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 1tvw_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 DIFLGVPFSI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 L N 2.598 123.900 121.223 0.131 0.000 2.043 2 L HA -0.157 4.183 4.340 0.001 0.000 0.212 2 L C 2.076 179.115 176.870 0.282 0.000 1.075 2 L CA 2.748 57.698 54.840 0.184 0.000 0.752 2 L CB -0.333 41.805 42.059 0.132 0.000 0.891 2 L HN 0.844 nan 8.230 nan 0.000 0.432 3 E N -2.449 117.877 120.200 0.211 0.000 2.435 3 E HA -0.177 4.174 4.350 0.001 0.000 0.195 3 E C 1.662 178.468 176.600 0.343 0.000 1.029 3 E CA 0.019 56.581 56.400 0.269 0.000 0.865 3 E CB -0.326 29.460 29.700 0.144 0.000 0.833 3 E HN 0.494 nan 8.360 nan 0.000 0.510 4 Q N 1.083 121.026 119.800 0.238 0.000 2.105 4 Q HA -0.193 4.147 4.340 0.001 0.000 0.217 4 Q C -0.483 175.626 176.000 0.182 0.000 1.029 4 Q CA 2.584 58.491 55.803 0.173 0.000 0.899 4 Q CB -1.744 27.060 28.738 0.111 0.000 1.000 4 Q HN 0.353 nan 8.270 nan 0.000 0.414 5 P HA -0.208 nan 4.420 nan 0.000 0.218 5 P C 1.250 178.674 177.300 0.207 0.000 1.154 5 P CA 1.611 64.788 63.100 0.129 0.000 0.872 5 P CB -0.414 31.256 31.700 -0.051 0.000 0.790 6 Y N -0.089 120.348 120.300 0.228 0.000 2.263 6 Y HA -0.107 4.444 4.550 0.001 0.000 0.292 6 Y C 1.983 177.917 175.900 0.058 0.000 1.130 6 Y CA 1.295 59.487 58.100 0.153 0.000 1.179 6 Y CB -0.887 37.683 38.460 0.183 0.000 0.998 6 Y HN -0.191 nan 8.280 nan 0.000 0.532 7 L N -0.167 121.073 121.223 0.029 0.000 2.093 7 L HA -0.172 4.168 4.340 0.001 0.000 0.208 7 L C 1.909 178.699 176.870 -0.132 0.000 1.085 7 L CA 1.320 56.098 54.840 -0.103 0.000 0.755 7 L CB -0.564 41.519 42.059 0.040 0.000 0.904 7 L HN 0.179 nan 8.230 nan 0.000 0.435 8 D N 0.173 120.541 120.400 -0.053 0.000 2.144 8 D HA -0.154 4.487 4.640 0.001 0.000 0.200 8 D C 2.065 178.304 176.300 -0.102 0.000 0.978 8 D CA 0.987 54.961 54.000 -0.045 0.000 0.833 8 D CB 0.020 40.827 40.800 0.012 0.000 0.961 8 D HN 0.172 nan 8.370 nan 0.000 0.470 9 L N 0.693 121.817 121.223 -0.166 0.000 2.072 9 L HA 0.021 4.362 4.340 0.001 0.000 0.205 9 L C 2.060 178.706 176.870 -0.374 0.000 1.079 9 L CA 1.711 56.349 54.840 -0.338 0.000 0.752 9 L CB -0.725 41.089 42.059 -0.408 0.000 0.906 9 L HN -0.056 nan 8.230 nan 0.000 0.436 10 A N -0.245 122.317 122.820 -0.430 0.000 1.845 10 A HA -0.219 4.102 4.320 0.001 0.000 0.215 10 A C 2.398 179.858 177.584 -0.207 0.000 1.195 10 A CA 1.905 53.722 52.037 -0.366 0.000 0.616 10 A CB -0.786 17.934 19.000 -0.466 0.000 0.832 10 A HN 0.400 nan 8.150 nan 0.000 0.443 11 K N 0.212 120.509 120.400 -0.172 0.000 2.034 11 K HA -0.237 4.083 4.320 0.001 0.000 0.214 11 K C 2.114 178.662 176.600 -0.087 0.000 1.051 11 K CA 2.247 58.472 56.287 -0.103 0.000 0.931 11 K CB -0.436 32.018 32.500 -0.077 0.000 0.715 11 K HN 0.579 nan 8.250 nan 0.000 0.446 12 K N 0.322 120.660 120.400 -0.103 0.000 1.987 12 K HA -0.150 4.170 4.320 0.001 0.000 0.216 12 K C 2.037 178.601 176.600 -0.059 0.000 1.051 12 K CA 1.977 58.217 56.287 -0.078 0.000 0.942 12 K CB -0.227 32.203 32.500 -0.116 0.000 0.722 12 K HN -0.040 nan 8.250 nan 0.000 0.444 13 V N 1.798 121.651 119.914 -0.101 0.000 2.380 13 V HA -0.275 3.846 4.120 0.001 0.000 0.251 13 V C 2.404 178.520 176.094 0.037 0.000 1.063 13 V CA 1.781 64.068 62.300 -0.021 0.000 1.055 13 V CB -0.432 31.362 31.823 -0.049 0.000 0.657 13 V HN 0.363 nan 8.190 nan 0.000 0.455 14 L N -0.537 120.656 121.223 -0.050 0.000 2.083 14 L HA -0.170 4.171 4.340 0.001 0.000 0.209 14 L C 2.203 179.037 176.870 -0.059 0.000 1.083 14 L CA 1.507 56.275 54.840 -0.120 0.000 0.752 14 L CB -0.390 41.597 42.059 -0.119 0.000 0.899 14 L HN 0.419 nan 8.230 nan 0.000 0.433 15 D N -0.343 120.056 120.400 -0.000 0.000 2.196 15 D HA -0.142 4.498 4.640 0.001 0.000 0.228 15 D C 1.612 177.978 176.300 0.109 0.000 1.028 15 D CA 1.176 55.198 54.000 0.037 0.000 0.924 15 D CB -0.367 40.445 40.800 0.020 0.000 1.025 15 D HN 0.378 nan 8.370 nan 0.000 0.438 16 E N 0.898 121.166 120.200 0.113 0.000 2.485 16 E HA 0.182 4.533 4.350 0.001 0.000 0.194 16 E C 0.776 177.554 176.600 0.296 0.000 1.098 16 E CA -0.117 56.394 56.400 0.184 0.000 0.878 16 E CB -0.331 29.448 29.700 0.132 0.000 0.939 16 E HN 0.071 nan 8.360 nan 0.000 0.503 17 G N 0.483 109.464 108.800 0.301 0.000 2.483 17 G HA2 0.156 4.116 3.960 0.001 0.000 0.248 17 G HA3 0.156 4.116 3.960 0.001 0.000 0.248 17 G C -1.029 174.139 174.900 0.447 0.000 1.248 17 G CA -0.402 44.921 45.100 0.372 0.000 0.838 17 G HN 0.236 nan 8.290 nan 0.000 0.566 18 H N -0.179 118.891 119.070 0.000 0.000 2.529 18 H HA 0.413 4.970 4.556 0.001 0.000 0.348 18 H C -0.450 174.698 175.328 -0.299 0.000 1.152 18 H CA -1.136 54.847 56.048 -0.108 0.000 1.202 18 H CB 1.490 31.226 29.762 -0.043 0.000 1.562 18 H HN 0.437 nan 8.280 nan 0.000 0.515 19 F N 2.159 121.854 119.950 -0.425 0.000 2.506 19 F HA 0.304 4.831 4.527 0.001 0.000 0.351 19 F C -0.167 175.479 175.800 -0.257 0.000 1.136 19 F CA 0.424 58.136 58.000 -0.480 0.000 1.298 19 F CB 0.343 39.100 39.000 -0.404 0.000 1.145 19 F HN 0.202 nan 8.300 nan 0.000 0.593 20 K N 6.540 126.354 120.400 -0.976 0.000 2.571 20 K HA 0.278 4.599 4.320 0.001 0.000 0.252 20 K C -2.862 173.196 176.600 -0.904 0.000 0.956 20 K CA -1.661 54.245 56.287 -0.634 0.000 0.822 20 K CB 2.456 34.700 32.500 -0.427 0.000 1.286 20 K HN 0.292 nan 8.250 nan 0.000 0.439 21 P HA 0.209 nan 4.420 nan 0.000 0.274 21 P C -0.911 176.062 177.300 -0.545 0.000 1.256 21 P CA -0.195 62.579 63.100 -0.544 0.000 0.795 21 P CB 0.804 32.390 31.700 -0.191 0.000 1.038 22 D N -1.661 118.371 120.400 -0.614 0.000 2.423 22 D HA 0.251 4.891 4.640 0.001 0.000 0.235 22 D C 1.441 177.616 176.300 -0.209 0.000 1.011 22 D CA -0.623 53.124 54.000 -0.421 0.000 0.963 22 D CB 1.258 41.777 40.800 -0.469 0.000 1.349 22 D HN 0.245 nan 8.370 nan 0.000 0.508 23 R N -0.578 119.864 120.500 -0.096 0.000 2.070 23 R HA -0.067 4.274 4.340 0.001 0.000 0.233 23 R C 0.676 177.006 176.300 0.050 0.000 1.137 23 R CA 1.171 57.273 56.100 0.002 0.000 0.945 23 R CB -1.038 29.281 30.300 0.032 0.000 0.845 23 R HN 0.412 nan 8.270 nan 0.000 0.430 24 T N -0.555 114.036 114.554 0.061 0.000 3.843 24 T HA 0.043 4.394 4.350 0.001 0.000 0.227 24 T C -0.027 174.737 174.700 0.106 0.000 1.043 24 T CA -0.580 61.603 62.100 0.139 0.000 1.012 24 T CB -0.488 68.473 68.868 0.154 0.000 1.279 24 T HN 0.261 nan 8.240 nan 0.000 0.730 25 H N 2.041 121.122 119.070 0.018 0.000 2.655 25 H HA -0.109 4.448 4.556 0.001 0.000 0.223 25 H C 0.077 175.398 175.328 -0.012 0.000 0.642 25 H CA 1.252 57.291 56.048 -0.014 0.000 1.452 25 H CB -0.394 29.364 29.762 -0.006 0.000 1.381 25 H HN 0.633 nan 8.280 nan 0.000 0.380 26 T N 2.126 116.478 114.554 -0.336 0.000 2.587 26 T HA 0.593 4.944 4.350 0.001 0.000 0.282 26 T C 0.448 174.889 174.700 -0.432 0.000 1.018 26 T CA -0.096 61.883 62.100 -0.201 0.000 1.120 26 T CB 1.576 70.346 68.868 -0.163 0.000 1.538 26 T HN 0.544 nan 8.240 nan 0.000 0.480 27 G N 0.482 109.057 108.800 -0.375 0.000 2.630 27 G HA2 0.692 4.653 3.960 0.001 0.000 0.296 27 G HA3 0.692 4.653 3.960 0.001 0.000 0.296 27 G C -1.363 173.120 174.900 -0.697 0.000 1.285 27 G CA -0.742 43.968 45.100 -0.649 0.000 0.958 27 G HN 0.912 nan 8.290 nan 0.000 0.479 28 T N -2.041 111.990 114.554 -0.872 0.000 3.097 28 T HA 0.424 4.775 4.350 0.001 0.000 0.332 28 T C -1.657 172.819 174.700 -0.374 0.000 1.269 28 T CA -0.636 61.154 62.100 -0.516 0.000 1.076 28 T CB 1.359 69.809 68.868 -0.696 0.000 1.209 28 T HN 0.354 nan 8.240 nan 0.000 0.474 29 Y N 1.697 121.926 120.300 -0.119 0.000 2.383 29 Y HA 0.571 5.121 4.550 0.001 0.000 0.344 29 Y C 0.697 176.609 175.900 0.020 0.000 0.986 29 Y CA -0.061 58.031 58.100 -0.013 0.000 1.175 29 Y CB 1.139 39.624 38.460 0.041 0.000 1.152 29 Y HN 0.782 nan 8.280 nan 0.000 0.511 30 S N 5.027 120.759 115.700 0.052 0.000 2.542 30 S HA 0.795 5.265 4.470 0.001 0.000 0.293 30 S C -0.784 173.848 174.600 0.053 0.000 1.089 30 S CA -0.875 57.365 58.200 0.067 0.000 0.961 30 S CB 1.688 64.873 63.200 -0.026 0.000 1.062 30 S HN 0.584 nan 8.310 nan 0.000 0.483 31 I N -1.054 119.551 120.570 0.059 0.000 2.769 31 I HA 0.768 4.938 4.170 0.001 0.000 0.298 31 I C -1.775 174.437 176.117 0.159 0.000 1.128 31 I CA -0.994 60.333 61.300 0.044 0.000 1.031 31 I CB 1.813 39.794 38.000 -0.032 0.000 1.235 31 I HN 0.532 nan 8.210 nan 0.000 0.423 32 F N 4.825 124.762 119.950 -0.022 0.000 2.427 32 F HA 0.815 5.343 4.527 0.001 0.000 0.348 32 F C 0.307 176.138 175.800 0.052 0.000 1.125 32 F CA -0.342 57.670 58.000 0.020 0.000 0.989 32 F CB 1.107 40.110 39.000 0.004 0.000 1.165 32 F HN 0.991 nan 8.300 nan 0.000 0.442 33 G N 4.108 112.755 108.800 -0.255 0.000 3.322 33 G HA2 0.195 4.156 3.960 0.001 0.000 0.686 33 G HA3 0.195 4.156 3.960 0.001 0.000 0.686 33 G C -1.707 173.228 174.900 0.057 0.000 1.015 33 G CA -0.481 44.476 45.100 -0.239 0.000 0.826 33 G HN 1.352 nan 8.290 nan 0.000 0.538 34 H N 0.624 119.701 119.070 0.012 0.000 3.120 34 H HA 0.561 5.118 4.556 0.001 0.000 0.314 34 H C -0.859 174.599 175.328 0.216 0.000 1.151 34 H CA -0.416 55.672 56.048 0.065 0.000 1.404 34 H CB 1.336 31.075 29.762 -0.038 0.000 2.031 34 H HN 0.655 nan 8.280 nan 0.000 0.513 35 Q N 4.168 123.879 119.800 -0.148 0.000 2.356 35 Q HA 0.592 4.933 4.340 0.001 0.000 0.270 35 Q C -1.039 174.860 176.000 -0.167 0.000 1.058 35 Q CA -1.131 54.627 55.803 -0.075 0.000 0.802 35 Q CB 2.867 31.517 28.738 -0.147 0.000 1.303 35 Q HN 0.670 nan 8.270 nan 0.000 0.444 36 M N 0.765 120.314 119.600 -0.085 0.000 2.433 36 M HA 0.692 5.173 4.480 0.001 0.000 0.290 36 M C -1.341 174.670 176.300 -0.482 0.000 1.173 36 M CA -1.023 54.133 55.300 -0.240 0.000 0.905 36 M CB 2.663 35.205 32.600 -0.096 0.000 1.692 36 M HN 0.475 nan 8.290 nan 0.000 0.462 37 R N 1.540 121.655 120.500 -0.641 0.000 2.854 37 R HA 0.874 5.215 4.340 0.001 0.000 0.271 37 R C -2.016 173.770 176.300 -0.857 0.000 0.994 37 R CA -0.633 55.084 56.100 -0.639 0.000 0.945 37 R CB 1.712 31.824 30.300 -0.312 0.000 1.194 37 R HN 0.713 nan 8.270 nan 0.000 0.476 38 F N -0.103 119.854 119.950 0.013 0.000 2.561 38 F HA 0.212 4.739 4.527 0.001 0.000 0.313 38 F C -0.212 175.620 175.800 0.054 0.000 1.126 38 F CA -1.088 56.946 58.000 0.057 0.000 0.918 38 F CB 2.033 41.097 39.000 0.106 0.000 1.199 38 F HN 0.484 nan 8.300 nan 0.000 0.444 39 D N 4.081 124.600 120.400 0.199 0.000 2.453 39 D HA 0.176 4.816 4.640 0.001 0.000 0.223 39 D C 1.067 177.454 176.300 0.144 0.000 1.183 39 D CA 0.160 54.240 54.000 0.134 0.000 0.933 39 D CB 0.697 41.553 40.800 0.094 0.000 1.038 39 D HN 0.623 nan 8.370 nan 0.000 0.513 40 L N 2.111 123.416 121.223 0.138 0.000 2.349 40 L HA -0.162 4.178 4.340 0.001 0.000 0.220 40 L C 1.883 178.850 176.870 0.162 0.000 1.130 40 L CA 0.713 55.629 54.840 0.128 0.000 0.791 40 L CB -0.253 41.827 42.059 0.034 0.000 0.918 40 L HN 0.227 nan 8.230 nan 0.000 0.444 41 S N -0.602 115.171 115.700 0.123 0.000 2.754 41 S HA 0.073 4.544 4.470 0.001 0.000 0.223 41 S C 1.170 