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 2oxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPLWLDVAG YELSAEDREI LQHPTVGGVI LFGRNYHDNQ QLLALNKAIR DATA SEQUENCE QAAKRPILIG VDQEGGRVQR FREGFSRIPP AQYYARAENG VELAEQGGWL DATA SEQUENCE MAAELIAHDV DLSFAPVLDM GFACKAIGNR AFGEDVQTVL KHSSAFLRGM DATA SEQUENCE KAVGMATTGK HFPGHGAVIA DSHLETPYDE RETIAQDMAI FRAQIEAGVL DATA SEQUENCE DAMMPAHVVY PHYDAQPASG SSYWLKQVLR EELGFKGIVF SDDLSMEGAA DATA SEQUENCE VMGGPVERSH QALVAGCDMI LICNKREAAV EVLDNLPIME VPQAEALLKK DATA SEQUENCE QQFSYSELKR LERWQQASAN MQRLIEQFSE HHH 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 G N 1.897 110.689 108.800 -0.013 0.000 2.537 2 G HA2 0.675 4.561 3.960 -0.123 0.000 0.297 2 G HA3 0.675 4.561 3.960 -0.123 0.000 0.297 2 G C -2.172 172.739 174.900 0.018 0.000 1.310 2 G CA -0.885 44.227 45.100 0.020 0.000 1.027 2 G HN 0.455 nan 8.290 nan 0.000 0.505 3 P HA 0.064 nan 4.420 nan 0.000 0.231 3 P C 0.416 177.791 177.300 0.125 0.000 1.168 3 P CA 0.120 63.282 63.100 0.104 0.000 0.779 3 P CB 0.301 32.071 31.700 0.117 0.000 0.844 4 L N 0.493 121.755 121.223 0.064 0.000 2.276 4 L HA 0.395 4.661 4.340 -0.123 0.000 0.286 4 L C -0.865 176.030 176.870 0.042 0.000 1.061 4 L CA -0.794 54.105 54.840 0.098 0.000 0.807 4 L CB 0.121 42.218 42.059 0.064 0.000 1.177 4 L HN -0.185 nan 8.230 nan 0.000 0.429 5 W N 7.069 128.409 121.300 0.066 0.000 2.361 5 W HA 0.543 5.117 4.660 -0.144 0.000 0.309 5 W C -0.516 176.028 176.519 0.042 0.000 1.122 5 W CA -0.422 56.954 57.345 0.052 0.000 1.208 5 W CB 1.102 30.573 29.460 0.019 0.000 1.246 5 W HN 0.421 nan 8.180 nan 0.000 0.490 6 L N 0.684 122.055 121.223 0.248 0.000 2.194 6 L HA 0.835 5.101 4.340 -0.123 0.000 0.248 6 L C -0.617 176.379 176.870 0.210 0.000 1.071 6 L CA -1.227 53.725 54.840 0.187 0.000 0.901 6 L CB 0.852 42.976 42.059 0.108 0.000 1.497 6 L HN 0.326 nan 8.230 nan 0.000 0.442 7 D N -0.968 119.546 120.400 0.190 0.000 2.636 7 D HA 0.692 5.258 4.640 -0.123 0.000 0.275 7 D C -0.680 175.713 176.300 0.154 0.000 1.130 7 D CA -0.516 53.618 54.000 0.223 0.000 1.031 7 D CB 1.610 42.633 40.800 0.371 0.000 1.451 7 D HN 0.769 nan 8.370 nan 0.000 0.505 8 V N -4.378 115.631 119.914 0.158 0.000 3.126 8 V HA 0.828 4.875 4.120 -0.123 0.000 0.314 8 V C 0.912 177.062 176.094 0.093 0.000 1.138 8 V CA -0.330 62.033 62.300 0.105 0.000 1.034 8 V CB 1.125 33.003 31.823 0.093 0.000 1.075 8 V HN 0.839 nan 8.190 nan 0.000 0.442 9 A N 1.033 123.879 122.820 0.044 0.000 1.970 9 A HA 0.660 4.907 4.320 -0.123 0.000 0.216 9 A C 1.300 178.863 177.584 -0.034 0.000 1.170 9 A CA 1.454 53.493 52.037 0.004 0.000 0.645 9 A CB -0.709 18.280 19.000 -0.019 0.000 0.816 9 A HN 1.882 nan 8.150 nan 0.000 0.447 10 G N -3.056 105.722 108.800 -0.036 0.000 2.896 10 G HA2 0.408 4.294 3.960 -0.123 0.000 0.247 10 G HA3 0.408 4.294 3.960 -0.123 0.000 0.247 10 G C 0.107 174.990 174.900 -0.028 0.000 1.187 10 G CA 0.023 45.024 45.100 -0.166 0.000 0.837 10 G HN 0.100 nan 8.290 nan 0.000 0.559 11 Y N 0.513 120.841 120.300 0.048 0.000 2.519 11 Y HA 0.312 4.783 4.550 -0.131 0.000 0.287 11 Y C 1.101 177.012 175.900 0.018 0.000 1.128 11 Y CA 0.430 58.549 58.100 0.032 0.000 1.282 11 Y CB 0.535 38.994 38.460 -0.002 0.000 1.027 11 Y HN 0.194 nan 8.280 nan 0.000 0.551 12 E N -0.102 120.184 120.200 0.144 0.000 2.416 12 E HA 0.325 4.602 4.350 -0.123 0.000 0.273 12 E C -1.628 175.008 176.600 0.059 0.000 0.935 12 E CA -1.152 55.301 56.400 0.088 0.000 0.784 12 E CB 2.114 31.855 29.700 0.067 0.000 1.301 12 E HN -0.182 nan 8.360 nan 0.000 0.454 13 L N 1.887 123.139 121.223 0.049 0.000 2.380 13 L HA 0.171 4.437 4.340 -0.123 0.000 0.273 13 L C 0.565 177.451 176.870 0.028 0.000 1.138 13 L CA 0.253 55.117 54.840 0.039 0.000 0.832 13 L CB 0.738 42.819 42.059 0.036 0.000 1.124 13 L HN 0.596 nan 8.230 nan 0.000 0.454 14 S N 2.142 117.856 115.700 0.024 0.000 2.655 14 S HA 0.492 4.888 4.470 -0.123 0.000 0.265 14 S C 1.287 175.898 174.600 0.018 0.000 1.240 14 S CA -0.133 58.077 58.200 0.017 0.000 0.986 14 S CB 0.857 64.064 63.200 0.013 0.000 0.985 14 S HN 0.694 nan 8.310 nan 0.000 0.562 15 A N 0.306 123.135 122.820 0.014 0.000 1.908 15 A HA -0.130 4.116 4.320 -0.123 0.000 0.218 15 A C 2.149 179.743 177.584 0.017 0.000 1.181 15 A CA 1.840 53.886 52.037 0.014 0.000 0.627 15 A CB -1.311 17.696 19.000 0.012 0.000 0.818 15 A HN 1.013 nan 8.150 nan 0.000 0.445 16 E N -0.227 119.983 120.200 0.016 0.000 2.077 16 E HA -0.251 4.025 4.350 -0.123 0.000 0.193 16 E C 1.325 177.939 176.600 0.024 0.000 0.989 16 E CA 1.408 57.820 56.400 0.019 0.000 0.800 16 E CB -0.159 29.550 29.700 0.015 0.000 0.746 16 E HN 0.551 nan 8.360 nan 0.000 0.452 17 D N 0.279 120.694 120.400 0.025 0.000 2.104 17 D HA -0.176 4.390 4.640 -0.123 0.000 0.194 17 D C 2.084 178.403 176.300 0.031 0.000 0.994 17 D CA 1.069 55.088 54.000 0.031 0.000 0.830 17 D CB -0.264 40.557 40.800 0.035 0.000 0.959 17 D HN 0.209 nan 8.370 nan 0.000 0.452 18 R N 0.467 120.984 120.500 0.027 0.000 2.096 18 R HA -0.121 4.145 4.340 -0.123 0.000 0.235 18 R C 2.254 178.570 176.300 0.027 0.000 1.127 18 R CA 1.101 57.215 56.100 0.025 0.000 0.968 18 R CB -0.179 30.133 30.300 0.020 0.000 0.861 18 R HN 0.368 nan 8.270 nan 0.000 0.440 19 E N 0.918 121.135 120.200 0.029 0.000 2.047 19 E HA -0.196 4.080 4.350 -0.123 0.000 0.191 19 E C 1.751 178.383 176.600 0.054 0.000 0.987 19 E CA 1.094 57.515 56.400 0.036 0.000 0.799 19 E CB 0.014 29.734 29.700 0.033 0.000 0.752 19 E HN 0.080 nan 8.360 nan 0.000 0.449 20 I N 1.215 121.816 120.570 0.051 0.000 2.264 20 I HA -0.252 3.844 4.170 -0.123 0.000 0.248 20 I C 2.243 178.405 176.117 0.074 0.000 1.111 20 I CA 1.153 62.489 61.300 0.061 0.000 1.382 20 I CB -0.337 37.682 38.000 0.033 0.000 1.060 20 I HN 0.248 nan 8.210 nan 0.000 0.418 21 L N -0.585 120.668 121.223 0.051 0.000 2.275 21 L HA -0.188 4.078 4.340 -0.123 0.000 0.215 21 L C 2.282 179.177 176.870 0.040 0.000 1.119 21 L CA 0.893 55.756 54.840 0.039 0.000 0.790 21 L CB -0.537 41.537 42.059 0.026 0.000 0.919 21 L HN 0.346 nan 8.230 nan 0.000 0.443 22 Q N -1.123 118.705 119.800 0.047 0.000 2.369 22 Q HA -0.113 4.153 4.340 -0.123 0.000 0.206 22 Q C 0.430 176.451 176.000 0.035 0.000 0.963 22 Q CA 0.219 56.039 55.803 0.028 0.000 0.894 22 Q CB -0.059 28.688 28.738 0.016 0.000 0.965 22 Q HN 0.506 nan 8.270 nan 0.000 0.475 23 H N 1.937 121.003 119.070 -0.006 0.000 2.886 23 H HA -0.007 4.475 4.556 -0.124 0.000 0.329 23 H C -1.438 173.884 175.328 -0.009 0.000 1.044 23 H CA -1.260 54.786 56.048 -0.004 0.000 1.456 23 H CB 1.087 30.851 29.762 0.002 0.000 1.464 23 H HN -0.074 nan 8.280 nan 0.000 0.573 24 P HA -0.138 nan 4.420 nan 0.000 0.222 24 P C 0.982 178.353 177.300 0.118 0.000 1.147 24 P CA 1.151 64.239 63.100 -0.019 0.000 0.790 24 P CB 0.292 31.929 31.700 -0.105 0.000 0.780 25 T N -0.197 114.570 114.554 0.355 0.000 2.995 25 T HA 0.020 4.296 4.350 -0.123 0.000 0.269 25 T C 0.970 175.731 174.700 0.102 0.000 1.091 25 T CA 0.340 62.569 62.100 0.215 0.000 1.128 25 T CB -0.386 68.599 68.868 0.194 0.000 0.891 25 T HN -0.081 nan 8.240 nan 0.000 0.492 26 V N 1.436 121.410 119.914 0.100 0.000 2.572 26 V HA 0.413 4.459 4.120 -0.123 0.000 0.291 26 V C 1.475 177.530 176.094 -0.065 0.000 1.039 26 V CA 0.350 62.653 62.300 0.004 0.000 1.055 26 V CB 1.217 33.048 31.823 0.014 0.000 0.969 26 V HN 0.447 nan 8.190 nan 0.000 0.482 27 G N 2.850 111.544 108.800 -0.177 0.000 2.759 27 G HA2 0.575 4.461 3.960 -0.123 0.000 0.208 27 G HA3 0.575 4.461 3.960 -0.123 0.000 0.208 27 G C 0.369 174.935 174.900 -0.557 0.000 1.076 27 G CA 0.549 45.472 45.100 -0.295 0.000 0.789 27 G HN 1.082 nan 8.290 nan 0.000 0.546 28 G N -0.970 107.397 108.800 -0.721 0.000 2.646 28 G HA2 0.479 4.365 3.960 -0.123 0.000 0.291 28 G HA3 0.479 4.365 3.960 -0.123 0.000 0.291 28 G C -2.046 172.671 174.900 -0.305 0.000 1.445 28 G CA -0.395 44.138 45.100 -0.944 0.000 0.814 28 G HN 0.352 nan 8.290 nan 0.000 0.495 29 V N 1.308 121.202 119.914 -0.033 0.000 2.448 29 V HA 0.499 4.546 4.120 -0.123 0.000 0.295 29 V C -0.064 176.276 176.094 0.410 0.000 1.025 29 V CA -0.716 61.704 62.300 0.200 0.000 0.859 29 V CB 1.525 33.419 31.823 0.119 0.000 0.988 29 V HN 0.740 nan 8.190 nan 0.000 0.431 30 I N 6.048 126.853 120.570 0.392 0.000 2.315 30 I HA 0.461 4.557 4.170 -0.123 0.000 0.291 30 I C -0.620 175.449 176.117 -0.081 0.000 1.006 30 I CA -0.260 61.133 61.300 0.155 0.000 1.265 30 I CB 0.665 38.654 38.000 -0.018 0.000 1.387 30 I HN 0.521 nan 8.210 nan 0.000 0.475 31 L N 7.728 128.870 121.223 -0.135 0.000 2.357 31 L HA 0.505 4.771 4.340 -0.123 0.000 0.273 31 L C -0.791 175.823 176.870 -0.426 0.000 1.080 31 L CA -0.396 54.408 54.840 -0.060 0.000 0.803 31 L CB 1.175 43.384 42.059 0.250 0.000 1.174 31 L HN 0.527 nan 8.230 nan 0.000 0.443 32 F N -1.228 118.829 119.950 0.177 0.000 2.654 32 F HA 0.422 4.908 4.527 -0.068 0.000 0.334 32 F C 1.341 177.274 175.800 0.221 0.000 1.078 32 F CA -0.483 57.581 58.000 0.107 0.000 0.986 32 F CB 1.267 40.306 39.000 0.065 0.000 1.362 32 F HN 0.486 nan 8.300 nan 0.000 0.498 33 G N 0.153 109.174 108.800 0.368 0.000 2.450 33 G HA2 -0.246 3.640 3.960 -0.123 0.000 0.220 33 G HA3 -0.246 3.640 3.960 -0.123 0.000 0.220 33 G C 1.454 176.589 174.900 0.391 0.000 1.130 33 G CA 0.970 46.281 45.100 0.352 0.000 0.760 33 G HN 0.652 nan 8.290 nan 0.000 0.557 34 R N 0.109 120.799 120.500 0.316 0.000 2.285 34 R HA 0.105 4.371 4.340 -0.123 0.000 0.213 34 R C 1.227 