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 1nja_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 DIFLGVPFCI 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 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.360 55.300 0.101 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 L N 2.358 123.671 121.223 0.150 0.000 2.081 2 L HA -0.148 4.192 4.340 0.001 0.000 0.212 2 L C 1.989 179.051 176.870 0.321 0.000 1.080 2 L CA 2.704 57.672 54.840 0.214 0.000 0.754 2 L CB -0.363 41.807 42.059 0.186 0.000 0.893 2 L HN 0.860 nan 8.230 nan 0.000 0.433 3 E N -1.915 118.440 120.200 0.258 0.000 2.489 3 E HA -0.195 4.155 4.350 0.001 0.000 0.193 3 E C 1.790 178.590 176.600 0.333 0.000 1.057 3 E CA 0.186 56.780 56.400 0.324 0.000 0.866 3 E CB -0.153 29.666 29.700 0.198 0.000 0.916 3 E HN 0.468 nan 8.360 nan 0.000 0.500 4 Q N 1.823 121.761 119.800 0.231 0.000 2.112 4 Q HA -0.111 4.229 4.340 0.001 0.000 0.206 4 Q C -0.746 175.346 176.000 0.153 0.000 0.987 4 Q CA 2.139 58.038 55.803 0.161 0.000 0.858 4 Q CB -1.088 27.709 28.738 0.098 0.000 0.905 4 Q HN 0.306 nan 8.270 nan 0.000 0.420 5 P HA -0.190 nan 4.420 nan 0.000 0.216 5 P C 0.697 178.092 177.300 0.158 0.000 1.154 5 P CA 1.358 64.491 63.100 0.055 0.000 0.865 5 P CB -0.296 31.280 31.700 -0.207 0.000 0.789 6 Y N 0.098 120.530 120.300 0.220 0.000 2.200 6 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 6 Y C 2.015 177.971 175.900 0.094 0.000 1.137 6 Y CA 1.395 59.616 58.100 0.202 0.000 1.163 6 Y CB -0.964 37.655 38.460 0.265 0.000 0.988 6 Y HN -0.206 nan 8.280 nan 0.000 0.518 7 L N -0.125 121.178 121.223 0.133 0.000 2.046 7 L HA -0.231 4.110 4.340 0.001 0.000 0.208 7 L C 1.969 178.787 176.870 -0.087 0.000 1.077 7 L CA 1.531 56.384 54.840 0.021 0.000 0.747 7 L CB -0.584 41.536 42.059 0.102 0.000 0.896 7 L HN 0.193 nan 8.230 nan 0.000 0.432 8 D N -0.092 120.278 120.400 -0.050 0.000 2.219 8 D HA -0.149 4.492 4.640 0.001 0.000 0.205 8 D C 2.231 178.442 176.300 -0.149 0.000 0.970 8 D CA 0.866 54.826 54.000 -0.067 0.000 0.851 8 D CB 0.070 40.862 40.800 -0.014 0.000 0.943 8 D HN 0.281 nan 8.370 nan 0.000 0.488 9 L N 0.445 121.524 121.223 -0.241 0.000 2.072 9 L HA -0.099 4.241 4.340 0.001 0.000 0.205 9 L C 2.228 178.842 176.870 -0.427 0.000 1.079 9 L CA 1.072 55.644 54.840 -0.447 0.000 0.752 9 L CB -0.144 41.595 42.059 -0.533 0.000 0.906 9 L HN -0.049 nan 8.230 nan 0.000 0.436 10 A N -0.335 122.229 122.820 -0.427 0.000 1.877 10 A HA -0.208 4.113 4.320 0.001 0.000 0.216 10 A C 2.303 179.761 177.584 -0.210 0.000 1.186 10 A CA 1.416 53.259 52.037 -0.324 0.000 0.620 10 A CB -0.431 18.380 19.000 -0.315 0.000 0.822 10 A HN 0.238 nan 8.150 nan 0.000 0.443 11 K N 0.030 120.325 120.400 -0.175 0.000 2.009 11 K HA -0.170 4.150 4.320 0.001 0.000 0.210 11 K C 2.092 178.606 176.600 -0.143 0.000 1.049 11 K CA 1.899 58.108 56.287 -0.131 0.000 0.929 11 K CB -0.402 32.041 32.500 -0.096 0.000 0.714 11 K HN 0.555 nan 8.250 nan 0.000 0.440 12 K N 0.507 120.811 120.400 -0.160 0.000 2.020 12 K HA -0.149 4.172 4.320 0.001 0.000 0.212 12 K C 2.021 178.525 176.600 -0.159 0.000 1.050 12 K CA 1.683 57.878 56.287 -0.152 0.000 0.929 12 K CB -0.038 32.352 32.500 -0.183 0.000 0.714 12 K HN -0.080 nan 8.250 nan 0.000 0.443 13 V N 1.199 120.996 119.914 -0.195 0.000 2.295 13 V HA -0.237 3.883 4.120 0.001 0.000 0.246 13 V C 2.268 178.270 176.094 -0.153 0.000 1.049 13 V CA 1.432 63.643 62.300 -0.149 0.000 1.024 13 V CB -0.492 31.241 31.823 -0.150 0.000 0.648 13 V HN 0.334 nan 8.190 nan 0.000 0.447 14 L N 0.164 121.275 121.223 -0.187 0.000 2.191 14 L HA -0.153 4.188 4.340 0.001 0.000 0.212 14 L C 1.813 178.528 176.870 -0.258 0.000 1.103 14 L CA 1.991 56.680 54.840 -0.252 0.000 0.769 14 L CB -0.745 41.197 42.059 -0.194 0.000 0.908 14 L HN 0.341 nan 8.230 nan 0.000 0.438 15 D N -1.381 118.909 120.400 -0.182 0.000 2.338 15 D HA -0.015 4.626 4.640 0.001 0.000 0.224 15 D C 1.769 177.982 176.300 -0.146 0.000 0.967 15 D CA 0.836 54.745 54.000 -0.152 0.000 0.896 15 D CB 0.216 40.950 40.800 -0.110 0.000 1.028 15 D HN 0.424 nan 8.370 nan 0.000 0.493 16 E N 0.333 120.454 120.200 -0.132 0.000 2.473 16 E HA 0.231 4.581 4.350 0.001 0.000 0.204 16 E C 1.012 177.512 176.600 -0.167 0.000 0.994 16 E CA -0.187 56.134 56.400 -0.131 0.000 0.945 16 E CB 0.881 30.544 29.700 -0.061 0.000 0.990 16 E HN -0.002 nan 8.360 nan 0.000 0.493 17 G N 0.801 109.543 108.800 -0.096 0.000 2.441 17 G HA2 0.088 4.048 3.960 0.001 0.000 0.243 17 G HA3 0.088 4.048 3.960 0.001 0.000 0.243 17 G C -0.778 174.164 174.900 0.070 0.000 1.281 17 G CA -0.148 44.973 45.100 0.034 0.000 0.854 17 G HN 0.128 nan 8.290 nan 0.000 0.560 18 H N 0.011 119.191 119.070 0.183 0.000 2.483 18 H HA 0.393 4.950 4.556 0.001 0.000 0.338 18 H C -0.408 174.998 175.328 0.129 0.000 1.152 18 H CA -0.469 55.691 56.048 0.187 0.000 1.264 18 H CB 1.529 31.353 29.762 0.102 0.000 1.510 18 H HN 0.460 nan 8.280 nan 0.000 0.530 19 F N 1.811 121.771 119.950 0.017 0.000 2.471 19 F HA 0.247 4.774 4.527 0.001 0.000 0.353 19 F C 0.061 175.783 175.800 -0.130 0.000 1.113 19 F CA 0.078 57.914 58.000 -0.272 0.000 1.262 19 F CB 0.321 39.139 39.000 -0.303 0.000 1.146 19 F HN 0.379 nan 8.300 nan 0.000 0.578 20 K N 8.290 128.355 120.400 -0.558 0.000 2.565 20 K HA 0.419 4.740 4.320 0.001 0.000 0.249 20 K C -2.957 173.354 176.600 -0.482 0.000 0.958 20 K CA -2.098 54.003 56.287 -0.310 0.000 0.806 20 K CB 1.848 34.198 32.500 -0.250 0.000 1.194 20 K HN 0.257 nan 8.250 nan 0.000 0.434 21 P HA 0.042 nan 4.420 nan 0.000 0.272 21 P C -1.268 175.935 177.300 -0.161 0.000 1.230 21 P CA 0.130 63.174 63.100 -0.094 0.000 0.788 21 P CB 0.806 32.557 31.700 0.084 0.000 0.949 22 D N 0.221 120.540 120.400 -0.134 0.000 2.559 22 D HA 0.166 4.806 4.640 0.001 0.000 0.250 22 D C 0.955 177.110 176.300 -0.241 0.000 1.135 22 D CA -0.901 53.000 54.000 -0.165 0.000 0.955 22 D CB 1.604 42.306 40.800 -0.162 0.000 1.442 22 D HN 0.289 nan 8.370 nan 0.000 0.471 23 R N -0.079 120.295 120.500 -0.210 0.000 2.115 23 R HA -0.216 4.124 4.340 0.001 0.000 0.239 23 R C 1.985 178.045 176.300 -0.399 0.000 1.133 23 R CA 3.199 59.137 56.100 -0.270 0.000 0.935 23 R CB -1.142 29.107 30.300 -0.084 0.000 0.853 23 R HN 0.691 nan 8.270 nan 0.000 0.433 24 T N -3.008 111.461 114.554 -0.141 0.000 2.849 24 T HA -0.161 4.190 4.350 0.001 0.000 0.270 24 T C 0.275 174.976 174.700 0.001 0.000 1.066 24 T CA 1.863 63.941 62.100 -0.038 0.000 1.130 24 T CB -0.415 68.473 68.868 0.034 0.000 0.864 24 T HN 0.806 nan 8.240 nan 0.000 0.481 25 H N -0.808 118.300 119.070 0.064 0.000 3.282 25 H HA -0.102 4.454 4.556 0.001 0.000 0.202 25 H C 0.224 175.593 175.328 0.069 0.000 1.097 25 H CA 0.759 56.837 56.048 0.051 0.000 1.151 25 H CB -1.953 27.825 29.762 0.027 0.000 1.128 25 H HN 0.504 nan 8.280 nan 0.000 0.319 26 T N 0.713 115.363 114.554 0.160 0.000 3.332 26 T HA 0.487 4.837 4.350 0.001 0.000 0.385 26 T C 0.939 175.722 174.700 0.137 0.000 1.695 26 T CA 0.189 62.377 62.100 0.146 0.000 1.397 26 T CB -0.442 68.476 68.868 0.083 0.000 1.100 26 T HN 0.637 nan 8.240 nan 0.000 0.669 27 G N 3.437 112.265 108.800 0.046 0.000 2.996 27 G HA2 0.170 4.130 3.960 0.001 0.000 0.224 27 G HA3 0.170 4.130 3.960 0.001 0.000 0.224 27 G C 0.303 174.899 174.900 -0.507 0.000 1.104 27 G CA 0.539 45.436 45.100 -0.338 0.000 0.874 27 G HN 1.016 nan 8.290 nan 0.000 0.508 28 T N -1.286 112.743 114.554 -0.875 0.000 2.864 28 T HA 0.622 4.973 4.350 0.001 0.000 0.289 28 T C -1.067 173.172 174.700 -0.769 0.000 1.082 28 T CA -0.959 60.752 62.100 -0.649 0.000 1.009 28 T CB 1.763 70.282 68.868 -0.581 0.000 1.234 28 T HN 0.435 nan 8.240 nan 0.000 0.526 29 Y N 1.197 121.349 120.300 -0.246 0.000 2.335 29 Y HA 0.625 5.175 4.550 0.001 0.000 0.338 29 Y C 0.632 176.474 175.900 -0.096 0.000 0.977 29 Y CA -0.289 57.740 58.100 -0.118 0.000 1.114 29 Y CB 1.902 40.332 38.460 -0.050 0.000 1.182 29 Y HN 1.064 nan 8.280 nan 0.000 0.463 30 S N 4.247 119.987 115.700 0.066 0.000 2.588 30 S HA 0.893 5.364 4.470 0.001 0.000 0.275 30 S C -1.021 173.643 174.600 0.107 0.000 1.130 30 S CA -0.881 57.354 58.200 0.059 0.000 0.855 30 S CB 1.725 64.924 63.200 -0.002 0.000 1.116 30 S HN 0.631 nan 8.310 nan 0.000 0.472 31 I N -1.368 119.255 120.570 0.089 0.000 2.785 31 I HA 0.814 4.985 4.170 0.001 0.000 0.302 31 I C -1.696 174.536 176.117 0.193 0.000 1.069 31 I CA -1.145 60.228 61.300 0.122 0.000 1.045 31 I CB 1.964 39.982 38.000 0.030 0.000 1.236 31 I HN 0.641 nan 8.210 nan 0.000 0.429 32 F N 3.394 123.371 119.950 0.045 0.000 2.467 32 F HA 0.777 5.304 4.527 0.001 0.000 0.336 32 F C 0.361 176.208 175.800 0.078 0.000 1.123 32 F CA -0.209 57.825 58.000 0.057 0.000 0.964 32 F CB 1.387 40.413 39.000 0.043 0.000 1.136 32 F HN 0.958 nan 8.300 nan 0.000 0.447 33 G N 4.045 112.585 108.800 -0.434 0.000 3.445 33 G HA2 0.093 4.053 3.960 0.001 0.000 0.680 33 G HA3 0.093 4.053 3.960 0.001 0.000 0.680 33 G C -1.597 173.298 174.900 -0.009 0.000 0.972 33 G CA -0.217 44.699 45.100 -0.308 0.000 0.798 33 G HN 1.335 nan 8.290 nan 0.000 0.461 34 H N 0.587 119.620 119.070 -0.062 0.000 3.068 34 H HA 0.741 5.297 4.556 0.000 0.000 0.342 34 H C -0.816 174.568 175.328 0.093 0.000 1.284 34 H CA -0.251 55.800 56.048 0.005 0.000 1.181 34 H CB 1.913 31.646 29.762 -0.049 0.000 1.898 34 H HN 0.791 nan 8.280 nan 0.000 0.540 35 Q N 4.210 123.785 119.800 -0.375 0.000 2.309 35 Q HA 0.554 4.894 4.340 0.001 0.000 0.273 35 Q C -1.714 174.114 176.000 -0.287 0.000 1.040 35 Q CA -1.019 54.663 55.803 -0.202 0.000 0.834 35 Q CB 1.959 30.575 28.738 -0.204 0.000 1.345 35 Q HN 0.728 nan 8.270 nan 0.000 0.414 36 M N 1.555 121.062 119.600 -0.157 0.000 2.421 36 M HA 0.671 5.152 4.480 0.001 0.000 0.287 36 M C -1.731 174.312 176.300 -0.428 0.000 1.183 36 M CA -0.936 54.210 55.300 -0.256 0.000 0.916 36 M CB 2.605 35.126 32.600 -0.130 0.000 1.701 36 M HN 0.623 nan 8.290 nan 0.000 0.470 37 R N 1.590 121.775 120.500 -0.525 0.000 2.740 37 R HA 0.859 5.199 4.340 0.001 0.000 0.282 37 R C -2.034 173.905 176.300 -0.601 0.000 0.969 37 R CA -0.620 55.193 56.100 -0.478 0.000 0.918 37 R CB 1.650 31.800 30.300 -0.249 0.000 1.175 37 R HN 0.654 nan 8.270 nan 0.000 0.464 38 F N 0.503 120.428 119.950 -0.041 0.000 2.493 38 F HA 0.216 4.743 4.527 0.000 0.000 0.329 38 F C -0.111 175.718 175.800 0.049 0.000 1.126 38 F CA -1.025 56.997 58.000 0.036 0.000 0.937 38 F CB 1.964 41.021 39.000 0.095 0.000 1.146 38 F HN 0.539 nan 8.300 nan 0.000 0.442 39 D N 3.665 124.187 120.400 0.203 0.000 2.435 39 D HA 0.127 4.767 4.640 0.001 0.000 0.230 39 D C 0.877 177.275 176.300 0.162 0.000 1.215 39 D CA -0.054 54.034 54.000 0.146 0.000 0.947 39 D CB 0.699 41.561 40.800 0.103 0.000 1.048 39 D HN 0.374 nan 8.370 nan 0.000 0.512 40 L N 2.933 124.249 121.223 0.154 0.000 2.551 40 L HA -0.141 4.200 4.340 0.001 0.000 0.230 40 L C 2.330 179.312 176.870 0.187 0.000 1.163 40 L CA 1.079 56.007 54.840 0.145 0.000 0.826 40 L CB -0.967 41.104 42.059 0.020 0.000 0.943 40 L HN 0.430 nan 8.230 nan 