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 1tda_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVA 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 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.666 32.600 0.111 0.000 1.302 2 L N 3.070 124.379 121.223 0.143 0.000 1.970 2 L HA -0.147 4.193 4.340 0.001 0.000 0.212 2 L C 1.788 178.825 176.870 0.278 0.000 1.071 2 L CA 2.870 57.825 54.840 0.193 0.000 0.751 2 L CB -0.235 41.929 42.059 0.174 0.000 0.889 2 L HN 0.882 nan 8.230 nan 0.000 0.432 3 E N -1.431 118.926 120.200 0.261 0.000 2.526 3 E HA -0.204 4.147 4.350 0.001 0.000 0.198 3 E C 1.787 178.594 176.600 0.345 0.000 1.091 3 E CA 0.461 57.063 56.400 0.336 0.000 0.880 3 E CB -0.291 29.535 29.700 0.210 0.000 0.873 3 E HN 0.532 nan 8.360 nan 0.000 0.527 4 Q N 1.272 121.219 119.800 0.245 0.000 2.124 4 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 4 Q C -0.645 175.460 176.000 0.176 0.000 0.977 4 Q CA 1.491 57.407 55.803 0.187 0.000 0.850 4 Q CB -0.987 27.820 28.738 0.115 0.000 0.901 4 Q HN 0.322 nan 8.270 nan 0.000 0.429 5 P HA -0.145 nan 4.420 nan 0.000 0.226 5 P C 0.276 177.715 177.300 0.232 0.000 1.146 5 P CA 0.890 64.046 63.100 0.093 0.000 0.773 5 P CB -0.173 31.432 31.700 -0.158 0.000 0.772 6 Y N 0.461 120.914 120.300 0.254 0.000 2.114 6 Y HA -0.139 4.411 4.550 0.001 0.000 0.284 6 Y C 2.027 178.011 175.900 0.140 0.000 1.119 6 Y CA 1.493 59.740 58.100 0.245 0.000 1.108 6 Y CB -1.100 37.507 38.460 0.246 0.000 0.995 6 Y HN -0.249 nan 8.280 nan 0.000 0.491 7 L N 0.239 121.552 121.223 0.151 0.000 2.079 7 L HA -0.249 4.092 4.340 0.001 0.000 0.210 7 L C 2.057 178.888 176.870 -0.065 0.000 1.081 7 L CA 1.577 56.434 54.840 0.027 0.000 0.752 7 L CB -0.644 41.511 42.059 0.160 0.000 0.896 7 L HN 0.250 nan 8.230 nan 0.000 0.433 8 D N -0.012 120.379 120.400 -0.016 0.000 2.117 8 D HA -0.189 4.452 4.640 0.001 0.000 0.197 8 D C 2.285 178.528 176.300 -0.096 0.000 0.987 8 D CA 0.926 54.910 54.000 -0.028 0.000 0.829 8 D CB -0.166 40.648 40.800 0.024 0.000 0.961 8 D HN 0.210 nan 8.370 nan 0.000 0.460 9 L N 0.378 121.503 121.223 -0.163 0.000 2.013 9 L HA -0.273 4.068 4.340 0.001 0.000 0.212 9 L C 2.180 178.837 176.870 -0.354 0.000 1.073 9 L CA 1.692 56.315 54.840 -0.361 0.000 0.753 9 L CB -0.219 41.567 42.059 -0.455 0.000 0.890 9 L HN 0.023 nan 8.230 nan 0.000 0.432 10 A N -0.913 121.695 122.820 -0.353 0.000 1.968 10 A HA -0.221 4.099 4.320 0.001 0.000 0.217 10 A C 2.225 179.730 177.584 -0.132 0.000 1.169 10 A CA 1.553 53.447 52.037 -0.239 0.000 0.638 10 A CB -0.300 18.570 19.000 -0.217 0.000 0.812 10 A HN 0.327 nan 8.150 nan 0.000 0.446 11 K N -0.005 120.326 120.400 -0.114 0.000 2.026 11 K HA -0.148 4.173 4.320 0.001 0.000 0.208 11 K C 2.150 178.700 176.600 -0.082 0.000 1.048 11 K CA 1.823 58.068 56.287 -0.070 0.000 0.929 11 K CB -0.140 32.331 32.500 -0.049 0.000 0.713 11 K HN 0.452 nan 8.250 nan 0.000 0.439 12 K N 0.056 120.389 120.400 -0.112 0.000 2.009 12 K HA -0.149 4.171 4.320 0.001 0.000 0.210 12 K C 1.874 178.396 176.600 -0.130 0.000 1.049 12 K CA 1.596 57.810 56.287 -0.121 0.000 0.929 12 K CB -0.057 32.353 32.500 -0.150 0.000 0.714 12 K HN -0.033 nan 8.250 nan 0.000 0.440 13 V N 1.691 121.519 119.914 -0.144 0.000 2.261 13 V HA -0.271 3.850 4.120 0.001 0.000 0.246 13 V C 2.362 178.432 176.094 -0.039 0.000 1.047 13 V CA 1.644 63.890 62.300 -0.090 0.000 1.015 13 V CB -0.368 31.412 31.823 -0.071 0.000 0.642 13 V HN 0.361 nan 8.190 nan 0.000 0.446 14 L N 0.722 121.933 121.223 -0.021 0.000 2.021 14 L HA -0.272 4.069 4.340 0.001 0.000 0.215 14 L C 2.146 178.958 176.870 -0.097 0.000 1.074 14 L CA 2.607 57.445 54.840 -0.003 0.000 0.760 14 L CB -0.430 41.631 42.059 0.002 0.000 0.889 14 L HN 0.717 nan 8.230 nan 0.000 0.433 15 D N -3.574 116.764 120.400 -0.104 0.000 2.441 15 D HA -0.076 4.565 4.640 0.001 0.000 0.210 15 D C 1.571 177.780 176.300 -0.151 0.000 1.102 15 D CA 0.031 53.957 54.000 -0.123 0.000 0.840 15 D CB 0.131 40.881 40.800 -0.084 0.000 0.990 15 D HN 0.172 nan 8.370 nan 0.000 0.505 16 E N 0.209 120.313 120.200 -0.159 0.000 2.498 16 E HA 0.189 4.540 4.350 0.001 0.000 0.203 16 E C 0.851 177.278 176.600 -0.287 0.000 1.013 16 E CA -0.289 55.995 56.400 -0.193 0.000 0.927 16 E CB 0.766 30.382 29.700 -0.140 0.000 1.012 16 E HN 0.321 nan 8.360 nan 0.000 0.482 17 G N 0.447 109.103 108.800 -0.240 0.000 2.594 17 G HA2 0.126 4.086 3.960 0.001 0.000 0.243 17 G HA3 0.126 4.086 3.960 0.001 0.000 0.243 17 G C -0.653 174.102 174.900 -0.242 0.000 1.229 17 G CA -0.209 44.794 45.100 -0.161 0.000 0.843 17 G HN 0.165 nan 8.290 nan 0.000 0.578 18 H N -1.016 118.063 119.070 0.015 0.000 2.569 18 H HA 0.436 4.992 4.556 0.001 0.000 0.357 18 H C -1.047 174.382 175.328 0.168 0.000 1.153 18 H CA -0.846 55.237 56.048 0.058 0.000 1.193 18 H CB 1.781 31.569 29.762 0.044 0.000 1.602 18 H HN 0.407 nan 8.280 nan 0.000 0.523 19 F N 1.846 121.966 119.950 0.283 0.000 2.445 19 F HA 0.305 4.833 4.527 0.001 0.000 0.359 19 F C -0.022 175.851 175.800 0.122 0.000 1.101 19 F CA -0.341 57.824 58.000 0.276 0.000 1.177 19 F CB 0.370 39.532 39.000 0.270 0.000 1.110 19 F HN 0.354 nan 8.300 nan 0.000 0.522 20 K N 8.170 128.283 120.400 -0.480 0.000 2.339 20 K HA 0.406 4.727 4.320 0.001 0.000 0.264 20 K C -2.653 173.678 176.600 -0.450 0.000 0.986 20 K CA -2.320 53.767 56.287 -0.334 0.000 0.866 20 K CB 1.346 33.667 32.500 -0.299 0.000 1.103 20 K HN 0.245 nan 8.250 nan 0.000 0.441 21 P HA 0.103 nan 4.420 nan 0.000 0.275 21 P C -1.089 175.985 177.300 -0.376 0.000 1.276 21 P CA 0.048 63.099 63.100 -0.080 0.000 0.782 21 P CB 0.759 32.499 31.700 0.066 0.000 0.851 22 D N 0.759 120.969 120.400 -0.317 0.000 2.489 22 D HA 0.039 4.679 4.640 0.001 0.000 0.343 22 D C 1.222 177.436 176.300 -0.143 0.000 1.295 22 D CA -0.285 53.560 54.000 -0.258 0.000 0.908 22 D CB -0.052 40.601 40.800 -0.245 0.000 1.382 22 D HN -0.002 nan 8.370 nan 0.000 0.468 23 R N 0.380 120.828 120.500 -0.087 0.000 1.963 23 R HA 0.251 4.592 4.340 0.001 0.000 0.193 23 R C 0.341 176.662 176.300 0.034 0.000 1.437 23 R CA 1.223 57.331 56.100 0.013 0.000 1.176 23 R CB -0.525 29.810 30.300 0.058 0.000 0.864 23 R HN 0.122 nan 8.270 nan 0.000 0.495 24 T N 0.456 115.044 114.554 0.056 0.000 3.442 24 T HA 0.255 4.606 4.350 0.001 0.000 0.295 24 T C -0.282 174.516 174.700 0.164 0.000 1.007 24 T CA -0.263 61.879 62.100 0.070 0.000 0.962 24 T CB -0.248 68.608 68.868 -0.019 0.000 1.187 24 T HN 0.460 nan 8.240 nan 0.000 0.490 25 H N -0.017 119.056 119.070 0.005 0.000 4.711 25 H HA -0.296 4.261 4.556 0.001 0.000 0.061 25 H C 1.589 176.941 175.328 0.040 0.000 0.620 25 H CA 1.781 57.847 56.048 0.030 0.000 0.908 25 H CB -1.538 28.250 29.762 0.043 0.000 0.416 25 H HN 0.490 nan 8.280 nan 0.000 0.813 26 T N -0.682 113.972 114.554 0.166 0.000 13.483 26 T HA -0.289 4.062 4.350 0.001 0.000 0.419 26 T C 0.843 175.631 174.700 0.146 0.000 1.441 26 T CA 3.403 65.569 62.100 0.110 0.000 2.353 26 T CB -1.475 67.442 68.868 0.081 0.000 2.796 26 T HN 1.502 nan 8.240 nan 0.000 0.552 27 G N -0.109 108.713 108.800 0.036 0.000 2.387 27 G HA2 0.556 4.516 3.960 0.001 0.000 0.294 27 G HA3 0.556 4.516 3.960 0.001 0.000 0.294 27 G C -1.093 173.531 174.900 -0.461 0.000 1.509 27 G CA 0.451 45.446 45.100 -0.175 0.000 0.806 27 G HN 1.281 nan 8.290 nan 0.000 0.546 28 T N -1.924 112.083 114.554 -0.910 0.000 2.894 28 T HA 0.658 5.009 4.350 0.001 0.000 0.309 28 T C -1.785 172.577 174.700 -0.565 0.000 1.208 28 T CA -0.828 60.854 62.100 -0.697 0.000 1.016 28 T CB 1.956 70.408 68.868 -0.694 0.000 1.192 28 T HN 0.580 nan 8.240 nan 0.000 0.491 29 Y N 1.471 121.659 120.300 -0.187 0.000 2.335 29 Y HA 0.699 5.249 4.550 0.001 0.000 0.338 29 Y C 0.482 176.354 175.900 -0.048 0.000 0.977 29 Y CA -1.345 56.706 58.100 -0.081 0.000 1.114 29 Y CB 1.706 40.158 38.460 -0.013 0.000 1.182 29 Y HN 0.987 nan 8.280 nan 0.000 0.463 30 S N 4.055 119.860 115.700 0.174 0.000 2.548 30 S HA 0.834 5.305 4.470 0.001 0.000 0.276 30 S C -0.823 173.902 174.600 0.208 0.000 1.129 30 S CA -0.902 57.378 58.200 0.134 0.000 0.931 30 S CB 1.531 64.775 63.200 0.073 0.000 1.068 30 S HN 0.603 nan 8.310 nan 0.000 0.480 31 I N -0.830 119.819 120.570 0.132 0.000 2.603 31 I HA 0.780 4.951 4.170 0.001 0.000 0.300 31 I C -1.468 174.773 176.117 0.207 0.000 1.017 31 I CA -1.069 60.324 61.300 0.154 0.000 1.098 31 I CB 1.563 39.565 38.000 0.002 0.000 1.279 31 I HN 0.591 nan 8.210 nan 0.000 0.437 32 F N 4.709 124.692 119.950 0.055 0.000 2.332 32 F HA 0.758 5.286 4.527 0.001 0.000 0.368 32 F C 0.348 176.195 175.800 0.079 0.000 1.110 32 F CA -0.537 57.496 58.000 0.054 0.000 1.087 32 F CB 0.659 39.687 39.000 0.046 0.000 1.235 32 F HN 0.914 nan 8.300 nan 0.000 0.470 33 G N 4.193 112.750 108.800 -0.404 0.000 3.444 33 G HA2 0.214 4.175 3.960 0.001 0.000 0.685 33 G HA3 0.214 4.175 3.960 0.001 0.000 0.685 33 G C -1.913 172.994 174.900 0.012 0.000 1.145 33 G CA -0.811 44.109 45.100 -0.299 0.000 0.973 33 G HN 1.214 nan 8.290 nan 0.000 0.525 34 H N 0.928 119.971 119.070 -0.045 0.000 3.163 34 H HA 0.475 5.032 4.556 0.001 0.000 0.322 34 H C -0.270 175.115 175.328 0.096 0.000 1.047 34 H CA -0.407 55.659 56.048 0.029 0.000 1.418 34 H CB 1.140 30.908 29.762 0.011 0.000 2.016 34 H HN 0.610 nan 8.280 nan 0.000 0.454 35 Q N 3.373 123.011 119.800 -0.269 0.000 2.199 35 Q HA 0.506 4.847 4.340 0.001 0.000 0.232 35 Q C -0.786 174.980 176.000 -0.388 0.000 0.969 35 Q CA -1.082 54.582 55.803 -0.231 0.000 0.925 35 Q CB 2.564 31.178 28.738 -0.207 0.000 1.198 35 Q HN 0.715 nan 8.270 nan 0.000 0.494 36 M N 0.694 120.155 119.600 -0.231 0.000 2.325 36 M HA 0.368 4.849 4.480 0.001 0.000 0.285 36 M C -1.882 174.216 176.300 -0.336 0.000 1.119 36 M CA -0.246 54.925 55.300 -0.216 0.000 0.959 36 M CB 1.935 34.596 32.600 0.101 0.000 1.737 36 M HN 0.483 nan 8.290 nan 0.000 0.486 37 R N 3.066 123.280 120.500 -0.476 0.000 2.732 37 R HA 0.786 5.126 4.340 0.001 0.000 0.278 37 R C -1.736 174.083 176.300 -0.801 0.000 0.976 37 R CA -0.596 55.227 56.100 -0.462 0.000 0.963 37 R CB 1.834 31.980 30.300 -0.258 0.000 1.150 37 R HN 0.547 nan 8.270 nan 0.000 0.478 38 F N 0.043 120.020 119.950 0.044 0.000 2.557 38 F HA 0.149 4.676 4.527 0.001 0.000 0.316 38 F C -0.135 175.717 175.800 0.087 0.000 1.141 38 F CA -1.047 57.012 58.000 0.098 0.000 0.922 38 F CB 1.811 40.918 39.000 0.179 0.000 1.194 38 F HN 0.346 nan 8.300 nan 0.000 0.443 39 D N 4.079 124.596 120.400 0.194 0.000 2.365 39 D HA 0.187 4.828 4.640 0.001 0.000 0.237 39 D C 0.649 177.054 176.300 0.174 0.000 1.190 39 D CA 0.020 54.107 54.000 0.145 0.000 0.867 39 D CB 0.946 41.803 40.800 0.094 0.000 1.050 39 D HN 0.614 nan 8.370 nan 0.000 0.491 40 L N 2.962 124.286 121.223 0.168 0.000 2.711 40 L HA -0.070 4.270 4.340 0.001 0.000 0.242 40 L C 1.838 178.814 176.870 0.178 0.000 1.153 40 L CA 0.329 55.271 54.840 0.171 0.000 0.898 40 L CB -0.410 41.702 42.059 0.088 0.000 1.044 40 L HN 0.354 nan 8.230 nan 0.000 