177.682 176.300 0.257 0.000 1.068 34 R CA 1.387 57.622 56.100 0.226 0.000 1.004 34 R CB -0.471 29.885 30.300 0.093 0.000 0.873 34 R HN 0.352 nan 8.270 nan 0.000 0.467 35 N N -0.668 118.263 118.700 0.384 0.000 2.270 35 N HA 0.008 4.674 4.740 -0.123 0.000 0.198 35 N C -1.160 174.641 175.510 0.484 0.000 1.117 35 N CA -0.108 53.181 53.050 0.400 0.000 0.845 35 N CB 0.403 39.087 38.487 0.330 0.000 0.980 35 N HN 0.213 nan 8.380 nan 0.000 0.486 36 Y N -0.146 120.368 120.300 0.358 0.000 2.332 36 Y HA 0.243 4.757 4.550 -0.060 0.000 0.326 36 Y C 0.438 176.362 175.900 0.040 0.000 0.978 36 Y CA -0.769 57.385 58.100 0.091 0.000 1.205 36 Y CB 0.758 39.224 38.460 0.011 0.000 1.131 36 Y HN -0.004 nan 8.280 nan 0.000 0.462 37 H N 2.646 121.148 119.070 -0.948 0.000 2.430 37 H HA 0.249 4.730 4.556 -0.125 0.000 0.297 37 H C -0.759 173.993 175.328 -0.960 0.000 1.016 37 H CA 1.018 56.473 56.048 -0.988 0.000 1.294 37 H CB 0.772 29.760 29.762 -1.291 0.000 1.465 37 H HN 0.768 nan 8.280 nan 0.000 0.547 38 D N -2.426 117.438 120.400 -0.893 0.000 2.671 38 D HA 0.120 4.686 4.640 -0.123 0.000 0.273 38 D C -0.080 176.071 176.300 -0.247 0.000 1.264 38 D CA -0.740 52.944 54.000 -0.527 0.000 0.788 38 D CB 0.459 41.182 40.800 -0.128 0.000 1.324 38 D HN 0.003 nan 8.370 nan 0.000 0.424 39 N N -0.504 118.247 118.700 0.085 0.000 2.069 39 N HA -0.190 4.476 4.740 -0.123 0.000 0.191 39 N C 1.267 176.894 175.510 0.194 0.000 1.031 39 N CA 1.238 54.435 53.050 0.246 0.000 0.852 39 N CB -0.118 38.543 38.487 0.289 0.000 1.018 39 N HN 0.446 nan 8.380 nan 0.000 0.423 40 Q N 1.067 120.926 119.800 0.098 0.000 2.119 40 Q HA -0.122 4.144 4.340 -0.123 0.000 0.201 40 Q C 2.103 178.118 176.000 0.024 0.000 0.972 40 Q CA 0.964 56.802 55.803 0.059 0.000 0.847 40 Q CB -0.551 28.204 28.738 0.030 0.000 0.903 40 Q HN 0.476 nan 8.270 nan 0.000 0.433 41 Q N 0.584 120.369 119.800 -0.025 0.000 2.124 41 Q HA -0.157 4.109 4.340 -0.123 0.000 0.202 41 Q C 2.026 178.020 176.000 -0.011 0.000 0.977 41 Q CA 1.055 56.825 55.803 -0.055 0.000 0.850 41 Q CB -0.242 28.402 28.738 -0.158 0.000 0.901 41 Q HN 0.350 nan 8.270 nan 0.000 0.429 42 L N 0.637 121.868 121.223 0.013 0.000 2.027 42 L HA -0.114 4.152 4.340 -0.123 0.000 0.206 42 L C 2.434 179.343 176.870 0.065 0.000 1.074 42 L CA 1.447 56.315 54.840 0.047 0.000 0.745 42 L CB -0.744 41.364 42.059 0.081 0.000 0.898 42 L HN 0.252 nan 8.230 nan 0.000 0.433 43 L N -0.495 120.788 121.223 0.101 0.000 2.043 43 L HA -0.255 4.011 4.340 -0.123 0.000 0.212 43 L C 2.641 179.530 176.870 0.032 0.000 1.075 43 L CA 1.438 56.316 54.840 0.063 0.000 0.752 43 L CB -0.830 41.256 42.059 0.045 0.000 0.891 43 L HN 0.426 nan 8.230 nan 0.000 0.432 44 A N -0.425 122.412 122.820 0.028 0.000 1.898 44 A HA -0.211 4.036 4.320 -0.123 0.000 0.216 44 A C 2.168 179.769 177.584 0.027 0.000 1.181 44 A CA 1.596 53.645 52.037 0.019 0.000 0.620 44 A CB -0.695 18.312 19.000 0.012 0.000 0.819 44 A HN 0.324 nan 8.150 nan 0.000 0.442 45 L N 0.568 121.814 121.223 0.039 0.000 2.012 45 L HA -0.186 4.081 4.340 -0.123 0.000 0.210 45 L C 1.793 178.692 176.870 0.048 0.000 1.073 45 L CA 2.378 57.250 54.840 0.053 0.000 0.748 45 L CB -0.825 41.280 42.059 0.076 0.000 0.891 45 L HN 0.340 nan 8.230 nan 0.000 0.431 46 N N -0.031 118.695 118.700 0.044 0.000 2.142 46 N HA -0.206 4.461 4.740 -0.123 0.000 0.186 46 N C 1.812 177.335 175.510 0.022 0.000 1.023 46 N CA 1.382 54.455 53.050 0.039 0.000 0.852 46 N CB -0.310 38.202 38.487 0.041 0.000 0.998 46 N HN 0.450 nan 8.380 nan 0.000 0.424 47 K N 0.954 121.363 120.400 0.015 0.000 2.032 47 K HA -0.077 4.169 4.320 -0.123 0.000 0.209 47 K C 1.890 178.496 176.600 0.009 0.000 1.048 47 K CA 1.433 57.724 56.287 0.006 0.000 0.927 47 K CB -0.090 32.412 32.500 0.002 0.000 0.712 47 K HN 0.108 nan 8.250 nan 0.000 0.441 48 A N 1.212 124.042 122.820 0.017 0.000 1.902 48 A HA -0.120 4.126 4.320 -0.123 0.000 0.217 48 A C 2.091 179.687 177.584 0.020 0.000 1.181 48 A CA 1.422 53.471 52.037 0.018 0.000 0.623 48 A CB -0.535 18.480 19.000 0.025 0.000 0.818 48 A HN 0.354 nan 8.150 nan 0.000 0.443 49 I N -0.753 119.832 120.570 0.025 0.000 2.127 49 I HA -0.308 3.788 4.170 -0.123 0.000 0.241 49 I C 2.808 178.931 176.117 0.010 0.000 1.075 49 I CA 1.611 62.925 61.300 0.024 0.000 1.334 49 I CB -0.338 37.682 38.000 0.034 0.000 1.040 49 I HN 0.305 nan 8.210 nan 0.000 0.405 50 R N 0.243 120.746 120.500 0.005 0.000 2.092 50 R HA -0.164 4.103 4.340 -0.123 0.000 0.231 50 R C 2.290 178.587 176.300 -0.005 0.000 1.119 50 R CA 1.186 57.283 56.100 -0.005 0.000 0.970 50 R CB -0.311 29.984 30.300 -0.008 0.000 0.864 50 R HN 0.520 nan 8.270 nan 0.000 0.440 51 Q N 0.040 119.840 119.800 -0.001 0.000 2.119 51 Q HA -0.074 4.192 4.340 -0.123 0.000 0.201 51 Q C 2.163 178.163 176.000 0.001 0.000 0.972 51 Q CA 1.439 57.242 55.803 -0.001 0.000 0.847 51 Q CB -0.055 28.683 28.738 0.001 0.000 0.903 51 Q HN 0.347 nan 8.270 nan 0.000 0.433 52 A N 0.927 123.751 122.820 0.005 0.000 1.969 52 A HA -0.027 4.219 4.320 -0.123 0.000 0.218 52 A C 2.239 179.826 177.584 0.005 0.000 1.169 52 A CA 1.368 53.410 52.037 0.008 0.000 0.635 52 A CB -0.511 18.498 19.000 0.015 0.000 0.810 52 A HN 0.373 nan 8.150 nan 0.000 0.445 53 A N -0.874 121.946 122.820 0.000 0.000 1.968 53 A HA 0.032 4.278 4.320 -0.123 0.000 0.217 53 A C 1.345 178.923 177.584 -0.010 0.000 1.169 53 A CA 1.487 53.520 52.037 -0.006 0.000 0.638 53 A CB -0.368 18.622 19.000 -0.016 0.000 0.812 53 A HN 0.532 nan 8.150 nan 0.000 0.446 54 K N -1.796 118.598 120.400 -0.010 0.000 3.193 54 K HA -0.236 4.011 4.320 -0.123 0.000 0.294 54 K C 0.033 176.624 176.600 -0.016 0.000 1.185 54 K CA 1.418 57.698 56.287 -0.012 0.000 0.866 54 K CB -1.477 31.016 32.500 -0.011 0.000 1.227 54 K HN 0.943 nan 8.250 nan 0.000 0.467 55 R N -2.403 118.086 120.500 -0.019 0.000 2.728 55 R HA 0.445 4.712 4.340 -0.123 0.000 0.274 55 R C -3.349 172.935 176.300 -0.026 0.000 1.030 55 R CA -2.035 54.052 56.100 -0.022 0.000 0.876 55 R CB 0.484 30.770 30.300 -0.024 0.000 1.259 55 R HN -0.303 nan 8.270 nan 0.000 0.468 56 P HA 0.143 nan 4.420 nan 0.000 0.265 56 P C -0.841 176.429 177.300 -0.050 0.000 1.193 56 P CA 0.045 63.125 63.100 -0.033 0.000 0.765 56 P CB 0.455 32.139 31.700 -0.027 0.000 0.823 57 I N 2.375 122.909 120.570 -0.060 0.000 2.722 57 I HA 0.306 4.403 4.170 -0.123 0.000 0.295 57 I C -1.208 174.842 176.117 -0.111 0.000 1.161 57 I CA -1.213 60.026 61.300 -0.101 0.000 1.032 57 I CB 1.545 39.493 38.000 -0.087 0.000 1.244 57 I HN 0.090 nan 8.210 nan 0.000 0.421 58 L N 7.142 128.242 121.223 -0.204 0.000 2.350 58 L HA 0.463 4.729 4.340 -0.123 0.000 0.275 58 L C -0.632 176.180 176.870 -0.097 0.000 1.099 58 L CA -0.402 54.343 54.840 -0.158 0.000 0.808 58 L CB 1.142 43.049 42.059 -0.253 0.000 1.149 58 L HN 0.437 nan 8.230 nan 0.000 0.442 59 I N 2.065 122.667 120.570 0.055 0.000 2.418 59 I HA 0.518 4.614 4.170 -0.123 0.000 0.287 59 I C 0.295 176.512 176.117 0.168 0.000 1.008 59 I CA -0.252 61.127 61.300 0.132 0.000 1.104 59 I CB 1.817 39.867 38.000 0.082 0.000 1.264 59 I HN 0.641 nan 8.210 nan 0.000 0.438 60 G N 4.397 113.350 108.800 0.255 0.000 2.569 60 G HA2 0.757 4.643 3.960 -0.123 0.000 0.300 60 G HA3 0.757 4.643 3.960 -0.123 0.000 0.300 60 G C -1.767 173.083 174.900 -0.085 0.000 1.269 60 G CA -0.695 44.362 45.100 -0.072 0.000 0.959 60 G HN 0.400 nan 8.290 nan 0.000 0.478 61 V N -0.291 119.470 119.914 -0.254 0.000 3.077 61 V HA 0.397 4.444 4.120 -0.123 0.000 0.299 61 V C -1.627 174.376 176.094 -0.152 0.000 1.276 61 V CA -0.958 61.194 62.300 -0.245 0.000 0.993 61 V CB 2.439 34.010 31.823 -0.422 0.000 1.076 61 V HN 0.725 nan 8.190 nan 0.000 0.434 62 D N 4.522 124.828 120.400 -0.157 0.000 2.435 62 D HA 0.241 4.808 4.640 -0.123 0.000 0.230 62 D C -0.284 175.895 176.300 -0.200 0.000 1.215 62 D CA 0.457 54.403 54.000 -0.089 0.000 0.947 62 D CB 1.257 42.011 40.800 -0.077 0.000 1.048 62 D HN 0.538 nan 8.370 nan 0.000 0.512 63 Q N 1.684 121.383 119.800 -0.169 0.000 2.798 63 Q HA 0.142 4.409 4.340 -0.123 0.000 0.250 63 Q C 0.232 176.213 176.000 -0.032 0.000 1.006 63 Q CA -0.234 55.460 55.803 -0.182 0.000 0.759 63 Q CB 0.603 29.188 28.738 -0.255 0.000 1.201 63 Q HN 0.230 nan 8.270 nan 0.000 0.486 64 E N 1.198 121.374 120.200 -0.039 0.000 2.216 64 E HA 0.314 4.591 4.350 -0.123 0.000 0.192 64 E C 0.338 176.935 176.600 -0.005 0.000 0.973 64 E CA 0.442 56.831 56.400 -0.017 0.000 0.851 64 E CB 0.578 30.224 29.700 -0.089 0.000 0.804 64 E HN 0.721 nan 8.360 nan 0.000 0.477 65 G N -0.260 108.516 108.800 -0.041 0.000 2.570 65 G HA2 0.166 4.052 3.960 -0.123 0.000 0.686 65 G HA3 0.166 4.052 3.960 -0.123 0.000 0.686 65 G C 0.415 175.220 174.900 -0.159 0.000 1.257 65 G CA -0.722 44.339 45.100 -0.065 0.000 0.846 65 G HN 0.575 nan 8.290 nan 0.000 0.627 66 G N 0.347 109.033 108.800 -0.190 0.000 2.596 66 G HA2 -0.275 3.611 3.960 -0.123 0.000 0.304 66 G HA3 -0.275 3.611 3.960 -0.123 0.000 0.304 66 G C 1.264 176.068 174.900 -0.161 0.000 1.189 66 G CA 1.329 46.285 45.100 -0.240 0.000 0.986 66 G HN 1.544 nan 8.290 nan 0.000 0.548 67 R N -0.350 120.056 120.500 -0.158 0.000 2.237 67 R HA 0.185 4.451 4.340 -0.123 0.000 0.219 67 R C 0.557 176.800 176.300 -0.095 0.000 1.080 67 R CA 1.184 57.217 56.100 -0.111 0.000 0.995 67 R CB -0.052 30.187 30.300 -0.102 0.000 0.875 67 R HN 0.266 nan 8.270 nan 0.000 0.462 68 V N 1.345 121.194 119.914 -0.107 0.000 2.276 68 V HA 0.209 4.255 4.120 -0.123 0.000 0.268 