175.835 174.600 0.109 0.000 0.951 41 S CA 0.281 58.554 58.200 0.121 0.000 0.954 41 S CB -0.062 63.193 63.200 0.091 0.000 0.780 41 S HN 0.410 nan 8.310 nan 0.000 0.509 42 K N 0.743 121.211 120.400 0.113 0.000 2.517 42 K HA 0.360 4.680 4.320 0.001 0.000 0.210 42 K C 0.515 177.171 176.600 0.094 0.000 1.166 42 K CA -0.046 56.298 56.287 0.095 0.000 1.030 42 K CB 1.552 34.106 32.500 0.090 0.000 0.974 42 K HN 0.299 nan 8.250 nan 0.000 0.585 43 G N 1.336 110.203 108.800 0.112 0.000 2.333 43 G HA2 0.031 3.991 3.960 0.001 0.000 0.330 43 G HA3 0.031 3.991 3.960 0.001 0.000 0.330 43 G C -2.081 172.886 174.900 0.111 0.000 1.465 43 G CA -1.087 44.074 45.100 0.101 0.000 0.996 43 G HN 0.020 nan 8.290 nan 0.000 0.655 44 F N 3.104 123.014 119.950 -0.066 0.000 2.424 44 F HA 0.563 5.090 4.527 0.001 0.000 0.356 44 F C -1.223 174.480 175.800 -0.161 0.000 1.110 44 F CA -2.248 55.679 58.000 -0.123 0.000 1.161 44 F CB 1.803 40.638 39.000 -0.276 0.000 1.115 44 F HN 0.183 nan 8.300 nan 0.000 0.507 45 P HA -0.027 nan 4.420 nan 0.000 0.246 45 P C -0.635 176.417 177.300 -0.414 0.000 1.675 45 P CA 0.165 62.966 63.100 -0.499 0.000 0.908 45 P CB -0.127 31.087 31.700 -0.809 0.000 1.890 46 L N 1.633 122.736 121.223 -0.199 0.000 2.265 46 L HA 0.232 4.572 4.340 0.001 0.000 0.289 46 L C 0.211 177.027 176.870 -0.091 0.000 1.033 46 L CA -0.855 53.874 54.840 -0.184 0.000 0.814 46 L CB 0.478 42.321 42.059 -0.361 0.000 1.203 46 L HN 0.012 nan 8.230 nan 0.000 0.423 47 L N 4.861 126.043 121.223 -0.067 0.000 2.640 47 L HA -0.023 4.318 4.340 0.001 0.000 0.280 47 L C 1.259 178.260 176.870 0.218 0.000 1.229 47 L CA 0.656 55.512 54.840 0.026 0.000 0.919 47 L CB 0.094 42.105 42.059 -0.080 0.000 1.168 47 L HN 0.827 nan 8.230 nan 0.000 0.496 48 T N -3.648 111.026 114.554 0.200 0.000 3.060 48 T HA -0.038 4.313 4.350 0.001 0.000 0.249 48 T C 1.313 176.163 174.700 0.250 0.000 1.079 48 T CA 0.428 62.657 62.100 0.215 0.000 1.013 48 T CB -0.114 68.867 68.868 0.190 0.000 0.975 48 T HN 0.721 nan 8.240 nan 0.000 0.518 49 T N -0.802 113.864 114.554 0.187 0.000 3.188 49 T HA 0.350 4.701 4.350 0.001 0.000 0.250 49 T C 0.098 174.853 174.700 0.092 0.000 1.077 49 T CA -0.497 61.667 62.100 0.108 0.000 0.967 49 T CB -0.251 68.597 68.868 -0.033 0.000 1.006 49 T HN 0.524 nan 8.240 nan 0.000 0.552 50 K N 0.529 120.997 120.400 0.114 0.000 2.610 50 K HA 0.324 4.645 4.320 0.001 0.000 0.267 50 K C -1.826 174.817 176.600 0.072 0.000 0.943 50 K CA -0.716 55.615 56.287 0.074 0.000 0.862 50 K CB 1.531 34.031 32.500 0.001 0.000 1.376 50 K HN -0.054 nan 8.250 nan 0.000 0.412 51 K N 2.755 123.189 120.400 0.057 0.000 2.378 51 K HA 0.202 4.523 4.320 0.001 0.000 0.288 51 K C -1.182 175.479 176.600 0.102 0.000 1.057 51 K CA -0.168 56.150 56.287 0.051 0.000 0.971 51 K CB 0.709 33.226 32.500 0.029 0.000 0.975 51 K HN 0.323 nan 8.250 nan 0.000 0.475 52 V N 7.653 127.675 119.914 0.180 0.000 2.417 52 V HA 0.364 4.485 4.120 0.001 0.000 0.291 52 V C -2.213 173.902 176.094 0.034 0.000 1.024 52 V CA -2.034 60.290 62.300 0.039 0.000 0.861 52 V CB 1.560 33.356 31.823 -0.044 0.000 0.985 52 V HN 0.770 nan 8.190 nan 0.000 0.436 53 P HA 0.193 nan 4.420 nan 0.000 0.260 53 P C 0.399 177.660 177.300 -0.066 0.000 1.651 53 P CA -0.248 62.829 63.100 -0.038 0.000 1.139 53 P CB 0.037 31.726 31.700 -0.019 0.000 1.756 54 F N 2.928 122.765 119.950 -0.188 0.000 2.250 54 F HA -0.078 4.450 4.527 0.001 0.000 0.301 54 F C 2.106 177.800 175.800 -0.176 0.000 1.077 54 F CA 1.838 59.698 58.000 -0.233 0.000 1.348 54 F CB -0.745 38.093 39.000 -0.271 0.000 1.040 54 F HN 0.276 nan 8.300 nan 0.000 0.509 55 G N 0.422 109.185 108.800 -0.061 0.000 2.421 55 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 55 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 55 G C 1.867 176.667 174.900 -0.167 0.000 1.171 55 G CA 0.991 46.015 45.100 -0.127 0.000 0.775 55 G HN 0.409 nan 8.290 nan 0.000 0.543 56 L N -0.002 121.155 121.223 -0.109 0.000 2.046 56 L HA -0.051 4.290 4.340 0.001 0.000 0.208 56 L C 2.896 179.694 176.870 -0.120 0.000 1.077 56 L CA 0.738 55.538 54.840 -0.066 0.000 0.747 56 L CB -0.400 41.692 42.059 0.054 0.000 0.896 56 L HN 0.222 nan 8.230 nan 0.000 0.432 57 I N -0.228 120.217 120.570 -0.207 0.000 2.127 57 I HA -0.325 3.845 4.170 0.001 0.000 0.241 57 I C 2.612 178.529 176.117 -0.333 0.000 1.075 57 I CA 1.469 62.629 61.300 -0.233 0.000 1.334 57 I CB -0.339 37.510 38.000 -0.252 0.000 1.040 57 I HN 0.205 nan 8.210 nan 0.000 0.405 58 K N 0.918 121.008 120.400 -0.517 0.000 1.977 58 K HA -0.210 4.111 4.320 0.001 0.000 0.218 58 K C 2.302 178.715 176.600 -0.313 0.000 1.051 58 K CA 2.283 58.283 56.287 -0.478 0.000 0.953 58 K CB -0.653 31.509 32.500 -0.563 0.000 0.727 58 K HN 0.412 nan 8.250 nan 0.000 0.445 59 S N 1.370 116.892 115.700 -0.298 0.000 2.372 59 S HA -0.296 4.174 4.470 0.001 0.000 0.227 59 S C 2.118 176.597 174.600 -0.202 0.000 1.044 59 S CA 1.897 59.917 58.200 -0.301 0.000 1.050 59 S CB -0.553 62.427 63.200 -0.366 0.000 0.901 59 S HN 0.425 nan 8.310 nan 0.000 0.447 60 E N 0.577 120.623 120.200 -0.257 0.000 2.077 60 E HA -0.156 4.195 4.350 0.001 0.000 0.193 60 E C 2.054 178.279 176.600 -0.625 0.000 0.989 60 E CA 1.217 57.385 56.400 -0.387 0.000 0.800 60 E CB -0.203 29.346 29.700 -0.251 0.000 0.746 60 E HN 0.480 nan 8.360 nan 0.000 0.452 61 L N 0.843 121.829 121.223 -0.394 0.000 2.141 61 L HA -0.080 4.261 4.340 0.001 0.000 0.209 61 L C 2.045 178.820 176.870 -0.158 0.000 1.094 61 L CA 1.296 55.996 54.840 -0.232 0.000 0.763 61 L CB -0.214 41.757 42.059 -0.147 0.000 0.908 61 L HN 0.204 nan 8.230 nan 0.000 0.437 62 L N -2.768 118.309 121.223 -0.243 0.000 2.179 62 L HA -0.157 4.183 4.340 0.001 0.000 0.208 62 L C 2.273 178.678 176.870 -0.776 0.000 1.096 62 L CA 0.859 55.468 54.840 -0.384 0.000 0.779 62 L CB -0.795 41.128 42.059 -0.225 0.000 0.922 62 L HN 0.409 nan 8.230 nan 0.000 0.443 63 W N 0.965 121.738 121.300 -0.879 0.000 2.355 63 W HA -0.214 4.447 4.660 0.001 0.000 0.309 63 W C 2.300 178.552 176.519 -0.445 0.000 1.206 63 W CA 1.290 58.055 57.345 -0.967 0.000 1.284 63 W CB -0.405 28.609 29.460 -0.743 0.000 1.145 63 W HN 0.001 nan 8.180 nan 0.000 0.502 64 F N 0.381 120.172 119.950 -0.265 0.000 2.095 64 F HA -0.177 4.351 4.527 0.001 0.000 0.298 64 F C 2.280 178.044 175.800 -0.059 0.000 1.104 64 F CA 1.209 59.007 58.000 -0.337 0.000 1.232 64 F CB -1.575 37.195 39.000 -0.382 0.000 0.987 64 F HN -0.151 nan 8.300 nan 0.000 0.475 65 L N -0.967 120.390 121.223 0.225 0.000 2.456 65 L HA -0.167 4.174 4.340 0.001 0.000 0.224 65 L C 1.637 178.760 176.870 0.422 0.000 1.148 65 L CA 0.774 55.836 54.840 0.371 0.000 0.825 65 L CB -0.682 41.578 42.059 0.335 0.000 0.937 65 L HN 0.204 nan 8.230 nan 0.000 0.450 66 H N -0.281 118.814 119.070 0.042 0.000 2.551 66 H HA 0.220 4.776 4.556 0.001 0.000 0.271 66 H C 1.704 176.967 175.328 -0.109 0.000 0.984 66 H CA -0.021 56.001 56.048 -0.044 0.000 1.164 66 H CB 0.220 29.895 29.762 -0.144 0.000 1.437 66 H HN 0.267 nan 8.280 nan 0.000 0.550 67 G N 1.557 110.354 108.800 -0.005 0.000 2.203 67 G HA2 -0.297 3.663 3.960 0.001 0.000 0.263 67 G HA3 -0.297 3.663 3.960 0.001 0.000 0.263 67 G C -0.105 174.663 174.900 -0.220 0.000 1.012 67 G CA 0.628 45.669 45.100 -0.098 0.000 0.749 67 G HN 0.492 nan 8.290 nan 0.000 0.512 68 D N -0.315 119.879 120.400 -0.343 0.000 2.256 68 D HA 0.568 5.209 4.640 0.001 0.000 0.250 68 D C 1.549 177.335 176.300 -0.857 0.000 1.093 68 D CA 0.430 54.203 54.000 -0.379 0.000 0.882 68 D CB 1.013 41.702 40.800 -0.184 0.000 1.185 68 D HN 0.305 nan 8.370 nan 0.000 0.437 69 T N 0.282 114.574 114.554 -0.435 0.000 3.043 69 T HA 0.156 4.507 4.350 0.001 0.000 0.272 69 T C 0.560 175.414 174.700 0.256 0.000 0.990 69 T CA -0.587 61.243 62.100 -0.449 0.000 0.897 69 T CB -0.165 68.499 68.868 -0.340 0.000 1.111 69 T HN 0.222 nan 8.240 nan 0.000 0.529 70 N N 1.783 120.702 118.700 0.364 0.000 2.520 70 N HA 0.193 4.933 4.740 0.001 0.000 0.273 70 N C 1.014 176.809 175.510 0.475 0.000 1.155 70 N CA -0.650 52.619 53.050 0.365 0.000 0.967 70 N CB 0.757 39.378 38.487 0.222 0.000 1.092 70 N HN 0.038 nan 8.380 nan 0.000 0.457 71 I N 3.004 123.742 120.570 0.281 0.000 3.083 71 I HA -0.157 4.014 4.170 0.001 0.000 0.273 71 I C 2.146 178.250 176.117 -0.021 0.000 1.297 71 I CA 0.592 61.934 61.300 0.069 0.000 1.452 71 I CB -0.669 37.410 38.000 0.131 0.000 1.078 71 I HN 0.614 nan 8.210 nan 0.000 0.484 72 R N 0.949 121.482 120.500 0.055 0.000 2.083 72 R HA -0.244 4.096 4.340 0.001 0.000 0.237 72 R C 2.368 178.682 176.300 0.023 0.000 1.137 72 R CA 1.732 57.839 56.100 0.012 0.000 0.951 72 R CB -0.669 29.658 30.300 0.045 0.000 0.851 72 R HN 0.198 nan 8.270 nan 0.000 0.434 73 F N 0.662 120.585 119.950 -0.045 0.000 2.126 73 F HA -0.168 4.359 4.527 0.001 0.000 0.299 73 F C 1.664 177.408 175.800 -0.092 0.000 1.096 73 F CA 1.615 59.611 58.000 -0.006 0.000 1.255 73 F CB -0.170 38.888 39.000 0.097 0.000 0.997 73 F HN 0.021 nan 8.300 nan 0.000 0.479 74 L N -0.265 120.876 121.223 -0.137 0.000 2.017 74 L HA -0.246 4.095 4.340 0.001 0.000 0.208 74 L C 2.481 179.186 176.870 -0.275 0.000 1.073 74 L CA 1.361 56.029 54.840 -0.287 0.000 0.745 74 L CB -0.874 40.867 42.059 -0.530 0.000 0.894 74 L HN 0.227 nan 8.230 nan 0.000 0.432 75 L N -0.779 120.280 121.223 -0.272 0.000 2.083 75 L HA -0.255 4.085 4.340 0.001 0.000 0.209 75 L C 2.604 179.309 176.870 -0.275 0.000 1.083 75 L CA 1.125 55.775 54.840 -0.317 0.000 0.752 75 L CB -0.514 41.433 42.059 -0.186 0.000 0.899 75 L HN 0.288 nan 8.230 nan 0.000 0.433 76 Q N -0.422 119.220 119.800 -0.263 0.000 2.197 76 Q HA -0.217 4.124 4.340 0.001 0.000 0.207 76 Q C 1.232 176.948 176.000 -0.474 0.000 0.984 76 Q CA 1.548 57.142 55.803 -0.349 0.000 0.869 76 Q CB 0.007 28.504 28.738 -0.402 0.000 0.906 76 Q HN 0.552 nan 8.270 nan 0.000 0.426 77 H N -1.356 117.485 119.070 -0.380 0.000 2.537 77 H HA 0.288 4.844 4.556 0.001 0.000 0.295 77 H C -0.254 174.920 175.328 -0.257 0.000 1.054 77 H CA -0.061 55.787 56.048 -0.334 0.000 1.156 77 H CB 0.484 30.007 29.762 -0.398 0.000 1.468 77 H HN 0.051 nan 8.280 nan 0.000 0.551 78 R N -0.282 120.100 120.500 -0.196 0.000 3.875 78 R HA -0.193 4.148 4.340 0.001 0.000 0.321 78 R C -0.604 175.547 176.300 -0.249 0.000 1.196 78 R CA 0.470 56.462 56.100 -0.179 0.000 0.868 78 R CB -2.138 28.123 30.300 -0.066 0.000 1.333 78 R HN 0.284 nan 8.270 nan 0.000 0.522 79 N N 0.418 118.917 118.700 -0.337 0.000 2.425 79 N HA 0.140 4.881 4.740 0.001 0.000 0.268 79 N C -0.069 175.196 175.510 -0.408 0.000 0.991 79 N CA -0.237 52.659 53.050 -0.256 0.000 0.931 79 N CB 0.616 39.007 38.487 -0.160 0.000 1.130 79 N HN 0.223 nan 8.380 nan 0.000 0.493 80 H N 4.026 123.117 119.070 0.035 0.000 2.784 80 H HA 0.167 4.724 4.556 0.001 0.000 0.273 80 H C 1.446 176.839 175.328 0.109 0.000 1.112 80 H CA -0.314 55.766 56.048 0.053 0.000 1.162 80 H CB 1.088 30.864 29.762 0.024 0.000 1.586 80 H HN 0.465 nan 8.280 nan 0.000 0.548 81 I N 0.149 120.847 120.570 