0.000 0.452 41 S N -2.785 113.006 115.700 0.152 0.000 2.562 41 S HA -0.016 4.454 4.470 0.001 0.000 0.221 41 S C 1.828 176.507 174.600 0.131 0.000 0.975 41 S CA 0.087 58.374 58.200 0.144 0.000 0.918 41 S CB 0.062 63.329 63.200 0.112 0.000 0.772 41 S HN 0.164 nan 8.310 nan 0.000 0.531 42 K N 1.211 121.691 120.400 0.134 0.000 2.356 42 K HA 0.504 4.824 4.320 0.001 0.000 0.195 42 K C 0.995 177.670 176.600 0.126 0.000 1.037 42 K CA 0.594 56.952 56.287 0.117 0.000 1.014 42 K CB 0.511 33.078 32.500 0.112 0.000 0.815 42 K HN 0.547 nan 8.250 nan 0.000 0.507 43 G N -0.677 108.218 108.800 0.159 0.000 2.343 43 G HA2 0.127 4.087 3.960 0.001 0.000 0.289 43 G HA3 0.127 4.087 3.960 0.001 0.000 0.289 43 G C -1.906 173.133 174.900 0.231 0.000 1.295 43 G CA -1.078 44.123 45.100 0.169 0.000 0.869 43 G HN -0.058 nan 8.290 nan 0.000 0.522 44 F N 2.910 122.878 119.950 0.031 0.000 2.405 44 F HA 0.604 5.131 4.527 0.000 0.000 0.355 44 F C -1.374 174.397 175.800 -0.049 0.000 1.121 44 F CA -2.591 55.409 58.000 0.001 0.000 1.112 44 F CB 2.071 41.010 39.000 -0.102 0.000 1.126 44 F HN 0.157 nan 8.300 nan 0.000 0.481 45 P HA -0.026 nan 4.420 nan 0.000 0.262 45 P C -0.532 176.488 177.300 -0.467 0.000 1.647 45 P CA 0.211 63.009 63.100 -0.504 0.000 0.865 45 P CB -0.171 31.064 31.700 -0.775 0.000 1.834 46 L N 1.458 122.520 121.223 -0.269 0.000 2.255 46 L HA 0.247 4.587 4.340 0.001 0.000 0.289 46 L C 0.016 176.864 176.870 -0.037 0.000 1.046 46 L CA -0.998 53.726 54.840 -0.193 0.000 0.816 46 L CB 0.315 42.218 42.059 -0.260 0.000 1.197 46 L HN -0.115 nan 8.230 nan 0.000 0.427 47 L N 4.376 125.561 121.223 -0.065 0.000 2.678 47 L HA -0.052 4.288 4.340 0.001 0.000 0.285 47 L C 1.656 178.649 176.870 0.204 0.000 1.233 47 L CA 1.384 56.234 54.840 0.016 0.000 0.920 47 L CB 0.403 42.393 42.059 -0.116 0.000 1.176 47 L HN 0.898 nan 8.230 nan 0.000 0.495 48 T N -3.206 111.462 114.554 0.190 0.000 3.037 48 T HA -0.028 4.322 4.350 0.001 0.000 0.251 48 T C 1.311 176.147 174.700 0.227 0.000 1.079 48 T CA 0.487 62.694 62.100 0.178 0.000 1.067 48 T CB -0.215 68.742 68.868 0.149 0.000 0.948 48 T HN 0.653 nan 8.240 nan 0.000 0.496 49 T N -0.865 113.779 114.554 0.150 0.000 3.148 49 T HA 0.268 4.618 4.350 0.001 0.000 0.253 49 T C 0.339 175.068 174.700 0.048 0.000 1.134 49 T CA -0.147 61.965 62.100 0.019 0.000 1.051 49 T CB -0.255 68.585 68.868 -0.046 0.000 0.959 49 T HN 0.499 nan 8.240 nan 0.000 0.525 50 K N 0.690 121.155 120.400 0.108 0.000 2.580 50 K HA 0.235 4.556 4.320 0.001 0.000 0.258 50 K C -1.484 175.174 176.600 0.098 0.000 0.936 50 K CA -0.644 55.703 56.287 0.098 0.000 0.852 50 K CB 1.732 34.273 32.500 0.069 0.000 1.329 50 K HN 0.025 nan 8.250 nan 0.000 0.430 51 K N 3.432 123.890 120.400 0.097 0.000 2.436 51 K HA 0.140 4.461 4.320 0.001 0.000 0.282 51 K C -0.948 175.707 176.600 0.092 0.000 1.044 51 K CA -0.101 56.257 56.287 0.118 0.000 1.028 51 K CB 0.574 33.126 32.500 0.086 0.000 0.919 51 K HN 0.279 nan 8.250 nan 0.000 0.474 52 V N 7.627 127.608 119.914 0.112 0.000 2.448 52 V HA 0.284 4.404 4.120 0.001 0.000 0.295 52 V C -2.045 173.995 176.094 -0.090 0.000 1.025 52 V CA -1.797 60.434 62.300 -0.116 0.000 0.859 52 V CB 1.458 33.117 31.823 -0.273 0.000 0.988 52 V HN 0.836 nan 8.190 nan 0.000 0.431 53 P HA 0.090 nan 4.420 nan 0.000 0.271 53 P C 0.561 177.840 177.300 -0.035 0.000 1.380 53 P CA -0.071 63.025 63.100 -0.006 0.000 0.992 53 P CB 0.404 32.152 31.700 0.079 0.000 1.230 54 F N 4.396 124.245 119.950 -0.168 0.000 2.126 54 F HA -0.095 4.433 4.527 0.001 0.000 0.299 54 F C 2.287 178.033 175.800 -0.091 0.000 1.096 54 F CA 2.336 60.233 58.000 -0.170 0.000 1.255 54 F CB -0.826 38.048 39.000 -0.211 0.000 0.997 54 F HN 0.315 nan 8.300 nan 0.000 0.479 55 G N 0.511 109.308 108.800 -0.003 0.000 2.475 55 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 55 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 55 G C 1.785 176.620 174.900 -0.109 0.000 1.125 55 G CA 1.160 46.216 45.100 -0.074 0.000 0.755 55 G HN 0.443 nan 8.290 nan 0.000 0.565 56 L N -0.213 120.988 121.223 -0.036 0.000 2.156 56 L HA 0.103 4.443 4.340 0.001 0.000 0.208 56 L C 2.810 179.674 176.870 -0.010 0.000 1.095 56 L CA 0.329 55.183 54.840 0.022 0.000 0.770 56 L CB -0.283 41.881 42.059 0.175 0.000 0.914 56 L HN 0.217 nan 8.230 nan 0.000 0.439 57 I N 0.623 121.139 120.570 -0.091 0.000 2.142 57 I HA -0.325 3.846 4.170 0.001 0.000 0.240 57 I C 2.663 178.603 176.117 -0.295 0.000 1.078 57 I CA 1.641 62.853 61.300 -0.147 0.000 1.343 57 I CB -0.191 37.660 38.000 -0.248 0.000 1.046 57 I HN 0.323 nan 8.210 nan 0.000 0.405 58 K N 0.890 120.990 120.400 -0.500 0.000 2.062 58 K HA -0.095 4.226 4.320 0.001 0.000 0.205 58 K C 2.106 178.559 176.600 -0.245 0.000 1.051 58 K CA 1.669 57.708 56.287 -0.413 0.000 0.941 58 K CB -0.637 31.553 32.500 -0.517 0.000 0.719 58 K HN 0.300 nan 8.250 nan 0.000 0.440 59 S N 1.305 116.874 115.700 -0.218 0.000 2.383 59 S HA -0.232 4.239 4.470 0.001 0.000 0.229 59 S C 2.116 176.642 174.600 -0.123 0.000 1.030 59 S CA 1.371 59.446 58.200 -0.209 0.000 1.002 59 S CB -0.335 62.710 63.200 -0.258 0.000 0.829 59 S HN 0.507 nan 8.310 nan 0.000 0.467 60 E N 0.541 120.645 120.200 -0.161 0.000 2.107 60 E HA -0.096 4.255 4.350 0.001 0.000 0.191 60 E C 2.025 178.314 176.600 -0.517 0.000 0.982 60 E CA 0.930 57.198 56.400 -0.219 0.000 0.809 60 E CB -0.162 29.461 29.700 -0.129 0.000 0.756 60 E HN 0.494 nan 8.360 nan 0.000 0.459 61 L N 0.801 121.795 121.223 -0.382 0.000 2.056 61 L HA -0.159 4.182 4.340 0.001 0.000 0.207 61 L C 2.103 178.879 176.870 -0.156 0.000 1.078 61 L CA 1.235 55.900 54.840 -0.292 0.000 0.749 61 L CB -0.417 41.554 42.059 -0.147 0.000 0.901 61 L HN 0.186 nan 8.230 nan 0.000 0.433 62 L N -1.526 119.604 121.223 -0.154 0.000 2.131 62 L HA -0.212 4.129 4.340 0.001 0.000 0.210 62 L C 2.238 178.775 176.870 -0.554 0.000 1.092 62 L CA 1.509 56.200 54.840 -0.249 0.000 0.759 62 L CB -1.987 39.981 42.059 -0.152 0.000 0.903 62 L HN 0.573 nan 8.230 nan 0.000 0.435 63 W N 0.086 121.051 121.300 -0.558 0.000 2.358 63 W HA -0.240 4.421 4.660 0.000 0.000 0.303 63 W C 2.386 178.728 176.519 -0.295 0.000 1.208 63 W CA 1.205 58.185 57.345 -0.607 0.000 1.274 63 W CB -0.408 28.861 29.460 -0.317 0.000 1.138 63 W HN 0.047 nan 8.180 nan 0.000 0.515 64 F N 0.314 120.086 119.950 -0.296 0.000 2.102 64 F HA -0.152 4.375 4.527 0.001 0.000 0.298 64 F C 2.336 178.039 175.800 -0.162 0.000 1.105 64 F CA 1.158 58.905 58.000 -0.421 0.000 1.239 64 F CB -1.581 37.139 39.000 -0.466 0.000 0.991 64 F HN -0.174 nan 8.300 nan 0.000 0.474 65 L N -0.871 120.482 121.223 0.216 0.000 2.261 65 L HA -0.230 4.110 4.340 0.001 0.000 0.216 65 L C 1.876 178.873 176.870 0.211 0.000 1.114 65 L CA 1.330 56.364 54.840 0.323 0.000 0.777 65 L CB -0.876 41.414 42.059 0.385 0.000 0.910 65 L HN 0.343 nan 8.230 nan 0.000 0.440 66 H N -0.702 118.318 119.070 -0.084 0.000 2.539 66 H HA 0.096 4.652 4.556 0.000 0.000 0.267 66 H C 1.593 176.776 175.328 -0.241 0.000 0.982 66 H CA 0.121 56.056 56.048 -0.189 0.000 1.146 66 H CB 0.354 29.959 29.762 -0.261 0.000 1.382 66 H HN 0.457 nan 8.280 nan 0.000 0.577 67 G N 1.881 110.606 108.800 -0.124 0.000 2.179 67 G HA2 -0.286 3.674 3.960 0.001 0.000 0.257 67 G HA3 -0.286 3.674 3.960 0.001 0.000 0.257 67 G C -0.170 174.567 174.900 -0.272 0.000 1.010 67 G CA 0.500 45.492 45.100 -0.181 0.000 0.736 67 G HN 0.425 nan 8.290 nan 0.000 0.513 68 D N -0.194 119.968 120.400 -0.397 0.000 2.304 68 D HA 0.571 5.211 4.640 0.001 0.000 0.247 68 D C 1.632 177.459 176.300 -0.788 0.000 1.089 68 D CA 0.700 54.430 54.000 -0.450 0.000 0.910 68 D CB 1.004 41.578 40.800 -0.377 0.000 1.199 68 D HN 0.365 nan 8.370 nan 0.000 0.426 69 T N -0.700 113.628 114.554 -0.376 0.000 3.130 69 T HA 0.140 4.490 4.350 0.001 0.000 0.288 69 T C 0.427 175.274 174.700 0.244 0.000 0.936 69 T CA -0.621 61.294 62.100 -0.309 0.000 0.897 69 T CB -0.071 68.648 68.868 -0.247 0.000 1.178 69 T HN 0.219 nan 8.240 nan 0.000 0.543 70 N N 1.670 120.602 118.700 0.386 0.000 2.455 70 N HA 0.267 5.007 4.740 0.001 0.000 0.280 70 N C 0.931 176.692 175.510 0.418 0.000 1.055 70 N CA -0.538 52.725 53.050 0.355 0.000 0.961 70 N CB 0.987 39.605 38.487 0.218 0.000 1.121 70 N HN -0.033 nan 8.380 nan 0.000 0.476 71 I N 3.178 123.877 120.570 0.215 0.000 2.493 71 I HA -0.173 3.997 4.170 0.001 0.000 0.254 71 I C 2.374 178.472 176.117 -0.030 0.000 1.160 71 I CA 0.738 62.051 61.300 0.022 0.000 1.445 71 I CB -0.734 37.350 38.000 0.139 0.000 1.086 71 I HN 0.662 nan 8.210 nan 0.000 0.433 72 R N 0.654 121.179 120.500 0.043 0.000 2.103 72 R HA -0.268 4.072 4.340 0.001 0.000 0.242 72 R C 2.476 178.788 176.300 0.020 0.000 1.142 72 R CA 1.865 57.967 56.100 0.003 0.000 0.960 72 R CB -0.604 29.710 30.300 0.024 0.000 0.858 72 R HN 0.245 nan 8.270 nan 0.000 0.439 73 F N 1.165 121.098 119.950 -0.029 0.000 2.126 73 F HA -0.186 4.341 4.527 0.000 0.000 0.299 73 F C 1.809 177.582 175.800 -0.044 0.000 1.096 73 F CA 1.565 59.580 58.000 0.024 0.000 1.255 73 F CB -0.187 38.902 39.000 0.149 0.000 0.997 73 F HN 0.005 nan 8.300 nan 0.000 0.479 74 L N -0.253 120.826 121.223 -0.240 0.000 2.056 74 L HA -0.228 4.112 4.340 0.001 0.000 0.207 74 L C 2.507 179.178 176.870 -0.331 0.000 1.078 74 L CA 1.080 55.693 54.840 -0.378 0.000 0.749 74 L CB -0.805 40.953 42.059 -0.501 0.000 0.901 74 L HN 0.212 nan 8.230 nan 0.000 0.433 75 L N 0.003 121.045 121.223 -0.302 0.000 2.043 75 L HA -0.253 4.087 4.340 0.001 0.000 0.212 75 L C 2.690 179.390 176.870 -0.282 0.000 1.075 75 L CA 1.503 56.151 54.840 -0.320 0.000 0.752 75 L CB -0.672 41.262 42.059 -0.207 0.000 0.891 75 L HN 0.502 nan 8.230 nan 0.000 0.432 76 Q N -0.979 118.657 119.800 -0.274 0.000 2.515 76 Q HA -0.158 4.183 4.340 0.001 0.000 0.212 76 Q C 0.487 176.191 176.000 -0.493 0.000 0.970 76 Q CA 1.101 56.707 55.803 -0.328 0.000 0.941 76 Q CB -0.221 28.331 28.738 -0.311 0.000 0.998 76 Q HN 0.584 nan 8.270 nan 0.000 0.518 77 H N -0.201 118.641 119.070 -0.381 0.000 2.581 77 H HA 0.355 4.911 4.556 0.000 0.000 0.275 77 H C -0.373 174.797 175.328 -0.264 0.000 1.126 77 H CA -0.406 55.435 56.048 -0.344 0.000 1.097 77 H CB 0.701 30.183 29.762 -0.466 0.000 1.626 77 H HN 0.145 nan 8.280 nan 0.000 0.565 78 R N 0.065 120.443 120.500 -0.204 0.000 3.847 78 R HA -0.207 4.134 4.340 0.001 0.000 0.304 78 R C -0.366 175.790 176.300 -0.239 0.000 1.203 78 R CA 0.613 56.605 56.100 -0.181 0.000 0.835 78 R CB -1.680 28.596 30.300 -0.039 0.000 1.253 78 R HN 0.273 nan 8.270 nan 0.000 0.516 79 N N 0.581 119.083 118.700 -0.330 0.000 2.422 79 N HA 0.072 4.813 4.740 0.001 0.000 0.266 79 N C -0.172 175.103 175.510 -0.390 0.000 1.007 79 N CA -0.063 52.848 53.050 -0.231 0.000 0.941 79 N CB 0.586 38.973 38.487 -0.166 0.000 1.115 79 N HN 0.247 nan 8.380 nan 0.000 0.492 80 H N 4.191 123.252 119.070 -0.014 0.000 2.581 80 H HA 0.220 4.776 4.556 0.000 0.000 0.275 80 H C 1.425 176.766 175.328 0.021 0.000 1.126 80 H CA -0.147 55.899 56.048 -0.004 0.000 1.097 80 H CB 0.904 