0.437 41 S N -2.206 113.578 115.700 0.140 0.000 2.517 41 S HA 0.064 4.535 4.470 0.001 0.000 0.214 41 S C 1.740 176.412 174.600 0.120 0.000 0.991 41 S CA -0.410 57.866 58.200 0.126 0.000 0.906 41 S CB 0.256 63.512 63.200 0.094 0.000 0.789 41 S HN 0.267 nan 8.310 nan 0.000 0.513 42 K N 1.517 121.991 120.400 0.124 0.000 2.078 42 K HA 0.387 4.708 4.320 0.001 0.000 0.203 42 K C 1.264 177.937 176.600 0.122 0.000 1.043 42 K CA 1.102 57.456 56.287 0.111 0.000 0.960 42 K CB -0.484 32.082 32.500 0.109 0.000 0.761 42 K HN 0.479 nan 8.250 nan 0.000 0.448 43 G N 0.177 109.063 108.800 0.143 0.000 2.570 43 G HA2 0.363 4.324 3.960 0.001 0.000 0.310 43 G HA3 0.363 4.324 3.960 0.001 0.000 0.310 43 G C -1.848 173.145 174.900 0.154 0.000 1.266 43 G CA -0.775 44.410 45.100 0.142 0.000 0.825 43 G HN 0.032 nan 8.290 nan 0.000 0.483 44 F N 2.773 122.729 119.950 0.010 0.000 2.410 44 F HA 0.611 5.138 4.527 0.001 0.000 0.349 44 F C -1.706 174.071 175.800 -0.038 0.000 1.117 44 F CA -2.743 55.235 58.000 -0.036 0.000 1.104 44 F CB 2.373 41.263 39.000 -0.183 0.000 1.122 44 F HN 0.093 nan 8.300 nan 0.000 0.483 45 P HA 0.079 nan 4.420 nan 0.000 0.214 45 P C -0.668 176.363 177.300 -0.448 0.000 1.807 45 P CA -0.046 62.776 63.100 -0.464 0.000 0.921 45 P CB 0.157 31.492 31.700 -0.607 0.000 1.835 46 L N 1.550 122.612 121.223 -0.269 0.000 2.278 46 L HA 0.178 4.519 4.340 0.001 0.000 0.287 46 L C 0.222 177.079 176.870 -0.021 0.000 1.072 46 L CA -0.518 54.268 54.840 -0.091 0.000 0.819 46 L CB 0.131 42.143 42.059 -0.078 0.000 1.176 46 L HN 0.048 nan 8.230 nan 0.000 0.435 47 L N 5.438 126.640 121.223 -0.035 0.000 2.584 47 L HA 0.001 4.342 4.340 0.001 0.000 0.272 47 L C 1.453 178.470 176.870 0.245 0.000 1.195 47 L CA 0.379 55.238 54.840 0.032 0.000 0.920 47 L CB 0.243 42.229 42.059 -0.121 0.000 1.173 47 L HN 0.836 nan 8.230 nan 0.000 0.489 48 T N -2.838 111.869 114.554 0.256 0.000 3.023 48 T HA -0.106 4.245 4.350 0.001 0.000 0.266 48 T C 1.516 176.362 174.700 0.242 0.000 1.093 48 T CA 0.955 63.207 62.100 0.254 0.000 1.129 48 T CB -0.335 68.653 68.868 0.200 0.000 0.899 48 T HN 0.743 nan 8.240 nan 0.000 0.491 49 T N 0.198 114.872 114.554 0.201 0.000 3.148 49 T HA 0.202 4.553 4.350 0.001 0.000 0.253 49 T C 0.341 175.099 174.700 0.096 0.000 1.134 49 T CA -0.369 61.836 62.100 0.175 0.000 1.051 49 T CB -0.588 68.332 68.868 0.086 0.000 0.959 49 T HN 0.783 nan 8.240 nan 0.000 0.525 50 K N -0.079 120.377 120.400 0.093 0.000 2.557 50 K HA 0.422 4.742 4.320 0.001 0.000 0.257 50 K C -1.315 175.317 176.600 0.054 0.000 0.933 50 K CA -1.105 55.218 56.287 0.061 0.000 0.820 50 K CB 1.562 34.065 32.500 0.005 0.000 1.330 50 K HN -0.141 nan 8.250 nan 0.000 0.432 51 K N 2.040 122.456 120.400 0.027 0.000 2.473 51 K HA 0.037 4.357 4.320 0.001 0.000 0.277 51 K C -0.861 175.770 176.600 0.050 0.000 1.052 51 K CA 0.101 56.408 56.287 0.033 0.000 1.114 51 K CB 0.372 32.866 32.500 -0.009 0.000 0.869 51 K HN 0.431 nan 8.250 nan 0.000 0.481 52 V N 7.037 127.049 119.914 0.163 0.000 2.604 52 V HA 0.270 4.391 4.120 0.001 0.000 0.305 52 V C -2.289 173.816 176.094 0.018 0.000 1.043 52 V CA -2.043 60.196 62.300 -0.101 0.000 0.888 52 V CB 1.767 33.468 31.823 -0.204 0.000 0.995 52 V HN 0.746 nan 8.190 nan 0.000 0.429 53 P HA 0.147 nan 4.420 nan 0.000 0.263 53 P C 0.535 177.964 177.300 0.215 0.000 1.601 53 P CA -0.107 63.080 63.100 0.145 0.000 1.161 53 P CB -0.104 31.711 31.700 0.191 0.000 1.730 54 F N 3.073 123.028 119.950 0.009 0.000 2.154 54 F HA -0.182 4.346 4.527 0.001 0.000 0.301 54 F C 2.111 177.911 175.800 -0.001 0.000 1.087 54 F CA 2.351 60.328 58.000 -0.038 0.000 1.274 54 F CB -0.564 38.331 39.000 -0.175 0.000 1.009 54 F HN 0.282 nan 8.300 nan 0.000 0.485 55 G N -0.119 108.707 108.800 0.043 0.000 2.448 55 G HA2 -0.137 3.823 3.960 0.001 0.000 0.218 55 G HA3 -0.137 3.823 3.960 0.001 0.000 0.218 55 G C 1.679 176.525 174.900 -0.089 0.000 1.135 55 G CA 0.556 45.624 45.100 -0.053 0.000 0.784 55 G HN 0.392 nan 8.290 nan 0.000 0.543 56 L N -0.176 121.050 121.223 0.006 0.000 2.291 56 L HA 0.138 4.479 4.340 0.001 0.000 0.214 56 L C 2.591 179.389 176.870 -0.120 0.000 1.120 56 L CA 0.574 55.404 54.840 -0.017 0.000 0.799 56 L CB -0.232 41.910 42.059 0.139 0.000 0.925 56 L HN 0.265 nan 8.230 nan 0.000 0.446 57 I N 0.355 120.853 120.570 -0.120 0.000 2.260 57 I HA -0.252 3.919 4.170 0.001 0.000 0.237 57 I C 2.384 178.284 176.117 -0.362 0.000 1.075 57 I CA 0.927 62.101 61.300 -0.211 0.000 1.376 57 I CB -0.048 37.845 38.000 -0.178 0.000 1.107 57 I HN 0.177 nan 8.210 nan 0.000 0.420 58 K N 0.025 120.077 120.400 -0.579 0.000 2.442 58 K HA -0.052 4.268 4.320 0.001 0.000 0.198 58 K C 1.865 178.291 176.600 -0.290 0.000 1.044 58 K CA 1.307 57.313 56.287 -0.469 0.000 0.948 58 K CB -0.173 32.011 32.500 -0.528 0.000 0.762 58 K HN 0.038 nan 8.250 nan 0.000 0.472 59 S N 0.927 116.461 115.700 -0.278 0.000 2.348 59 S HA -0.106 4.365 4.470 0.001 0.000 0.219 59 S C 1.904 176.353 174.600 -0.252 0.000 1.033 59 S CA 0.720 58.747 58.200 -0.289 0.000 0.974 59 S CB -0.209 62.783 63.200 -0.347 0.000 0.868 59 S HN 0.529 nan 8.310 nan 0.000 0.459 60 E N 0.156 120.173 120.200 -0.305 0.000 2.130 60 E HA -0.196 4.154 4.350 0.001 0.000 0.196 60 E C 2.009 178.244 176.600 -0.609 0.000 0.998 60 E CA 1.127 57.262 56.400 -0.442 0.000 0.806 60 E CB -0.144 29.369 29.700 -0.312 0.000 0.738 60 E HN 0.365 nan 8.360 nan 0.000 0.459 61 L N 0.608 121.641 121.223 -0.316 0.000 2.109 61 L HA -0.082 4.258 4.340 0.001 0.000 0.207 61 L C 2.230 179.051 176.870 -0.081 0.000 1.086 61 L CA 1.026 55.784 54.840 -0.137 0.000 0.760 61 L CB -0.169 41.856 42.059 -0.056 0.000 0.910 61 L HN 0.165 nan 8.230 nan 0.000 0.437 62 L N -2.143 119.019 121.223 -0.102 0.000 2.265 62 L HA -0.232 4.108 4.340 0.001 0.000 0.215 62 L C 2.219 178.868 176.870 -0.368 0.000 1.117 62 L CA 0.922 55.695 54.840 -0.111 0.000 0.782 62 L CB -0.589 41.432 42.059 -0.064 0.000 0.914 62 L HN 0.511 nan 8.230 nan 0.000 0.441 63 W N 0.587 121.580 121.300 -0.512 0.000 2.378 63 W HA -0.175 4.485 4.660 0.001 0.000 0.313 63 W C 2.334 178.682 176.519 -0.285 0.000 1.197 63 W CA 1.066 58.086 57.345 -0.540 0.000 1.304 63 W CB -0.454 28.742 29.460 -0.440 0.000 1.148 63 W HN -0.029 nan 8.180 nan 0.000 0.494 64 F N 0.369 120.246 119.950 -0.122 0.000 2.010 64 F HA -0.233 4.295 4.527 0.001 0.000 0.296 64 F C 2.337 178.090 175.800 -0.078 0.000 1.146 64 F CA 1.305 59.133 58.000 -0.287 0.000 1.181 64 F CB -1.794 36.997 39.000 -0.348 0.000 0.965 64 F HN -0.206 nan 8.300 nan 0.000 0.480 65 L N -0.041 121.353 121.223 0.285 0.000 2.089 65 L HA -0.259 4.081 4.340 0.001 0.000 0.213 65 L C 2.279 179.178 176.870 0.048 0.000 1.079 65 L CA 1.848 56.813 54.840 0.209 0.000 0.758 65 L CB -1.302 40.963 42.059 0.343 0.000 0.891 65 L HN 0.333 nan 8.230 nan 0.000 0.433 66 H N -1.278 117.715 119.070 -0.129 0.000 2.562 66 H HA 0.144 4.700 4.556 0.001 0.000 0.272 66 H C 1.495 176.677 175.328 -0.244 0.000 1.019 66 H CA 0.177 56.106 56.048 -0.199 0.000 1.160 66 H CB -0.102 29.501 29.762 -0.265 0.000 1.334 66 H HN 0.493 nan 8.280 nan 0.000 0.611 67 G N 1.508 110.221 108.800 -0.145 0.000 2.155 67 G HA2 -0.281 3.680 3.960 0.001 0.000 0.257 67 G HA3 -0.281 3.680 3.960 0.001 0.000 0.257 67 G C -0.079 174.662 174.900 -0.266 0.000 0.983 67 G CA 0.325 45.314 45.100 -0.186 0.000 0.676 67 G HN 0.420 nan 8.290 nan 0.000 0.528 68 D N -0.196 119.972 120.400 -0.387 0.000 2.341 68 D HA 0.551 5.192 4.640 0.001 0.000 0.245 68 D C 1.711 177.437 176.300 -0.957 0.000 1.106 68 D CA 0.937 54.605 54.000 -0.554 0.000 0.905 68 D CB 1.041 41.533 40.800 -0.514 0.000 1.202 68 D HN 0.389 nan 8.370 nan 0.000 0.426 69 T N -1.113 113.095 114.554 -0.577 0.000 3.073 69 T HA 0.078 4.429 4.350 0.001 0.000 0.264 69 T C 0.664 175.408 174.700 0.074 0.000 0.893 69 T CA -0.507 61.301 62.100 -0.487 0.000 0.863 69 T CB 0.041 68.719 68.868 -0.317 0.000 1.247 69 T HN 0.251 nan 8.240 nan 0.000 0.546 70 N N 1.262 120.080 118.700 0.197 0.000 2.520 70 N HA 0.249 4.990 4.740 0.001 0.000 0.273 70 N C 0.734 176.524 175.510 0.467 0.000 1.155 70 N CA -0.133 53.090 53.050 0.289 0.000 0.967 70 N CB 1.217 39.808 38.487 0.173 0.000 1.092 70 N HN 0.029 nan 8.380 nan 0.000 0.457 71 I N 4.008 124.751 120.570 0.289 0.000 2.226 71 I HA -0.197 3.974 4.170 0.001 0.000 0.245 71 I C 2.550 178.675 176.117 0.013 0.000 1.100 71 I CA 1.025 62.405 61.300 0.133 0.000 1.374 71 I CB -0.293 37.821 38.000 0.190 0.000 1.057 71 I HN 0.636 nan 8.210 nan 0.000 0.413 72 R N -0.485 120.049 120.500 0.057 0.000 2.174 72 R HA -0.293 4.048 4.340 0.001 0.000 0.253 72 R C 2.374 178.690 176.300 0.025 0.000 1.165 72 R CA 2.045 58.147 56.100 0.003 0.000 0.984 72 R CB -0.593 29.728 30.300 0.035 0.000 0.873 72 R HN 0.356 nan 8.270 nan 0.000 0.456 73 F N 1.000 120.935 119.950 -0.025 0.000 2.102 73 F HA -0.173 4.355 4.527 0.001 0.000 0.298 73 F C 1.827 177.600 175.800 -0.046 0.000 1.105 73 F CA 1.547 59.548 58.000 0.002 0.000 1.239 73 F CB -0.387 38.662 39.000 0.082 0.000 0.991 73 F HN -0.026 nan 8.300 nan 0.000 0.474 74 L N -0.334 120.690 121.223 -0.333 0.000 2.056 74 L HA -0.212 4.128 4.340 0.001 0.000 0.207 74 L C 2.424 179.053 176.870 -0.402 0.000 1.078 74 L CA 1.127 55.677 54.840 -0.483 0.000 0.749 74 L CB -0.773 40.930 42.059 -0.593 0.000 0.901 74 L HN 0.179 nan 8.230 nan 0.000 0.433 75 L N -0.695 120.323 121.223 -0.342 0.000 2.362 75 L HA -0.165 4.176 4.340 0.001 0.000 0.219 75 L C 2.126 178.794 176.870 -0.337 0.000 1.134 75 L CA 0.718 55.346 54.840 -0.353 0.000 0.807 75 L CB -0.400 41.496 42.059 -0.272 0.000 0.927 75 L HN 0.346 nan 8.230 nan 0.000 0.447 76 Q N -0.995 118.586 119.800 -0.364 0.000 2.482 76 Q HA -0.087 4.254 4.340 0.001 0.000 0.209 76 Q C 0.441 175.971 176.000 -0.784 0.000 0.961 76 Q CA 0.607 56.133 55.803 -0.462 0.000 0.945 76 Q CB 0.092 28.579 28.738 -0.418 0.000 1.012 76 Q HN 0.578 nan 8.270 nan 0.000 0.515 77 H N -0.960 117.869 119.070 -0.402 0.000 2.767 77 H HA 0.291 4.847 4.556 0.001 0.000 0.260 77 H C -0.475 174.694 175.328 -0.264 0.000 1.172 77 H CA -0.381 55.456 56.048 -0.351 0.000 1.048 77 H CB 0.706 30.178 29.762 -0.484 0.000 1.697 77 H HN -0.014 nan 8.280 nan 0.000 0.606 78 R N 1.648 122.012 120.500 -0.227 0.000 3.422 78 R HA -0.176 4.164 4.340 0.001 0.000 0.267 78 R C -1.160 175.025 176.300 -0.192 0.000 1.074 78 R CA 0.148 56.157 56.100 -0.151 0.000 0.718 78 R CB -1.522 28.760 30.300 -0.030 0.000 1.157 78 R HN 0.342 nan 8.270 nan 0.000 0.440 79 N N 0.566 119.042 118.700 -0.373 0.000 2.569 79 N HA 0.109 4.850 4.740 0.001 0.000 0.254 79 N C -0.492 174.790 175.510 -0.379 0.000 1.004 79 N CA -0.349 52.523 53.050 -0.297 0.000 0.904 79 N CB 0.536 38.870 38.487 -0.255 0.000 1.165 79 N HN 0.256 nan 8.380 nan 0.000 0.513 80 H N 4.401 123.444 119.070 -0.045 0.000 2.550 80 H HA 0.217 4.774 4.556 0.001 0.000 0.304 80 H C 1.249 176.567 175.328 -0.017 0.000 1.086 80 H CA -0.182 55.853 56.048 -0.022 0.000 