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 1tsv_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 IKTHPYSRAL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 L N 2.431 123.704 121.223 0.084 0.000 2.013 2 L HA -0.151 4.190 4.340 0.001 0.000 0.212 2 L C 2.023 178.994 176.870 0.168 0.000 1.073 2 L CA 2.825 57.737 54.840 0.120 0.000 0.753 2 L CB -0.672 41.477 42.059 0.150 0.000 0.890 2 L HN 0.848 nan 8.230 nan 0.000 0.432 3 E N -1.597 118.715 120.200 0.187 0.000 2.511 3 E HA -0.224 4.127 4.350 0.001 0.000 0.196 3 E C 1.758 178.481 176.600 0.205 0.000 1.066 3 E CA 0.307 56.866 56.400 0.265 0.000 0.871 3 E CB -0.252 29.570 29.700 0.203 0.000 0.863 3 E HN 0.505 nan 8.360 nan 0.000 0.520 4 Q N 1.814 121.670 119.800 0.094 0.000 2.112 4 Q HA -0.118 4.223 4.340 0.001 0.000 0.206 4 Q C -0.642 175.369 176.000 0.020 0.000 0.987 4 Q CA 1.991 57.819 55.803 0.042 0.000 0.858 4 Q CB -1.033 27.706 28.738 0.002 0.000 0.905 4 Q HN 0.323 nan 8.270 nan 0.000 0.420 5 P HA -0.196 nan 4.420 nan 0.000 0.217 5 P C 0.825 178.165 177.300 0.066 0.000 1.148 5 P CA 1.274 64.327 63.100 -0.079 0.000 0.828 5 P CB -0.309 31.162 31.700 -0.383 0.000 0.783 6 Y N 1.102 121.462 120.300 0.099 0.000 2.109 6 Y HA -0.154 4.397 4.550 0.001 0.000 0.285 6 Y C 2.334 178.240 175.900 0.010 0.000 1.131 6 Y CA 1.424 59.587 58.100 0.104 0.000 1.121 6 Y CB -1.318 37.227 38.460 0.140 0.000 0.987 6 Y HN -0.263 nan 8.280 nan 0.000 0.495 7 L N 0.135 121.300 121.223 -0.096 0.000 2.129 7 L HA -0.261 4.080 4.340 0.001 0.000 0.212 7 L C 1.889 178.636 176.870 -0.205 0.000 1.087 7 L CA 1.601 56.331 54.840 -0.182 0.000 0.757 7 L CB -0.633 41.413 42.059 -0.021 0.000 0.896 7 L HN 0.236 nan 8.230 nan 0.000 0.434 8 D N -0.307 120.008 120.400 -0.142 0.000 2.224 8 D HA -0.121 4.519 4.640 0.001 0.000 0.205 8 D C 2.202 178.384 176.300 -0.198 0.000 0.965 8 D CA 0.679 54.602 54.000 -0.127 0.000 0.852 8 D CB 0.024 40.785 40.800 -0.064 0.000 0.947 8 D HN 0.229 nan 8.370 nan 0.000 0.494 9 L N 0.658 121.713 121.223 -0.280 0.000 2.027 9 L HA -0.113 4.228 4.340 0.001 0.000 0.206 9 L C 2.137 178.747 176.870 -0.435 0.000 1.074 9 L CA 1.316 55.882 54.840 -0.457 0.000 0.745 9 L CB -0.354 41.405 42.059 -0.500 0.000 0.898 9 L HN -0.043 nan 8.230 nan 0.000 0.433 10 A N 0.380 122.923 122.820 -0.461 0.000 1.865 10 A HA -0.271 4.050 4.320 0.001 0.000 0.217 10 A C 2.245 179.691 177.584 -0.230 0.000 1.191 10 A CA 2.054 53.878 52.037 -0.355 0.000 0.623 10 A CB -0.470 18.292 19.000 -0.396 0.000 0.826 10 A HN 0.439 nan 8.150 nan 0.000 0.444 11 K N -0.483 119.794 120.400 -0.206 0.000 2.032 11 K HA -0.156 4.164 4.320 0.001 0.000 0.209 11 K C 2.248 178.759 176.600 -0.149 0.000 1.048 11 K CA 1.450 57.648 56.287 -0.148 0.000 0.927 11 K CB -0.172 32.255 32.500 -0.122 0.000 0.712 11 K HN 0.232 nan 8.250 nan 0.000 0.441 12 K N 0.935 121.230 120.400 -0.176 0.000 2.044 12 K HA -0.157 4.164 4.320 0.001 0.000 0.210 12 K C 2.072 178.580 176.600 -0.154 0.000 1.049 12 K CA 1.407 57.594 56.287 -0.167 0.000 0.927 12 K CB -0.337 32.019 32.500 -0.241 0.000 0.713 12 K HN -0.000 nan 8.250 nan 0.000 0.443 13 V N 1.637 121.440 119.914 -0.185 0.000 2.427 13 V HA -0.213 3.907 4.120 0.001 0.000 0.248 13 V C 2.425 178.459 176.094 -0.100 0.000 1.051 13 V CA 1.253 63.479 62.300 -0.123 0.000 1.048 13 V CB -0.324 31.419 31.823 -0.133 0.000 0.666 13 V HN 0.246 nan 8.190 nan 0.000 0.456 14 L N -0.264 120.876 121.223 -0.138 0.000 2.083 14 L HA -0.163 4.177 4.340 0.001 0.000 0.209 14 L C 2.299 179.055 176.870 -0.189 0.000 1.083 14 L CA 1.432 56.161 54.840 -0.184 0.000 0.752 14 L CB -0.574 41.392 42.059 -0.155 0.000 0.899 14 L HN 0.383 nan 8.230 nan 0.000 0.433 15 D N -0.111 120.208 120.400 -0.135 0.000 2.113 15 D HA -0.133 4.507 4.640 0.001 0.000 0.206 15 D C 1.779 178.017 176.300 -0.103 0.000 0.979 15 D CA 1.384 55.316 54.000 -0.113 0.000 0.862 15 D CB -0.138 40.611 40.800 -0.085 0.000 1.013 15 D HN 0.439 nan 8.370 nan 0.000 0.455 16 E N 0.859 121.021 120.200 -0.063 0.000 2.476 16 E HA 0.189 4.539 4.350 0.001 0.000 0.196 16 E C 0.818 177.447 176.600 0.048 0.000 1.029 16 E CA -0.216 56.168 56.400 -0.026 0.000 0.896 16 E CB 0.136 29.864 29.700 0.047 0.000 1.012 16 E HN -0.010 nan 8.360 nan 0.000 0.475 17 G N 1.485 110.310 108.800 0.042 0.000 2.343 17 G HA2 0.110 4.071 3.960 0.001 0.000 0.254 17 G HA3 0.110 4.071 3.960 0.001 0.000 0.254 17 G C -0.801 174.242 174.900 0.238 0.000 1.277 17 G CA -0.147 45.054 45.100 0.169 0.000 0.909 17 G HN 0.158 nan 8.290 nan 0.000 0.502 18 H N 0.911 120.079 119.070 0.164 0.000 2.482 18 H HA 0.315 4.871 4.556 0.001 0.000 0.344 18 H C -0.342 175.099 175.328 0.187 0.000 1.151 18 H CA -0.829 55.339 56.048 0.200 0.000 1.300 18 H CB 1.199 31.036 29.762 0.126 0.000 1.494 18 H HN 0.445 nan 8.280 nan 0.000 0.542 19 F N 2.367 122.409 119.950 0.153 0.000 2.502 19 F HA 0.209 4.736 4.527 0.001 0.000 0.371 19 F C 0.171 175.943 175.800 -0.046 0.000 1.083 19 F CA 0.100 58.036 58.000 -0.107 0.000 1.174 19 F CB -0.011 38.908 39.000 -0.135 0.000 1.096 19 F HN 0.322 nan 8.300 nan 0.000 0.545 20 K N 7.792 127.956 120.400 -0.393 0.000 2.378 20 K HA 0.499 4.820 4.320 0.001 0.000 0.252 20 K C -2.860 173.533 176.600 -0.345 0.000 0.931 20 K CA -2.278 53.898 56.287 -0.186 0.000 0.794 20 K CB 2.080 34.505 32.500 -0.124 0.000 1.181 20 K HN 0.270 nan 8.250 nan 0.000 0.425 21 P HA 0.039 nan 4.420 nan 0.000 0.271 21 P C -1.334 175.899 177.300 -0.111 0.000 1.216 21 P CA -0.085 62.981 63.100 -0.057 0.000 0.776 21 P CB 0.678 32.415 31.700 0.062 0.000 0.881 22 D N 1.859 122.189 120.400 -0.116 0.000 2.467 22 D HA 0.198 4.839 4.640 0.001 0.000 0.245 22 D C 0.957 177.208 176.300 -0.082 0.000 1.038 22 D CA -0.861 53.069 54.000 -0.115 0.000 1.038 22 D CB 1.179 41.882 40.800 -0.162 0.000 1.278 22 D HN 0.190 nan 8.370 nan 0.000 0.564 23 R N -0.025 120.437 120.500 -0.062 0.000 2.096 23 R HA -0.142 4.198 4.340 0.001 0.000 0.240 23 R C 1.267 177.433 176.300 -0.224 0.000 1.139 23 R CA 2.087 58.145 56.100 -0.070 0.000 0.952 23 R CB -0.840 29.465 30.300 0.008 0.000 0.854 23 R HN 0.706 nan 8.270 nan 0.000 0.436 24 T N -1.685 112.754 114.554 -0.192 0.000 2.885 24 T HA -0.037 4.313 4.350 0.001 0.000 0.356 24 T C 0.806 175.165 174.700 -0.569 0.000 1.137 24 T CA -0.001 61.901 62.100 -0.330 0.000 1.014 24 T CB 0.300 69.061 68.868 -0.179 0.000 1.410 24 T HN 0.375 nan 8.240 nan 0.000 0.532 25 H N -0.736 118.357 119.070 0.038 0.000 2.512 25 H HA 0.358 4.914 4.556 0.001 0.000 0.276 25 H C 0.154 175.487 175.328 0.008 0.000 1.126 25 H CA -0.284 55.789 56.048 0.041 0.000 1.060 25 H CB -0.092 29.718 29.762 0.079 0.000 1.646 25 H HN 0.498 nan 8.280 nan 0.000 0.571 26 T N 0.034 114.591 114.554 0.006 0.000 2.944 26 T HA 0.512 4.863 4.350 0.001 0.000 0.284 26 T C 1.000 175.725 174.700 0.042 0.000 1.010 26 T CA -0.456 61.646 62.100 0.004 0.000 1.025 26 T CB 2.145 70.939 68.868 -0.124 0.000 1.079 26 T HN 0.362 nan 8.240 nan 0.000 0.516 27 G N 0.528 109.345 108.800 0.028 0.000 2.511 27 G HA2 0.644 4.604 3.960 0.001 0.000 0.316 27 G HA3 0.644 4.604 3.960 0.001 0.000 0.316 27 G C -0.568 174.096 174.900 -0.394 0.000 1.210 27 G CA -0.586 44.366 45.100 -0.247 0.000 0.969 27 G HN 0.869 nan 8.290 nan 0.000 0.492 28 T N -2.938 111.084 114.554 -0.887 0.000 2.900 28 T HA 0.562 4.913 4.350 0.001 0.000 0.303 28 T C -1.653 172.545 174.700 -0.836 0.000 1.142 28 T CA -0.715 60.985 62.100 -0.667 0.000 1.007 28 T CB 1.700 70.224 68.868 -0.575 0.000 1.156 28 T HN 0.345 nan 8.240 nan 0.000 0.490 29 Y N 1.619 121.798 120.300 -0.202 0.000 2.328 29 Y HA 0.658 5.209 4.550 0.001 0.000 0.337 29 Y C 0.745 176.614 175.900 -0.052 0.000 0.966 29 Y CA -0.396 57.653 58.100 -0.086 0.000 1.136 29 Y CB 1.830 40.277 38.460 -0.022 0.000 1.170 29 Y HN 1.073 nan 8.280 nan 0.000 0.470 30 S N 4.228 119.990 115.700 0.103 0.000 2.588 30 S HA 0.894 5.365 4.470 0.001 0.000 0.275 30 S C -1.002 173.663 174.600 0.108 0.000 1.130 30 S CA -0.880 57.369 58.200 0.083 0.000 0.855 30 S CB 1.638 64.872 63.200 0.056 0.000 1.116 30 S HN 0.637 nan 8.310 nan 0.000 0.472 31 I N -1.313 119.301 120.570 0.073 0.000 2.892 31 I HA 0.806 4.976 4.170 0.001 0.000 0.306 31 I C -1.669 174.554 176.117 0.178 0.000 1.078 31 I CA -1.137 60.218 61.300 0.091 0.000 1.032 31 I CB 1.997 39.998 38.000 -0.000 0.000 1.229 31 I HN 0.634 nan 8.210 nan 0.000 0.435 32 F N 3.852 123.807 119.950 0.008 0.000 2.382 32 F HA 0.773 5.300 4.527 0.001 0.000 0.361 32 F C 0.210 176.040 175.800 0.050 0.000 1.109 32 F CA -0.691 57.327 58.000 0.030 0.000 1.031 32 F CB 0.792 39.806 39.000 0.024 0.000 1.234 32 F HN 0.934 nan 8.300 nan 0.000 0.445 33 G N 4.287 112.996 108.800 -0.152 0.000 3.380 33 G HA2 0.181 4.141 3.960 0.001 0.000 0.685 33 G HA3 0.181 4.141 3.960 0.001 0.000 0.685 33 G C -1.893 173.025 174.900 0.030 0.000 1.136 33 G CA -0.645 44.323 45.100 -0.220 0.000 1.011 33 G HN 1.256 nan 8.290 nan 0.000 0.471 34 H N 0.547 119.602 119.070 -0.024 0.000 3.129 34 H HA 0.661 5.217 4.556 0.001 0.000 0.342 34 H C -0.589 174.816 175.328 0.128 0.000 1.092 34 H CA -0.373 55.680 56.048 0.009 0.000 1.310 34 H CB 1.908 31.614 29.762 -0.093 0.000 1.932 34 H HN 0.749 nan 8.280 nan 0.000 0.507 35 Q N 4.212 123.780 119.800 -0.387 0.000 2.306 35 Q HA 0.632 4.973 4.340 0.001 0.000 0.265 35 Q C -1.346 174.442 176.000 -0.353 0.000 1.022 35 Q CA -1.037 54.633 55.803 -0.222 0.000 0.853 35 Q CB 1.908 30.532 28.738 -0.191 0.000 1.327 35 Q HN 0.730 nan 8.270 nan 0.000 0.449 36 M N 2.757 122.281 119.600 -0.127 0.000 2.470 36 M HA 0.576 5.056 4.480 0.001 0.000 0.285 36 M C -2.041 174.166 176.300 -0.154 0.000 1.213 36 M CA -0.506 54.722 55.300 -0.119 0.000 0.901 36 M CB 2.085 34.786 32.600 0.168 0.000 1.718 36 M HN 0.772 nan 8.290 nan 0.000 0.469 37 R N 1.969 122.266 120.500 -0.339 0.000 2.698 37 R HA 0.798 5.139 4.340 0.001 0.000 0.275 37 R C -2.140 173.873 176.300 -0.479 0.000 1.001 37 R CA -0.714 55.229 56.100 -0.262 0.000 0.896 37 R CB 1.494 31.692 30.300 -0.171 0.000 1.218 37 R HN 0.462 nan 8.270 nan 0.000 0.462 38 F N 0.356 120.313 119.950 0.011 0.000 2.540 38 F HA 0.304 4.832 4.527 0.001 0.000 0.317 38 F C -0.214 175.636 175.800 0.084 0.000 1.104 38 F CA -1.070 56.975 58.000 0.075 0.000 0.913 38 F CB 2.127 41.213 39.000 0.144 0.000 1.170 38 F HN 0.521 nan 8.300 nan 0.000 0.450 39 D N 4.062 124.580 120.400 0.197 0.000 2.456 39 D HA 0.212 4.853 4.640 0.001 0.000 0.219 39 D C 0.932 177.341 176.300 0.181 0.000 1.126 39 D CA 0.007 54.096 54.000 0.149 0.000 0.890 39 D CB 0.870 41.722 40.800 0.087 0.000 1.025 39 D HN 0.596 nan 8.370 nan 0.000 0.511 40 L N 2.610 123.955 121.223 0.202 0.000 2.642 40 L HA -0.142 4.199 4.340 0.001 0.000 0.236 40 L C 2.166 179.155 176.870 0.199 0.000 1.169 40 L CA 0.514 55.496 54.840 0.236 0.000 0.851 40 L CB -0.474 41.745 42.059 0.267 0.000 0.968 40 L HN 0.309 nan 8.230 nan 0.000 0.453 41 S N -1.634 114.149 115.700 0.138 0.000 2.528 41 S HA 0.016 4.486 4.470 0.001 0.000 0.219 41 S C 1.670 