0.213 0.000 2.121 81 I HA -0.315 3.855 4.170 0.001 0.000 0.243 81 I C 1.605 177.822 176.117 0.167 0.000 1.047 81 I CA 1.770 63.175 61.300 0.174 0.000 1.308 81 I CB -0.939 37.181 38.000 0.199 0.000 1.015 81 I HN 0.335 nan 8.210 nan 0.000 0.410 82 W N 0.975 122.414 121.300 0.230 0.000 3.139 82 W HA 0.026 4.687 4.660 0.001 0.000 0.260 82 W C 1.965 178.739 176.519 0.425 0.000 1.312 82 W CA -0.106 57.503 57.345 0.441 0.000 1.606 82 W CB -0.892 28.818 29.460 0.416 0.000 1.118 82 W HN 0.159 nan 8.180 nan 0.000 0.675 83 D N 1.034 121.701 120.400 0.446 0.000 2.192 83 D HA -0.278 4.363 4.640 0.001 0.000 0.189 83 D C 1.613 178.156 176.300 0.405 0.000 1.007 83 D CA 2.112 56.356 54.000 0.407 0.000 0.859 83 D CB -0.452 40.525 40.800 0.296 0.000 0.936 83 D HN 0.304 nan 8.370 nan 0.000 0.447 84 E N -0.903 119.416 120.200 0.199 0.000 2.219 84 E HA -0.207 4.144 4.350 0.001 0.000 0.198 84 E C 1.904 178.542 176.600 0.064 0.000 0.998 84 E CA 0.949 57.396 56.400 0.078 0.000 0.818 84 E CB -0.281 29.263 29.700 -0.261 0.000 0.741 84 E HN 0.569 nan 8.360 nan 0.000 0.477 85 W N -0.024 121.516 121.300 0.401 0.000 2.770 85 W HA 0.123 4.784 4.660 0.001 0.000 0.256 85 W C 2.271 179.020 176.519 0.384 0.000 1.291 85 W CA 0.363 57.934 57.345 0.378 0.000 1.396 85 W CB 0.154 29.861 29.460 0.412 0.000 1.114 85 W HN 0.062 nan 8.180 nan 0.000 0.637 86 A N -0.528 122.665 122.820 0.621 0.000 1.901 86 A HA -0.024 4.297 4.320 0.001 0.000 0.210 86 A C 1.622 179.406 177.584 0.333 0.000 1.208 86 A CA 0.546 52.948 52.037 0.608 0.000 0.644 86 A CB -1.097 18.415 19.000 0.852 0.000 0.863 86 A HN 0.227 nan 8.150 nan 0.000 0.454 87 F N 1.315 121.310 119.950 0.075 0.000 2.126 87 F HA -0.205 4.323 4.527 0.001 0.000 0.299 87 F C 2.142 177.804 175.800 -0.230 0.000 1.096 87 F CA 2.142 59.948 58.000 -0.323 0.000 1.255 87 F CB -0.099 38.807 39.000 -0.157 0.000 0.997 87 F HN 0.344 nan 8.300 nan 0.000 0.479 88 E N 0.322 120.639 120.200 0.195 0.000 2.273 88 E HA -0.201 4.150 4.350 0.001 0.000 0.198 88 E C 1.746 178.383 176.600 0.061 0.000 1.002 88 E CA 1.345 57.873 56.400 0.213 0.000 0.828 88 E CB -0.066 29.847 29.700 0.354 0.000 0.747 88 E HN 0.236 nan 8.360 nan 0.000 0.491 89 K N -0.659 119.776 120.400 0.058 0.000 2.190 89 K HA -0.021 4.299 4.320 0.001 0.000 0.202 89 K C 2.005 178.618 176.600 0.022 0.000 1.045 89 K CA 0.808 57.161 56.287 0.110 0.000 0.976 89 K CB -1.277 31.372 32.500 0.250 0.000 0.849 89 K HN 0.333 nan 8.250 nan 0.000 0.468 90 W N 2.506 123.541 121.300 -0.441 0.000 2.305 90 W HA -0.268 4.393 4.660 0.001 0.000 0.308 90 W C 1.270 177.276 176.519 -0.854 0.000 1.226 90 W CA 1.336 58.133 57.345 -0.914 0.000 1.253 90 W CB 0.027 28.560 29.460 -1.545 0.000 1.146 90 W HN -0.194 nan 8.180 nan 0.000 0.507 91 V N 1.081 120.269 119.914 -1.210 0.000 2.488 91 V HA -0.155 3.965 4.120 0.001 0.000 0.246 91 V C 1.558 177.333 176.094 -0.532 0.000 1.046 91 V CA 1.621 63.042 62.300 -1.466 0.000 1.053 91 V CB -0.630 30.317 31.823 -1.459 0.000 0.679 91 V HN 0.013 nan 8.190 nan 0.000 0.458 92 K N 0.917 121.155 120.400 -0.270 0.000 3.165 92 K HA 0.180 4.501 4.320 0.001 0.000 0.270 92 K C 0.322 176.925 176.600 0.005 0.000 1.111 92 K CA -0.035 56.215 56.287 -0.063 0.000 1.216 92 K CB 0.093 32.598 32.500 0.009 0.000 1.229 92 K HN 0.411 nan 8.250 nan 0.000 0.435 93 S N -0.687 115.005 115.700 -0.013 0.000 2.634 93 S HA 0.178 4.649 4.470 0.001 0.000 0.296 93 S C 0.114 174.774 174.600 0.100 0.000 1.104 93 S CA -0.778 57.481 58.200 0.099 0.000 0.920 93 S CB 1.445 64.784 63.200 0.233 0.000 1.111 93 S HN 0.157 nan 8.310 nan 0.000 0.493 94 D N 1.182 121.666 120.400 0.139 0.000 2.144 94 D HA -0.016 4.624 4.640 0.001 0.000 0.200 94 D C 1.549 177.945 176.300 0.159 0.000 0.978 94 D CA 0.688 54.769 54.000 0.136 0.000 0.833 94 D CB 0.076 40.953 40.800 0.128 0.000 0.961 94 D HN 0.545 nan 8.370 nan 0.000 0.470 95 E N -0.079 120.226 120.200 0.175 0.000 2.150 95 E HA -0.131 4.220 4.350 0.001 0.000 0.193 95 E C 0.007 176.593 176.600 -0.024 0.000 0.985 95 E CA 0.120 56.594 56.400 0.124 0.000 0.814 95 E CB -0.218 29.720 29.700 0.396 0.000 0.752 95 E HN 0.294 nan 8.360 nan 0.000 0.466 96 Y N 1.805 121.915 120.300 -0.318 0.000 2.802 96 Y HA -0.103 4.448 4.550 0.001 0.000 0.333 96 Y C -0.686 175.181 175.900 -0.056 0.000 1.244 96 Y CA 0.261 57.979 58.100 -0.637 0.000 1.558 96 Y CB -0.163 37.817 38.460 -0.801 0.000 1.233 96 Y HN -0.048 nan 8.280 nan 0.000 0.547 97 H N 3.980 122.653 119.070 -0.663 0.000 2.800 97 H HA 0.646 5.202 4.556 0.001 0.000 0.322 97 H C 0.414 175.340 175.328 -0.670 0.000 0.979 97 H CA -0.378 55.359 56.048 -0.518 0.000 1.277 97 H CB 1.166 30.808 29.762 -0.200 0.000 1.484 97 H HN 0.876 nan 8.280 nan 0.000 0.512 98 G N 2.811 111.223 108.800 -0.648 0.000 2.302 98 G HA2 -0.031 3.929 3.960 0.001 0.000 0.264 98 G HA3 -0.031 3.929 3.960 0.001 0.000 0.264 98 G C -2.526 172.120 174.900 -0.424 0.000 1.335 98 G CA -1.220 43.595 45.100 -0.474 0.000 0.982 98 G HN 0.398 nan 8.290 nan 0.000 0.473 99 P HA 0.253 nan 4.420 nan 0.000 0.253 99 P C -0.612 176.667 177.300 -0.035 0.000 1.170 99 P CA 0.244 63.267 63.100 -0.129 0.000 0.806 99 P CB 0.322 31.979 31.700 -0.072 0.000 0.775 100 D N 4.363 124.730 120.400 -0.055 0.000 2.419 100 D HA -0.089 4.551 4.640 0.001 0.000 0.281 100 D C 0.887 177.329 176.300 0.236 0.000 1.398 100 D CA 0.338 54.389 54.000 0.086 0.000 1.047 100 D CB 0.249 41.078 40.800 0.048 0.000 1.115 100 D HN 0.166 nan 8.370 nan 0.000 0.540 101 M N 2.241 122.067 119.600 0.376 0.000 2.722 101 M HA -0.041 4.440 4.480 0.001 0.000 0.238 101 M C 0.402 177.126 176.300 0.706 0.000 1.098 101 M CA 0.329 55.986 55.300 0.595 0.000 1.062 101 M CB -1.664 31.090 32.600 0.257 0.000 1.573 101 M HN 0.291 nan 8.290 nan 0.000 0.531 102 T N 1.690 116.533 114.554 0.482 0.000 2.777 102 T HA -0.012 4.338 4.350 0.001 0.000 0.273 102 T C 0.628 175.455 174.700 0.211 0.000 1.016 102 T CA 0.424 62.715 62.100 0.319 0.000 1.156 102 T CB -0.554 68.437 68.868 0.206 0.000 1.019 102 T HN 0.636 nan 8.240 nan 0.000 0.503 103 D N 0.543 120.974 120.400 0.051 0.000 2.792 103 D HA -0.339 4.301 4.640 0.001 0.000 0.231 103 D C 0.287 176.329 176.300 -0.430 0.000 1.160 103 D CA 1.272 55.133 54.000 -0.231 0.000 0.697 103 D CB -2.198 38.463 40.800 -0.231 0.000 1.070 103 D HN 0.694 nan 8.370 nan 0.000 0.426 104 F N -1.456 118.292 119.950 -0.337 0.000 2.147 104 F HA -0.035 4.492 4.527 0.001 0.000 0.301 104 F C 2.441 177.794 175.800 -0.744 0.000 1.084 104 F CA 1.138 58.740 58.000 -0.662 0.000 1.268 104 F CB -1.255 37.532 39.000 -0.355 0.000 1.009 104 F HN 0.135 nan 8.300 nan 0.000 0.486 105 G N 0.136 108.281 108.800 -1.092 0.000 2.421 105 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 105 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 105 G C 1.534 176.131 174.900 -0.505 0.000 1.171 105 G CA 1.127 45.773 45.100 -0.758 0.000 0.775 105 G HN 0.546 nan 8.290 nan 0.000 0.543 106 H N 0.375 119.173 119.070 -0.454 0.000 2.299 106 H HA 0.048 4.605 4.556 0.001 0.000 0.302 106 H C 2.904 178.067 175.328 -0.275 0.000 1.078 106 H CA 1.056 56.929 56.048 -0.292 0.000 1.323 106 H CB 0.029 29.645 29.762 -0.243 0.000 1.381 106 H HN 0.249 nan 8.280 nan 0.000 0.498 107 R N 0.864 121.203 120.500 -0.267 0.000 2.127 107 R HA -0.101 4.240 4.340 0.001 0.000 0.238 107 R C 2.542 178.730 176.300 -0.187 0.000 1.134 107 R CA 1.516 57.428 56.100 -0.314 0.000 0.975 107 R CB -0.153 29.708 30.300 -0.732 0.000 0.865 107 R HN 0.338 nan 8.270 nan 0.000 0.447 108 S N -0.061 115.518 115.700 -0.202 0.000 2.496 108 S HA -0.126 4.345 4.470 0.001 0.000 0.224 108 S C 1.907 176.522 174.600 0.025 0.000 0.996 108 S CA 0.365 58.577 58.200 0.020 0.000 0.927 108 S CB 0.070 63.367 63.200 0.161 0.000 0.774 108 S HN 0.302 nan 8.310 nan 0.000 0.524 109 Q N 1.090 120.852 119.800 -0.063 0.000 2.152 109 Q HA -0.135 4.206 4.340 0.001 0.000 0.206 109 Q C 0.981 176.980 176.000 -0.002 0.000 0.985 109 Q CA 1.240 57.015 55.803 -0.047 0.000 0.863 109 Q CB 0.063 28.743 28.738 -0.096 0.000 0.904 109 Q HN 0.315 nan 8.270 nan 0.000 0.422 110 K N 0.998 121.400 120.400 0.003 0.000 2.402 110 K HA 0.054 4.375 4.320 0.001 0.000 0.204 110 K C -0.864 175.757 176.600 0.035 0.000 1.056 110 K CA 0.604 56.903 56.287 0.020 0.000 1.069 110 K CB 0.217 32.727 32.500 0.017 0.000 0.888 110 K HN 0.382 nan 8.250 nan 0.000 0.546 111 D N 1.779 122.208 120.400 0.048 0.000 6.738 111 D HA -0.172 4.469 4.640 0.001 0.000 0.176 111 D C -1.990 174.353 176.300 0.073 0.000 1.109 111 D CA 0.280 54.328 54.000 0.079 0.000 0.936 111 D CB -0.392 40.458 40.800 0.082 0.000 1.412 111 D HN 0.142 nan 8.370 nan 0.000 0.801 112 P HA 0.128 nan 4.420 nan 0.000 0.268 112 P C 0.915 178.278 177.300 0.105 0.000 1.272 112 P CA 0.161 63.314 63.100 0.089 0.000 0.773 112 P CB 0.137 31.892 31.700 0.092 0.000 1.799 113 E N -0.944 119.330 120.200 0.123 0.000 2.158 113 E HA -0.046 4.304 4.350 0.001 0.000 0.191 113 E C 1.895 178.584 176.600 0.149 0.000 0.982 113 E CA 0.869 57.331 56.400 0.102 0.000 0.823 113 E CB -1.528 28.213 29.700 0.068 0.000 0.766 113 E HN 0.092 nan 8.360 nan 0.000 0.468 114 F N 1.646 121.644 119.950 0.081 0.000 2.269 114 F HA 0.024 4.552 4.527 0.001 0.000 0.301 114 F C 2.231 178.138 175.800 0.178 0.000 1.082 114 F CA 0.690 58.768 58.000 0.130 0.000 1.360 114 F CB -0.579 38.495 39.000 0.124 0.000 1.041 114 F HN 0.106 nan 8.300 nan 0.000 0.512 115 A N 0.436 123.467 122.820 0.353 0.000 1.863 115 A HA -0.288 4.033 4.320 0.001 0.000 0.218 115 A C 2.505 180.170 177.584 0.135 0.000 1.233 115 A CA 2.758 54.916 52.037 0.200 0.000 0.655 115 A CB -1.654 17.359 19.000 0.021 0.000 0.839 115 A HN 0.427 nan 8.150 nan 0.000 0.454 116 A N -0.455 122.406 122.820 0.068 0.000 1.849 116 A HA -0.083 4.238 4.320 0.001 0.000 0.217 116 A C 2.398 180.059 177.584 0.130 0.000 1.202 116 A CA 3.390 55.456 52.037 0.048 0.000 0.629 116 A CB -1.665 17.353 19.000 0.029 0.000 0.834 116 A HN 1.291 nan 8.150 nan 0.000 0.447 117 V N -2.498 117.497 119.914 0.135 0.000 2.278 117 V HA -0.359 3.762 4.120 0.001 0.000 0.251 117 V C 2.394 178.654 176.094 0.276 0.000 1.062 117 V CA 2.524 64.911 62.300 0.144 0.000 1.038 117 V CB -1.680 30.160 31.823 0.029 0.000 0.646 117 V HN 0.603 nan 8.190 nan 0.000 0.447 118 Y N 2.681 123.164 120.300 0.306 0.000 2.070 118 Y HA -0.256 4.294 4.550 0.001 0.000 0.280 118 Y C 2.584 178.593 175.900 0.182 0.000 1.148 118 Y CA 2.361 60.664 58.100 0.338 0.000 1.125 118 Y CB -1.068 37.691 38.460 0.499 0.000 0.975 118 Y HN 0.414 nan 8.280 nan 0.000 0.492 119 H N -0.642 118.278 119.070 -0.250 0.000 2.491 119 H HA -0.008 4.549 4.556 0.001 0.000 0.290 119 H C 2.023 177.230 175.328 -0.202 0.000 1.050 119 H CA 1.401 57.217 56.048 -0.387 0.000 1.309 119 H CB -0.156 29.501 29.762 -0.174 0.000 1.392 119 H HN 0.430 nan 8.280 nan 0.000 0.554 120 E N 0.440 120.678 120.200 0.063 0.000 2.086 120 E HA -0.070 4.281 4.350 0.001 0.000 0.190 120 E C 1.753 178.414 176.600 0.102 0.000 0.975 120 E CA 0.630 57.072 