1.089 80 H CB 0.926 30.673 29.762 -0.024 0.000 1.528 80 H HN 0.535 nan 8.280 nan 0.000 0.539 81 I N -1.485 119.103 120.570 0.029 0.000 2.876 81 I HA -0.140 4.031 4.170 0.001 0.000 0.264 81 I C 1.162 177.161 176.117 -0.196 0.000 1.204 81 I CA 0.902 62.146 61.300 -0.093 0.000 1.485 81 I CB -0.246 37.646 38.000 -0.180 0.000 1.103 81 I HN 0.317 nan 8.210 nan 0.000 0.446 82 W N 1.135 122.513 121.300 0.130 0.000 3.058 82 W HA 0.093 4.753 4.660 0.001 0.000 0.306 82 W C 1.774 178.579 176.519 0.476 0.000 1.188 82 W CA -0.375 57.189 57.345 0.364 0.000 1.651 82 W CB 0.017 29.534 29.460 0.094 0.000 1.051 82 W HN 0.018 nan 8.180 nan 0.000 0.592 83 D N 0.941 121.583 120.400 0.403 0.000 2.154 83 D HA -0.264 4.377 4.640 0.001 0.000 0.190 83 D C 1.704 178.145 176.300 0.234 0.000 1.003 83 D CA 1.811 56.012 54.000 0.335 0.000 0.849 83 D CB -0.453 40.465 40.800 0.196 0.000 0.942 83 D HN 0.251 nan 8.370 nan 0.000 0.446 84 E N -0.636 119.566 120.200 0.003 0.000 2.130 84 E HA -0.194 4.157 4.350 0.001 0.000 0.196 84 E C 2.204 178.741 176.600 -0.105 0.000 0.998 84 E CA 0.943 57.217 56.400 -0.211 0.000 0.806 84 E CB -0.180 29.267 29.700 -0.422 0.000 0.738 84 E HN 0.471 nan 8.360 nan 0.000 0.459 85 W N 0.767 122.192 121.300 0.210 0.000 2.329 85 W HA -0.204 4.456 4.660 0.001 0.000 0.324 85 W C 2.696 179.375 176.519 0.267 0.000 1.222 85 W CA 1.049 58.547 57.345 0.254 0.000 1.270 85 W CB -0.753 28.913 29.460 0.343 0.000 1.167 85 W HN 0.055 nan 8.180 nan 0.000 0.467 86 A N -0.371 122.786 122.820 0.560 0.000 1.908 86 A HA -0.230 4.090 4.320 0.001 0.000 0.218 86 A C 1.839 179.559 177.584 0.227 0.000 1.181 86 A CA 1.667 53.987 52.037 0.473 0.000 0.627 86 A CB -1.285 18.095 19.000 0.633 0.000 0.818 86 A HN 0.364 nan 8.150 nan 0.000 0.445 87 F N 0.717 120.505 119.950 -0.270 0.000 2.134 87 F HA -0.135 4.392 4.527 0.001 0.000 0.299 87 F C 2.279 177.904 175.800 -0.291 0.000 1.097 87 F CA 2.001 59.492 58.000 -0.850 0.000 1.264 87 F CB -0.141 38.303 39.000 -0.927 0.000 1.001 87 F HN 0.301 nan 8.300 nan 0.000 0.479 88 E N 1.013 121.387 120.200 0.290 0.000 2.049 88 E HA -0.312 4.039 4.350 0.001 0.000 0.198 88 E C 2.187 178.846 176.600 0.098 0.000 1.007 88 E CA 1.594 58.198 56.400 0.341 0.000 0.809 88 E CB -0.466 29.423 29.700 0.315 0.000 0.749 88 E HN 0.407 nan 8.360 nan 0.000 0.450 89 K N 0.011 120.498 120.400 0.146 0.000 2.515 89 K HA -0.119 4.201 4.320 0.001 0.000 0.196 89 K C 1.969 178.663 176.600 0.158 0.000 1.038 89 K CA 0.706 57.089 56.287 0.159 0.000 0.967 89 K CB -0.248 32.400 32.500 0.247 0.000 0.780 89 K HN 0.359 nan 8.250 nan 0.000 0.483 90 W N 0.070 121.214 121.300 -0.261 0.000 2.526 90 W HA -0.049 4.612 4.660 0.001 0.000 0.294 90 W C 0.774 176.893 176.519 -0.665 0.000 1.181 90 W CA 0.149 57.107 57.345 -0.644 0.000 1.373 90 W CB -0.053 28.881 29.460 -0.876 0.000 1.112 90 W HN -0.251 nan 8.180 nan 0.000 0.545 91 V N 3.767 122.900 119.914 -1.302 0.000 3.590 91 V HA -0.224 3.897 4.120 0.001 0.000 0.272 91 V C 2.012 177.707 176.094 -0.666 0.000 1.233 91 V CA 1.815 63.136 62.300 -1.633 0.000 1.182 91 V CB -1.081 29.974 31.823 -1.280 0.000 0.901 91 V HN 0.258 nan 8.190 nan 0.000 0.485 92 K N 0.488 120.660 120.400 -0.380 0.000 1.992 92 K HA 0.068 4.388 4.320 0.001 0.000 0.210 92 K C 1.028 177.588 176.600 -0.067 0.000 1.036 92 K CA 1.147 57.366 56.287 -0.114 0.000 0.946 92 K CB -0.282 32.214 32.500 -0.008 0.000 0.742 92 K HN 0.305 nan 8.250 nan 0.000 0.442 93 S N -0.313 115.357 115.700 -0.050 0.000 2.588 93 S HA 0.396 4.866 4.470 0.001 0.000 0.275 93 S C -1.810 172.781 174.600 -0.016 0.000 1.130 93 S CA -0.688 57.505 58.200 -0.013 0.000 0.855 93 S CB 0.698 63.919 63.200 0.035 0.000 1.116 93 S HN 0.511 nan 8.310 nan 0.000 0.472 94 D N 2.003 122.389 120.400 -0.022 0.000 10.741 94 D HA -0.157 4.484 4.640 0.001 0.000 0.335 94 D C 0.578 176.887 176.300 0.015 0.000 3.086 94 D CA 1.516 55.536 54.000 0.034 0.000 2.694 94 D CB -0.377 40.521 40.800 0.163 0.000 1.174 94 D HN 1.038 nan 8.370 nan 0.000 0.923 95 E N 0.160 120.351 120.200 -0.015 0.000 5.171 95 E HA -0.390 3.961 4.350 0.001 0.000 0.184 95 E C 0.002 176.422 176.600 -0.300 0.000 1.101 95 E CA 1.516 57.998 56.400 0.136 0.000 2.026 95 E CB -1.109 28.953 29.700 0.602 0.000 1.810 95 E HN 0.509 nan 8.360 nan 0.000 0.414 96 Y N 2.952 122.823 120.300 -0.715 0.000 2.754 96 Y HA 0.096 4.647 4.550 0.001 0.000 0.349 96 Y C -0.596 174.785 175.900 -0.866 0.000 1.179 96 Y CA 0.772 58.333 58.100 -0.898 0.000 1.538 96 Y CB 0.053 37.803 38.460 -1.183 0.000 1.200 96 Y HN 0.111 nan 8.280 nan 0.000 0.522 97 H N 4.604 123.406 119.070 -0.446 0.000 2.596 97 H HA 0.494 5.050 4.556 0.001 0.000 0.240 97 H C 0.168 175.224 175.328 -0.453 0.000 1.406 97 H CA -0.117 55.688 56.048 -0.405 0.000 1.504 97 H CB 0.529 30.209 29.762 -0.138 0.000 1.688 97 H HN 0.787 nan 8.280 nan 0.000 0.546 98 G N 1.312 109.611 108.800 -0.835 0.000 2.490 98 G HA2 0.243 4.204 3.960 0.001 0.000 0.308 98 G HA3 0.243 4.204 3.960 0.001 0.000 0.308 98 G C -2.823 171.811 174.900 -0.443 0.000 1.286 98 G CA -1.032 43.811 45.100 -0.428 0.000 0.825 98 G HN -0.002 nan 8.290 nan 0.000 0.479 99 P HA 0.235 nan 4.420 nan 0.000 0.220 99 P C 0.086 177.568 177.300 0.304 0.000 1.806 99 P CA -0.128 63.070 63.100 0.164 0.000 0.976 99 P CB 0.602 32.434 31.700 0.221 0.000 1.952 100 D N 1.673 122.214 120.400 0.234 0.000 5.173 100 D HA -0.289 4.352 4.640 0.001 0.000 0.280 100 D C 0.788 177.315 176.300 0.378 0.000 1.851 100 D CA 2.109 56.297 54.000 0.312 0.000 0.994 100 D CB -1.001 39.891 40.800 0.153 0.000 0.545 100 D HN 0.315 nan 8.370 nan 0.000 1.129 101 M N -0.356 119.510 119.600 0.442 0.000 2.212 101 M HA -0.205 4.275 4.480 0.001 0.000 0.193 101 M C -0.381 176.116 176.300 0.329 0.000 0.493 101 M CA 0.884 56.549 55.300 0.608 0.000 0.427 101 M CB -1.734 31.386 32.600 0.867 0.000 1.120 101 M HN -0.064 nan 8.290 nan 0.000 0.929 102 T N 0.392 115.018 114.554 0.120 0.000 2.907 102 T HA 0.258 4.609 4.350 0.001 0.000 0.298 102 T C 0.829 175.453 174.700 -0.127 0.000 1.017 102 T CA -0.163 61.909 62.100 -0.048 0.000 1.118 102 T CB 0.806 69.655 68.868 -0.032 0.000 0.948 102 T HN 0.554 nan 8.240 nan 0.000 0.531 103 D N 0.702 120.933 120.400 -0.282 0.000 2.882 103 D HA -0.185 4.456 4.640 0.001 0.000 0.229 103 D C 0.870 176.979 176.300 -0.318 0.000 1.167 103 D CA 0.796 54.602 54.000 -0.323 0.000 0.759 103 D CB -1.379 39.455 40.800 0.056 0.000 1.088 103 D HN 0.649 nan 8.370 nan 0.000 0.425 104 F N -0.767 119.216 119.950 0.056 0.000 2.202 104 F HA 0.053 4.580 4.527 0.001 0.000 0.301 104 F C 1.937 177.650 175.800 -0.146 0.000 1.082 104 F CA 0.754 58.886 58.000 0.220 0.000 1.313 104 F CB -0.997 38.136 39.000 0.222 0.000 1.024 104 F HN 0.056 nan 8.300 nan 0.000 0.495 105 G N -0.157 108.554 108.800 -0.148 0.000 3.003 105 G HA2 0.345 4.306 3.960 0.001 0.000 0.266 105 G HA3 0.345 4.306 3.960 0.001 0.000 0.266 105 G C -0.011 174.631 174.900 -0.429 0.000 0.755 105 G CA 0.246 45.219 45.100 -0.211 0.000 2.061 105 G HN 0.642 nan 8.290 nan 0.000 0.599 106 H N -0.562 118.522 119.070 0.024 0.000 1.795 106 H HA -0.045 4.512 4.556 0.001 0.000 0.115 106 H C 1.900 177.248 175.328 0.034 0.000 1.231 106 H CA 0.229 56.275 56.048 -0.004 0.000 0.432 106 H CB -0.302 29.435 29.762 -0.040 0.000 0.316 106 H HN 0.426 nan 8.280 nan 0.000 0.207 107 R N 1.432 122.033 120.500 0.169 0.000 2.075 107 R HA 0.006 4.346 4.340 0.001 0.000 0.232 107 R C 1.315 177.955 176.300 0.567 0.000 1.126 107 R CA 1.782 57.895 56.100 0.023 0.000 0.963 107 R CB 0.089 29.924 30.300 -0.776 0.000 0.858 107 R HN 0.113 nan 8.270 nan 0.000 0.435 108 S N 0.301 116.451 115.700 0.750 0.000 2.555 108 S HA -0.096 4.375 4.470 0.001 0.000 0.230 108 S C 1.398 176.040 174.600 0.069 0.000 0.978 108 S CA 0.647 58.961 58.200 0.190 0.000 0.934 108 S CB 0.203 63.007 63.200 -0.661 0.000 0.766 108 S HN 0.319 nan 8.310 nan 0.000 0.533 109 Q N 2.849 122.688 119.800 0.066 0.000 2.178 109 Q HA 0.074 4.414 4.340 0.001 0.000 0.195 109 Q C 1.362 177.396 176.000 0.057 0.000 0.960 109 Q CA 1.050 56.881 55.803 0.046 0.000 0.843 109 Q CB -0.177 28.595 28.738 0.056 0.000 0.927 109 Q HN 0.485 nan 8.270 nan 0.000 0.487 110 K N 0.208 120.653 120.400 0.076 0.000 3.100 110 K HA 0.281 4.602 4.320 0.001 0.000 0.256 110 K C -0.585 176.050 176.600 0.059 0.000 1.146 110 K CA 0.475 56.790 56.287 0.047 0.000 1.233 110 K CB -0.574 31.940 32.500 0.022 0.000 1.226 110 K HN 0.230 nan 8.250 nan 0.000 0.442 111 D N 1.451 121.904 120.400 0.088 0.000 2.449 111 D HA 0.360 5.001 4.640 0.001 0.000 0.250 111 D C -1.686 174.656 176.300 0.070 0.000 1.050 111 D CA -1.306 52.767 54.000 0.122 0.000 1.024 111 D CB 0.944 41.869 40.800 0.209 0.000 1.218 111 D HN 0.251 nan 8.370 nan 0.000 0.566 112 P HA 0.171 nan 4.420 nan 0.000 0.179 112 P C 0.904 178.238 177.300 0.057 0.000 1.002 112 P CA 0.499 63.628 63.100 0.048 0.000 0.892 112 P CB 0.253 31.973 31.700 0.035 0.000 0.743 113 E N -0.370 119.875 120.200 0.076 0.000 2.371 113 E HA -0.070 4.281 4.350 0.001 0.000 0.194 113 E C 1.891 178.566 176.600 0.126 0.000 1.012 113 E CA 0.298 56.742 56.400 0.074 0.000 0.860 113 E CB -1.061 28.680 29.700 0.068 0.000 0.811 113 E HN 0.184 nan 8.360 nan 0.000 0.502 114 F N 3.051 123.031 119.950 0.050 0.000 2.225 114 F HA -0.244 4.283 4.527 0.001 0.000 0.302 114 F C 2.140 177.996 175.800 0.094 0.000 1.068 114 F CA 0.844 58.887 58.000 0.072 0.000 1.327 114 F CB -0.434 38.598 39.000 0.052 0.000 1.043 114 F HN 0.091 nan 8.300 nan 0.000 0.506 115 A N 0.936 123.707 122.820 -0.082 0.000 1.879 115 A HA -0.336 3.984 4.320 0.001 0.000 0.222 115 A C 2.514 180.154 177.584 0.093 0.000 1.368 115 A CA 3.083 55.112 52.037 -0.014 0.000 0.707 115 A CB -1.824 17.093 19.000 -0.138 0.000 0.846 115 A HN 0.637 nan 8.150 nan 0.000 0.468 116 A N -0.844 121.989 122.820 0.021 0.000 2.070 116 A HA 0.092 4.413 4.320 0.001 0.000 0.220 116 A C 2.309 179.940 177.584 0.078 0.000 1.159 116 A CA 2.366 54.438 52.037 0.058 0.000 0.656 116 A CB -1.290 17.727 19.000 0.027 0.000 0.800 116 A HN 1.404 nan 8.150 nan 0.000 0.453 117 V N -2.790 117.152 119.914 0.047 0.000 2.229 117 V HA -0.277 3.844 4.120 0.001 0.000 0.243 117 V C 2.207 178.323 176.094 0.036 0.000 1.042 117 V CA 2.043 64.372 62.300 0.048 0.000 1.000 117 V CB -1.563 30.297 31.823 0.060 0.000 0.637 117 V HN 0.512 nan 8.190 nan 0.000 0.446 118 Y N 2.144 122.299 120.300 -0.243 0.000 2.062 118 Y HA -0.356 4.194 4.550 0.001 0.000 0.276 118 Y C 2.560 178.235 175.900 -0.375 0.000 1.189 118 Y CA 2.751 60.605 58.100 -0.409 0.000 1.130 118 Y CB -0.696 37.389 38.460 -0.624 0.000 0.959 118 Y HN 0.491 nan 8.280 nan 0.000 0.499 119 H N -0.857 118.174 119.070 -0.065 0.000 2.546 119 H HA -0.030 4.526 4.556 0.001 0.000 0.277 119 H C 1.979 177.251 175.328 -0.092 0.000 1.004 119 H CA 1.139 57.123 56.048 -0.108 0.000 1.231 119 H CB 0.148 29.886 29.762 -0.041 0.000 1.382 119 H HN 0.325 nan 8.280 nan 0.000 0.580 120 E N 0.167 120.383 