176.337 174.600 0.112 0.000 0.985 41 S CA -0.028 58.240 58.200 0.113 0.000 0.914 41 S CB 0.085 63.334 63.200 0.082 0.000 0.776 41 S HN 0.236 nan 8.310 nan 0.000 0.526 42 K N 1.532 122.004 120.400 0.120 0.000 2.393 42 K HA 0.427 4.747 4.320 0.001 0.000 0.193 42 K C 1.072 177.743 176.600 0.118 0.000 1.026 42 K CA 0.605 56.955 56.287 0.105 0.000 1.064 42 K CB 0.139 32.696 32.500 0.095 0.000 0.833 42 K HN 0.566 nan 8.250 nan 0.000 0.521 43 G N 0.750 109.641 108.800 0.151 0.000 2.353 43 G HA2 -0.059 3.902 3.960 0.001 0.000 0.424 43 G HA3 -0.059 3.902 3.960 0.001 0.000 0.424 43 G C -1.801 173.214 174.900 0.191 0.000 1.320 43 G CA -1.105 44.089 45.100 0.155 0.000 0.995 43 G HN -0.020 nan 8.290 nan 0.000 0.580 44 F N 3.002 122.926 119.950 -0.043 0.000 2.424 44 F HA 0.566 5.094 4.527 0.001 0.000 0.356 44 F C -1.113 174.621 175.800 -0.109 0.000 1.110 44 F CA -2.308 55.611 58.000 -0.134 0.000 1.161 44 F CB 1.624 40.439 39.000 -0.309 0.000 1.115 44 F HN 0.178 nan 8.300 nan 0.000 0.507 45 P HA -0.001 nan 4.420 nan 0.000 0.249 45 P C -0.530 176.472 177.300 -0.496 0.000 1.686 45 P CA 0.112 62.962 63.100 -0.418 0.000 0.873 45 P CB -0.139 31.252 31.700 -0.515 0.000 1.828 46 L N 1.257 122.249 121.223 -0.384 0.000 2.260 46 L HA 0.205 4.545 4.340 0.001 0.000 0.289 46 L C 0.272 177.071 176.870 -0.118 0.000 1.057 46 L CA -0.744 53.910 54.840 -0.311 0.000 0.811 46 L CB 0.241 42.077 42.059 -0.373 0.000 1.184 46 L HN -0.003 nan 8.230 nan 0.000 0.429 47 L N 4.650 125.796 121.223 -0.128 0.000 2.615 47 L HA -0.025 4.316 4.340 0.001 0.000 0.284 47 L C 1.365 178.331 176.870 0.160 0.000 1.237 47 L CA 0.742 55.565 54.840 -0.027 0.000 0.905 47 L CB 0.185 42.153 42.059 -0.153 0.000 1.149 47 L HN 0.847 nan 8.230 nan 0.000 0.499 48 T N -3.855 110.791 114.554 0.153 0.000 3.014 48 T HA -0.054 4.296 4.350 0.001 0.000 0.250 48 T C 1.344 176.135 174.700 0.151 0.000 1.060 48 T CA 0.426 62.627 62.100 0.169 0.000 1.040 48 T CB -0.159 68.806 68.868 0.161 0.000 0.971 48 T HN 0.711 nan 8.240 nan 0.000 0.497 49 T N 0.751 115.331 114.554 0.043 0.000 3.361 49 T HA 0.276 4.626 4.350 0.001 0.000 0.251 49 T C 0.145 174.826 174.700 -0.032 0.000 1.131 49 T CA -0.366 61.666 62.100 -0.114 0.000 1.001 49 T CB -1.016 67.766 68.868 -0.142 0.000 1.003 49 T HN 0.873 nan 8.240 nan 0.000 0.558 50 K N -1.001 119.435 120.400 0.060 0.000 2.806 50 K HA 0.181 4.501 4.320 0.001 0.000 0.293 50 K C -1.489 175.148 176.600 0.062 0.000 1.135 50 K CA -0.953 55.374 56.287 0.066 0.000 0.960 50 K CB 0.496 33.012 32.500 0.025 0.000 1.374 50 K HN -0.077 nan 8.250 nan 0.000 0.400 51 K N 2.968 123.407 120.400 0.065 0.000 2.382 51 K HA 0.167 4.488 4.320 0.001 0.000 0.286 51 K C -0.882 175.769 176.600 0.086 0.000 1.062 51 K CA -0.374 55.968 56.287 0.093 0.000 1.000 51 K CB 0.607 33.144 32.500 0.063 0.000 0.954 51 K HN 0.432 nan 8.250 nan 0.000 0.470 52 V N 7.598 127.579 119.914 0.112 0.000 2.398 52 V HA 0.257 4.377 4.120 0.001 0.000 0.286 52 V C -1.960 174.140 176.094 0.011 0.000 1.026 52 V CA -1.870 60.361 62.300 -0.115 0.000 0.868 52 V CB 1.383 33.003 31.823 -0.337 0.000 0.982 52 V HN 0.794 nan 8.190 nan 0.000 0.443 53 P HA 0.061 nan 4.420 nan 0.000 0.271 53 P C 0.517 177.911 177.300 0.156 0.000 1.380 53 P CA -0.090 63.099 63.100 0.148 0.000 0.992 53 P CB 0.403 32.224 31.700 0.203 0.000 1.230 54 F N 4.617 124.543 119.950 -0.041 0.000 2.202 54 F HA -0.084 4.444 4.527 0.001 0.000 0.301 54 F C 2.165 177.955 175.800 -0.017 0.000 1.082 54 F CA 2.013 59.968 58.000 -0.076 0.000 1.313 54 F CB -0.863 38.040 39.000 -0.161 0.000 1.024 54 F HN 0.318 nan 8.300 nan 0.000 0.495 55 G N 0.763 109.523 108.800 -0.067 0.000 2.446 55 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 55 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 55 G C 1.798 176.612 174.900 -0.144 0.000 1.168 55 G CA 1.042 46.056 45.100 -0.142 0.000 0.771 55 G HN 0.415 nan 8.290 nan 0.000 0.551 56 L N -0.013 121.197 121.223 -0.021 0.000 2.187 56 L HA -0.042 4.299 4.340 0.001 0.000 0.213 56 L C 2.779 179.629 176.870 -0.033 0.000 1.100 56 L CA 0.652 55.490 54.840 -0.003 0.000 0.765 56 L CB -0.448 41.671 42.059 0.100 0.000 0.904 56 L HN 0.277 nan 8.230 nan 0.000 0.437 57 I N -0.252 120.289 120.570 -0.048 0.000 2.235 57 I HA -0.233 3.937 4.170 0.001 0.000 0.241 57 I C 2.719 178.670 176.117 -0.276 0.000 1.085 57 I CA 0.960 62.208 61.300 -0.086 0.000 1.378 57 I CB -0.314 37.661 38.000 -0.041 0.000 1.076 57 I HN 0.173 nan 8.210 nan 0.000 0.415 58 K N 1.303 121.396 120.400 -0.511 0.000 2.032 58 K HA -0.213 4.107 4.320 0.001 0.000 0.209 58 K C 2.300 178.729 176.600 -0.286 0.000 1.048 58 K CA 2.241 58.223 56.287 -0.509 0.000 0.927 58 K CB -0.126 31.924 32.500 -0.750 0.000 0.712 58 K HN 0.389 nan 8.250 nan 0.000 0.441 59 S N 0.070 115.619 115.700 -0.252 0.000 2.406 59 S HA -0.132 4.338 4.470 0.001 0.000 0.228 59 S C 1.961 176.493 174.600 -0.113 0.000 1.020 59 S CA 1.064 59.142 58.200 -0.204 0.000 0.965 59 S CB -0.055 62.978 63.200 -0.278 0.000 0.798 59 S HN 0.488 nan 8.310 nan 0.000 0.488 60 E N 0.501 120.595 120.200 -0.176 0.000 2.107 60 E HA -0.081 4.269 4.350 0.001 0.000 0.191 60 E C 1.986 178.269 176.600 -0.528 0.000 0.982 60 E CA 0.829 57.089 56.400 -0.233 0.000 0.809 60 E CB -0.157 29.426 29.700 -0.195 0.000 0.756 60 E HN 0.492 nan 8.360 nan 0.000 0.459 61 L N 0.919 121.893 121.223 -0.416 0.000 2.027 61 L HA -0.125 4.215 4.340 0.001 0.000 0.206 61 L C 2.221 178.983 176.870 -0.180 0.000 1.074 61 L CA 1.365 55.991 54.840 -0.356 0.000 0.745 61 L CB -0.297 41.650 42.059 -0.187 0.000 0.898 61 L HN 0.200 nan 8.230 nan 0.000 0.433 62 L N -2.173 118.961 121.223 -0.149 0.000 2.083 62 L HA -0.253 4.088 4.340 0.001 0.000 0.209 62 L C 2.372 178.943 176.870 -0.497 0.000 1.083 62 L CA 1.456 56.156 54.840 -0.233 0.000 0.752 62 L CB -0.832 41.133 42.059 -0.157 0.000 0.899 62 L HN 0.498 nan 8.230 nan 0.000 0.433 63 W N 1.051 122.082 121.300 -0.448 0.000 2.332 63 W HA -0.254 4.407 4.660 0.001 0.000 0.321 63 W C 2.402 178.797 176.519 -0.207 0.000 1.219 63 W CA 1.474 58.563 57.345 -0.426 0.000 1.277 63 W CB -0.510 28.893 29.460 -0.095 0.000 1.161 63 W HN 0.004 nan 8.180 nan 0.000 0.476 64 F N -0.007 119.815 119.950 -0.214 0.000 2.126 64 F HA -0.188 4.340 4.527 0.001 0.000 0.299 64 F C 2.239 177.918 175.800 -0.202 0.000 1.096 64 F CA 0.995 58.729 58.000 -0.444 0.000 1.255 64 F CB -1.887 36.752 39.000 -0.601 0.000 0.997 64 F HN -0.147 nan 8.300 nan 0.000 0.479 65 L N -0.443 120.897 121.223 0.194 0.000 2.187 65 L HA -0.210 4.131 4.340 0.001 0.000 0.213 65 L C 2.076 179.068 176.870 0.202 0.000 1.100 65 L CA 1.762 56.798 54.840 0.326 0.000 0.765 65 L CB -1.019 41.264 42.059 0.374 0.000 0.904 65 L HN 0.291 nan 8.230 nan 0.000 0.437 66 H N -1.730 117.274 119.070 -0.110 0.000 2.539 66 H HA 0.226 4.782 4.556 0.001 0.000 0.269 66 H C 1.401 176.559 175.328 -0.283 0.000 0.980 66 H CA 0.162 56.079 56.048 -0.219 0.000 1.152 66 H CB 0.142 29.728 29.762 -0.294 0.000 1.407 66 H HN 0.373 nan 8.280 nan 0.000 0.564 67 G N 1.976 110.673 108.800 -0.173 0.000 2.225 67 G HA2 -0.281 3.680 3.960 0.001 0.000 0.267 67 G HA3 -0.281 3.680 3.960 0.001 0.000 0.267 67 G C -0.280 174.428 174.900 -0.321 0.000 1.024 67 G CA 0.481 45.441 45.100 -0.233 0.000 0.784 67 G HN 0.427 nan 8.290 nan 0.000 0.507 68 D N -0.206 119.906 120.400 -0.479 0.000 2.256 68 D HA 0.513 5.154 4.640 0.001 0.000 0.250 68 D C 1.671 177.472 176.300 -0.833 0.000 1.093 68 D CA 0.580 54.253 54.000 -0.544 0.000 0.882 68 D CB 0.974 41.447 40.800 -0.545 0.000 1.185 68 D HN 0.248 nan 8.370 nan 0.000 0.437 69 T N -0.242 114.066 114.554 -0.411 0.000 3.040 69 T HA 0.133 4.484 4.350 0.001 0.000 0.266 69 T C 0.644 175.405 174.700 0.101 0.000 1.005 69 T CA -0.564 61.338 62.100 -0.330 0.000 0.906 69 T CB 0.224 68.947 68.868 -0.242 0.000 1.082 69 T HN 0.168 nan 8.240 nan 0.000 0.531 70 N N 1.432 120.285 118.700 0.255 0.000 2.422 70 N HA 0.374 5.115 4.740 0.001 0.000 0.266 70 N C 0.842 176.679 175.510 0.545 0.000 1.007 70 N CA -0.303 52.952 53.050 0.341 0.000 0.941 70 N CB 1.134 39.743 38.487 0.204 0.000 1.115 70 N HN 0.150 nan 8.380 nan 0.000 0.492 71 I N 2.908 123.705 120.570 0.378 0.000 2.399 71 I HA -0.272 3.899 4.170 0.001 0.000 0.254 71 I C 2.505 178.679 176.117 0.095 0.000 1.146 71 I CA 0.830 62.228 61.300 0.163 0.000 1.412 71 I CB -0.025 38.115 38.000 0.235 0.000 1.076 71 I HN 0.589 nan 8.210 nan 0.000 0.432 72 R N 0.445 121.036 120.500 0.153 0.000 2.154 72 R HA -0.277 4.063 4.340 0.001 0.000 0.248 72 R C 2.306 178.669 176.300 0.104 0.000 1.155 72 R CA 1.978 58.132 56.100 0.091 0.000 0.979 72 R CB -0.428 29.927 30.300 0.091 0.000 0.869 72 R HN 0.346 nan 8.270 nan 0.000 0.452 73 F N 0.948 120.944 119.950 0.077 0.000 2.146 73 F HA -0.117 4.411 4.527 0.001 0.000 0.298 73 F C 1.766 177.596 175.800 0.049 0.000 1.096 73 F CA 1.341 59.417 58.000 0.127 0.000 1.275 73 F CB -0.231 38.952 39.000 0.305 0.000 1.008 73 F HN -0.044 nan 8.300 nan 0.000 0.480 74 L N 0.001 121.091 121.223 -0.222 0.000 1.970 74 L HA -0.270 4.071 4.340 0.001 0.000 0.212 74 L C 2.530 179.220 176.870 -0.300 0.000 1.071 74 L CA 1.521 56.145 54.840 -0.360 0.000 0.751 74 L CB -1.095 40.679 42.059 -0.474 0.000 0.889 74 L HN 0.182 nan 8.230 nan 0.000 0.432 75 L N -0.562 120.503 121.223 -0.263 0.000 2.129 75 L HA -0.273 4.068 4.340 0.001 0.000 0.212 75 L C 2.617 179.321 176.870 -0.278 0.000 1.087 75 L CA 1.331 56.000 54.840 -0.285 0.000 0.757 75 L CB -0.638 41.337 42.059 -0.141 0.000 0.896 75 L HN 0.411 nan 8.230 nan 0.000 0.434 76 Q N -0.927 118.676 119.800 -0.327 0.000 2.364 76 Q HA -0.148 4.193 4.340 0.001 0.000 0.207 76 Q C 0.823 176.425 176.000 -0.664 0.000 0.970 76 Q CA 1.004 56.528 55.803 -0.465 0.000 0.888 76 Q CB 0.003 28.412 28.738 -0.548 0.000 0.951 76 Q HN 0.642 nan 8.270 nan 0.000 0.469 77 H N -0.785 118.085 119.070 -0.332 0.000 2.486 77 H HA 0.316 4.873 4.556 0.001 0.000 0.284 77 H C -0.539 174.650 175.328 -0.232 0.000 1.103 77 H CA -0.399 55.476 56.048 -0.288 0.000 1.089 77 H CB 0.427 29.960 29.762 -0.383 0.000 1.603 77 H HN 0.027 nan 8.280 nan 0.000 0.557 78 R N 0.515 120.899 120.500 -0.193 0.000 3.416 78 R HA -0.196 4.144 4.340 0.001 0.000 0.263 78 R C -0.590 175.559 176.300 -0.251 0.000 1.053 78 R CA 0.394 56.389 56.100 -0.174 0.000 0.705 78 R CB -1.881 28.407 30.300 -0.020 0.000 1.124 78 R HN 0.299 nan 8.270 nan 0.000 0.444 79 N N 0.685 119.152 118.700 -0.388 0.000 2.446 79 N HA 0.114 4.854 4.740 0.001 0.000 0.265 79 N C -0.237 175.008 175.510 -0.442 0.000 0.975 79 N CA -0.458 52.413 53.050 -0.298 0.000 0.928 79 N CB 0.697 39.058 38.487 -0.210 0.000 1.160 79 N HN 0.266 nan 8.380 nan 0.000 0.495 80 H N 4.348 123.403 119.070 -0.024 0.000 2.486 80 H HA 0.224 4.780 4.556 0.001 0.000 0.284 80 H C 1.486 176.812 175.328 -0.003 0.000 1.103 80 H CA -0.166 55.887 56.048 0.008 0.000 1.089 80 H CB 0.952 30.715 29.762 0.002 0.000 1.603 80 H HN 0.541 nan 8.280 nan 0.000 0.557 81 I N -0.548 120.022 120.570 