68 V C -0.711 175.309 176.094 -0.123 0.000 1.032 68 V CA -0.529 61.712 62.300 -0.098 0.000 0.810 68 V CB 1.076 32.850 31.823 -0.081 0.000 1.060 68 V HN 0.112 nan 8.190 nan 0.000 0.446 69 Q N 3.400 123.116 119.800 -0.139 0.000 2.483 69 Q HA 0.398 4.665 4.340 -0.123 0.000 0.245 69 Q C 0.537 176.385 176.000 -0.253 0.000 0.902 69 Q CA -0.712 54.974 55.803 -0.196 0.000 0.767 69 Q CB 1.266 29.921 28.738 -0.138 0.000 1.341 69 Q HN 0.506 nan 8.270 nan 0.000 0.453 70 R N 2.078 122.321 120.500 -0.428 0.000 2.092 70 R HA 0.052 4.319 4.340 -0.123 0.000 0.231 70 R C -0.023 176.082 176.300 -0.325 0.000 1.119 70 R CA 1.082 56.932 56.100 -0.417 0.000 0.970 70 R CB 0.005 29.906 30.300 -0.665 0.000 0.864 70 R HN 0.451 nan 8.270 nan 0.000 0.440 71 F N 0.370 119.968 119.950 -0.586 0.000 2.375 71 F HA 0.429 4.850 4.527 -0.177 0.000 0.361 71 F C 1.358 176.684 175.800 -0.789 0.000 1.117 71 F CA -0.893 56.443 58.000 -1.107 0.000 1.037 71 F CB 1.506 39.273 39.000 -2.054 0.000 1.192 71 F HN -0.245 nan 8.300 nan 0.000 0.452 72 R N 0.141 120.553 120.500 -0.148 0.000 2.191 72 R HA 0.101 4.368 4.340 -0.123 0.000 0.187 72 R C -0.044 176.392 176.300 0.226 0.000 1.078 72 R CA -0.229 55.898 56.100 0.045 0.000 1.139 72 R CB 0.179 30.511 30.300 0.052 0.000 1.120 72 R HN 0.365 nan 8.270 nan 0.000 0.536 73 E N 1.167 121.541 120.200 0.290 0.000 2.351 73 E HA 0.108 4.384 4.350 -0.123 0.000 0.266 73 E C 0.699 177.550 176.600 0.419 0.000 1.031 73 E CA 0.828 57.402 56.400 0.290 0.000 0.911 73 E CB 0.811 30.624 29.700 0.188 0.000 0.986 73 E HN 0.636 nan 8.360 nan 0.000 0.446 74 G N 2.752 111.759 108.800 0.345 0.000 2.176 74 G HA2 -0.278 3.609 3.960 -0.123 0.000 0.253 74 G HA3 -0.278 3.609 3.960 -0.123 0.000 0.253 74 G C -0.072 175.042 174.900 0.357 0.000 0.979 74 G CA -0.181 45.127 45.100 0.347 0.000 0.641 74 G HN 0.365 nan 8.290 nan 0.000 0.530 75 F N 1.291 121.353 119.950 0.187 0.000 2.541 75 F HA 0.726 5.204 4.527 -0.081 0.000 0.331 75 F C 1.003 176.941 175.800 0.230 0.000 1.057 75 F CA -0.656 57.450 58.000 0.177 0.000 0.975 75 F CB 1.812 40.828 39.000 0.027 0.000 1.246 75 F HN -0.015 nan 8.300 nan 0.000 0.484 76 S N 1.158 117.126 115.700 0.447 0.000 2.549 76 S HA 0.253 4.649 4.470 -0.123 0.000 0.283 76 S C -0.070 174.673 174.600 0.239 0.000 1.320 76 S CA -0.411 57.969 58.200 0.301 0.000 1.058 76 S CB 0.406 63.751 63.200 0.241 0.000 0.882 76 S HN 0.410 nan 8.310 nan 0.000 0.498 77 R N 2.589 123.186 120.500 0.162 0.000 2.389 77 R HA 0.280 4.546 4.340 -0.123 0.000 0.295 77 R C -0.554 175.801 176.300 0.092 0.000 1.075 77 R CA -0.032 56.135 56.100 0.111 0.000 1.005 77 R CB 0.026 30.377 30.300 0.086 0.000 0.987 77 R HN 0.437 nan 8.270 nan 0.000 0.452 78 I N 7.217 127.833 120.570 0.076 0.000 2.412 78 I HA 0.385 4.481 4.170 -0.123 0.000 0.296 78 I C -1.980 174.127 176.117 -0.018 0.000 0.987 78 I CA -2.778 58.578 61.300 0.095 0.000 1.180 78 I CB 1.378 39.471 38.000 0.155 0.000 1.340 78 I HN 0.564 nan 8.210 nan 0.000 0.455 79 P HA 0.272 nan 4.420 nan 0.000 0.274 79 P C -2.717 174.277 177.300 -0.510 0.000 1.256 79 P CA -1.740 61.155 63.100 -0.342 0.000 0.795 79 P CB -0.565 30.924 31.700 -0.353 0.000 1.038 80 P HA -0.055 nan 4.420 nan 0.000 0.264 80 P C 0.776 177.633 177.300 -0.738 0.000 1.183 80 P CA 0.553 63.218 63.100 -0.726 0.000 0.763 80 P CB -0.022 31.154 31.700 -0.873 0.000 0.807 81 A N 3.621 126.057 122.820 -0.640 0.000 1.978 81 A HA -0.276 3.970 4.320 -0.123 0.000 0.220 81 A C 2.160 179.342 177.584 -0.669 0.000 1.170 81 A CA 1.713 53.225 52.037 -0.874 0.000 0.636 81 A CB -1.214 16.907 19.000 -1.464 0.000 0.810 81 A HN 0.673 nan 8.150 nan 0.000 0.448 82 Q N -1.609 117.931 119.800 -0.435 0.000 2.197 82 Q HA -0.248 4.018 4.340 -0.123 0.000 0.207 82 Q C 1.587 177.491 176.000 -0.159 0.000 0.984 82 Q CA 1.934 57.607 55.803 -0.216 0.000 0.869 82 Q CB -0.267 28.280 28.738 -0.319 0.000 0.906 82 Q HN 0.741 nan 8.270 nan 0.000 0.426 83 Y N -0.526 119.468 120.300 -0.509 0.000 2.293 83 Y HA -0.201 4.280 4.550 -0.115 0.000 0.291 83 Y C 1.787 177.471 175.900 -0.359 0.000 1.137 83 Y CA 0.598 58.415 58.100 -0.472 0.000 1.202 83 Y CB -0.951 37.302 38.460 -0.345 0.000 0.990 83 Y HN 0.256 nan 8.280 nan 0.000 0.537 84 Y N -0.579 119.769 120.300 0.079 0.000 2.128 84 Y HA -0.243 4.229 4.550 -0.129 0.000 0.284 84 Y C 2.608 178.466 175.900 -0.070 0.000 1.154 84 Y CA 1.099 59.263 58.100 0.107 0.000 1.149 84 Y CB -0.792 37.822 38.460 0.258 0.000 0.976 84 Y HN 0.034 nan 8.280 nan 0.000 0.505 85 A N 0.297 122.966 122.820 -0.251 0.000 2.172 85 A HA -0.138 4.109 4.320 -0.123 0.000 0.216 85 A C 2.052 179.520 177.584 -0.193 0.000 1.154 85 A CA 1.062 52.800 52.037 -0.497 0.000 0.701 85 A CB -0.518 18.116 19.000 -0.609 0.000 0.789 85 A HN 0.450 nan 8.150 nan 0.000 0.465 86 R N -0.482 119.852 120.500 -0.277 0.000 2.193 86 R HA 0.215 4.481 4.340 -0.123 0.000 0.213 86 R C 0.859 177.079 176.300 -0.134 0.000 1.055 86 R CA 0.513 56.341 56.100 -0.454 0.000 0.995 86 R CB -0.155 29.403 30.300 -1.237 0.000 0.893 86 R HN 0.448 nan 8.270 nan 0.000 0.459 87 A N 0.804 123.670 122.820 0.076 0.000 2.293 87 A HA 0.217 4.464 4.320 -0.123 0.000 0.302 87 A C 0.355 178.043 177.584 0.174 0.000 1.119 87 A CA -0.578 51.603 52.037 0.240 0.000 0.823 87 A CB 0.868 20.044 19.000 0.294 0.000 1.097 87 A HN 0.064 nan 8.150 nan 0.000 0.491 88 E N 0.717 121.008 120.200 0.152 0.000 2.110 88 E HA -0.154 4.122 4.350 -0.123 0.000 0.193 88 E C 0.805 177.484 176.600 0.131 0.000 0.988 88 E CA 1.653 58.126 56.400 0.122 0.000 0.804 88 E CB -0.049 29.705 29.700 0.090 0.000 0.745 88 E HN 0.667 nan 8.360 nan 0.000 0.458 89 N N 0.076 118.859 118.700 0.138 0.000 2.575 89 N HA 0.096 4.762 4.740 -0.123 0.000 0.275 89 N C 0.916 176.537 175.510 0.186 0.000 1.202 89 N CA 0.224 53.352 53.050 0.129 0.000 0.945 89 N CB 0.141 38.686 38.487 0.098 0.000 1.247 89 N HN 0.143 nan 8.380 nan 0.000 0.510 90 G N -0.853 108.103 108.800 0.260 0.000 2.432 90 G HA2 -0.183 3.703 3.960 -0.123 0.000 0.219 90 G HA3 -0.183 3.703 3.960 -0.123 0.000 0.219 90 G C 1.395 176.537 174.900 0.403 0.000 1.135 90 G CA 0.742 46.082 45.100 0.399 0.000 0.767 90 G HN 0.282 nan 8.290 nan 0.000 0.550 91 V N 0.635 120.671 119.914 0.204 0.000 2.307 91 V HA -0.168 3.878 4.120 -0.123 0.000 0.245 91 V C 2.684 178.803 176.094 0.042 0.000 1.045 91 V CA 2.137 64.459 62.300 0.037 0.000 1.024 91 V CB -0.462 31.313 31.823 -0.079 0.000 0.651 91 V HN 0.457 nan 8.190 nan 0.000 0.449 92 E N -0.039 120.193 120.200 0.053 0.000 2.077 92 E HA -0.200 4.076 4.350 -0.123 0.000 0.193 92 E C 2.237 178.862 176.600 0.042 0.000 0.989 92 E CA 1.302 57.718 56.400 0.027 0.000 0.800 92 E CB -0.199 29.516 29.700 0.026 0.000 0.746 92 E HN 0.505 nan 8.360 nan 0.000 0.452 93 L N 0.454 121.747 121.223 0.116 0.000 2.093 93 L HA -0.135 4.131 4.340 -0.123 0.000 0.208 93 L C 2.579 179.467 176.870 0.029 0.000 1.085 93 L CA 0.859 55.805 54.840 0.177 0.000 0.755 93 L CB -0.407 41.859 42.059 0.346 0.000 0.904 93 L HN 0.120 nan 8.230 nan 0.000 0.435 94 A N -0.476 122.259 122.820 -0.141 0.000 1.902 94 A HA -0.226 4.020 4.320 -0.123 0.000 0.217 94 A C 2.333 179.783 177.584 -0.225 0.000 1.181 94 A CA 1.608 53.289 52.037 -0.594 0.000 0.623 94 A CB -0.441 18.465 19.000 -0.157 0.000 0.818 94 A HN 0.376 nan 8.150 nan 0.000 0.443 95 E N 0.182 120.325 120.200 -0.096 0.000 2.077 95 E HA -0.227 4.049 4.350 -0.123 0.000 0.193 95 E C 2.089 178.661 176.600 -0.048 0.000 0.989 95 E CA 1.583 57.940 56.400 -0.072 0.000 0.800 95 E CB -0.274 29.398 29.700 -0.047 0.000 0.746 95 E HN 0.773 nan 8.360 nan 0.000 0.452 96 Q N -0.605 119.180 119.800 -0.025 0.000 2.084 96 Q HA -0.111 4.155 4.340 -0.123 0.000 0.202 96 Q C 2.182 178.246 176.000 0.108 0.000 0.978 96 Q CA 1.359 57.183 55.803 0.034 0.000 0.844 96 Q CB -0.316 28.435 28.738 0.021 0.000 0.898 96 Q HN 0.358 nan 8.270 nan 0.000 0.426 97 G N 0.295 109.134 108.800 0.065 0.000 2.418 97 G HA2 -0.220 3.667 3.960 -0.123 0.000 0.217 97 G HA3 -0.220 3.667 3.960 -0.123 0.000 0.217 97 G C 1.337 176.166 174.900 -0.120 0.000 1.158 97 G CA 0.791 45.996 45.100 0.175 0.000 0.771 97 G HN 0.475 nan 8.290 nan 0.000 0.545 98 G N -0.258 108.130 108.800 -0.687 0.000 2.402 98 G HA2 -0.214 3.672 3.960 -0.123 0.000 0.216 98 G HA3 -0.214 3.672 3.960 -0.123 0.000 0.216 98 G C 1.580 176.226 174.900 -0.423 0.000 1.162 98 G CA 0.867 45.143 45.100 -1.373 0.000 0.777 98 G HN 0.471 nan 8.290 nan 0.000 0.539 99 W N 0.723 121.845 121.300 -0.297 0.000 2.355 99 W HA -0.028 4.573 4.660 -0.099 0.000 0.309 99 W C 2.263 178.780 176.519 -0.002 0.000 1.206 99 W CA 1.366 58.647 57.345 -0.106 0.000 1.284 99 W CB -0.329 29.093 29.460 -0.065 0.000 1.145 99 W HN 0.155 nan 8.180 nan 0.000 0.502 100 L N 0.873 122.302 121.223 0.343 0.000 2.017 100 L HA -0.227 4.039 4.340 -0.123 0.000 0.208 100 L C 2.526 179.472 176.870 0.127 0.000 1.073 100 L CA 2.455 57.465 54.840 0.283 0.000 0.745 100 L CB -1.202 41.039 42.059 0.302 0.000 0.894 100 L HN 0.171 nan 8.230 nan 0.000 0.432 101 M N -0.533 119.124 119.600 0.095 0.000 2.065 101 M HA -0.206 4.200 4.480 -0.123 0.000 0.259 101 M C 2.213 178.545 176.300 0.053 0.000 1.069 101 M CA 2.396 57.762 55.300 0.110 0.000 1.110 101 M CB -0.856 31.827 32.600 0.138 0.000 1.328 101 M HN 0.388 nan 8.290 nan 0.000 0.405 102 A N -0.024 122.765 122.820 -0.052 0.000 1.898 102 A HA 0.041 4.287 4.320 -0.123 0.000 0.216 102 A C 2.386 179.924 177.584 -0.077 0.000 1.181 102 A CA 2.176 