30.644 29.762 -0.038 0.000 1.626 80 H HN 0.539 nan 8.280 nan 0.000 0.565 81 I N -0.457 120.167 120.570 0.090 0.000 2.315 81 I HA -0.266 3.904 4.170 0.001 0.000 0.251 81 I C 1.052 177.153 176.117 -0.027 0.000 1.125 81 I CA 1.839 63.125 61.300 -0.022 0.000 1.392 81 I CB -0.032 37.918 38.000 -0.084 0.000 1.065 81 I HN 0.281 nan 8.210 nan 0.000 0.424 82 W N -0.044 121.330 121.300 0.124 0.000 3.005 82 W HA 0.154 4.815 4.660 0.000 0.000 0.374 82 W C 1.530 178.236 176.519 0.311 0.000 1.076 82 W CA -0.545 56.983 57.345 0.304 0.000 1.794 82 W CB -0.221 29.385 29.460 0.243 0.000 1.113 82 W HN -0.043 nan 8.180 nan 0.000 0.584 83 D N 1.105 121.730 120.400 0.376 0.000 2.116 83 D HA -0.220 4.420 4.640 0.001 0.000 0.193 83 D C 1.669 178.140 176.300 0.284 0.000 0.998 83 D CA 1.695 55.890 54.000 0.324 0.000 0.836 83 D CB -0.248 40.675 40.800 0.204 0.000 0.951 83 D HN 0.313 nan 8.370 nan 0.000 0.449 84 E N -0.366 119.944 120.200 0.182 0.000 2.114 84 E HA -0.220 4.130 4.350 0.001 0.000 0.199 84 E C 2.217 178.922 176.600 0.175 0.000 1.008 84 E CA 1.173 57.661 56.400 0.146 0.000 0.810 84 E CB -0.327 29.321 29.700 -0.087 0.000 0.739 84 E HN 0.490 nan 8.360 nan 0.000 0.456 85 W N 0.674 122.179 121.300 0.341 0.000 2.358 85 W HA -0.106 4.554 4.660 0.000 0.000 0.303 85 W C 2.650 179.342 176.519 0.289 0.000 1.208 85 W CA 0.772 58.308 57.345 0.318 0.000 1.274 85 W CB -0.327 29.358 29.460 0.374 0.000 1.138 85 W HN 0.087 nan 8.180 nan 0.000 0.515 86 A N -0.247 122.888 122.820 0.525 0.000 1.873 86 A HA -0.187 4.133 4.320 0.001 0.000 0.215 86 A C 1.796 179.453 177.584 0.121 0.000 1.186 86 A CA 1.331 53.633 52.037 0.441 0.000 0.616 86 A CB -1.252 18.137 19.000 0.649 0.000 0.823 86 A HN 0.281 nan 8.150 nan 0.000 0.442 87 F N 0.974 120.725 119.950 -0.330 0.000 2.126 87 F HA -0.184 4.343 4.527 0.001 0.000 0.299 87 F C 2.240 177.933 175.800 -0.177 0.000 1.096 87 F CA 1.969 59.605 58.000 -0.607 0.000 1.255 87 F CB -0.372 38.305 39.000 -0.538 0.000 0.997 87 F HN 0.507 nan 8.300 nan 0.000 0.479 88 E N 0.242 120.545 120.200 0.173 0.000 2.048 88 E HA -0.288 4.063 4.350 0.001 0.000 0.202 88 E C 2.208 178.843 176.600 0.059 0.000 1.021 88 E CA 1.784 58.305 56.400 0.201 0.000 0.825 88 E CB -0.088 29.769 29.700 0.261 0.000 0.756 88 E HN 0.217 nan 8.360 nan 0.000 0.454 89 K N 0.608 121.093 120.400 0.142 0.000 2.032 89 K HA -0.192 4.128 4.320 0.001 0.000 0.209 89 K C 1.954 178.630 176.600 0.127 0.000 1.048 89 K CA 1.479 57.867 56.287 0.167 0.000 0.927 89 K CB -1.003 31.657 32.500 0.268 0.000 0.712 89 K HN 0.548 nan 8.250 nan 0.000 0.441 90 W N 1.846 123.057 121.300 -0.149 0.000 2.333 90 W HA -0.218 4.442 4.660 0.001 0.000 0.316 90 W C 1.609 177.851 176.519 -0.461 0.000 1.215 90 W CA 1.229 58.325 57.345 -0.414 0.000 1.278 90 W CB -0.394 28.733 29.460 -0.555 0.000 1.154 90 W HN -0.192 nan 8.180 nan 0.000 0.486 91 V N 1.879 121.098 119.914 -1.158 0.000 2.343 91 V HA -0.208 3.912 4.120 0.001 0.000 0.247 91 V C 1.919 177.704 176.094 -0.515 0.000 1.051 91 V CA 1.850 63.362 62.300 -1.314 0.000 1.036 91 V CB -0.886 30.166 31.823 -1.286 0.000 0.654 91 V HN -0.027 nan 8.190 nan 0.000 0.451 92 K N 1.211 121.444 120.400 -0.279 0.000 2.751 92 K HA 0.271 4.591 4.320 0.001 0.000 0.252 92 K C -0.419 176.146 176.600 -0.058 0.000 1.277 92 K CA 0.301 56.529 56.287 -0.099 0.000 1.226 92 K CB 0.006 32.489 32.500 -0.029 0.000 1.658 92 K HN 0.405 nan 8.250 nan 0.000 0.303 93 S N 0.491 116.133 115.700 -0.096 0.000 2.552 93 S HA 0.149 4.619 4.470 0.001 0.000 0.272 93 S C 0.082 174.673 174.600 -0.014 0.000 1.150 93 S CA -0.598 57.602 58.200 -0.001 0.000 0.849 93 S CB 1.009 64.285 63.200 0.127 0.000 1.113 93 S HN 0.435 nan 8.310 nan 0.000 0.458 94 D N 1.827 122.268 120.400 0.068 0.000 2.472 94 D HA -0.219 4.422 4.640 0.001 0.000 0.194 94 D C 1.661 177.976 176.300 0.024 0.000 1.023 94 D CA 2.057 56.108 54.000 0.086 0.000 0.869 94 D CB 0.018 40.890 40.800 0.121 0.000 0.997 94 D HN 0.596 nan 8.370 nan 0.000 0.463 95 E N -0.352 119.863 120.200 0.025 0.000 2.118 95 E HA -0.172 4.178 4.350 0.001 0.000 0.195 95 E C 0.259 176.592 176.600 -0.445 0.000 0.992 95 E CA 0.283 56.623 56.400 -0.100 0.000 0.804 95 E CB -0.348 29.592 29.700 0.400 0.000 0.741 95 E HN 0.389 nan 8.360 nan 0.000 0.458 96 Y N 2.213 122.042 120.300 -0.785 0.000 2.770 96 Y HA -0.104 4.447 4.550 0.001 0.000 0.342 96 Y C -0.764 175.016 175.900 -0.200 0.000 1.221 96 Y CA 0.214 57.764 58.100 -0.916 0.000 1.560 96 Y CB -0.269 37.446 38.460 -1.241 0.000 1.213 96 Y HN -0.039 nan 8.280 nan 0.000 0.525 97 H N 4.587 123.307 119.070 -0.584 0.000 2.800 97 H HA 0.686 5.243 4.556 0.001 0.000 0.322 97 H C 0.405 175.358 175.328 -0.626 0.000 0.979 97 H CA -0.533 55.212 56.048 -0.505 0.000 1.277 97 H CB 1.181 30.843 29.762 -0.165 0.000 1.484 97 H HN 0.862 nan 8.280 nan 0.000 0.512 98 G N 2.689 111.097 108.800 -0.654 0.000 2.336 98 G HA2 0.201 4.161 3.960 0.001 0.000 0.286 98 G HA3 0.201 4.161 3.960 0.001 0.000 0.286 98 G C -2.615 172.158 174.900 -0.210 0.000 1.269 98 G CA -0.965 43.923 45.100 -0.354 0.000 0.873 98 G HN 0.364 nan 8.290 nan 0.000 0.494 99 P HA 0.247 nan 4.420 nan 0.000 0.272 99 P C -0.606 176.844 177.300 0.250 0.000 1.248 99 P CA -0.101 63.106 63.100 0.177 0.000 0.799 99 P CB 0.407 32.271 31.700 0.273 0.000 0.997 100 D N 0.932 121.473 120.400 0.235 0.000 2.671 100 D HA 0.028 4.668 4.640 0.001 0.000 0.228 100 D C 0.271 176.763 176.300 0.320 0.000 1.102 100 D CA 0.149 54.272 54.000 0.205 0.000 1.044 100 D CB -0.617 40.239 40.800 0.092 0.000 1.113 100 D HN 0.067 nan 8.370 nan 0.000 0.480 101 M N 1.054 120.916 119.600 0.438 0.000 2.941 101 M HA -0.002 4.478 4.480 0.001 0.000 0.199 101 M C 0.574 177.108 176.300 0.391 0.000 1.245 101 M CA 0.401 55.995 55.300 0.490 0.000 1.137 101 M CB -1.421 31.313 32.600 0.223 0.000 1.712 101 M HN 0.064 nan 8.290 nan 0.000 0.433 102 T N 0.064 114.761 114.554 0.238 0.000 2.799 102 T HA 0.216 4.566 4.350 0.001 0.000 0.286 102 T C 0.453 175.177 174.700 0.040 0.000 0.973 102 T CA -0.079 62.097 62.100 0.127 0.000 1.035 102 T CB 0.606 69.503 68.868 0.048 0.000 0.932 102 T HN 0.573 nan 8.240 nan 0.000 0.469 103 D N 2.765 123.146 120.400 -0.032 0.000 3.017 103 D HA -0.206 4.435 4.640 0.001 0.000 0.220 103 D C 0.597 176.804 176.300 -0.154 0.000 1.141 103 D CA 1.389 55.295 54.000 -0.156 0.000 0.848 103 D CB -1.839 38.877 40.800 -0.139 0.000 1.102 103 D HN 0.621 nan 8.370 nan 0.000 0.427 104 F N -1.554 118.395 119.950 -0.001 0.000 2.192 104 F HA 0.070 4.598 4.527 0.000 0.000 0.301 104 F C 2.247 177.958 175.800 -0.149 0.000 1.079 104 F CA 1.246 59.273 58.000 0.045 0.000 1.303 104 F CB -1.099 37.881 39.000 -0.034 0.000 1.024 104 F HN 0.043 nan 8.300 nan 0.000 0.494 105 G N -0.175 108.210 108.800 -0.691 0.000 2.450 105 G HA2 -0.223 3.737 3.960 0.001 0.000 0.220 105 G HA3 -0.223 3.737 3.960 0.001 0.000 0.220 105 G C 1.536 176.324 174.900 -0.186 0.000 1.130 105 G CA 1.282 46.122 45.100 -0.435 0.000 0.760 105 G HN 0.576 nan 8.290 nan 0.000 0.557 106 H N -0.312 118.652 119.070 -0.176 0.000 2.406 106 H HA 0.142 4.699 4.556 0.001 0.000 0.304 106 H C 2.917 178.229 175.328 -0.026 0.000 1.042 106 H CA 0.261 56.255 56.048 -0.090 0.000 1.360 106 H CB 0.401 30.103 29.762 -0.100 0.000 1.448 106 H HN 0.242 nan 8.280 nan 0.000 0.553 107 R N 1.065 121.612 120.500 0.079 0.000 2.127 107 R HA -0.120 4.220 4.340 0.001 0.000 0.238 107 R C 2.619 179.084 176.300 0.274 0.000 1.134 107 R CA 1.575 57.691 56.100 0.027 0.000 0.975 107 R CB -0.097 29.994 30.300 -0.347 0.000 0.865 107 R HN 0.287 nan 8.270 nan 0.000 0.447 108 S N 0.339 116.270 115.700 0.386 0.000 2.355 108 S HA -0.154 4.317 4.470 0.001 0.000 0.222 108 S C 2.002 176.737 174.600 0.224 0.000 1.031 108 S CA 0.570 59.008 58.200 0.395 0.000 0.993 108 S CB -0.168 63.193 63.200 0.268 0.000 0.859 108 S HN 0.166 nan 8.310 nan 0.000 0.453 109 Q N 1.538 121.414 119.800 0.128 0.000 2.119 109 Q HA -0.005 4.335 4.340 0.001 0.000 0.201 109 Q C 2.085 178.126 176.000 0.068 0.000 0.972 109 Q CA 1.179 57.025 55.803 0.071 0.000 0.847 109 Q CB -0.280 28.449 28.738 -0.015 0.000 0.903 109 Q HN 0.657 nan 8.270 nan 0.000 0.433 110 K N -0.186 120.260 120.400 0.077 0.000 2.000 110 K HA -0.213 4.108 4.320 0.001 0.000 0.218 110 K C 1.503 178.142 176.600 0.066 0.000 1.053 110 K CA 2.294 58.620 56.287 0.066 0.000 0.946 110 K CB -0.026 32.511 32.500 0.061 0.000 0.723 110 K HN 0.448 nan 8.250 nan 0.000 0.446 111 D N -1.340 119.111 120.400 0.086 0.000 3.221 111 D HA -0.032 4.608 4.640 0.001 0.000 0.622 111 D C -2.106 174.245 176.300 0.085 0.000 0.388 111 D CA -0.290 53.753 54.000 0.071 0.000 1.080 111 D CB -1.613 39.217 40.800 0.050 0.000 1.329 111 D HN 0.226 nan 8.370 nan 0.000 0.272 112 P HA 0.200 nan 4.420 nan 0.000 0.271 112 P C 0.528 177.915 177.300 0.146 0.000 1.212 112 P CA 1.049 64.230 63.100 0.135 0.000 0.788 112 P CB 0.629 32.432 31.700 0.173 0.000 0.865 113 E N -0.232 120.044 120.200 0.126 0.000 2.333 113 E HA -0.188 4.163 4.350 0.001 0.000 0.198 113 E C 1.617 178.294 176.600 0.129 0.000 1.007 113 E CA 0.763 57.219 56.400 0.094 0.000 0.845 113 E CB -1.103 28.645 29.700 0.080 0.000 0.766 113 E HN 0.444 nan 8.360 nan 0.000 0.507 114 F N 2.061 122.049 119.950 0.063 0.000 2.147 114 F HA -0.235 4.292 4.527 0.001 0.000 0.301 114 F C 2.234 178.123 175.800 0.148 0.000 1.084 114 F CA 1.446 59.511 58.000 0.108 0.000 1.268 114 F CB -0.648 38.417 39.000 0.108 0.000 1.009 114 F HN 0.110 nan 8.300 nan 0.000 0.486 115 A N 0.465 123.289 122.820 0.006 0.000 1.927 115 A HA -0.185 4.135 4.320 0.001 0.000 0.220 115 A C 2.487 179.922 177.584 -0.249 0.000 1.185 115 A CA 2.351 54.314 52.037 -0.123 0.000 0.639 115 A CB -1.644 17.259 19.000 -0.162 0.000 0.820 115 A HN 0.564 nan 8.150 nan 0.000 0.451 116 A N -0.687 122.028 122.820 -0.176 0.000 1.873 116 A HA 0.044 4.364 4.320 0.001 0.000 0.215 116 A C 2.239 179.767 177.584 -0.093 0.000 1.186 116 A CA 1.761 53.718 52.037 -0.133 0.000 0.616 116 A CB -0.987 17.969 19.000 -0.073 0.000 0.823 116 A HN 0.478 nan 8.150 nan 0.000 0.442 117 V N -0.924 118.931 119.914 -0.098 0.000 2.287 117 V HA -0.304 3.817 4.120 0.001 0.000 0.248 117 V C 2.386 178.415 176.094 -0.108 0.000 1.053 117 V CA 2.237 64.501 62.300 -0.060 0.000 1.027 117 V CB -1.271 30.567 31.823 0.025 0.000 0.646 117 V HN 0.695 nan 8.190 nan 0.000 0.447 118 Y N 1.308 121.309 120.300 -0.498 0.000 2.049 118 Y HA -0.279 4.271 4.550 0.001 0.000 0.277 118 Y C 2.698 178.457 175.900 -0.235 0.000 1.143 118 Y CA 1.953 59.796 58.100 -0.430 0.000 1.115 118 Y CB -1.149 36.969 38.460 -0.570 0.000 0.975 118 Y HN 0.374 nan 8.280 nan 0.000 0.487 119 H N -0.530 118.185 119.070 -0.591 0.000 2.460 119 H HA -0.145 4.411 4.556 0.000 0.000 0.297 119 H C 1.878 176.956 175.328 -0.417 0.000 1.103 119 H CA 1.083 56.763 56.048 -0.612 0.000 1.292 119 H CB 0.266 29.820 29.762 -0.347 0.000 1.376 119 H HN 0.451 nan 8.280 nan 0.000 0.531 120 E N 0.738 120.852 120.200 -0.142 0.000 2.051 120 E HA -0.092 4.259 4.350 