0.001 0.000 2.248 81 I HA -0.278 3.893 4.170 0.001 0.000 0.248 81 I C 1.359 177.382 176.117 -0.156 0.000 1.107 81 I CA 1.853 63.063 61.300 -0.149 0.000 1.373 81 I CB -0.059 37.776 38.000 -0.274 0.000 1.055 81 I HN 0.302 nan 8.210 nan 0.000 0.418 82 W N 0.264 121.658 121.300 0.157 0.000 3.177 82 W HA 0.074 4.734 4.660 0.001 0.000 0.309 82 W C 1.797 178.545 176.519 0.380 0.000 1.224 82 W CA -0.411 57.154 57.345 0.367 0.000 1.718 82 W CB -0.220 29.376 29.460 0.227 0.000 1.078 82 W HN 0.005 nan 8.180 nan 0.000 0.618 83 D N 1.031 121.669 120.400 0.396 0.000 2.154 83 D HA -0.306 4.335 4.640 0.001 0.000 0.190 83 D C 1.685 178.126 176.300 0.234 0.000 1.003 83 D CA 2.086 56.283 54.000 0.327 0.000 0.849 83 D CB -0.566 40.390 40.800 0.260 0.000 0.942 83 D HN 0.185 nan 8.370 nan 0.000 0.446 84 E N -0.534 119.718 120.200 0.088 0.000 2.136 84 E HA -0.219 4.131 4.350 0.001 0.000 0.202 84 E C 1.956 178.540 176.600 -0.028 0.000 1.019 84 E CA 1.771 58.119 56.400 -0.086 0.000 0.819 84 E CB -0.286 29.140 29.700 -0.457 0.000 0.739 84 E HN 0.506 nan 8.360 nan 0.000 0.458 85 W N -0.175 121.312 121.300 0.311 0.000 2.418 85 W HA 0.116 4.777 4.660 0.001 0.000 0.292 85 W C 2.406 179.080 176.519 0.258 0.000 1.213 85 W CA 0.633 58.165 57.345 0.311 0.000 1.283 85 W CB -0.602 29.089 29.460 0.384 0.000 1.119 85 W HN 0.122 nan 8.180 nan 0.000 0.542 86 A N 0.378 123.477 122.820 0.465 0.000 1.841 86 A HA -0.177 4.144 4.320 0.001 0.000 0.214 86 A C 1.834 179.465 177.584 0.080 0.000 1.195 86 A CA 1.455 53.718 52.037 0.376 0.000 0.611 86 A CB -1.416 17.922 19.000 0.563 0.000 0.835 86 A HN 0.288 nan 8.150 nan 0.000 0.443 87 F N 1.854 121.516 119.950 -0.481 0.000 2.063 87 F HA -0.331 4.197 4.527 0.001 0.000 0.298 87 F C 2.546 178.095 175.800 -0.417 0.000 1.109 87 F CA 2.621 60.147 58.000 -0.790 0.000 1.212 87 F CB -0.326 38.313 39.000 -0.602 0.000 0.973 87 F HN 0.548 nan 8.300 nan 0.000 0.480 88 E N 0.055 120.233 120.200 -0.037 0.000 2.130 88 E HA -0.277 4.074 4.350 0.001 0.000 0.196 88 E C 2.058 178.541 176.600 -0.196 0.000 0.998 88 E CA 1.645 57.918 56.400 -0.213 0.000 0.806 88 E CB -0.664 29.092 29.700 0.093 0.000 0.738 88 E HN 0.499 nan 8.360 nan 0.000 0.459 89 K N 0.624 121.013 120.400 -0.018 0.000 2.025 89 K HA -0.140 4.181 4.320 0.001 0.000 0.207 89 K C 2.020 178.623 176.600 0.003 0.000 1.049 89 K CA 1.569 57.894 56.287 0.062 0.000 0.933 89 K CB -0.452 32.176 32.500 0.214 0.000 0.714 89 K HN 0.404 nan 8.250 nan 0.000 0.438 90 W N 1.686 122.816 121.300 -0.284 0.000 2.338 90 W HA -0.251 4.410 4.660 0.001 0.000 0.304 90 W C 1.488 177.617 176.519 -0.649 0.000 1.212 90 W CA 1.081 58.111 57.345 -0.524 0.000 1.264 90 W CB -0.197 28.952 29.460 -0.519 0.000 1.142 90 W HN -0.160 nan 8.180 nan 0.000 0.512 91 V N 2.477 121.733 119.914 -1.096 0.000 2.295 91 V HA -0.308 3.813 4.120 0.001 0.000 0.246 91 V C 1.843 177.549 176.094 -0.648 0.000 1.049 91 V CA 2.723 64.228 62.300 -1.326 0.000 1.024 91 V CB -0.729 30.356 31.823 -1.230 0.000 0.648 91 V HN 0.133 nan 8.190 nan 0.000 0.447 92 K N 1.385 121.548 120.400 -0.396 0.000 2.745 92 K HA 0.176 4.496 4.320 0.001 0.000 0.223 92 K C 0.288 176.804 176.600 -0.140 0.000 1.057 92 K CA 0.120 56.286 56.287 -0.200 0.000 1.217 92 K CB -0.443 31.985 32.500 -0.121 0.000 0.993 92 K HN 0.521 nan 8.250 nan 0.000 0.478 93 S N -0.993 114.585 115.700 -0.203 0.000 2.681 93 S HA 0.310 4.780 4.470 0.001 0.000 0.299 93 S C 0.278 174.808 174.600 -0.117 0.000 1.113 93 S CA -0.836 57.312 58.200 -0.086 0.000 1.013 93 S CB 1.401 64.630 63.200 0.048 0.000 1.076 93 S HN 0.097 nan 8.310 nan 0.000 0.534 94 D N 0.928 121.319 120.400 -0.016 0.000 2.178 94 D HA -0.101 4.540 4.640 0.001 0.000 0.201 94 D C 1.250 177.519 176.300 -0.053 0.000 0.980 94 D CA 1.316 55.319 54.000 0.005 0.000 0.842 94 D CB -0.089 40.752 40.800 0.069 0.000 0.948 94 D HN 0.762 nan 8.370 nan 0.000 0.472 95 E N -0.487 119.667 120.200 -0.077 0.000 2.511 95 E HA -0.108 4.243 4.350 0.001 0.000 0.196 95 E C 0.124 176.244 176.600 -0.800 0.000 1.066 95 E CA -0.142 56.149 56.400 -0.181 0.000 0.871 95 E CB 0.054 29.959 29.700 0.342 0.000 0.863 95 E HN 0.230 nan 8.360 nan 0.000 0.520 96 Y N 1.973 121.605 120.300 -1.114 0.000 2.436 96 Y HA 0.058 4.609 4.550 0.001 0.000 0.343 96 Y C -0.668 174.770 175.900 -0.771 0.000 1.008 96 Y CA -0.846 56.503 58.100 -1.252 0.000 1.241 96 Y CB 0.163 37.850 38.460 -1.289 0.000 1.153 96 Y HN -0.014 nan 8.280 nan 0.000 0.521 97 H N 5.089 123.780 119.070 -0.631 0.000 2.953 97 H HA 0.643 5.199 4.556 0.001 0.000 0.290 97 H C 0.180 175.124 175.328 -0.639 0.000 1.113 97 H CA -0.401 55.326 56.048 -0.534 0.000 1.454 97 H CB 0.834 30.469 29.762 -0.211 0.000 1.525 97 H HN 0.872 nan 8.280 nan 0.000 0.505 98 G N 2.067 110.353 108.800 -0.857 0.000 2.340 98 G HA2 0.246 4.206 3.960 0.001 0.000 0.299 98 G HA3 0.246 4.206 3.960 0.001 0.000 0.299 98 G C -2.894 171.777 174.900 -0.382 0.000 1.291 98 G CA -1.121 43.672 45.100 -0.511 0.000 0.841 98 G HN 0.164 nan 8.290 nan 0.000 0.500 99 P HA 0.086 nan 4.420 nan 0.000 0.264 99 P C 0.461 177.835 177.300 0.125 0.000 1.173 99 P CA 0.471 63.600 63.100 0.049 0.000 0.761 99 P CB 0.640 32.393 31.700 0.088 0.000 0.794 100 D N 3.203 123.681 120.400 0.128 0.000 2.157 100 D HA -0.246 4.395 4.640 0.001 0.000 0.191 100 D C 1.061 177.488 176.300 0.211 0.000 1.004 100 D CA 1.596 55.685 54.000 0.148 0.000 0.854 100 D CB -0.206 40.674 40.800 0.133 0.000 0.936 100 D HN 0.247 nan 8.370 nan 0.000 0.446 101 M N -1.044 118.750 119.600 0.324 0.000 2.811 101 M HA -0.208 4.273 4.480 0.001 0.000 0.164 101 M C -0.175 176.289 176.300 0.273 0.000 0.665 101 M CA 0.966 56.477 55.300 0.350 0.000 0.594 101 M CB -3.181 29.449 32.600 0.051 0.000 2.167 101 M HN 0.051 nan 8.290 nan 0.000 0.367 102 T N 1.300 115.975 114.554 0.203 0.000 2.888 102 T HA 0.162 4.512 4.350 0.001 0.000 0.301 102 T C 1.034 175.871 174.700 0.228 0.000 1.001 102 T CA 0.324 62.510 62.100 0.143 0.000 1.147 102 T CB 1.000 69.911 68.868 0.072 0.000 0.931 102 T HN 0.354 nan 8.240 nan 0.000 0.541 103 D N 0.804 121.379 120.400 0.291 0.000 3.039 103 D HA -0.215 4.425 4.640 0.001 0.000 0.222 103 D C 1.025 177.577 176.300 0.420 0.000 1.179 103 D CA 0.955 55.119 54.000 0.273 0.000 0.880 103 D CB -1.053 39.755 40.800 0.013 0.000 1.115 103 D HN 0.610 nan 8.370 nan 0.000 0.416 104 F N -0.763 119.354 119.950 0.278 0.000 2.094 104 F HA -0.268 4.259 4.527 0.001 0.000 0.296 104 F C 2.210 178.275 175.800 0.440 0.000 1.070 104 F CA 2.158 60.494 58.000 0.560 0.000 1.255 104 F CB -1.746 37.659 39.000 0.674 0.000 1.000 104 F HN 0.032 nan 8.300 nan 0.000 0.490 105 G N -0.478 108.104 108.800 -0.364 0.000 2.446 105 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 105 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 105 G C 1.270 176.085 174.900 -0.141 0.000 1.168 105 G CA 1.327 46.198 45.100 -0.383 0.000 0.771 105 G HN 0.551 nan 8.290 nan 0.000 0.551 106 H N 0.058 119.039 119.070 -0.148 0.000 2.284 106 H HA 0.148 4.705 4.556 0.001 0.000 0.304 106 H C 2.832 178.070 175.328 -0.151 0.000 1.069 106 H CA 1.212 57.189 56.048 -0.119 0.000 1.327 106 H CB -0.216 29.502 29.762 -0.073 0.000 1.387 106 H HN 0.197 nan 8.280 nan 0.000 0.498 107 R N 0.279 120.736 120.500 -0.071 0.000 2.117 107 R HA -0.164 4.176 4.340 0.001 0.000 0.243 107 R C 2.468 178.586 176.300 -0.304 0.000 1.143 107 R CA 1.793 57.649 56.100 -0.407 0.000 0.968 107 R CB -0.283 29.413 30.300 -1.007 0.000 0.863 107 R HN 0.451 nan 8.270 nan 0.000 0.444 108 S N 0.207 115.924 115.700 0.028 0.000 2.387 108 S HA -0.098 4.372 4.470 0.001 0.000 0.226 108 S C 1.826 176.406 174.600 -0.034 0.000 1.026 108 S CA 0.551 58.856 58.200 0.175 0.000 0.972 108 S CB -0.004 63.109 63.200 -0.144 0.000 0.814 108 S HN 0.207 nan 8.310 nan 0.000 0.477 109 Q N 0.785 120.523 119.800 -0.103 0.000 2.436 109 Q HA 0.166 4.506 4.340 0.001 0.000 0.209 109 Q C 1.640 177.590 176.000 -0.083 0.000 0.965 109 Q CA 0.845 56.578 55.803 -0.116 0.000 0.910 109 Q CB 0.003 28.636 28.738 -0.175 0.000 0.980 109 Q HN 0.690 nan 8.270 nan 0.000 0.491 110 K N -0.203 120.154 120.400 -0.072 0.000 2.412 110 K HA 0.007 4.327 4.320 0.001 0.000 0.202 110 K C -0.530 176.046 176.600 -0.041 0.000 1.102 110 K CA 0.082 56.332 56.287 -0.061 0.000 1.027 110 K CB 0.800 33.256 32.500 -0.072 0.000 0.931 110 K HN -0.105 nan 8.250 nan 0.000 0.557 111 D N 0.179 120.570 120.400 -0.016 0.000 2.757 111 D HA 0.173 4.813 4.640 0.001 0.000 0.249 111 D C -1.964 174.382 176.300 0.077 0.000 1.168 111 D CA -2.389 51.630 54.000 0.031 0.000 0.870 111 D CB 2.106 42.928 40.800 0.036 0.000 1.411 111 D HN -0.166 nan 8.370 nan 0.000 0.525 112 P HA -0.138 nan 4.420 nan 0.000 0.214 112 P C 0.822 178.156 177.300 0.056 0.000 1.162 112 P CA 1.168 64.295 63.100 0.045 0.000 0.879 112 P CB 0.720 32.439 31.700 0.032 0.000 0.786 113 E N -0.682 119.561 120.200 0.072 0.000 2.031 113 E HA -0.158 4.192 4.350 0.001 0.000 0.193 113 E C 1.952 178.601 176.600 0.081 0.000 0.994 113 E CA 0.960 57.401 56.400 0.068 0.000 0.800 113 E CB -1.109 28.636 29.700 0.075 0.000 0.752 113 E HN 0.137 nan 8.360 nan 0.000 0.447 114 F N 1.198 121.143 119.950 -0.009 0.000 2.063 114 F HA -0.321 4.207 4.527 0.001 0.000 0.298 114 F C 2.165 177.933 175.800 -0.053 0.000 1.109 114 F CA 1.798 59.800 58.000 0.004 0.000 1.212 114 F CB -0.592 38.420 39.000 0.020 0.000 0.973 114 F HN 0.043 nan 8.300 nan 0.000 0.480 115 A N 0.236 123.075 122.820 0.032 0.000 1.927 115 A HA -0.213 4.108 4.320 0.001 0.000 0.220 115 A C 2.376 179.582 177.584 -0.631 0.000 1.185 115 A CA 2.273 54.120 52.037 -0.317 0.000 0.639 115 A CB -1.656 17.262 19.000 -0.136 0.000 0.820 115 A HN 0.579 nan 8.150 nan 0.000 0.451 116 A N -0.915 121.755 122.820 -0.250 0.000 1.969 116 A HA 0.092 4.413 4.320 0.001 0.000 0.218 116 A C 2.195 179.699 177.584 -0.134 0.000 1.169 116 A CA 1.599 53.558 52.037 -0.131 0.000 0.635 116 A CB -0.704 18.287 19.000 -0.015 0.000 0.810 116 A HN 0.401 nan 8.150 nan 0.000 0.445 117 V N -1.393 118.415 119.914 -0.178 0.000 2.358 117 V HA -0.244 3.876 4.120 0.001 0.000 0.246 117 V C 2.307 178.297 176.094 -0.174 0.000 1.047 117 V CA 1.924 64.130 62.300 -0.157 0.000 1.035 117 V CB -1.056 30.645 31.823 -0.204 0.000 0.658 117 V HN 0.704 nan 8.190 nan 0.000 0.452 118 Y N 1.375 121.362 120.300 -0.521 0.000 2.097 118 Y HA -0.282 4.269 4.550 0.001 0.000 0.282 118 Y C 2.734 178.499 175.900 -0.224 0.000 1.152 118 Y CA 2.155 59.993 58.100 -0.438 0.000 1.136 118 Y CB -0.506 37.611 38.460 -0.571 0.000 0.975 118 Y HN 0.397 nan 8.280 nan 0.000 0.498 119 H N -0.602 118.597 119.070 0.215 0.000 2.545 119 H HA -0.046 4.510 4.556 0.001 0.000 0.282 119 H C 1.935 177.286 175.328 0.039 0.000 1.020 119 H CA 1.381 57.498 56.048 0.114 0.000 1.243 119 H CB -0.201 29.602 29.762 0.068 0.000 1.377 119 H HN 0.441 nan 8.280 nan 0.000 0.581 120 E N 0.745 121.009 120.200 0.107 0.000 2.086 120 E HA -0.068 4.282 4.350 0.001 0.000 0.190 120 E C 2.044 178.710 176.600 0.111 