799 63.100 -0.108 0.000 0.786 82 P CB 0.627 32.296 31.700 -0.053 0.000 0.927 83 I N 3.385 123.956 120.570 0.001 0.000 2.494 83 I HA 0.021 4.190 4.170 -0.001 0.000 0.289 83 I C -0.152 176.060 176.117 0.159 0.000 1.106 83 I CA -0.097 61.204 61.300 0.002 0.000 1.369 83 I CB -0.973 36.919 38.000 -0.181 0.000 1.410 83 I HN 0.277 nan 8.210 nan 0.000 0.523 84 W N 6.694 127.957 121.300 -0.061 0.000 2.361 84 W HA 0.272 4.932 4.660 -0.000 0.000 0.314 84 W C -0.216 176.297 176.519 -0.011 0.000 1.041 84 W CA -1.561 55.724 57.345 -0.101 0.000 1.241 84 W CB 0.414 29.877 29.460 0.005 0.000 1.279 84 W HN 0.573 nan 8.180 nan 0.000 0.436 85 W N 2.603 123.961 121.300 0.098 0.000 6.486 85 W HA -0.282 4.378 4.660 -0.001 0.000 0.411 85 W C 1.231 177.725 176.519 -0.041 0.000 1.595 85 W CA 1.139 58.495 57.345 0.018 0.000 1.075 85 W CB -1.696 27.785 29.460 0.035 0.000 2.798 85 W HN 0.527 nan 8.180 nan 0.000 1.534 86 S N -2.890 112.757 115.700 -0.088 0.000 2.857 86 S HA -0.142 4.327 4.470 -0.001 0.000 0.268 86 S C 0.749 175.248 174.600 -0.168 0.000 1.297 86 S CA 1.601 59.628 58.200 -0.287 0.000 1.280 86 S CB -1.417 61.838 63.200 0.092 0.000 1.562 86 S HN 1.302 nan 8.310 nan 0.000 0.661 87 G N -0.395 108.385 108.800 -0.032 0.000 2.846 87 G HA2 0.684 4.644 3.960 -0.001 0.000 0.299 87 G HA3 0.684 4.644 3.960 -0.001 0.000 0.299 87 G C -0.960 173.973 174.900 0.055 0.000 1.242 87 G CA -0.834 44.285 45.100 0.032 0.000 0.800 87 G HN 0.213 nan 8.290 nan 0.000 0.538 88 M N 1.862 121.407 119.600 -0.093 0.000 2.228 88 M HA 0.247 4.727 4.480 -0.001 0.000 0.351 88 M C -2.138 174.060 176.300 -0.170 0.000 1.233 88 M CA -1.053 54.037 55.300 -0.349 0.000 1.129 88 M CB 0.847 33.102 32.600 -0.575 0.000 1.604 88 M HN 0.129 nan 8.290 nan 0.000 0.457 89 P HA -0.059 nan 4.420 nan 0.000 0.266 89 P C -0.012 177.275 177.300 -0.022 0.000 1.186 89 P CA 0.206 63.223 63.100 -0.138 0.000 0.767 89 P CB 0.485 31.810 31.700 -0.625 0.000 0.820 90 A N 3.525 126.433 122.820 0.146 0.000 1.948 90 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 90 A C 2.056 179.656 177.584 0.025 0.000 1.177 90 A CA 1.742 53.831 52.037 0.087 0.000 0.636 90 A CB -1.513 17.563 19.000 0.126 0.000 0.815 90 A HN 0.677 nan 8.150 nan 0.000 0.449 91 I N -1.219 119.342 120.570 -0.014 0.000 2.286 91 I HA -0.208 3.962 4.170 -0.001 0.000 0.248 91 I C 2.196 178.267 176.117 -0.076 0.000 1.115 91 I CA 1.461 62.723 61.300 -0.063 0.000 1.392 91 I CB 0.025 37.851 38.000 -0.289 0.000 1.065 91 I HN 0.400 nan 8.210 nan 0.000 0.418 92 L N 0.829 121.955 121.223 -0.162 0.000 2.162 92 L HA -0.106 4.234 4.340 -0.001 0.000 0.205 92 L C 2.257 179.059 176.870 -0.114 0.000 1.086 92 L CA 1.659 56.378 54.840 -0.201 0.000 0.778 92 L CB -0.744 41.089 42.059 -0.377 0.000 0.928 92 L HN 0.036 nan 8.230 nan 0.000 0.446 93 K N 0.138 120.466 120.400 -0.119 0.000 2.103 93 K HA -0.059 4.261 4.320 -0.001 0.000 0.207 93 K C 1.953 178.561 176.600 0.013 0.000 1.048 93 K CA 1.741 57.982 56.287 -0.076 0.000 0.930 93 K CB -1.033 31.437 32.500 -0.050 0.000 0.716 93 K HN 0.381 nan 8.250 nan 0.000 0.444 94 G N -0.655 108.192 108.800 0.078 0.000 2.421 94 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 94 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 94 G C 1.441 176.515 174.900 0.290 0.000 1.143 94 G CA 0.474 45.676 45.100 0.170 0.000 0.784 94 G HN 0.372 nan 8.290 nan 0.000 0.541 95 F N 1.706 121.681 119.950 0.043 0.000 2.095 95 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 95 F C 2.393 178.244 175.800 0.086 0.000 1.104 95 F CA 1.072 58.986 58.000 -0.143 0.000 1.232 95 F CB -0.012 38.683 39.000 -0.509 0.000 0.987 95 F HN 0.007 nan 8.300 nan 0.000 0.475 96 I N 0.576 121.154 120.570 0.014 0.000 2.142 96 I HA -0.287 3.883 4.170 -0.001 0.000 0.240 96 I C 2.132 178.288 176.117 0.065 0.000 1.078 96 I CA 1.540 62.796 61.300 -0.073 0.000 1.343 96 I CB -1.666 36.212 38.000 -0.204 0.000 1.046 96 I HN 0.126 nan 8.210 nan 0.000 0.405 97 D N 0.831 121.274 120.400 0.071 0.000 2.133 97 D HA -0.212 4.428 4.640 -0.001 0.000 