120.200 0.028 0.000 2.166 120 E HA -0.075 4.275 4.350 0.001 0.000 0.192 120 E C 1.786 178.404 176.600 0.030 0.000 0.967 120 E CA 0.400 56.818 56.400 0.029 0.000 0.840 120 E CB 0.459 30.189 29.700 0.050 0.000 0.795 120 E HN 0.377 nan 8.360 nan 0.000 0.470 121 E N 0.119 120.338 120.200 0.031 0.000 2.152 121 E HA -0.093 4.257 4.350 0.001 0.000 0.192 121 E C 1.855 178.633 176.600 0.296 0.000 0.983 121 E CA 0.752 57.247 56.400 0.157 0.000 0.818 121 E CB 0.004 29.819 29.700 0.192 0.000 0.758 121 E HN 0.055 nan 8.360 nan 0.000 0.467 122 M N -0.104 119.520 119.600 0.041 0.000 2.134 122 M HA 0.171 4.651 4.480 0.001 0.000 0.262 122 M C 2.046 178.368 176.300 0.035 0.000 1.076 122 M CA 1.754 57.024 55.300 -0.049 0.000 1.143 122 M CB -0.717 31.422 32.600 -0.767 0.000 1.346 122 M HN 0.089 nan 8.290 nan 0.000 0.421 123 A N 0.178 122.972 122.820 -0.044 0.000 1.929 123 A HA -0.335 3.986 4.320 0.001 0.000 0.221 123 A C 2.206 179.787 177.584 -0.004 0.000 1.211 123 A CA 2.611 54.636 52.037 -0.019 0.000 0.657 123 A CB -0.986 18.008 19.000 -0.011 0.000 0.827 123 A HN 0.569 nan 8.150 nan 0.000 0.462 124 K N -1.544 118.869 120.400 0.021 0.000 1.991 124 K HA -0.137 4.184 4.320 0.001 0.000 0.212 124 K C 1.733 178.279 176.600 -0.089 0.000 1.049 124 K CA 1.921 58.200 56.287 -0.014 0.000 0.932 124 K CB -0.454 32.071 32.500 0.042 0.000 0.717 124 K HN 0.503 nan 8.250 nan 0.000 0.441 125 F N 1.710 121.568 119.950 -0.154 0.000 2.134 125 F HA -0.188 4.339 4.527 0.001 0.000 0.299 125 F C 1.387 177.074 175.800 -0.189 0.000 1.097 125 F CA 1.806 59.632 58.000 -0.291 0.000 1.264 125 F CB -0.307 38.588 39.000 -0.174 0.000 1.001 125 F HN 0.090 nan 8.300 nan 0.000 0.479 126 D N 0.149 120.429 120.400 -0.201 0.000 2.178 126 D HA -0.183 4.457 4.640 0.001 0.000 0.201 126 D C 1.789 177.895 176.300 -0.324 0.000 0.980 126 D CA 1.627 55.463 54.000 -0.274 0.000 0.842 126 D CB -0.425 40.368 40.800 -0.012 0.000 0.948 126 D HN 0.442 nan 8.370 nan 0.000 0.472 127 D N -0.407 119.837 120.400 -0.259 0.000 2.183 127 D HA -0.073 4.568 4.640 0.001 0.000 0.203 127 D C 1.851 177.965 176.300 -0.311 0.000 0.969 127 D CA 0.672 54.539 54.000 -0.221 0.000 0.842 127 D CB 0.263 41.002 40.800 -0.102 0.000 0.957 127 D HN -0.118 nan 8.370 nan 0.000 0.484 128 R N 0.170 120.365 120.500 -0.508 0.000 2.066 128 R HA -0.037 4.303 4.340 0.001 0.000 0.232 128 R C 2.411 178.418 176.300 -0.487 0.000 1.131 128 R CA 0.623 56.270 56.100 -0.754 0.000 0.955 128 R CB -1.057 28.206 30.300 -1.728 0.000 0.851 128 R HN 0.202 nan 8.270 nan 0.000 0.432 129 V N 1.740 121.409 119.914 -0.409 0.000 2.252 129 V HA -0.260 3.860 4.120 0.001 0.000 0.249 129 V C 2.417 178.385 176.094 -0.210 0.000 1.056 129 V CA 1.641 63.841 62.300 -0.167 0.000 1.022 129 V CB -0.510 31.080 31.823 -0.388 0.000 0.641 129 V HN 0.129 nan 8.190 nan 0.000 0.445 130 L N -0.549 120.461 121.223 -0.354 0.000 2.127 130 L HA -0.151 4.190 4.340 0.001 0.000 0.211 130 L C 2.094 178.661 176.870 -0.505 0.000 1.089 130 L CA 2.055 56.598 54.840 -0.495 0.000 0.757 130 L CB -1.369 40.209 42.059 -0.802 0.000 0.899 130 L HN 0.552 nan 8.230 nan 0.000 0.434 131 H N -3.859 115.152 119.070 -0.099 0.000 3.255 131 H HA 0.178 4.735 4.556 0.001 0.000 0.256 131 H C 0.051 175.350 175.328 -0.049 0.000 1.049 131 H CA -0.249 55.755 56.048 -0.072 0.000 1.202 131 H CB 0.896 30.605 29.762 -0.088 0.000 1.497 131 H HN 0.028 nan 8.280 nan 0.000 0.503 132 D N 0.717 121.142 120.400 0.041 0.000 2.485 132 D HA 0.056 4.696 4.640 0.001 0.000 0.221 132 D C 0.243 176.606 176.300 0.105 0.000 1.112 132 D CA -0.172 53.865 54.000 0.062 0.000 0.911 132 D CB 0.595 41.418 40.800 0.037 0.000 1.019 132 D HN 0.067 nan 8.370 nan 0.000 0.516 133 D N 2.130 122.575 120.400 0.075 0.000 2.154 133 D HA -0.265 4.375 4.640 0.001 0.000 0.190 133 D C 1.959 178.301 176.300 0.069 0.000 1.003 133 D CA 2.097 56.134 54.000 0.062 0.000 0.849 133 D CB 0.152 40.981 40.800 0.047 0.000 0.942 133 D HN 0.507 nan 8.370 nan 0.000 0.446 134 A N -0.364 122.503 122.820 0.078 0.000 1.915 134 A HA -0.267 4.054 4.320 0.001 0.000 0.220 134 A C 2.117 179.752 177.584 0.086 0.000 1.198 134 A CA 1.837 53.921 52.037 0.077 0.000 0.647 134 A CB -1.061 17.997 19.000 0.095 0.000 0.825 134 A HN 0.385 nan 8.150 nan 0.000 0.456 135 F N -0.056 119.894 119.950 0.001 0.000 2.104 135 F HA 0.222 4.750 4.527 0.001 0.000 0.288 135 F C 2.633 178.446 175.800 0.021 0.000 1.107 135 F CA 1.010 59.028 58.000 0.029 0.000 1.208 135 F CB -0.784 38.200 39.000 -0.027 0.000 1.033 135 F HN 0.270 nan 8.300 nan 0.000 0.478 136 A N 1.056 124.001 122.820 0.210 0.000 1.909 136 A HA -0.338 3.982 4.320 0.001 0.000 0.221 136 A C 2.426 180.006 177.584 -0.006 0.000 1.223 136 A CA 2.954 55.045 52.037 0.090 0.000 0.658 136 A CB -1.824 17.220 19.000 0.072 0.000 0.831 136 A HN 0.637 nan 8.150 nan 0.000 0.462 137 A N -0.941 121.869 122.820 -0.017 0.000 1.903 137 A HA -0.274 4.046 4.320 0.001 0.000 0.219 137 A C 2.120 179.635 177.584 -0.115 0.000 1.191 137 A CA 2.924 54.935 52.037 -0.044 0.000 0.638 137 A CB -0.431 18.547 19.000 -0.038 0.000 0.823 137 A HN 0.507 nan 8.150 nan 0.000 0.451 138 K N -2.028 118.237 120.400 -0.225 0.000 2.099 138 K HA 0.073 4.393 4.320 0.001 0.000 0.203 138 K C 1.542 177.850 176.600 -0.487 0.000 1.047 138 K CA 1.392 57.438 56.287 -0.402 0.000 0.963 138 K CB -0.424 31.718 32.500 -0.596 0.000 0.759 138 K HN 0.508 nan 8.250 nan 0.000 0.451 139 Y N -1.125 118.993 120.300 -0.303 0.000 2.500 139 Y HA 0.287 4.838 4.550 0.001 0.000 0.284 139 Y C 2.075 178.000 175.900 0.042 0.000 1.118 139 Y CA 0.849 58.849 58.100 -0.168 0.000 1.241 139 Y CB -0.291 37.955 38.460 -0.357 0.000 1.171 139 Y HN 0.159 nan 8.280 nan 0.000 0.540 140 G N -0.793 108.092 108.800 0.143 0.000 2.572 140 G HA2 -0.148 3.813 3.960 0.001 0.000 0.216 140 G HA3 -0.148 3.813 3.960 0.001 0.000 0.216 140 G C 0.147 175.154 174.900 0.179 0.000 1.133 140 G CA 0.284 45.499 45.100 0.191 0.000 0.791 140 G HN 0.135 nan 8.290 nan 0.000 0.538 141 D N 0.304 120.765 120.400 0.101 0.000 2.317 141 D HA 0.205 4.846 4.640 0.001 0.000 0.252 141 D C 1.423 177.784 176.300 0.101 0.000 1.174 141 D CA -0.276 53.772 54.000 0.081 0.000 0.866 141 D CB 1.152 41.957 40.800 0.007 0.000 1.127 141 D HN 0.049 nan 8.370 nan 0.000 0.467 142 L N 3.084 124.383 121.223 0.126 0.000 2.446 142 L HA 0.198 4.538 4.340 0.001 0.000 0.219 142 L C 2.014 178.883 176.870 -0.001 0.000 1.116 142 L CA 0.430 55.339 54.840 0.114 0.000 0.844 142 L CB -0.303 41.864 42.059 0.180 0.000 0.970 142 L HN 0.749 nan 8.230 nan 0.000 0.457 143 G N 0.913 109.672 108.800 -0.067 0.000 5.353 143 G HA2 -0.317 3.643 3.960 0.001 0.000 0.283 143 G HA3 -0.317 3.643 3.960 0.001 0.000 0.283 143 G C 0.202 175.001 174.900 -0.168 0.000 1.457 143 G CA -0.070 44.962 45.100 -0.112 0.000 0.951 143 G HN 0.116 nan 8.290 nan 0.000 0.731 144 L N 1.713 122.827 121.223 -0.181 0.000 2.272 144 L HA 0.665 5.005 4.340 0.001 0.000 0.284 144 L C 0.184 176.871 176.870 -0.305 0.000 1.045 144 L CA -0.706 53.987 54.840 -0.246 0.000 0.842 144 L CB 1.378 43.291 42.059 -0.242 0.000 1.224 144 L HN 0.354 nan 8.230 nan 0.000 0.430 145 V N 1.262 120.934 119.914 -0.404 0.000 3.087 145 V HA 0.290 4.410 4.120 0.001 0.000 0.311 145 V C 0.184 175.875 176.094 -0.671 0.000 1.333 145 V CA -0.540 61.430 62.300 -0.550 0.000 1.054 145 V CB 1.608 33.049 31.823 -0.637 0.000 1.123 145 V HN 0.381 nan 8.190 nan 0.000 0.473 146 Y N 1.347 121.178 120.300 -0.782 0.000 2.206 146 Y HA 0.070 4.620 4.550 0.001 0.000 0.292 146 Y C 2.441 177.699 175.900 -1.070 0.000 1.123 146 Y CA 1.929 59.379 58.100 -1.084 0.000 1.142 146 Y CB -0.751 36.592 38.460 -1.861 0.000 1.006 146 Y HN 0.757 nan 8.280 nan 0.000 0.518 147 G N -1.390 106.942 108.800 -0.780 0.000 2.462 147 G HA2 -0.286 3.675 3.960 0.001 0.000 0.220 147 G HA3 -0.286 3.675 3.960 0.001 0.000 0.220 147 G C 1.936 176.673 174.900 -0.271 0.000 1.121 147 G CA 1.266 46.096 45.100 -0.450 0.000 0.758 147 G HN 0.398 nan 8.290 nan 0.000 0.559 148 S N 0.717 116.219 115.700 -0.330 0.000 2.345 148 S HA -0.120 4.351 4.470 0.001 0.000 0.220 148 S C 2.357 176.907 174.600 -0.082 0.000 1.031 148 S CA 1.743 59.822 58.200 -0.202 0.000 0.996 148 S CB -0.263 62.796 63.200 -0.235 0.000 0.882 148 S HN 0.659 nan 8.310 nan 0.000 0.445 149 Q N -1.647 118.121 119.800 -0.053 0.000 2.360 149 Q HA 0.028 4.368 4.340 0.001 0.000 0.202 149 Q C 1.219 177.520 176.000 0.501 0.000 0.915 149 Q CA -0.015 55.889 55.803 0.169 0.000 0.943 149 Q CB -0.060 28.714 28.738 0.059 0.000 1.064 149 Q HN 0.575 nan 8.270 nan 0.000 0.511 150 W N 2.000 123.361 121.300 0.102 0.000 2.560 150 W HA 0.168 4.828 4.660 0.001 0.000 0.303 150 W C 2.002 178.550 176.519 0.048 0.000 1.151 150 W CA 0.366 57.773 57.345 0.103 0.000 1.426 150 W CB 0.058 29.564 29.460 0.077 0.000 1.135 150 W HN 0.073 nan 8.180 nan 0.000 0.522 151 R N -0.153 120.490 120.500 0.238 0.000 2.312 151 R HA 0.357 4.697 4.340 0.001 0.000 0.205 151 R C 0.359 176.673 176.300 0.024 0.000 0.904 151 R CA 0.683 56.822 56.100 0.065 0.000 1.052 151 R CB 0.155 30.420 30.300 -0.058 0.000 1.014 151 R HN 0.027 nan 8.270 nan 0.000 0.503 152 A N 0.467 123.299 122.820 0.020 0.000 3.292 152 A HA 0.097 4.418 4.320 0.001 0.000 0.231 152 A C -0.845 176.641 177.584 -0.165 0.000 0.952 152 A CA -0.664 51.326 52.037 -0.078 0.000 1.044 152 A CB -0.084 18.847 19.000 -0.116 0.000 1.236 152 A HN 0.322 nan 8.150 nan 0.000 0.525 153 W N 1.880 123.061 121.300 -0.198 0.000 2.295 153 W HA 0.132 4.792 4.660 0.001 0.000 0.335 153 W C -0.814 175.509 176.519 -0.326 0.000 1.351 153 W CA 1.028 58.267 57.345 -0.177 0.000 1.273 153 W CB 0.190 29.608 29.460 -0.069 0.000 1.214 153 W HN 0.570 nan 8.180 nan 0.000 0.563 154 H N 2.993 121.989 119.070 -0.123 0.000 2.800 154 H HA 0.133 4.690 4.556 0.001 0.000 0.291 154 H C 0.622 175.997 175.328 0.078 0.000 1.076 154 H CA 0.259 56.285 56.048 -0.036 0.000 1.452 154 H CB 0.629 30.316 29.762 -0.126 0.000 1.461 154 H HN 0.122 nan 8.280 nan 0.000 0.488 155 T N 0.152 114.803 114.554 0.162 0.000 2.889 155 T HA 0.118 4.469 4.350 0.001 0.000 0.291 155 T C 1.426 176.200 174.700 0.123 0.000 0.995 155 T CA -0.785 61.428 62.100 0.189 0.000 1.092 155 T CB 1.362 70.314 68.868 0.138 0.000 0.954 155 T HN 0.525 nan 8.240 nan 0.000 0.506 156 S N 1.441 117.206 115.700 0.108 0.000 2.389 156 S HA -0.134 4.337 4.470 0.001 0.000 0.231 156 S C 1.807 176.438 174.600 0.052 0.000 1.052 156 S CA 1.053 59.294 58.200 0.069 0.000 1.053 156 S CB -0.309 62.926 63.200 0.059 0.000 0.886 156 S HN 0.645 nan 8.310 nan 0.000 0.456 157 K N 0.635 121.066 120.400 0.051 0.000 2.611 157 K HA 0.075 4.396 4.320 0.001 0.000 0.193 157 K C 1.421 178.044 176.600 0.038 0.000 1.026 157 K CA 0.637 56.947 56.287 0.038 0.000 1.063 157 K CB -0.408 32.111 32.500 0.031 0.000 0.839 157 K HN 0.552 nan 8.250 nan 0.000 0.505 158 G N 0.690 109.519 108.800 0.050 0.000 2.279 158 G HA2 -0.265 3.695 3.960 0.001 0.000 0.223 158 