0.001 0.000 0.189 120 E C 2.235 178.801 176.600 -0.057 0.000 0.979 120 E CA 0.354 56.706 56.400 -0.080 0.000 0.803 120 E CB 0.045 29.734 29.700 -0.018 0.000 0.761 120 E HN 0.477 nan 8.360 nan 0.000 0.451 121 E N 0.555 120.753 120.200 -0.004 0.000 2.085 121 E HA -0.183 4.168 4.350 0.001 0.000 0.194 121 E C 2.018 178.664 176.600 0.077 0.000 0.994 121 E CA 0.837 57.352 56.400 0.192 0.000 0.801 121 E CB -0.255 29.700 29.700 0.425 0.000 0.743 121 E HN 0.138 nan 8.360 nan 0.000 0.453 122 M N 0.911 120.212 119.600 -0.499 0.000 2.086 122 M HA -0.073 4.407 4.480 0.001 0.000 0.261 122 M C 2.101 178.232 176.300 -0.282 0.000 1.067 122 M CA 1.874 56.673 55.300 -0.835 0.000 1.116 122 M CB -0.520 31.282 32.600 -1.329 0.000 1.348 122 M HN 0.030 nan 8.290 nan 0.000 0.407 123 A N -0.527 122.141 122.820 -0.254 0.000 1.978 123 A HA -0.224 4.096 4.320 0.001 0.000 0.220 123 A C 2.221 179.779 177.584 -0.043 0.000 1.170 123 A CA 2.139 54.094 52.037 -0.137 0.000 0.636 123 A CB -0.739 18.186 19.000 -0.126 0.000 0.810 123 A HN 0.594 nan 8.150 nan 0.000 0.448 124 K N -1.369 119.036 120.400 0.008 0.000 1.984 124 K HA -0.084 4.236 4.320 0.001 0.000 0.209 124 K C 1.741 178.355 176.600 0.024 0.000 1.046 124 K CA 1.567 57.877 56.287 0.039 0.000 0.934 124 K CB -0.399 32.174 32.500 0.121 0.000 0.717 124 K HN 0.397 nan 8.250 nan 0.000 0.438 125 F N 2.222 122.152 119.950 -0.035 0.000 2.091 125 F HA -0.291 4.236 4.527 0.000 0.000 0.299 125 F C 1.536 177.307 175.800 -0.048 0.000 1.103 125 F CA 1.998 59.942 58.000 -0.094 0.000 1.228 125 F CB -0.325 38.748 39.000 0.121 0.000 0.984 125 F HN 0.148 nan 8.300 nan 0.000 0.477 126 D N 0.186 120.611 120.400 0.042 0.000 2.149 126 D HA -0.205 4.435 4.640 0.001 0.000 0.198 126 D C 1.834 178.062 176.300 -0.119 0.000 0.990 126 D CA 1.778 55.746 54.000 -0.053 0.000 0.839 126 D CB -0.553 40.280 40.800 0.054 0.000 0.948 126 D HN 0.468 nan 8.370 nan 0.000 0.460 127 D N -0.619 119.734 120.400 -0.078 0.000 2.183 127 D HA -0.047 4.594 4.640 0.001 0.000 0.203 127 D C 2.020 178.305 176.300 -0.025 0.000 0.969 127 D CA 0.568 54.569 54.000 0.002 0.000 0.842 127 D CB 0.318 41.130 40.800 0.018 0.000 0.957 127 D HN -0.102 nan 8.370 nan 0.000 0.484 128 R N 0.149 120.504 120.500 -0.241 0.000 2.070 128 R HA -0.089 4.251 4.340 0.001 0.000 0.232 128 R C 2.369 178.536 176.300 -0.223 0.000 1.138 128 R CA 0.882 56.734 56.100 -0.414 0.000 0.936 128 R CB -1.008 28.622 30.300 -1.117 0.000 0.839 128 R HN 0.189 nan 8.270 nan 0.000 0.429 129 V N 1.645 121.427 119.914 -0.220 0.000 2.317 129 V HA -0.258 3.862 4.120 0.001 0.000 0.251 129 V C 2.343 178.346 176.094 -0.150 0.000 1.065 129 V CA 1.671 63.890 62.300 -0.134 0.000 1.049 129 V CB -0.485 31.128 31.823 -0.351 0.000 0.651 129 V HN 0.204 nan 8.190 nan 0.000 0.450 130 L N -1.124 119.948 121.223 -0.251 0.000 2.376 130 L HA -0.025 4.315 4.340 0.001 0.000 0.219 130 L C 1.826 178.291 176.870 -0.674 0.000 1.133 130 L CA 1.950 56.520 54.840 -0.450 0.000 0.816 130 L CB -0.498 41.224 42.059 -0.562 0.000 0.933 130 L HN 0.534 nan 8.230 nan 0.000 0.449 131 H N -3.947 115.081 119.070 -0.069 0.000 3.436 131 H HA 0.253 4.810 4.556 0.001 0.000 0.244 131 H C 0.106 175.411 175.328 -0.039 0.000 1.009 131 H CA -0.267 55.748 56.048 -0.055 0.000 1.129 131 H CB 0.517 30.237 29.762 -0.070 0.000 1.473 131 H HN 0.052 nan 8.280 nan 0.000 0.510 132 D N 1.443 121.873 120.400 0.050 0.000 2.441 132 D HA -0.002 4.638 4.640 0.001 0.000 0.221 132 D C -0.068 176.284 176.300 0.087 0.000 1.156 132 D CA -0.004 54.028 54.000 0.054 0.000 0.896 132 D CB 0.830 41.638 40.800 0.013 0.000 1.028 132 D HN 0.201 nan 8.370 nan 0.000 0.509 133 D N 2.598 123.035 120.400 0.062 0.000 2.158 133 D HA -0.176 4.464 4.640 0.001 0.000 0.197 133 D C 1.861 178.198 176.300 0.061 0.000 0.995 133 D CA 1.209 55.240 54.000 0.051 0.000 0.846 133 D CB 0.235 41.057 40.800 0.037 0.000 0.941 133 D HN 0.540 nan 8.370 nan 0.000 0.456 134 A N -0.652 122.219 122.820 0.083 0.000 1.929 134 A HA -0.066 4.254 4.320 0.001 0.000 0.216 134 A C 1.988 179.635 177.584 0.106 0.000 1.176 134 A CA 0.574 52.659 52.037 0.079 0.000 0.628 134 A CB -0.713 18.340 19.000 0.089 0.000 0.816 134 A HN 0.241 nan 8.150 nan 0.000 0.444 135 F N 0.820 120.773 119.950 0.005 0.000 2.128 135 F HA 0.026 4.554 4.527 0.000 0.000 0.295 135 F C 2.605 178.410 175.800 0.009 0.000 1.100 135 F CA 0.993 59.016 58.000 0.038 0.000 1.260 135 F CB -0.481 38.497 39.000 -0.036 0.000 1.009 135 F HN 0.251 nan 8.300 nan 0.000 0.476 136 A N 0.469 123.359 122.820 0.116 0.000 1.873 136 A HA -0.227 4.093 4.320 0.001 0.000 0.218 136 A C 2.393 179.961 177.584 -0.027 0.000 1.193 136 A CA 2.370 54.417 52.037 0.017 0.000 0.629 136 A CB -1.676 17.339 19.000 0.026 0.000 0.826 136 A HN 0.488 nan 8.150 nan 0.000 0.447 137 A N -0.889 121.916 122.820 -0.025 0.000 1.972 137 A HA -0.145 4.175 4.320 0.001 0.000 0.219 137 A C 2.116 179.628 177.584 -0.120 0.000 1.169 137 A CA 2.122 54.130 52.037 -0.048 0.000 0.635 137 A CB -0.356 18.626 19.000 -0.030 0.000 0.810 137 A HN 0.608 nan 8.150 nan 0.000 0.446 138 K N -2.220 118.048 120.400 -0.221 0.000 2.067 138 K HA -0.016 4.305 4.320 0.001 0.000 0.203 138 K C 1.298 177.562 176.600 -0.561 0.000 1.048 138 K CA 1.259 57.278 56.287 -0.447 0.000 0.954 138 K CB -0.126 31.995 32.500 -0.632 0.000 0.737 138 K HN 0.484 nan 8.250 nan 0.000 0.444 139 Y N -1.368 118.773 120.300 -0.264 0.000 2.462 139 Y HA 0.298 4.848 4.550 0.000 0.000 0.253 139 Y C 1.904 177.833 175.900 0.048 0.000 1.095 139 Y CA 0.240 58.256 58.100 -0.140 0.000 1.283 139 Y CB 0.571 38.820 38.460 -0.352 0.000 1.138 139 Y HN 0.161 nan 8.280 nan 0.000 0.522 140 G N -0.842 108.012 108.800 0.089 0.000 2.683 140 G HA2 -0.116 3.844 3.960 0.001 0.000 0.213 140 G HA3 -0.116 3.844 3.960 0.001 0.000 0.213 140 G C -0.062 174.936 174.900 0.163 0.000 1.142 140 G CA 0.107 45.294 45.100 0.145 0.000 0.793 140 G HN 0.135 nan 8.290 nan 0.000 0.534 141 D N 0.492 120.952 120.400 0.099 0.000 2.325 141 D HA 0.205 4.846 4.640 0.001 0.000 0.251 141 D C 1.470 177.824 176.300 0.089 0.000 1.196 141 D CA -0.289 53.758 54.000 0.079 0.000 0.866 141 D CB 0.971 41.777 40.800 0.011 0.000 1.101 141 D HN 0.037 nan 8.370 nan 0.000 0.476 142 L N 3.264 124.546 121.223 0.099 0.000 2.418 142 L HA 0.205 4.546 4.340 0.001 0.000 0.218 142 L C 1.916 178.762 176.870 -0.040 0.000 1.125 142 L CA 0.439 55.324 54.840 0.075 0.000 0.835 142 L CB -0.590 41.524 42.059 0.091 0.000 0.953 142 L HN 0.762 nan 8.230 nan 0.000 0.454 143 G N 0.854 109.601 108.800 -0.087 0.000 2.866 143 G HA2 -0.327 3.633 3.960 0.001 0.000 0.274 143 G HA3 -0.327 3.633 3.960 0.001 0.000 0.274 143 G C -0.007 174.754 174.900 -0.232 0.000 1.413 143 G CA -0.166 44.843 45.100 -0.152 0.000 0.997 143 G HN 0.091 nan 8.290 nan 0.000 0.559 144 L N 1.406 122.470 121.223 -0.264 0.000 2.385 144 L HA 0.652 4.993 4.340 0.001 0.000 0.285 144 L C 0.584 177.223 176.870 -0.385 0.000 1.125 144 L CA -0.090 54.551 54.840 -0.332 0.000 0.890 144 L CB 0.771 42.624 42.059 -0.343 0.000 1.251 144 L HN 0.613 nan 8.230 nan 0.000 0.445 145 V N 2.218 121.857 119.914 -0.458 0.000 3.181 145 V HA 0.288 4.408 4.120 0.001 0.000 0.308 145 V C 0.591 176.255 176.094 -0.717 0.000 1.214 145 V CA -0.437 61.491 62.300 -0.619 0.000 1.053 145 V CB 1.891 33.334 31.823 -0.633 0.000 1.069 145 V HN 0.529 nan 8.190 nan 0.000 0.441 146 Y N 2.600 122.434 120.300 -0.776 0.000 2.172 146 Y HA -0.218 4.332 4.550 0.001 0.000 0.280 146 Y C 2.315 177.496 175.900 -1.200 0.000 1.209 146 Y CA 2.577 59.945 58.100 -1.221 0.000 1.171 146 Y CB -1.008 36.179 38.460 -2.121 0.000 0.965 146 Y HN 0.800 nan 8.280 nan 0.000 0.520 147 G N -0.924 107.367 108.800 -0.849 0.000 2.421 147 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 147 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 147 G C 1.806 176.523 174.900 -0.306 0.000 1.171 147 G CA 1.390 46.157 45.100 -0.555 0.000 0.775 147 G HN 0.507 nan 8.290 nan 0.000 0.543 148 S N -0.088 115.422 115.700 -0.316 0.000 2.414 148 S HA -0.025 4.445 4.470 0.001 0.000 0.227 148 S C 2.165 176.746 174.600 -0.032 0.000 1.022 148 S CA 1.291 59.397 58.200 -0.157 0.000 0.958 148 S CB -0.161 62.924 63.200 -0.191 0.000 0.797 148 S HN 0.390 nan 8.310 nan 0.000 0.493 149 Q N 0.269 120.033 119.800 -0.061 0.000 2.016 149 Q HA 0.018 4.358 4.340 0.001 0.000 0.200 149 Q C 1.782 178.071 176.000 0.482 0.000 0.978 149 Q CA 1.826 57.745 55.803 0.192 0.000 0.833 149 Q CB -0.236 28.594 28.738 0.155 0.000 0.895 149 Q HN 0.661 nan 8.270 nan 0.000 0.427 150 W N 0.348 121.739 121.300 0.151 0.000 2.381 150 W HA -0.027 4.633 4.660 0.000 0.000 0.301 150 W C 1.584 178.172 176.519 0.115 0.000 1.205 150 W CA 0.907 58.351 57.345 0.166 0.000 1.285 150 W CB -0.291 29.273 29.460 0.174 0.000 1.133 150 W HN 0.132 nan 8.180 nan 0.000 0.521 151 R N -0.854 119.817 120.500 0.284 0.000 2.397 151 R HA 0.427 4.768 4.340 0.001 0.000 0.241 151 R C 0.329 176.672 176.300 0.071 0.000 0.914 151 R CA 0.538 56.713 56.100 0.125 0.000 1.071 151 R CB 0.494 30.801 30.300 0.011 0.000 1.116 151 R HN -0.072 nan 8.270 nan 0.000 0.524 152 A N 0.578 123.466 122.820 0.113 0.000 3.455 152 A HA 0.079 4.400 4.320 0.001 0.000 0.225 152 A C -1.133 176.558 177.584 0.177 0.000 1.052 152 A CA -0.630 51.456 52.037 0.082 0.000 1.005 152 A CB -0.038 18.974 19.000 0.019 0.000 1.318 152 A HN 0.336 nan 8.150 nan 0.000 0.639 153 W N 1.952 123.277 121.300 0.042 0.000 2.251 153 W HA 0.247 4.908 4.660 0.000 0.000 0.327 153 W C -0.908 175.646 176.519 0.058 0.000 1.361 153 W CA 0.878 58.271 57.345 0.079 0.000 1.234 153 W CB 0.262 29.753 29.460 0.053 0.000 1.212 153 W HN 0.573 nan 8.180 nan 0.000 0.557 154 H N 3.689 122.622 119.070 -0.228 0.000 2.864 154 H HA 0.141 4.697 4.556 0.001 0.000 0.281 154 H C 0.545 175.906 175.328 0.056 0.000 1.093 154 H CA 0.291 56.281 56.048 -0.097 0.000 1.453 154 H CB 0.600 30.246 29.762 -0.192 0.000 1.462 154 H HN 0.088 nan 8.280 nan 0.000 0.480 155 T N 1.493 116.135 114.554 0.147 0.000 2.856 155 T HA -0.006 4.344 4.350 0.001 0.000 0.306 155 T C 1.600 176.365 174.700 0.110 0.000 1.062 155 T CA 0.099 62.295 62.100 0.160 0.000 1.083 155 T CB 0.743 69.658 68.868 0.078 0.000 0.984 155 T HN 0.773 nan 8.240 nan 0.000 0.542 156 S N 1.349 117.111 115.700 0.102 0.000 2.355 156 S HA -0.137 4.334 4.470 0.001 0.000 0.222 156 S C 1.305 175.932 174.600 0.045 0.000 1.031 156 S CA 0.650 58.891 58.200 0.068 0.000 0.993 156 S CB -0.501 62.737 63.200 0.062 0.000 0.859 156 S HN 0.805 nan 8.310 nan 0.000 0.453 157 K N 1.966 122.388 120.400 0.037 0.000 3.322 157 K HA 0.314 4.635 4.320 0.001 0.000 0.291 157 K C 0.714 177.322 176.600 0.013 0.000 1.131 157 K CA 0.264 56.564 56.287 0.022 0.000 1.185 157 K CB -1.243 31.267 32.500 0.017 0.000 1.338 157 K HN 0.418 nan 8.250 nan 0.000 0.380 158 G N 1.821 110.632 108.800 0.019 0.000 2.395 158 G HA2 -0.294 3.666 3.960 0.001 0.000 0.292 158 G HA3 -0.294 3.666 3.960 0.001 0.000 0.292 158 G C -0.615 174.263 174.900 -0.037 