0.192 97 D C 2.408 178.793 176.300 0.141 0.000 1.001 97 D CA 1.483 55.553 54.000 0.116 0.000 0.844 97 D CB -0.222 40.645 40.800 0.112 0.000 0.944 97 D HN 0.390 nan 8.370 nan 0.000 0.447 98 R N -0.343 120.235 120.500 0.130 0.000 2.156 98 R HA 0.103 4.442 4.340 -0.001 0.000 0.207 98 R C 2.192 178.530 176.300 0.063 0.000 1.040 98 R CA 0.267 56.438 56.100 0.117 0.000 1.013 98 R CB 0.303 30.696 30.300 0.155 0.000 0.931 98 R HN 0.100 nan 8.270 nan 0.000 0.465 99 V N -0.116 119.793 119.914 -0.008 0.000 2.672 99 V HA 0.013 4.133 4.120 -0.001 0.000 0.242 99 V C 0.497 176.618 176.094 0.045 0.000 1.059 99 V CA 0.808 63.042 62.300 -0.110 0.000 1.081 99 V CB -0.053 31.480 31.823 -0.484 0.000 0.752 99 V HN 0.046 nan 8.190 nan 0.000 0.472 100 F N 2.565 122.516 119.950 0.001 0.000 2.659 100 F HA 0.353 4.879 4.527 -0.001 0.000 0.360 100 F C 0.344 176.266 175.800 0.203 0.000 1.218 100 F CA -0.582 57.515 58.000 0.161 0.000 1.317 100 F CB -0.370 38.692 39.000 0.104 0.000 1.697 100 F HN -0.011 nan 8.300 nan 0.000 0.637 101 V N -0.794 119.262 119.914 0.237 0.000 3.093 101 V HA 0.882 5.002 4.120 -0.001 0.000 0.320 101 V C 0.475 176.412 176.094 -0.260 0.000 1.093 101 V CA -1.603 60.748 62.300 0.084 0.000 1.016 101 V CB 1.114 32.963 31.823 0.044 0.000 1.096 101 V HN 0.383 nan 8.190 nan 0.000 0.452 102 A N 1.244 123.753 122.820 -0.518 0.000 2.540 102 A HA 0.369 4.689 4.320 -0.001 0.000 0.239 102 A C 0.797 178.153 177.584 -0.380 0.000 1.061 102 A CA 0.860 52.349 52.037 -0.914 0.000 0.758 102 A CB -0.728 17.970 19.000 -0.503 0.000 0.991 102 A HN 1.358 nan 8.150 nan 0.000 0.502 103 D N -0.619 119.592 120.400 -0.317 0.000 3.028 103 D HA -0.203 4.437 4.640 -0.001 0.000 0.207 103 D C 0.129 176.478 176.300 0.081 0.000 1.100 103 D CA 2.014 55.997 54.000 -0.029 0.000 0.995 103 D CB -1.252 39.537 40.800 -0.018 0.000 1.108 103 D HN 0.650 nan 8.370 nan 0.000 0.421 104 F N 0.085 119.963 119.950 -0.119 0.000 2.423 104 F HA 0.491 5.017 4.527 -0.001 0.000 0.269 104 F C 2.033 177.813 175.800 -0.033 0.000 0.880 104 F CA 1.301 59.254 58.000 -0.079 0.000 1.134 104 F CB -0.444 38.482 39.000 -0.123 0.000 1.143 104 F HN -0.083 nan 8.300 nan 0.000 0.802 105 A N -0.901 121.771 122.820 -0.247 0.000 2.044 105 A HA 0.281 4.601 4.320 -0.001 0.000 0.213 105 A C -0.338 177.213 177.584 -0.055 0.000 1.169 105 A CA 1.178 53.067 52.037 -0.248 0.000 0.724 105 A CB -0.701 18.324 19.000 0.042 0.000 0.840 105 A HN 0.656 nan 8.150 nan 0.000 0.463 106 Y N -2.925 117.240 120.300 -0.225 0.000 2.750 106 Y HA 0.613 5.163 4.550 -0.001 0.000 0.335 106 Y C -0.606 175.027 175.900 -0.446 0.000 1.252 106 Y CA -0.945 56.860 58.100 -0.491 0.000 1.064 106 Y CB 0.431 38.696 38.460 -0.325 0.000 1.321 106 Y HN 0.214 nan 8.280 nan 0.000 0.451 107 S N -0.846 114.620 115.700 -0.390 0.000 2.656 107 S HA 0.639 5.109 4.470 -0.001 0.000 0.273 107 S C -1.992 172.534 174.600 -0.124 0.000 1.168 107 S CA -1.161 56.870 58.200 -0.283 0.000 0.817 107 S CB 1.096 64.326 63.200 0.050 0.000 1.146 107 S HN 0.704 nan 8.310 nan 0.000 0.475 108 Y N 0.845 121.224 120.300 0.132 0.000 2.304 108 Y HA 0.651 5.201 4.550 -0.000 0.000 0.328 108 Y C 1.158 177.098 175.900 0.068 0.000 1.123 108 Y CA -0.273 57.891 58.100 0.106 0.000 1.218 108 Y CB 0.222 38.736 38.460 0.091 0.000 1.207 108 Y HN 1.063 nan 8.280 nan 0.000 0.495 109 K N 1.646 122.160 120.400 0.189 0.000 2.836 109 K HA 0.630 4.949 4.320 -0.001 0.000 0.300 109 K C 1.524 178.187 176.600 0.104 0.000 1.004 109 K CA 0.183 56.541 56.287 0.119 0.000 1.140 109 K CB -0.901 31.645 32.500 0.076 0.000 1.458 109 K HN 0.670 nan 8.250 nan 0.000 0.550 110 K N -0.677 119.765 120.400 0.070 0.000 1.977 110 K HA 0.145 4.465 4.320 -0.001 0.000 0.218 110 K C 2.094 178.726 176.600 0.052 0.000 1.051 110 K CA 3.209 59.527 56.287 0.053 0.000 0.953 110 K CB -1.439 31.084 32.500 0.037 0.000 0.727 110 K HN 1.567 nan 8.250 nan 0.000 0.445 111 V N -0.594 119.348 119.914 0.048 0.000 3.253 111 V HA 0.552 4.672 4.120 -0.001 0.000 0.320 111 V C 1.054 177.180 176.094 0.053 0.000 1.442 