54.169 52.037 -0.073 0.000 0.620 102 A CB -1.207 17.718 19.000 -0.125 0.000 0.819 102 A HN 0.660 nan 8.150 nan 0.000 0.442 103 A N -0.093 122.612 122.820 -0.192 0.000 1.908 103 A HA -0.197 4.049 4.320 -0.123 0.000 0.218 103 A C 1.940 179.584 177.584 0.100 0.000 1.181 103 A CA 1.690 53.665 52.037 -0.103 0.000 0.627 103 A CB -0.550 18.072 19.000 -0.630 0.000 0.818 103 A HN 0.634 nan 8.150 nan 0.000 0.445 104 E N -0.286 119.985 120.200 0.118 0.000 2.106 104 E HA -0.112 4.165 4.350 -0.123 0.000 0.192 104 E C 1.996 178.713 176.600 0.194 0.000 0.984 104 E CA 0.906 57.366 56.400 0.100 0.000 0.806 104 E CB -0.270 29.518 29.700 0.147 0.000 0.750 104 E HN 0.633 nan 8.360 nan 0.000 0.458 105 L N 0.705 122.064 121.223 0.227 0.000 2.017 105 L HA -0.203 4.063 4.340 -0.123 0.000 0.208 105 L C 2.508 179.416 176.870 0.064 0.000 1.073 105 L CA 1.025 55.995 54.840 0.217 0.000 0.745 105 L CB -0.395 41.737 42.059 0.121 0.000 0.894 105 L HN 0.143 nan 8.230 nan 0.000 0.432 106 I N 0.089 120.610 120.570 -0.081 0.000 2.208 106 I HA -0.320 3.776 4.170 -0.123 0.000 0.245 106 I C 2.708 178.564 176.117 -0.435 0.000 1.097 106 I CA 1.318 62.436 61.300 -0.303 0.000 1.363 106 I CB -0.461 37.250 38.000 -0.482 0.000 1.051 106 I HN 0.218 nan 8.210 nan 0.000 0.413 107 A N -0.402 122.189 122.820 -0.382 0.000 2.125 107 A HA -0.210 4.036 4.320 -0.123 0.000 0.219 107 A C 1.489 178.778 177.584 -0.491 0.000 1.156 107 A CA 1.550 53.360 52.037 -0.379 0.000 0.671 107 A CB -0.895 17.995 19.000 -0.183 0.000 0.794 107 A HN 0.553 nan 8.150 nan 0.000 0.459 108 H N -1.941 117.028 119.070 -0.169 0.000 2.486 108 H HA 0.274 4.757 4.556 -0.121 0.000 0.284 108 H C -0.092 175.202 175.328 -0.057 0.000 1.103 108 H CA 0.244 56.237 56.048 -0.091 0.000 1.089 108 H CB 0.374 30.127 29.762 -0.015 0.000 1.603 108 H HN 0.414 nan 8.280 nan 0.000 0.557 109 D N 0.030 120.402 120.400 -0.046 0.000 2.907 109 D HA -0.160 4.407 4.640 -0.123 0.000 0.226 109 D C -0.935 175.367 176.300 0.003 0.000 1.141 109 D CA 0.318 54.289 54.000 -0.048 0.000 0.779 109 D CB -1.234 39.544 40.800 -0.037 0.000 1.095 109 D HN 0.152 nan 8.370 nan 0.000 0.430 110 V N 0.826 120.758 119.914 0.029 0.000 2.439 110 V HA 0.244 4.291 4.120 -0.123 0.000 0.282 110 V C 1.447 177.540 176.094 -0.001 0.000 1.039 110 V CA -0.432 61.899 62.300 0.051 0.000 0.913 110 V CB 1.787 33.683 31.823 0.122 0.000 0.983 110 V HN 0.073 nan 8.190 nan 0.000 0.460 111 D N 2.992 123.394 120.400 0.003 0.000 2.123 111 D HA 0.034 4.600 4.640 -0.123 0.000 0.200 111 D C 0.196 176.477 176.300 -0.031 0.000 0.976 111 D CA 1.418 55.412 54.000 -0.010 0.000 0.831 111 D CB 0.455 41.269 40.800 0.023 0.000 0.974 111 D HN 0.471 nan 8.370 nan 0.000 0.469 112 L N -3.049 118.131 121.223 -0.072 0.000 2.582 112 L HA 0.496 4.763 4.340 -0.123 0.000 0.257 112 L C -0.769 175.932 176.870 -0.283 0.000 0.974 112 L CA -0.941 53.809 54.840 -0.150 0.000 0.851 112 L CB 2.237 44.204 42.059 -0.154 0.000 1.424 112 L HN -0.342 nan 8.230 nan 0.000 0.412 113 S N 0.897 116.459 115.700 -0.231 0.000 2.489 113 S HA 0.712 5.108 4.470 -0.123 0.000 0.291 113 S C -0.642 173.793 174.600 -0.275 0.000 1.151 113 S CA -0.440 57.614 58.200 -0.244 0.000 1.082 113 S CB 0.280 63.440 63.200 -0.068 0.000 1.019 113 S HN 0.468 nan 8.310 nan 0.000 0.492 114 F N 3.992 123.868 119.950 -0.123 0.000 2.651 114 F HA 0.513 4.976 4.527 -0.106 0.000 0.347 114 F C 0.857 176.626 175.800 -0.053 0.000 1.284 114 F CA 0.134 58.062 58.000 -0.120 0.000 1.175 114 F CB -0.101 38.751 39.000 -0.248 0.000 1.542 114 F HN 0.693 nan 8.300 nan 0.000 0.661 115 A N 3.912 126.813 122.820 0.136 0.000 2.605 115 A HA 0.742 4.988 4.320 -0.123 0.000 0.294 115 A C -3.055 174.631 177.584 0.169 0.000 1.062 115 A CA -1.485 50.630 52.037 0.131 0.000 0.682 115 A CB 1.809 20.915 19.000 0.176 0.000 1.278 115 A HN 0.151 nan 8.150 nan 0.000 0.410 116 P HA 0.468 nan 4.420 nan 0.000 0.287 116 P C -0.459 176.869 177.300 0.045 0.000 1.270 116 P CA -0.369 62.781 63.100 0.082 0.000 0.844 116 P CB 1.369 33.098 31.700 0.048 0.000 1.068 117 V N 3.669 123.622 119.914 0.065 0.000 2.485 117 V HA -0.023 4.023 4.120 -0.123 0.000 0.287 117 V C 1.564 177.715 176.094 0.096 0.000 1.022 117 V CA 0.644 62.972 62.300 0.046 0.000 1.067 117 V CB -0.350 31.503 31.823 0.051 0.000 0.967 117 V HN 0.430 nan 8.190 nan 0.000 0.479 118 L N 3.125 124.319 121.223 -0.048 0.000 2.728 118 L HA 0.291 4.557 4.340 -0.123 0.000 0.238 118 L C 0.482 177.238 176.870 -0.190 0.000 1.143 118 L CA -0.239 54.439 54.840 -0.269 0.000 0.937 118 L CB 0.090 41.667 42.059 -0.803 0.000 1.225 118 L HN 0.583 nan 8.230 nan 0.000 0.507 119 D N 1.477 121.919 120.400 0.070 0.000 2.400 119 D HA 0.099 4.665 4.640 -0.123 0.000 0.238 119 D C -0.156 176.183 176.300 0.065 0.000 1.157 119 D CA 0.619 54.711 54.000 0.153 0.000 0.889 119 D CB 1.411 42.353 40.800 0.236 0.000 1.199 119 D HN 0.002 nan 8.370 nan 0.000 0.436 120 M N 0.931 120.553 119.600 0.038 0.000 2.181 120 M HA 0.445 4.851 4.480 -0.123 0.000 0.323 120 M C -0.154 176.079 176.300 -0.113 0.000 1.004 120 M CA 0.097 55.369 55.300 -0.047 0.000 0.941 120 M CB 1.192 33.768 32.600 -0.040 0.000 1.579 120 M HN 0.596 nan 8.290 nan 0.000 0.427 121 G N 3.239 111.857 108.800 -0.303 0.000 2.663 121 G HA2 -0.185 3.701 3.960 -0.123 0.000 0.686 121 G HA3 -0.185 3.701 3.960 -0.123 0.000 0.686 121 G C -0.731 173.967 174.900 -0.338 0.000 1.288 121 G CA -0.596 44.222 45.100 -0.470 0.000 0.836 121 G HN 0.794 nan 8.290 nan 0.000 0.584 122 F N 0.405 120.361 119.950 0.010 0.000 2.682 122 F HA 0.450 4.902 4.527 -0.125 0.000 0.308 122 F C 2.326 178.128 175.800 0.003 0.000 1.093 122 F CA 0.437 58.437 58.000 -0.001 0.000 1.244 122 F CB 0.672 39.663 39.000 -0.013 0.000 1.052 122 F HN 0.667 nan 8.300 nan 0.000 0.573 123 A N -0.517 122.377 122.820 0.124 0.000 2.169 123 A HA -0.038 4.209 4.320 -0.123 0.000 0.212 123 A C 0.960 178.584 177.584 0.066 0.000 1.153 123 A CA 0.202 52.289 52.037 0.084 0.000 0.756 123 A CB -0.785 18.243 19.000 0.046 0.000 0.813 123 A HN 0.421 nan 8.150 nan 0.000 0.471 124 C N 0.853 120.199 119.300 0.077 0.000 2.464 124 C HA 0.372 4.758 4.460 -0.123 0.000 0.370 124 C C 1.842 176.867 174.990 0.057 0.000 1.267 124 C CA -0.467 58.596 59.018 0.074 0.000 1.781 124 C CB -0.603 27.213 27.740 0.126 0.000 2.431 124 C HN 0.696 nan 8.230 nan 0.000 0.556 125 K N 4.480 124.901 120.400 0.034 0.000 2.103 125 K HA -0.138 4.108 4.320 -0.123 0.000 0.207 125 K C 1.952 178.549 176.600 -0.005 0.000 1.048 125 K CA 2.006 58.302 56.287 0.014 0.000 0.930 125 K CB -0.144 32.357 32.500 0.002 0.000 0.716 125 K HN 0.870 nan 8.250 nan 0.000 0.444 126 A N 0.821 123.630 122.820 -0.018 0.000 2.015 126 A HA -0.081 4.165 4.320 -0.123 0.000 0.219 126 A C 1.839 179.371 177.584 -0.086 0.000 1.163 126 A CA 1.033 53.028 52.037 -0.070 0.000 0.646 126 A CB -0.263 18.665 19.000 -0.120 0.000 0.806 126 A HN 0.258 nan 8.150 nan 0.000 0.448 127 I N -1.627 118.915 120.570 -0.046 0.000 2.731 127 I HA 0.202 4.298 4.170 -0.123 0.000 0.235 127 I C 2.093 178.229 176.117 0.032 0.000 1.064 127 I CA 1.455 62.750 61.300 -0.008 0.000 1.439 127 I CB -2.237 35.790 38.000 0.045 0.000 1.255 127 I HN 0.436 nan 8.210 nan 0.000 0.446 128 G N 2.796 111.649 108.800 0.089 0.000 2.611 128 G HA2 -0.403 3.484 3.960 -0.123 0.000 0.301 128 G HA3 -0.403 3.484 3.960 -0.123 0.000 0.301 128 G C 0.542 175.505 174.900 0.105 0.000 1.233 128 G CA 0.794 45.954 45.100 0.100 0.000 0.993 128 G HN 0.569 nan 8.290 nan 0.000 0.553 129 N N 1.342 119.991 118.700 -0.084 0.000 2.515 129 N HA 0.053 4.720 4.740 -0.123 0.000 0.191 129 N C 1.713 177.112 175.510 -0.185 0.000 1.182 129 N CA 1.238 54.156 53.050 -0.220 0.000 0.879 129 N CB -0.227 38.089 38.487 -0.285 0.000 0.984 129 N HN 0.732 nan 8.380 nan 0.000 0.453 130 R N -0.376 120.060 120.500 -0.106 0.000 2.237 130 R HA 0.153 4.420 4.340 -0.123 0.000 0.219 130 R C 0.503 176.732 176.300 -0.119 0.000 1.080 130 R CA 0.744 56.760 56.100 -0.139 0.000 0.995 130 R CB -0.051 30.207 30.300 -0.071 0.000 0.875 130 R HN 0.278 nan 8.270 nan 0.000 0.462 131 A N 0.145 122.996 122.820 0.052 0.000 2.340 131 A HA 0.228 4.475 4.320 -0.123 0.000 0.268 131 A C 0.190 177.862 177.584 0.147 0.000 1.100 131 A CA -0.427 51.697 52.037 0.146 0.000 0.803 131 A CB 0.150 19.274 19.000 0.207 0.000 1.043 131 A HN 0.176 nan 8.150 nan 0.000 0.488 132 F N 1.336 121.345 119.950 0.098 0.000 2.604 132 F HA 0.291 4.741 4.527 -0.129 0.000 0.298 132 F C 1.597 177.478 175.800 0.136 0.000 1.131 132 F CA 1.488 59.555 58.000 0.113 0.000 1.457 132 F CB 0.066 39.124 39.000 0.098 0.000 1.095 132 F HN 0.815 nan 8.300 nan 0.000 0.574 133 G N -0.636 108.328 108.800 0.274 0.000 2.342 133 G HA2 0.271 4.157 3.960 -0.123 0.000 0.297 133 G HA3 0.271 4.157 3.960 -0.123 0.000 0.297 133 G C -0.467 174.247 174.900 -0.310 0.000 1.313 133 G CA -0.656 44.499 45.100 0.091 0.000 0.830 133 G HN 0.082 nan 8.290 nan 0.000 0.506 134 E N -0.743 119.240 120.200 -0.361 0.000 2.526 134 E HA 0.227 4.503 4.350 -0.123 0.000 0.208 134 E C -0.414 176.075 176.600 -0.184 0.000 0.997 134 E CA 0.220 56.364 56.400 -0.427 0.000 0.961 134 E CB 0.757 30.182 29.700 -0.459 0.000 1.030 134 E HN 0.619 nan 8.360 nan 0.000 0.483 135 D N -2.045 118.296 120.400 -0.099 0.000 2.552 135 D HA 0.179 4.745 4.640 -0.123 0.000 0.239 135 D C 0.754 177.040 176.300 -0.024 0.000 1.139 135 D CA -0.866 53.105 54.000 -0.048 0.000 0.914 135 D CB 1.440 42.226 40.800 -0.023 