G HA3 -0.265 3.695 3.960 0.001 0.000 0.223 158 G C 0.339 175.270 174.900 0.052 0.000 1.015 158 G CA 0.222 45.351 45.100 0.049 0.000 0.621 158 G HN 0.471 nan 8.290 nan 0.000 0.506 159 D N 0.109 120.533 120.400 0.040 0.000 2.376 159 D HA 0.635 5.276 4.640 0.001 0.000 0.268 159 D C 0.192 176.489 176.300 -0.005 0.000 1.252 159 D CA 0.847 54.860 54.000 0.022 0.000 1.041 159 D CB 0.687 41.497 40.800 0.016 0.000 1.109 159 D HN 0.068 nan 8.370 nan 0.000 0.552 160 T N 0.131 114.661 114.554 -0.039 0.000 3.011 160 T HA 0.461 4.812 4.350 0.001 0.000 0.303 160 T C -0.811 173.868 174.700 -0.035 0.000 0.997 160 T CA -0.480 61.555 62.100 -0.108 0.000 1.007 160 T CB 0.370 69.155 68.868 -0.138 0.000 1.017 160 T HN 0.194 nan 8.240 nan 0.000 0.443 161 I N 2.415 122.991 120.570 0.010 0.000 2.336 161 I HA 0.359 4.530 4.170 0.001 0.000 0.292 161 I C 0.435 176.573 176.117 0.036 0.000 0.991 161 I CA -0.738 60.575 61.300 0.023 0.000 1.227 161 I CB 1.102 39.110 38.000 0.014 0.000 1.366 161 I HN 0.436 nan 8.210 nan 0.000 0.466 162 D N 5.533 125.946 120.400 0.021 0.000 2.934 162 D HA -0.035 4.605 4.640 0.001 0.000 0.237 162 D C 1.348 177.670 176.300 0.037 0.000 1.158 162 D CA 0.287 54.307 54.000 0.033 0.000 0.971 162 D CB 0.243 41.067 40.800 0.039 0.000 1.123 162 D HN 0.611 nan 8.370 nan 0.000 0.467 163 Q N 0.696 120.512 119.800 0.026 0.000 2.268 163 Q HA -0.219 4.121 4.340 0.001 0.000 0.213 163 Q C 1.617 177.605 176.000 -0.020 0.000 0.995 163 Q CA 1.220 57.007 55.803 -0.027 0.000 0.901 163 Q CB 0.190 28.899 28.738 -0.047 0.000 0.921 163 Q HN 0.534 nan 8.270 nan 0.000 0.421 164 L N -1.108 120.131 121.223 0.027 0.000 2.062 164 L HA -0.020 4.320 4.340 0.001 0.000 0.202 164 L C 2.269 179.212 176.870 0.122 0.000 1.079 164 L CA 1.344 56.212 54.840 0.046 0.000 0.755 164 L CB -0.956 41.147 42.059 0.073 0.000 0.913 164 L HN 0.407 nan 8.230 nan 0.000 0.445 165 G N -0.104 108.831 108.800 0.226 0.000 2.556 165 G HA2 -0.352 3.609 3.960 0.001 0.000 0.220 165 G HA3 -0.352 3.609 3.960 0.001 0.000 0.220 165 G C 1.075 176.023 174.900 0.081 0.000 1.156 165 G CA 1.236 46.486 45.100 0.250 0.000 0.766 165 G HN 0.405 nan 8.290 nan 0.000 0.583 166 D N -0.048 120.376 120.400 0.040 0.000 2.097 166 D HA -0.080 4.561 4.640 0.001 0.000 0.195 166 D C 2.711 178.994 176.300 -0.028 0.000 0.989 166 D CA 0.764 54.763 54.000 -0.003 0.000 0.827 166 D CB -0.727 40.063 40.800 -0.017 0.000 0.966 166 D HN 0.170 nan 8.370 nan 0.000 0.456 167 V N 1.164 121.055 119.914 -0.039 0.000 2.469 167 V HA -0.200 3.920 4.120 0.001 0.000 0.251 167 V C 2.387 178.408 176.094 -0.122 0.000 1.064 167 V CA 1.034 63.292 62.300 -0.069 0.000 1.066 167 V CB -0.253 31.538 31.823 -0.055 0.000 0.667 167 V HN 0.216 nan 8.190 nan 0.000 0.461 168 I N -0.075 120.426 120.570 -0.115 0.000 2.439 168 I HA -0.200 3.971 4.170 0.001 0.000 0.251 168 I C 2.542 178.576 176.117 -0.139 0.000 1.139 168 I CA 1.602 62.795 61.300 -0.177 0.000 1.438 168 I CB -0.343 37.562 38.000 -0.158 0.000 1.085 168 I HN 0.481 nan 8.210 nan 0.000 0.427 169 E N 0.969 121.118 120.200 -0.085 0.000 2.110 169 E HA -0.264 4.086 4.350 0.001 0.000 0.193 169 E C 1.936 178.505 176.600 -0.052 0.000 0.988 169 E CA 1.159 57.520 56.400 -0.065 0.000 0.804 169 E CB 0.117 29.797 29.700 -0.033 0.000 0.745 169 E HN 0.445 nan 8.360 nan 0.000 0.458 170 Q N 0.413 120.189 119.800 -0.041 0.000 2.187 170 Q HA -0.010 4.331 4.340 0.001 0.000 0.199 170 Q C 2.394 178.362 176.000 -0.053 0.000 0.957 170 Q CA 0.686 56.489 55.803 0.000 0.000 0.857 170 Q CB -0.253 28.496 28.738 0.017 0.000 0.929 170 Q HN 0.462 nan 8.270 nan 0.000 0.453 171 I N 1.018 121.513 120.570 -0.124 0.000 2.248 171 I HA -0.314 3.857 4.170 0.001 0.000 0.248 171 I C 1.669 177.686 176.117 -0.168 0.000 1.107 171 I CA 1.483 62.687 61.300 -0.160 0.000 1.373 171 I CB -0.166 37.695 38.000 -0.232 0.000 1.055 171 I HN 0.161 nan 8.210 nan 0.000 0.418 172 K N -0.225 120.080 120.400 -0.157 0.000 2.459 172 K HA 0.029 4.349 4.320 0.001 0.000 0.193 172 K C 1.451 177.937 176.600 -0.190 0.000 1.030 172 K CA 1.286 57.473 56.287 -0.166 0.000 1.026 172 K CB 0.081 32.495 32.500 -0.143 0.000 0.809 172 K HN 0.480 nan 8.250 nan 0.000 0.504 173 T N -3.384 111.046 114.554 -0.207 0.000 2.980 173 T HA 0.093 4.443 4.350 0.001 0.000 0.252 173 T C 0.731 175.001 174.700 -0.717 0.000 0.962 173 T CA -0.189 61.704 62.100 -0.345 0.000 0.932 173 T CB 0.166 68.917 68.868 -0.195 0.000 1.188 173 T HN 0.041 nan 8.240 nan 0.000 0.500 174 H N 2.107 121.117 119.070 -0.100 0.000 2.471 174 H HA 0.329 4.886 4.556 0.001 0.000 0.234 174 H C -1.985 173.284 175.328 -0.098 0.000 1.388 174 H CA -1.734 54.267 56.048 -0.079 0.000 1.198 174 H CB 1.277 31.012 29.762 -0.046 0.000 1.714 174 H HN 0.285 nan 8.280 nan 0.000 0.536 175 P HA -0.128 nan 4.420 nan 0.000 0.226 175 P C 0.584 177.817 177.300 -0.111 0.000 1.153 175 P CA 0.894 63.844 63.100 -0.251 0.000 0.777 175 P CB 0.245 31.659 31.700 -0.478 0.000 0.794 176 Y N 0.018 120.284 120.300 -0.056 0.000 2.583 176 Y HA 0.295 4.846 4.550 0.001 0.000 0.294 176 Y C 1.206 177.085 175.900 -0.035 0.000 1.170 176 Y CA -1.309 56.740 58.100 -0.085 0.000 1.265 176 Y CB -0.624 37.798 38.460 -0.063 0.000 1.119 176 Y HN -0.094 nan 8.280 nan 0.000 0.522 177 S N 0.321 116.113 115.700 0.154 0.000 2.562 177 S HA 0.304 4.775 4.470 0.001 0.000 0.275 177 S C 0.970 175.642 174.600 0.120 0.000 1.281 177 S CA -0.541 57.727 58.200 0.113 0.000 1.045 177 S CB 0.737 63.993 63.200 0.094 0.000 0.962 177 S HN 0.488 nan 8.310 nan 0.000 0.503 178 R N 2.539 123.100 120.500 0.101 0.000 2.426 178 R HA 0.271 4.612 4.340 0.001 0.000 0.263 178 R C 0.448 176.792 176.300 0.074 0.000 0.961 178 R CA 0.081 56.248 56.100 0.111 0.000 1.086 178 R CB 0.200 30.550 30.300 0.084 0.000 1.186 178 R HN 0.540 nan 8.270 nan 0.000 0.537 179 R N 0.070 120.608 120.500 0.063 0.000 2.563 179 R HA 0.220 4.560 4.340 0.001 0.000 0.443 179 R C -0.343 175.980 176.300 0.038 0.000 0.956 179 R CA -0.153 55.963 56.100 0.028 0.000 1.141 179 R CB 0.777 31.074 30.300 -0.005 0.000 1.553 179 R HN 0.018 nan 8.270 nan 0.000 0.577 180 L N 2.291 123.569 121.223 0.093 0.000 2.436 180 L HA 0.255 4.596 4.340 0.001 0.000 0.244 180 L C -0.320 176.647 176.870 0.161 0.000 1.396 180 L CA 0.543 55.460 54.840 0.129 0.000 1.217 180 L CB -0.529 41.644 42.059 0.190 0.000 1.420 180 L HN 0.116 nan 8.230 nan 0.000 0.434 181 I N 0.676 121.264 120.570 0.031 0.000 2.406 181 I HA 0.391 4.562 4.170 0.001 0.000 0.290 181 I C -0.260 175.748 176.117 -0.182 0.000 0.999 181 I CA -0.655 60.609 61.300 -0.060 0.000 1.124 181 I CB 2.311 40.273 38.000 -0.063 0.000 1.289 181 I HN -0.076 nan 8.210 nan 0.000 0.441 182 V N 4.551 124.225 119.914 -0.401 0.000 2.628 182 V HA 0.446 4.566 4.120 0.001 0.000 0.306 182 V C -0.099 175.769 176.094 -0.376 0.000 1.045 182 V CA -0.462 61.542 62.300 -0.492 0.000 0.905 182 V CB 2.011 33.305 31.823 -0.881 0.000 0.997 182 V HN 0.755 nan 8.190 nan 0.000 0.436 183 S N 1.858 117.460 115.700 -0.163 0.000 2.532 183 S HA 0.747 5.217 4.470 0.001 0.000 0.301 183 S C 0.577 175.393 174.600 0.360 0.000 1.083 183 S CA 0.252 58.496 58.200 0.073 0.000 1.025 183 S CB 1.828 65.019 63.200 -0.015 0.000 1.056 183 S HN 0.967 nan 8.310 nan 0.000 0.494 184 A N 3.483 126.646 122.820 0.571 0.000 2.382 184 A HA 0.267 4.588 4.320 0.001 0.000 0.228 184 A C 0.311 178.247 177.584 0.585 0.000 1.217 184 A CA -0.443 51.995 52.037 0.669 0.000 0.923 184 A CB 0.038 19.443 19.000 0.676 0.000 0.979 184 A HN 0.824 nan 8.150 nan 0.000 0.515 185 W N 2.517 124.064 121.300 0.412 0.000 2.529 185 W HA 0.195 4.856 4.660 0.001 0.000 0.319 185 W C -0.766 176.007 176.519 0.424 0.000 1.362 185 W CA 0.001 57.540 57.345 0.323 0.000 1.348 185 W CB 0.283 29.889 29.460 0.243 0.000 1.403 185 W HN 0.200 nan 8.180 nan 0.000 0.519 186 N N 7.476 126.030 118.700 -0.243 0.000 2.444 186 N HA 0.181 4.921 4.740 0.001 0.000 0.262 186 N C -1.815 173.551 175.510 -0.239 0.000 0.974 186 N CA -1.781 51.199 53.050 -0.117 0.000 0.933 186 N CB 1.959 40.191 38.487 -0.425 0.000 1.137 186 N HN 0.090 nan 8.380 nan 0.000 0.498 187 P HA -0.207 nan 4.420 nan 0.000 0.216 187 P C 0.781 178.062 177.300 -0.031 0.000 1.154 187 P CA 1.708 64.838 63.100 0.051 0.000 0.865 187 P CB 0.342 32.135 31.700 0.154 0.000 0.789 188 E N -1.443 118.727 120.200 -0.050 0.000 2.230 188 E HA -0.106 4.245 4.350 0.001 0.000 0.192 188 E C 1.163 177.691 176.600 -0.120 0.000 0.987 188 E CA 0.735 57.096 56.400 -0.064 0.000 0.841 188 E CB -0.687 28.989 29.700 -0.041 0.000 0.783 188 E HN 0.149 nan 8.360 nan 0.000 0.481 189 D N 1.351 121.632 120.400 -0.197 0.000 2.120 189 D HA -0.095 4.546 4.640 0.001 0.000 0.202 189 D C 2.184 178.345 176.300 -0.232 0.000 0.972 189 D CA 0.998 54.862 54.000 -0.226 0.000 0.837 189 D CB -0.505 40.111 40.800 -0.306 0.000 0.989 189 D HN 0.050 nan 8.370 nan 0.000 0.469 190 V N 2.315 122.029 119.914 -0.335 0.000 2.277 190 V HA -0.264 3.857 4.120 0.001 0.000 0.261 190 V C -0.455 175.541 176.094 -0.164 0.000 1.091 190 V CA 2.537 64.613 62.300 -0.373 0.000 1.090 190 V CB -1.441 30.070 31.823 -0.519 0.000 0.704 190 V HN 0.296 nan 8.190 nan 0.000 0.455 191 P HA -0.028 nan 4.420 nan 0.000 0.239 191 P C 1.626 178.907 177.300 -0.031 0.000 1.188 191 P CA 1.696 64.780 63.100 -0.026 0.000 0.794 191 P CB -0.031 31.667 31.700 -0.002 0.000 0.937 192 T N -1.299 113.221 114.554 -0.056 0.000 2.698 192 T HA -0.042 4.308 4.350 0.001 0.000 0.260 192 T C 1.435 176.116 174.700 -0.032 0.000 1.044 192 T CA 0.321 62.395 62.100 -0.043 0.000 1.149 192 T CB -1.172 67.658 68.868 -0.064 0.000 0.864 192 T HN 0.092 nan 8.240 nan 0.000 0.419 193 M N 0.916 120.479 119.600 -0.062 0.000 2.219 193 M HA 0.568 5.048 4.480 0.001 0.000 0.307 193 M C 1.685 177.992 176.300 0.012 0.000 1.116 193 M CA 0.043 55.318 55.300 -0.043 0.000 1.181 193 M CB 0.526 33.056 32.600 -0.117 0.000 1.410 193 M HN 0.150 nan 8.290 nan 0.000 0.454 194 A N 2.546 125.403 122.820 0.061 0.000 1.865 194 A HA 0.026 4.346 4.320 0.001 0.000 0.217 194 A C 1.327 179.011 177.584 0.166 0.000 1.191 194 A CA 1.278 53.412 52.037 0.162 0.000 0.623 194 A CB -0.187 19.003 19.000 0.316 0.000 0.826 194 A HN 0.799 nan 8.150 nan 0.000 0.444 195 L N 0.958 122.207 121.223 0.043 0.000 2.488 195 L HA 0.286 4.627 4.340 0.001 0.000 0.250 195 L C -2.693 174.141 176.870 -0.060 0.000 1.280 195 L CA -1.831 53.010 54.840 0.000 0.000 0.929 195 L CB 1.171 43.112 42.059 -0.197 0.000 1.200 195 L HN 0.126 nan 8.230 nan 0.000 0.495 196 P HA 0.026 nan 4.420 nan 0.000 0.259 196 P C -2.523 174.891 177.300 0.191 0.000 1.155 196 P CA -0.614 62.467 63.100 -0.032 0.000 0.759 196 P CB -0.397 31.376 31.700 0.123 0.000 0.753 197 P HA 0.018 nan 4.420 nan 0.000 0.266 197 P C 0.673 178.247 177.300 0.456 0.000 1.195 197 P CA -0.034 63.271 63.100 0.342 0.000 0.768 197 P CB 0.324 32.253 31.700 0.383 0.000 0.838 198 C N 0.729 120.212 119.300 0.305 0.000 2.544 198 C HA -0.035 4.426 4.460 0.001 