0.000 0.953 158 G CA 0.883 45.987 45.100 0.007 0.000 1.207 158 G HN 0.729 nan 8.290 nan 0.000 0.503 159 D N -1.516 118.844 120.400 -0.065 0.000 2.758 159 D HA 0.789 5.429 4.640 0.001 0.000 0.279 159 D C -0.255 175.925 176.300 -0.200 0.000 1.111 159 D CA -0.199 53.738 54.000 -0.105 0.000 1.109 159 D CB 1.389 42.162 40.800 -0.045 0.000 1.428 159 D HN -0.008 nan 8.370 nan 0.000 0.586 160 T N 0.913 115.376 114.554 -0.151 0.000 2.881 160 T HA 0.471 4.821 4.350 0.001 0.000 0.291 160 T C -0.880 173.807 174.700 -0.022 0.000 0.990 160 T CA -0.560 61.452 62.100 -0.147 0.000 0.976 160 T CB 0.604 69.353 68.868 -0.197 0.000 0.970 160 T HN 0.180 nan 8.240 nan 0.000 0.438 161 I N 3.078 123.688 120.570 0.066 0.000 2.354 161 I HA 0.310 4.480 4.170 0.001 0.000 0.292 161 I C 0.175 176.348 176.117 0.094 0.000 0.989 161 I CA -0.669 60.676 61.300 0.075 0.000 1.188 161 I CB 1.585 39.632 38.000 0.078 0.000 1.342 161 I HN 0.614 nan 8.210 nan 0.000 0.457 162 D N 5.967 126.399 120.400 0.053 0.000 2.564 162 D HA 0.159 4.800 4.640 0.001 0.000 0.226 162 D C 1.126 177.469 176.300 0.073 0.000 1.149 162 D CA -0.133 53.904 54.000 0.062 0.000 0.994 162 D CB 0.542 41.355 40.800 0.021 0.000 1.029 162 D HN 0.432 nan 8.370 nan 0.000 0.517 163 Q N 1.554 121.403 119.800 0.083 0.000 2.012 163 Q HA -0.204 4.136 4.340 0.001 0.000 0.211 163 Q C 1.824 177.856 176.000 0.053 0.000 1.009 163 Q CA 1.165 56.985 55.803 0.029 0.000 0.866 163 Q CB -0.111 28.630 28.738 0.005 0.000 0.945 163 Q HN 0.493 nan 8.270 nan 0.000 0.414 164 L N 0.448 121.739 121.223 0.113 0.000 2.079 164 L HA -0.149 4.191 4.340 0.001 0.000 0.210 164 L C 2.068 179.062 176.870 0.206 0.000 1.081 164 L CA 2.258 57.191 54.840 0.155 0.000 0.752 164 L CB -1.375 40.825 42.059 0.236 0.000 0.896 164 L HN 0.366 nan 8.230 nan 0.000 0.433 165 G N -0.443 108.500 108.800 0.239 0.000 2.421 165 G HA2 -0.285 3.675 3.960 0.001 0.000 0.216 165 G HA3 -0.285 3.675 3.960 0.001 0.000 0.216 165 G C 1.166 176.149 174.900 0.139 0.000 1.171 165 G CA 0.769 46.041 45.100 0.287 0.000 0.775 165 G HN 0.397 nan 8.290 nan 0.000 0.543 166 D N 0.251 120.699 120.400 0.079 0.000 2.117 166 D HA -0.090 4.551 4.640 0.001 0.000 0.197 166 D C 2.764 179.070 176.300 0.011 0.000 0.987 166 D CA 0.729 54.749 54.000 0.034 0.000 0.829 166 D CB -0.531 40.275 40.800 0.011 0.000 0.961 166 D HN 0.195 nan 8.370 nan 0.000 0.460 167 V N 1.337 121.256 119.914 0.009 0.000 2.407 167 V HA -0.210 3.911 4.120 0.001 0.000 0.248 167 V C 2.484 178.524 176.094 -0.090 0.000 1.055 167 V CA 1.035 63.324 62.300 -0.019 0.000 1.049 167 V CB -0.353 31.487 31.823 0.027 0.000 0.662 167 V HN 0.215 nan 8.190 nan 0.000 0.455 168 I N -0.576 119.938 120.570 -0.094 0.000 2.226 168 I HA -0.178 3.992 4.170 0.001 0.000 0.245 168 I C 2.688 178.728 176.117 -0.128 0.000 1.100 168 I CA 1.328 62.524 61.300 -0.173 0.000 1.374 168 I CB -0.431 37.470 38.000 -0.165 0.000 1.057 168 I HN 0.312 nan 8.210 nan 0.000 0.413 169 E N 0.779 120.942 120.200 -0.061 0.000 2.077 169 E HA -0.245 4.105 4.350 0.001 0.000 0.193 169 E C 2.152 178.730 176.600 -0.037 0.000 0.989 169 E CA 1.287 57.661 56.400 -0.043 0.000 0.800 169 E CB -0.082 29.615 29.700 -0.006 0.000 0.746 169 E HN 0.530 nan 8.360 nan 0.000 0.452 170 Q N 0.038 119.824 119.800 -0.022 0.000 2.061 170 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 170 Q C 2.402 178.387 176.000 -0.025 0.000 0.984 170 Q CA 1.248 57.060 55.803 0.016 0.000 0.846 170 Q CB -0.145 28.595 28.738 0.003 0.000 0.902 170 Q HN 0.339 nan 8.270 nan 0.000 0.421 171 I N 0.619 121.127 120.570 -0.104 0.000 2.423 171 I HA -0.295 3.875 4.170 0.001 0.000 0.254 171 I C 2.061 178.082 176.117 -0.160 0.000 1.151 171 I CA 1.170 62.375 61.300 -0.159 0.000 1.421 171 I CB -0.177 37.667 38.000 -0.260 0.000 1.079 171 I HN 0.130 nan 8.210 nan 0.000 0.431 172 K N 0.128 120.445 120.400 -0.138 0.000 2.116 172 K HA -0.072 4.248 4.320 0.001 0.000 0.203 172 K C 2.070 178.585 176.600 -0.142 0.000 1.052 172 K CA 1.885 58.089 56.287 -0.138 0.000 0.952 172 K CB -0.088 32.341 32.500 -0.119 0.000 0.729 172 K HN 0.468 nan 8.250 nan 0.000 0.446 173 T N -2.606 111.868 114.554 -0.133 0.000 3.034 173 T HA 0.056 4.406 4.350 0.001 0.000 0.248 173 T C 0.815 175.248 174.700 -0.444 0.000 1.040 173 T CA 0.102 62.058 62.100 -0.241 0.000 1.107 173 T CB 0.115 68.876 68.868 -0.177 0.000 0.932 173 T HN 0.075 nan 8.240 nan 0.000 0.474 174 H N 1.805 120.833 119.070 -0.069 0.000 2.379 174 H HA 0.286 4.843 4.556 0.001 0.000 0.229 174 H C -2.064 173.201 175.328 -0.105 0.000 1.423 174 H CA -1.577 54.441 56.048 -0.050 0.000 1.375 174 H CB 1.412 31.160 29.762 -0.023 0.000 1.592 174 H HN 0.269 nan 8.280 nan 0.000 0.507 175 P HA -0.176 nan 4.420 nan 0.000 0.221 175 P C 0.513 177.549 177.300 -0.440 0.000 1.145 175 P CA 1.169 64.058 63.100 -0.351 0.000 0.795 175 P CB 0.108 31.481 31.700 -0.545 0.000 0.775 176 Y N -0.329 119.944 120.300 -0.044 0.000 2.495 176 Y HA 0.241 4.792 4.550 0.000 0.000 0.293 176 Y C 1.481 177.363 175.900 -0.031 0.000 1.186 176 Y CA -0.385 57.669 58.100 -0.075 0.000 1.266 176 Y CB -0.496 37.926 38.460 -0.063 0.000 1.101 176 Y HN -0.102 nan 8.280 nan 0.000 0.517 177 S N 0.830 116.581 115.700 0.085 0.000 2.549 177 S HA 0.167 4.637 4.470 0.001 0.000 0.279 177 S C 1.054 175.698 174.600 0.072 0.000 1.321 177 S CA -0.522 57.718 58.200 0.067 0.000 1.054 177 S CB 0.560 63.782 63.200 0.037 0.000 0.899 177 S HN 0.530 nan 8.310 nan 0.000 0.497 178 R N 2.834 123.377 120.500 0.072 0.000 2.426 178 R HA 0.235 4.575 4.340 0.001 0.000 0.263 178 R C 0.845 177.178 176.300 0.055 0.000 0.961 178 R CA 0.102 56.257 56.100 0.091 0.000 1.086 178 R CB 0.186 30.536 30.300 0.083 0.000 1.186 178 R HN 0.539 nan 8.270 nan 0.000 0.537 179 R N 0.132 120.652 120.500 0.033 0.000 2.577 179 R HA 0.167 4.508 4.340 0.001 0.000 0.344 179 R C -0.488 175.818 176.300 0.009 0.000 1.037 179 R CA -0.338 55.764 56.100 0.004 0.000 1.102 179 R CB 0.576 30.863 30.300 -0.022 0.000 1.313 179 R HN -0.071 nan 8.270 nan 0.000 0.561 180 L N 2.070 123.326 121.223 0.056 0.000 2.416 180 L HA 0.248 4.589 4.340 0.001 0.000 0.243 180 L C -0.132 176.794 176.870 0.093 0.000 1.373 180 L CA 0.381 55.281 54.840 0.100 0.000 1.227 180 L CB -0.898 41.271 42.059 0.184 0.000 1.428 180 L HN 0.145 nan 8.230 nan 0.000 0.425 181 I N 0.224 120.784 120.570 -0.017 0.000 2.562 181 I HA 0.488 4.659 4.170 0.001 0.000 0.301 181 I C -0.425 175.556 176.117 -0.226 0.000 1.003 181 I CA -0.853 60.374 61.300 -0.122 0.000 1.127 181 I CB 2.496 40.425 38.000 -0.117 0.000 1.304 181 I HN -0.173 nan 8.210 nan 0.000 0.446 182 V N 4.084 123.718 119.914 -0.467 0.000 2.482 182 V HA 0.296 4.416 4.120 0.001 0.000 0.295 182 V C -0.282 175.521 176.094 -0.485 0.000 1.026 182 V CA -0.439 61.512 62.300 -0.581 0.000 0.856 182 V CB 1.657 32.864 31.823 -1.026 0.000 1.001 182 V HN 0.766 nan 8.190 nan 0.000 0.424 183 S N 3.350 118.931 115.700 -0.197 0.000 2.509 183 S HA 0.766 5.236 4.470 0.001 0.000 0.297 183 S C 0.730 175.526 174.600 0.327 0.000 1.118 183 S CA 0.289 58.507 58.200 0.031 0.000 1.074 183 S CB 1.904 65.086 63.200 -0.030 0.000 1.038 183 S HN 0.985 nan 8.310 nan 0.000 0.498 184 A N 4.229 127.362 122.820 0.521 0.000 2.382 184 A HA 0.280 4.600 4.320 0.001 0.000 0.228 184 A C 0.185 178.107 177.584 0.564 0.000 1.217 184 A CA -0.490 51.927 52.037 0.632 0.000 0.923 184 A CB 0.093 19.509 19.000 0.695 0.000 0.979 184 A HN 0.829 nan 8.150 nan 0.000 0.515 185 W N 2.073 123.598 121.300 0.374 0.000 2.342 185 W HA 0.377 5.037 4.660 0.000 0.000 0.310 185 W C -1.078 175.674 176.519 0.388 0.000 1.128 185 W CA -0.503 57.009 57.345 0.279 0.000 1.322 185 W CB 0.619 30.202 29.460 0.206 0.000 1.251 185 W HN 0.176 nan 8.180 nan 0.000 0.439 186 N N 7.554 126.226 118.700 -0.046 0.000 2.476 186 N HA 0.232 4.973 4.740 0.001 0.000 0.257 186 N C -1.850 173.520 175.510 -0.233 0.000 0.970 186 N CA -2.004 51.027 53.050 -0.032 0.000 0.938 186 N CB 1.933 40.119 38.487 -0.502 0.000 1.144 186 N HN 0.097 nan 8.380 nan 0.000 0.500 187 P HA -0.180 nan 4.420 nan 0.000 0.217 187 P C 0.720 177.975 177.300 -0.075 0.000 1.148 187 P CA 1.354 64.457 63.100 0.005 0.000 0.834 187 P CB 0.316 32.105 31.700 0.148 0.000 0.783 188 E N -1.341 118.805 120.200 -0.090 0.000 2.371 188 E HA -0.098 4.252 4.350 0.001 0.000 0.194 188 E C 1.001 177.499 176.600 -0.170 0.000 1.012 188 E CA 0.722 57.059 56.400 -0.104 0.000 0.860 188 E CB -0.461 29.192 29.700 -0.078 0.000 0.811 188 E HN 0.195 nan 8.360 nan 0.000 0.502 189 D N 1.078 121.322 120.400 -0.259 0.000 2.324 189 D HA -0.056 4.584 4.640 0.001 0.000 0.212 189 D C 2.277 178.397 176.300 -0.300 0.000 0.984 189 D CA 1.256 55.083 54.000 -0.288 0.000 0.885 189 D CB 0.396 40.979 40.800 -0.363 0.000 0.996 189 D HN 0.251 nan 8.370 nan 0.000 0.505 190 V N 0.391 120.058 119.914 -0.410 0.000 2.469 190 V HA -0.116 4.004 4.120 0.001 0.000 0.251 190 V C -0.435 175.534 176.094 -0.209 0.000 1.064 190 V CA 1.210 63.246 62.300 -0.441 0.000 1.066 190 V CB -2.362 28.967 31.823 -0.824 0.000 0.667 190 V HN 0.083 nan 8.190 nan 0.000 0.461 191 P HA -0.111 nan 4.420 nan 0.000 0.216 191 P C 1.103 178.371 177.300 -0.053 0.000 1.150 191 P CA 2.497 65.562 63.100 -0.058 0.000 0.837 191 P CB -0.395 31.279 31.700 -0.044 0.000 0.786 192 T N -4.286 110.221 114.554 -0.079 0.000 3.393 192 T HA 0.531 4.882 4.350 0.001 0.000 0.255 192 T C 0.088 174.742 174.700 -0.077 0.000 1.008 192 T CA -0.463 61.602 62.100 -0.058 0.000 1.053 192 T CB -0.530 68.307 68.868 -0.051 0.000 1.120 192 T HN -0.080 nan 8.240 nan 0.000 0.538 193 M N 1.303 120.844 119.600 -0.099 0.000 2.363 193 M HA 0.701 5.181 4.480 0.001 0.000 0.343 193 M C 1.435 177.700 176.300 -0.059 0.000 1.165 193 M CA -0.657 54.569 55.300 -0.124 0.000 1.046 193 M CB 1.482 33.954 32.600 -0.213 0.000 1.648 193 M HN 0.315 nan 8.290 nan 0.000 0.452 194 A N 3.688 126.478 122.820 -0.050 0.000 1.841 194 A HA -0.047 4.274 4.320 0.001 0.000 0.216 194 A C 0.443 178.047 177.584 0.034 0.000 1.199 194 A CA 1.492 53.561 52.037 0.052 0.000 0.621 194 A CB -0.210 18.820 19.000 0.049 0.000 0.835 194 A HN 0.651 nan 8.150 nan 0.000 0.445 195 L N -0.048 121.081 121.223 -0.158 0.000 2.485 195 L HA 0.536 4.877 4.340 0.001 0.000 0.260 195 L C -2.979 173.828 176.870 -0.105 0.000 0.998 195 L CA -2.252 52.540 54.840 -0.080 0.000 0.883 195 L CB 1.321 43.296 42.059 -0.140 0.000 1.196 195 L HN -0.068 nan 8.230 nan 0.000 0.443 196 P HA 0.170 nan 4.420 nan 0.000 0.265 196 P C -2.514 174.851 177.300 0.108 0.000 1.187 196 P CA -0.545 62.513 63.100 -0.071 0.000 0.766 196 P CB -0.253 31.438 31.700 -0.014 0.000 0.820 197 P HA -0.068 nan 4.420 nan 0.000 0.260 197 P C 0.295 177.841 177.300 0.410 0.000 1.172 197 P CA 0.393 63.641 63.100 0.246 0.000 0.760 197 P CB 0.074 31.960 31.700 0.309 0.000 0.773 198 C N 1.690 121.159 119.300 0.282 0.000 2.492 198 C HA -0.040 4.420 4.460 0.001 0.000 0.279 198 C C 1.170 176.292 174.990 0.221 0.000 1.335 198 C CA 0.493 59.617 59.018 0.177 0.000 1.734 198 