0.000 1.461 135 D HN -0.264 nan 8.370 nan 0.000 0.462 136 V N 0.288 120.192 119.914 -0.017 0.000 2.287 136 V HA -0.253 3.793 4.120 -0.123 0.000 0.248 136 V C 2.103 178.192 176.094 -0.008 0.000 1.053 136 V CA 1.699 63.989 62.300 -0.016 0.000 1.027 136 V CB -0.638 31.179 31.823 -0.009 0.000 0.646 136 V HN 0.615 nan 8.190 nan 0.000 0.447 137 Q N -0.482 119.322 119.800 0.006 0.000 2.123 137 Q HA -0.110 4.156 4.340 -0.123 0.000 0.199 137 Q C 2.364 178.394 176.000 0.049 0.000 0.966 137 Q CA 1.907 57.718 55.803 0.014 0.000 0.845 137 Q CB -0.821 27.926 28.738 0.016 0.000 0.907 137 Q HN 0.654 nan 8.270 nan 0.000 0.439 138 T N 0.966 115.572 114.554 0.086 0.000 2.777 138 T HA -0.069 4.207 4.350 -0.123 0.000 0.266 138 T C 2.109 176.958 174.700 0.248 0.000 1.040 138 T CA 1.206 63.427 62.100 0.201 0.000 1.141 138 T CB -0.194 68.764 68.868 0.151 0.000 0.868 138 T HN 0.018 nan 8.240 nan 0.000 0.444 139 V N 1.495 121.479 119.914 0.116 0.000 2.295 139 V HA -0.108 3.938 4.120 -0.123 0.000 0.246 139 V C 2.494 178.567 176.094 -0.035 0.000 1.049 139 V CA 1.465 63.812 62.300 0.079 0.000 1.024 139 V CB -0.664 31.163 31.823 0.006 0.000 0.648 139 V HN 0.420 nan 8.190 nan 0.000 0.447 140 L N -0.258 120.933 121.223 -0.053 0.000 2.046 140 L HA -0.210 4.056 4.340 -0.123 0.000 0.208 140 L C 2.597 179.396 176.870 -0.118 0.000 1.077 140 L CA 1.949 56.728 54.840 -0.103 0.000 0.747 140 L CB -0.588 41.426 42.059 -0.075 0.000 0.896 140 L HN 0.311 nan 8.230 nan 0.000 0.432 141 K N -0.536 119.808 120.400 -0.093 0.000 2.063 141 K HA -0.217 4.029 4.320 -0.123 0.000 0.208 141 K C 1.986 178.389 176.600 -0.329 0.000 1.048 141 K CA 1.799 57.956 56.287 -0.216 0.000 0.928 141 K CB -0.012 32.330 32.500 -0.264 0.000 0.713 141 K HN 0.386 nan 8.250 nan 0.000 0.442 142 H N -0.918 118.122 119.070 -0.051 0.000 2.399 142 H HA 0.023 4.504 4.556 -0.124 0.000 0.300 142 H C 2.351 177.466 175.328 -0.355 0.000 1.048 142 H CA 1.361 57.394 56.048 -0.026 0.000 1.370 142 H CB 0.065 29.983 29.762 0.261 0.000 1.428 142 H HN 0.301 nan 8.280 nan 0.000 0.534 143 S N 0.029 115.323 115.700 -0.677 0.000 2.370 143 S HA -0.199 4.197 4.470 -0.123 0.000 0.226 143 S C 2.161 176.545 174.600 -0.361 0.000 1.033 143 S CA 1.441 59.046 58.200 -0.991 0.000 1.011 143 S CB -0.550 62.116 63.200 -0.890 0.000 0.852 143 S HN 0.263 nan 8.310 nan 0.000 0.457 144 S N 2.432 117.993 115.700 -0.232 0.000 2.383 144 S HA 0.031 4.428 4.470 -0.123 0.000 0.229 144 S C 2.320 176.876 174.600 -0.073 0.000 1.030 144 S CA 1.143 59.269 58.200 -0.122 0.000 1.002 144 S CB -0.870 62.265 63.200 -0.108 0.000 0.829 144 S HN 0.815 nan 8.310 nan 0.000 0.467 145 A N 0.712 123.484 122.820 -0.080 0.000 1.898 145 A HA -0.012 4.234 4.320 -0.123 0.000 0.216 145 A C 1.883 179.469 177.584 0.004 0.000 1.181 145 A CA 1.163 53.175 52.037 -0.042 0.000 0.620 145 A CB -0.859 18.110 19.000 -0.051 0.000 0.819 145 A HN 0.480 nan 8.150 nan 0.000 0.442 146 F N 0.528 120.399 119.950 -0.132 0.000 2.095 146 F HA -0.186 4.256 4.527 -0.141 0.000 0.298 146 F C 1.973 177.764 175.800 -0.015 0.000 1.104 146 F CA 1.829 59.794 58.000 -0.058 0.000 1.232 146 F CB -0.217 38.786 39.000 0.004 0.000 0.987 146 F HN 0.149 nan 8.300 nan 0.000 0.475 147 L N -0.100 121.220 121.223 0.162 0.000 2.012 147 L HA -0.267 3.999 4.340 -0.123 0.000 0.210 147 L C 2.659 179.546 176.870 0.028 0.000 1.073 147 L CA 1.836 56.731 54.840 0.091 0.000 0.748 147 L CB -0.702 41.386 42.059 0.048 0.000 0.891 147 L HN 0.078 nan 8.230 nan 0.000 0.431 148 R N 0.030 120.536 120.500 0.010 0.000 2.091 148 R HA -0.162 4.104 4.340 -0.123 0.000 0.238 148 R C 2.256 178.575 176.300 0.032 0.000 1.136 148 R CA 1.558 57.666 56.100 0.014 0.000 0.959 148 R CB -0.555 29.746 30.300 0.001 0.000 0.856 148 R HN 0.415 nan 8.270 nan 0.000 0.437 149 G N 0.617 109.418 108.800 0.002 0.000 2.446 149 G HA2 -0.288 3.598 3.960 -0.123 0.000 0.217 149 G HA3 -0.288 3.598 3.960 -0.123 0.000 0.217 149 G C 1.433 176.351 174.900 0.030 0.000 1.168 149 G CA 1.034 46.172 45.100 0.063 0.000 0.771 149 G HN 0.262 nan 8.290 nan 0.000 0.551 150 M N 0.115 119.663 119.600 -0.086 0.000 2.080 150 M HA -0.040 4.366 4.480 -0.123 0.000 0.260 150 M C 2.601 178.899 176.300 -0.003 0.000 1.068 150 M CA 1.500 56.759 55.300 -0.068 0.000 1.109 150 M CB -0.261 32.321 32.600 -0.029 0.000 1.342 150 M HN 0.110 nan 8.290 nan 0.000 0.405 151 K N 0.235 120.652 120.400 0.027 0.000 2.148 151 K HA -0.054 4.192 4.320 -0.123 0.000 0.204 151 K C 2.065 178.704 176.600 0.065 0.000 1.050 151 K CA 1.246 57.559 56.287 0.043 0.000 0.942 151 K CB -0.257 32.268 32.500 0.043 0.000 0.724 151 K HN 0.306 nan 8.250 nan 0.000 0.446 152 A N 1.323 124.205 122.820 0.104 0.000 1.978 152 A HA -0.120 4.126 4.320 -0.123 0.000 0.220 152 A C 2.089 179.768 177.584 0.158 0.000 1.170 152 A CA 1.780 53.915 52.037 0.163 0.000 0.636 152 A CB -0.454 18.720 19.000 0.290 0.000 0.810 152 A HN 0.218 nan 8.150 nan 0.000 0.448 153 V N -4.516 115.446 119.914 0.080 0.000 3.542 153 V HA 0.580 4.627 4.120 -0.123 0.000 0.296 153 V C 1.140 177.285 176.094 0.085 0.000 1.364 153 V CA 0.476 62.815 62.300 0.065 0.000 1.118 153 V CB -0.750 31.012 31.823 -0.101 0.000 0.972 153 V HN 1.467 nan 8.190 nan 0.000 0.430 154 G N 0.577 109.411 108.800 0.057 0.000 2.132 154 G HA2 -0.295 3.592 3.960 -0.123 0.000 0.228 154 G HA3 -0.295 3.592 3.960 -0.123 0.000 0.228 154 G C -0.123 174.788 174.900 0.019 0.000 1.000 154 G CA 0.387 45.514 45.100 0.044 0.000 0.693 154 G HN 0.718 nan 8.290 nan 0.000 0.515 155 M N 1.329 120.934 119.600 0.009 0.000 2.188 155 M HA 0.713 5.119 4.480 -0.123 0.000 0.357 155 M C 0.778 177.092 176.300 0.023 0.000 1.204 155 M CA -0.090 55.211 55.300 0.001 0.000 1.095 155 M CB 0.961 33.550 32.600 -0.019 0.000 1.604 155 M HN 0.745 nan 8.290 nan 0.000 0.464 156 A N 3.282 126.122 122.820 0.032 0.000 2.445 156 A HA 0.473 4.719 4.320 -0.123 0.000 0.242 156 A C 0.078 177.704 177.584 0.070 0.000 1.075 156 A CA -0.071 52.001 52.037 0.059 0.000 0.777 156 A CB -0.060 18.988 19.000 0.080 0.000 1.013 156 A HN 0.843 nan 8.150 nan 0.000 0.493 157 T N -0.903 113.709 114.554 0.096 0.000 2.918 157 T HA 0.720 4.996 4.350 -0.123 0.000 0.286 157 T C -0.365 174.428 174.700 0.155 0.000 1.026 157 T CA -0.545 61.625 62.100 0.117 0.000 1.031 157 T CB 1.536 70.470 68.868 0.110 0.000 1.046 157 T HN 0.505 nan 8.240 nan 0.000 0.479 158 T N 1.786 116.442 114.554 0.171 0.000 2.965 158 T HA 0.599 4.875 4.350 -0.123 0.000 0.306 158 T C 0.416 175.209 174.700 0.154 0.000 0.991 158 T CA -0.785 61.448 62.100 0.222 0.000 1.001 158 T CB 1.026 70.125 68.868 0.385 0.000 0.984 158 T HN 1.053 nan 8.240 nan 0.000 0.446 159 G N 3.084 111.952 108.800 0.113 0.000 2.403 159 G HA2 0.589 4.475 3.960 -0.123 0.000 0.259 159 G HA3 0.589 4.475 3.960 -0.123 0.000 0.259 159 G C -0.410 174.586 174.900 0.161 0.000 1.244 159 G CA -0.490 44.678 45.100 0.113 0.000 0.849 159 G HN 0.755 nan 8.290 nan 0.000 0.532 160 K N 1.141 121.610 120.400 0.116 0.000 2.536 160 K HA 0.420 4.666 4.320 -0.123 0.000 0.269 160 K C -1.733 174.911 176.600 0.073 0.000 0.965 160 K CA -1.107 55.154 56.287 -0.043 0.000 0.860 160 K CB 1.769 33.947 32.500 -0.536 0.000 1.423 160 K HN 0.478 nan 8.250 nan 0.000 0.438 161 H N 1.358 120.658 119.070 0.383 0.000 2.673 161 H HA 0.261 4.743 4.556 -0.124 0.000 0.293 161 H C -1.152 174.163 175.328 -0.022 0.000 1.065 161 H CA -0.559 55.604 56.048 0.191 0.000 1.236 161 H CB 0.363 30.218 29.762 0.155 0.000 1.389 161 H HN 0.486 nan 8.280 nan 0.000 0.481 162 F N 6.051 125.749 119.950 -0.419 0.000 2.607 162 F HA 0.113 4.565 4.527 -0.125 0.000 0.374 162 F C -1.546 173.799 175.800 -0.758 0.000 1.104 162 F CA -1.889 55.431 58.000 -1.135 0.000 1.296 162 F CB 1.050 39.505 39.000 -0.908 0.000 1.085 162 F HN 0.423 nan 8.300 nan 0.000 0.584 163 P HA 0.241 nan 4.420 nan 0.000 0.257 163 P C -0.502 176.214 177.300 -0.972 0.000 1.325 163 P CA 0.488 62.319 63.100 -2.114 0.000 0.850 163 P CB 0.168 30.483 31.700 -2.308 0.000 1.324 164 G N 0.217 108.732 108.800 -0.475 0.000 2.621 164 G HA2 -0.099 3.787 3.960 -0.123 0.000 0.355 164 G HA3 -0.099 3.787 3.960 -0.123 0.000 0.355 164 G C -0.581 174.394 174.900 0.125 0.000 1.509 164 G CA -0.589 44.565 45.100 0.090 0.000 1.000 164 G HN 0.170 nan 8.290 nan 0.000 0.646 165 H N 1.881 121.027 119.070 0.128 0.000 2.549 165 H HA 0.202 4.686 4.556 -0.119 0.000 0.279 165 H C 2.118 177.472 175.328 0.042 0.000 1.018 165 H CA 1.122 57.206 56.048 0.059 0.000 1.175 165 H CB 0.448 30.225 29.762 0.025 0.000 1.485 165 H HN 0.695 nan 8.280 nan 0.000 0.543 166 G N -0.099 108.815 108.800 0.191 0.000 2.471 166 G HA2 -0.102 3.785 3.960 -0.123 0.000 0.219 166 G HA3 -0.102 3.785 3.960 -0.123 0.000 0.219 166 G C 1.244 176.186 174.900 0.071 0.000 1.125 166 G CA 0.616 45.789 45.100 0.121 0.000 0.775 166 G HN 0.380 nan 8.290 nan 0.000 0.548 167 A N -0.081 122.767 122.820 0.047 0.000 2.535 167 A HA 0.562 4.808 4.320 -0.123 0.000 0.273 167 A C 0.372 177.950 177.584 -0.010 0.000 1.267 167 A CA -0.209 51.839 52.037 0.019 0.000 0.940 167 A CB 0.515 19.528 19.000 0.022 0.000 1.101 167 A HN 0.066 nan 8.150 nan 0.000 0.521 168 V N 1.774 121.667 119.914 -0.035 0.000 2.364 168 V HA 0.079 4.126 4.120 -0.123 0.000 0.252 168 V C 0.834 176.915 176.094 -0.021 0.000 1.075 168 V CA 0.838 63.086 62.300 -0.086 0.000 1.033 168 V CB -0.496 31.200 31.823 -0.211 0.000 1.116 168 V HN 0.574 nan 8.190 nan 0.000 0.488 169 I N 2.775 123.333 