0.000 0.280 198 C C 1.296 176.427 174.990 0.236 0.000 1.295 198 C CA 0.456 59.572 59.018 0.163 0.000 1.702 198 C CB -1.709 25.992 27.740 -0.066 0.000 2.090 198 C HN 0.637 nan 8.230 nan 0.000 0.493 199 H N 1.799 121.128 119.070 0.432 0.000 3.195 199 H HA 0.102 4.658 4.556 0.001 0.000 0.241 199 H C 1.344 176.979 175.328 0.511 0.000 1.823 199 H CA -0.093 56.162 56.048 0.344 0.000 1.466 199 H CB 0.057 29.953 29.762 0.223 0.000 1.819 199 H HN 0.485 nan 8.280 nan 0.000 0.575 200 T N 0.927 115.798 114.554 0.527 0.000 2.622 200 T HA -0.136 4.215 4.350 0.001 0.000 0.266 200 T C 0.761 175.735 174.700 0.457 0.000 1.047 200 T CA 0.678 63.082 62.100 0.507 0.000 1.159 200 T CB 0.324 69.415 68.868 0.372 0.000 0.863 200 T HN 0.251 nan 8.240 nan 0.000 0.422 201 L N 1.212 122.656 121.223 0.368 0.000 2.455 201 L HA 0.522 4.862 4.340 0.001 0.000 0.264 201 L C -1.998 175.013 176.870 0.235 0.000 0.968 201 L CA -1.131 53.847 54.840 0.231 0.000 0.827 201 L CB 2.094 44.225 42.059 0.121 0.000 1.317 201 L HN 0.497 nan 8.230 nan 0.000 0.407 202 Y N 1.547 121.859 120.300 0.019 0.000 2.492 202 Y HA 0.715 5.265 4.550 0.001 0.000 0.346 202 Y C -0.773 175.057 175.900 -0.117 0.000 0.997 202 Y CA -1.031 57.011 58.100 -0.097 0.000 1.025 202 Y CB 1.318 39.660 38.460 -0.197 0.000 1.263 202 Y HN 0.671 nan 8.280 nan 0.000 0.454 203 Q N 2.661 122.468 119.800 0.012 0.000 2.353 203 Q HA 0.574 4.914 4.340 0.001 0.000 0.268 203 Q C -1.829 174.170 176.000 -0.002 0.000 1.045 203 Q CA -0.720 55.101 55.803 0.029 0.000 0.811 203 Q CB 1.605 30.365 28.738 0.036 0.000 1.305 203 Q HN 0.757 nan 8.270 nan 0.000 0.447 204 F N 1.791 121.833 119.950 0.153 0.000 2.403 204 F HA 0.598 5.126 4.527 0.001 0.000 0.326 204 F C -0.427 175.513 175.800 0.232 0.000 1.099 204 F CA -0.362 57.742 58.000 0.172 0.000 1.036 204 F CB 0.900 39.981 39.000 0.135 0.000 1.336 204 F HN 0.552 nan 8.300 nan 0.000 0.497 205 Y N -0.894 119.574 120.300 0.280 0.000 2.638 205 Y HA 0.566 5.117 4.550 0.001 0.000 0.334 205 Y C -2.156 173.842 175.900 0.163 0.000 1.182 205 Y CA -1.146 57.062 58.100 0.179 0.000 1.102 205 Y CB 1.120 39.656 38.460 0.125 0.000 1.343 205 Y HN 0.340 nan 8.280 nan 0.000 0.463 206 V N 5.658 125.446 119.914 -0.210 0.000 2.577 206 V HA 0.554 4.675 4.120 0.001 0.000 0.303 206 V C -1.317 174.660 176.094 -0.196 0.000 1.042 206 V CA -0.483 61.741 62.300 -0.127 0.000 0.872 206 V CB 1.755 33.513 31.823 -0.109 0.000 0.998 206 V HN 0.813 nan 8.190 nan 0.000 0.423 207 N N 1.322 120.019 118.700 -0.005 0.000 2.732 207 N HA 0.472 5.213 4.740 0.001 0.000 0.259 207 N C -0.405 175.176 175.510 0.118 0.000 1.402 207 N CA -0.684 52.432 53.050 0.110 0.000 0.829 207 N CB 1.282 39.804 38.487 0.058 0.000 1.495 207 N HN 0.319 nan 8.380 nan 0.000 0.511 208 D N -0.923 119.548 120.400 0.119 0.000 3.044 208 D HA -0.104 4.537 4.640 0.001 0.000 0.223 208 D C 0.676 177.008 176.300 0.054 0.000 1.191 208 D CA 2.459 56.508 54.000 0.081 0.000 0.881 208 D CB -1.408 39.437 40.800 0.075 0.000 1.115 208 D HN 1.375 nan 8.370 nan 0.000 0.408 209 G N -0.175 108.648 108.800 0.038 0.000 2.256 209 G HA2 -0.286 3.675 3.960 0.001 0.000 0.272 209 G HA3 -0.286 3.675 3.960 0.001 0.000 0.272 209 G C -0.110 174.791 174.900 0.002 0.000 1.076 209 G CA 0.551 45.645 45.100 -0.009 0.000 0.882 209 G HN 0.770 nan 8.290 nan 0.000 0.497 210 K N -1.309 119.106 120.400 0.025 0.000 2.542 210 K HA 0.704 5.024 4.320 0.001 0.000 0.259 210 K C -1.106 175.539 176.600 0.075 0.000 0.932 210 K CA -1.433 54.881 56.287 0.045 0.000 0.820 210 K CB 1.994 34.530 32.500 0.060 0.000 1.345 210 K HN 0.298 nan 8.250 nan 0.000 0.432 211 L N 2.067 123.338 121.223 0.080 0.000 2.260 211 L HA 0.362 4.703 4.340 0.001 0.000 0.289 211 L C -1.009 175.971 176.870 0.184 0.000 1.057 211 L CA 0.483 55.405 54.840 0.136 0.000 0.811 211 L CB 1.187 43.318 42.059 0.119 0.000 1.184 211 L HN 0.785 nan 8.230 nan 0.000 0.429 212 S N 5.261 121.112 115.700 0.252 0.000 2.578 212 S HA 0.721 5.191 4.470 0.001 0.000 0.301 212 S C -0.836 173.892 174.600 0.213 0.000 1.091 212 S CA -0.628 57.696 58.200 0.207 0.000 1.032 212 S CB 1.891 65.197 63.200 0.176 0.000 1.064 212 S HN 0.631 nan 8.310 nan 0.000 0.508 213 L N 1.752 123.069 121.223 0.157 0.000 2.370 213 L HA 0.578 4.918 4.340 0.001 0.000 0.266 213 L C -1.057 175.813 176.870 -0.001 0.000 1.002 213 L CA -0.385 54.483 54.840 0.047 0.000 0.818 213 L CB 1.906 43.971 42.059 0.010 0.000 1.325 213 L HN 0.613 nan 8.230 nan 0.000 0.418 214 Q N 4.129 123.876 119.800 -0.089 0.000 2.321 214 Q HA 0.434 4.775 4.340 0.001 0.000 0.270 214 Q C -1.824 174.096 176.000 -0.132 0.000 1.032 214 Q CA -0.592 55.122 55.803 -0.150 0.000 0.784 214 Q CB 2.320 30.988 28.738 -0.117 0.000 1.264 214 Q HN 0.623 nan 8.270 nan 0.000 0.448 215 L N 4.467 125.549 121.223 -0.236 0.000 2.307 215 L HA 0.413 4.753 4.340 0.001 0.000 0.284 215 L C -1.476 175.315 176.870 -0.131 0.000 1.023 215 L CA -0.703 53.985 54.840 -0.253 0.000 0.810 215 L CB 0.997 42.701 42.059 -0.592 0.000 1.231 215 L HN 0.767 nan 8.230 nan 0.000 0.423 216 Y N 4.940 125.180 120.300 -0.099 0.000 2.595 216 Y HA 0.241 4.791 4.550 0.001 0.000 0.336 216 Y C -0.023 175.896 175.900 0.031 0.000 0.996 216 Y CA -0.274 57.797 58.100 -0.049 0.000 1.260 216 Y CB 0.716 39.159 38.460 -0.029 0.000 1.108 216 Y HN 0.568 nan 8.280 nan 0.000 0.509 217 Q N 5.863 125.488 119.800 -0.291 0.000 2.314 217 Q HA 0.248 4.588 4.340 0.001 0.000 0.259 217 Q C 0.727 176.608 176.000 -0.199 0.000 0.951 217 Q CA -0.761 55.008 55.803 -0.057 0.000 0.909 217 Q CB 0.984 29.844 28.738 0.203 0.000 1.236 217 Q HN 0.948 nan 8.270 nan 0.000 0.444 218 R N 1.357 121.843 120.500 -0.023 0.000 2.235 218 R HA 0.192 4.533 4.340 0.001 0.000 0.213 218 R C -0.160 176.225 176.300 0.141 0.000 1.059 218 R CA 0.405 56.536 56.100 0.052 0.000 0.997 218 R CB 0.442 30.830 30.300 0.146 0.000 0.884 218 R HN 0.283 nan 8.270 nan 0.000 0.462 219 S N -1.393 114.402 115.700 0.159 0.000 2.550 219 S HA 0.791 5.261 4.470 0.001 0.000 0.270 219 S C -1.787 172.890 174.600 0.129 0.000 1.145 219 S CA -0.292 58.013 58.200 0.175 0.000 0.852 219 S CB 2.074 65.421 63.200 0.245 0.000 1.119 219 S HN 0.445 nan 8.310 nan 0.000 0.465 220 A N 1.694 124.476 122.820 -0.064 0.000 2.604 220 A HA 0.703 5.023 4.320 0.001 0.000 0.295 220 A C -2.178 175.159 177.584 -0.410 0.000 1.067 220 A CA -0.565 51.443 52.037 -0.049 0.000 0.683 220 A CB 1.666 20.720 19.000 0.090 0.000 1.281 220 A HN 0.615 nan 8.150 nan 0.000 0.407 221 D N 2.065 122.446 120.400 -0.032 0.000 2.440 221 D HA 0.406 5.047 4.640 0.001 0.000 0.239 221 D C 0.795 177.182 176.300 0.145 0.000 1.084 221 D CA -0.539 53.533 54.000 0.121 0.000 0.843 221 D CB 0.770 41.807 40.800 0.395 0.000 1.097 221 D HN 0.208 nan 8.370 nan 0.000 0.531 222 I N 3.541 124.173 120.570 0.103 0.000 2.179 222 I HA -0.161 4.009 4.170 0.001 0.000 0.242 222 I C 1.964 178.258 176.117 0.296 0.000 1.088 222 I CA 0.761 62.137 61.300 0.126 0.000 1.357 222 I CB -1.172 36.832 38.000 0.007 0.000 1.051 222 I HN 0.402 nan 8.210 nan 0.000 0.409 223 F N 1.714 121.713 119.950 0.081 0.000 2.009 223 F HA -0.083 4.444 4.527 0.001 0.000 0.293 223 F C 2.377 178.162 175.800 -0.025 0.000 1.156 223 F CA 1.645 59.643 58.000 -0.004 0.000 1.168 223 F CB -0.573 38.248 39.000 -0.299 0.000 0.981 223 F HN -0.153 nan 8.300 nan 0.000 0.475 224 L N -0.688 120.433 121.223 -0.170 0.000 2.395 224 L HA 0.041 4.381 4.340 0.001 0.000 0.218 224 L C 2.269 179.183 176.870 0.073 0.000 1.130 224 L CA 0.898 55.644 54.840 -0.157 0.000 0.826 224 L CB -1.030 41.030 42.059 0.002 0.000 0.941 224 L HN 0.407 nan 8.230 nan 0.000 0.451 225 G N -1.045 107.856 108.800 0.167 0.000 2.729 225 G HA2 -0.050 3.911 3.960 0.001 0.000 0.211 225 G HA3 -0.050 3.911 3.960 0.001 0.000 0.211 225 G C 1.414 176.504 174.900 0.316 0.000 1.182 225 G CA 0.206 45.470 45.100 0.275 0.000 0.851 225 G HN -0.009 nan 8.290 nan 0.000 0.607 226 V N 2.985 123.089 119.914 0.317 0.000 2.380 226 V HA -0.123 3.997 4.120 0.001 0.000 0.251 226 V C 0.259 176.520 176.094 0.279 0.000 1.063 226 V CA 2.404 64.943 62.300 0.398 0.000 1.055 226 V CB -0.917 31.184 31.823 0.464 0.000 0.657 226 V HN 0.334 nan 8.190 nan 0.000 0.455 227 P HA -0.154 nan 4.420 nan 0.000 0.218 227 P C 1.538 178.862 177.300 0.040 0.000 1.149 227 P CA 1.579 64.604 63.100 -0.124 0.000 0.817 227 P CB -0.072 31.433 31.700 -0.325 0.000 0.785 228 F N 0.769 120.743 119.950 0.040 0.000 2.317 228 F HA 0.063 4.590 4.527 0.001 0.000 0.293 228 F C 2.087 177.951 175.800 0.105 0.000 1.085 228 F CA 0.903 58.941 58.000 0.062 0.000 1.390 228 F CB -1.125 37.921 39.000 0.077 0.000 1.077 228 F HN -0.088 nan 8.300 nan 0.000 0.517 229 N N 0.226 119.152 118.700 0.376 0.000 2.188 229 N HA -0.120 4.620 4.740 0.001 0.000 0.184 229 N C 1.907 177.550 175.510 0.222 0.000 1.018 229 N CA 1.090 54.345 53.050 0.342 0.000 0.858 229 N CB -0.120 38.661 38.487 0.490 0.000 0.989 229 N HN 0.173 nan 8.380 nan 0.000 0.426 230 I N 1.154 121.838 120.570 0.190 0.000 2.264 230 I HA -0.257 3.913 4.170 0.001 0.000 0.248 230 I C 2.373 178.339 176.117 -0.252 0.000 1.111 230 I CA 0.855 62.161 61.300 0.009 0.000 1.382 230 I CB -0.231 37.733 38.000 -0.059 0.000 1.060 230 I HN 0.212 nan 8.210 nan 0.000 0.418 231 A N -0.446 122.328 122.820 -0.077 0.000 1.970 231 A HA -0.102 4.219 4.320 0.001 0.000 0.216 231 A C 2.439 180.065 177.584 0.070 0.000 1.170 231 A CA 1.447 53.513 52.037 0.049 0.000 0.645 231 A CB -0.427 18.765 19.000 0.319 0.000 0.816 231 A HN 0.339 nan 8.150 nan 0.000 0.447 232 S N -1.010 114.660 115.700 -0.049 0.000 2.368 232 S HA -0.138 4.333 4.470 0.001 0.000 0.225 232 S C 1.642 175.982 174.600 -0.435 0.000 1.030 232 S CA 1.555 59.627 58.200 -0.214 0.000 0.999 232 S CB -0.507 62.524 63.200 -0.281 0.000 0.844 232 S HN 0.713 nan 8.310 nan 0.000 0.459 233 Y N 0.959 121.038 120.300 -0.367 0.000 2.517 233 Y HA 0.319 4.870 4.550 0.001 0.000 0.281 233 Y C 2.328 177.773 175.900 -0.759 0.000 1.125 233 Y CA 0.206 57.956 58.100 -0.583 0.000 1.283 233 Y CB -0.386 37.619 38.460 -0.758 0.000 1.042 233 Y HN 0.258 nan 8.280 nan 0.000 0.547 234 A N -0.188 122.256 122.820 -0.627 0.000 1.930 234 A HA -0.037 4.283 4.320 0.001 0.000 0.215 234 A C 2.112 179.784 177.584 0.148 0.000 1.176 234 A CA 0.848 52.631 52.037 -0.423 0.000 0.632 234 A CB -0.756 17.860 19.000 -0.640 0.000 0.819 234 A HN 0.439 nan 8.150 nan 0.000 0.445 235 L N -0.641 120.760 121.223 0.296 0.000 1.994 235 L HA -0.171 4.169 4.340 0.001 0.000 0.208 235 L C 2.606 179.553 176.870 0.128 0.000 1.071 235 L CA 1.227 56.247 54.840 0.301 0.000 0.745 235 L CB -0.422 41.716 42.059 0.132 0.000 0.892 235 L HN 0.416 nan 8.230 nan 0.000 0.431 236 L N -0.609 120.604 121.223 -0.017 0.000 2.021 236 L HA -0.316 4.025 4.340 0.001 0.000 0.215 236 L C 2.608 179.529 176.870 0.086 0.000 1.074 236 L CA 2.088 56.922 54.840 -0.010 0.000 0.760 236 L CB -0.533 41.424 42.059 -0.171 0.000 0.889 236 L HN 0.378 nan 8.230 nan 0.000 