56.400 0.070 0.000 0.813 120 E CB 0.222 29.973 29.700 0.085 0.000 0.768 120 E HN 0.283 nan 8.360 nan 0.000 0.457 121 E N -0.190 120.112 120.200 0.170 0.000 2.268 121 E HA -0.150 4.200 4.350 0.001 0.000 0.195 121 E C 1.785 178.607 176.600 0.370 0.000 0.995 121 E CA 0.604 57.220 56.400 0.359 0.000 0.836 121 E CB -0.131 29.912 29.700 0.572 0.000 0.763 121 E HN 0.282 nan 8.360 nan 0.000 0.491 122 M N 0.735 120.321 119.600 -0.023 0.000 2.156 122 M HA -0.015 4.466 4.480 0.001 0.000 0.264 122 M C 2.068 178.378 176.300 0.016 0.000 1.067 122 M CA 1.381 56.569 55.300 -0.186 0.000 1.131 122 M CB -0.418 31.811 32.600 -0.618 0.000 1.368 122 M HN 0.052 nan 8.290 nan 0.000 0.416 123 A N -0.561 122.254 122.820 -0.008 0.000 1.933 123 A HA -0.178 4.142 4.320 0.001 0.000 0.218 123 A C 2.078 179.706 177.584 0.073 0.000 1.175 123 A CA 1.787 53.831 52.037 0.012 0.000 0.628 123 A CB -0.553 18.451 19.000 0.006 0.000 0.814 123 A HN 0.390 nan 8.150 nan 0.000 0.444 124 K N -0.718 119.767 120.400 0.141 0.000 1.977 124 K HA -0.124 4.196 4.320 0.001 0.000 0.218 124 K C 1.580 178.256 176.600 0.127 0.000 1.051 124 K CA 1.654 58.037 56.287 0.159 0.000 0.953 124 K CB -0.943 31.731 32.500 0.290 0.000 0.727 124 K HN 0.402 nan 8.250 nan 0.000 0.445 125 F N 2.340 122.320 119.950 0.050 0.000 2.115 125 F HA -0.271 4.257 4.527 0.001 0.000 0.300 125 F C 1.496 177.273 175.800 -0.038 0.000 1.092 125 F CA 1.890 59.809 58.000 -0.136 0.000 1.245 125 F CB -0.368 38.672 39.000 0.067 0.000 0.995 125 F HN 0.156 nan 8.300 nan 0.000 0.481 126 D N -0.460 119.938 120.400 -0.004 0.000 2.224 126 D HA -0.144 4.497 4.640 0.001 0.000 0.205 126 D C 1.789 178.040 176.300 -0.082 0.000 0.965 126 D CA 1.301 55.239 54.000 -0.103 0.000 0.852 126 D CB -0.419 40.403 40.800 0.036 0.000 0.947 126 D HN 0.368 nan 8.370 nan 0.000 0.494 127 D N 0.321 120.704 120.400 -0.028 0.000 2.103 127 D HA -0.074 4.566 4.640 0.001 0.000 0.199 127 D C 2.077 178.370 176.300 -0.011 0.000 0.978 127 D CA 0.640 54.662 54.000 0.037 0.000 0.829 127 D CB 0.285 41.099 40.800 0.024 0.000 0.981 127 D HN -0.132 nan 8.370 nan 0.000 0.464 128 R N 0.369 120.760 120.500 -0.183 0.000 2.103 128 R HA -0.119 4.222 4.340 0.001 0.000 0.234 128 R C 2.435 178.621 176.300 -0.190 0.000 1.132 128 R CA 0.826 56.694 56.100 -0.387 0.000 0.925 128 R CB -1.270 28.446 30.300 -0.974 0.000 0.842 128 R HN 0.195 nan 8.270 nan 0.000 0.430 129 V N 1.846 121.671 119.914 -0.148 0.000 2.231 129 V HA -0.266 3.855 4.120 0.001 0.000 0.248 129 V C 2.650 178.675 176.094 -0.115 0.000 1.054 129 V CA 1.956 64.206 62.300 -0.083 0.000 1.015 129 V CB -0.645 30.985 31.823 -0.322 0.000 0.638 129 V HN 0.239 nan 8.190 nan 0.000 0.444 130 L N -0.985 120.114 121.223 -0.207 0.000 2.137 130 L HA -0.269 4.072 4.340 0.001 0.000 0.213 130 L C 2.301 178.834 176.870 -0.562 0.000 1.085 130 L CA 2.056 56.663 54.840 -0.388 0.000 0.760 130 L CB -0.481 41.271 42.059 -0.511 0.000 0.893 130 L HN 0.543 nan 8.230 nan 0.000 0.434 131 H N -3.644 115.396 119.070 -0.050 0.000 2.426 131 H HA 0.094 4.651 4.556 0.001 0.000 0.286 131 H C 0.641 175.957 175.328 -0.020 0.000 0.990 131 H CA -0.327 55.698 56.048 -0.038 0.000 1.237 131 H CB 0.295 30.026 29.762 -0.050 0.000 1.466 131 H HN 0.002 nan 8.280 nan 0.000 0.525 132 D N 2.255 122.699 120.400 0.074 0.000 2.398 132 D HA -0.099 4.542 4.640 0.001 0.000 0.250 132 D C 0.682 177.047 176.300 0.108 0.000 1.287 132 D CA 0.216 54.258 54.000 0.070 0.000 0.992 132 D CB 0.211 41.020 40.800 0.016 0.000 1.071 132 D HN 0.378 nan 8.370 nan 0.000 0.514 133 D N 2.933 123.382 120.400 0.080 0.000 2.172 133 D HA -0.226 4.415 4.640 0.001 0.000 0.196 133 D C 1.432 177.784 176.300 0.087 0.000 0.999 133 D CA 1.135 55.176 54.000 0.069 0.000 0.856 133 D CB 0.490 41.321 40.800 0.052 0.000 0.934 133 D HN 0.539 nan 8.370 nan 0.000 0.453 134 A N -0.307 122.579 122.820 0.111 0.000 1.975 134 A HA -0.068 4.253 4.320 0.001 0.000 0.215 134 A C 1.934 179.610 177.584 0.153 0.000 1.170 134 A CA 0.298 52.401 52.037 0.109 0.000 0.656 134 A CB -0.735 18.328 19.000 0.105 0.000 0.821 134 A HN 0.282 nan 8.150 nan 0.000 0.449 135 F N 1.153 121.134 119.950 0.051 0.000 2.134 135 F HA -0.079 4.449 4.527 0.001 0.000 0.299 135 F C 2.546 178.403 175.800 0.095 0.000 1.097 135 F CA 1.028 59.091 58.000 0.104 0.000 1.264 135 F CB -0.389 38.633 39.000 0.038 0.000 1.001 135 F HN 0.251 nan 8.300 nan 0.000 0.479 136 A N 0.224 123.147 122.820 0.171 0.000 1.908 136 A HA -0.146 4.175 4.320 0.001 0.000 0.218 136 A C 2.397 179.994 177.584 0.021 0.000 1.181 136 A CA 1.931 54.005 52.037 0.062 0.000 0.627 136 A CB -1.560 17.473 19.000 0.055 0.000 0.818 136 A HN 0.464 nan 8.150 nan 0.000 0.445 137 A N -0.541 122.289 122.820 0.018 0.000 1.972 137 A HA -0.111 4.210 4.320 0.001 0.000 0.219 137 A C 2.050 179.595 177.584 -0.066 0.000 1.169 137 A CA 2.357 54.390 52.037 -0.007 0.000 0.635 137 A CB -0.284 18.718 19.000 0.003 0.000 0.810 137 A HN 0.520 nan 8.150 nan 0.000 0.446 138 K N -1.547 118.762 120.400 -0.151 0.000 2.108 138 K HA 0.083 4.403 4.320 0.001 0.000 0.204 138 K C 1.403 177.775 176.600 -0.380 0.000 1.036 138 K CA 1.297 57.386 56.287 -0.328 0.000 0.965 138 K CB -0.527 31.657 32.500 -0.528 0.000 0.804 138 K HN 0.386 nan 8.250 nan 0.000 0.454 139 Y N -0.301 119.874 120.300 -0.210 0.000 2.503 139 Y HA 0.304 4.854 4.550 0.001 0.000 0.278 139 Y C 2.083 178.054 175.900 0.118 0.000 1.111 139 Y CA 0.687 58.749 58.100 -0.064 0.000 1.270 139 Y CB -0.102 38.248 38.460 -0.183 0.000 1.063 139 Y HN 0.247 nan 8.280 nan 0.000 0.548 140 G N -0.764 108.116 108.800 0.133 0.000 2.430 140 G HA2 -0.164 3.797 3.960 0.001 0.000 0.216 140 G HA3 -0.164 3.797 3.960 0.001 0.000 0.216 140 G C 0.378 175.394 174.900 0.194 0.000 1.146 140 G CA 0.230 45.412 45.100 0.137 0.000 0.793 140 G HN 0.162 nan 8.290 nan 0.000 0.537 141 D N 0.794 121.274 120.400 0.135 0.000 2.346 141 D HA 0.117 4.758 4.640 0.001 0.000 0.260 141 D C 1.528 177.907 176.300 0.132 0.000 1.252 141 D CA -0.146 53.925 54.000 0.119 0.000 0.895 141 D CB 0.873 41.700 40.800 0.046 0.000 1.097 141 D HN 0.090 nan 8.370 nan 0.000 0.489 142 L N 3.455 124.779 121.223 0.168 0.000 2.376 142 L HA 0.060 4.401 4.340 0.001 0.000 0.219 142 L C 2.011 178.898 176.870 0.028 0.000 1.133 142 L CA 0.589 55.525 54.840 0.160 0.000 0.816 142 L CB -0.445 41.753 42.059 0.233 0.000 0.933 142 L HN 0.738 nan 8.230 nan 0.000 0.449 143 G N 0.572 109.346 108.800 -0.043 0.000 3.594 143 G HA2 -0.319 3.642 3.960 0.001 0.000 0.285 143 G HA3 -0.319 3.642 3.960 0.001 0.000 0.285 143 G C 0.070 174.838 174.900 -0.219 0.000 1.551 143 G CA -0.126 44.901 45.100 -0.121 0.000 1.061 143 G HN 0.101 nan 8.290 nan 0.000 0.624 144 L N 1.156 122.235 121.223 -0.240 0.000 2.261 144 L HA 0.717 5.057 4.340 0.001 0.000 0.289 144 L C 0.032 176.702 176.870 -0.332 0.000 1.059 144 L CA -0.594 54.053 54.840 -0.321 0.000 0.816 144 L CB 1.304 43.164 42.059 -0.332 0.000 1.191 144 L HN 0.431 nan 8.230 nan 0.000 0.431 145 V N 2.193 121.857 119.914 -0.417 0.000 3.147 145 V HA 0.141 4.262 4.120 0.001 0.000 0.299 145 V C 0.139 175.838 176.094 -0.659 0.000 1.302 145 V CA -0.551 61.423 62.300 -0.543 0.000 1.015 145 V CB 2.231 33.725 31.823 -0.548 0.000 1.086 145 V HN 0.549 nan 8.190 nan 0.000 0.437 146 Y N 2.524 122.374 120.300 -0.749 0.000 2.136 146 Y HA -0.357 4.194 4.550 0.001 0.000 0.271 146 Y C 2.232 177.419 175.900 -1.189 0.000 1.252 146 Y CA 2.747 60.112 58.100 -1.224 0.000 1.117 146 Y CB -0.886 36.283 38.460 -2.151 0.000 0.932 146 Y HN 0.831 nan 8.280 nan 0.000 0.512 147 G N -1.136 107.205 108.800 -0.765 0.000 2.421 147 G HA2 -0.269 3.692 3.960 0.001 0.000 0.216 147 G HA3 -0.269 3.692 3.960 0.001 0.000 0.216 147 G C 1.825 176.600 174.900 -0.208 0.000 1.171 147 G CA 1.518 46.367 45.100 -0.418 0.000 0.775 147 G HN 0.515 nan 8.290 nan 0.000 0.543 148 S N -0.024 115.507 115.700 -0.281 0.000 2.428 148 S HA -0.055 4.416 4.470 0.001 0.000 0.230 148 S C 2.160 176.732 174.600 -0.047 0.000 1.014 148 S CA 1.378 59.484 58.200 -0.158 0.000 0.957 148 S CB -0.211 62.850 63.200 -0.231 0.000 0.784 148 S HN 0.537 nan 8.310 nan 0.000 0.499 149 Q N -0.186 119.576 119.800 -0.063 0.000 2.049 149 Q HA 0.003 4.344 4.340 0.001 0.000 0.198 149 Q C 1.830 178.128 176.000 0.496 0.000 0.971 149 Q CA 1.408 57.310 55.803 0.164 0.000 0.833 149 Q CB -0.207 28.582 28.738 0.084 0.000 0.896 149 Q HN 0.625 nan 8.270 nan 0.000 0.434 150 W N 0.762 122.153 121.300 0.152 0.000 2.379 150 W HA -0.038 4.623 4.660 0.001 0.000 0.307 150 W C 1.770 178.371 176.519 0.137 0.000 1.200 150 W CA 0.849 58.298 57.345 0.174 0.000 1.297 150 W CB -0.241 29.322 29.460 0.171 0.000 1.140 150 W HN 0.073 nan 8.180 nan 0.000 0.507 151 R N -1.119 119.574 120.500 0.323 0.000 2.397 151 R HA 0.374 4.715 4.340 0.001 0.000 0.241 151 R C 0.320 176.697 176.300 0.129 0.000 0.914 151 R CA 0.427 56.630 56.100 0.170 0.000 1.071 151 R CB 0.430 30.781 30.300 0.085 0.000 1.116 151 R HN -0.104 nan 8.270 nan 0.000 0.524 152 A N 0.487 123.406 122.820 0.165 0.000 3.355 152 A HA 0.105 4.425 4.320 0.001 0.000 0.290 152 A C -1.190 176.541 177.584 0.245 0.000 0.973 152 A CA -0.556 51.577 52.037 0.159 0.000 0.933 152 A CB -0.097 18.960 19.000 0.096 0.000 1.138 152 A HN 0.352 nan 8.150 nan 0.000 0.490 153 W N 2.752 124.109 121.300 0.096 0.000 2.565 153 W HA 0.127 4.788 4.660 0.001 0.000 0.325 153 W C -0.717 175.889 176.519 0.145 0.000 1.408 153 W CA 0.476 57.882 57.345 0.102 0.000 1.350 153 W CB 0.142 29.645 29.460 0.070 0.000 1.426 153 W HN 0.565 nan 8.180 nan 0.000 0.538 154 H N 3.667 122.517 119.070 -0.367 0.000 3.191 154 H HA -0.003 4.553 4.556 0.001 0.000 0.261 154 H C 1.126 176.351 175.328 -0.173 0.000 1.013 154 H CA 0.716 56.614 56.048 -0.250 0.000 1.457 154 H CB 0.237 29.819 29.762 -0.301 0.000 1.535 154 H HN 0.226 nan 8.280 nan 0.000 0.518 155 T N -0.622 113.954 114.554 0.036 0.000 2.729 155 T HA 0.087 4.437 4.350 0.001 0.000 0.298 155 T C 1.717 176.441 174.700 0.040 0.000 1.013 155 T CA -0.178 61.986 62.100 0.108 0.000 0.957 155 T CB 0.687 69.622 68.868 0.111 0.000 1.130 155 T HN 0.492 nan 8.240 nan 0.000 0.526 156 S N -0.819 114.917 115.700 0.059 0.000 2.461 156 S HA 0.103 4.574 4.470 0.001 0.000 0.228 156 S C 0.948 175.553 174.600 0.008 0.000 1.005 156 S CA 0.186 58.406 58.200 0.034 0.000 0.942 156 S CB -0.335 62.892 63.200 0.046 0.000 0.776 156 S HN 0.586 nan 8.310 nan 0.000 0.514 157 K N 0.933 121.334 120.400 0.002 0.000 3.122 157 K HA 0.520 4.841 4.320 0.001 0.000 0.193 157 K C 0.941 177.521 176.600 -0.034 0.000 1.141 157 K CA 0.074 56.354 56.287 -0.012 0.000 0.975 157 K CB 0.216 32.715 32.500 -0.002 0.000 1.173 157 K HN 0.279 nan 8.250 nan 0.000 0.546 158 G N 0.373 109.135 108.800 -0.065 0.000 2.746 158 G HA2 -0.434 3.526 3.960 0.001 0.000 0.236 158 G HA3 -0.434 3.526 3.960 0.001 0.000 0.236 158 G C 0.502 175.326 174.900 -0.127 0.000 1.172 158 G CA 0.792 45.827 45.100 -0.108 0.000 0.736 158 G HN 0.531 nan 8.290 nan 0.000 0.519 159 