120.570 -0.021 0.000 4.288 169 I HA 0.347 4.443 4.170 -0.123 0.000 0.331 169 I C 1.210 177.316 176.117 -0.019 0.000 1.322 169 I CA 0.260 61.556 61.300 -0.007 0.000 1.149 169 I CB 0.417 38.419 38.000 0.004 0.000 1.112 169 I HN 0.573 nan 8.210 nan 0.000 0.403 170 A N 0.522 123.322 122.820 -0.033 0.000 2.294 170 A HA 0.505 4.751 4.320 -0.123 0.000 0.330 170 A C -0.990 176.541 177.584 -0.088 0.000 1.133 170 A CA -0.296 51.712 52.037 -0.048 0.000 0.836 170 A CB 0.826 19.805 19.000 -0.034 0.000 1.190 170 A HN 0.076 nan 8.150 nan 0.000 0.492 171 D N 0.395 120.704 120.400 -0.152 0.000 2.329 171 D HA 0.327 4.893 4.640 -0.123 0.000 0.232 171 D C 1.300 177.402 176.300 -0.329 0.000 1.088 171 D CA 0.417 54.247 54.000 -0.282 0.000 0.835 171 D CB 1.278 41.811 40.800 -0.444 0.000 1.078 171 D HN 0.391 nan 8.370 nan 0.000 0.495 172 S N 3.274 118.858 115.700 -0.194 0.000 2.481 172 S HA -0.149 4.248 4.470 -0.123 0.000 0.231 172 S C 0.871 175.455 174.600 -0.028 0.000 0.996 172 S CA 0.568 58.705 58.200 -0.105 0.000 0.942 172 S CB -0.418 62.761 63.200 -0.035 0.000 0.768 172 S HN 0.716 nan 8.310 nan 0.000 0.520 173 H N -0.003 119.054 119.070 -0.023 0.000 3.211 173 H HA -0.114 4.369 4.556 -0.122 0.000 0.240 173 H C -0.021 175.301 175.328 -0.010 0.000 1.148 173 H CA 1.299 57.336 56.048 -0.017 0.000 1.160 173 H CB -2.099 27.648 29.762 -0.026 0.000 1.232 173 H HN 0.457 nan 8.280 nan 0.000 0.321 174 L N -0.160 121.100 121.223 0.062 0.000 2.341 174 L HA 0.226 4.493 4.340 -0.123 0.000 0.267 174 L C 1.876 178.780 176.870 0.057 0.000 1.022 174 L CA -0.633 54.243 54.840 0.059 0.000 0.844 174 L CB 0.763 42.856 42.059 0.058 0.000 1.436 174 L HN -0.055 nan 8.230 nan 0.000 0.483 175 E N -0.849 119.395 120.200 0.074 0.000 2.208 175 E HA -0.077 4.199 4.350 -0.123 0.000 0.193 175 E C 0.124 176.801 176.600 0.128 0.000 0.988 175 E CA 0.752 57.212 56.400 0.099 0.000 0.828 175 E CB 0.231 30.001 29.700 0.117 0.000 0.763 175 E HN 0.387 nan 8.360 nan 0.000 0.478 176 T N 2.154 116.748 114.554 0.066 0.000 2.772 176 T HA 0.267 4.544 4.350 -0.123 0.000 0.288 176 T C -2.701 171.982 174.700 -0.028 0.000 0.994 176 T CA -2.839 59.201 62.100 -0.100 0.000 0.951 176 T CB 1.016 69.700 68.868 -0.307 0.000 0.933 176 T HN -0.202 nan 8.240 nan 0.000 0.447 177 P HA 0.251 nan 4.420 nan 0.000 0.272 177 P C -1.228 176.004 177.300 -0.114 0.000 1.223 177 P CA -0.216 62.840 63.100 -0.073 0.000 0.784 177 P CB 0.344 31.946 31.700 -0.163 0.000 0.923 178 Y N -0.013 120.135 120.300 -0.253 0.000 2.446 178 Y HA 0.421 4.898 4.550 -0.122 0.000 0.338 178 Y C 0.324 176.057 175.900 -0.278 0.000 1.055 178 Y CA -0.449 57.490 58.100 -0.268 0.000 1.101 178 Y CB 1.352 39.718 38.460 -0.157 0.000 1.221 178 Y HN 0.243 nan 8.280 nan 0.000 0.460 179 D N 1.894 122.153 120.400 -0.235 0.000 2.462 179 D HA 0.177 4.743 4.640 -0.123 0.000 0.245 179 D C -0.147 176.200 176.300 0.078 0.000 1.122 179 D CA -0.258 53.668 54.000 -0.124 0.000 0.864 179 D CB 0.985 41.636 40.800 -0.248 0.000 1.098 179 D HN 0.579 nan 8.370 nan 0.000 0.541 180 E N 2.376 122.657 120.200 0.135 0.000 2.476 180 E HA 0.057 4.334 4.350 -0.123 0.000 0.191 180 E C 0.250 177.010 176.600 0.267 0.000 1.064 180 E CA -0.087 56.455 56.400 0.238 0.000 0.866 180 E CB 0.401 30.203 29.700 0.171 0.000 0.952 180 E HN 0.364 nan 8.360 nan 0.000 0.492 181 R N 0.974 121.590 120.500 0.193 0.000 2.570 181 R HA 0.019 4.286 4.340 -0.123 0.000 0.277 181 R C 1.134 177.454 176.300 0.033 0.000 1.039 181 R CA 0.199 56.360 56.100 0.103 0.000 1.065 181 R CB 0.471 30.842 30.300 0.117 0.000 0.964 181 R HN 0.158 nan 8.270 nan 0.000 0.428 182 E N 0.200 120.248 120.200 -0.253 0.000 2.204 182 E HA -0.116 4.160 4.350 -0.123 0.000 0.194 182 E C 0.467 177.016 176.600 -0.085 0.000 0.989 182 E CA 1.010 57.138 56.400 -0.453 0.000 0.824 182 E CB 0.258 29.695 29.700 -0.438 0.000 0.756 182 E HN 0.402 nan 8.360 nan 0.000 0.477 183 T N -0.369 114.223 114.554 0.064 0.000 2.916 183 T HA 0.435 4.711 4.350 -0.123 0.000 0.298 183 T C -0.308 174.522 174.700 0.217 0.000 1.031 183 T CA -0.831 61.389 62.100 0.200 0.000 0.993 183 T CB 1.127 70.054 68.868 0.098 0.000 1.045 183 T HN 0.206 nan 8.240 nan 0.000 0.454 184 I N 2.223 122.949 120.570 0.260 0.000 3.762 184 I HA 0.579 4.676 4.170 -0.123 0.000 0.333 184 I C 1.597 177.738 176.117 0.041 0.000 1.566 184 I CA -0.619 60.720 61.300 0.066 0.000 1.129 184 I CB 0.045 37.973 38.000 -0.119 0.000 1.218 184 I HN 0.553 nan 8.210 nan 0.000 0.456 185 A N 1.248 124.130 122.820 0.104 0.000 1.940 185 A HA -0.217 4.029 4.320 -0.123 0.000 0.219 185 A C 2.301 179.919 177.584 0.057 0.000 1.176 185 A CA 1.958 54.049 52.037 0.090 0.000 0.631 185 A CB -0.474 18.583 19.000 0.094 0.000 0.814 185 A HN 0.681 nan 8.150 nan 0.000 0.446 186 Q N -0.546 119.280 119.800 0.042 0.000 2.050 186 Q HA -0.205 4.061 4.340 -0.123 0.000 0.202 186 Q C 1.702 177.720 176.000 0.029 0.000 0.980 186 Q CA 1.696 57.516 55.803 0.028 0.000 0.840 186 Q CB -0.304 28.443 28.738 0.015 0.000 0.898 186 Q HN 0.709 nan 8.270 nan 0.000 0.424 187 D N 0.458 120.873 120.400 0.026 0.000 2.104 187 D HA -0.194 4.372 4.640 -0.123 0.000 0.194 187 D C 1.672 178.049 176.300 0.129 0.000 0.994 187 D CA 1.238 55.268 54.000 0.050 0.000 0.830 187 D CB -0.097 40.712 40.800 0.015 0.000 0.959 187 D HN 0.143 nan 8.370 nan 0.000 0.452 188 M N 0.130 119.769 119.600 0.065 0.000 2.254 188 M HA -0.048 4.359 4.480 -0.123 0.000 0.265 188 M C 2.005 178.420 176.300 0.191 0.000 1.066 188 M CA 0.947 56.322 55.300 0.126 0.000 1.123 188 M CB 0.071 32.673 32.600 0.004 0.000 1.388 188 M HN 0.076 nan 8.290 nan 0.000 0.425 189 A N 0.852 123.736 122.820 0.108 0.000 1.948 189 A HA -0.217 4.030 4.320 -0.123 0.000 0.220 189 A C 1.906 179.524 177.584 0.056 0.000 1.177 189 A CA 1.806 53.890 52.037 0.079 0.000 0.636 189 A CB -1.037 17.991 19.000 0.046 0.000 0.815 189 A HN 0.590 nan 8.150 nan 0.000 0.449 190 I N -1.934 118.645 120.570 0.014 0.000 2.179 190 I HA -0.261 3.835 4.170 -0.123 0.000 0.242 190 I C 2.300 178.329 176.117 -0.146 0.000 1.088 190 I CA 1.529 62.759 61.300 -0.117 0.000 1.357 190 I CB -0.441 37.414 38.000 -0.243 0.000 1.051 190 I HN 0.340 nan 8.210 nan 0.000 0.409 191 F N 0.578 120.546 119.950 0.030 0.000 2.102 191 F HA -0.194 4.257 4.527 -0.126 0.000 0.298 191 F C 2.764 178.593 175.800 0.048 0.000 1.105 191 F CA 1.478 59.513 58.000 0.060 0.000 1.239 191 F CB -0.567 38.556 39.000 0.204 0.000 0.991 191 F HN -0.086 nan 8.300 nan 0.000 0.474 192 R N 0.803 121.455 120.500 0.254 0.000 2.096 192 R HA -0.233 4.033 4.340 -0.123 0.000 0.240 192 R C 2.318 178.673 176.300 0.091 0.000 1.139 192 R CA 1.615 57.809 56.100 0.157 0.000 0.952 192 R CB -0.612 29.768 30.300 0.134 0.000 0.854 192 R HN 0.289 nan 8.270 nan 0.000 0.436 193 A N 0.686 123.539 122.820 0.056 0.000 1.877 193 A HA -0.184 4.062 4.320 -0.123 0.000 0.216 193 A C 2.093 179.685 177.584 0.014 0.000 1.186 193 A CA 1.366 53.416 52.037 0.021 0.000 0.620 193 A CB -0.414 18.582 19.000 -0.008 0.000 0.822 193 A HN 0.416 nan 8.150 nan 0.000 0.443 194 Q N -0.433 119.367 119.800 -0.001 0.000 2.172 194 Q HA -0.024 4.242 4.340 -0.123 0.000 0.200 194 Q C 2.128 178.158 176.000 0.049 0.000 0.964 194 Q CA 1.109 56.910 55.803 -0.003 0.000 0.855 194 Q CB -0.416 28.290 28.738 -0.053 0.000 0.918 194 Q HN 0.782 nan 8.270 nan 0.000 0.444 195 I N 0.985 121.602 120.570 0.080 0.000 2.179 195 I HA -0.268 3.829 4.170 -0.123 0.000 0.242 195 I C 2.156 178.336 176.117 0.105 0.000 1.088 195 I CA 1.259 62.640 61.300 0.135 0.000 1.357 195 I CB -0.248 37.840 38.000 0.146 0.000 1.051 195 I HN 0.206 nan 8.210 nan 0.000 0.409 196 E N 0.844 121.088 120.200 0.074 0.000 2.110 196 E HA -0.213 4.063 4.350 -0.123 0.000 0.193 196 E C 2.265 178.888 176.600 0.038 0.000 0.988 196 E CA 1.203 57.635 56.400 0.052 0.000 0.804 196 E CB -0.197 29.528 29.700 0.042 0.000 0.745 196 E HN 0.527 nan 8.360 nan 0.000 0.458 197 A N 0.441 123.281 122.820 0.034 0.000 2.121 197 A HA 0.030 4.276 4.320 -0.123 0.000 0.218 197 A C 1.886 179.487 177.584 0.028 0.000 1.154 197 A CA 1.143 53.193 52.037 0.022 0.000 0.679 197 A CB -0.594 18.412 19.000 0.010 0.000 0.795 197 A HN 0.372 nan 8.150 nan 0.000 0.458 198 G N -1.543 107.285 108.800 0.046 0.000 2.147 198 G HA2 -0.218 3.668 3.960 -0.123 0.000 0.244 198 G HA3 -0.218 3.668 3.960 -0.123 0.000 0.244 198 G C 0.788 175.719 174.900 0.051 0.000 1.005 198 G CA 0.920 46.048 45.100 0.046 0.000 0.713 198 G HN 1.646 nan 8.290 nan 0.000 0.515 199 V N -2.539 117.410 119.914 0.060 0.000 3.621 199 V HA 0.624 4.670 4.120 -0.123 0.000 0.285 199 V C 0.861 177.003 176.094 0.081 0.000 1.346 199 V CA 0.125 62.458 62.300 0.054 0.000 1.104 199 V CB 0.150 31.991 31.823 0.030 0.000 0.913 199 V HN 0.343 nan 8.190 nan 0.000 0.432 200 L N 1.177 122.477 121.223 0.129 0.000 2.298 200 L HA 0.555 4.821 4.340 -0.123 0.000 0.284 200 L C 0.480 177.498 176.870 0.247 0.000 1.013 200 L CA -0.402 54.547 54.840 0.182 0.000 0.824 200 L CB 1.603 43.774 42.059 0.187 0.000 1.221 200 L HN 0.079 nan 8.230 nan 0.000 0.418 201 D N 2.201 122.706 120.400 0.175 0.000 2.249 201 D HA 0.115 4.682 4.640 -0.123 0.000 0.205 201 D C 0.599 177.001 176.300 0.169 0.000 0.962 201 D CA 0.650 54.725 54.000 0.124 0.000 0.860 201 D CB 0.927 41.779 40.800 0.088 0.000 0.955 201 D HN 0.583 nan 8.370 nan 0.000 0.505 202 A N -0.001 122.967 122.820 0.248 0.000 2.593 202 A HA 0.707 4.953 4.320 -0.123 0.000 0.290 202 A C -1.472 176.179 