111 V CA 0.641 62.967 62.300 0.044 0.000 1.097 111 V CB 0.361 32.201 31.823 0.028 0.000 1.008 111 V HN 0.741 nan 8.190 nan 0.000 0.463 112 G N -0.791 108.046 108.800 0.062 0.000 3.107 112 G HA2 0.671 4.631 3.960 -0.001 0.000 0.232 112 G HA3 0.671 4.631 3.960 -0.001 0.000 0.232 112 G C -1.350 173.591 174.900 0.068 0.000 1.339 112 G CA -0.711 44.419 45.100 0.051 0.000 1.033 112 G HN 0.126 nan 8.290 nan 0.000 0.567 113 L N 0.330 121.565 121.223 0.019 0.000 2.385 113 L HA 0.718 5.057 4.340 -0.001 0.000 0.273 113 L C -0.358 176.488 176.870 -0.040 0.000 0.990 113 L CA -0.553 54.275 54.840 -0.020 0.000 0.821 113 L CB 0.959 42.959 42.059 -0.099 0.000 1.279 113 L HN 0.813 nan 8.230 nan 0.000 0.412 114 E N 3.182 123.346 120.200 -0.061 0.000 2.102 114 E HA 0.610 4.960 4.350 -0.001 0.000 0.263 114 E C 0.140 176.563 176.600 -0.295 0.000 0.894 114 E CA -0.396 55.937 56.400 -0.112 0.000 0.746 114 E CB 1.473 31.147 29.700 -0.044 0.000 1.129 114 E HN 0.871 nan 8.360 nan 0.000 0.416 115 G N 0.831 109.520 108.800 -0.185 0.000 2.432 115 G HA2 0.384 4.344 3.960 -0.001 0.000 0.257 115 G HA3 0.384 4.344 3.960 -0.001 0.000 0.257 115 G C 0.118 174.905 174.900 -0.189 0.000 1.238 115 G CA -0.315 44.675 45.100 -0.184 0.000 0.838 115 G HN 0.699 nan 8.290 nan 0.000 0.547 116 H N 2.178 121.219 119.070 -0.049 0.000 2.505 116 H HA 0.177 4.732 4.556 -0.001 0.000 0.286 116 H C 1.021 176.254 175.328 -0.160 0.000 1.072 116 H CA -0.121 55.858 56.048 -0.115 0.000 1.141 116 H CB 0.495 30.153 29.762 -0.174 0.000 1.550 116 H HN 0.299 nan 8.280 nan 0.000 0.547 117 L N 1.110 122.319 121.223 -0.025 0.000 3.062 117 L HA 0.215 4.555 4.340 -0.001 0.000 0.255 117 L C 1.168 178.040 176.870 0.004 0.000 1.274 117 L CA -0.309 54.502 54.840 -0.049 0.000 1.047 117 L CB -0.244 41.790 42.059 -0.043 0.000 1.402 117 L HN 0.157 nan 8.230 nan 0.000 0.550 118 Q N 0.279 120.086 119.800 0.011 0.000 2.386 118 Q HA 0.400 4.740 4.340 -0.001 0.000 0.282 118 Q C 1.357 177.363 176.000 0.010 0.000 1.050 118 Q CA 0.627 56.440 55.803 0.017 0.000 0.918 118 Q CB 0.238 28.988 28.738 0.020 0.000 1.266 118 Q HN 0.643 nan 8.270 nan 0.000 0.423 119 G N 0.072 108.880 108.800 0.015 0.000 2.195 119 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.246 119 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.246 119 G C 0.295 175.206 174.900 0.018 0.000 0.984 119 G CA 0.429 45.534 45.100 0.008 0.000 0.633 119 G HN 0.794 nan 8.290 nan 0.000 0.525 120 K N 0.908 121.331 120.400 0.038 0.000 2.123 120 K HA 0.673 4.992 4.320 -0.001 0.000 0.259 120 K C 0.297 176.958 176.600 0.102 0.000 0.960 120 K CA 0.031 56.358 56.287 0.067 0.000 0.872 120 K CB 1.855 34.400 32.500 0.074 0.000 1.079 120 K HN 0.395 nan 8.250 nan 0.000 0.440 121 S N 0.129 115.924 115.700 0.158 0.000 2.751 121 S HA 0.900 5.370 4.470 -0.001 0.000 0.310 121 S C -0.910 173.787 174.600 0.163 0.000 1.128 121 S CA -0.949 57.371 58.200 0.200 0.000 0.931 121 S CB 1.927 65.277 63.200 0.250 0.000 1.177 121 S HN 0.711 nan 8.310 nan 0.000 0.530 122 A N -0.282 122.627 122.820 0.148 0.000 2.612 122 A HA 0.677 4.997 4.320 -0.001 0.000 0.293 122 A C -2.400 175.319 177.584 0.225 0.000 1.075 122 A CA -0.599 51.458 52.037 0.032 0.000 0.680 122 A CB 1.057 20.186 19.000 0.215 0.000 1.279 122 A HN 1.033 nan 8.150 nan 0.000 0.411 123 W N 2.155 123.438 121.300 -0.029 0.000 2.715 123 W HA 0.723 5.382 4.660 -0.001 0.000 0.331 123 W C -1.961 174.649 176.519 0.152 0.000 1.031 123 W CA -1.430 55.971 57.345 0.093 0.000 1.237 123 W CB 1.038 30.580 29.460 0.136 0.000 1.378 123 W HN 0.545 nan 8.180 nan 0.000 0.454 124 I N 7.960 128.655 120.570 0.208 0.000 2.339 124 I HA 0.327 4.497 4.170 -0.001 0.000 0.290 124 I C -0.181 175.760 176.117 -0.293 0.000 0.994 124 I CA -0.775 60.526 61.300 0.001 0.000 1.191 124 I CB 1.076 39.128 38.000 0.087 0.000 1.343 124 I HN 0.189 nan 8.210 nan 0.000 0.458 125 I N 5.584 125.856 120.570 -0.497 0.000 2.359 125 I HA 0.318 4.488 4.170 -0.001 0.000 0.284 125 I C 0.092 175.927 176.117 -0.470 0.000 1.018 125 I CA -0.126 60.872 