D N 0.593 120.951 120.400 -0.070 0.000 2.346 159 D HA 0.501 5.142 4.640 0.001 0.000 0.236 159 D C 0.609 176.877 176.300 -0.055 0.000 1.259 159 D CA 1.298 55.266 54.000 -0.053 0.000 0.898 159 D CB 0.405 41.196 40.800 -0.016 0.000 1.178 159 D HN 0.175 nan 8.370 nan 0.000 0.457 160 T N 0.784 115.325 114.554 -0.022 0.000 2.863 160 T HA 0.554 4.904 4.350 0.001 0.000 0.285 160 T C -0.488 174.255 174.700 0.072 0.000 1.009 160 T CA -0.540 61.574 62.100 0.023 0.000 0.989 160 T CB 0.687 69.555 68.868 -0.000 0.000 1.004 160 T HN 0.167 nan 8.240 nan 0.000 0.455 161 I N 2.472 123.131 120.570 0.148 0.000 2.433 161 I HA 0.297 4.468 4.170 0.001 0.000 0.292 161 I C -0.572 175.626 176.117 0.136 0.000 1.001 161 I CA -0.757 60.622 61.300 0.132 0.000 1.119 161 I CB 1.849 39.938 38.000 0.149 0.000 1.289 161 I HN 0.513 nan 8.210 nan 0.000 0.438 162 D N 6.154 126.597 120.400 0.071 0.000 2.479 162 D HA 0.163 4.803 4.640 0.001 0.000 0.218 162 D C 0.863 177.195 176.300 0.054 0.000 1.131 162 D CA -0.078 53.959 54.000 0.062 0.000 0.916 162 D CB 0.854 41.651 40.800 -0.003 0.000 1.022 162 D HN 0.467 nan 8.370 nan 0.000 0.515 163 Q N 1.580 121.422 119.800 0.071 0.000 2.002 163 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 163 Q C 1.716 177.715 176.000 -0.001 0.000 0.988 163 Q CA 1.097 56.899 55.803 -0.002 0.000 0.843 163 Q CB -0.045 28.670 28.738 -0.038 0.000 0.908 163 Q HN 0.451 nan 8.270 nan 0.000 0.420 164 L N 0.827 122.077 121.223 0.045 0.000 2.013 164 L HA -0.167 4.174 4.340 0.001 0.000 0.212 164 L C 2.090 179.026 176.870 0.109 0.000 1.073 164 L CA 2.476 57.356 54.840 0.067 0.000 0.753 164 L CB -1.168 40.994 42.059 0.172 0.000 0.890 164 L HN 0.254 nan 8.230 nan 0.000 0.432 165 G N -1.282 107.605 108.800 0.144 0.000 2.484 165 G HA2 -0.283 3.678 3.960 0.001 0.000 0.215 165 G HA3 -0.283 3.678 3.960 0.001 0.000 0.215 165 G C 1.294 176.239 174.900 0.075 0.000 1.219 165 G CA 0.789 45.991 45.100 0.171 0.000 0.791 165 G HN 0.454 nan 8.290 nan 0.000 0.550 166 D N 0.099 120.517 120.400 0.030 0.000 2.265 166 D HA -0.086 4.554 4.640 0.001 0.000 0.208 166 D C 2.628 178.918 176.300 -0.017 0.000 0.977 166 D CA 0.572 54.575 54.000 0.005 0.000 0.871 166 D CB -0.011 40.785 40.800 -0.006 0.000 0.925 166 D HN 0.226 nan 8.370 nan 0.000 0.485 167 V N 0.951 120.843 119.914 -0.037 0.000 2.346 167 V HA -0.141 3.979 4.120 0.001 0.000 0.244 167 V C 2.503 178.511 176.094 -0.143 0.000 1.037 167 V CA 0.763 63.011 62.300 -0.087 0.000 1.029 167 V CB -0.136 31.623 31.823 -0.107 0.000 0.663 167 V HN 0.159 nan 8.190 nan 0.000 0.454 168 I N 0.276 120.763 120.570 -0.139 0.000 2.361 168 I HA -0.234 3.936 4.170 0.001 0.000 0.251 168 I C 2.570 178.625 176.117 -0.104 0.000 1.133 168 I CA 1.604 62.801 61.300 -0.172 0.000 1.413 168 I CB -0.301 37.627 38.000 -0.120 0.000 1.073 168 I HN 0.377 nan 8.210 nan 0.000 0.424 169 E N 1.274 121.445 120.200 -0.048 0.000 2.058 169 E HA -0.290 4.060 4.350 0.001 0.000 0.194 169 E C 2.166 178.742 176.600 -0.039 0.000 0.997 169 E CA 1.676 58.056 56.400 -0.034 0.000 0.801 169 E CB -0.162 29.534 29.700 -0.007 0.000 0.746 169 E HN 0.378 nan 8.360 nan 0.000 0.450 170 Q N -0.292 119.498 119.800 -0.017 0.000 2.061 170 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 170 Q C 2.303 178.319 176.000 0.027 0.000 0.984 170 Q CA 1.949 57.781 55.803 0.048 0.000 0.846 170 Q CB -0.192 28.555 28.738 0.016 0.000 0.902 170 Q HN 0.441 nan 8.270 nan 0.000 0.421 171 I N 0.313 120.836 120.570 -0.078 0.000 2.361 171 I HA -0.300 3.871 4.170 0.001 0.000 0.251 171 I C 2.116 178.161 176.117 -0.120 0.000 1.133 171 I CA 1.202 62.428 61.300 -0.122 0.000 1.413 171 I CB -0.232 37.641 38.000 -0.213 0.000 1.073 171 I HN 0.132 nan 8.210 nan 0.000 0.424 172 K N 0.554 120.885 120.400 -0.114 0.000 2.021 172 K HA -0.094 4.227 4.320 0.001 0.000 0.205 172 K C 2.267 178.775 176.600 -0.155 0.000 1.047 172 K CA 1.972 58.185 56.287 -0.124 0.000 0.943 172 K CB -0.378 32.058 32.500 -0.106 0.000 0.725 172 K HN 0.423 nan 8.250 nan 0.000 0.439 173 T N -0.317 114.114 114.554 -0.204 0.000 2.746 173 T HA -0.143 4.207 4.350 0.001 0.000 0.267 173 T C 0.207 174.564 174.700 -0.570 0.000 1.039 173 T CA 1.043 62.880 62.100 -0.440 0.000 1.142 173 T CB -0.369 68.140 68.868 -0.598 0.000 0.866 173 T HN 0.306 nan 8.240 nan 0.000 0.444 174 H N -1.103 117.925 119.070 -0.069 0.000 3.221 174 H HA 0.389 4.946 4.556 0.001 0.000 0.324 174 H C -2.638 172.627 175.328 -0.104 0.000 1.212 174 H CA -2.694 53.315 56.048 -0.065 0.000 1.624 174 H CB 0.139 29.890 29.762 -0.018 0.000 1.899 174 H HN -0.016 nan 8.280 nan 0.000 0.538 175 P HA -0.176 nan 4.420 nan 0.000 0.217 175 P C 0.233 177.384 177.300 -0.248 0.000 1.150 175 P CA 1.087 64.048 63.100 -0.232 0.000 0.832 175 P CB 0.203 31.654 31.700 -0.415 0.000 0.787 176 Y N 0.509 120.767 120.300 -0.070 0.000 2.685 176 Y HA 0.216 4.767 4.550 0.001 0.000 0.365 176 Y C 1.274 177.120 175.900 -0.091 0.000 1.113 176 Y CA -0.076 57.953 58.100 -0.119 0.000 1.470 176 Y CB -1.092 37.316 38.460 -0.086 0.000 1.361 176 Y HN -0.087 nan 8.280 nan 0.000 0.490 177 S N 0.120 115.836 115.700 0.028 0.000 2.508 177 S HA 0.367 4.838 4.470 0.001 0.000 0.284 177 S C 0.969 175.589 174.600 0.034 0.000 1.192 177 S CA -0.755 57.449 58.200 0.005 0.000 1.070 177 S CB 0.661 63.837 63.200 -0.040 0.000 1.004 177 S HN 0.537 nan 8.310 nan 0.000 0.493 178 R N 2.555 123.078 120.500 0.038 0.000 2.334 178 R HA 0.241 4.581 4.340 0.001 0.000 0.220 178 R C 0.984 177.302 176.300 0.030 0.000 0.917 178 R CA 0.219 56.359 56.100 0.067 0.000 1.073 178 R CB 0.172 30.507 30.300 0.058 0.000 1.056 178 R HN 0.454 nan 8.270 nan 0.000 0.506 179 R N 0.440 120.943 120.500 0.004 0.000 2.507 179 R HA 0.217 4.558 4.340 0.001 0.000 0.298 179 R C -0.240 176.053 176.300 -0.011 0.000 0.999 179 R CA -0.113 55.975 56.100 -0.019 0.000 1.082 179 R CB 0.484 30.756 30.300 -0.047 0.000 1.246 179 R HN 0.068 nan 8.270 nan 0.000 0.553 180 L N 2.528 123.771 121.223 0.034 0.000 2.391 180 L HA 0.240 4.580 4.340 0.001 0.000 0.249 180 L C -0.423 176.501 176.870 0.090 0.000 1.308 180 L CA 0.114 55.000 54.840 0.077 0.000 1.209 180 L CB -0.105 42.046 42.059 0.154 0.000 1.401 180 L HN 0.009 nan 8.230 nan 0.000 0.416 181 I N 1.751 122.305 120.570 -0.027 0.000 2.474 181 I HA 0.363 4.533 4.170 0.001 0.000 0.294 181 I C -0.059 175.917 176.117 -0.236 0.000 1.005 181 I CA -0.639 60.586 61.300 -0.125 0.000 1.113 181 I CB 2.217 40.145 38.000 -0.121 0.000 1.289 181 I HN -0.092 nan 8.210 nan 0.000 0.436 182 V N 4.314 123.948 119.914 -0.466 0.000 2.340 182 V HA 0.213 4.334 4.120 0.001 0.000 0.277 182 V C 0.344 176.190 176.094 -0.414 0.000 1.017 182 V CA -0.484 61.480 62.300 -0.561 0.000 0.820 182 V CB 1.345 32.576 31.823 -0.986 0.000 1.028 182 V HN 0.860 nan 8.190 nan 0.000 0.436 183 S N 3.414 118.994 115.700 -0.201 0.000 2.565 183 S HA 0.623 5.093 4.470 0.001 0.000 0.274 183 S C 0.966 175.710 174.600 0.240 0.000 1.309 183 S CA 0.340 58.538 58.200 -0.003 0.000 1.043 183 S CB 1.563 64.707 63.200 -0.093 0.000 0.939 183 S HN 0.951 nan 8.310 nan 0.000 0.504 184 A N 5.017 128.116 122.820 0.464 0.000 2.469 184 A HA 0.269 4.590 4.320 0.001 0.000 0.245 184 A C 0.091 177.991 177.584 0.527 0.000 1.221 184 A CA -0.529 51.859 52.037 0.585 0.000 0.946 184 A CB 0.136 19.520 19.000 0.640 0.000 1.049 184 A HN 0.848 nan 8.150 nan 0.000 0.529 185 W N 1.925 123.430 121.300 0.341 0.000 2.308 185 W HA 0.424 5.085 4.660 0.001 0.000 0.311 185 W C -1.229 175.513 176.519 0.373 0.000 1.088 185 W CA -0.571 56.933 57.345 0.265 0.000 1.309 185 W CB 0.737 30.312 29.460 0.191 0.000 1.229 185 W HN 0.163 nan 8.180 nan 0.000 0.427 186 N N 7.298 125.997 118.700 -0.002 0.000 2.446 186 N HA 0.249 4.989 4.740 0.001 0.000 0.265 186 N C -1.869 173.518 175.510 -0.204 0.000 0.975 186 N CA -1.963 51.100 53.050 0.023 0.000 0.928 186 N CB 2.167 40.447 38.487 -0.346 0.000 1.160 186 N HN 0.089 nan 8.380 nan 0.000 0.495 187 P HA -0.172 nan 4.420 nan 0.000 0.217 187 P C 0.593 177.864 177.300 -0.048 0.000 1.148 187 P CA 1.453 64.583 63.100 0.051 0.000 0.834 187 P CB 0.339 32.139 31.700 0.166 0.000 0.783 188 E N -1.728 118.425 120.200 -0.078 0.000 2.385 188 E HA -0.058 4.293 4.350 0.001 0.000 0.194 188 E C 0.842 177.353 176.600 -0.148 0.000 1.013 188 E CA 0.535 56.882 56.400 -0.090 0.000 0.866 188 E CB -0.432 29.230 29.700 -0.064 0.000 0.832 188 E HN 0.168 nan 8.360 nan 0.000 0.500 189 D N 1.177 121.437 120.400 -0.232 0.000 2.338 189 D HA -0.052 4.588 4.640 0.001 0.000 0.208 189 D C 2.262 178.393 176.300 -0.281 0.000 0.997 189 D CA 1.173 55.018 54.000 -0.258 0.000 0.880 189 D CB 0.314 40.916 40.800 -0.330 0.000 0.980 189 D HN 0.238 nan 8.370 nan 0.000 0.509 190 V N 0.205 119.886 119.914 -0.387 0.000 2.392 190 V HA -0.113 4.007 4.120 0.001 0.000 0.249 190 V C -0.453 175.512 176.094 -0.214 0.000 1.059 190 V CA 1.285 63.318 62.300 -0.446 0.000 1.051 190 V CB -2.415 28.911 31.823 -0.828 0.000 0.658 190 V HN 0.135 nan 8.190 nan 0.000 0.455 191 P HA 0.020 nan 4.420 nan 0.000 0.225 191 P C 0.670 177.942 177.300 -0.047 0.000 1.156 191 P CA 1.291 64.360 63.100 -0.052 0.000 0.787 191 P CB -0.092 31.594 31.700 -0.023 0.000 0.802 192 T N 0.376 114.886 114.554 -0.073 0.000 3.532 192 T HA 0.479 4.829 4.350 0.001 0.000 0.241 192 T C -0.134 174.524 174.700 -0.070 0.000 1.238 192 T CA -0.139 61.930 62.100 -0.051 0.000 1.405 192 T CB -0.150 68.691 68.868 -0.046 0.000 0.971 192 T HN -0.002 nan 8.240 nan 0.000 0.640 193 M N 0.765 120.320 119.600 -0.075 0.000 2.446 193 M HA 0.682 5.162 4.480 0.001 0.000 0.294 193 M C 0.826 177.099 176.300 -0.044 0.000 1.158 193 M CA -0.736 54.507 55.300 -0.096 0.000 0.899 193 M CB 1.631 34.121 32.600 -0.185 0.000 1.687 193 M HN 0.271 nan 8.290 nan 0.000 0.455 194 A N 3.268 126.075 122.820 -0.022 0.000 1.834 194 A HA 0.001 4.322 4.320 0.001 0.000 0.216 194 A C 0.371 177.936 177.584 -0.031 0.000 1.203 194 A CA 1.471 53.548 52.037 0.066 0.000 0.621 194 A CB -0.210 18.865 19.000 0.125 0.000 0.841 194 A HN 0.656 nan 8.150 nan 0.000 0.446 195 L N 0.083 121.142 121.223 -0.272 0.000 2.415 195 L HA 0.532 4.872 4.340 0.001 0.000 0.268 195 L C -2.862 173.899 176.870 -0.181 0.000 0.984 195 L CA -2.167 52.533 54.840 -0.234 0.000 0.853 195 L CB 1.488 43.254 42.059 -0.487 0.000 1.215 195 L HN -0.046 nan 8.230 nan 0.000 0.419 196 P HA 0.143 nan 4.420 nan 0.000 0.266 196 P C -2.502 174.801 177.300 0.005 0.000 1.195 196 P CA -0.555 62.464 63.100 -0.134 0.000 0.768 196 P CB -0.187 31.469 31.700 -0.073 0.000 0.838 197 P HA -0.075 nan 4.420 nan 0.000 0.264 197 P C 0.145 177.645 177.300 0.334 0.000 1.183 197 P CA 0.239 63.410 63.100 0.118 0.000 0.763 197 P CB 0.512 32.225 31.700 0.021 0.000 0.807 198 C N 2.236 121.697 119.300 0.267 0.000 2.631 198 C HA -0.037 4.424 4.460 0.001 0.000 0.283 198 C C 1.268 176.306 174.990 0.081 0.000 1.295 198 C CA 0.597 59.665 59.018 0.085 0.000 1.697 198 C CB -1.876 25.768 27.740 -0.161 0.000 2.128 198 C HN 0.650 nan 8.230 