177.584 0.112 0.000 1.126 202 A CA -0.566 51.567 52.037 0.159 0.000 0.695 202 A CB 2.280 21.228 19.000 -0.087 0.000 1.290 202 A HN 0.021 nan 8.150 nan 0.000 0.414 203 M N 0.823 120.380 119.600 -0.071 0.000 2.378 203 M HA 0.624 5.030 4.480 -0.123 0.000 0.289 203 M C -1.307 175.001 176.300 0.013 0.000 1.136 203 M CA -0.161 55.050 55.300 -0.148 0.000 0.917 203 M CB 1.970 34.210 32.600 -0.599 0.000 1.669 203 M HN 0.790 nan 8.290 nan 0.000 0.461 204 M N 7.469 127.145 119.600 0.127 0.000 2.149 204 M HA 0.623 5.029 4.480 -0.123 0.000 0.342 204 M C -2.538 173.838 176.300 0.126 0.000 1.068 204 M CA -1.642 53.761 55.300 0.172 0.000 0.991 204 M CB 1.661 34.355 32.600 0.157 0.000 1.596 204 M HN 0.384 nan 8.290 nan 0.000 0.439 205 P HA 0.286 nan 4.420 nan 0.000 0.279 205 P C -1.320 176.073 177.300 0.155 0.000 1.252 205 P CA -0.453 62.728 63.100 0.134 0.000 0.811 205 P CB 0.841 32.626 31.700 0.142 0.000 1.035 206 A N 1.462 124.341 122.820 0.097 0.000 2.409 206 A HA 0.118 4.364 4.320 -0.123 0.000 0.262 206 A C 0.203 177.830 177.584 0.071 0.000 1.113 206 A CA -0.134 51.981 52.037 0.130 0.000 0.790 206 A CB -0.759 18.278 19.000 0.063 0.000 1.046 206 A HN 0.661 nan 8.150 nan 0.000 0.496 207 H N 2.003 121.068 119.070 -0.007 0.000 2.998 207 H HA 0.479 4.962 4.556 -0.122 0.000 0.241 207 H C -0.928 174.302 175.328 -0.163 0.000 1.852 207 H CA 0.214 56.227 56.048 -0.058 0.000 1.419 207 H CB -0.562 29.184 29.762 -0.027 0.000 1.793 207 H HN 0.245 nan 8.280 nan 0.000 0.553 208 V N 3.794 123.457 119.914 -0.418 0.000 2.851 208 V HA 0.202 4.248 4.120 -0.123 0.000 0.307 208 V C -0.612 175.016 176.094 -0.777 0.000 1.129 208 V CA -1.035 60.861 62.300 -0.673 0.000 0.932 208 V CB 2.347 33.658 31.823 -0.852 0.000 1.024 208 V HN 0.200 nan 8.190 nan 0.000 0.426 209 V N 4.431 123.803 119.914 -0.902 0.000 2.439 209 V HA 0.407 4.454 4.120 -0.123 0.000 0.282 209 V C -1.014 174.614 176.094 -0.776 0.000 1.039 209 V CA -0.424 61.381 62.300 -0.825 0.000 0.913 209 V CB 1.149 32.168 31.823 -1.341 0.000 0.983 209 V HN 0.798 nan 8.190 nan 0.000 0.460 210 Y N 6.228 126.468 120.300 -0.101 0.000 2.919 210 Y HA 0.346 4.822 4.550 -0.124 0.000 0.341 210 Y C -1.534 174.498 175.900 0.221 0.000 1.045 210 Y CA -2.442 55.722 58.100 0.108 0.000 1.218 210 Y CB 0.950 39.526 38.460 0.193 0.000 1.137 210 Y HN 0.507 nan 8.280 nan 0.000 0.577 211 P HA -0.196 nan 4.420 nan 0.000 0.222 211 P C 0.919 178.208 177.300 -0.020 0.000 1.147 211 P CA 1.669 64.819 63.100 0.084 0.000 0.790 211 P CB 0.341 32.080 31.700 0.065 0.000 0.780 212 H N -2.478 116.694 119.070 0.170 0.000 2.555 212 H HA 0.027 4.509 4.556 -0.123 0.000 0.269 212 H C 1.193 176.411 175.328 -0.183 0.000 0.988 212 H CA 0.935 56.982 56.048 -0.001 0.000 1.178 212 H CB 0.004 29.753 29.762 -0.023 0.000 1.373 212 H HN 0.309 nan 8.280 nan 0.000 0.588 213 Y N -0.327 120.006 120.300 0.054 0.000 2.594 213 Y HA 0.149 4.626 4.550 -0.121 0.000 0.283 213 Y C 0.348 175.930 175.900 -0.529 0.000 1.140 213 Y CA -0.106 57.871 58.100 -0.206 0.000 1.261 213 Y CB 1.181 39.628 38.460 -0.021 0.000 1.358 213 Y HN 0.035 nan 8.280 nan 0.000 0.513 214 D N -2.230 118.121 120.400 -0.082 0.000 2.663 214 D HA 0.479 5.046 4.640 -0.123 0.000 0.233 214 D C -0.188 176.128 176.300 0.027 0.000 1.240 214 D CA 0.087 53.983 54.000 -0.173 0.000 0.774 214 D CB 1.368 41.992 40.800 -0.293 0.000 1.443 214 D HN 0.027 nan 8.370 nan 0.000 0.441 215 A N 1.800 124.617 122.820 -0.005 0.000 2.123 215 A HA 0.156 4.402 4.320 -0.123 0.000 0.214 215 A C 0.683 178.275 177.584 0.014 0.000 1.152 215 A CA 0.782 52.827 52.037 0.014 0.000 0.728 215 A CB -0.111 18.895 19.000 0.009 0.000 0.814 215 A HN 0.516 nan 8.150 nan 0.000 0.464 216 Q N 0.266 120.102 119.800 0.060 0.000 2.226 216 Q HA 0.400 4.666 4.340 -0.123 0.000 0.256 216 Q C -2.617 173.426 176.000 0.072 0.000 0.962 216 Q CA -2.483 53.356 55.803 0.060 0.000 0.887 216 Q CB 1.257 30.057 28.738 0.104 0.000 1.282 216 Q HN 0.127 nan 8.270 nan 0.000 0.449 217 P HA -0.072 nan 4.420 nan 0.000 0.268 217 P C -0.387 176.965 177.300 0.086 0.000 1.205 217 P CA 0.251 63.290 63.100 -0.102 0.000 0.771 217 P CB 0.785 32.345 31.700 -0.233 0.000 0.858 218 A N 3.403 126.241 122.820 0.030 0.000 1.917 218 A HA -0.231 4.015 4.320 -0.123 0.000 0.219 218 A C 2.138 179.814 177.584 0.153 0.000 1.182 218 A CA 2.540 54.593 52.037 0.026 0.000 0.633 218 A CB -1.804 16.941 19.000 -0.425 0.000 0.819 218 A HN 0.652 nan 8.150 nan 0.000 0.448 219 S N -1.391 114.381 115.700 0.121 0.000 2.500 219 S HA 0.174 4.570 4.470 -0.123 0.000 0.239 219 S C 1.263 175.959 174.600 0.159 0.000 0.989 219 S CA 1.009 59.303 58.200 0.155 0.000 0.951 219 S CB -0.317 62.992 63.200 0.182 0.000 0.759 219 S HN 0.952 nan 8.310 nan 0.000 0.523 220 G N 0.157 109.056 108.800 0.165 0.000 4.238 220 G HA2 0.412 4.298 3.960 -0.123 0.000 0.292 220 G HA3 0.412 4.298 3.960 -0.123 0.000 0.292 220 G C -0.349 174.642 174.900 0.152 0.000 1.036 220 G CA -0.108 45.077 45.100 0.142 0.000 0.812 220 G HN 0.428 nan 8.290 nan 0.000 0.489 221 S N -0.250 115.577 115.700 0.211 0.000 2.596 221 S HA 0.483 4.879 4.470 -0.123 0.000 0.318 221 S C 1.362 176.097 174.600 0.225 0.000 1.097 221 S CA -0.281 58.070 58.200 0.252 0.000 1.080 221 S CB 1.506 64.966 63.200 0.435 0.000 0.991 221 S HN 0.049 nan 8.310 nan 0.000 0.471 222 S N 3.752 119.543 115.700 0.153 0.000 2.400 222 S HA -0.101 4.295 4.470 -0.123 0.000 0.232 222 S C 1.307 175.964 174.600 0.095 0.000 1.025 222 S CA 1.419 59.683 58.200 0.108 0.000 0.993 222 S CB -0.598 62.647 63.200 0.075 0.000 0.808 222 S HN 0.873 nan 8.310 nan 0.000 0.478 223 Y N 0.837 121.130 120.300 -0.011 0.000 2.070 223 Y HA -0.238 4.239 4.550 -0.123 0.000 0.280 223 Y C 1.906 177.733 175.900 -0.121 0.000 1.148 223 Y CA 1.521 59.539 58.100 -0.136 0.000 1.125 223 Y CB -0.632 37.657 38.460 -0.286 0.000 0.975 223 Y HN 0.278 nan 8.280 nan 0.000 0.492 224 W N 0.063 121.391 121.300 0.048 0.000 2.379 224 W HA -0.114 4.474 4.660 -0.120 0.000 0.307 224 W C 2.244 178.802 176.519 0.065 0.000 1.200 224 W CA 1.200 58.552 57.345 0.011 0.000 1.297 224 W CB -0.328 29.204 29.460 0.121 0.000 1.140 224 W HN 0.028 nan 8.180 nan 0.000 0.507 225 L N -0.314 121.079 121.223 0.283 0.000 2.341 225 L HA 0.013 4.279 4.340 -0.123 0.000 0.214 225 L C 1.908 178.813 176.870 0.057 0.000 1.115 225 L CA 1.040 55.971 54.840 0.151 0.000 0.820 225 L CB -0.441 41.700 42.059 0.136 0.000 0.944 225 L HN -0.023 nan 8.230 nan 0.000 0.452 226 K N -0.677 119.740 120.400 0.029 0.000 2.324 226 K HA 0.010 4.256 4.320 -0.123 0.000 0.222 226 K C 1.886 178.457 176.600 -0.049 0.000 1.107 226 K CA 0.039 56.324 56.287 -0.003 0.000 0.873 226 K CB -0.046 32.458 32.500 0.007 0.000 1.270 226 K HN -0.025 nan 8.250 nan 0.000 0.456 227 Q N 1.284 121.020 119.800 -0.106 0.000 2.061 227 Q HA -0.165 4.101 4.340 -0.123 0.000 0.204 227 Q C 1.915 177.795 176.000 -0.200 0.000 0.984 227 Q CA 1.892 57.597 55.803 -0.163 0.000 0.846 227 Q CB 0.137 28.734 28.738 -0.235 0.000 0.902 227 Q HN 0.085 nan 8.270 nan 0.000 0.421 228 V N 0.165 119.907 119.914 -0.287 0.000 2.326 228 V HA -0.177 3.869 4.120 -0.123 0.000 0.238 228 V C 2.160 178.262 176.094 0.013 0.000 1.038 228 V CA 1.177 63.384 62.300 -0.156 0.000 1.032 228 V CB -0.671 31.044 31.823 -0.180 0.000 0.675 228 V HN 0.383 nan 8.190 nan 0.000 0.467 229 L N 0.027 121.269 121.223 0.032 0.000 2.046 229 L HA -0.096 4.171 4.340 -0.123 0.000 0.208 229 L C 2.528 179.385 176.870 -0.022 0.000 1.077 229 L CA 2.006 56.770 54.840 -0.126 0.000 0.747 229 L CB -0.633 41.203 42.059 -0.372 0.000 0.896 229 L HN 0.166 nan 8.230 nan 0.000 0.432 230 R N -0.434 120.066 120.500 0.001 0.000 2.055 230 R HA 0.065 4.331 4.340 -0.123 0.000 0.221 230 R C 2.168 178.471 176.300 0.006 0.000 1.154 230 R CA 1.422 57.533 56.100 0.018 0.000 0.975 230 R CB -0.618 29.685 30.300 0.005 0.000 0.869 230 R HN 0.475 nan 8.270 nan 0.000 0.437 231 E N 0.551 120.744 120.200 -0.011 0.000 2.051 231 E HA -0.149 4.127 4.350 -0.123 0.000 0.189 231 E C 1.862 178.459 176.600 -0.004 0.000 0.979 231 E CA 0.856 57.249 56.400 -0.012 0.000 0.803 231 E CB 0.056 29.743 29.700 -0.022 0.000 0.761 231 E HN 0.126 nan 8.360 nan 0.000 0.451 232 E N 1.106 121.301 120.200 -0.008 0.000 2.051 232 E HA -0.058 4.218 4.350 -0.123 0.000 0.189 232 E C 1.809 178.429 176.600 0.034 0.000 0.979 232 E CA 0.986 57.392 56.400 0.010 0.000 0.803 232 E CB -0.018 29.684 29.700 0.003 0.000 0.761 232 E HN 0.157 nan 8.360 nan 0.000 0.451 233 L N -1.127 120.124 121.223 0.046 0.000 2.477 233 L HA 0.275 4.542 4.340 -0.123 0.000 0.220 233 L C 1.310 178.224 176.870 0.073 0.000 1.106 233 L CA 0.388 55.270 54.840 0.070 0.000 0.851 233 L CB -0.080 42.030 42.059 0.084 0.000 0.994 233 L HN 0.434 nan 8.230 nan 0.000 0.462 234 G N 0.765 109.600 108.800 0.059 0.000 2.176 234 G HA2 -0.344 3.542 3.960 -0.123 0.000 0.252 234 G HA3 -0.344 3.542 3.960 -0.123 0.000 0.252 234 G C 0.102 175.045 174.900 0.072 0.000 1.024 234 G CA -0.151 44.977 45.100 0.047 0.000 0.755 234 G HN 0.209 nan 8.290 nan 0.000 0.507 235 F N 0.828 120.734 119.950 -0.073 0.000 2.543 235 F HA 0.524 4.975 4.527 -0.126 0.000 0.375 235 F C 1.168 176.919 175.800 -0.081 0.000 1.075 235 F CA -0.608 57.336 58.000 -0.092 0.000 1.225 235 F CB 0.814 39.718 39.000 -0.161 0.000 1.099 235 F HN -0.074 nan 8.300 nan 0.000 0.561 236 K N 4.522 124.478 120.400 -0.741 0.000 2.358 236 K HA 0.258 4.504 4.320 -0.123 0.000 0.200 236 K C 0.873 