0.000 0.975 120 E CA 0.526 56.979 56.400 0.088 0.000 0.813 120 E CB 0.298 30.032 29.700 0.056 0.000 0.768 120 E HN 0.210 nan 8.360 nan 0.000 0.457 121 E N -0.104 120.166 120.200 0.117 0.000 2.072 121 E HA -0.163 4.188 4.350 0.001 0.000 0.191 121 E C 1.959 178.767 176.600 0.346 0.000 0.985 121 E CA 1.043 57.586 56.400 0.239 0.000 0.801 121 E CB -0.261 29.605 29.700 0.278 0.000 0.750 121 E HN 0.275 nan 8.360 nan 0.000 0.452 122 M N 0.402 120.071 119.600 0.115 0.000 2.374 122 M HA -0.006 4.474 4.480 0.001 0.000 0.264 122 M C 1.850 178.252 176.300 0.169 0.000 1.067 122 M CA 1.182 56.480 55.300 -0.003 0.000 1.103 122 M CB -0.003 32.329 32.600 -0.446 0.000 1.402 122 M HN 0.045 nan 8.290 nan 0.000 0.444 123 A N -0.160 122.742 122.820 0.137 0.000 1.930 123 A HA -0.095 4.225 4.320 0.001 0.000 0.215 123 A C 2.125 179.789 177.584 0.133 0.000 1.176 123 A CA 1.377 53.484 52.037 0.117 0.000 0.632 123 A CB -0.436 18.615 19.000 0.085 0.000 0.819 123 A HN 0.522 nan 8.150 nan 0.000 0.445 124 K N -1.283 119.208 120.400 0.152 0.000 2.002 124 K HA -0.121 4.199 4.320 0.001 0.000 0.209 124 K C 1.819 178.461 176.600 0.070 0.000 1.048 124 K CA 1.596 57.944 56.287 0.101 0.000 0.930 124 K CB -0.435 32.144 32.500 0.132 0.000 0.714 124 K HN 0.463 nan 8.250 nan 0.000 0.438 125 F N 2.972 122.936 119.950 0.023 0.000 2.065 125 F HA -0.285 4.242 4.527 0.001 0.000 0.298 125 F C 1.559 177.388 175.800 0.048 0.000 1.112 125 F CA 1.889 59.873 58.000 -0.028 0.000 1.212 125 F CB -0.222 38.884 39.000 0.176 0.000 0.975 125 F HN 0.050 nan 8.300 nan 0.000 0.476 126 D N -0.153 120.408 120.400 0.269 0.000 2.263 126 D HA -0.168 4.473 4.640 0.001 0.000 0.208 126 D C 1.739 178.055 176.300 0.025 0.000 0.971 126 D CA 1.497 55.595 54.000 0.163 0.000 0.867 126 D CB -0.440 40.509 40.800 0.247 0.000 0.929 126 D HN 0.414 nan 8.370 nan 0.000 0.492 127 D N -0.655 119.758 120.400 0.022 0.000 2.213 127 D HA 0.010 4.650 4.640 0.001 0.000 0.205 127 D C 1.908 178.237 176.300 0.048 0.000 0.961 127 D CA 0.484 54.536 54.000 0.086 0.000 0.853 127 D CB 0.323 41.176 40.800 0.088 0.000 0.967 127 D HN -0.093 nan 8.370 nan 0.000 0.496 128 R N 0.027 120.406 120.500 -0.202 0.000 2.073 128 R HA -0.007 4.333 4.340 0.001 0.000 0.229 128 R C 2.239 178.460 176.300 -0.131 0.000 1.120 128 R CA 0.570 56.441 56.100 -0.383 0.000 0.967 128 R CB -0.712 28.881 30.300 -1.177 0.000 0.862 128 R HN 0.188 nan 8.270 nan 0.000 0.436 129 V N 1.627 121.463 119.914 -0.130 0.000 2.490 129 V HA -0.196 3.924 4.120 0.001 0.000 0.250 129 V C 2.420 178.462 176.094 -0.087 0.000 1.061 129 V CA 1.376 63.635 62.300 -0.067 0.000 1.064 129 V CB -0.397 31.298 31.823 -0.213 0.000 0.670 129 V HN 0.231 nan 8.190 nan 0.000 0.461 130 L N -1.136 119.982 121.223 -0.175 0.000 2.109 130 L HA -0.080 4.261 4.340 0.001 0.000 0.207 130 L C 2.465 179.044 176.870 -0.485 0.000 1.086 130 L CA 1.265 55.890 54.840 -0.357 0.000 0.760 130 L CB -0.351 41.384 42.059 -0.540 0.000 0.910 130 L HN 0.474 nan 8.230 nan 0.000 0.437 131 H N -2.856 116.189 119.070 -0.042 0.000 2.545 131 H HA 0.108 4.665 4.556 0.001 0.000 0.283 131 H C 0.219 175.534 175.328 -0.023 0.000 0.997 131 H CA -0.069 55.958 56.048 -0.036 0.000 1.269 131 H CB 0.517 30.247 29.762 -0.053 0.000 1.451 131 H HN 0.083 nan 8.280 nan 0.000 0.508 132 D N 2.647 123.094 120.400 0.078 0.000 2.422 132 D HA 0.001 4.642 4.640 0.001 0.000 0.227 132 D C 0.548 176.905 176.300 0.096 0.000 1.190 132 D CA -0.129 53.916 54.000 0.075 0.000 0.905 132 D CB 0.447 41.274 40.800 0.046 0.000 1.034 132 D HN 0.187 nan 8.370 nan 0.000 0.507 133 D N 2.765 123.203 120.400 0.064 0.000 2.158 133 D HA -0.215 4.426 4.640 0.001 0.000 0.197 133 D C 1.499 177.826 176.300 0.045 0.000 0.995 133 D CA 1.097 55.125 54.000 0.046 0.000 0.846 133 D CB 0.329 41.149 40.800 0.034 0.000 0.941 133 D HN 0.519 nan 8.370 nan 0.000 0.456 134 A N 0.512 123.371 122.820 0.064 0.000 1.970 134 A HA -0.090 4.230 4.320 0.001 0.000 0.216 134 A C 1.936 179.554 177.584 0.056 0.000 1.170 134 A CA 0.475 52.540 52.037 0.048 0.000 0.645 134 A CB -0.666 18.372 19.000 0.063 0.000 0.816 134 A HN 0.171 nan 8.150 nan 0.000 0.447 135 F N 0.948 120.883 119.950 -0.025 0.000 2.113 135 F HA 0.013 4.540 4.527 0.001 0.000 0.297 135 F C 2.563 178.341 175.800 -0.036 0.000 1.103 135 F CA 1.045 59.043 58.000 -0.003 0.000 1.248 135 F CB -0.457 38.497 39.000 -0.077 0.000 0.999 135 F HN 0.248 nan 8.300 nan 0.000 0.475 136 A N 0.545 123.399 122.820 0.057 0.000 1.873 136 A HA -0.194 4.126 4.320 0.001 0.000 0.218 136 A C 2.386 179.923 177.584 -0.078 0.000 1.193 136 A CA 2.201 54.222 52.037 -0.026 0.000 0.629 136 A CB -1.680 17.331 19.000 0.017 0.000 0.826 136 A HN 0.499 nan 8.150 nan 0.000 0.447 137 A N -1.149 121.630 122.820 -0.069 0.000 2.019 137 A HA -0.113 4.208 4.320 0.001 0.000 0.219 137 A C 2.035 179.511 177.584 -0.181 0.000 1.164 137 A CA 2.349 54.333 52.037 -0.089 0.000 0.644 137 A CB -0.264 18.701 19.000 -0.059 0.000 0.805 137 A HN 0.444 nan 8.150 nan 0.000 0.449 138 K N -2.451 117.753 120.400 -0.326 0.000 2.335 138 K HA 0.174 4.494 4.320 0.001 0.000 0.195 138 K C 0.711 176.810 176.600 -0.835 0.000 1.058 138 K CA 0.882 56.813 56.287 -0.594 0.000 0.988 138 K CB -0.096 31.956 32.500 -0.746 0.000 0.880 138 K HN 0.454 nan 8.250 nan 0.000 0.513 139 Y N -2.189 117.904 120.300 -0.345 0.000 2.452 139 Y HA 0.365 4.915 4.550 0.001 0.000 0.262 139 Y C 1.844 177.736 175.900 -0.012 0.000 1.089 139 Y CA 0.199 58.147 58.100 -0.252 0.000 1.262 139 Y CB 0.274 38.346 38.460 -0.646 0.000 1.236 139 Y HN 0.078 nan 8.280 nan 0.000 0.512 140 G N -0.725 108.098 108.800 0.039 0.000 2.551 140 G HA2 -0.121 3.839 3.960 0.001 0.000 0.216 140 G HA3 -0.121 3.839 3.960 0.001 0.000 0.216 140 G C 0.242 175.243 174.900 0.169 0.000 1.137 140 G CA 0.211 45.402 45.100 0.151 0.000 0.798 140 G HN 0.108 nan 8.290 nan 0.000 0.536 141 D N 0.583 121.029 120.400 0.078 0.000 2.338 141 D HA 0.176 4.816 4.640 0.001 0.000 0.255 141 D C 1.419 177.756 176.300 0.062 0.000 1.237 141 D CA -0.192 53.841 54.000 0.056 0.000 0.883 141 D CB 1.161 41.951 40.800 -0.017 0.000 1.087 141 D HN 0.038 nan 8.370 nan 0.000 0.485 142 L N 3.356 124.625 121.223 0.076 0.000 2.313 142 L HA 0.100 4.440 4.340 0.001 0.000 0.214 142 L C 2.121 178.959 176.870 -0.054 0.000 1.119 142 L CA 0.734 55.602 54.840 0.048 0.000 0.809 142 L CB -0.295 41.792 42.059 0.047 0.000 0.933 142 L HN 0.759 nan 8.230 nan 0.000 0.449 143 G N 0.482 109.221 108.800 -0.102 0.000 5.356 143 G HA2 -0.328 3.633 3.960 0.001 0.000 0.309 143 G HA3 -0.328 3.633 3.960 0.001 0.000 0.309 143 G C 0.362 175.134 174.900 -0.213 0.000 1.451 143 G CA 0.138 45.151 45.100 -0.145 0.000 0.978 143 G HN 0.128 nan 8.290 nan 0.000 0.771 144 L N 1.348 122.431 121.223 -0.234 0.000 2.556 144 L HA 0.687 5.027 4.340 0.001 0.000 0.245 144 L C 0.286 176.907 176.870 -0.416 0.000 1.174 144 L CA -0.502 54.153 54.840 -0.309 0.000 1.117 144 L CB 0.961 42.847 42.059 -0.289 0.000 1.409 144 L HN 0.341 nan 8.230 nan 0.000 0.411 145 V N 0.245 119.848 119.914 -0.518 0.000 3.046 145 V HA 0.293 4.413 4.120 0.001 0.000 0.316 145 V C 0.815 176.409 176.094 -0.834 0.000 1.104 145 V CA -0.330 61.515 62.300 -0.758 0.000 1.006 145 V CB 2.136 33.474 31.823 -0.810 0.000 1.058 145 V HN 0.455 nan 8.190 nan 0.000 0.440 146 Y N 3.186 122.961 120.300 -0.877 0.000 2.038 146 Y HA -0.278 4.273 4.550 0.001 0.000 0.266 146 Y C 2.397 177.606 175.900 -1.151 0.000 1.220 146 Y CA 2.673 60.068 58.100 -1.176 0.000 1.107 146 Y CB -1.318 35.956 38.460 -1.976 0.000 0.932 146 Y HN 0.780 nan 8.280 nan 0.000 0.500 147 G N -1.862 106.359 108.800 -0.965 0.000 2.516 147 G HA2 -0.275 3.686 3.960 0.001 0.000 0.221 147 G HA3 -0.275 3.686 3.960 0.001 0.000 0.221 147 G C 1.855 176.562 174.900 -0.322 0.000 1.107 147 G CA 1.353 46.113 45.100 -0.565 0.000 0.747 147 G HN 0.473 nan 8.290 nan 0.000 0.567 148 S N -0.535 114.954 115.700 -0.352 0.000 2.412 148 S HA -0.012 4.459 4.470 0.001 0.000 0.223 148 S C 2.330 176.892 174.600 -0.062 0.000 1.048 148 S CA 1.094 59.170 58.200 -0.206 0.000 0.954 148 S CB -0.132 62.915 63.200 -0.255 0.000 0.840 148 S HN 0.420 nan 8.310 nan 0.000 0.503 149 Q N -0.342 119.426 119.800 -0.054 0.000 2.167 149 Q HA -0.028 4.312 4.340 0.001 0.000 0.202 149 Q C 1.588 177.914 176.000 0.543 0.000 0.970 149 Q CA 1.661 57.586 55.803 0.203 0.000 0.855 149 Q CB -0.153 28.712 28.738 0.211 0.000 0.911 149 Q HN 0.624 nan 8.270 nan 0.000 0.438 150 W N 0.420 121.813 121.300 0.155 0.000 2.441 150 W HA 0.018 4.678 4.660 0.001 0.000 0.302 150 W C 1.458 178.036 176.519 0.097 0.000 1.191 150 W CA 0.663 58.111 57.345 0.170 0.000 1.327 150 W CB -0.032 29.530 29.460 0.170 0.000 1.128 150 W HN 0.011 nan 8.180 nan 0.000 0.522 151 R N -0.577 120.077 120.500 0.256 0.000 2.509 151 R HA 0.467 4.807 4.340 0.001 0.000 0.300 151 R C 0.219 176.525 176.300 0.010 0.000 0.985 151 R CA 0.495 56.640 56.100 0.076 0.000 1.092 151 R CB 0.490 30.763 30.300 -0.046 0.000 1.237 151 R HN -0.002 nan 8.270 nan 0.000 0.546 152 A N 0.322 123.170 122.820 0.047 0.000 3.241 152 A HA 0.048 4.369 4.320 0.001 0.000 0.198 152 A C -0.964 176.603 177.584 -0.028 0.000 1.003 152 A CA -0.631 51.376 52.037 -0.049 0.000 1.134 152 A CB -0.168 18.764 19.000 -0.114 0.000 1.289 152 A HN 0.373 nan 8.150 nan 0.000 0.623 153 W N 3.248 124.501 121.300 -0.078 0.000 2.607 153 W HA 0.082 4.743 4.660 0.001 0.000 0.336 153 W C -0.635 175.834 176.519 -0.084 0.000 1.439 153 W CA 1.041 58.367 57.345 -0.032 0.000 1.346 153 W CB -0.009 29.451 29.460 -0.000 0.000 1.425 153 W HN 0.448 nan 8.180 nan 0.000 0.565 154 H N 4.534 123.524 119.070 -0.132 0.000 2.899 154 H HA 0.013 4.569 4.556 0.001 0.000 0.303 154 H C 0.957 176.315 175.328 0.050 0.000 1.042 154 H CA 0.805 56.819 56.048 -0.056 0.000 1.479 154 H CB 0.829 30.508 29.762 -0.138 0.000 1.493 154 H HN 0.257 nan 8.280 nan 0.000 0.534 155 T N -0.030 114.630 114.554 0.176 0.000 2.824 155 T HA 0.094 4.444 4.350 0.001 0.000 0.277 155 T C 1.438 176.212 174.700 0.123 0.000 0.975 155 T CA -0.857 61.350 62.100 0.179 0.000 0.966 155 T CB 0.907 69.847 68.868 0.119 0.000 1.054 155 T HN 0.407 nan 8.240 nan 0.000 0.533 156 S N -0.197 115.564 115.700 0.102 0.000 2.555 156 S HA 0.034 4.504 4.470 0.001 0.000 0.230 156 S C 1.562 176.192 174.600 0.050 0.000 0.978 156 S CA 0.196 58.436 58.200 0.067 0.000 0.934 156 S CB -0.243 62.993 63.200 0.059 0.000 0.766 156 S HN 0.646 nan 8.310 nan 0.000 0.533 157 K N 0.785 121.217 120.400 0.054 0.000 2.387 157 K HA 0.130 4.450 4.320 0.001 0.000 0.198 157 K C 1.173 177.800 176.600 0.046 0.000 1.022 157 K CA 0.491 56.802 56.287 0.040 0.000 1.128 157 K CB -0.189 32.331 32.500 0.032 0.000 0.853 157 K HN 0.392 nan 8.250 nan 0.000 0.523 158 G N 1.558 110.399 108.800 0.068 0.000 2.212 158 G HA2 -0.278 3.682 3.960 0.001 0.000 0.266 158 G HA3 -0.278 3.682 3.960 0.001 0.000 0.266 158 G C 0.248 175.219 174.900 0.119 0.000 0.978 158 G CA 0.645 45.804 45.100 0.099 0.000 0.632 158 G HN 0.494 