61.300 -0.503 0.000 1.173 125 I CB 1.584 39.178 38.000 -0.678 0.000 1.326 125 I HN 0.473 nan 8.210 nan 0.000 0.462 126 T N 3.886 118.192 114.554 -0.413 0.000 2.912 126 T HA 0.678 5.027 4.350 -0.001 0.000 0.288 126 T C -0.318 174.227 174.700 -0.257 0.000 1.030 126 T CA -0.385 61.412 62.100 -0.506 0.000 1.020 126 T CB 1.418 69.915 68.868 -0.619 0.000 1.056 126 T HN 0.673 nan 8.240 nan 0.000 0.480 127 T N 1.363 115.799 114.554 -0.196 0.000 2.863 127 T HA 0.828 5.178 4.350 -0.001 0.000 0.285 127 T C -0.896 173.781 174.700 -0.038 0.000 1.009 127 T CA -0.764 61.261 62.100 -0.125 0.000 0.989 127 T CB 1.296 70.171 68.868 0.011 0.000 1.004 127 T HN 0.960 nan 8.240 nan 0.000 0.455 128 H N 0.123 119.204 119.070 0.018 0.000 2.948 128 H HA 0.606 5.161 4.556 -0.001 0.000 0.315 128 H C -0.493 174.852 175.328 0.028 0.000 1.360 128 H CA -1.028 55.044 56.048 0.041 0.000 1.125 128 H CB 0.688 30.513 29.762 0.105 0.000 1.844 128 H HN 0.456 nan 8.280 nan 0.000 0.529 129 N N -0.676 118.173 118.700 0.248 0.000 2.238 129 N HA 0.146 4.886 4.740 -0.001 0.000 0.222 129 N C -0.835 174.763 175.510 0.147 0.000 1.133 129 N CA 0.050 53.175 53.050 0.125 0.000 0.854 129 N CB 0.513 39.025 38.487 0.040 0.000 1.041 129 N HN 0.634 nan 8.380 nan 0.000 0.510 130 T N 2.883 117.631 114.554 0.323 0.000 2.780 130 T HA 0.272 4.621 4.350 -0.001 0.000 0.294 130 T C -2.577 172.124 174.700 0.001 0.000 0.949 130 T CA -1.105 61.046 62.100 0.085 0.000 1.074 130 T CB 1.419 70.236 68.868 -0.085 0.000 0.910 130 T HN 0.144 nan 8.240 nan 0.000 0.501 131 P HA 0.093 nan 4.420 nan 0.000 0.268 131 P C 0.809 177.873 177.300 -0.393 0.000 1.205 131 P CA -0.008 62.857 63.100 -0.391 0.000 0.771 131 P CB 0.725 31.894 31.700 -0.884 0.000 0.858 132 S N 2.161 117.746 115.700 -0.193 0.000 2.387 132 S HA -0.184 4.285 4.470 -0.001 0.000 0.230 132 S C 1.580 176.144 174.600 -0.061 0.000 1.035 132 S CA 1.523 59.678 58.200 -0.075 0.000 1.014 132 S CB -1.060 62.149 63.200 0.014 0.000 0.836 132 S HN 0.590 nan 8.310 nan 0.000 0.466 133 F N 0.820 120.800 119.950 0.051 0.000 2.293 133 F HA 0.243 4.770 4.527 -0.000 0.000 0.300 133 F C 1.934 177.820 175.800 0.144 0.000 1.086 133 F CA 0.673 58.720 58.000 0.078 0.000 1.375 133 F CB -0.690 38.355 39.000 0.075 0.000 1.045 133 F HN 0.183 nan 8.300 nan 0.000 0.516 134 A N 0.338 123.020 122.820 -0.230 0.000 2.275 134 A HA 0.207 4.526 4.320 -0.001 0.000 0.212 134 A C 1.961 179.554 177.584 0.015 0.000 1.201 134 A CA 0.191 52.261 52.037 0.056 0.000 0.843 134 A CB -0.548 18.326 19.000 -0.210 0.000 0.873 134 A HN 0.346 nan 8.150 nan 0.000 0.492 135 M N -0.019 119.498 119.600 -0.137 0.000 2.229 135 M HA -0.029 4.451 4.480 -0.001 0.000 0.264 135 M C -0.852 175.276 176.300 -0.286 0.000 1.063 135 M CA 0.892 56.046 55.300 -0.244 0.000 1.114 135 M CB -2.124 30.365 32.600 -0.185 0.000 1.387 135 M HN 0.106 nan 8.290 nan 0.000 0.420 136 P HA -0.104 nan 4.420 nan 0.000 0.226 136 P C 0.463 177.308 177.300 -0.759 0.000 1.146 136 P CA 1.140 63.827 63.100 -0.689 0.000 0.773 136 P CB -0.224 30.829 31.700 -1.079 0.000 0.772 137 F N -1.416 118.490 119.950 -0.074 0.000 2.708 137 F HA 0.181 4.707 4.527 -0.000 0.000 0.300 137 F C 0.734 176.487 175.800 -0.079 0.000 1.118 137 F CA -0.680 57.288 58.000 -0.053 0.000 1.307 137 F CB -0.027 38.959 39.000 -0.023 0.000 0.986 137 F HN -0.278 nan 8.300 nan 0.000 0.522 138 V N -2.345 117.537 119.914 -0.053 0.000 2.823 138 V HA 0.565 4.685 4.120 -0.001 0.000 0.312 138 V C -0.565 175.513 176.094 -0.027 0.000 1.072 138 V CA -1.026 61.229 62.300 -0.076 0.000 0.937 138 V CB 1.816 33.424 31.823 -0.359 0.000 1.013 138 V HN 0.066 nan 8.190 nan 0.000 0.430 139 Q N 1.796 121.643 119.800 0.078 0.000 2.235 139 Q HA 0.347 4.687 4.340 -0.001 0.000 0.250 139 Q C -0.112 175.995 176.000 0.178 0.000 0.909 139 Q CA 0.013 55.873 55.803 0.096 0.000 0.910 139 Q CB 1.429 30.218 28.738 0.085 0.000 1.223 139 Q HN 1.050 nan 8.270 nan 0.000 0.432 140 D N 0.552 121.031 120.400 0.132 0.000 4.703 140 D HA -0.330 4.310 4.640 -0.001 0.000 0.135 140 D C -0.422 