0.433 237 T N -2.196 112.397 114.554 0.065 0.000 2.684 237 T HA -0.267 4.084 4.350 0.001 0.000 0.267 237 T C 1.610 176.360 174.700 0.084 0.000 1.036 237 T CA 1.770 63.933 62.100 0.105 0.000 1.148 237 T CB -0.449 68.444 68.868 0.042 0.000 0.863 237 T HN 0.462 nan 8.240 nan 0.000 0.436 238 H N -0.043 119.094 119.070 0.110 0.000 2.457 238 H HA 0.180 4.737 4.556 0.001 0.000 0.294 238 H C 1.865 177.241 175.328 0.081 0.000 1.064 238 H CA 0.748 56.866 56.048 0.117 0.000 1.330 238 H CB -0.125 29.721 29.762 0.139 0.000 1.395 238 H HN 0.183 nan 8.280 nan 0.000 0.541 239 L N -0.923 120.375 121.223 0.125 0.000 2.375 239 L HA -0.029 4.312 4.340 0.001 0.000 0.215 239 L C 1.873 178.743 176.870 0.001 0.000 1.108 239 L CA 0.246 55.075 54.840 -0.020 0.000 0.830 239 L CB 0.315 42.264 42.059 -0.184 0.000 0.959 239 L HN 0.115 nan 8.230 nan 0.000 0.457 240 V N -0.640 119.295 119.914 0.036 0.000 2.591 240 V HA -0.101 4.019 4.120 0.001 0.000 0.249 240 V C 2.542 178.620 176.094 -0.028 0.000 1.053 240 V CA 1.380 63.665 62.300 -0.026 0.000 1.068 240 V CB -0.523 31.293 31.823 -0.012 0.000 0.689 240 V HN 0.427 nan 8.190 nan 0.000 0.462 241 A N -0.140 122.703 122.820 0.039 0.000 1.873 241 A HA -0.262 4.059 4.320 0.001 0.000 0.215 241 A C 2.091 179.697 177.584 0.036 0.000 1.186 241 A CA 2.113 54.169 52.037 0.030 0.000 0.616 241 A CB -0.850 18.177 19.000 0.045 0.000 0.823 241 A HN 0.693 nan 8.150 nan 0.000 0.442 242 H N -0.560 118.508 119.070 -0.005 0.000 2.319 242 H HA -0.143 4.414 4.556 0.001 0.000 0.299 242 H C 2.092 177.404 175.328 -0.026 0.000 1.092 242 H CA 2.224 58.273 56.048 0.002 0.000 1.302 242 H CB 0.005 29.764 29.762 -0.006 0.000 1.373 242 H HN 0.587 nan 8.280 nan 0.000 0.497 243 E N -0.661 119.543 120.200 0.006 0.000 2.122 243 E HA -0.080 4.270 4.350 0.001 0.000 0.190 243 E C 1.396 177.935 176.600 -0.103 0.000 0.977 243 E CA 0.856 57.228 56.400 -0.048 0.000 0.820 243 E CB 0.009 29.651 29.700 -0.096 0.000 0.770 243 E HN 0.530 nan 8.360 nan 0.000 0.462 244 C N 0.858 120.089 119.300 -0.115 0.000 2.536 244 C HA 0.220 4.681 4.460 0.001 0.000 0.285 244 C C 1.459 176.381 174.990 -0.115 0.000 1.371 244 C CA 0.469 59.410 59.018 -0.129 0.000 1.675 244 C CB -1.331 26.321 27.740 -0.146 0.000 1.689 244 C HN 0.684 nan 8.230 nan 0.000 0.589 245 G N 0.484 109.219 108.800 -0.109 0.000 2.179 245 G HA2 -0.249 3.712 3.960 0.001 0.000 0.257 245 G HA3 -0.249 3.712 3.960 0.001 0.000 0.257 245 G C -0.245 174.608 174.900 -0.078 0.000 1.010 245 G CA 0.578 45.617 45.100 -0.102 0.000 0.736 245 G HN 0.496 nan 8.290 nan 0.000 0.513 246 L N -1.331 119.854 121.223 -0.063 0.000 2.260 246 L HA 0.836 5.177 4.340 0.001 0.000 0.265 246 L C 0.552 177.416 176.870 -0.011 0.000 1.015 246 L CA -1.245 53.570 54.840 -0.042 0.000 0.826 246 L CB 0.748 42.780 42.059 -0.045 0.000 1.373 246 L HN 0.152 nan 8.230 nan 0.000 0.450 247 E N -0.821 119.381 120.200 0.003 0.000 2.250 247 E HA 0.452 4.803 4.350 0.001 0.000 0.265 247 E C -1.378 175.235 176.600 0.022 0.000 1.033 247 E CA -0.747 55.668 56.400 0.024 0.000 0.888 247 E CB 2.098 31.815 29.700 0.029 0.000 1.151 247 E HN 0.301 nan 8.360 nan 0.000 0.412 248 V N 2.936 122.854 119.914 0.008 0.000 2.406 248 V HA 0.338 4.459 4.120 0.001 0.000 0.272 248 V C 0.634 176.732 176.094 0.006 0.000 1.043 248 V CA 0.499 62.768 62.300 -0.052 0.000 0.915 248 V CB 0.896 32.565 31.823 -0.257 0.000 0.988 248 V HN 0.833 nan 8.190 nan 0.000 0.466 249 G N 4.919 113.741 108.800 0.037 0.000 2.722 249 G HA2 0.225 4.185 3.960 0.001 0.000 0.201 249 G HA3 0.225 4.185 3.960 0.001 0.000 0.201 249 G C 0.086 175.038 174.900 0.086 0.000 1.926 249 G CA 0.165 45.310 45.100 0.075 0.000 0.872 249 G HN 0.649 nan 8.290 nan 0.000 0.581 250 E N -1.607 118.660 120.200 0.112 0.000 2.369 250 E HA 0.539 4.890 4.350 0.001 0.000 0.270 250 E C -2.074 174.647 176.600 0.203 0.000 0.909 250 E CA -0.931 55.552 56.400 0.138 0.000 0.775 250 E CB 2.319 32.071 29.700 0.087 0.000 1.270 250 E HN 0.102 nan 8.360 nan 0.000 0.445 251 F N 3.969 123.982 119.950 0.105 0.000 2.477 251 F HA 0.537 5.065 4.527 0.001 0.000 0.335 251 F C -1.615 174.277 175.800 0.153 0.000 1.130 251 F CA -0.906 57.156 58.000 0.103 0.000 0.948 251 F CB 0.845 39.915 39.000 0.115 0.000 1.154 251 F HN 0.341 nan 8.300 nan 0.000 0.439 252 I N 6.210 126.434 120.570 -0.576 0.000 2.354 252 I HA 0.236 4.407 4.170 0.001 0.000 0.286 252 I C -0.735 174.933 176.117 -0.748 0.000 1.007 252 I CA -0.431 60.566 61.300 -0.506 0.000 1.167 252 I CB 1.337 39.164 38.000 -0.288 0.000 1.320 252 I HN 0.623 nan 8.210 nan 0.000 0.458 253 H N 5.314 123.939 119.070 -0.742 0.000 2.690 253 H HA 0.408 4.965 4.556 0.001 0.000 0.289 253 H C -0.773 174.184 175.328 -0.618 0.000 1.089 253 H CA -0.436 55.185 56.048 -0.711 0.000 1.299 253 H CB 0.661 30.159 29.762 -0.440 0.000 1.405 253 H HN 0.542 nan 8.280 nan 0.000 0.463 254 T N 5.982 120.334 114.554 -0.338 0.000 2.794 254 T HA 0.275 4.625 4.350 0.001 0.000 0.280 254 T C -0.789 173.643 174.700 -0.446 0.000 0.987 254 T CA -0.432 61.504 62.100 -0.273 0.000 0.993 254 T CB 0.491 69.300 68.868 -0.099 0.000 0.939 254 T HN 0.302 nan 8.240 nan 0.000 0.449 255 F N 0.766 120.591 119.950 -0.207 0.000 2.520 255 F HA 0.610 5.138 4.527 0.001 0.000 0.322 255 F C 1.148 176.715 175.800 -0.387 0.000 1.103 255 F CA -0.943 56.883 58.000 -0.289 0.000 0.926 255 F CB 1.654 40.551 39.000 -0.172 0.000 1.154 255 F HN 0.705 nan 8.300 nan 0.000 0.453 256 G N 0.617 109.258 108.800 -0.266 0.000 2.535 256 G HA2 -0.061 3.900 3.960 0.001 0.000 0.210 256 G HA3 -0.061 3.900 3.960 0.001 0.000 0.210 256 G C -0.385 174.536 174.900 0.034 0.000 1.593 256 G CA 0.004 44.952 45.100 -0.253 0.000 0.948 256 G HN 0.573 nan 8.290 nan 0.000 0.476 257 D N 1.578 122.173 120.400 0.325 0.000 2.336 257 D HA 0.456 5.096 4.640 0.001 0.000 0.249 257 D C -0.038 176.304 176.300 0.070 0.000 1.213 257 D CA -0.235 53.936 54.000 0.285 0.000 0.870 257 D CB 1.144 42.127 40.800 0.305 0.000 1.076 257 D HN 0.241 nan 8.370 nan 0.000 0.483 258 A N 4.840 127.612 122.820 -0.079 0.000 2.303 258 A HA 0.583 4.904 4.320 0.001 0.000 0.317 258 A C -0.381 177.089 177.584 -0.190 0.000 1.149 258 A CA -0.472 51.378 52.037 -0.313 0.000 0.822 258 A CB 0.776 19.429 19.000 -0.577 0.000 1.131 258 A HN 0.838 nan 8.150 nan 0.000 0.493 259 H N 0.308 119.305 119.070 -0.122 0.000 3.094 259 H HA 0.557 5.113 4.556 0.001 0.000 0.346 259 H C -2.386 172.895 175.328 -0.078 0.000 1.238 259 H CA -0.838 55.130 56.048 -0.133 0.000 1.209 259 H CB 0.838 30.463 29.762 -0.229 0.000 1.911 259 H HN 0.617 nan 8.280 nan 0.000 0.540 260 L N 2.377 123.659 121.223 0.099 0.000 2.317 260 L HA 0.435 4.776 4.340 0.001 0.000 0.281 260 L C -1.357 175.569 176.870 0.093 0.000 1.024 260 L CA -0.551 54.400 54.840 0.184 0.000 0.810 260 L CB 1.000 43.138 42.059 0.131 0.000 1.240 260 L HN 0.569 nan 8.230 nan 0.000 0.427 261 Y N 3.035 123.467 120.300 0.220 0.000 2.354 261 Y HA 0.284 4.834 4.550 0.001 0.000 0.322 261 Y C 1.203 177.030 175.900 -0.122 0.000 1.253 261 Y CA -0.247 57.865 58.100 0.019 0.000 1.272 261 Y CB 1.344 39.835 38.460 0.051 0.000 1.255 261 Y HN 0.414 nan 8.280 nan 0.000 0.500 262 V N 1.391 121.272 119.914 -0.056 0.000 2.358 262 V HA -0.295 3.825 4.120 0.001 0.000 0.246 262 V C 1.878 177.927 176.094 -0.075 0.000 1.047 262 V CA 1.992 64.217 62.300 -0.124 0.000 1.035 262 V CB -0.526 31.262 31.823 -0.059 0.000 0.658 262 V HN 0.899 nan 8.190 nan 0.000 0.452 263 N N 0.135 118.771 118.700 -0.106 0.000 2.651 263 N HA -0.217 4.523 4.740 0.001 0.000 0.193 263 N C 1.137 176.495 175.510 -0.254 0.000 1.149 263 N CA 1.363 54.311 53.050 -0.169 0.000 0.933 263 N CB -0.488 37.873 38.487 -0.211 0.000 0.974 263 N HN 0.693 nan 8.380 nan 0.000 0.448 264 H N -0.521 118.524 119.070 -0.042 0.000 2.705 264 H HA 0.327 4.884 4.556 0.001 0.000 0.269 264 H C 1.817 176.993 175.328 -0.253 0.000 0.998 264 H CA -0.394 55.537 56.048 -0.195 0.000 1.193 264 H CB 0.553 30.248 29.762 -0.111 0.000 1.485 264 H HN 0.025 nan 8.280 nan 0.000 0.521 265 L N 0.368 121.578 121.223 -0.021 0.000 2.127 265 L HA -0.198 4.142 4.340 0.001 0.000 0.211 265 L C 1.614 178.456 176.870 -0.047 0.000 1.089 265 L CA 1.134 55.970 54.840 -0.007 0.000 0.757 265 L CB -0.213 41.877 42.059 0.051 0.000 0.899 265 L HN 0.316 nan 8.230 nan 0.000 0.434 266 D N -0.129 120.231 120.400 -0.066 0.000 2.092 266 D HA -0.209 4.432 4.640 0.001 0.000 0.193 266 D C 2.321 178.559 176.300 -0.103 0.000 0.994 266 D CA 1.305 55.266 54.000 -0.065 0.000 0.828 266 D CB -0.046 40.721 40.800 -0.055 0.000 0.963 266 D HN 0.231 nan 8.370 nan 0.000 0.450 267 Q N -0.303 119.365 119.800 -0.220 0.000 2.049 267 Q HA 0.006 4.347 4.340 0.001 0.000 0.198 267 Q C 2.065 177.947 176.000 -0.198 0.000 0.971 267 Q CA 0.413 56.062 55.803 -0.256 0.000 0.833 267 Q CB -0.260 28.140 28.738 -0.562 0.000 0.896 267 Q HN 0.241 nan 8.270 nan 0.000 0.434 268 I N 0.384 120.764 120.570 -0.317 0.000 2.394 268 I HA -0.207 3.964 4.170 0.001 0.000 0.251 268 I C 1.707 177.830 176.117 0.010 0.000 1.136 268 I CA 1.350 62.623 61.300 -0.045 0.000 1.425 268 I CB -0.137 37.871 38.000 0.014 0.000 1.079 268 I HN -0.003 nan 8.210 nan 0.000 0.425 269 K N 0.795 121.180 120.400 -0.026 0.000 2.026 269 K HA -0.228 4.093 4.320 0.001 0.000 0.208 269 K C 2.022 178.622 176.600 -0.001 0.000 1.048 269 K CA 1.796 58.081 56.287 -0.004 0.000 0.929 269 K CB -0.229 32.266 32.500 -0.008 0.000 0.713 269 K HN 0.514 nan 8.250 nan 0.000 0.439 270 E N 0.292 120.487 120.200 -0.008 0.000 2.152 270 E HA -0.223 4.128 4.350 0.001 0.000 0.192 270 E C 1.957 178.549 176.600 -0.012 0.000 0.983 270 E CA 1.406 57.801 56.400 -0.008 0.000 0.818 270 E CB -0.345 29.352 29.700 -0.005 0.000 0.758 270 E HN 0.423 nan 8.360 nan 0.000 0.467 271 Q N 0.295 120.112 119.800 0.028 0.000 2.096 271 Q HA -0.144 4.197 4.340 0.001 0.000 0.204 271 Q C 2.217 178.212 176.000 -0.009 0.000 0.982 271 Q CA 1.746 57.566 55.803 0.029 0.000 0.850 271 Q CB -0.188 28.651 28.738 0.169 0.000 0.901 271 Q HN 0.477 nan 8.270 nan 0.000 0.422 272 L N 0.675 121.917 121.223 0.031 0.000 2.131 272 L HA -0.141 4.199 4.340 0.001 0.000 0.210 272 L C 2.273 179.137 176.870 -0.009 0.000 1.092 272 L CA 1.348 56.203 54.840 0.027 0.000 0.759 272 L CB -0.350 41.728 42.059 0.031 0.000 0.903 272 L HN 0.354 nan 8.230 nan 0.000 0.435 273 S N -1.069 114.613 115.700 -0.030 0.000 2.720 273 S HA 0.047 4.517 4.470 0.001 0.000 0.222 273 S C 0.831 175.389 174.600 -0.071 0.000 0.958 273 S CA -0.223 57.957 58.200 -0.033 0.000 0.943 273 S CB -0.160 63.025 63.200 -0.024 0.000 0.779 273 S HN 0.303 nan 8.310 nan 0.000 0.526 274 R N 0.654 121.064 120.500 -0.151 0.000 2.607 274 R HA 0.555 4.896 4.340 0.001 0.000 0.261 274 R C -0.656 175.599 176.300 -0.074 0.000 1.051 274 R CA -0.396 55.516 56.100 -0.312 0.000 1.110 274 R CB 0.842 30.594 30.300 -0.914 0.000 1.158 274 R HN 0.120 nan 8.270 nan 0.000 0.543 275 T N 2.518 117.143 114.554 0.120 0.000 2.912 275 