nan 8.290 nan 0.000 0.537 159 D N -0.053 120.382 120.400 0.059 0.000 2.314 159 D HA 0.585 5.226 4.640 0.001 0.000 0.252 159 D C 0.353 176.597 176.300 -0.094 0.000 1.295 159 D CA 0.943 54.943 54.000 0.000 0.000 0.995 159 D CB 0.600 41.403 40.800 0.005 0.000 1.125 159 D HN 0.069 nan 8.370 nan 0.000 0.537 160 T N 0.315 114.788 114.554 -0.134 0.000 3.071 160 T HA 0.443 4.793 4.350 0.001 0.000 0.311 160 T C -0.513 174.140 174.700 -0.078 0.000 1.042 160 T CA -0.504 61.460 62.100 -0.227 0.000 1.028 160 T CB 0.589 69.206 68.868 -0.418 0.000 1.068 160 T HN 0.148 nan 8.240 nan 0.000 0.451 161 I N 2.653 123.230 120.570 0.011 0.000 2.359 161 I HA 0.319 4.490 4.170 0.001 0.000 0.294 161 I C 0.114 176.261 176.117 0.050 0.000 0.987 161 I CA -0.607 60.717 61.300 0.040 0.000 1.225 161 I CB 1.455 39.494 38.000 0.065 0.000 1.366 161 I HN 0.517 nan 8.210 nan 0.000 0.466 162 D N 5.673 126.082 120.400 0.016 0.000 2.943 162 D HA 0.078 4.719 4.640 0.001 0.000 0.249 162 D C 1.209 177.532 176.300 0.038 0.000 1.231 162 D CA 0.023 54.036 54.000 0.021 0.000 0.979 162 D CB 0.336 41.130 40.800 -0.010 0.000 1.053 162 D HN 0.470 nan 8.370 nan 0.000 0.504 163 Q N 0.632 120.462 119.800 0.050 0.000 2.124 163 Q HA -0.245 4.095 4.340 0.001 0.000 0.215 163 Q C 1.784 177.783 176.000 -0.001 0.000 1.015 163 Q CA 1.405 57.206 55.803 -0.003 0.000 0.890 163 Q CB -0.008 28.730 28.738 -0.001 0.000 0.966 163 Q HN 0.498 nan 8.270 nan 0.000 0.412 164 L N -0.339 120.926 121.223 0.068 0.000 1.976 164 L HA -0.147 4.194 4.340 0.001 0.000 0.209 164 L C 2.298 179.260 176.870 0.153 0.000 1.071 164 L CA 2.145 57.052 54.840 0.111 0.000 0.746 164 L CB -1.331 40.877 42.059 0.248 0.000 0.890 164 L HN 0.415 nan 8.230 nan 0.000 0.432 165 G N -0.794 108.154 108.800 0.247 0.000 2.475 165 G HA2 -0.313 3.648 3.960 0.001 0.000 0.220 165 G HA3 -0.313 3.648 3.960 0.001 0.000 0.220 165 G C 1.100 176.045 174.900 0.075 0.000 1.125 165 G CA 0.990 46.253 45.100 0.273 0.000 0.755 165 G HN 0.404 nan 8.290 nan 0.000 0.565 166 D N -0.031 120.382 120.400 0.022 0.000 2.097 166 D HA -0.099 4.541 4.640 0.001 0.000 0.197 166 D C 2.959 179.211 176.300 -0.081 0.000 0.984 166 D CA 1.533 55.513 54.000 -0.033 0.000 0.826 166 D CB -0.502 40.274 40.800 -0.040 0.000 0.973 166 D HN 0.316 nan 8.370 nan 0.000 0.460 167 V N -0.482 119.370 119.914 -0.103 0.000 2.515 167 V HA -0.139 3.981 4.120 0.001 0.000 0.250 167 V C 2.225 178.167 176.094 -0.254 0.000 1.058 167 V CA 1.101 63.298 62.300 -0.173 0.000 1.064 167 V CB -0.851 30.858 31.823 -0.190 0.000 0.675 167 V HN 0.137 nan 8.190 nan 0.000 0.461 168 I N 0.268 120.695 120.570 -0.238 0.000 2.454 168 I HA -0.157 4.014 4.170 0.001 0.000 0.254 168 I C 2.660 178.647 176.117 -0.217 0.000 1.156 168 I CA 1.807 62.940 61.300 -0.278 0.000 1.433 168 I CB -0.308 37.551 38.000 -0.236 0.000 1.082 168 I HN 0.372 nan 8.210 nan 0.000 0.432 169 E N 0.518 120.619 120.200 -0.164 0.000 2.076 169 E HA -0.161 4.190 4.350 0.001 0.000 0.190 169 E C 2.193 178.669 176.600 -0.207 0.000 0.979 169 E CA 0.948 57.253 56.400 -0.158 0.000 0.807 169 E CB 0.028 29.659 29.700 -0.114 0.000 0.761 169 E HN 0.280 nan 8.360 nan 0.000 0.454 170 Q N -0.106 119.573 119.800 -0.202 0.000 2.167 170 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 170 Q C 2.280 178.147 176.000 -0.222 0.000 0.970 170 Q CA 0.864 56.535 55.803 -0.219 0.000 0.855 170 Q CB -0.065 28.600 28.738 -0.122 0.000 0.911 170 Q HN 0.426 nan 8.270 nan 0.000 0.438 171 I N 0.422 120.850 120.570 -0.236 0.000 2.394 171 I HA -0.256 3.914 4.170 0.001 0.000 0.251 171 I C 1.672 177.651 176.117 -0.230 0.000 1.136 171 I CA 1.155 62.308 61.300 -0.246 0.000 1.425 171 I CB -0.039 37.775 38.000 -0.311 0.000 1.079 171 I HN 0.081 nan 8.210 nan 0.000 0.425 172 K N -0.155 120.113 120.400 -0.220 0.000 2.459 172 K HA -0.015 4.305 4.320 0.001 0.000 0.193 172 K C 1.646 178.127 176.600 -0.198 0.000 1.030 172 K CA 1.330 57.502 56.287 -0.191 0.000 1.026 172 K CB 0.097 32.495 32.500 -0.169 0.000 0.809 172 K HN 0.456 nan 8.250 nan 0.000 0.504 173 T N -3.323 111.069 114.554 -0.270 0.000 2.989 173 T HA 0.083 4.433 4.350 0.001 0.000 0.250 173 T C 0.437 174.991 174.700 -0.242 0.000 0.981 173 T CA -0.226 61.670 62.100 -0.339 0.000 0.980 173 T CB 0.205 68.717 68.868 -0.592 0.000 1.133 173 T HN -0.038 nan 8.240 nan 0.000 0.489 174 H N 1.359 120.356 119.070 -0.121 0.000 2.379 174 H HA 0.413 4.969 4.556 0.001 0.000 0.229 174 H C -2.461 172.736 175.328 -0.218 0.000 1.423 174 H CA -2.605 53.373 56.048 -0.116 0.000 1.375 174 H CB 0.985 30.705 29.762 -0.069 0.000 1.592 174 H HN 0.245 nan 8.280 nan 0.000 0.507 175 P HA -0.144 nan 4.420 nan 0.000 0.218 175 P C 0.357 177.265 177.300 -0.653 0.000 1.148 175 P CA 1.263 64.034 63.100 -0.548 0.000 0.822 175 P CB 0.017 31.229 31.700 -0.815 0.000 0.784 176 Y N -0.990 119.274 120.300 -0.061 0.000 2.740 176 Y HA 0.292 4.843 4.550 0.001 0.000 0.356 176 Y C 0.981 176.848 175.900 -0.056 0.000 1.101 176 Y CA -0.462 57.578 58.100 -0.101 0.000 1.477 176 Y CB -0.915 37.492 38.460 -0.088 0.000 1.296 176 Y HN -0.160 nan 8.280 nan 0.000 0.507 177 S N 0.859 116.556 115.700 -0.006 0.000 2.475 177 S HA 0.329 4.799 4.470 0.001 0.000 0.281 177 S C 0.868 175.497 174.600 0.048 0.000 1.198 177 S CA -0.737 57.481 58.200 0.031 0.000 1.063 177 S CB 0.541 63.765 63.200 0.040 0.000 0.972 177 S HN 0.564 nan 8.310 nan 0.000 0.486 178 R N 3.219 123.756 120.500 0.061 0.000 2.449 178 R HA 0.285 4.626 4.340 0.001 0.000 0.262 178 R C 0.538 176.874 176.300 0.061 0.000 1.006 178 R CA 0.196 56.349 56.100 0.088 0.000 1.104 178 R CB 0.191 30.542 30.300 0.085 0.000 1.206 178 R HN 0.523 nan 8.270 nan 0.000 0.538 179 A N 0.618 123.464 122.820 0.044 0.000 2.568 179 A HA 0.242 4.562 4.320 0.001 0.000 0.287 179 A C 0.138 177.731 177.584 0.015 0.000 0.967 179 A CA -0.447 51.602 52.037 0.019 0.000 1.004 179 A CB 0.324 19.324 19.000 -0.000 0.000 1.233 179 A HN 0.204 nan 8.150 nan 0.000 0.513 180 L N 1.624 122.877 121.223 0.052 0.000 2.437 180 L HA 0.340 4.680 4.340 0.001 0.000 0.243 180 L C -0.521 176.417 176.870 0.112 0.000 1.346 180 L CA 0.475 55.352 54.840 0.063 0.000 1.233 180 L CB -0.630 41.487 42.059 0.097 0.000 1.436 180 L HN 0.366 nan 8.230 nan 0.000 0.416 181 I N 0.250 120.820 120.570 0.001 0.000 2.441 181 I HA 0.409 4.579 4.170 0.001 0.000 0.295 181 I C -0.322 175.678 176.117 -0.196 0.000 0.994 181 I CA -0.819 60.434 61.300 -0.078 0.000 1.144 181 I CB 2.346 40.297 38.000 -0.082 0.000 1.314 181 I HN -0.113 nan 8.210 nan 0.000 0.445 182 V N 4.467 124.137 119.914 -0.407 0.000 2.495 182 V HA 0.410 4.531 4.120 0.001 0.000 0.298 182 V C -0.167 175.706 176.094 -0.369 0.000 1.031 182 V CA -0.382 61.620 62.300 -0.497 0.000 0.871 182 V CB 1.859 33.122 31.823 -0.934 0.000 0.988 182 V HN 0.792 nan 8.190 nan 0.000 0.432 183 S N 3.049 118.660 115.700 -0.149 0.000 2.536 183 S HA 0.786 5.256 4.470 0.001 0.000 0.298 183 S C 0.372 175.203 174.600 0.384 0.000 1.083 183 S CA 0.219 58.463 58.200 0.073 0.000 0.995 183 S CB 1.934 65.132 63.200 -0.002 0.000 1.058 183 S HN 1.020 nan 8.310 nan 0.000 0.488 184 A N 3.755 126.928 122.820 0.589 0.000 2.571 184 A HA 0.311 4.632 4.320 0.001 0.000 0.274 184 A C -0.254 177.701 177.584 0.619 0.000 1.196 184 A CA -0.505 51.961 52.037 0.714 0.000 0.957 184 A CB 0.121 19.589 19.000 0.780 0.000 1.150 184 A HN 0.797 nan 8.150 nan 0.000 0.539 185 W N 1.956 123.517 121.300 0.435 0.000 2.282 185 W HA 0.400 5.060 4.660 0.001 0.000 0.322 185 W C -1.227 175.535 176.519 0.405 0.000 1.011 185 W CA -0.683 56.849 57.345 0.312 0.000 1.392 185 W CB 0.723 30.320 29.460 0.227 0.000 1.215 185 W HN 0.224 nan 8.180 nan 0.000 0.394 186 N N 7.411 126.086 118.700 -0.041 0.000 2.469 186 N HA 0.235 4.976 4.740 0.001 0.000 0.253 186 N C -1.840 173.520 175.510 -0.250 0.000 0.970 186 N CA -1.941 51.098 53.050 -0.019 0.000 0.940 186 N CB 2.011 40.272 38.487 -0.376 0.000 1.128 186 N HN 0.095 nan 8.380 nan 0.000 0.503 187 P HA -0.187 nan 4.420 nan 0.000 0.216 187 P C 0.829 178.069 177.300 -0.099 0.000 1.150 187 P CA 1.482 64.540 63.100 -0.070 0.000 0.843 187 P CB 0.311 32.070 31.700 0.099 0.000 0.787 188 E N -0.574 119.579 120.200 -0.078 0.000 2.150 188 E HA -0.181 4.169 4.350 0.001 0.000 0.193 188 E C 0.988 177.506 176.600 -0.137 0.000 0.985 188 E CA 1.337 57.687 56.400 -0.084 0.000 0.814 188 E CB -0.776 28.889 29.700 -0.057 0.000 0.752 188 E HN 0.224 nan 8.360 nan 0.000 0.466 189 D N 1.277 121.552 120.400 -0.209 0.000 2.262 189 D HA -0.085 4.555 4.640 0.001 0.000 0.212 189 D C 2.314 178.463 176.300 -0.252 0.000 0.964 189 D CA 1.458 55.319 54.000 -0.231 0.000 0.875 189 D CB -0.387 40.240 40.800 -0.289 0.000 0.996 189 D HN 0.281 nan 8.370 nan 0.000 0.497 190 V N 0.119 119.816 119.914 -0.362 0.000 2.439 190 V HA -0.126 3.995 4.120 0.001 0.000 0.253 190 V C -0.658 175.304 176.094 -0.220 0.000 1.074 190 V CA 1.379 63.426 62.300 -0.421 0.000 1.076 190 V CB -2.282 29.015 31.823 -0.877 0.000 0.664 190 V HN 0.140 nan 8.190 nan 0.000 0.461 191 P HA 0.036 nan 4.420 nan 0.000 0.245 191 P C 0.734 178.009 177.300 -0.043 0.000 1.212 191 P CA 1.609 64.675 63.100 -0.057 0.000 0.774 191 P CB -0.353 31.328 31.700 -0.032 0.000 0.999 192 T N -3.219 111.293 114.554 -0.070 0.000 3.516 192 T HA 0.587 4.938 4.350 0.001 0.000 0.245 192 T C -0.158 174.510 174.700 -0.053 0.000 1.077 192 T CA -0.474 61.598 62.100 -0.046 0.000 1.222 192 T CB -0.568 68.269 68.868 -0.052 0.000 1.045 192 T HN -0.137 nan 8.240 nan 0.000 0.585 193 M N 0.818 120.392 119.600 -0.043 0.000 2.446 193 M HA 0.652 5.132 4.480 0.001 0.000 0.294 193 M C 1.219 177.539 176.300 0.034 0.000 1.158 193 M CA -1.060 54.216 55.300 -0.040 0.000 0.899 193 M CB 2.292 34.822 32.600 -0.116 0.000 1.687 193 M HN 0.229 nan 8.290 nan 0.000 0.455 194 A N 2.568 125.444 122.820 0.094 0.000 1.933 194 A HA 0.080 4.401 4.320 0.001 0.000 0.218 194 A C 0.504 178.210 177.584 0.203 0.000 1.175 194 A CA 1.522 53.696 52.037 0.228 0.000 0.628 194 A CB 0.120 19.399 19.000 0.465 0.000 0.814 194 A HN 0.618 nan 8.150 nan 0.000 0.444 195 L N -0.306 120.952 121.223 0.057 0.000 2.555 195 L HA 0.430 4.771 4.340 0.001 0.000 0.264 195 L C -2.845 174.014 176.870 -0.018 0.000 0.972 195 L CA -1.591 53.277 54.840 0.046 0.000 0.876 195 L CB 2.062 44.136 42.059 0.026 0.000 1.216 195 L HN -0.094 nan 8.230 nan 0.000 0.415 196 P HA 0.171 nan 4.420 nan 0.000 0.269 196 P C -2.516 174.882 177.300 0.163 0.000 1.209 196 P CA -0.750 62.362 63.100 0.019 0.000 0.776 196 P CB -0.128 31.640 31.700 0.113 0.000 0.876 197 P HA -0.103 nan 4.420 nan 0.000 0.260 197 P C 0.266 177.827 177.300 0.434 0.000 1.172 197 P CA 0.367 63.631 63.100 0.275 0.000 0.760 197 P CB 0.328 32.236 31.700 0.347 0.000 0.773 198 C N 2.533 122.014 119.300 0.300 0.000 2.457 198 C HA -0.068 4.392 4.460 0.001 0.000 0.278 198 C C 1.560 176.699 174.990 0.249 0.000 1.309 198 C CA 0.664 59.795 59.018 0.189 0.000 1.735 198 C CB -1.755 25.975 27.740 -0.016 0.000 1.992 198 C HN 