nan 0.000 0.503 199 H N 1.445 120.750 119.070 0.392 0.000 3.330 199 H HA 0.122 4.678 4.556 0.001 0.000 0.260 199 H C 1.219 176.819 175.328 0.454 0.000 1.439 199 H CA 0.166 56.362 56.048 0.247 0.000 1.540 199 H CB -0.170 29.657 29.762 0.109 0.000 1.698 199 H HN 0.353 nan 8.280 nan 0.000 0.516 200 T N 2.202 117.021 114.554 0.441 0.000 2.701 200 T HA -0.072 4.279 4.350 0.001 0.000 0.263 200 T C 0.714 175.688 174.700 0.458 0.000 1.040 200 T CA 0.840 63.233 62.100 0.489 0.000 1.147 200 T CB 0.166 69.270 68.868 0.394 0.000 0.865 200 T HN 0.466 nan 8.240 nan 0.000 0.426 201 L N 0.474 121.917 121.223 0.368 0.000 2.505 201 L HA 0.586 4.927 4.340 0.001 0.000 0.259 201 L C -2.114 174.885 176.870 0.215 0.000 0.952 201 L CA -1.402 53.581 54.840 0.239 0.000 0.840 201 L CB 1.791 43.910 42.059 0.101 0.000 1.358 201 L HN 0.329 nan 8.230 nan 0.000 0.409 202 Y N 1.484 121.772 120.300 -0.019 0.000 2.477 202 Y HA 0.712 5.262 4.550 0.001 0.000 0.347 202 Y C -1.069 174.720 175.900 -0.186 0.000 0.981 202 Y CA -0.941 57.072 58.100 -0.146 0.000 1.033 202 Y CB 1.361 39.680 38.460 -0.235 0.000 1.245 202 Y HN 0.783 nan 8.280 nan 0.000 0.455 203 Q N 3.025 122.757 119.800 -0.112 0.000 2.356 203 Q HA 0.569 4.910 4.340 0.001 0.000 0.270 203 Q C -1.984 173.959 176.000 -0.095 0.000 1.058 203 Q CA -0.663 55.093 55.803 -0.078 0.000 0.802 203 Q CB 1.552 30.282 28.738 -0.013 0.000 1.303 203 Q HN 0.736 nan 8.270 nan 0.000 0.444 204 F N 1.904 121.913 119.950 0.098 0.000 2.375 204 F HA 0.535 5.062 4.527 0.001 0.000 0.317 204 F C -0.561 175.345 175.800 0.177 0.000 1.124 204 F CA -0.483 57.594 58.000 0.129 0.000 1.050 204 F CB 0.893 39.940 39.000 0.077 0.000 1.314 204 F HN 0.534 nan 8.300 nan 0.000 0.511 205 Y N 0.093 120.529 120.300 0.226 0.000 2.390 205 Y HA 0.595 5.145 4.550 0.001 0.000 0.324 205 Y C -1.922 174.039 175.900 0.102 0.000 1.151 205 Y CA -1.050 57.127 58.100 0.129 0.000 1.053 205 Y CB 1.335 39.847 38.460 0.087 0.000 1.277 205 Y HN 0.324 nan 8.280 nan 0.000 0.432 206 V N 6.444 126.121 119.914 -0.395 0.000 2.409 206 V HA 0.572 4.692 4.120 0.001 0.000 0.291 206 V C -0.822 175.000 176.094 -0.453 0.000 1.020 206 V CA -0.518 61.580 62.300 -0.336 0.000 0.848 206 V CB 1.435 33.051 31.823 -0.345 0.000 0.990 206 V HN 0.770 nan 8.190 nan 0.000 0.430 207 N N 2.386 120.983 118.700 -0.171 0.000 2.745 207 N HA 0.306 5.047 4.740 0.001 0.000 0.256 207 N C -0.483 175.101 175.510 0.124 0.000 1.268 207 N CA -0.402 52.691 53.050 0.072 0.000 0.887 207 N CB 1.957 40.517 38.487 0.123 0.000 1.575 207 N HN 0.547 nan 8.380 nan 0.000 0.496 208 D N 1.383 121.882 120.400 0.165 0.000 2.997 208 D HA -0.148 4.493 4.640 0.001 0.000 0.226 208 D C 0.884 177.227 176.300 0.072 0.000 1.189 208 D CA 2.485 56.552 54.000 0.113 0.000 0.834 208 D CB -1.177 39.684 40.800 0.103 0.000 1.105 208 D HN 1.037 nan 8.370 nan 0.000 0.415 209 G N -1.449 107.375 108.800 0.040 0.000 2.199 209 G HA2 -0.364 3.596 3.960 0.001 0.000 0.254 209 G HA3 -0.364 3.596 3.960 0.001 0.000 0.254 209 G C 0.343 175.244 174.900 0.002 0.000 0.982 209 G CA 0.525 45.626 45.100 0.001 0.000 0.632 209 G HN 0.476 nan 8.290 nan 0.000 0.529 210 K N -0.352 120.065 120.400 0.029 0.000 2.118 210 K HA 0.698 5.019 4.320 0.001 0.000 0.254 210 K C -0.684 175.949 176.600 0.055 0.000 0.961 210 K CA -0.907 55.407 56.287 0.046 0.000 0.876 210 K CB 2.174 34.718 32.500 0.073 0.000 1.077 210 K HN 0.136 nan 8.250 nan 0.000 0.440 211 L N 1.266 122.526 121.223 0.061 0.000 2.287 211 L HA 0.319 4.660 4.340 0.001 0.000 0.287 211 L C -0.898 176.063 176.870 0.150 0.000 1.022 211 L CA 0.238 55.141 54.840 0.104 0.000 0.814 211 L CB 1.545 43.656 42.059 0.086 0.000 1.217 211 L HN 0.468 nan 8.230 nan 0.000 0.420 212 S N 5.161 120.994 115.700 0.223 0.000 2.568 212 S HA 0.767 5.238 4.470 0.001 0.000 0.302 212 S C -1.101 173.621 174.600 0.204 0.000 1.082 212 S CA -0.595 57.725 58.200 0.200 0.000 1.009 212 S CB 1.824 65.139 63.200 0.192 0.000 1.069 212 S HN 0.684 nan 8.310 nan 0.000 0.500 213 L N 2.017 123.324 121.223 0.141 0.000 2.409 213 L HA 0.608 4.949 4.340 0.001 0.000 0.262 213 L C -1.297 175.596 176.870 0.040 0.000 0.992 213 L CA -0.424 54.437 54.840 0.035 0.000 0.817 213 L CB 2.043 44.067 42.059 -0.059 0.000 1.350 213 L HN 0.670 nan 8.230 nan 0.000 0.411 214 Q N 4.208 123.985 119.800 -0.039 0.000 2.325 214 Q HA 0.444 4.784 4.340 0.001 0.000 0.270 214 Q C -1.974 173.996 176.000 -0.049 0.000 1.020 214 Q CA -0.661 55.095 55.803 -0.078 0.000 0.785 214 Q CB 2.072 30.759 28.738 -0.084 0.000 1.259 214 Q HN 0.679 nan 8.270 nan 0.000 0.452 215 L N 5.462 126.617 121.223 -0.115 0.000 2.296 215 L HA 0.463 4.804 4.340 0.001 0.000 0.286 215 L C -1.859 174.923 176.870 -0.147 0.000 1.023 215 L CA -0.560 54.175 54.840 -0.175 0.000 0.812 215 L CB 1.069 42.874 42.059 -0.424 0.000 1.223 215 L HN 0.818 nan 8.230 nan 0.000 0.421 216 Y N 5.030 125.256 120.300 -0.123 0.000 2.335 216 Y HA 0.386 4.937 4.550 0.001 0.000 0.338 216 Y C -0.455 175.435 175.900 -0.016 0.000 0.977 216 Y CA -0.481 57.570 58.100 -0.082 0.000 1.114 216 Y CB 1.170 39.600 38.460 -0.049 0.000 1.182 216 Y HN 0.627 nan 8.280 nan 0.000 0.463 217 Q N 4.958 124.459 119.800 -0.499 0.000 2.292 217 Q HA 0.404 4.744 4.340 0.001 0.000 0.270 217 Q C -0.272 175.568 176.000 -0.267 0.000 1.024 217 Q CA -1.065 54.614 55.803 -0.206 0.000 0.768 217 Q CB 1.963 30.685 28.738 -0.027 0.000 1.250 217 Q HN 0.760 nan 8.270 nan 0.000 0.447 218 R N 0.903 121.364 120.500 -0.065 0.000 2.159 218 R HA 0.009 4.350 4.340 0.001 0.000 0.237 218 R C 0.617 176.993 176.300 0.126 0.000 1.131 218 R CA 1.090 57.221 56.100 0.052 0.000 0.982 218 R CB -0.085 30.285 30.300 0.117 0.000 0.868 218 R HN 0.472 nan 8.270 nan 0.000 0.453 219 S N -1.059 114.726 115.700 0.141 0.000 2.548 219 S HA 0.787 5.257 4.470 0.001 0.000 0.286 219 S C -1.705 173.013 174.600 0.196 0.000 1.098 219 S CA -0.473 57.859 58.200 0.219 0.000 0.930 219 S CB 1.782 65.132 63.200 0.250 0.000 1.070 219 S HN 0.303 nan 8.310 nan 0.000 0.480 220 A N 2.947 125.851 122.820 0.140 0.000 2.446 220 A HA 0.467 4.788 4.320 0.001 0.000 0.282 220 A C -1.194 176.166 177.584 -0.373 0.000 1.102 220 A CA -0.580 51.486 52.037 0.049 0.000 0.737 220 A CB 1.018 20.165 19.000 0.246 0.000 1.212 220 A HN 0.697 nan 8.150 nan 0.000 0.434 221 D N 3.833 124.140 120.400 -0.155 0.000 2.483 221 D HA 0.226 4.866 4.640 0.001 0.000 0.220 221 D C 1.058 177.385 176.300 0.046 0.000 1.173 221 D CA -0.291 53.638 54.000 -0.120 0.000 0.964 221 D CB 0.047 40.873 40.800 0.044 0.000 1.046 221 D HN 0.489 nan 8.370 nan 0.000 0.517 222 I N 2.552 123.131 120.570 0.016 0.000 2.145 222 I HA -0.312 3.859 4.170 0.001 0.000 0.244 222 I C 2.004 178.301 176.117 0.301 0.000 1.075 222 I CA 1.026 62.416 61.300 0.149 0.000 1.332 222 I CB -0.338 37.672 38.000 0.017 0.000 1.033 222 I HN 0.335 nan 8.210 nan 0.000 0.410 223 F N 1.800 121.873 119.950 0.204 0.000 2.010 223 F HA -0.273 4.255 4.527 0.001 0.000 0.296 223 F C 2.002 177.880 175.800 0.129 0.000 1.146 223 F CA 2.179 60.279 58.000 0.166 0.000 1.181 223 F CB -0.143 38.862 39.000 0.007 0.000 0.965 223 F HN -0.020 nan 8.300 nan 0.000 0.480 224 L N -1.700 119.647 121.223 0.206 0.000 2.609 224 L HA 0.474 4.815 4.340 0.001 0.000 0.230 224 L C 2.014 178.870 176.870 -0.024 0.000 1.087 224 L CA 1.104 55.971 54.840 0.045 0.000 0.874 224 L CB -2.032 40.072 42.059 0.075 0.000 1.114 224 L HN 0.164 nan 8.230 nan 0.000 0.488 225 G N 0.168 109.008 108.800 0.066 0.000 2.430 225 G HA2 0.033 3.993 3.960 0.001 0.000 0.216 225 G HA3 0.033 3.993 3.960 0.001 0.000 0.216 225 G C 1.338 176.378 174.900 0.233 0.000 1.146 225 G CA 0.982 46.136 45.100 0.090 0.000 0.793 225 G HN 0.214 nan 8.290 nan 0.000 0.537 226 V N 2.019 122.090 119.914 0.262 0.000 2.379 226 V HA -0.007 4.113 4.120 0.001 0.000 0.243 226 V C 0.129 176.386 176.094 0.272 0.000 1.035 226 V CA 1.607 64.122 62.300 0.358 0.000 1.035 226 V CB -0.387 31.680 31.823 0.407 0.000 0.673 226 V HN 0.245 nan 8.190 nan 0.000 0.457 227 P HA -0.162 nan 4.420 nan 0.000 0.221 227 P C 1.371 178.798 177.300 0.212 0.000 1.145 227 P CA 1.666 64.756 63.100 -0.018 0.000 0.795 227 P CB -0.056 31.563 31.700 -0.136 0.000 0.775 228 F N 0.467 120.455 119.950 0.064 0.000 2.220 228 F HA 0.014 4.542 4.527 0.001 0.000 0.290 228 F C 2.682 178.558 175.800 0.125 0.000 1.080 228 F CA 0.818 58.875 58.000 0.094 0.000 1.318 228 F CB -1.385 37.689 39.000 0.123 0.000 1.063 228 F HN -0.139 nan 8.300 nan 0.000 0.498 229 S N 0.934 116.904 115.700 0.450 0.000 2.368 229 S HA -0.233 4.237 4.470 0.001 0.000 0.226 229 S C 2.227 177.020 174.600 0.322 0.000 1.044 229 S CA 1.726 60.174 58.200 0.414 0.000 1.062 229 S CB -0.715 62.860 63.200 0.625 0.000 0.931 229 S HN 0.250 nan 8.310 nan 0.000 0.440 230 I N 1.629 122.423 120.570 0.373 0.000 2.091 230 I HA -0.308 3.863 4.170 0.001 0.000 0.239 230 I C 2.761 178.795 176.117 -0.139 0.000 1.061 230 I CA 1.377 62.831 61.300 0.257 0.000 1.317 230 I CB -0.683 37.398 38.000 0.134 0.000 1.031 230 I HN 0.305 nan 8.210 nan 0.000 0.401 231 A N -0.193 122.575 122.820 -0.087 0.000 1.851 231 A HA -0.289 4.032 4.320 0.001 0.000 0.216 231 A C 2.501 180.090 177.584 0.008 0.000 1.195 231 A CA 2.491 54.503 52.037 -0.041 0.000 0.622 231 A CB -1.138 17.945 19.000 0.137 0.000 0.831 231 A HN 0.423 nan 8.150 nan 0.000 0.444 232 S N -1.639 114.037 115.700 -0.041 0.000 2.365 232 S HA -0.223 4.248 4.470 0.001 0.000 0.225 232 S C 1.889 176.241 174.600 -0.413 0.000 1.039 232 S CA 1.952 60.039 58.200 -0.188 0.000 1.033 232 S CB -0.566 62.488 63.200 -0.244 0.000 0.887 232 S HN 0.595 nan 8.310 nan 0.000 0.447 233 Y N 1.123 121.186 120.300 -0.395 0.000 2.509 233 Y HA 0.212 4.762 4.550 0.001 0.000 0.293 233 Y C 2.449 177.852 175.900 -0.830 0.000 1.133 233 Y CA 0.593 58.301 58.100 -0.654 0.000 1.283 233 Y CB -0.422 37.563 38.460 -0.792 0.000 1.001 233 Y HN 0.383 nan 8.280 nan 0.000 0.555 234 A N -0.866 121.542 122.820 -0.687 0.000 2.021 234 A HA -0.040 4.280 4.320 0.001 0.000 0.216 234 A C 1.997 179.583 177.584 0.002 0.000 1.163 234 A CA 0.760 52.488 52.037 -0.516 0.000 0.676 234 A CB -0.629 17.908 19.000 -0.772 0.000 0.818 234 A HN 0.387 nan 8.150 nan 0.000 0.453 235 L N -0.487 120.839 121.223 0.173 0.000 2.109 235 L HA 0.047 4.388 4.340 0.001 0.000 0.207 235 L C 2.144 179.080 176.870 0.110 0.000 1.086 235 L CA 1.371 56.411 54.840 0.334 0.000 0.760 235 L CB -0.369 41.816 42.059 0.210 0.000 0.910 235 L HN 0.436 nan 8.230 nan 0.000 0.437 236 L N -1.244 119.954 121.223 -0.042 0.000 2.131 236 L HA -0.200 4.140 4.340 0.001 0.000 0.210 236 L C 2.023 178.914 176.870 0.034 0.000 1.092 236 L CA 1.656 56.468 54.840 -0.047 0.000 0.759 236 L CB -0.356 41.607 42.059 -0.160 0.000 0.903 236 L HN 0.331 nan 8.230 nan 0.000 0.435 237 T N -2.015 112.548 114.554 0.015 0.000 2.867 237 T HA -0.176 4.174 4.350 0.001 0.000 0.268 237 T C 1.447 176.115 174.700 -0.052 0.000 1.057 237 T CA 1.392 63.505 62.100 0.021 0.000 1.136 237 T CB -0.302 68.541 