T HA 0.273 4.624 4.350 0.001 0.000 0.326 275 T C -2.457 172.410 174.700 0.278 0.000 1.080 275 T CA -1.640 60.580 62.100 0.200 0.000 1.000 275 T CB 1.272 70.247 68.868 0.178 0.000 1.008 275 T HN 0.337 nan 8.240 nan 0.000 0.473 276 P HA 0.120 nan 4.420 nan 0.000 0.264 276 P C 0.025 177.430 177.300 0.175 0.000 1.173 276 P CA -0.083 63.145 63.100 0.213 0.000 0.761 276 P CB 0.591 32.391 31.700 0.166 0.000 0.794 277 R N 3.394 123.977 120.500 0.139 0.000 2.674 277 R HA 0.488 4.829 4.340 0.001 0.000 0.266 277 R C -2.210 174.134 176.300 0.075 0.000 1.016 277 R CA -1.981 54.159 56.100 0.067 0.000 1.062 277 R CB -0.341 29.952 30.300 -0.012 0.000 1.142 277 R HN 0.306 nan 8.270 nan 0.000 0.517 278 P HA -0.032 nan 4.420 nan 0.000 0.261 278 P C -1.073 176.275 177.300 0.081 0.000 1.183 278 P CA 0.467 63.606 63.100 0.065 0.000 0.761 278 P CB 0.636 32.363 31.700 0.045 0.000 0.785 279 A N 6.583 129.464 122.820 0.100 0.000 2.332 279 A HA 0.498 4.818 4.320 0.001 0.000 0.258 279 A C -1.998 175.653 177.584 0.112 0.000 1.087 279 A CA -1.271 50.841 52.037 0.125 0.000 0.802 279 A CB -0.617 18.453 19.000 0.117 0.000 1.042 279 A HN 0.408 nan 8.150 nan 0.000 0.489 280 P HA 0.164 nan 4.420 nan 0.000 0.274 280 P C -0.324 176.992 177.300 0.027 0.000 1.231 280 P CA 0.037 63.169 63.100 0.054 0.000 0.790 280 P CB 0.661 32.360 31.700 -0.002 0.000 0.951 281 T N 2.439 116.984 114.554 -0.015 0.000 2.806 281 T HA 0.295 4.646 4.350 0.001 0.000 0.290 281 T C 0.045 174.671 174.700 -0.124 0.000 0.966 281 T CA -0.203 61.886 62.100 -0.019 0.000 1.060 281 T CB -0.080 68.787 68.868 -0.002 0.000 0.927 281 T HN 0.227 nan 8.240 nan 0.000 0.485 282 L N 4.469 125.605 121.223 -0.146 0.000 2.350 282 L HA 0.513 4.854 4.340 0.001 0.000 0.275 282 L C -0.212 176.541 176.870 -0.195 0.000 1.099 282 L CA 0.219 54.869 54.840 -0.316 0.000 0.808 282 L CB 0.956 42.736 42.059 -0.465 0.000 1.149 282 L HN 0.569 nan 8.230 nan 0.000 0.442 283 Q N 5.416 125.120 119.800 -0.161 0.000 2.296 283 Q HA 0.415 4.756 4.340 0.001 0.000 0.254 283 Q C -2.095 173.885 176.000 -0.033 0.000 0.936 283 Q CA -0.514 55.250 55.803 -0.065 0.000 0.834 283 Q CB 1.442 30.154 28.738 -0.043 0.000 1.340 283 Q HN 0.742 nan 8.270 nan 0.000 0.428 284 L N 2.043 123.271 121.223 0.009 0.000 2.334 284 L HA 0.488 4.829 4.340 0.001 0.000 0.272 284 L C 0.514 177.415 176.870 0.053 0.000 1.020 284 L CA -1.184 53.669 54.840 0.021 0.000 0.812 284 L CB 1.029 43.055 42.059 -0.053 0.000 1.264 284 L HN 0.566 nan 8.230 nan 0.000 0.439 285 N N 2.554 121.259 118.700 0.008 0.000 2.332 285 N HA -0.039 4.701 4.740 0.001 0.000 0.274 285 N C -1.855 173.718 175.510 0.105 0.000 1.351 285 N CA -0.743 52.296 53.050 -0.017 0.000 0.875 285 N CB 1.020 39.378 38.487 -0.214 0.000 1.140 285 N HN 0.373 nan 8.380 nan 0.000 0.489 286 P HA -0.005 nan 4.420 nan 0.000 0.216 286 P C 0.468 177.650 177.300 -0.196 0.000 1.153 286 P CA 0.928 64.044 63.100 0.027 0.000 0.844 286 P CB 0.304 32.022 31.700 0.030 0.000 0.787 287 D N -1.157 119.150 120.400 -0.156 0.000 2.309 287 D HA -0.079 4.562 4.640 0.001 0.000 0.212 287 D C 0.766 176.866 176.300 -0.333 0.000 0.968 287 D CA 1.057 54.945 54.000 -0.187 0.000 0.882 287 D CB -0.078 40.674 40.800 -0.080 0.000 0.918 287 D HN 0.089 nan 8.370 nan 0.000 0.503 288 K N -0.234 119.986 120.400 -0.300 0.000 2.244 288 K HA 0.236 4.557 4.320 0.001 0.000 0.260 288 K C -0.207 176.454 176.600 0.102 0.000 0.951 288 K CA -0.498 55.718 56.287 -0.118 0.000 0.826 288 K CB 0.830 33.239 32.500 -0.152 0.000 1.108 288 K HN 0.185 nan 8.250 nan 0.000 0.433 289 H N 1.171 120.434 119.070 0.321 0.000 3.535 289 H HA 0.042 4.599 4.556 0.001 0.000 0.260 289 H C -0.735 174.704 175.328 0.184 0.000 1.173 289 H CA -0.443 55.785 56.048 0.299 0.000 1.168 289 H CB 0.894 30.723 29.762 0.112 0.000 1.568 289 H HN 0.548 nan 8.280 nan 0.000 0.602 290 D N 3.703 124.305 120.400 0.338 0.000 2.416 290 D HA 0.024 4.664 4.640 0.001 0.000 0.240 290 D C 1.499 177.903 176.300 0.173 0.000 1.250 290 D CA -0.255 53.846 54.000 0.168 0.000 0.967 290 D CB 0.403 41.298 40.800 0.158 0.000 1.059 290 D HN 0.541 nan 8.370 nan 0.000 0.512 291 I N -2.842 117.657 120.570 -0.118 0.000 2.493 291 I HA -0.152 4.018 4.170 0.001 0.000 0.254 291 I C 0.962 177.155 176.117 0.127 0.000 1.160 291 I CA 0.799 61.927 61.300 -0.286 0.000 1.445 291 I CB -0.384 37.380 38.000 -0.393 0.000 1.086 291 I HN -0.065 nan 8.210 nan 0.000 0.433 292 F N 1.455 121.443 119.950 0.063 0.000 2.811 292 F HA 0.099 4.626 4.527 0.001 0.000 0.301 292 F C 0.968 176.768 175.800 -0.000 0.000 1.151 292 F CA 0.212 58.252 58.000 0.067 0.000 1.412 292 F CB -0.886 38.136 39.000 0.036 0.000 1.113 292 F HN 0.197 nan 8.300 nan 0.000 0.579 293 D N -1.402 119.143 120.400 0.241 0.000 2.501 293 D HA 0.088 4.729 4.640 0.001 0.000 0.226 293 D C -0.286 176.165 176.300 0.252 0.000 1.198 293 D CA 0.121 54.212 54.000 0.151 0.000 0.830 293 D CB 0.060 40.939 40.800 0.132 0.000 1.014 293 D HN -0.175 nan 8.370 nan 0.000 0.496 294 F N 0.970 120.977 119.950 0.096 0.000 2.385 294 F HA 0.386 4.914 4.527 0.001 0.000 0.336 294 F C 0.616 176.520 175.800 0.173 0.000 1.100 294 F CA -1.004 57.057 58.000 0.101 0.000 1.116 294 F CB 1.243 40.294 39.000 0.085 0.000 1.166 294 F HN -0.217 nan 8.300 nan 0.000 0.511 295 D N 1.895 122.388 120.400 0.155 0.000 2.490 295 D HA 0.306 4.947 4.640 0.001 0.000 0.232 295 D C 1.091 177.417 176.300 0.044 0.000 1.053 295 D CA -0.439 53.648 54.000 0.144 0.000 0.914 295 D CB 1.252 42.124 40.800 0.120 0.000 1.431 295 D HN 0.267 nan 8.370 nan 0.000 0.483 296 M N 1.651 121.284 119.600 0.056 0.000 2.422 296 M HA -0.286 4.195 4.480 0.001 0.000 0.252 296 M C 1.419 177.716 176.300 -0.004 0.000 1.058 296 M CA 1.993 57.298 55.300 0.007 0.000 1.060 296 M CB -1.695 30.904 32.600 -0.000 0.000 1.305 296 M HN 0.608 nan 8.290 nan 0.000 0.435 297 K N 0.114 120.503 120.400 -0.020 0.000 2.632 297 K HA -0.018 4.303 4.320 0.001 0.000 0.196 297 K C 0.033 176.573 176.600 -0.101 0.000 1.023 297 K CA 0.820 57.082 56.287 -0.042 0.000 1.098 297 K CB -0.275 32.204 32.500 -0.035 0.000 0.862 297 K HN 0.513 nan 8.250 nan 0.000 0.504 298 D N 0.764 121.068 120.400 -0.160 0.000 2.479 298 D HA 0.120 4.761 4.640 0.001 0.000 0.216 298 D C 0.200 176.431 176.300 -0.114 0.000 1.110 298 D CA -0.120 53.704 54.000 -0.293 0.000 0.841 298 D CB 0.465 40.768 40.800 -0.829 0.000 1.040 298 D HN 0.168 nan 8.370 nan 0.000 0.505 299 I N 1.675 122.267 120.570 0.036 0.000 2.304 299 I HA 0.149 4.319 4.170 0.001 0.000 0.291 299 I C 0.121 176.266 176.117 0.046 0.000 1.018 299 I CA -0.282 61.073 61.300 0.092 0.000 1.260 299 I CB 1.274 39.355 38.000 0.135 0.000 1.390 299 I HN -0.331 nan 8.210 nan 0.000 0.475 300 K N 6.009 126.402 120.400 -0.012 0.000 2.208 300 K HA 0.768 5.089 4.320 0.001 0.000 0.247 300 K C -1.605 174.901 176.600 -0.157 0.000 0.953 300 K CA -0.736 55.524 56.287 -0.045 0.000 0.837 300 K CB 1.684 34.154 32.500 -0.050 0.000 1.131 300 K HN 0.441 nan 8.250 nan 0.000 0.431 301 L N 5.144 126.214 121.223 -0.255 0.000 2.385 301 L HA 0.591 4.931 4.340 0.001 0.000 0.273 301 L C -1.844 174.866 176.870 -0.267 0.000 0.990 301 L CA -0.545 54.003 54.840 -0.487 0.000 0.821 301 L CB 1.518 42.973 42.059 -1.007 0.000 1.279 301 L HN 0.672 nan 8.230 nan 0.000 0.412 302 L N 1.908 123.013 121.223 -0.197 0.000 2.422 302 L HA 0.732 5.073 4.340 0.001 0.000 0.264 302 L C -0.536 176.307 176.870 -0.047 0.000 0.984 302 L CA -0.817 53.968 54.840 -0.092 0.000 0.819 302 L CB 2.207 44.226 42.059 -0.067 0.000 1.330 302 L HN 0.675 nan 8.230 nan 0.000 0.410 303 N N 0.051 118.748 118.700 -0.005 0.000 2.921 303 N HA -0.237 4.503 4.740 0.001 0.000 0.248 303 N C -1.075 174.482 175.510 0.078 0.000 1.118 303 N CA 0.645 53.707 53.050 0.021 0.000 0.740 303 N CB -1.318 37.178 38.487 0.015 0.000 1.091 303 N HN 0.848 nan 8.380 nan 0.000 0.553 304 Y N 2.151 122.409 120.300 -0.071 0.000 2.425 304 Y HA 0.427 4.977 4.550 0.001 0.000 0.347 304 Y C -0.237 175.637 175.900 -0.044 0.000 0.976 304 Y CA -1.229 56.837 58.100 -0.056 0.000 1.190 304 Y CB 0.560 38.971 38.460 -0.081 0.000 1.136 304 Y HN 0.030 nan 8.280 nan 0.000 0.517 305 D N 9.011 129.299 120.400 -0.186 0.000 2.456 305 D HA 0.357 4.997 4.640 0.001 0.000 0.287 305 D C -2.777 173.318 176.300 -0.342 0.000 1.186 305 D CA -2.003 51.849 54.000 -0.247 0.000 0.916 305 D CB 0.789 41.502 40.800 -0.144 0.000 1.029 305 D HN 0.279 nan 8.370 nan 0.000 0.498 306 P HA 0.157 nan 4.420 nan 0.000 0.274 306 P C -0.501 176.659 177.300 -0.233 0.000 1.256 306 P CA -0.316 62.557 63.100 -0.379 0.000 0.795 306 P CB 0.645 31.967 31.700 -0.629 0.000 1.038 307 Y N -0.149 120.081 120.300 -0.116 0.000 2.281 307 Y HA 0.209 4.760 4.550 0.001 0.000 0.337 307 Y C -1.281 174.580 175.900 -0.065 0.000 1.304 307 Y CA -1.568 56.496 58.100 -0.061 0.000 1.465 307 Y CB -0.843 37.608 38.460 -0.016 0.000 1.350 307 Y HN 0.291 nan 8.280 nan 0.000 0.575 308 P HA 0.019 nan 4.420 nan 0.000 0.266 308 P C -0.943 176.402 177.300 0.075 0.000 1.195 308 P CA -0.038 63.112 63.100 0.083 0.000 0.768 308 P CB 0.372 32.123 31.700 0.084 0.000 0.838 309 A N 4.112 126.959 122.820 0.045 0.000 2.483 309 A HA 0.301 4.621 4.320 0.001 0.000 0.238 309 A C 0.393 178.021 177.584 0.074 0.000 1.070 309 A CA -0.093 51.968 52.037 0.039 0.000 0.770 309 A CB -0.424 18.588 19.000 0.019 0.000 1.008 309 A HN 0.487 nan 8.150 nan 0.000 0.497 310 I N 1.478 122.117 120.570 0.114 0.000 2.378 310 I HA 0.305 4.476 4.170 0.001 0.000 0.291 310 I C 0.133 176.390 176.117 0.233 0.000 0.992 310 I CA -0.713 60.702 61.300 0.192 0.000 1.154 310 I CB 1.867 40.063 38.000 0.327 0.000 1.315 310 I HN 0.803 nan 8.210 nan 0.000 0.448 311 K N 5.617 126.125 120.400 0.179 0.000 2.143 311 K HA 0.882 5.203 4.320 0.001 0.000 0.272 311 K C -0.904 175.832 176.600 0.226 0.000 1.001 311 K CA -0.442 55.953 56.287 0.179 0.000 0.915 311 K CB 1.969 34.535 32.500 0.110 0.000 1.047 311 K HN 0.646 nan 8.250 nan 0.000 0.458 312 A N 2.873 125.867 122.820 0.291 0.000 2.539 312 A HA 0.609 4.929 4.320 0.001 0.000 0.296 312 A C -2.743 174.996 177.584 0.259 0.000 1.073 312 A CA -1.559 50.676 52.037 0.331 0.000 0.700 312 A CB 1.117 20.532 19.000 0.691 0.000 1.296 312 A HN 0.761 nan 8.150 nan 0.000 0.405 313 P HA 0.458 nan 4.420 nan 0.000 0.284 313 P C -0.441 176.926 177.300 0.112 0.000 1.253 313 P CA -0.153 63.008 63.100 0.102 0.000 0.800 313 P CB 1.131 32.843 31.700 0.020 0.000 0.961 314 V N 1.785 121.750 119.914 0.085 0.000 2.732 314 V HA 0.522 4.643 4.120 0.001 0.000 0.297 314 V C 0.957 177.001 176.094 -0.083 0.000 1.060 314 V CA -0.445 61.877 62.300 0.036 0.000 1.038 314 V CB 0.637 32.468 31.823 0.014 0.000 1.003 314 V HN 0.850 nan 8.190 nan 0.000 0.481 315 A N 0.000 122.685 122.820 -0.226 0.000 2.254 315 A HA 0.000 4.321 4.320 0.001 0.000 0.244 315 A CA 0.000 51.891 52.037 -0.243 0.000 0.836 315 A CB 0.000 18.806 19.000 -0.323 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486