176.023 176.300 0.241 0.000 0.688 140 D CA 1.810 55.897 54.000 0.146 0.000 1.130 140 D CB -1.044 39.828 40.800 0.120 0.000 0.647 140 D HN 0.845 nan 8.370 nan 0.000 0.576 141 Y N -0.113 120.199 120.300 0.019 0.000 3.491 141 Y HA -0.132 4.418 4.550 -0.001 0.000 0.215 141 Y C 1.439 177.370 175.900 0.051 0.000 1.219 141 Y CA 1.887 59.990 58.100 0.006 0.000 1.485 141 Y CB -1.379 37.021 38.460 -0.101 0.000 1.450 141 Y HN 1.002 nan 8.280 nan 0.000 0.603 142 G N -1.322 107.583 108.800 0.175 0.000 2.195 142 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.224 142 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.224 142 G C 1.007 175.966 174.900 0.098 0.000 0.990 142 G CA 0.230 45.431 45.100 0.167 0.000 0.639 142 G HN 0.434 nan 8.290 nan 0.000 0.514 143 K N 0.125 120.576 120.400 0.086 0.000 2.305 143 K HA 0.317 4.637 4.320 -0.001 0.000 0.199 143 K C 2.387 178.996 176.600 0.016 0.000 1.047 143 K CA 1.003 57.318 56.287 0.047 0.000 0.976 143 K CB 0.144 32.671 32.500 0.044 0.000 0.765 143 K HN 0.292 nan 8.250 nan 0.000 0.474 144 V N 1.736 121.657 119.914 0.012 0.000 2.307 144 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 144 V C 2.150 178.201 176.094 -0.070 0.000 1.045 144 V CA 1.345 63.630 62.300 -0.025 0.000 1.024 144 V CB -0.303 31.506 31.823 -0.023 0.000 0.651 144 V HN 0.240 nan 8.190 nan 0.000 0.449 145 L N 0.438 121.606 121.223 -0.092 0.000 2.042 145 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 145 L C 2.370 179.148 176.870 -0.154 0.000 1.076 145 L CA 2.303 57.031 54.840 -0.187 0.000 0.749 145 L CB -0.756 41.156 42.059 -0.245 0.000 0.893 145 L HN 0.294 nan 8.230 nan 0.000 0.432 146 K N -0.443 119.916 120.400 -0.069 0.000 1.973 146 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 146 K C 2.013 178.595 176.600 -0.031 0.000 1.045 146 K CA 1.843 58.111 56.287 -0.032 0.000 0.937 146 K CB -0.079 32.430 32.500 0.014 0.000 0.721 146 K HN 0.338 nan 8.250 nan 0.000 0.438 147 K N -0.224 120.161 120.400 -0.025 0.000 2.262 147 K HA -0.027 4.293 4.320 -0.001 0.000 0.200 147 K C 1.625 178.201 176.600 -0.041 0.000 1.049 147 K CA 0.820 57.093 56.287 -0.023 0.000 0.979 147 K CB 0.285 32.778 32.500 -0.012 0.000 0.773 147 K HN 0.233 nan 8.250 nan 0.000 0.474 148 Q N -0.272 119.494 119.800 -0.057 0.000 2.171 148 Q HA 0.300 4.640 4.340 -0.001 0.000 0.218 148 Q C 0.999 176.937 176.000 -0.105 0.000 0.822 148 Q CA -0.043 55.716 55.803 -0.072 0.000 0.987 148 Q CB 0.798 29.501 28.738 -0.059 0.000 1.144 148 Q HN 0.242 nan 8.270 nan 0.000 0.494 149 I N -1.584 118.913 120.570 -0.121 0.000 3.685 149 I HA -0.051 4.118 4.170 -0.001 0.000 0.258 149 I C 1.496 177.538 176.117 -0.125 0.000 1.135 149 I CA 0.016 61.220 61.300 -0.161 0.000 1.436 149 I CB 0.179 38.033 38.000 -0.244 0.000 1.670 149 I HN 0.047 nan 8.210 nan 0.000 0.424 150 L N 1.814 122.962 121.223 -0.124 0.000 1.961 150 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 150 L C 3.136 180.017 176.870 0.018 0.000 1.072 150 L CA 2.461 57.283 54.840 -0.030 0.000 0.749 150 L CB -1.088 40.958 42.059 -0.021 0.000 0.889 150 L HN 0.299 nan 8.230 nan 0.000 0.432 151 K N 0.337 120.735 120.400 -0.004 0.000 2.063 151 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 151 K C 0.171 176.764 176.600 -0.011 0.000 1.048 151 K CA 1.909 58.198 56.287 0.003 0.000 0.928 151 K CB -2.360 30.138 32.500 -0.003 0.000 0.713 151 K HN 0.352 nan 8.250 nan 0.000 0.442 152 P HA -0.066 nan 4.420 nan 0.000 0.219 152 P C 0.709 177.977 177.300 -0.052 0.000 1.146 152 P CA 0.833 63.894 63.100 -0.065 0.000 0.808 152 P CB -0.147 31.483 31.700 -0.117 0.000 0.779 153 C N -1.489 117.810 119.300 -0.001 0.000 2.573 153 C HA 0.565 5.025 4.460 -0.001 0.000 0.273 153 C C 1.467 176.476 174.990 0.032 0.000 1.346 153 C CA 0.258 59.304 59.018 0.047 0.000 1.702 153 C CB -1.957 25.894 27.740 0.185 0.000 1.751 153 C HN 0.377 nan 8.230 nan 0.000 0.583 154 A N 0.054 122.886 122.820 0.020 0.000 3.031 154 A HA -0.194 4.125 4.320 -0.001 0.000 0.244 154 A C 0.094 177.704 177.584 0.044 0.000 1.341 154 A