68.868 -0.043 0.000 0.874 237 T HN 0.510 nan 8.240 nan 0.000 0.466 238 H N 0.371 119.465 119.070 0.040 0.000 2.372 238 H HA 0.251 4.807 4.556 0.001 0.000 0.301 238 H C 2.132 177.412 175.328 -0.080 0.000 1.065 238 H CA 0.749 56.802 56.048 0.007 0.000 1.364 238 H CB -0.210 29.561 29.762 0.016 0.000 1.406 238 H HN 0.156 nan 8.280 nan 0.000 0.521 239 L N -0.327 120.879 121.223 -0.028 0.000 1.989 239 L HA -0.206 4.135 4.340 0.001 0.000 0.211 239 L C 2.271 179.048 176.870 -0.154 0.000 1.071 239 L CA 1.030 55.741 54.840 -0.214 0.000 0.749 239 L CB -0.474 41.452 42.059 -0.221 0.000 0.890 239 L HN 0.168 nan 8.230 nan 0.000 0.431 240 V N 0.026 119.892 119.914 -0.079 0.000 2.255 240 V HA -0.330 3.791 4.120 0.001 0.000 0.247 240 V C 2.767 178.811 176.094 -0.082 0.000 1.051 240 V CA 1.897 64.132 62.300 -0.107 0.000 1.018 240 V CB -0.999 30.770 31.823 -0.090 0.000 0.641 240 V HN 0.509 nan 8.190 nan 0.000 0.445 241 A N -0.591 122.215 122.820 -0.024 0.000 1.892 241 A HA -0.352 3.968 4.320 0.001 0.000 0.218 241 A C 2.107 179.701 177.584 0.017 0.000 1.188 241 A CA 2.594 54.627 52.037 -0.005 0.000 0.631 241 A CB -0.991 18.018 19.000 0.015 0.000 0.822 241 A HN 0.729 nan 8.150 nan 0.000 0.447 242 H N -0.844 118.176 119.070 -0.083 0.000 2.421 242 H HA -0.064 4.493 4.556 0.001 0.000 0.298 242 H C 2.117 177.398 175.328 -0.078 0.000 1.087 242 H CA 1.739 57.731 56.048 -0.093 0.000 1.330 242 H CB 0.113 29.762 29.762 -0.189 0.000 1.388 242 H HN 0.514 nan 8.280 nan 0.000 0.526 243 E N -0.454 119.715 120.200 -0.052 0.000 2.033 243 E HA -0.095 4.255 4.350 0.001 0.000 0.189 243 E C 1.850 178.418 176.600 -0.053 0.000 0.979 243 E CA 1.226 57.584 56.400 -0.070 0.000 0.802 243 E CB -0.142 29.463 29.700 -0.158 0.000 0.763 243 E HN 0.530 nan 8.360 nan 0.000 0.449 244 C N -0.018 119.234 119.300 -0.081 0.000 2.576 244 C HA 0.334 4.794 4.460 0.001 0.000 0.267 244 C C 1.500 176.448 174.990 -0.070 0.000 1.364 244 C CA 0.208 59.174 59.018 -0.087 0.000 1.723 244 C CB -0.847 26.822 27.740 -0.118 0.000 1.778 244 C HN 0.604 nan 8.230 nan 0.000 0.572 245 G N 0.978 109.745 108.800 -0.054 0.000 2.176 245 G HA2 -0.230 3.731 3.960 0.001 0.000 0.252 245 G HA3 -0.230 3.731 3.960 0.001 0.000 0.252 245 G C -0.142 174.736 174.900 -0.036 0.000 1.024 245 G CA 0.001 45.074 45.100 -0.045 0.000 0.755 245 G HN 0.567 nan 8.290 nan 0.000 0.507 246 L N -0.769 120.436 121.223 -0.031 0.000 2.352 246 L HA 0.723 5.063 4.340 0.001 0.000 0.269 246 L C 0.572 177.449 176.870 0.013 0.000 1.034 246 L CA -1.163 53.664 54.840 -0.022 0.000 0.806 246 L CB 1.278 43.315 42.059 -0.037 0.000 1.244 246 L HN 0.126 nan 8.230 nan 0.000 0.447 247 E N 0.717 120.928 120.200 0.019 0.000 2.283 247 E HA 0.223 4.574 4.350 0.001 0.000 0.278 247 E C -0.849 175.770 176.600 0.032 0.000 1.027 247 E CA -0.326 56.099 56.400 0.041 0.000 0.843 247 E CB 1.682 31.407 29.700 0.043 0.000 1.062 247 E HN 0.264 nan 8.360 nan 0.000 0.401 248 V N 4.560 124.488 119.914 0.025 0.000 2.715 248 V HA 0.475 4.596 4.120 0.001 0.000 0.299 248 V C 0.717 176.814 176.094 0.006 0.000 1.054 248 V CA 1.127 63.402 62.300 -0.041 0.000 1.077 248 V CB 0.934 32.627 31.823 -0.218 0.000 0.972 248 V HN 0.809 nan 8.190 nan 0.000 0.484 249 G N 4.968 113.781 108.800 0.021 0.000 3.157 249 G HA2 0.440 4.400 3.960 0.001 0.000 0.206 249 G HA3 0.440 4.400 3.960 0.001 0.000 0.206 249 G C -0.163 174.779 174.900 0.070 0.000 1.903 249 G CA 0.266 45.403 45.100 0.062 0.000 0.771 249 G HN 0.839 nan 8.290 nan 0.000 0.750 250 E N -1.165 119.091 120.200 0.094 0.000 2.312 250 E HA 0.586 4.936 4.350 0.001 0.000 0.267 250 E C -1.898 174.805 176.600 0.170 0.000 0.894 250 E CA -0.958 55.514 56.400 0.119 0.000 0.773 250 E CB 2.660 32.404 29.700 0.073 0.000 1.241 250 E HN 0.243 nan 8.360 nan 0.000 0.432 251 F N 2.465 122.457 119.950 0.071 0.000 2.436 251 F HA 0.582 5.109 4.527 0.001 0.000 0.340 251 F C -1.392 174.465 175.800 0.094 0.000 1.113 251 F CA -1.050 56.993 58.000 0.072 0.000 1.022 251 F CB 0.904 39.954 39.000 0.083 0.000 1.128 251 F HN 0.441 nan 8.300 nan 0.000 0.466 252 I N 5.714 125.918 120.570 -0.610 0.000 2.404 252 I HA 0.283 4.454 4.170 0.001 0.000 0.293 252 I C -1.070 174.535 176.117 -0.853 0.000 0.992 252 I CA -0.634 60.300 61.300 -0.610 0.000 1.149 252 I CB 1.756 39.575 38.000 -0.301 0.000 1.315 252 I HN 0.680 nan 8.210 nan 0.000 0.446 253 H N 4.246 122.853 119.070 -0.771 0.000 2.762 253 H HA 0.425 4.982 4.556 0.001 0.000 0.310 253 H C -1.113 173.830 175.328 -0.642 0.000 1.004 253 H CA -0.436 55.202 56.048 -0.683 0.000 1.267 253 H CB 1.116 30.620 29.762 -0.430 0.000 1.437 253 H HN 0.527 nan 8.280 nan 0.000 0.498 254 T N 5.616 119.928 114.554 -0.403 0.000 2.824 254 T HA 0.316 4.666 4.350 0.001 0.000 0.280 254 T C -0.938 173.402 174.700 -0.601 0.000 0.995 254 T CA -0.413 61.497 62.100 -0.318 0.000 1.009 254 T CB 0.441 69.270 68.868 -0.064 0.000 0.955 254 T HN 0.267 nan 8.240 nan 0.000 0.452 255 F N 0.325 120.202 119.950 -0.122 0.000 2.538 255 F HA 0.696 5.224 4.527 0.001 0.000 0.325 255 F C 1.051 176.713 175.800 -0.230 0.000 1.066 255 F CA -1.172 56.719 58.000 -0.183 0.000 0.946 255 F CB 1.043 40.012 39.000 -0.052 0.000 1.199 255 F HN 0.663 nan 8.300 nan 0.000 0.473 256 G N -0.232 108.558 108.800 -0.017 0.000 2.908 256 G HA2 0.013 3.974 3.960 0.001 0.000 0.188 256 G HA3 0.013 3.974 3.960 0.001 0.000 0.188 256 G C -0.782 174.375 174.900 0.428 0.000 1.903 256 G CA -0.025 45.209 45.100 0.222 0.000 0.883 256 G HN 0.583 nan 8.290 nan 0.000 0.515 257 D N 1.267 121.895 120.400 0.380 0.000 2.402 257 D HA 0.490 5.130 4.640 0.001 0.000 0.235 257 D C 0.229 176.710 176.300 0.301 0.000 1.226 257 D CA -0.158 54.041 54.000 0.332 0.000 0.918 257 D CB 0.405 41.342 40.800 0.228 0.000 1.043 257 D HN 0.377 nan 8.370 nan 0.000 0.506 258 A N 4.990 127.915 122.820 0.174 0.000 2.301 258 A HA 0.588 4.909 4.320 0.001 0.000 0.298 258 A C -0.344 177.263 177.584 0.039 0.000 1.185 258 A CA -0.451 51.568 52.037 -0.030 0.000 0.830 258 A CB 0.427 19.225 19.000 -0.337 0.000 1.112 258 A HN 0.800 nan 8.150 nan 0.000 0.508 259 H N 0.594 119.679 119.070 0.025 0.000 2.990 259 H HA 0.643 5.200 4.556 0.001 0.000 0.336 259 H C -2.376 173.033 175.328 0.135 0.000 1.306 259 H CA -1.068 55.013 56.048 0.055 0.000 1.118 259 H CB 1.115 30.895 29.762 0.031 0.000 1.856 259 H HN 0.549 nan 8.280 nan 0.000 0.538 260 L N 2.402 123.820 121.223 0.326 0.000 2.372 260 L HA 0.328 4.669 4.340 0.001 0.000 0.274 260 L C -1.220 175.871 176.870 0.367 0.000 0.988 260 L CA -0.847 54.190 54.840 0.328 0.000 0.833 260 L CB 0.317 42.499 42.059 0.204 0.000 1.236 260 L HN 0.551 nan 8.230 nan 0.000 0.410 261 Y N 3.698 124.063 120.300 0.108 0.000 2.702 261 Y HA -0.029 4.522 4.550 0.001 0.000 0.336 261 Y C 1.671 177.560 175.900 -0.018 0.000 1.235 261 Y CA 0.414 58.466 58.100 -0.079 0.000 1.492 261 Y CB 0.659 38.864 38.460 -0.425 0.000 1.308 261 Y HN 0.432 nan 8.280 nan 0.000 0.589 262 V N 2.191 122.154 119.914 0.082 0.000 2.720 262 V HA -0.272 3.849 4.120 0.001 0.000 0.256 262 V C 1.166 177.330 176.094 0.117 0.000 1.082 262 V CA 2.032 64.426 62.300 0.156 0.000 1.101 262 V CB -0.611 31.320 31.823 0.181 0.000 0.693 262 V HN 0.838 nan 8.190 nan 0.000 0.479 263 N N -1.486 117.262 118.700 0.082 0.000 2.451 263 N HA 0.053 4.793 4.740 0.001 0.000 0.264 263 N C 0.580 176.172 175.510 0.137 0.000 1.167 263 N CA 0.070 53.166 53.050 0.077 0.000 0.898 263 N CB -0.371 38.154 38.487 0.063 0.000 1.176 263 N HN 0.598 nan 8.380 nan 0.000 0.507 264 H N -0.917 118.132 119.070 -0.035 0.000 3.643 264 H HA 0.285 4.842 4.556 0.001 0.000 0.256 264 H C 1.403 176.626 175.328 -0.175 0.000 1.107 264 H CA -0.252 55.674 56.048 -0.203 0.000 1.175 264 H CB 0.971 30.640 29.762 -0.156 0.000 1.519 264 H HN -0.005 nan 8.280 nan 0.000 0.565 265 L N 0.804 122.059 121.223 0.053 0.000 2.051 265 L HA -0.259 4.082 4.340 0.001 0.000 0.214 265 L C 1.682 178.539 176.870 -0.022 0.000 1.076 265 L CA 1.720 56.557 54.840 -0.005 0.000 0.758 265 L CB -0.358 41.669 42.059 -0.054 0.000 0.890 265 L HN 0.252 nan 8.230 nan 0.000 0.433 266 D N -0.473 119.910 120.400 -0.028 0.000 2.092 266 D HA -0.206 4.435 4.640 0.001 0.000 0.193 266 D C 2.331 178.618 176.300 -0.021 0.000 0.994 266 D CA 1.147 55.133 54.000 -0.023 0.000 0.828 266 D CB -0.100 40.687 40.800 -0.021 0.000 0.963 266 D HN 0.290 nan 8.370 nan 0.000 0.450 267 Q N -0.298 119.456 119.800 -0.078 0.000 2.135 267 Q HA -0.101 4.239 4.340 0.001 0.000 0.204 267 Q C 2.091 178.185 176.000 0.156 0.000 0.981 267 Q CA 0.757 56.529 55.803 -0.051 0.000 0.856 267 Q CB -0.115 28.390 28.738 -0.387 0.000 0.902 267 Q HN 0.329 nan 8.270 nan 0.000 0.425 268 I N 0.232 120.892 120.570 0.149 0.000 2.500 268 I HA -0.193 3.978 4.170 0.001 0.000 0.252 268 I C 1.537 177.712 176.117 0.097 0.000 1.142 268 I CA 1.251 62.696 61.300 0.243 0.000 1.451 268 I CB 0.087 38.230 38.000 0.238 0.000 1.093 268 I HN 0.004 nan 8.210 nan 0.000 0.430 269 K N 0.157 120.581 120.400 0.041 0.000 2.148 269 K HA -0.222 4.098 4.320 0.001 0.000 0.204 269 K C 2.003 178.611 176.600 0.014 0.000 1.050 269 K CA 1.382 57.674 56.287 0.008 0.000 0.942 269 K CB -0.189 32.305 32.500 -0.010 0.000 0.724 269 K HN 0.494 nan 8.250 nan 0.000 0.446 270 E N 1.448 121.668 120.200 0.033 0.000 2.038 270 E HA -0.266 4.085 4.350 0.001 0.000 0.195 270 E C 2.193 178.804 176.600 0.018 0.000 1.000 270 E CA 1.338 57.756 56.400 0.030 0.000 0.803 270 E CB 0.066 29.798 29.700 0.052 0.000 0.750 270 E HN 0.248 nan 8.360 nan 0.000 0.448 271 Q N 0.300 120.132 119.800 0.052 0.000 2.061 271 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 271 Q C 2.271 178.246 176.000 -0.041 0.000 0.984 271 Q CA 1.375 57.184 55.803 0.010 0.000 0.846 271 Q CB -0.145 28.635 28.738 0.070 0.000 0.902 271 Q HN 0.370 nan 8.270 nan 0.000 0.421 272 L N 1.100 122.314 121.223 -0.015 0.000 2.651 272 L HA -0.153 4.187 4.340 0.001 0.000 0.236 272 L C 2.363 179.204 176.870 -0.049 0.000 1.173 272 L CA 0.859 55.679 54.840 -0.033 0.000 0.843 272 L CB -0.439 41.603 42.059 -0.028 0.000 0.964 272 L HN 0.323 nan 8.230 nan 0.000 0.454 273 S N -0.578 115.083 115.700 -0.065 0.000 2.441 273 S HA 0.015 4.485 4.470 0.001 0.000 0.224 273 S C 1.200 175.734 174.600 -0.110 0.000 1.043 273 S CA -0.540 57.621 58.200 -0.065 0.000 0.948 273 S CB 0.067 63.241 63.200 -0.043 0.000 0.810 273 S HN 0.367 nan 8.310 nan 0.000 0.504 274 R N 1.372 121.731 120.500 -0.235 0.000 2.679 274 R HA 0.374 4.715 4.340 0.001 0.000 0.269 274 R C -0.794 175.351 176.300 -0.259 0.000 1.076 274 R CA 0.022 55.858 56.100 -0.439 0.000 1.160 274 R CB -0.669 28.851 30.300 -1.300 0.000 1.054 274 R HN 0.081 nan 8.270 nan 0.000 0.507 275 T N 3.175 117.659 114.554 -0.117 0.000 2.794 275 T HA 0.322 4.673 4.350 0.001 0.000 0.280 275 T C -2.235 172.538 174.700 0.121 0.000 0.987 275 T CA -1.463 60.653 62.100 0.026 0.000 0.993 275 T CB 1.515 70.429 68.868 0.077 0.000 0.939 275 T HN 0.470 nan 8.240 nan 0.000 0.449 276 P HA 0.116 nan 4.420 