C CB -1.561 26.188 27.740 0.015 0.000 2.027 198 C HN 0.654 nan 8.230 nan 0.000 0.496 199 H N 0.838 120.192 119.070 0.473 0.000 2.820 199 H HA 0.122 4.678 4.556 0.001 0.000 0.248 199 H C 1.291 176.913 175.328 0.490 0.000 1.714 199 H CA -0.319 55.936 56.048 0.345 0.000 1.334 199 H CB 0.157 30.074 29.762 0.257 0.000 1.693 199 H HN 0.242 nan 8.280 nan 0.000 0.548 200 T N 1.560 116.419 114.554 0.509 0.000 2.665 200 T HA -0.159 4.191 4.350 0.001 0.000 0.268 200 T C 0.702 175.677 174.700 0.459 0.000 1.035 200 T CA 1.263 63.666 62.100 0.505 0.000 1.151 200 T CB 0.106 69.204 68.868 0.384 0.000 0.862 200 T HN 0.455 nan 8.240 nan 0.000 0.438 201 L N -0.340 121.111 121.223 0.379 0.000 2.724 201 L HA 0.527 4.867 4.340 0.001 0.000 0.258 201 L C -2.111 174.882 176.870 0.204 0.000 0.967 201 L CA -1.360 53.618 54.840 0.230 0.000 0.891 201 L CB 1.331 43.452 42.059 0.102 0.000 1.456 201 L HN 0.278 nan 8.230 nan 0.000 0.416 202 Y N 0.893 121.167 120.300 -0.042 0.000 2.609 202 Y HA 0.775 5.325 4.550 0.001 0.000 0.342 202 Y C -1.124 174.655 175.900 -0.201 0.000 1.058 202 Y CA -0.915 57.083 58.100 -0.170 0.000 1.055 202 Y CB 1.465 39.746 38.460 -0.299 0.000 1.292 202 Y HN 0.788 nan 8.280 nan 0.000 0.476 203 Q N 1.484 121.236 119.800 -0.080 0.000 2.372 203 Q HA 0.540 4.881 4.340 0.001 0.000 0.273 203 Q C -2.144 173.778 176.000 -0.130 0.000 1.078 203 Q CA -0.723 55.021 55.803 -0.098 0.000 0.806 203 Q CB 1.951 30.674 28.738 -0.025 0.000 1.332 203 Q HN 0.731 nan 8.270 nan 0.000 0.435 204 F N 1.939 121.956 119.950 0.111 0.000 2.403 204 F HA 0.549 5.077 4.527 0.000 0.000 0.326 204 F C -0.625 175.287 175.800 0.186 0.000 1.081 204 F CA -0.289 57.789 58.000 0.131 0.000 1.041 204 F CB 1.205 40.252 39.000 0.078 0.000 1.234 204 F HN 0.507 nan 8.300 nan 0.000 0.503 205 Y N 0.689 121.133 120.300 0.240 0.000 2.480 205 Y HA 0.643 5.193 4.550 0.000 0.000 0.329 205 Y C -2.016 173.937 175.900 0.089 0.000 1.127 205 Y CA -0.981 57.196 58.100 0.127 0.000 1.037 205 Y CB 1.448 39.964 38.460 0.094 0.000 1.320 205 Y HN 0.343 nan 8.280 nan 0.000 0.446 206 V N 5.750 125.437 119.914 -0.378 0.000 2.709 206 V HA 0.650 4.770 4.120 0.001 0.000 0.308 206 V C -1.082 174.712 176.094 -0.499 0.000 1.062 206 V CA -0.710 61.377 62.300 -0.354 0.000 0.901 206 V CB 1.917 33.520 31.823 -0.366 0.000 1.003 206 V HN 0.793 nan 8.190 nan 0.000 0.425 207 N N 2.017 120.588 118.700 -0.215 0.000 3.452 207 N HA 0.249 4.989 4.740 0.001 0.000 0.231 207 N C -0.703 174.853 175.510 0.076 0.000 1.264 207 N CA -0.161 52.916 53.050 0.045 0.000 0.928 207 N CB 1.766 40.271 38.487 0.030 0.000 1.547 207 N HN 0.604 nan 8.380 nan 0.000 0.509 208 D N 1.480 121.953 120.400 0.123 0.000 3.039 208 D HA -0.147 4.493 4.640 0.001 0.000 0.222 208 D C 0.792 177.125 176.300 0.055 0.000 1.179 208 D CA 2.312 56.364 54.000 0.087 0.000 0.880 208 D CB -1.337 39.516 40.800 0.088 0.000 1.115 208 D HN 1.182 nan 8.370 nan 0.000 0.416 209 G N -0.756 108.058 108.800 0.023 0.000 2.162 209 G HA2 -0.378 3.582 3.960 0.001 0.000 0.260 209 G HA3 -0.378 3.582 3.960 0.001 0.000 0.260 209 G C 0.209 175.110 174.900 0.002 0.000 0.976 209 G CA 0.953 46.049 45.100 -0.007 0.000 0.655 209 G HN 0.471 nan 8.290 nan 0.000 0.533 210 K N -0.678 119.736 120.400 0.024 0.000 2.207 210 K HA 0.772 5.092 4.320 0.001 0.000 0.255 210 K C -0.346 176.292 176.600 0.063 0.000 0.941 210 K CA -0.936 55.383 56.287 0.054 0.000 0.825 210 K CB 2.236 34.787 32.500 0.086 0.000 1.119 210 K HN 0.163 nan 8.250 nan 0.000 0.430 211 L N 1.140 122.410 121.223 0.080 0.000 2.295 211 L HA 0.518 4.859 4.340 0.001 0.000 0.285 211 L C -0.938 176.046 176.870 0.190 0.000 1.035 211 L CA 0.395 55.311 54.840 0.125 0.000 0.806 211 L CB 1.546 43.663 42.059 0.096 0.000 1.214 211 L HN 0.558 nan 8.230 nan 0.000 0.426 212 S N 4.921 120.783 115.700 0.269 0.000 2.568 212 S HA 0.755 5.225 4.470 0.001 0.000 0.293 212 S C -1.255 173.486 174.600 0.235 0.000 1.089 212 S CA -0.594 57.747 58.200 0.235 0.000 0.945 212 S CB 1.812 65.138 63.200 0.209 0.000 1.077 212 S HN 0.711 nan 8.310 nan 0.000 0.485 213 L N 2.222 123.529 121.223 0.141 0.000 2.431 213 L HA 0.606 4.946 4.340 0.001 0.000 0.266 213 L C -1.203 175.692 176.870 0.041 0.000 0.978 213 L CA -0.355 54.477 54.840 -0.014 0.000 0.822 213 L CB 1.938 43.920 42.059 -0.129 0.000 1.310 213 L HN 0.708 nan 8.230 nan 0.000 0.409 214 Q N 4.625 124.401 119.800 -0.041 0.000 2.340 214 Q HA 0.493 4.833 4.340 0.001 0.000 0.268 214 Q C -2.061 173.914 176.000 -0.042 0.000 1.031 214 Q CA -0.658 55.112 55.803 -0.055 0.000 0.804 214 Q CB 2.328 31.021 28.738 -0.074 0.000 1.286 214 Q HN 0.733 nan 8.270 nan 0.000 0.448 215 L N 4.911 126.088 121.223 -0.076 0.000 2.329 215 L HA 0.481 4.821 4.340 0.001 0.000 0.279 215 L C -1.727 175.119 176.870 -0.041 0.000 1.014 215 L CA -0.837 53.930 54.840 -0.121 0.000 0.814 215 L CB 1.273 43.093 42.059 -0.398 0.000 1.257 215 L HN 0.844 nan 8.230 nan 0.000 0.424 216 Y N 4.559 124.823 120.300 -0.059 0.000 2.369 216 Y HA 0.292 4.842 4.550 0.001 0.000 0.337 216 Y C -0.289 175.629 175.900 0.029 0.000 0.961 216 Y CA -0.283 57.793 58.100 -0.040 0.000 1.186 216 Y CB 1.040 39.479 38.460 -0.035 0.000 1.139 216 Y HN 0.592 nan 8.280 nan 0.000 0.494 217 Q N 7.048 126.598 119.800 -0.417 0.000 2.394 217 Q HA 0.246 4.586 4.340 0.001 0.000 0.259 217 Q C 0.923 176.770 176.000 -0.255 0.000 1.021 217 Q CA -0.683 55.047 55.803 -0.123 0.000 0.805 217 Q CB 0.850 29.629 28.738 0.068 0.000 1.226 217 Q HN 0.993 nan 8.270 nan 0.000 0.476 218 R N 1.405 121.887 120.500 -0.030 0.000 2.127 218 R HA -0.019 4.322 4.340 0.001 0.000 0.238 218 R C 0.354 176.748 176.300 0.155 0.000 1.134 218 R CA 1.037 57.185 56.100 0.080 0.000 0.975 218 R CB 0.114 30.515 30.300 0.168 0.000 0.865 218 R HN 0.294 nan 8.270 nan 0.000 0.447 219 S N -0.736 115.083 115.700 0.200 0.000 2.546 219 S HA 0.690 5.160 4.470 0.001 0.000 0.272 219 S C -1.753 173.002 174.600 0.258 0.000 1.140 219 S CA -0.299 58.072 58.200 0.286 0.000 0.920 219 S CB 2.071 65.464 63.200 0.321 0.000 1.083 219 S HN 0.487 nan 8.310 nan 0.000 0.476 220 A N 2.802 125.715 122.820 0.156 0.000 2.488 220 A HA 0.600 4.921 4.320 0.001 0.000 0.298 220 A C -1.462 175.870 177.584 -0.420 0.000 1.044 220 A CA -0.604 51.464 52.037 0.052 0.000 0.693 220 A CB 1.576 20.787 19.000 0.351 0.000 1.272 220 A HN 0.711 nan 8.150 nan 0.000 0.402 221 D N 3.016 123.327 120.400 -0.148 0.000 2.441 221 D HA 0.280 4.920 4.640 0.001 0.000 0.221 221 D C 0.883 177.245 176.300 0.104 0.000 1.156 221 D CA -0.387 53.575 54.000 -0.064 0.000 0.896 221 D CB 0.267 41.218 40.800 0.251 0.000 1.028 221 D HN 0.301 nan 8.370 nan 0.000 0.509 222 I N 3.662 124.245 120.570 0.022 0.000 2.113 222 I HA -0.287 3.884 4.170 0.001 0.000 0.242 222 I C 1.944 178.275 176.117 0.356 0.000 1.057 222 I CA 1.239 62.607 61.300 0.114 0.000 1.314 222 I CB -0.593 37.368 38.000 -0.064 0.000 1.022 222 I HN 0.425 nan 8.210 nan 0.000 0.408 223 F N 0.093 120.178 119.950 0.225 0.000 2.014 223 F HA -0.216 4.312 4.527 0.000 0.000 0.295 223 F C 2.216 178.141 175.800 0.209 0.000 1.145 223 F CA 1.749 59.887 58.000 0.229 0.000 1.178 223 F CB -0.527 38.544 39.000 0.119 0.000 0.972 223 F HN -0.068 nan 8.300 nan 0.000 0.476 224 L N -0.200 121.047 121.223 0.039 0.000 2.162 224 L HA 0.148 4.489 4.340 0.001 0.000 0.205 224 L C 2.599 179.527 176.870 0.095 0.000 1.086 224 L CA 1.739 56.554 54.840 -0.042 0.000 0.778 224 L CB -1.665 40.445 42.059 0.086 0.000 0.928 224 L HN 0.308 nan 8.230 nan 0.000 0.446 225 G N -1.643 107.270 108.800 0.188 0.000 2.447 225 G HA2 -0.058 3.903 3.960 0.001 0.000 0.211 225 G HA3 -0.058 3.903 3.960 0.001 0.000 0.211 225 G C 1.614 176.726 174.900 0.353 0.000 1.184 225 G CA 0.662 45.907 45.100 0.243 0.000 0.813 225 G HN 0.144 nan 8.290 nan 0.000 0.540 226 V N 2.342 122.489 119.914 0.387 0.000 2.282 226 V HA -0.155 3.965 4.120 0.001 0.000 0.249 226 V C 0.394 176.705 176.094 0.362 0.000 1.057 226 V CA 2.509 65.110 62.300 0.501 0.000 1.032 226 V CB -1.181 31.007 31.823 0.609 0.000 0.645 226 V HN 0.272 nan 8.190 nan 0.000 0.447 227 P HA -0.180 nan 4.420 nan 0.000 0.216 227 P C 1.626 178.937 177.300 0.017 0.000 1.157 227 P CA 1.716 64.765 63.100 -0.086 0.000 0.880 227 P CB -0.144 31.452 31.700 -0.173 0.000 0.791 228 F N -1.002 118.957 119.950 0.014 0.000 2.075 228 F HA -0.209 4.319 4.527 0.001 0.000 0.297 228 F C 2.750 178.576 175.800 0.043 0.000 1.113 228 F CA 1.316 59.335 58.000 0.032 0.000 1.218 228 F CB -1.467 37.571 39.000 0.063 0.000 0.984 228 F HN 0.034 nan 8.300 nan 0.000 0.472 229 C N 0.877 120.378 119.300 0.334 0.000 2.398 229 C HA -0.231 4.230 4.460 0.001 0.000 0.276 229 C C 2.823 177.857 174.990 0.073 0.000 1.222 229 C CA 1.289 60.434 59.018 0.212 0.000 1.746 229 C CB -1.325 26.620 27.740 0.342 0.000 2.039 229 C HN 0.470 nan 8.230 nan 0.000 0.470 230 I N 1.295 121.936 120.570 0.118 0.000 2.208 230 I HA -0.195 3.976 4.170 0.001 0.000 0.245 230 I C 2.845 178.758 176.117 -0.340 0.000 1.097 230 I CA 1.774 63.078 61.300 0.008 0.000 1.363 230 I CB -0.632 37.361 38.000 -0.011 0.000 1.051 230 I HN 0.463 nan 8.210 nan 0.000 0.413 231 A N -0.250 122.429 122.820 -0.235 0.000 1.872 231 A HA -0.207 4.113 4.320 0.001 0.000 0.214 231 A C 2.494 180.036 177.584 -0.070 0.000 1.187 231 A CA 1.945 53.863 52.037 -0.198 0.000 0.614 231 A CB -0.852 18.142 19.000 -0.010 0.000 0.826 231 A HN 0.372 nan 8.150 nan 0.000 0.442 232 S N -1.496 114.141 115.700 -0.104 0.000 2.365 232 S HA -0.215 4.256 4.470 0.001 0.000 0.225 232 S C 1.865 176.226 174.600 -0.398 0.000 1.039 232 S CA 1.892 59.974 58.200 -0.197 0.000 1.033 232 S CB -0.531 62.545 63.200 -0.206 0.000 0.887 232 S HN 0.603 nan 8.310 nan 0.000 0.447 233 Y N 1.056 121.094 120.300 -0.436 0.000 2.516 233 Y HA 0.313 4.863 4.550 0.000 0.000 0.291 233 Y C 2.470 177.926 175.900 -0.741 0.000 1.131 233 Y CA 0.483 58.186 58.100 -0.663 0.000 1.281 233 Y CB -0.432 37.466 38.460 -0.938 0.000 1.013 233 Y HN 0.379 nan 8.280 nan 0.000 0.554 234 A N -0.584 121.872 122.820 -0.607 0.000 1.970 234 A HA -0.086 4.234 4.320 0.001 0.000 0.216 234 A C 2.044 179.698 177.584 0.117 0.000 1.170 234 A CA 0.971 52.763 52.037 -0.408 0.000 0.645 234 A CB -0.738 17.859 19.000 -0.672 0.000 0.816 234 A HN 0.373 nan 8.150 nan 0.000 0.447 235 L N -0.219 121.169 121.223 0.275 0.000 2.027 235 L HA -0.072 4.268 4.340 0.001 0.000 0.206 235 L C 2.245 179.187 176.870 0.120 0.000 1.074 235 L CA 1.615 56.651 54.840 0.326 0.000 0.745 235 L CB -0.610 41.564 42.059 0.191 0.000 0.898 235 L HN 0.433 nan 8.230 nan 0.000 0.433 236 L N -1.021 120.187 121.223 -0.024 0.000 1.990 236 L HA -0.302 4.039 4.340 0.001 0.000 0.213 236 L C 2.288 179.187 176.870 0.048 0.000 1.072 236 L CA 2.249 57.070 54.840 -0.031 0.000 0.755 236 L CB -0.616 41.346 42.059 -0.162 0.000 0.889 236 L HN 0.360 nan 8.230 nan 0.000 0.432 237 T N -2.073 112.495 114.554 0.024 0.000 2.803 237 T HA -0.262 4.088 4.350 0.001 0.000 0.269 237 T C 1.513 176.237 174.700 0.041 0.000 1.052 237 T CA 