0.641 nan 8.230 nan 0.000 0.493 199 H N 0.578 119.887 119.070 0.399 0.000 2.799 199 H HA 0.080 4.637 4.556 0.001 0.000 0.225 199 H C 1.396 176.983 175.328 0.432 0.000 1.904 199 H CA -0.375 55.829 56.048 0.260 0.000 1.344 199 H CB 0.141 29.958 29.762 0.091 0.000 1.744 199 H HN 0.290 nan 8.280 nan 0.000 0.542 200 T N 1.295 116.145 114.554 0.493 0.000 2.620 200 T HA -0.195 4.156 4.350 0.001 0.000 0.267 200 T C 0.673 175.627 174.700 0.424 0.000 1.044 200 T CA 1.375 63.752 62.100 0.461 0.000 1.161 200 T CB 0.069 69.093 68.868 0.259 0.000 0.862 200 T HN 0.400 nan 8.240 nan 0.000 0.438 201 L N 0.006 121.437 121.223 0.345 0.000 2.545 201 L HA 0.535 4.876 4.340 0.001 0.000 0.258 201 L C -1.958 175.063 176.870 0.252 0.000 0.942 201 L CA -1.295 53.690 54.840 0.243 0.000 0.855 201 L CB 1.518 43.627 42.059 0.084 0.000 1.374 201 L HN 0.314 nan 8.230 nan 0.000 0.411 202 Y N 1.498 121.817 120.300 0.033 0.000 2.570 202 Y HA 0.773 5.323 4.550 0.001 0.000 0.345 202 Y C -1.042 174.815 175.900 -0.071 0.000 1.014 202 Y CA -0.974 57.093 58.100 -0.054 0.000 1.063 202 Y CB 1.454 39.856 38.460 -0.096 0.000 1.272 202 Y HN 0.742 nan 8.280 nan 0.000 0.477 203 Q N 2.045 121.866 119.800 0.036 0.000 2.323 203 Q HA 0.529 4.869 4.340 0.001 0.000 0.271 203 Q C -2.130 173.880 176.000 0.016 0.000 1.048 203 Q CA -0.666 55.156 55.803 0.032 0.000 0.792 203 Q CB 1.698 30.462 28.738 0.043 0.000 1.280 203 Q HN 0.749 nan 8.270 nan 0.000 0.441 204 F N 2.168 122.187 119.950 0.114 0.000 2.408 204 F HA 0.574 5.101 4.527 0.001 0.000 0.325 204 F C -0.516 175.393 175.800 0.183 0.000 1.082 204 F CA -0.381 57.700 58.000 0.134 0.000 1.032 204 F CB 1.138 40.183 39.000 0.075 0.000 1.259 204 F HN 0.524 nan 8.300 nan 0.000 0.503 205 Y N 0.232 120.663 120.300 0.219 0.000 2.521 205 Y HA 0.635 5.185 4.550 0.001 0.000 0.332 205 Y C -2.111 173.843 175.900 0.091 0.000 1.121 205 Y CA -1.125 57.045 58.100 0.118 0.000 1.037 205 Y CB 1.425 39.938 38.460 0.089 0.000 1.330 205 Y HN 0.344 nan 8.280 nan 0.000 0.452 206 V N 5.952 125.668 119.914 -0.330 0.000 2.577 206 V HA 0.575 4.696 4.120 0.001 0.000 0.303 206 V C -1.017 174.864 176.094 -0.355 0.000 1.042 206 V CA -0.685 61.462 62.300 -0.256 0.000 0.872 206 V CB 1.641 33.289 31.823 -0.290 0.000 0.998 206 V HN 0.782 nan 8.190 nan 0.000 0.423 207 N N 1.932 120.577 118.700 -0.093 0.000 2.484 207 N HA 0.357 5.097 4.740 0.001 0.000 0.269 207 N C -0.637 174.938 175.510 0.107 0.000 1.237 207 N CA -0.410 52.671 53.050 0.053 0.000 0.838 207 N CB 2.201 40.734 38.487 0.077 0.000 1.593 207 N HN 0.640 nan 8.380 nan 0.000 0.485 208 D N 1.277 121.748 120.400 0.118 0.000 2.782 208 D HA -0.148 4.492 4.640 0.001 0.000 0.231 208 D C 0.694 177.037 176.300 0.072 0.000 1.163 208 D CA 1.996 56.047 54.000 0.086 0.000 0.680 208 D CB -1.385 39.460 40.800 0.075 0.000 1.062 208 D HN 0.986 nan 8.370 nan 0.000 0.425 209 G N -0.345 108.497 108.800 0.070 0.000 2.176 209 G HA2 -0.347 3.614 3.960 0.001 0.000 0.252 209 G HA3 -0.347 3.614 3.960 0.001 0.000 0.252 209 G C 0.067 174.983 174.900 0.027 0.000 1.024 209 G CA 0.690 45.812 45.100 0.036 0.000 0.755 209 G HN 0.790 nan 8.290 nan 0.000 0.507 210 K N -0.919 119.506 120.400 0.042 0.000 2.468 210 K HA 0.761 5.082 4.320 0.001 0.000 0.252 210 K C -0.768 175.877 176.600 0.075 0.000 0.932 210 K CA -1.399 54.918 56.287 0.050 0.000 0.794 210 K CB 2.443 34.980 32.500 0.062 0.000 1.241 210 K HN 0.254 nan 8.250 nan 0.000 0.428 211 L N 1.578 122.844 121.223 0.073 0.000 2.371 211 L HA 0.394 4.735 4.340 0.001 0.000 0.272 211 L C -0.845 176.126 176.870 0.168 0.000 1.124 211 L CA 0.695 55.610 54.840 0.126 0.000 0.816 211 L CB 1.441 43.572 42.059 0.120 0.000 1.129 211 L HN 0.837 nan 8.230 nan 0.000 0.448 212 S N 4.369 120.211 115.700 0.235 0.000 2.569 212 S HA 0.763 5.233 4.470 0.001 0.000 0.280 212 S C -1.315 173.386 174.600 0.168 0.000 1.111 212 S CA -0.571 57.750 58.200 0.203 0.000 0.887 212 S CB 1.834 65.156 63.200 0.203 0.000 1.095 212 S HN 0.660 nan 8.310 nan 0.000 0.476 213 L N 1.997 123.281 121.223 0.102 0.000 2.422 213 L HA 0.596 4.937 4.340 0.001 0.000 0.264 213 L C -1.238 175.655 176.870 0.038 0.000 0.984 213 L CA -0.251 54.579 54.840 -0.016 0.000 0.819 213 L CB 2.009 44.011 42.059 -0.094 0.000 1.330 213 L HN 0.678 nan 8.230 nan 0.000 0.410 214 Q N 4.535 124.317 119.800 -0.029 0.000 2.310 214 Q HA 0.416 4.757 4.340 0.001 0.000 0.270 214 Q C -2.009 173.959 176.000 -0.053 0.000 1.025 214 Q CA -0.662 55.087 55.803 -0.090 0.000 0.772 214 Q CB 2.153 30.838 28.738 -0.087 0.000 1.253 214 Q HN 0.608 nan 8.270 nan 0.000 0.450 215 L N 4.796 125.924 121.223 -0.159 0.000 2.334 215 L HA 0.480 4.820 4.340 0.001 0.000 0.275 215 L C -1.812 174.953 176.870 -0.174 0.000 1.036 215 L CA -0.507 54.214 54.840 -0.198 0.000 0.807 215 L CB 1.366 43.114 42.059 -0.518 0.000 1.231 215 L HN 0.841 nan 8.230 nan 0.000 0.438 216 Y N 3.993 124.199 120.300 -0.156 0.000 2.345 216 Y HA 0.342 4.892 4.550 0.001 0.000 0.331 216 Y C -0.296 175.575 175.900 -0.049 0.000 0.959 216 Y CA -0.443 57.594 58.100 -0.106 0.000 1.204 216 Y CB 1.032 39.461 38.460 -0.052 0.000 1.135 216 Y HN 0.670 nan 8.280 nan 0.000 0.477 217 Q N 6.148 125.748 119.800 -0.333 0.000 2.314 217 Q HA 0.290 4.630 4.340 0.001 0.000 0.259 217 Q C 0.719 176.632 176.000 -0.145 0.000 0.951 217 Q CA -0.678 55.080 55.803 -0.076 0.000 0.909 217 Q CB 0.925 29.662 28.738 -0.001 0.000 1.236 217 Q HN 0.946 nan 8.270 nan 0.000 0.444 218 R N 1.256 121.807 120.500 0.086 0.000 2.236 218 R HA 0.155 4.496 4.340 0.001 0.000 0.208 218 R C 0.115 176.520 176.300 0.175 0.000 1.036 218 R CA 0.310 56.501 56.100 0.150 0.000 1.001 218 R CB 0.402 30.814 30.300 0.187 0.000 0.896 218 R HN 0.274 nan 8.270 nan 0.000 0.464 219 S N -0.504 115.305 115.700 0.182 0.000 2.592 219 S HA 0.663 5.133 4.470 0.001 0.000 0.275 219 S C -1.765 172.926 174.600 0.151 0.000 1.169 219 S CA -0.465 57.855 58.200 0.201 0.000 0.958 219 S CB 1.785 65.139 63.200 0.257 0.000 1.095 219 S HN 0.429 nan 8.310 nan 0.000 0.471 220 A N 2.985 125.791 122.820 -0.024 0.000 2.449 220 A HA 0.706 5.027 4.320 0.001 0.000 0.302 220 A C -1.515 175.732 177.584 -0.562 0.000 1.048 220 A CA -0.628 51.386 52.037 -0.039 0.000 0.708 220 A CB 1.638 20.815 19.000 0.295 0.000 1.274 220 A HN 0.698 nan 8.150 nan 0.000 0.410 221 D N 2.663 122.936 120.400 -0.211 0.000 2.454 221 D HA 0.419 5.060 4.640 0.001 0.000 0.225 221 D C 0.953 177.268 176.300 0.025 0.000 1.081 221 D CA -0.455 53.472 54.000 -0.120 0.000 0.864 221 D CB 0.187 41.158 40.800 0.285 0.000 1.040 221 D HN 0.376 nan 8.370 nan 0.000 0.517 222 I N 2.433 122.988 120.570 -0.024 0.000 2.069 222 I HA -0.260 3.911 4.170 0.001 0.000 0.237 222 I C 1.964 178.206 176.117 0.208 0.000 1.053 222 I CA 1.081 62.429 61.300 0.081 0.000 1.311 222 I CB -0.391 37.590 38.000 -0.031 0.000 1.030 222 I HN 0.398 nan 8.210 nan 0.000 0.398 223 F N 1.268 121.248 119.950 0.049 0.000 2.126 223 F HA -0.204 4.323 4.527 0.001 0.000 0.299 223 F C 2.157 177.960 175.800 0.006 0.000 1.096 223 F CA 1.787 59.795 58.000 0.013 0.000 1.255 223 F CB -0.060 38.821 39.000 -0.200 0.000 0.997 223 F HN -0.099 nan 8.300 nan 0.000 0.479 224 L N -1.679 119.515 121.223 -0.048 0.000 2.286 224 L HA 0.200 4.540 4.340 0.001 0.000 0.203 224 L C 2.615 179.580 176.870 0.158 0.000 1.068 224 L CA 0.764 55.610 54.840 0.010 0.000 0.811 224 L CB -1.289 40.854 42.059 0.139 0.000 0.989 224 L HN 0.195 nan 8.230 nan 0.000 0.467 225 G N 0.149 109.061 108.800 0.185 0.000 2.496 225 G HA2 -0.151 3.809 3.960 0.001 0.000 0.214 225 G HA3 -0.151 3.809 3.960 0.001 0.000 0.214 225 G C 1.541 176.607 174.900 0.277 0.000 1.234 225 G CA 0.808 46.056 45.100 0.248 0.000 0.807 225 G HN 0.058 nan 8.290 nan 0.000 0.543 226 V N 2.431 122.484 119.914 0.232 0.000 2.311 226 V HA -0.202 3.918 4.120 0.001 0.000 0.256 226 V C 0.321 176.435 176.094 0.034 0.000 1.077 226 V CA 2.545 64.979 62.300 0.223 0.000 1.067 226 V CB -1.410 30.588 31.823 0.292 0.000 0.659 226 V HN 0.311 nan 8.190 nan 0.000 0.451 227 P HA -0.125 nan 4.420 nan 0.000 0.218 227 P C 1.521 178.647 177.300 -0.291 0.000 1.148 227 P CA 1.523 64.385 63.100 -0.398 0.000 0.822 227 P CB -0.097 31.290 31.700 -0.522 0.000 0.784 228 F N -0.552 119.368 119.950 -0.051 0.000 2.219 228 F HA -0.032 4.496 4.527 0.001 0.000 0.294 228 F C 2.090 177.923 175.800 0.055 0.000 1.086 228 F CA 1.273 59.280 58.000 0.012 0.000 1.330 228 F CB -1.214 37.817 39.000 0.052 0.000 1.047 228 F HN -0.090 nan 8.300 nan 0.000 0.495 229 N N 0.610 119.499 118.700 0.316 0.000 2.104 229 N HA -0.209 4.532 4.740 0.001 0.000 0.190 229 N C 1.874 177.463 175.510 0.132 0.000 1.024 229 N CA 1.512 54.721 53.050 0.266 0.000 0.853 229 N CB -0.293 38.424 38.487 0.383 0.000 1.008 229 N HN 0.218 nan 8.380 nan 0.000 0.424 230 I N 1.313 121.937 120.570 0.090 0.000 2.142 230 I HA -0.235 3.935 4.170 0.001 0.000 0.240 230 I C 2.585 178.467 176.117 -0.393 0.000 1.078 230 I CA 0.943 62.182 61.300 -0.101 0.000 1.343 230 I CB -0.382 37.483 38.000 -0.224 0.000 1.046 230 I HN 0.139 nan 8.210 nan 0.000 0.405 231 A N -0.021 122.624 122.820 -0.292 0.000 1.933 231 A HA -0.190 4.130 4.320 0.001 0.000 0.218 231 A C 2.471 180.016 177.584 -0.065 0.000 1.175 231 A CA 2.129 54.011 52.037 -0.258 0.000 0.628 231 A CB -0.701 18.280 19.000 -0.031 0.000 0.814 231 A HN 0.391 nan 8.150 nan 0.000 0.444 232 S N -1.168 114.507 115.700 -0.041 0.000 2.351 232 S HA -0.170 4.301 4.470 0.001 0.000 0.220 232 S C 1.816 176.212 174.600 -0.340 0.000 1.035 232 S CA 1.793 59.935 58.200 -0.095 0.000 1.031 232 S CB -0.586 62.617 63.200 0.006 0.000 0.928 232 S HN 0.684 nan 8.310 nan 0.000 0.433 233 Y N 1.397 121.413 120.300 -0.474 0.000 2.439 233 Y HA 0.148 4.698 4.550 0.001 0.000 0.292 233 Y C 2.458 177.884 175.900 -0.789 0.000 1.130 233 Y CA 0.267 57.946 58.100 -0.702 0.000 1.254 233 Y CB -0.682 37.221 38.460 -0.929 0.000 1.000 233 Y HN 0.267 nan 8.280 nan 0.000 0.554 234 A N -0.344 122.043 122.820 -0.722 0.000 1.929 234 A HA -0.122 4.198 4.320 0.001 0.000 0.216 234 A C 2.118 179.744 177.584 0.069 0.000 1.176 234 A CA 1.296 53.077 52.037 -0.427 0.000 0.628 234 A CB -0.876 17.756 19.000 -0.614 0.000 0.816 234 A HN 0.381 nan 8.150 nan 0.000 0.444 235 L N -0.646 120.658 121.223 0.134 0.000 2.056 235 L HA -0.084 4.257 4.340 0.001 0.000 0.207 235 L C 2.199 179.102 176.870 0.054 0.000 1.078 235 L CA 1.827 56.792 54.840 0.208 0.000 0.749 235 L CB -0.719 41.460 42.059 0.199 0.000 0.901 235 L HN 0.349 nan 8.230 nan 0.000 0.433 236 L N -0.721 120.448 121.223 -0.091 0.000 1.989 236 L HA -0.217 4.123 4.340 0.001 0.000 0.211 236 L C 2.363 179.240 176.870 0.011 0.000 1.071 236 L CA 2.574 57.351 54.840 -0.105 0.000 0.749 236 L CB -1.344 40.519 42.059 -0.327 0.000 0.890 236 L HN 0.338 nan 8.230 nan 0.000 0.431 237 T N -1.375 113.185 114.554 0.010 0.000 2.737 237 T HA -0.262 4.089 4.350 0.001 0.000 0.269 237 T C 1.708 176.474 174.700 0.110 0.000 1.040 237 T CA 1.960 64.118 62.100 0.097 0.000 1.142 