CA 0.456 52.506 52.037 0.022 0.000 0.943 154 A CB -2.346 16.662 19.000 0.013 0.000 1.122 154 A HN 0.625 nan 8.150 nan 0.000 0.760 155 I N 1.258 121.868 120.570 0.067 0.000 2.312 155 I HA 0.530 4.700 4.170 -0.001 0.000 0.291 155 I C 0.549 176.712 176.117 0.077 0.000 1.031 155 I CA 0.421 61.775 61.300 0.091 0.000 1.293 155 I CB 1.491 39.579 38.000 0.146 0.000 1.403 155 I HN 0.529 nan 8.210 nan 0.000 0.484 156 S N 7.767 123.511 115.700 0.072 0.000 2.543 156 S HA 0.608 5.077 4.470 -0.001 0.000 0.274 156 S C -2.886 171.753 174.600 0.065 0.000 1.149 156 S CA -1.021 57.217 58.200 0.063 0.000 0.866 156 S CB 1.996 65.220 63.200 0.040 0.000 1.111 156 S HN 0.214 nan 8.310 nan 0.000 0.457 157 P HA 0.470 nan 4.420 nan 0.000 0.274 157 P C -1.300 176.062 177.300 0.104 0.000 1.246 157 P CA -0.608 62.533 63.100 0.068 0.000 0.795 157 P CB 0.572 32.302 31.700 0.050 0.000 1.006 158 V N -0.309 119.664 119.914 0.098 0.000 2.443 158 V HA 0.562 4.682 4.120 -0.001 0.000 0.293 158 V C 0.447 176.625 176.094 0.140 0.000 1.021 158 V CA -0.763 61.616 62.300 0.133 0.000 0.848 158 V CB 0.718 32.604 31.823 0.105 0.000 0.998 158 V HN 0.629 nan 8.190 nan 0.000 0.424 159 K N 3.919 124.439 120.400 0.200 0.000 2.205 159 K HA 0.785 5.104 4.320 -0.001 0.000 0.279 159 K C -0.933 175.866 176.600 0.331 0.000 1.027 159 K CA -0.458 55.957 56.287 0.213 0.000 0.932 159 K CB 1.385 33.955 32.500 0.116 0.000 1.032 159 K HN 0.635 nan 8.250 nan 0.000 0.466 160 L N 1.751 123.117 121.223 0.238 0.000 2.343 160 L HA 0.532 4.872 4.340 -0.001 0.000 0.278 160 L C -0.591 176.405 176.870 0.210 0.000 0.996 160 L CA 0.035 54.998 54.840 0.205 0.000 0.831 160 L CB 1.918 44.048 42.059 0.118 0.000 1.232 160 L HN 0.663 nan 8.230 nan 0.000 0.413 161 T N 4.641 119.337 114.554 0.236 0.000 2.788 161 T HA 0.424 4.774 4.350 -0.001 0.000 0.296 161 T C -0.495 174.238 174.700 0.056 0.000 1.009 161 T CA -0.408 61.816 62.100 0.207 0.000 0.949 161 T CB 0.635 69.745 68.868 0.404 0.000 0.946 161 T HN 0.554 nan 8.240 nan 0.000 0.453 162 E N 2.939 123.167 120.200 0.046 0.000 2.175 162 E HA 0.363 4.713 4.350 -0.001 0.000 0.278 162 E C -0.547 176.010 176.600 -0.073 0.000 0.969 162 E CA -0.602 55.789 56.400 -0.015 0.000 0.796 162 E CB 1.559 31.304 29.700 0.075 0.000 1.104 162 E HN 0.471 nan 8.360 nan 0.000 0.395 163 L N 3.756 124.882 121.223 -0.161 0.000 2.283 163 L HA 0.259 4.599 4.340 -0.001 0.000 0.281 163 L C 0.611 177.282 176.870 -0.332 0.000 1.033 163 L CA -0.590 54.161 54.840 -0.148 0.000 0.848 163 L CB 0.576 42.616 42.059 -0.033 0.000 1.226 163 L HN 0.581 nan 8.230 nan 0.000 0.429 164 T N -1.810 112.572 114.554 -0.286 0.000 2.897 164 T HA 0.280 4.630 4.350 -0.001 0.000 0.278 164 T C 0.886 175.492 174.700 -0.157 0.000 0.981 164 T CA -0.487 61.416 62.100 -0.330 0.000 0.973 164 T CB 1.500 70.316 68.868 -0.087 0.000 1.092 164 T HN 0.496 nan 8.240 nan 0.000 0.543 165 S N -0.174 115.487 115.700 -0.065 0.000 3.420 165 S HA -0.172 4.298 4.470 -0.001 0.000 0.367 165 S C 0.928 175.475 174.600 -0.089 0.000 1.063 165 S CA 0.538 58.710 58.200 -0.047 0.000 1.073 165 S CB -1.749 61.427 63.200 -0.040 0.000 0.905 165 S HN 0.754 nan 8.310 nan 0.000 0.485 166 I N 1.196 121.692 120.570 -0.124 0.000 2.335 166 I HA -0.191 3.979 4.170 -0.001 0.000 0.251 166 I C 1.936 177.931 176.117 -0.204 0.000 1.129 166 I CA 1.973 63.157 61.300 -0.194 0.000 1.402 166 I CB -0.072 37.811 38.000 -0.195 0.000 1.069 166 I HN 0.433 nan 8.210 nan 0.000 0.424 167 E N -0.543 119.584 120.200 -0.122 0.000 2.276 167 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 167 E C 2.028 178.578 176.600 -0.084 0.000 0.983 167 E CA 0.389 56.726 56.400 -0.105 0.000 0.861 167 E CB -0.058 29.607 29.700 -0.059 0.000 0.817 167 E HN 0.413 nan 8.360 nan 0.000 0.485 168 K N 1.787 122.147 120.400 -0.066 0.000 2.062 168 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 168 K C 1.284 177.854 176.600 -0.051 0.000 1.051 168 K CA 0.406 56.666 56.287 -0.044 0.000 0.941 168 K CB -0.265 32.222 32.500 -0.022 0.000 0.719 168 K HN 0.108 nan 8.250 