1.712 63.855 62.100 0.071 0.000 1.136 237 T CB -0.432 68.425 68.868 -0.018 0.000 0.864 237 T HN 0.540 nan 8.240 nan 0.000 0.467 238 H N -0.338 118.788 119.070 0.094 0.000 2.343 238 H HA 0.117 4.673 4.556 0.001 0.000 0.303 238 H C 2.053 177.390 175.328 0.015 0.000 1.068 238 H CA 0.591 56.683 56.048 0.074 0.000 1.359 238 H CB -0.070 29.738 29.762 0.077 0.000 1.402 238 H HN 0.065 nan 8.280 nan 0.000 0.515 239 L N 0.087 121.359 121.223 0.082 0.000 1.970 239 L HA -0.203 4.137 4.340 0.001 0.000 0.212 239 L C 2.400 179.222 176.870 -0.080 0.000 1.071 239 L CA 1.257 56.038 54.840 -0.100 0.000 0.751 239 L CB -0.799 41.153 42.059 -0.180 0.000 0.889 239 L HN 0.158 nan 8.230 nan 0.000 0.432 240 V N -0.316 119.560 119.914 -0.064 0.000 2.332 240 V HA -0.333 3.787 4.120 0.001 0.000 0.248 240 V C 2.659 178.690 176.094 -0.106 0.000 1.055 240 V CA 1.735 63.953 62.300 -0.137 0.000 1.038 240 V CB -1.335 30.369 31.823 -0.199 0.000 0.651 240 V HN 0.543 nan 8.190 nan 0.000 0.450 241 A N -0.823 121.987 122.820 -0.015 0.000 2.019 241 A HA -0.269 4.051 4.320 0.001 0.000 0.219 241 A C 2.075 179.685 177.584 0.043 0.000 1.164 241 A CA 2.075 54.118 52.037 0.010 0.000 0.644 241 A CB -0.769 18.273 19.000 0.069 0.000 0.805 241 A HN 0.765 nan 8.150 nan 0.000 0.449 242 H N -0.349 118.704 119.070 -0.028 0.000 2.403 242 H HA -0.037 4.519 4.556 0.000 0.000 0.298 242 H C 1.959 177.284 175.328 -0.004 0.000 1.059 242 H CA 1.828 57.878 56.048 0.003 0.000 1.363 242 H CB -0.008 29.744 29.762 -0.017 0.000 1.410 242 H HN 0.571 nan 8.280 nan 0.000 0.528 243 E N -0.251 119.899 120.200 -0.083 0.000 2.028 243 E HA -0.119 4.231 4.350 0.001 0.000 0.191 243 E C 1.844 178.333 176.600 -0.185 0.000 0.988 243 E CA 1.721 58.029 56.400 -0.154 0.000 0.799 243 E CB -0.607 28.972 29.700 -0.202 0.000 0.755 243 E HN 0.515 nan 8.360 nan 0.000 0.447 244 C N 0.391 119.589 119.300 -0.170 0.000 2.491 244 C HA 0.308 4.768 4.460 0.001 0.000 0.277 244 C C 1.583 176.483 174.990 -0.150 0.000 1.455 244 C CA 0.465 59.382 59.018 -0.169 0.000 1.758 244 C CB -1.396 26.236 27.740 -0.180 0.000 1.745 244 C HN 0.744 nan 8.230 nan 0.000 0.558 245 G N 0.407 109.123 108.800 -0.141 0.000 2.246 245 G HA2 -0.193 3.768 3.960 0.001 0.000 0.273 245 G HA3 -0.193 3.768 3.960 0.001 0.000 0.273 245 G C -0.453 174.406 174.900 -0.069 0.000 1.055 245 G CA -0.088 44.943 45.100 -0.116 0.000 0.851 245 G HN 0.352 nan 8.290 nan 0.000 0.500 246 L N -0.528 120.668 121.223 -0.046 0.000 2.304 246 L HA 0.758 5.098 4.340 0.001 0.000 0.268 246 L C 0.429 177.315 176.870 0.027 0.000 1.010 246 L CA -1.387 53.438 54.840 -0.025 0.000 0.813 246 L CB 1.202 43.233 42.059 -0.045 0.000 1.315 246 L HN 0.105 nan 8.230 nan 0.000 0.445 247 E N -0.027 120.196 120.200 0.038 0.000 2.283 247 E HA 0.302 4.652 4.350 0.001 0.000 0.271 247 E C -0.824 175.826 176.600 0.084 0.000 1.031 247 E CA -0.619 55.824 56.400 0.072 0.000 0.868 247 E CB 2.021 31.761 29.700 0.066 0.000 1.094 247 E HN 0.229 nan 8.360 nan 0.000 0.401 248 V N 1.946 121.928 119.914 0.113 0.000 2.583 248 V HA 0.424 4.544 4.120 0.001 0.000 0.287 248 V C 0.755 176.900 176.094 0.086 0.000 1.051 248 V CA 0.587 62.938 62.300 0.086 0.000 1.010 248 V CB 1.193 33.049 31.823 0.055 0.000 0.988 248 V HN 0.764 nan 8.190 nan 0.000 0.478 249 G N 4.945 113.797 108.800 0.086 0.000 3.387 249 G HA2 0.388 4.349 3.960 0.001 0.000 0.195 249 G HA3 0.388 4.349 3.960 0.001 0.000 0.195 249 G C -0.145 174.817 174.900 0.104 0.000 1.853 249 G CA -0.235 44.928 45.100 0.104 0.000 0.879 249 G HN 0.657 nan 8.290 nan 0.000 0.651 250 E N -1.209 119.061 120.200 0.117 0.000 2.281 250 E HA 0.545 4.895 4.350 0.001 0.000 0.257 250 E C -1.757 174.962 176.600 0.199 0.000 0.971 250 E CA -0.710 55.770 56.400 0.134 0.000 0.839 250 E CB 2.530 32.276 29.700 0.075 0.000 1.238 250 E HN 0.186 nan 8.360 nan 0.000 0.412 251 F N 1.565 121.564 119.950 0.081 0.000 2.518 251 F HA 0.505 5.032 4.527 0.000 0.000 0.323 251 F C -1.605 174.269 175.800 0.123 0.000 1.129 251 F CA -1.148 56.895 58.000 0.071 0.000 0.920 251 F CB 0.594 39.631 39.000 0.062 0.000 1.160 251 F HN 0.276 nan 8.300 nan 0.000 0.440 252 I N 6.106 126.372 120.570 -0.507 0.000 2.389 252 I HA 0.282 4.453 4.170 0.001 0.000 0.288 252 I C -0.869 174.813 176.117 -0.725 0.000 0.999 252 I CA -0.566 60.412 61.300 -0.537 0.000 1.129 252 I CB 1.674 39.521 38.000 -0.255 0.000 1.288 252 I HN 0.641 nan 8.210 nan 0.000 0.444 253 H N 4.786 123.401 119.070 -0.758 0.000 2.595 253 H HA 0.416 4.972 4.556 0.000 0.000 0.313 253 H C -0.895 174.123 175.328 -0.517 0.000 1.023 253 H CA -0.485 55.186 56.048 -0.628 0.000 1.218 253 H CB 0.963 30.461 29.762 -0.440 0.000 1.403 253 H HN 0.535 nan 8.280 nan 0.000 0.477 254 T N 5.702 120.072 114.554 -0.307 0.000 2.794 254 T HA 0.268 4.618 4.350 0.001 0.000 0.280 254 T C -0.699 173.650 174.700 -0.584 0.000 0.987 254 T CA -0.379 61.541 62.100 -0.299 0.000 0.993 254 T CB 0.471 69.269 68.868 -0.116 0.000 0.939 254 T HN 0.264 nan 8.240 nan 0.000 0.449 255 F N 0.320 120.110 119.950 -0.267 0.000 2.523 255 F HA 0.678 5.205 4.527 0.000 0.000 0.329 255 F C 1.204 176.748 175.800 -0.426 0.000 1.061 255 F CA -0.810 56.995 58.000 -0.326 0.000 0.967 255 F CB 1.453 40.339 39.000 -0.191 0.000 1.218 255 F HN 0.675 nan 8.300 nan 0.000 0.480 256 G N -0.573 108.133 108.800 -0.156 0.000 2.571 256 G HA2 0.005 3.965 3.960 0.001 0.000 0.225 256 G HA3 0.005 3.965 3.960 0.001 0.000 0.225 256 G C -0.579 174.427 174.900 0.177 0.000 1.731 256 G CA 0.104 45.141 45.100 -0.104 0.000 0.858 256 G HN 0.495 nan 8.290 nan 0.000 0.611 257 D N 1.802 122.400 120.400 0.330 0.000 2.500 257 D HA 0.517 5.157 4.640 0.001 0.000 0.219 257 D C 0.076 176.564 176.300 0.313 0.000 1.137 257 D CA -0.361 53.854 54.000 0.358 0.000 0.946 257 D CB 0.506 41.480 40.800 0.290 0.000 1.022 257 D HN 0.265 nan 8.370 nan 0.000 0.518 258 A N 4.979 127.878 122.820 0.131 0.000 2.354 258 A HA 0.443 4.763 4.320 0.001 0.000 0.281 258 A C -0.057 177.522 177.584 -0.008 0.000 1.174 258 A CA -0.273 51.697 52.037 -0.112 0.000 0.828 258 A CB 0.194 18.915 19.000 -0.465 0.000 1.099 258 A HN 0.717 nan 8.150 nan 0.000 0.516 259 H N 1.040 120.028 119.070 -0.136 0.000 2.961 259 H HA 0.675 5.232 4.556 0.001 0.000 0.371 259 H C -2.284 172.953 175.328 -0.152 0.000 1.190 259 H CA -1.226 54.724 56.048 -0.164 0.000 1.138 259 H CB 1.169 30.788 29.762 -0.240 0.000 1.816 259 H HN 0.461 nan 8.280 nan 0.000 0.551 260 L N 2.727 123.960 121.223 0.015 0.000 2.349 260 L HA 0.330 4.670 4.340 0.001 0.000 0.278 260 L C -1.213 175.666 176.870 0.015 0.000 0.996 260 L CA -0.877 54.000 54.840 0.062 0.000 0.825 260 L CB 0.509 42.626 42.059 0.097 0.000 1.243 260 L HN 0.576 nan 8.230 nan 0.000 0.412 261 Y N 3.488 123.861 120.300 0.122 0.000 2.511 261 Y HA 0.081 4.631 4.550 0.000 0.000 0.332 261 Y C 1.684 177.576 175.900 -0.014 0.000 1.177 261 Y CA 0.486 58.557 58.100 -0.048 0.000 1.422 261 Y CB 0.860 39.142 38.460 -0.296 0.000 1.271 261 Y HN 0.538 nan 8.280 nan 0.000 0.550 262 V N 0.000 120.006 119.914 0.153 0.000 2.380 262 V HA -0.357 3.763 4.120 0.001 0.000 0.251 262 V C 1.339 177.527 176.094 0.158 0.000 1.063 262 V CA 2.123 64.550 62.300 0.211 0.000 1.055 262 V CB -0.644 31.313 31.823 0.224 0.000 0.657 262 V HN 0.904 nan 8.190 nan 0.000 0.455 263 N N -0.465 118.285 118.700 0.083 0.000 2.413 263 N HA -0.026 4.715 4.740 0.001 0.000 0.207 263 N C 0.978 176.571 175.510 0.139 0.000 1.206 263 N CA 0.793 53.885 53.050 0.069 0.000 0.832 263 N CB -1.130 37.379 38.487 0.036 0.000 1.037 263 N HN 0.807 nan 8.380 nan 0.000 0.467 264 H N -1.337 117.769 119.070 0.059 0.000 3.058 264 H HA 0.242 4.799 4.556 0.001 0.000 0.266 264 H C 0.823 176.038 175.328 -0.188 0.000 1.135 264 H CA -0.510 55.481 56.048 -0.096 0.000 1.174 264 H CB 0.697 30.451 29.762 -0.013 0.000 1.581 264 H HN -0.028 nan 8.280 nan 0.000 0.553 265 L N 1.307 122.563 121.223 0.055 0.000 2.013 265 L HA -0.225 4.115 4.340 0.001 0.000 0.212 265 L C 1.772 178.604 176.870 -0.064 0.000 1.073 265 L CA 1.700 56.535 54.840 -0.009 0.000 0.753 265 L CB -0.603 41.475 42.059 0.031 0.000 0.890 265 L HN 0.350 nan 8.230 nan 0.000 0.432 266 D N -1.104 119.267 120.400 -0.048 0.000 2.097 266 D HA -0.183 4.457 4.640 0.001 0.000 0.195 266 D C 2.206 178.444 176.300 -0.103 0.000 0.989 266 D CA 0.994 54.961 54.000 -0.054 0.000 0.827 266 D CB -0.063 40.723 40.800 -0.023 0.000 0.966 266 D HN 0.341 nan 8.370 nan 0.000 0.456 267 Q N 0.461 120.151 119.800 -0.183 0.000 2.061 267 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 267 Q C 2.197 178.000 176.000 -0.328 0.000 0.984 267 Q CA 0.705 56.330 55.803 -0.296 0.000 0.846 267 Q CB -0.331 28.062 28.738 -0.574 0.000 0.902 267 Q HN 0.224 nan 8.270 nan 0.000 0.421 268 I N 0.710 121.027 120.570 -0.421 0.000 2.286 268 I HA -0.247 3.923 4.170 0.001 0.000 0.248 268 I C 1.396 177.470 176.117 -0.071 0.000 1.115 268 I CA 1.569 62.752 61.300 -0.194 0.000 1.392 268 I CB -0.059 37.865 38.000 -0.127 0.000 1.065 268 I HN 0.080 nan 8.210 nan 0.000 0.418 269 K N -0.043 120.305 120.400 -0.086 0.000 2.283 269 K HA -0.137 4.183 4.320 0.001 0.000 0.202 269 K C 1.901 178.477 176.600 -0.040 0.000 1.048 269 K CA 1.041 57.294 56.287 -0.057 0.000 0.948 269 K CB -0.091 32.375 32.500 -0.057 0.000 0.742 269 K HN 0.485 nan 8.250 nan 0.000 0.458 270 E N 1.068 121.245 120.200 -0.039 0.000 2.028 270 E HA -0.181 4.169 4.350 0.001 0.000 0.191 270 E C 2.157 178.744 176.600 -0.021 0.000 0.988 270 E CA 0.931 57.320 56.400 -0.020 0.000 0.799 270 E CB 0.080 29.779 29.700 -0.002 0.000 0.755 270 E HN 0.278 nan 8.360 nan 0.000 0.447 271 Q N 0.448 120.256 119.800 0.014 0.000 2.061 271 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 271 Q C 2.320 178.306 176.000 -0.024 0.000 0.984 271 Q CA 1.083 56.899 55.803 0.022 0.000 0.846 271 Q CB -0.147 28.684 28.738 0.155 0.000 0.902 271 Q HN 0.328 nan 8.270 nan 0.000 0.421 272 L N 0.712 121.931 121.223 -0.006 0.000 2.447 272 L HA -0.141 4.199 4.340 0.001 0.000 0.225 272 L C 2.318 179.165 176.870 -0.038 0.000 1.148 272 L CA 0.973 55.802 54.840 -0.019 0.000 0.808 272 L CB -0.426 41.619 42.059 -0.024 0.000 0.928 272 L HN 0.246 nan 8.230 nan 0.000 0.448 273 S N -1.331 114.337 115.700 -0.054 0.000 2.524 273 S HA 0.080 4.550 4.470 0.001 0.000 0.216 273 S C 0.993 175.544 174.600 -0.083 0.000 0.987 273 S CA -0.467 57.703 58.200 -0.050 0.000 0.909 273 S CB 0.133 63.312 63.200 -0.035 0.000 0.781 273 S HN 0.313 nan 8.310 nan 0.000 0.521 274 R N 1.917 122.312 120.500 -0.175 0.000 2.528 274 R HA 0.484 4.825 4.340 0.001 0.000 0.271 274 R C -0.251 175.940 176.300 -0.182 0.000 1.056 274 R CA 0.048 55.939 56.100 -0.348 0.000 1.117 274 R CB 0.811 30.591 30.300 -0.867 0.000 1.085 274 R HN 0.400 nan 8.270 nan 0.000 0.530 275 T N -0.240 114.273 114.554 -0.068 0.000 2.779 275 T HA 0.396 4.746 4.350 0.001 0.000 0.280 275 T C -2.438 172.350 174.700 0.146 0.000 0.987 275 T CA -2.483 59.651 62.100 0.057 0.000 0.966 275 T CB 1.623 70.548 68.868 0.096 0.000 0.933 