237 T CB -0.469 68.445 68.868 0.076 0.000 0.861 237 T HN 0.517 nan 8.240 nan 0.000 0.456 238 H N 0.418 119.516 119.070 0.048 0.000 2.299 238 H HA 0.138 4.695 4.556 0.001 0.000 0.302 238 H C 2.200 177.523 175.328 -0.010 0.000 1.078 238 H CA 1.180 57.251 56.048 0.039 0.000 1.323 238 H CB -0.463 29.316 29.762 0.028 0.000 1.381 238 H HN 0.197 nan 8.280 nan 0.000 0.498 239 L N -0.526 120.723 121.223 0.043 0.000 2.012 239 L HA -0.198 4.142 4.340 0.001 0.000 0.210 239 L C 2.358 179.180 176.870 -0.080 0.000 1.073 239 L CA 0.945 55.705 54.840 -0.134 0.000 0.748 239 L CB -0.469 41.450 42.059 -0.233 0.000 0.891 239 L HN 0.164 nan 8.230 nan 0.000 0.431 240 V N -0.007 119.898 119.914 -0.015 0.000 2.343 240 V HA -0.310 3.811 4.120 0.001 0.000 0.247 240 V C 2.738 178.818 176.094 -0.023 0.000 1.051 240 V CA 1.835 64.118 62.300 -0.028 0.000 1.036 240 V CB -0.941 30.946 31.823 0.106 0.000 0.654 240 V HN 0.498 nan 8.190 nan 0.000 0.451 241 A N -0.506 122.331 122.820 0.029 0.000 1.877 241 A HA -0.300 4.021 4.320 0.001 0.000 0.216 241 A C 2.105 179.716 177.584 0.045 0.000 1.186 241 A CA 2.258 54.306 52.037 0.018 0.000 0.620 241 A CB -0.887 18.112 19.000 -0.001 0.000 0.822 241 A HN 0.716 nan 8.150 nan 0.000 0.443 242 H N -0.033 119.017 119.070 -0.033 0.000 2.319 242 H HA -0.202 4.354 4.556 0.001 0.000 0.297 242 H C 2.018 177.389 175.328 0.072 0.000 1.097 242 H CA 2.352 58.408 56.048 0.015 0.000 1.285 242 H CB -0.157 29.573 29.762 -0.054 0.000 1.368 242 H HN 0.619 nan 8.280 nan 0.000 0.495 243 E N -0.407 119.804 120.200 0.018 0.000 2.031 243 E HA -0.132 4.219 4.350 0.001 0.000 0.193 243 E C 1.725 178.271 176.600 -0.090 0.000 0.994 243 E CA 1.718 58.086 56.400 -0.052 0.000 0.800 243 E CB -0.554 29.058 29.700 -0.146 0.000 0.752 243 E HN 0.541 nan 8.360 nan 0.000 0.447 244 C N 0.721 119.960 119.300 -0.100 0.000 2.546 244 C HA 0.347 4.808 4.460 0.001 0.000 0.275 244 C C 1.568 176.500 174.990 -0.098 0.000 1.393 244 C CA 0.363 59.312 59.018 -0.115 0.000 1.703 244 C CB -1.498 26.164 27.740 -0.129 0.000 1.710 244 C HN 0.741 nan 8.230 nan 0.000 0.581 245 G N 0.894 109.642 108.800 -0.086 0.000 2.258 245 G HA2 -0.271 3.690 3.960 0.001 0.000 0.274 245 G HA3 -0.271 3.690 3.960 0.001 0.000 0.274 245 G C 0.017 174.890 174.900 -0.044 0.000 1.021 245 G CA 0.302 45.355 45.100 -0.077 0.000 0.798 245 G HN 0.573 nan 8.290 nan 0.000 0.507 246 L N -1.254 119.950 121.223 -0.031 0.000 2.376 246 L HA 0.759 5.100 4.340 0.001 0.000 0.267 246 L C 0.717 177.588 176.870 0.002 0.000 1.035 246 L CA -1.094 53.735 54.840 -0.019 0.000 0.800 246 L CB 1.101 43.144 42.059 -0.027 0.000 1.290 246 L HN 0.210 nan 8.230 nan 0.000 0.462 247 E N -0.522 119.682 120.200 0.006 0.000 2.250 247 E HA 0.355 4.706 4.350 0.001 0.000 0.265 247 E C -1.253 175.343 176.600 -0.006 0.000 1.033 247 E CA -0.487 55.919 56.400 0.010 0.000 0.888 247 E CB 1.921 31.635 29.700 0.023 0.000 1.151 247 E HN 0.198 nan 8.360 nan 0.000 0.412 248 V N 2.822 122.714 119.914 -0.037 0.000 2.481 248 V HA 0.620 4.740 4.120 0.001 0.000 0.286 248 V C 0.520 176.617 176.094 0.004 0.000 1.042 248 V CA 0.683 62.933 62.300 -0.082 0.000 0.928 248 V CB 1.148 32.790 31.823 -0.303 0.000 0.986 248 V HN 0.812 nan 8.190 nan 0.000 0.462 249 G N 4.731 113.559 108.800 0.046 0.000 2.727 249 G HA2 0.390 4.351 3.960 0.001 0.000 0.212 249 G HA3 0.390 4.351 3.960 0.001 0.000 0.212 249 G C -0.211 174.757 174.900 0.113 0.000 2.076 249 G CA -0.117 45.035 45.100 0.088 0.000 0.744 249 G HN 0.603 nan 8.290 nan 0.000 0.775 250 E N -0.866 119.412 120.200 0.130 0.000 2.288 250 E HA 0.464 4.814 4.350 0.001 0.000 0.268 250 E C -1.949 174.780 176.600 0.215 0.000 0.885 250 E CA -0.768 55.725 56.400 0.154 0.000 0.767 250 E CB 2.933 32.682 29.700 0.083 0.000 1.220 250 E HN 0.155 nan 8.360 nan 0.000 0.427 251 F N 3.169 123.191 119.950 0.119 0.000 2.361 251 F HA 0.459 4.987 4.527 0.001 0.000 0.364 251 F C -1.320 174.577 175.800 0.160 0.000 1.117 251 F CA -1.036 57.022 58.000 0.097 0.000 1.071 251 F CB 0.280 39.322 39.000 0.070 0.000 1.188 251 F HN 0.260 nan 8.300 nan 0.000 0.464 252 I N 6.127 126.408 120.570 -0.483 0.000 2.336 252 I HA 0.229 4.399 4.170 0.001 0.000 0.292 252 I C -0.588 175.060 176.117 -0.781 0.000 0.991 252 I CA -0.300 60.720 61.300 -0.467 0.000 1.227 252 I CB 1.304 39.160 38.000 -0.240 0.000 1.366 252 I HN 0.580 nan 8.210 nan 0.000 0.466 253 H N 4.652 123.302 119.070 -0.700 0.000 2.691 253 H HA 0.437 4.993 4.556 0.001 0.000 0.281 253 H C -0.708 174.372 175.328 -0.413 0.000 1.121 253 H CA -0.455 55.216 56.048 -0.628 0.000 1.254 253 H CB 0.586 30.101 29.762 -0.411 0.000 1.390 253 H HN 0.619 nan 8.280 nan 0.000 0.491 254 T N 4.570 118.991 114.554 -0.222 0.000 2.909 254 T HA 0.259 4.610 4.350 0.001 0.000 0.289 254 T C -0.619 173.817 174.700 -0.440 0.000 1.005 254 T CA -0.144 61.847 62.100 -0.182 0.000 1.084 254 T CB 0.657 69.461 68.868 -0.106 0.000 0.975 254 T HN 0.259 nan 8.240 nan 0.000 0.509 255 F N -0.386 119.442 119.950 -0.203 0.000 2.593 255 F HA 0.653 5.181 4.527 0.001 0.000 0.320 255 F C 0.986 176.605 175.800 -0.302 0.000 1.060 255 F CA -0.851 57.011 58.000 -0.230 0.000 0.940 255 F CB 1.798 40.754 39.000 -0.073 0.000 1.268 255 F HN 0.694 nan 8.300 nan 0.000 0.475 256 G N -0.559 108.239 108.800 -0.003 0.000 2.606 256 G HA2 0.039 4.000 3.960 0.001 0.000 0.213 256 G HA3 0.039 4.000 3.960 0.001 0.000 0.213 256 G C -0.700 174.479 174.900 0.464 0.000 2.020 256 G CA -0.002 45.233 45.100 0.225 0.000 0.814 256 G HN 0.509 nan 8.290 nan 0.000 0.685 257 D N 1.811 122.437 120.400 0.377 0.000 2.393 257 D HA 0.487 5.128 4.640 0.001 0.000 0.232 257 D C -0.212 176.189 176.300 0.168 0.000 1.192 257 D CA -0.222 53.947 54.000 0.282 0.000 0.882 257 D CB 0.864 41.782 40.800 0.196 0.000 1.038 257 D HN 0.258 nan 8.370 nan 0.000 0.499 258 A N 5.432 128.294 122.820 0.070 0.000 2.260 258 A HA 0.477 4.797 4.320 0.001 0.000 0.308 258 A C -0.223 177.280 177.584 -0.135 0.000 1.254 258 A CA -0.582 51.365 52.037 -0.151 0.000 0.874 258 A CB 0.512 19.286 19.000 -0.376 0.000 1.153 258 A HN 0.763 nan 8.150 nan 0.000 0.527 259 H N 0.769 119.773 119.070 -0.110 0.000 2.946 259 H HA 0.767 5.324 4.556 0.001 0.000 0.365 259 H C -2.189 173.041 175.328 -0.163 0.000 1.197 259 H CA -1.166 54.785 56.048 -0.162 0.000 1.131 259 H CB 1.557 31.164 29.762 -0.259 0.000 1.849 259 H HN 0.510 nan 8.280 nan 0.000 0.555 260 L N 2.279 123.543 121.223 0.068 0.000 2.372 260 L HA 0.297 4.637 4.340 0.001 0.000 0.274 260 L C -1.554 175.400 176.870 0.139 0.000 0.988 260 L CA -0.648 54.268 54.840 0.126 0.000 0.833 260 L CB 0.819 42.966 42.059 0.147 0.000 1.236 260 L HN 0.516 nan 8.230 nan 0.000 0.410 261 Y N 3.969 124.461 120.300 0.320 0.000 2.544 261 Y HA 0.040 4.590 4.550 0.001 0.000 0.330 261 Y C 1.381 177.371 175.900 0.150 0.000 1.136 261 Y CA 0.680 58.893 58.100 0.188 0.000 1.417 261 Y CB 1.194 39.806 38.460 0.253 0.000 1.229 261 Y HN 0.503 nan 8.280 nan 0.000 0.532 262 V N 3.698 123.743 119.914 0.217 0.000 2.546 262 V HA -0.329 3.792 4.120 0.001 0.000 0.254 262 V C 1.512 177.677 176.094 0.119 0.000 1.076 262 V CA 2.455 64.891 62.300 0.226 0.000 1.087 262 V CB -0.425 31.527 31.823 0.215 0.000 0.674 262 V HN 0.971 nan 8.190 nan 0.000 0.470 263 N N -1.305 117.390 118.700 -0.009 0.000 2.485 263 N HA -0.052 4.688 4.740 0.001 0.000 0.199 263 N C 0.941 176.278 175.510 -0.288 0.000 1.236 263 N CA 1.086 54.038 53.050 -0.163 0.000 0.852 263 N CB -0.747 37.587 38.487 -0.255 0.000 1.018 263 N HN 0.753 nan 8.380 nan 0.000 0.457 264 H N -1.154 117.913 119.070 -0.005 0.000 3.058 264 H HA 0.351 4.907 4.556 0.001 0.000 0.266 264 H C 1.419 176.629 175.328 -0.197 0.000 1.135 264 H CA -0.356 55.586 56.048 -0.177 0.000 1.174 264 H CB 0.667 30.369 29.762 -0.101 0.000 1.581 264 H HN 0.006 nan 8.280 nan 0.000 0.553 265 L N 0.565 121.812 121.223 0.039 0.000 2.013 265 L HA -0.226 4.114 4.340 0.001 0.000 0.212 265 L C 1.577 178.422 176.870 -0.041 0.000 1.073 265 L CA 1.414 56.260 54.840 0.010 0.000 0.753 265 L CB -0.253 41.828 42.059 0.037 0.000 0.890 265 L HN 0.361 nan 8.230 nan 0.000 0.432 266 D N -0.384 119.985 120.400 -0.051 0.000 2.144 266 D HA -0.172 4.469 4.640 0.001 0.000 0.199 266 D C 2.331 178.588 176.300 -0.072 0.000 0.984 266 D CA 1.081 55.050 54.000 -0.051 0.000 0.834 266 D CB -0.157 40.619 40.800 -0.040 0.000 0.955 266 D HN 0.333 nan 8.370 nan 0.000 0.465 267 Q N 0.185 119.891 119.800 -0.158 0.000 2.046 267 Q HA -0.066 4.274 4.340 0.001 0.000 0.200 267 Q C 2.138 178.071 176.000 -0.111 0.000 0.975 267 Q CA 0.496 56.166 55.803 -0.222 0.000 0.836 267 Q CB -0.244 28.131 28.738 -0.606 0.000 0.896 267 Q HN 0.204 nan 8.270 nan 0.000 0.428 268 I N 0.814 121.298 120.570 -0.144 0.000 2.179 268 I HA -0.272 3.898 4.170 0.001 0.000 0.242 268 I C 1.540 177.690 176.117 0.056 0.000 1.088 268 I CA 1.608 62.969 61.300 0.101 0.000 1.357 268 I CB -0.197 37.871 38.000 0.113 0.000 1.051 268 I HN 0.079 nan 8.210 nan 0.000 0.409 269 K N -0.063 120.336 120.400 -0.001 0.000 2.020 269 K HA -0.251 4.070 4.320 0.001 0.000 0.212 269 K C 2.182 178.784 176.600 0.003 0.000 1.050 269 K CA 1.725 58.006 56.287 -0.010 0.000 0.929 269 K CB -0.416 32.069 32.500 -0.024 0.000 0.714 269 K HN 0.324 nan 8.250 nan 0.000 0.443 270 E N 1.351 121.558 120.200 0.011 0.000 2.118 270 E HA -0.275 4.075 4.350 0.001 0.000 0.195 270 E C 2.046 178.661 176.600 0.025 0.000 0.992 270 E CA 1.457 57.870 56.400 0.021 0.000 0.804 270 E CB 0.063 29.782 29.700 0.032 0.000 0.741 270 E HN 0.349 nan 8.360 nan 0.000 0.458 271 Q N 0.073 119.909 119.800 0.060 0.000 2.119 271 Q HA -0.081 4.259 4.340 0.001 0.000 0.201 271 Q C 2.358 178.351 176.000 -0.012 0.000 0.972 271 Q CA 0.811 56.643 55.803 0.048 0.000 0.847 271 Q CB -0.046 28.793 28.738 0.168 0.000 0.903 271 Q HN 0.311 nan 8.270 nan 0.000 0.433 272 L N 0.921 122.146 121.223 0.003 0.000 2.642 272 L HA -0.076 4.264 4.340 0.001 0.000 0.236 272 L C 1.680 178.528 176.870 -0.037 0.000 1.169 272 L CA 0.868 55.694 54.840 -0.023 0.000 0.851 272 L CB -0.146 41.896 42.059 -0.028 0.000 0.968 272 L HN 0.277 nan 8.230 nan 0.000 0.453 273 S N -1.891 113.785 115.700 -0.040 0.000 2.578 273 S HA 0.201 4.671 4.470 0.001 0.000 0.231 273 S C 0.657 175.222 174.600 -0.058 0.000 0.994 273 S CA -0.710 57.470 58.200 -0.033 0.000 0.956 273 S CB 0.273 63.467 63.200 -0.011 0.000 0.870 273 S HN 0.255 nan 8.310 nan 0.000 0.494 274 R N 1.076 121.491 120.500 -0.141 0.000 2.536 274 R HA 0.546 4.887 4.340 0.001 0.000 0.279 274 R C -0.805 175.363 176.300 -0.221 0.000 1.001 274 R CA -0.354 55.557 56.100 -0.315 0.000 1.027 274 R CB 0.954 30.802 30.300 -0.753 0.000 1.096 274 R HN 0.082 nan 8.270 nan 0.000 0.502 275 T N 4.109 118.588 114.554 -0.124 0.000 2.753 275 T HA 0.241 4.592 4.350 0.001 0.000 0.297 275 T C -2.294 172.439 174.700 0.055 0.000 0.981 275 T CA -1.600 60.505 62.100 0.009 0.000 0.956 275 T CB 1.218 70.140 68.868 0.090 0.000 0.936 275 T HN 0.290 nan 8.240 nan 0.000 0.463 276 P HA 0.051 