nan 0.000 0.266 276 P C -0.432 176.961 177.300 0.153 0.000 1.195 276 P CA -0.167 63.019 63.100 0.143 0.000 0.768 276 P CB 0.807 32.574 31.700 0.112 0.000 0.838 277 R N 3.293 123.890 120.500 0.161 0.000 2.668 277 R HA 0.473 4.814 4.340 0.001 0.000 0.279 277 R C -2.088 174.265 176.300 0.089 0.000 0.976 277 R CA -2.348 53.815 56.100 0.105 0.000 0.978 277 R CB 0.083 30.422 30.300 0.065 0.000 1.133 277 R HN 0.384 nan 8.270 nan 0.000 0.484 278 P HA -0.152 nan 4.420 nan 0.000 0.261 278 P C -0.538 176.806 177.300 0.073 0.000 1.158 278 P CA 0.358 63.496 63.100 0.062 0.000 0.758 278 P CB 0.259 31.985 31.700 0.045 0.000 0.763 279 A N 5.882 128.745 122.820 0.072 0.000 2.498 279 A HA 0.310 4.631 4.320 0.001 0.000 0.239 279 A C -1.893 175.725 177.584 0.057 0.000 1.068 279 A CA -0.849 51.230 52.037 0.069 0.000 0.766 279 A CB -1.294 17.741 19.000 0.060 0.000 1.003 279 A HN 0.409 nan 8.150 nan 0.000 0.497 280 P HA 0.240 nan 4.420 nan 0.000 0.271 280 P C -0.264 177.013 177.300 -0.039 0.000 1.233 280 P CA 0.129 63.217 63.100 -0.020 0.000 0.789 280 P CB 0.536 32.126 31.700 -0.183 0.000 0.951 281 T N 1.945 116.449 114.554 -0.083 0.000 2.794 281 T HA 0.461 4.811 4.350 0.001 0.000 0.280 281 T C -0.378 174.207 174.700 -0.191 0.000 0.987 281 T CA -0.331 61.721 62.100 -0.080 0.000 0.993 281 T CB 0.484 69.323 68.868 -0.049 0.000 0.939 281 T HN 0.132 nan 8.240 nan 0.000 0.449 282 L N 3.151 124.243 121.223 -0.219 0.000 2.322 282 L HA 0.532 4.873 4.340 0.001 0.000 0.279 282 L C -0.194 176.537 176.870 -0.231 0.000 1.036 282 L CA -0.215 54.409 54.840 -0.360 0.000 0.807 282 L CB 1.398 43.118 42.059 -0.565 0.000 1.226 282 L HN 0.515 nan 8.230 nan 0.000 0.433 283 Q N 5.048 124.734 119.800 -0.189 0.000 2.353 283 Q HA 0.488 4.828 4.340 0.001 0.000 0.268 283 Q C -2.086 173.849 176.000 -0.109 0.000 1.045 283 Q CA -0.617 55.117 55.803 -0.115 0.000 0.811 283 Q CB 1.850 30.541 28.738 -0.077 0.000 1.305 283 Q HN 0.739 nan 8.270 nan 0.000 0.447 284 L N 3.588 124.748 121.223 -0.104 0.000 2.362 284 L HA 0.396 4.737 4.340 0.001 0.000 0.275 284 L C 0.324 177.176 176.870 -0.031 0.000 0.998 284 L CA -0.792 53.974 54.840 -0.123 0.000 0.820 284 L CB 1.905 43.689 42.059 -0.459 0.000 1.270 284 L HN 0.690 nan 8.230 nan 0.000 0.415 285 N N 5.498 124.234 118.700 0.059 0.000 2.414 285 N HA -0.004 4.737 4.740 0.001 0.000 0.268 285 N C -1.735 173.901 175.510 0.210 0.000 1.286 285 N CA -0.752 52.307 53.050 0.015 0.000 0.896 285 N CB 1.304 39.635 38.487 -0.261 0.000 1.093 285 N HN 0.408 nan 8.380 nan 0.000 0.480 286 P HA -0.032 nan 4.420 nan 0.000 0.225 286 P C 0.195 177.535 177.300 0.065 0.000 1.156 286 P CA 0.777 63.987 63.100 0.184 0.000 0.787 286 P CB 0.531 32.305 31.700 0.122 0.000 0.802 287 D N 0.569 120.998 120.400 0.048 0.000 2.085 287 D HA -0.030 4.610 4.640 0.001 0.000 0.199 287 D C 0.948 177.296 176.300 0.080 0.000 0.981 287 D CA 1.103 55.140 54.000 0.063 0.000 0.834 287 D CB -0.494 40.324 40.800 0.029 0.000 0.992 287 D HN 0.198 nan 8.370 nan 0.000 0.457 288 K N 0.487 120.888 120.400 0.002 0.000 2.295 288 K HA 0.138 4.459 4.320 0.001 0.000 0.270 288 K C 0.748 177.416 176.600 0.113 0.000 1.011 288 K CA 0.058 56.387 56.287 0.070 0.000 0.953 288 K CB 1.144 33.598 32.500 -0.076 0.000 0.956 288 K HN 0.311 nan 8.250 nan 0.000 0.477 289 H N -0.170 119.026 119.070 0.210 0.000 2.545 289 H HA -0.028 4.528 4.556 0.001 0.000 0.251 289 H C -0.146 175.254 175.328 0.120 0.000 0.934 289 H CA -0.037 56.109 56.048 0.164 0.000 1.116 289 H CB 0.588 30.369 29.762 0.032 0.000 1.439 289 H HN 0.616 nan 8.280 nan 0.000 0.445 290 D N 3.097 123.629 120.400 0.220 0.000 2.479 290 D HA -0.022 4.618 4.640 0.001 0.000 0.253 290 D C 1.720 178.061 176.300 0.069 0.000 1.278 290 D CA -0.171 53.893 54.000 0.107 0.000 1.145 290 D CB -0.476 40.424 40.800 0.167 0.000 1.118 290 D HN 0.405 nan 8.370 nan 0.000 0.513 291 I N -0.814 119.679 120.570 -0.127 0.000 2.358 291 I HA -0.352 3.819 4.170 0.001 0.000 0.257 291 I C 1.317 177.433 176.117 -0.002 0.000 1.123 291 I CA 1.249 62.462 61.300 -0.145 0.000 1.393 291 I CB -0.684 37.080 38.000 -0.393 0.000 1.073 291 I HN 0.085 nan 8.210 nan 0.000 0.437 292 F N 2.281 122.350 119.950 0.199 0.000 2.494 292 F HA -0.123 4.405 4.527 0.001 0.000 0.298 292 F C 1.822 177.758 175.800 0.227 0.000 1.106 292 F CA 1.161 59.292 58.000 0.217 0.000 1.452 292 F CB -0.737 38.343 39.000 0.134 0.000 1.085 292 F HN 0.479 nan 8.300 nan 0.000 0.569 293 D N -1.806 118.800 120.400 0.343 0.000 2.599 293 D HA -0.056 4.585 4.640 0.001 0.000 0.249 293 D C 0.088 176.538 176.300 0.249 0.000 1.313 293 D CA -0.311 53.840 54.000 0.251 0.000 0.815 293 D CB -0.969 39.919 40.800 0.148 0.000 1.077 293 D HN 0.161 nan 8.370 nan 0.000 0.492 294 F N 2.450 122.484 119.950 0.139 0.000 2.666 294 F HA 0.153 4.681 4.527 0.001 0.000 0.362 294 F C 0.653 176.497 175.800 0.073 0.000 1.190 294 F CA -0.669 57.373 58.000 0.070 0.000 1.328 294 F CB -0.474 38.538 39.000 0.021 0.000 1.682 294 F HN -0.090 nan 8.300 nan 0.000 0.623 295 D N 1.193 121.658 120.400 0.108 0.000 2.443 295 D HA -0.134 4.507 4.640 0.001 0.000 0.234 295 D C 1.644 177.960 176.300 0.026 0.000 1.172 295 D CA 0.014 54.082 54.000 0.112 0.000 0.878 295 D CB 0.830 41.697 40.800 0.111 0.000 1.204 295 D HN 0.310 nan 8.370 nan 0.000 0.453 296 M N 2.164 121.789 119.600 0.040 0.000 2.799 296 M HA -0.340 4.141 4.480 0.001 0.000 0.262 296 M C 1.372 177.648 176.300 -0.041 0.000 0.925 296 M CA 2.137 57.429 55.300 -0.012 0.000 0.990 296 M CB -0.663 31.953 32.600 0.027 0.000 1.434 296 M HN 0.544 nan 8.290 nan 0.000 0.472 297 K N -0.478 119.893 120.400 -0.048 0.000 2.522 297 K HA 0.063 4.384 4.320 0.001 0.000 0.194 297 K C 0.577 177.110 176.600 -0.111 0.000 1.026 297 K CA 0.594 56.841 56.287 -0.067 0.000 1.119 297 K CB -0.396 32.067 32.500 -0.061 0.000 0.856 297 K HN 0.527 nan 8.250 nan 0.000 0.513 298 D N 0.935 121.242 120.400 -0.155 0.000 2.367 298 D HA 0.119 4.760 4.640 0.001 0.000 0.207 298 D C 0.484 176.748 176.300 -0.060 0.000 1.034 298 D CA 0.255 54.064 54.000 -0.318 0.000 0.861 298 D CB 0.623 40.914 40.800 -0.849 0.000 0.943 298 D HN 0.259 nan 8.370 nan 0.000 0.515 299 I N 0.751 121.333 120.570 0.020 0.000 2.382 299 I HA 0.331 4.501 4.170 0.001 0.000 0.286 299 I C -0.100 176.014 176.117 -0.005 0.000 1.002 299 I CA -0.722 60.603 61.300 0.043 0.000 1.135 299 I CB 1.899 39.898 38.000 -0.002 0.000 1.288 299 I HN -0.431 nan 8.210 nan 0.000 0.448 300 K N 5.527 125.915 120.400 -0.021 0.000 2.345 300 K HA 0.546 4.866 4.320 0.001 0.000 0.255 300 K C -1.611 174.944 176.600 -0.075 0.000 0.934 300 K CA -0.906 55.364 56.287 -0.027 0.000 0.801 300 K CB 2.530 35.005 32.500 -0.042 0.000 1.137 300 K HN 0.478 nan 8.250 nan 0.000 0.424 301 L N 6.320 127.495 121.223 -0.081 0.000 2.262 301 L HA 0.383 4.723 4.340 0.001 0.000 0.288 301 L C -1.339 175.431 176.870 -0.167 0.000 1.035 301 L CA -0.278 54.407 54.840 -0.259 0.000 0.820 301 L CB 0.589 42.368 42.059 -0.466 0.000 1.204 301 L HN 0.524 nan 8.230 nan 0.000 0.424 302 L N 6.356 127.487 121.223 -0.154 0.000 2.292 302 L HA 0.405 4.745 4.340 0.001 0.000 0.284 302 L C 0.317 177.155 176.870 -0.053 0.000 1.065 302 L CA -0.796 53.995 54.840 -0.082 0.000 0.806 302 L CB 0.814 42.835 42.059 -0.065 0.000 1.175 302 L HN 0.918 nan 8.230 nan 0.000 0.431 303 N N 1.898 120.589 118.700 -0.016 0.000 2.629 303 N HA -0.320 4.420 4.740 0.001 0.000 0.278 303 N C -1.274 174.275 175.510 0.064 0.000 1.102 303 N CA 0.404 53.461 53.050 0.011 0.000 0.759 303 N CB -1.093 37.394 38.487 0.000 0.000 0.911 303 N HN 0.557 nan 8.380 nan 0.000 0.553 304 Y N 1.474 121.716 120.300 -0.096 0.000 2.335 304 Y HA 0.439 4.989 4.550 0.001 0.000 0.339 304 Y C -0.374 175.481 175.900 -0.076 0.000 0.987 304 Y CA -1.639 56.400 58.100 -0.102 0.000 1.140 304 Y CB 1.222 39.597 38.460 -0.142 0.000 1.173 304 Y HN 0.369 nan 8.280 nan 0.000 0.486 305 D N 8.899 129.231 120.400 -0.113 0.000 2.634 305 D HA 0.293 4.933 4.640 0.001 0.000 0.318 305 D C -2.880 173.225 176.300 -0.325 0.000 1.226 305 D CA -2.090 51.773 54.000 -0.228 0.000 0.899 305 D CB 0.552 41.285 40.800 -0.112 0.000 1.025 305 D HN 0.284 nan 8.370 nan 0.000 0.501 306 P HA 0.075 nan 4.420 nan 0.000 0.272 306 P C -0.439 176.711 177.300 -0.248 0.000 1.230 306 P CA -0.256 62.586 63.100 -0.431 0.000 0.788 306 P CB 0.894 32.160 31.700 -0.724 0.000 0.949 307 Y N 1.079 121.303 120.300 -0.126 0.000 2.316 307 Y HA 0.267 4.818 4.550 0.001 0.000 0.324 307 Y C -1.363 174.499 175.900 -0.062 0.000 1.267 307 Y CA -1.627 56.434 58.100 -0.066 0.000 1.311 307 Y CB -0.326 38.121 38.460 -0.023 0.000 1.267 307 Y HN 0.348 nan 8.280 nan 0.000 0.516 308 P HA -0.040 nan 4.420 nan 0.000 0.270 308 P C -1.333 176.018 177.300 0.086 0.000 1.216 308 P CA 0.072 63.212 63.100 0.066 0.000 0.788 308 P CB 0.413 32.156 31.700 0.072 0.000 0.883 309 A N 2.147 125.007 122.820 0.068 0.000 2.409 309 A HA 0.313 4.633 4.320 0.001 0.000 0.267 309 A C -0.177 177.472 177.584 0.108 0.000 1.127 309 A CA -0.011 52.077 52.037 0.085 0.000 0.795 309 A CB -0.844 18.203 19.000 0.079 0.000 1.061 309 A HN 0.373 nan 8.150 nan 0.000 0.502 310 I N 3.442 124.099 120.570 0.145 0.000 2.307 310 I HA 0.207 4.377 4.170 0.001 0.000 0.287 310 I C 0.502 176.759 176.117 0.234 0.000 1.054 310 I CA -0.336 61.081 61.300 0.194 0.000 1.218 310 I CB 1.038 39.208 38.000 0.284 0.000 1.398 310 I HN 0.699 nan 8.210 nan 0.000 0.475 311 K N 5.899 126.382 120.400 0.138 0.000 2.319 311 K HA 0.771 5.092 4.320 0.001 0.000 0.265 311 K C -0.400 176.216 176.600 0.027 0.000 1.000 311 K CA -0.191 56.158 56.287 0.104 0.000 0.943 311 K CB 0.949 33.488 32.500 0.066 0.000 0.950 311 K HN 0.562 nan 8.250 nan 0.000 0.485 312 A N 2.094 124.906 122.820 -0.014 0.000 2.567 312 A HA 0.729 5.050 4.320 0.001 0.000 0.289 312 A C -2.770 174.789 177.584 -0.042 0.000 1.177 312 A CA -1.426 50.494 52.037 -0.194 0.000 0.694 312 A CB 0.897 19.499 19.000 -0.664 0.000 1.292 312 A HN 0.718 nan 8.150 nan 0.000 0.425 313 P HA 0.501 nan 4.420 nan 0.000 0.301 313 P C -0.320 177.027 177.300 0.078 0.000 1.337 313 P CA -0.546 62.589 63.100 0.058 0.000 0.889 313 P CB 1.336 33.065 31.700 0.048 0.000 1.050 314 V N 0.255 120.171 119.914 0.004 0.000 2.814 314 V HA 0.184 4.305 4.120 0.001 0.000 0.307 314 V C 1.151 177.170 176.094 -0.125 0.000 1.089 314 V CA 0.304 62.571 62.300 -0.056 0.000 1.212 314 V CB -0.519 31.253 31.823 -0.085 0.000 0.912 314 V HN 0.685 nan 8.190 nan 0.000 0.497 315 A N 4.879 127.579 122.820 -0.200 0.000 2.265 315 A HA 0.485 4.805 4.320 0.001 0.000 0.213 315 A C 1.032 178.521 177.584 -0.158 0.000 1.255 315 A CA 0.386 52.264 52.037 -0.264 0.000 0.862 315 A CB -1.556 17.091 19.000 -0.589 0.000 0.852 315 A HN 2.468 nan 8.150 nan 0.000 0.484 316 V N 0.000 119.757 119.914 -0.262 0.000 2.409 316 V HA 0.000 4.121 4.120 0.001 0.000 0.244 316 V CA 0.000 62.005 62.300 -0.492 0.000 1.235 316 V CB 0.000 31.254 31.823 -0.948 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556