275 T HN 0.231 nan 8.240 nan 0.000 0.442 276 P HA 0.241 nan 4.420 nan 0.000 0.266 276 P C -0.161 177.239 177.300 0.166 0.000 1.186 276 P CA -0.258 62.933 63.100 0.152 0.000 0.767 276 P CB 0.442 32.215 31.700 0.121 0.000 0.820 277 R N 2.624 123.221 120.500 0.161 0.000 2.856 277 R HA 0.544 4.884 4.340 0.001 0.000 0.258 277 R C -2.233 174.121 176.300 0.089 0.000 1.066 277 R CA -2.001 54.160 56.100 0.102 0.000 1.045 277 R CB -0.015 30.319 30.300 0.057 0.000 1.178 277 R HN 0.304 nan 8.270 nan 0.000 0.499 278 P HA 0.044 nan 4.420 nan 0.000 0.265 278 P C -1.187 176.166 177.300 0.089 0.000 1.193 278 P CA 0.132 63.274 63.100 0.070 0.000 0.765 278 P CB 0.750 32.480 31.700 0.049 0.000 0.823 279 A N 5.896 128.776 122.820 0.100 0.000 2.498 279 A HA 0.331 4.652 4.320 0.001 0.000 0.239 279 A C -1.730 175.923 177.584 0.115 0.000 1.068 279 A CA -0.812 51.296 52.037 0.118 0.000 0.766 279 A CB -0.986 18.080 19.000 0.111 0.000 1.003 279 A HN 0.430 nan 8.150 nan 0.000 0.497 280 P HA 0.251 nan 4.420 nan 0.000 0.273 280 P C -0.348 176.981 177.300 0.048 0.000 1.250 280 P CA -0.032 63.123 63.100 0.092 0.000 0.793 280 P CB 0.569 32.319 31.700 0.084 0.000 1.011 281 T N 0.955 115.496 114.554 -0.022 0.000 2.823 281 T HA 0.496 4.846 4.350 0.001 0.000 0.279 281 T C -0.297 174.294 174.700 -0.183 0.000 0.998 281 T CA -0.327 61.742 62.100 -0.053 0.000 0.994 281 T CB 0.836 69.684 68.868 -0.034 0.000 0.960 281 T HN 0.250 nan 8.240 nan 0.000 0.448 282 L N 3.703 124.775 121.223 -0.251 0.000 2.334 282 L HA 0.644 4.985 4.340 0.001 0.000 0.276 282 L C -0.862 175.820 176.870 -0.315 0.000 1.014 282 L CA -0.314 54.274 54.840 -0.419 0.000 0.815 282 L CB 1.497 43.124 42.059 -0.720 0.000 1.268 282 L HN 0.760 nan 8.230 nan 0.000 0.428 283 Q N 4.517 124.167 119.800 -0.251 0.000 2.271 283 Q HA 0.573 4.913 4.340 0.001 0.000 0.268 283 Q C -1.918 173.994 176.000 -0.147 0.000 1.021 283 Q CA -0.940 54.758 55.803 -0.175 0.000 0.802 283 Q CB 1.878 30.548 28.738 -0.114 0.000 1.282 283 Q HN 0.362 nan 8.270 nan 0.000 0.431 284 L N 1.958 123.091 121.223 -0.150 0.000 2.375 284 L HA 0.413 4.753 4.340 0.001 0.000 0.268 284 L C 0.386 177.182 176.870 -0.125 0.000 1.058 284 L CA -0.625 54.143 54.840 -0.119 0.000 0.803 284 L CB 0.941 42.862 42.059 -0.230 0.000 1.212 284 L HN 0.864 nan 8.230 nan 0.000 0.451 285 N N 4.511 123.122 118.700 -0.148 0.000 2.417 285 N HA -0.007 4.733 4.740 0.001 0.000 0.272 285 N C -1.552 173.936 175.510 -0.036 0.000 1.304 285 N CA -0.922 52.033 53.050 -0.159 0.000 0.906 285 N CB 0.933 39.224 38.487 -0.326 0.000 1.135 285 N HN 0.341 nan 8.380 nan 0.000 0.483 286 P HA -0.125 nan 4.420 nan 0.000 0.221 286 P C 0.224 177.552 177.300 0.046 0.000 1.145 286 P CA 1.009 64.189 63.100 0.134 0.000 0.795 286 P CB 0.616 32.363 31.700 0.078 0.000 0.775 287 D N 0.529 120.895 120.400 -0.056 0.000 2.121 287 D HA -0.010 4.631 4.640 0.001 0.000 0.209 287 D C 0.858 176.930 176.300 -0.379 0.000 0.981 287 D CA 0.720 54.633 54.000 -0.146 0.000 0.875 287 D CB -0.667 40.078 40.800 -0.093 0.000 1.016 287 D HN 0.155 nan 8.370 nan 0.000 0.452 288 K N 0.720 120.989 120.400 -0.218 0.000 2.561 288 K HA -0.060 4.260 4.320 0.001 0.000 0.280 288 K C 0.738 177.310 176.600 -0.046 0.000 0.975 288 K CA 0.583 56.800 56.287 -0.117 0.000 1.024 288 K CB 0.696 33.115 32.500 -0.136 0.000 0.883 288 K HN 0.357 nan 8.250 nan 0.000 0.496 289 H N 0.360 119.615 119.070 0.309 0.000 2.176 289 H HA -0.027 4.529 4.556 0.000 0.000 0.228 289 H C -0.191 175.199 175.328 0.104 0.000 0.879 289 H CA -0.045 56.099 56.048 0.159 0.000 1.027 289 H CB -0.085 29.668 29.762 -0.015 0.000 1.356 289 H HN 0.641 nan 8.280 nan 0.000 0.425 290 D N 3.226 123.752 120.400 0.210 0.000 2.380 290 D HA -0.016 4.624 4.640 0.001 0.000 0.270 290 D C 1.816 178.171 176.300 0.091 0.000 1.363 290 D CA -0.124 53.917 54.000 0.068 0.000 1.057 290 D CB -0.187 40.678 40.800 0.109 0.000 1.096 290 D HN 0.401 nan 8.370 nan 0.000 0.524 291 I N 0.128 120.605 120.570 -0.154 0.000 2.381 291 I HA -0.273 3.897 4.170 0.001 0.000 0.255 291 I C 1.118 177.297 176.117 0.103 0.000 1.140 291 I CA 1.031 62.178 61.300 -0.256 0.000 1.404 291 I CB -0.479 37.238 38.000 -0.471 0.000 1.075 291 I HN 0.158 nan 8.210 nan 0.000 0.433 292 F N 1.863 121.899 119.950 0.144 0.000 2.269 292 F HA -0.127 4.400 4.527 0.001 0.000 0.301 292 F C 2.000 177.915 175.800 0.191 0.000 1.082 292 F CA 1.477 59.583 58.000 0.177 0.000 1.360 292 F CB -1.026 38.038 39.000 0.108 0.000 1.041 292 F HN 0.294 nan 8.300 nan 0.000 0.512 293 D N -1.339 119.285 120.400 0.373 0.000 2.339 293 D HA -0.028 4.613 4.640 0.001 0.000 0.217 293 D C 0.343 176.842 176.300 0.331 0.000 1.050 293 D CA 0.014 54.174 54.000 0.268 0.000 0.856 293 D CB -0.133 40.786 40.800 0.197 0.000 0.922 293 D HN -0.127 nan 8.370 nan 0.000 0.518 294 F N 1.124 121.178 119.950 0.173 0.000 2.563 294 F HA 0.229 4.756 4.527 0.000 0.000 0.363 294 F C 0.869 176.770 175.800 0.168 0.000 1.123 294 F CA -0.152 57.927 58.000 0.132 0.000 1.307 294 F CB 0.675 39.734 39.000 0.098 0.000 1.115 294 F HN -0.081 nan 8.300 nan 0.000 0.592 295 D N 1.898 122.345 120.400 0.080 0.000 2.419 295 D HA 0.310 4.950 4.640 0.001 0.000 0.234 295 D C 0.799 177.125 176.300 0.044 0.000 1.014 295 D CA -0.484 53.577 54.000 0.103 0.000 0.919 295 D CB 1.397 42.224 40.800 0.045 0.000 1.366 295 D HN 0.493 nan 8.370 nan 0.000 0.490 296 M N 1.113 120.760 119.600 0.078 0.000 2.144 296 M HA -0.176 4.304 4.480 0.001 0.000 0.260 296 M C 1.707 178.007 176.300 0.001 0.000 1.067 296 M CA 1.729 57.053 55.300 0.040 0.000 1.095 296 M CB -0.271 32.363 32.600 0.056 0.000 1.365 296 M HN 0.409 nan 8.290 nan 0.000 0.406 297 K N -0.261 120.126 120.400 -0.022 0.000 2.362 297 K HA -0.096 4.224 4.320 0.001 0.000 0.200 297 K C 0.772 177.312 176.600 -0.100 0.000 1.046 297 K CA 1.395 57.654 56.287 -0.048 0.000 0.952 297 K CB -0.404 32.067 32.500 -0.048 0.000 0.753 297 K HN 0.242 nan 8.250 nan 0.000 0.466 298 D N 0.464 120.761 120.400 -0.171 0.000 2.363 298 D HA 0.068 4.708 4.640 0.001 0.000 0.226 298 D C 0.037 176.238 176.300 -0.164 0.000 1.020 298 D CA 0.584 54.387 54.000 -0.328 0.000 0.892 298 D CB 0.122 40.416 40.800 -0.844 0.000 0.900 298 D HN 0.347 nan 8.370 nan 0.000 0.531 299 I N 0.490 121.038 120.570 -0.038 0.000 2.498 299 I HA 0.288 4.459 4.170 0.001 0.000 0.290 299 I C -0.105 176.020 176.117 0.013 0.000 1.032 299 I CA -0.669 60.648 61.300 0.030 0.000 1.073 299 I CB 2.007 40.063 38.000 0.093 0.000 1.251 299 I HN -0.476 nan 8.210 nan 0.000 0.426 300 K N 5.840 126.216 120.400 -0.041 0.000 2.464 300 K HA 0.543 4.863 4.320 0.001 0.000 0.253 300 K C -1.430 175.056 176.600 -0.190 0.000 0.933 300 K CA -0.809 55.435 56.287 -0.072 0.000 0.801 300 K CB 2.962 35.416 32.500 -0.076 0.000 1.271 300 K HN 0.382 nan 8.250 nan 0.000 0.430 301 L N 5.002 126.083 121.223 -0.237 0.000 2.335 301 L HA 0.301 4.641 4.340 0.001 0.000 0.268 301 L C -1.209 175.531 176.870 -0.217 0.000 1.037 301 L CA -0.899 53.696 54.840 -0.408 0.000 0.895 301 L CB 0.522 42.133 42.059 -0.748 0.000 1.266 301 L HN 0.528 nan 8.230 nan 0.000 0.439 302 L N 5.327 126.452 121.223 -0.163 0.000 2.456 302 L HA 0.117 4.457 4.340 0.001 0.000 0.272 302 L C 0.725 177.571 176.870 -0.041 0.000 1.189 302 L CA 0.206 54.996 54.840 -0.084 0.000 0.846 302 L CB 0.038 42.055 42.059 -0.070 0.000 1.111 302 L HN 0.732 nan 8.230 nan 0.000 0.475 303 N N 2.346 121.040 118.700 -0.011 0.000 2.767 303 N HA -0.342 4.398 4.740 0.001 0.000 0.304 303 N C -1.083 174.470 175.510 0.071 0.000 1.141 303 N CA 0.591 53.651 53.050 0.017 0.000 0.772 303 N CB -1.203 37.284 38.487 0.001 0.000 0.993 303 N HN 0.591 nan 8.380 nan 0.000 0.579 304 Y N 1.277 121.535 120.300 -0.070 0.000 2.345 304 Y HA 0.461 5.012 4.550 0.001 0.000 0.331 304 Y C -1.019 174.853 175.900 -0.046 0.000 0.959 304 Y CA -1.711 56.351 58.100 -0.063 0.000 1.204 304 Y CB 1.162 39.563 38.460 -0.098 0.000 1.135 304 Y HN 0.292 nan 8.280 nan 0.000 0.477 305 D N 9.070 129.270 120.400 -0.334 0.000 2.458 305 D HA 0.297 4.937 4.640 0.001 0.000 0.258 305 D C -2.757 173.284 176.300 -0.432 0.000 1.134 305 D CA -1.385 52.403 54.000 -0.355 0.000 0.915 305 D CB 1.254 41.938 40.800 -0.193 0.000 1.028 305 D HN 0.349 nan 8.370 nan 0.000 0.508 306 P HA 0.247 nan 4.420 nan 0.000 0.281 306 P C -0.431 176.771 177.300 -0.163 0.000 1.264 306 P CA -0.506 62.371 63.100 -0.370 0.000 0.824 306 P CB 1.261 32.643 31.700 -0.530 0.000 1.092 307 Y N 0.684 120.921 120.300 -0.105 0.000 2.296 307 Y HA 0.182 4.733 4.550 0.001 0.000 0.343 307 Y C -1.071 174.807 175.900 -0.037 0.000 1.292 307 Y CA -1.440 56.631 58.100 -0.049 0.000 1.490 307 Y CB -0.905 37.551 38.460 -0.007 0.000 1.359 307 Y HN 0.346 nan 8.280 nan 0.000 0.599 308 P HA 0.063 nan 4.420 nan 0.000 0.273 308 P C -1.034 176.331 177.300 0.110 0.000 1.258 308 P CA -0.219 62.938 63.100 0.093 0.000 0.802 308 P CB 0.398 32.148 31.700 0.084 0.000 1.040 309 A N 0.336 123.210 122.820 0.090 0.000 2.304 309 A HA 0.538 4.858 4.320 0.001 0.000 0.271 309 A C 0.231 177.885 177.584 0.116 0.000 1.091 309 A CA -0.542 51.553 52.037 0.097 0.000 0.812 309 A CB -0.228 18.824 19.000 0.086 0.000 1.056 309 A HN 0.441 nan 8.150 nan 0.000 0.489 310 I N 0.929 121.586 120.570 0.145 0.000 2.465 310 I HA 0.326 4.497 4.170 0.001 0.000 0.291 310 I C 0.133 176.380 176.117 0.217 0.000 1.014 310 I CA -0.548 60.871 61.300 0.198 0.000 1.093 310 I CB 1.905 40.094 38.000 0.315 0.000 1.267 310 I HN 0.749 nan 8.210 nan 0.000 0.431 311 K N 5.512 126.018 120.400 0.177 0.000 2.130 311 K HA 0.852 5.172 4.320 0.001 0.000 0.268 311 K C -1.144 175.570 176.600 0.189 0.000 0.983 311 K CA -0.291 56.092 56.287 0.160 0.000 0.893 311 K CB 1.698 34.264 32.500 0.111 0.000 1.066 311 K HN 0.793 nan 8.250 nan 0.000 0.450 312 A N 4.293 127.229 122.820 0.195 0.000 2.577 312 A HA 0.439 4.759 4.320 0.001 0.000 0.297 312 A C -2.873 174.838 177.584 0.211 0.000 1.060 312 A CA -1.300 50.854 52.037 0.196 0.000 0.697 312 A CB 1.152 20.254 19.000 0.170 0.000 1.281 312 A HN 0.614 nan 8.150 nan 0.000 0.402 313 P HA 0.329 nan 4.420 nan 0.000 0.268 313 P C -0.267 177.154 177.300 0.203 0.000 1.204 313 P CA -0.061 63.142 63.100 0.171 0.000 0.768 313 P CB 0.643 32.408 31.700 0.108 0.000 0.842 314 V N 2.244 122.196 119.914 0.063 0.000 2.732 314 V HA 0.514 4.635 4.120 0.001 0.000 0.297 314 V C 0.541 176.546 176.094 -0.149 0.000 1.060 314 V CA -0.275 62.024 62.300 -0.003 0.000 1.038 314 V CB 1.003 32.806 31.823 -0.034 0.000 1.003 314 V HN 0.675 nan 8.190 nan 0.000 0.481 315 A N 4.546 127.220 122.820 -0.243 0.000 2.410 315 A HA 0.796 5.116 4.320 0.001 0.000 0.289 315 A C -0.615 176.836 177.584 -0.222 0.000 1.200 315 A CA -0.354 51.467 52.037 -0.360 0.000 0.751 315 A CB 1.093 19.642 19.000 -0.751 0.000 1.161 315 A HN 1.254 nan 8.150 nan 0.000 0.459 316 V N 0.000 119.825 119.914 -0.148 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.270 62.300 -0.051 0.000 1.235 316 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556