nan 4.420 nan 0.000 0.264 276 P C 0.238 177.612 177.300 0.123 0.000 1.173 276 P CA 0.151 63.295 63.100 0.073 0.000 0.761 276 P CB 0.666 32.402 31.700 0.061 0.000 0.794 277 R N 3.288 123.876 120.500 0.146 0.000 2.843 277 R HA 0.534 4.874 4.340 0.001 0.000 0.232 277 R C -2.336 174.019 176.300 0.091 0.000 1.305 277 R CA -2.035 54.135 56.100 0.118 0.000 1.096 277 R CB -0.447 29.921 30.300 0.113 0.000 1.455 277 R HN 0.258 nan 8.270 nan 0.000 0.520 278 P HA 0.069 nan 4.420 nan 0.000 0.271 278 P C -0.898 176.454 177.300 0.087 0.000 1.233 278 P CA 0.136 63.278 63.100 0.070 0.000 0.764 278 P CB 0.765 32.497 31.700 0.053 0.000 0.825 279 A N 6.859 129.736 122.820 0.096 0.000 2.520 279 A HA 0.267 4.588 4.320 0.001 0.000 0.235 279 A C -1.620 176.027 177.584 0.105 0.000 1.065 279 A CA -0.606 51.498 52.037 0.111 0.000 0.764 279 A CB -1.038 18.022 19.000 0.100 0.000 1.002 279 A HN 0.428 nan 8.150 nan 0.000 0.502 280 P HA 0.291 nan 4.420 nan 0.000 0.277 280 P C -0.412 176.904 177.300 0.027 0.000 1.276 280 P CA -0.070 63.074 63.100 0.073 0.000 0.788 280 P CB 0.618 32.343 31.700 0.041 0.000 1.114 281 T N 0.662 115.197 114.554 -0.033 0.000 2.848 281 T HA 0.382 4.733 4.350 0.001 0.000 0.285 281 T C -0.375 174.222 174.700 -0.172 0.000 0.995 281 T CA -0.333 61.737 62.100 -0.051 0.000 0.970 281 T CB 0.749 69.613 68.868 -0.006 0.000 0.976 281 T HN 0.197 nan 8.240 nan 0.000 0.441 282 L N 3.314 124.384 121.223 -0.255 0.000 2.350 282 L HA 0.502 4.843 4.340 0.001 0.000 0.275 282 L C -0.250 176.504 176.870 -0.195 0.000 1.099 282 L CA 0.211 54.806 54.840 -0.407 0.000 0.808 282 L CB 0.957 42.545 42.059 -0.785 0.000 1.149 282 L HN 0.579 nan 8.230 nan 0.000 0.442 283 Q N 4.997 124.698 119.800 -0.165 0.000 2.290 283 Q HA 0.490 4.830 4.340 0.001 0.000 0.269 283 Q C -1.587 174.371 176.000 -0.069 0.000 1.016 283 Q CA -0.527 55.231 55.803 -0.075 0.000 0.754 283 Q CB 2.041 30.750 28.738 -0.049 0.000 1.247 283 Q HN 0.594 nan 8.270 nan 0.000 0.451 284 L N 1.757 122.940 121.223 -0.066 0.000 2.334 284 L HA 0.429 4.769 4.340 0.001 0.000 0.275 284 L C 0.354 177.174 176.870 -0.082 0.000 1.036 284 L CA -1.070 53.717 54.840 -0.089 0.000 0.807 284 L CB 1.003 42.873 42.059 -0.314 0.000 1.231 284 L HN 0.527 nan 8.230 nan 0.000 0.438 285 N N 3.962 122.628 118.700 -0.057 0.000 2.434 285 N HA 0.014 4.754 4.740 0.001 0.000 0.268 285 N C -1.576 173.957 175.510 0.038 0.000 1.256 285 N CA -1.326 51.667 53.050 -0.094 0.000 0.914 285 N CB 1.027 39.334 38.487 -0.301 0.000 1.088 285 N HN 0.359 nan 8.380 nan 0.000 0.478 286 P HA -0.106 nan 4.420 nan 0.000 0.217 286 P C 0.208 177.546 177.300 0.064 0.000 1.150 286 P CA 1.154 64.343 63.100 0.147 0.000 0.832 286 P CB 0.483 32.251 31.700 0.113 0.000 0.787 287 D N 0.116 120.532 120.400 0.026 0.000 2.123 287 D HA -0.060 4.581 4.640 0.001 0.000 0.200 287 D C 1.072 177.389 176.300 0.027 0.000 0.976 287 D CA 0.938 54.967 54.000 0.047 0.000 0.831 287 D CB -0.285 40.525 40.800 0.017 0.000 0.974 287 D HN 0.236 nan 8.370 nan 0.000 0.469 288 K N 0.348 120.699 120.400 -0.080 0.000 2.298 288 K HA 0.049 4.369 4.320 0.001 0.000 0.280 288 K C 0.609 177.240 176.600 0.053 0.000 1.032 288 K CA 0.066 56.321 56.287 -0.054 0.000 0.958 288 K CB 0.710 32.983 32.500 -0.378 0.000 0.978 288 K HN 0.049 nan 8.250 nan 0.000 0.472 289 H N 0.556 119.814 119.070 0.313 0.000 3.583 289 H HA 0.019 4.576 4.556 0.001 0.000 0.251 289 H C -0.517 174.930 175.328 0.199 0.000 1.060 289 H CA -0.157 56.035 56.048 0.239 0.000 1.159 289 H CB 0.835 30.591 29.762 -0.010 0.000 1.496 289 H HN 0.610 nan 8.280 nan 0.000 0.540 290 D N 2.426 123.004 120.400 0.297 0.000 2.374 290 D HA 0.028 4.668 4.640 0.001 0.000 0.240 290 D C 1.597 178.041 176.300 0.240 0.000 1.229 290 D CA -0.284 53.816 54.000 0.167 0.000 0.895 290 D CB 0.414 41.311 40.800 0.161 0.000 1.046 290 D HN 0.378 nan 8.370 nan 0.000 0.498 291 I N 0.196 120.736 120.570 -0.049 0.000 2.916 291 I HA -0.117 4.054 4.170 0.001 0.000 0.267 291 I C 1.066 177.256 176.117 0.121 0.000 1.263 291 I CA 0.635 61.812 61.300 -0.204 0.000 1.471 291 I CB -0.287 37.428 38.000 -0.476 0.000 1.089 291 I HN 0.060 nan 8.210 nan 0.000 0.468 292 F N 1.725 121.762 119.950 0.144 0.000 2.456 292 F HA 0.014 4.541 4.527 0.001 0.000 0.298 292 F C 1.530 177.406 175.800 0.127 0.000 1.104 292 F CA 0.719 58.810 58.000 0.153 0.000 1.435 292 F CB -0.683 38.368 39.000 0.085 0.000 1.078 292 F HN 0.171 nan 8.300 nan 0.000 0.546 293 D N -1.506 119.097 120.400 0.337 0.000 2.369 293 D HA 0.046 4.687 4.640 0.001 0.000 0.211 293 D C 0.089 176.556 176.300 0.278 0.000 1.077 293 D CA 0.080 54.202 54.000 0.204 0.000 0.842 293 D CB -0.133 40.756 40.800 0.148 0.000 0.947 293 D HN -0.100 nan 8.370 nan 0.000 0.509 294 F N 1.217 121.262 119.950 0.157 0.000 2.471 294 F HA 0.257 4.785 4.527 0.001 0.000 0.353 294 F C 0.843 176.751 175.800 0.180 0.000 1.113 294 F CA -0.108 57.968 58.000 0.127 0.000 1.262 294 F CB 0.731 39.787 39.000 0.093 0.000 1.146 294 F HN -0.221 nan 8.300 nan 0.000 0.578 295 D N 2.283 122.795 120.400 0.187 0.000 2.645 295 D HA 0.292 4.932 4.640 0.001 0.000 0.228 295 D C 0.910 177.255 176.300 0.075 0.000 1.148 295 D CA -0.459 53.643 54.000 0.171 0.000 0.860 295 D CB 1.180 42.071 40.800 0.150 0.000 1.548 295 D HN 0.263 nan 8.370 nan 0.000 0.460 296 M N 2.127 121.754 119.600 0.045 0.000 3.122 296 M HA -0.347 4.134 4.480 0.001 0.000 0.267 296 M C 1.593 177.888 176.300 -0.009 0.000 0.962 296 M CA 2.435 57.729 55.300 -0.010 0.000 1.010 296 M CB -2.173 30.412 32.600 -0.025 0.000 1.368 296 M HN 0.692 nan 8.290 nan 0.000 0.517 297 K N -0.173 120.218 120.400 -0.015 0.000 2.589 297 K HA -0.114 4.207 4.320 0.001 0.000 0.195 297 K C 0.676 177.232 176.600 -0.073 0.000 1.040 297 K CA 1.544 57.810 56.287 -0.034 0.000 0.950 297 K CB -0.466 32.015 32.500 -0.032 0.000 0.781 297 K HN 0.477 nan 8.250 nan 0.000 0.486 298 D N 0.540 120.879 120.400 -0.103 0.000 2.349 298 D HA 0.163 4.803 4.640 0.001 0.000 0.214 298 D C 0.006 176.309 176.300 0.005 0.000 1.063 298 D CA 0.260 54.135 54.000 -0.209 0.000 0.847 298 D CB 0.359 40.727 40.800 -0.720 0.000 0.933 298 D HN 0.277 nan 8.370 nan 0.000 0.513 299 I N 0.745 121.339 120.570 0.041 0.000 2.478 299 I HA 0.275 4.445 4.170 0.001 0.000 0.287 299 I C -0.285 175.851 176.117 0.033 0.000 1.042 299 I CA -0.614 60.717 61.300 0.052 0.000 1.067 299 I CB 2.096 40.132 38.000 0.059 0.000 1.233 299 I HN -0.481 nan 8.210 nan 0.000 0.431 300 K N 5.313 125.711 120.400 -0.003 0.000 2.426 300 K HA 0.667 4.987 4.320 0.001 0.000 0.251 300 K C -1.618 174.920 176.600 -0.104 0.000 0.941 300 K CA -0.991 55.291 56.287 -0.009 0.000 0.808 300 K CB 3.179 35.664 32.500 -0.025 0.000 1.265 300 K HN 0.267 nan 8.250 nan 0.000 0.432 301 L N 3.961 125.116 121.223 -0.114 0.000 2.298 301 L HA 0.462 4.803 4.340 0.001 0.000 0.284 301 L C -1.398 175.392 176.870 -0.134 0.000 1.013 301 L CA -0.386 54.276 54.840 -0.296 0.000 0.824 301 L CB 0.884 42.638 42.059 -0.508 0.000 1.221 301 L HN 0.482 nan 8.230 nan 0.000 0.418 302 L N 4.262 125.415 121.223 -0.117 0.000 2.334 302 L HA 0.537 4.878 4.340 0.001 0.000 0.272 302 L C 0.489 177.358 176.870 -0.003 0.000 1.020 302 L CA -1.110 53.707 54.840 -0.039 0.000 0.812 302 L CB 1.135 43.175 42.059 -0.033 0.000 1.264 302 L HN 0.715 nan 8.230 nan 0.000 0.439 303 N N -0.341 118.376 118.700 0.027 0.000 2.721 303 N HA -0.291 4.449 4.740 0.001 0.000 0.249 303 N C -0.924 174.649 175.510 0.105 0.000 1.072 303 N CA 0.423 53.500 53.050 0.046 0.000 0.710 303 N CB -1.355 37.151 38.487 0.033 0.000 0.993 303 N HN 0.484 nan 8.380 nan 0.000 0.547 304 Y N 1.602 121.873 120.300 -0.049 0.000 2.336 304 Y HA 0.450 5.001 4.550 0.001 0.000 0.335 304 Y C -0.303 175.583 175.900 -0.024 0.000 1.046 304 Y CA -1.324 56.748 58.100 -0.046 0.000 1.198 304 Y CB 0.909 39.327 38.460 -0.070 0.000 1.182 304 Y HN 0.106 nan 8.280 nan 0.000 0.502 305 D N 8.562 128.764 120.400 -0.329 0.000 2.381 305 D HA 0.298 4.939 4.640 0.001 0.000 0.245 305 D C -3.082 172.993 176.300 -0.376 0.000 1.297 305 D CA -1.395 52.413 54.000 -0.320 0.000 0.931 305 D CB 1.390 42.105 40.800 -0.142 0.000 1.334 305 D HN 0.294 nan 8.370 nan 0.000 0.535 306 P HA 0.363 nan 4.420 nan 0.000 0.286 306 P C -0.547 176.684 177.300 -0.115 0.000 1.292 306 P CA -0.510 62.411 63.100 -0.298 0.000 0.842 306 P CB 1.231 32.654 31.700 -0.462 0.000 1.207 307 Y N 0.013 120.247 120.300 -0.109 0.000 2.299 307 Y HA 0.238 4.788 4.550 0.001 0.000 0.335 307 Y C -1.251 174.624 175.900 -0.042 0.000 1.287 307 Y CA -1.660 56.408 58.100 -0.053 0.000 1.424 307 Y CB -0.759 37.693 38.460 -0.013 0.000 1.326 307 Y HN 0.299 nan 8.280 nan 0.000 0.567 308 P HA 0.049 nan 4.420 nan 0.000 0.271 308 P C -1.020 176.345 177.300 0.108 0.000 1.238 308 P CA -0.184 62.966 63.100 0.083 0.000 0.794 308 P CB 0.443 32.188 31.700 0.074 0.000 0.959 309 A N 1.487 124.360 122.820 0.088 0.000 2.351 309 A HA 0.435 4.755 4.320 0.001 0.000 0.257 309 A C 0.288 177.949 177.584 0.130 0.000 1.087 309 A CA -0.456 51.641 52.037 0.100 0.000 0.798 309 A CB -0.313 18.741 19.000 0.090 0.000 1.033 309 A HN 0.463 nan 8.150 nan 0.000 0.488 310 I N 2.314 122.988 120.570 0.173 0.000 2.390 310 I HA 0.215 4.386 4.170 0.001 0.000 0.283 310 I C 0.409 176.703 176.117 0.296 0.000 1.016 310 I CA -0.486 60.964 61.300 0.249 0.000 1.151 310 I CB 1.256 39.499 38.000 0.405 0.000 1.293 310 I HN 0.745 nan 8.210 nan 0.000 0.458 311 K N 6.690 127.213 120.400 0.205 0.000 2.270 311 K HA 0.739 5.060 4.320 0.001 0.000 0.276 311 K C -0.994 175.730 176.600 0.207 0.000 1.023 311 K CA -0.074 56.326 56.287 0.189 0.000 0.955 311 K CB 1.478 34.046 32.500 0.113 0.000 0.975 311 K HN 0.707 nan 8.250 nan 0.000 0.471 312 A N 4.462 127.434 122.820 0.252 0.000 2.589 312 A HA 0.486 4.806 4.320 0.001 0.000 0.296 312 A C -2.856 174.857 177.584 0.215 0.000 1.062 312 A CA -1.369 50.806 52.037 0.231 0.000 0.686 312 A CB 1.234 20.444 19.000 0.349 0.000 1.282 312 A HN 0.640 nan 8.150 nan 0.000 0.404 313 P HA 0.320 nan 4.420 nan 0.000 0.268 313 P C -0.519 176.795 177.300 0.024 0.000 1.205 313 P CA -0.087 62.995 63.100 -0.031 0.000 0.771 313 P CB 0.602 32.207 31.700 -0.157 0.000 0.858 314 V N 2.710 122.619 119.914 -0.009 0.000 2.498 314 V HA 0.416 4.537 4.120 0.001 0.000 0.279 314 V C 0.697 176.678 176.094 -0.188 0.000 1.048 314 V CA -0.649 61.644 62.300 -0.011 0.000 0.967 314 V CB 0.780 32.576 31.823 -0.045 0.000 0.988 314 V HN 0.698 nan 8.190 nan 0.000 0.473 315 A N 5.412 128.044 122.820 -0.314 0.000 2.388 315 A HA 0.719 5.040 4.320 0.001 0.000 0.257 315 A C -0.073 177.245 177.584 -0.444 0.000 1.095 315 A CA -0.032 51.669 52.037 -0.560 0.000 0.791 315 A CB 0.548 18.749 19.000 -1.332 0.000 1.029 315 A HN 1.425 nan 8.150 nan 0.000 0.489 316 V N 0.000 119.668 119.914 -0.411 0.000 2.409 316 V HA 0.000 4.121 4.120 0.001 0.000 0.244 316 V CA 0.000 62.042 62.300 -0.431 0.000 1.235 316 V CB 0.000 31.330 31.823 -0.822 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556