nan 0.000 0.440 169 I N 0.778 121.306 120.570 -0.070 0.000 3.494 169 I HA -0.014 4.155 4.170 -0.001 0.000 0.266 169 I C 0.526 176.595 176.117 -0.079 0.000 1.264 169 I CA -0.631 60.627 61.300 -0.069 0.000 1.230 169 I CB 0.322 38.273 38.000 -0.082 0.000 1.420 169 I HN 0.098 nan 8.210 nan 0.000 0.675 170 S N 0.502 116.163 115.700 -0.065 0.000 2.669 170 S HA 0.182 4.652 4.470 -0.001 0.000 0.270 170 S C 0.576 175.129 174.600 -0.079 0.000 1.225 170 S CA -0.493 57.672 58.200 -0.059 0.000 0.991 170 S CB 1.492 64.671 63.200 -0.035 0.000 0.987 170 S HN 0.708 nan 8.310 nan 0.000 0.552 171 D N 0.645 121.008 120.400 -0.062 0.000 2.149 171 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 171 D C 1.431 177.701 176.300 -0.050 0.000 0.990 171 D CA 1.349 55.313 54.000 -0.060 0.000 0.839 171 D CB -0.288 40.493 40.800 -0.032 0.000 0.948 171 D HN 0.770 nan 8.370 nan 0.000 0.460 172 D N 0.894 121.273 120.400 -0.035 0.000 2.097 172 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 172 D C 1.503 177.780 176.300 -0.039 0.000 0.984 172 D CA 0.773 54.759 54.000 -0.024 0.000 0.826 172 D CB 0.194 40.991 40.800 -0.005 0.000 0.973 172 D HN 0.198 nan 8.370 nan 0.000 0.460 173 E N -0.109 120.064 120.200 -0.045 0.000 2.265 173 E HA -0.097 4.252 4.350 -0.001 0.000 0.196 173 E C 2.346 178.902 176.600 -0.073 0.000 0.996 173 E CA 0.444 56.815 56.400 -0.048 0.000 0.832 173 E CB 0.171 29.844 29.700 -0.045 0.000 0.756 173 E HN 0.213 nan 8.360 nan 0.000 0.491 174 R N 0.071 120.507 120.500 -0.107 0.000 2.093 174 R HA -0.053 4.287 4.340 -0.001 0.000 0.224 174 R C 2.258 178.553 176.300 -0.007 0.000 1.101 174 R CA 0.697 56.721 56.100 -0.127 0.000 0.979 174 R CB 0.083 30.201 30.300 -0.303 0.000 0.877 174 R HN 0.114 nan 8.270 nan 0.000 0.441 175 Q N 0.680 120.431 119.800 -0.081 0.000 2.096 175 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 175 Q C 2.433 178.110 176.000 -0.538 0.000 0.982 175 Q CA 2.344 57.990 55.803 -0.261 0.000 0.850 175 Q CB -0.342 28.268 28.738 -0.215 0.000 0.901 175 Q HN 0.367 nan 8.270 nan 0.000 0.422 176 K N 1.023 121.269 120.400 -0.257 0.000 2.147 176 K HA -0.068 4.252 4.320 -0.001 0.000 0.205 176 K C 2.145 178.725 176.600 -0.033 0.000 1.049 176 K CA 1.247 57.471 56.287 -0.105 0.000 0.936 176 K CB -0.891 31.616 32.500 0.013 0.000 0.722 176 K HN 0.254 nan 8.250 nan 0.000 0.446 177 L N -0.085 121.131 121.223 -0.012 0.000 2.141 177 L HA -0.032 4.308 4.340 -0.001 0.000 0.209 177 L C 2.681 179.595 176.870 0.073 0.000 1.094 177 L CA 0.814 55.691 54.840 0.062 0.000 0.763 177 L CB -0.312 41.810 42.059 0.105 0.000 0.908 177 L HN 0.278 nan 8.230 nan 0.000 0.437 178 L N -1.127 120.107 121.223 0.018 0.000 2.109 178 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 178 L C 2.471 179.377 176.870 0.060 0.000 1.086 178 L CA 1.158 55.990 54.840 -0.013 0.000 0.760 178 L CB -0.605 41.414 42.059 -0.066 0.000 0.910 178 L HN 0.360 nan 8.230 nan 0.000 0.437 179 H N -1.322 117.782 119.070 0.058 0.000 2.389 179 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 179 H C 2.438 177.796 175.328 0.050 0.000 1.081 179 H CA 1.147 57.221 56.048 0.043 0.000 1.345 179 H CB 0.127 29.910 29.762 0.034 0.000 1.393 179 H HN 0.032 nan 8.280 nan 0.000 0.520 180 K N 0.843 121.347 120.400 0.172 0.000 2.057 180 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 180 K C 2.227 178.920 176.600 0.155 0.000 1.050 180 K CA 1.014 57.381 56.287 0.133 0.000 0.935 180 K CB -0.700 31.867 32.500 0.112 0.000 0.715 180 K HN 0.171 nan 8.250 nan 0.000 0.439 181 V N 0.894 120.913 119.914 0.174 0.000 2.343 181 V HA -0.147 3.973 4.120 -0.001 0.000 0.247 181 V C 2.739 178.979 176.094 0.244 0.000 1.051 181 V CA 2.067 64.520 62.300 0.254 0.000 1.036 181 V CB -1.022 30.886 31.823 0.143 0.000 0.654 181 V HN 0.648 nan 8.190 nan 0.000 0.451 182 A N -0.506 122.409 122.820 0.159 0.000 1.902 182 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 182 A C 2.351 179.989 177.584 0.090 0.000 1.181 182 A CA 2.549 54.660 52.037 0.124 0.000 0.623 182 A CB -0.799 18.262 19.000 0.102 0.000 0.818 182 A HN 0.622 nan 8.150 nan 0.000 0.443 183 Q N -0.066 119.779 119.800 0.075 0.000 2.046 183 Q HA -0.038 4.301 4.340 -0.001 0.000 0.200 183 Q C 2.085 178.085 176.000 0.000 0.000 0.975 183 Q CA 1.665 57.483 55.803 0.024 0.000 0.836 183 Q CB -0.970 27.783 28.738 0.026 0.000 0.896 183 Q HN 0.777 nan 8.270 nan 0.000 0.428 184 I N 0.767 121.339 120.570 0.004 0.000 2.226 184 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 184 I C 2.588 178.598 176.117 -0.180 0.000 1.100 184 I CA 1.790 63.005 61.300 -0.142 0.000 1.374 184 I CB -0.385 37.470 38.000 -0.241 0.000 1.057 184 I HN 0.358 nan 8.210 nan 0.000 0.413 185 T N 0.380 114.950 114.554 0.027 0.000 2.720 185 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 185 T C 1.924 176.695 174.700 0.117 0.000 1.037 185 T CA 1.255 63.439 62.100 0.140 0.000 1.144 185 T CB -0.299 68.733 68.868 0.274 0.000 0.864 185 T HN 0.309 nan 8.240 nan 0.000 0.444 186 R N 1.129 121.676 120.500 0.078 0.000 2.293 186 R HA 0.078 4.417 4.340 -0.001 0.000 0.219 186 R C 1.499 177.869 176.300 0.117 0.000 1.091 186 R CA 0.633 56.779 56.100 0.077 0.000 1.004 186 R CB -0.028 30.189 30.300 -0.139 0.000 0.865 186 R HN 0.272 nan 8.270 nan 0.000 0.469 187 N N 0.184 118.903 118.700 0.032 0.000 2.205 187 N HA 0.112 4.852 4.740 -0.001 0.000 0.201 187 N C -0.198 175.294 175.510 -0.029 0.000 1.128 187 N CA 0.149 53.198 53.050 -0.002 0.000 0.867 187 N CB 0.715 39.167 38.487 -0.058 0.000 0.996 187 N HN 0.110 nan 8.380 nan 0.000 0.503 188 I N 2.278 122.836 120.570 -0.020 0.000 2.372 188 I HA 0.089 4.259 4.170 -0.001 0.000 0.298 188 I C -0.435 175.746 176.117 0.106 0.000 1.137 188 I CA 0.376 61.633 61.300 -0.070 0.000 1.314 188 I CB -0.116 37.812 38.000 -0.120 0.000 1.444 188 I HN -0.231 nan 8.210 nan 0.000 0.541 189 L N 5.378 126.631 121.223 0.049 0.000 2.422 189 L HA 0.388 4.728 4.340 -0.001 0.000 0.264 189 L C 0.063 176.945 176.870 0.020 0.000 0.984 189 L CA -0.812 54.085 54.840 0.095 0.000 0.819 189 L CB 2.340 44.446 42.059 0.077 0.000 1.330 189 L HN 0.441 nan 8.230 nan 0.000 0.410 190 E N 1.422 121.598 120.200 -0.041 0.000 2.467 190 E HA -0.037 4.313 4.350 -0.001 0.000 0.264 190 E C -0.476 176.109 176.600 -0.024 0.000 1.020 190 E CA -0.168 56.152 56.400 -0.134 0.000 0.945 190 E CB 0.463 29.845 29.700 -0.530 0.000 0.942 190 E HN 0.581 nan 8.360 nan 0.000 0.449 191 H N 2.655 121.717 119.070 -0.014 0.000 2.928 191 H HA 0.046 4.603 4.556 0.001 0.000 0.338 191 H C -0.148 175.252 175.328 0.121 0.000 1.047 191 H CA 0.194 56.211 56.048 -0.051 0.000 1.435 191 H CB 0.431 30.147 29.762 -0.076 0.000 1.428 191 H HN 0.687 nan 8.280 nan 0.000 0.590 192 H N -0.358 118.766 119.070 0.091 0.000 3.109 192 H HA -0.201 4.355 4.556 -0.000 0.000 0.245 192 H C -0.661 174.667 175.328 0.000 0.000 1.187 192 H CA 1.078 57.145 56.048 0.032 0.000 1.136 192 H CB -2.234 27.510 29.762 -0.029 0.000 1.243 192 H HN 0.820 nan 8.280 nan 0.000 0.328 193 H N 0.539 119.596 119.070 -0.022 0.000 2.499 193 H HA 0.386 4.942 4.556 -0.001 0.000 0.340 193 H C 1.037 176.373 175.328 0.013 0.000 1.148 193 H CA -0.300 55.709 56.048 -0.064 0.000 1.215 193 H CB 0.999 30.666 29.762 -0.159 0.000 1.529 193 H HN 0.370 nan 8.280 nan 0.000 0.510 194 H N -0.214 118.948 119.070 0.154 0.000 2.570 194 H HA 0.231 4.785 4.556 -0.002 0.000 0.342 194 H C -0.605 174.864 175.328 0.236 0.000 1.245 194 H CA -0.844 55.294 56.048 0.150 0.000 1.318 194 H CB 0.723 30.536 29.762 0.084 0.000 1.694 194 H HN 0.739 nan 8.280 nan 0.000 0.592 195 H N 0.569 119.792 119.070 0.256 0.000 2.848 195 H HA 0.144 4.700 4.556 0.000 0.000 0.317 195 H C -0.365 175.111 175.328 0.246 0.000 1.046 195 H CA 0.125 56.281 56.048 0.182 0.000 1.470 195 H CB 0.224 30.057 29.762 0.118 0.000 1.483 195 H HN 0.490 nan 8.280 nan 0.000 0.548 196 H N 0.000 118.839 119.070 -0.385 0.000 2.539 196 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 196 H CA 0.000 55.923 56.048 -0.208 0.000 1.023 196 H CB 0.000 29.642 29.762 -0.200 0.000 1.292 196 H HN 0.000 nan 8.280 nan 0.000 0.496