176.989 176.600 -0.807 0.000 1.030 236 K CA 0.363 56.293 56.287 -0.595 0.000 1.097 236 K CB 0.357 32.666 32.500 -0.318 0.000 0.862 236 K HN 0.755 nan 8.250 nan 0.000 0.534 237 G N 1.099 108.910 108.800 -1.649 0.000 2.510 237 G HA2 0.335 4.221 3.960 -0.123 0.000 0.280 237 G HA3 0.335 4.221 3.960 -0.123 0.000 0.280 237 G C -0.130 174.483 174.900 -0.478 0.000 1.386 237 G CA -0.623 43.899 45.100 -0.963 0.000 1.047 237 G HN -0.034 nan 8.290 nan 0.000 0.527 238 I N 0.523 120.990 120.570 -0.172 0.000 2.441 238 I HA 0.180 4.276 4.170 -0.123 0.000 0.287 238 I C -0.008 176.027 176.117 -0.137 0.000 1.049 238 I CA -0.056 61.150 61.300 -0.157 0.000 1.381 238 I CB 1.138 38.987 38.000 -0.251 0.000 1.409 238 I HN -0.121 nan 8.210 nan 0.000 0.523 239 V N 7.786 127.643 119.914 -0.095 0.000 2.370 239 V HA 0.362 4.408 4.120 -0.123 0.000 0.283 239 V C -0.050 176.004 176.094 -0.067 0.000 1.023 239 V CA -0.543 61.712 62.300 -0.076 0.000 0.857 239 V CB 1.128 32.973 31.823 0.037 0.000 0.985 239 V HN 0.364 nan 8.190 nan 0.000 0.443 240 F N 2.695 122.710 119.950 0.108 0.000 2.379 240 F HA 0.490 4.951 4.527 -0.110 0.000 0.332 240 F C 1.163 176.981 175.800 0.031 0.000 1.096 240 F CA -0.469 57.570 58.000 0.065 0.000 1.105 240 F CB 1.724 40.701 39.000 -0.038 0.000 1.189 240 F HN 0.586 nan 8.300 nan 0.000 0.515 241 S N 0.810 116.648 115.700 0.230 0.000 2.655 241 S HA 0.171 4.567 4.470 -0.123 0.000 0.265 241 S C -0.463 174.171 174.600 0.057 0.000 1.240 241 S CA -1.180 57.096 58.200 0.127 0.000 0.986 241 S CB 0.732 63.995 63.200 0.106 0.000 0.985 241 S HN 0.631 nan 8.310 nan 0.000 0.562 242 D N -0.175 120.245 120.400 0.033 0.000 2.363 242 D HA 0.023 4.590 4.640 -0.123 0.000 0.240 242 D C -0.347 175.902 176.300 -0.086 0.000 1.236 242 D CA -0.336 53.640 54.000 -0.040 0.000 0.927 242 D CB -0.002 40.744 40.800 -0.090 0.000 1.150 242 D HN 0.595 nan 8.370 nan 0.000 0.458 243 D N 0.292 120.617 120.400 -0.125 0.000 2.349 243 D HA -0.017 4.550 4.640 -0.123 0.000 0.266 243 D C 1.119 177.351 176.300 -0.113 0.000 1.293 243 D CA -0.107 53.830 54.000 -0.106 0.000 0.926 243 D CB 0.142 40.881 40.800 -0.103 0.000 1.090 243 D HN 0.362 nan 8.370 nan 0.000 0.502 244 L N 2.887 124.073 121.223 -0.062 0.000 2.217 244 L HA -0.141 4.126 4.340 -0.123 0.000 0.211 244 L C 2.434 179.276 176.870 -0.047 0.000 1.107 244 L CA 0.922 55.731 54.840 -0.051 0.000 0.783 244 L CB -0.567 41.492 42.059 -0.001 0.000 0.919 244 L HN 0.423 nan 8.230 nan 0.000 0.442 245 S N -0.393 115.284 115.700 -0.038 0.000 2.465 245 S HA -0.230 4.166 4.470 -0.123 0.000 0.241 245 S C 1.844 176.413 174.600 -0.052 0.000 1.000 245 S CA 1.075 59.254 58.200 -0.036 0.000 0.964 245 S CB -0.302 62.879 63.200 -0.032 0.000 0.763 245 S HN 0.319 nan 8.310 nan 0.000 0.512 246 M N 1.529 121.079 119.600 -0.083 0.000 2.447 246 M HA 0.245 4.651 4.480 -0.123 0.000 0.264 246 M C 0.271 176.523 176.300 -0.079 0.000 1.095 246 M CA 0.603 55.848 55.300 -0.092 0.000 1.125 246 M CB -0.227 32.291 32.600 -0.136 0.000 1.389 246 M HN 0.284 nan 8.290 nan 0.000 0.459 247 E N 0.331 120.481 120.200 -0.084 0.000 2.316 247 E HA 0.339 4.615 4.350 -0.123 0.000 0.275 247 E C 0.216 176.820 176.600 0.008 0.000 1.029 247 E CA -0.222 56.163 56.400 -0.026 0.000 0.871 247 E CB 0.556 30.246 29.700 -0.017 0.000 1.022 247 E HN 0.365 nan 8.360 nan 0.000 0.418 248 G N 1.283 110.103 108.800 0.032 0.000 2.483 248 G HA2 0.252 4.138 3.960 -0.123 0.000 0.248 248 G HA3 0.252 4.138 3.960 -0.123 0.000 0.248 248 G C 0.675 175.594 174.900 0.031 0.000 1.248 248 G CA -0.047 45.071 45.100 0.029 0.000 0.838 248 G HN 0.594 nan 8.290 nan 0.000 0.566 249 A N 1.566 124.401 122.820 0.024 0.000 2.123 249 A HA 0.357 4.604 4.320 -0.123 0.000 0.214 249 A C 2.546 180.146 177.584 0.028 0.000 1.152 249 A CA 1.603 53.656 52.037 0.025 0.000 0.728 249 A CB -0.281 18.731 19.000 0.019 0.000 0.814 249 A HN 1.146 nan 8.150 nan 0.000 0.464 250 A N -0.508 122.328 122.820 0.027 0.000 1.972 250 A HA 0.027 4.273 4.320 -0.123 0.000 0.219 250 A C 2.023 179.625 177.584 0.030 0.000 1.169 250 A CA 2.069 54.122 52.037 0.026 0.000 0.635 250 A CB -0.385 18.630 19.000 0.024 0.000 0.810 250 A HN 0.391 nan 8.150 nan 0.000 0.446 251 V N -1.442 118.494 119.914 0.038 0.000 2.806 251 V HA 0.010 4.056 4.120 -0.123 0.000 0.239 251 V C 2.070 178.192 176.094 0.047 0.000 1.113 251 V CA 1.088 63.413 62.300 0.042 0.000 1.137 251 V CB -0.206 31.646 31.823 0.049 0.000 0.865 251 V HN 0.422 nan 8.190 nan 0.000 0.482 252 M N 0.136 119.766 119.600 0.051 0.000 2.502 252 M HA 0.359 4.765 4.480 -0.123 0.000 0.243 252 M C 1.169 177.500 176.300 0.052 0.000 1.130 252 M CA 0.913 56.247 55.300 0.056 0.000 1.055 252 M CB -0.811 31.826 32.600 0.062 0.000 1.457 252 M HN 0.486 nan 8.290 nan 0.000 0.488 253 G N 0.080 108.906 108.800 0.043 0.000 2.725 253 G HA2 -0.076 3.811 3.960 -0.123 0.000 0.220 253 G HA3 -0.076 3.811 3.960 -0.123 0.000 0.220 253 G C 0.069 174.990 174.900 0.034 0.000 1.357 253 G CA -0.679 44.444 45.100 0.038 0.000 0.866 253 G HN 0.614 nan 8.290 nan 0.000 0.548 254 G N -0.489 108.329 108.800 0.030 0.000 2.653 254 G HA2 0.579 4.465 3.960 -0.123 0.000 0.265 254 G HA3 0.579 4.465 3.960 -0.123 0.000 0.265 254 G C -0.391 174.527 174.900 0.030 0.000 1.237 254 G CA 0.255 45.370 45.100 0.024 0.000 0.946 254 G HN 0.640 nan 8.290 nan 0.000 0.522 255 P HA -0.102 nan 4.420 nan 0.000 0.218 255 P C 1.984 179.308 177.300 0.040 0.000 1.148 255 P CA 0.774 63.890 63.100 0.027 0.000 0.822 255 P CB -0.011 31.699 31.700 0.017 0.000 0.784 256 V N 0.767 120.703 119.914 0.036 0.000 2.307 256 V HA -0.213 3.833 4.120 -0.123 0.000 0.245 256 V C 2.732 178.872 176.094 0.077 0.000 1.045 256 V CA 2.100 64.427 62.300 0.045 0.000 1.024 256 V CB -1.401 30.436 31.823 0.023 0.000 0.651 256 V HN 0.168 nan 8.190 nan 0.000 0.449 257 E N 0.343 120.585 120.200 0.070 0.000 2.077 257 E HA -0.222 4.055 4.350 -0.123 0.000 0.193 257 E C 2.448 179.122 176.600 0.124 0.000 0.989 257 E CA 1.225 57.688 56.400 0.105 0.000 0.800 257 E CB -0.051 29.695 29.700 0.076 0.000 0.746 257 E HN 0.518 nan 8.360 nan 0.000 0.452 258 R N 0.040 120.591 120.500 0.085 0.000 2.096 258 R HA -0.053 4.213 4.340 -0.123 0.000 0.235 258 R C 2.592 178.940 176.300 0.081 0.000 1.127 258 R CA 1.305 57.450 56.100 0.074 0.000 0.968 258 R CB -0.210 30.120 30.300 0.051 0.000 0.861 258 R HN 0.090 nan 8.270 nan 0.000 0.440 259 S N 0.135 115.890 115.700 0.092 0.000 2.345 259 S HA -0.182 4.214 4.470 -0.123 0.000 0.220 259 S C 1.764 176.437 174.600 0.122 0.000 1.031 259 S CA 1.429 59.689 58.200 0.099 0.000 0.996 259 S CB -0.414 62.843 63.200 0.096 0.000 0.882 259 S HN 0.460 nan 8.310 nan 0.000 0.445 260 H N 1.755 120.855 119.070 0.050 0.000 2.319 260 H HA -0.075 4.407 4.556 -0.123 0.000 0.297 260 H C 2.220 177.580 175.328 0.055 0.000 1.097 260 H CA 1.971 58.049 56.048 0.049 0.000 1.285 260 H CB -0.204 29.583 29.762 0.041 0.000 1.368 260 H HN 0.200 nan 8.280 nan 0.000 0.495 261 Q N -0.163 119.624 119.800 -0.022 0.000 2.119 261 Q HA -0.014 4.252 4.340 -0.123 0.000 0.201 261 Q C 2.574 178.551 176.000 -0.037 0.000 0.972 261 Q CA 1.115 56.877 55.803 -0.068 0.000 0.847 261 Q CB -0.542 28.215 28.738 0.033 0.000 0.903 261 Q HN 0.630 nan 8.270 nan 0.000 0.433 262 A N 0.872 123.701 122.820 0.014 0.000 1.902 262 A HA -0.128 4.119 4.320 -0.123 0.000 0.217 262 A C 2.259 179.860 177.584 0.028 0.000 1.181 262 A CA 1.038 53.100 52.037 0.042 0.000 0.623 262 A CB -0.684 18.357 19.000 0.068 0.000 0.818 262 A HN 0.298 nan 8.150 nan 0.000 0.443 263 L N -0.620 120.607 121.223 0.006 0.000 2.017 263 L HA -0.148 4.119 4.340 -0.123 0.000 0.208 263 L C 2.495 179.341 176.870 -0.040 0.000 1.073 263 L CA 1.059 55.902 54.840 0.006 0.000 0.745 263 L CB -0.583 41.491 42.059 0.024 0.000 0.894 263 L HN 0.229 nan 8.230 nan 0.000 0.432 264 V N 0.147 119.979 119.914 -0.138 0.000 2.490 264 V HA -0.274 3.773 4.120 -0.123 0.000 0.250 264 V C 2.669 178.738 176.094 -0.042 0.000 1.061 264 V CA 1.712 63.934 62.300 -0.132 0.000 1.064 264 V CB -0.820 30.849 31.823 -0.257 0.000 0.670 264 V HN 0.486 nan 8.190 nan 0.000 0.461 265 A N -0.760 122.052 122.820 -0.015 0.000 2.067 265 A HA 0.267 4.513 4.320 -0.123 0.000 0.219 265 A C 1.980 179.595 177.584 0.052 0.000 1.158 265 A CA 1.623 53.681 52.037 0.035 0.000 0.661 265 A CB -0.276 18.761 19.000 0.062 0.000 0.801 265 A HN 1.093 nan 8.150 nan 0.000 0.452 266 G N -3.098 105.727 108.800 0.042 0.000 2.370 266 G HA2 -0.101 3.785 3.960 -0.123 0.000 0.174 266 G HA3 -0.101 3.785 3.960 -0.123 0.000 0.174 266 G C 0.020 174.954 174.900 0.056 0.000 1.002 266 G CA -0.213 44.916 45.100 0.047 0.000 0.730 266 G HN 0.479 nan 8.290 nan 0.000 0.497 267 C N 1.735 121.075 119.300 0.067 0.000 2.644 267 C HA 0.425 4.812 4.460 -0.123 0.000 0.417 267 C C 1.543 176.583 174.990 0.083 0.000 1.304 267 C CA 0.013 59.083 59.018 0.086 0.000 2.035 267 C CB 0.775 28.583 27.740 0.112 0.000 2.673 267 C HN 0.462 nan 8.230 nan 0.000 0.602 268 D N 1.078 121.531 120.400 0.088 0.000 2.213 268 D HA 0.057 4.624 4.640 -0.123 0.000 0.205 268 D C 0.427 176.823 176.300 0.160 0.000 0.961 268 D CA 1.298 55.354 54.000 0.093 0.000 0.853 268 D CB 0.236 41.069 40.800 0.056 0.000 0.967 268 D HN 0.593 nan 8.370 nan 0.000 0.496 269 M N 0.483 120.233 119.600 0.250 0.000 2.550 269 M HA 0.444 4.850 4.480 -0.123 0.000 0.292 269 M C -0.833 175.689 176.300 0.371 0.000 1.221 269 M CA -0.828 54.699 55.300 0.379 0.000 0.873 269 M CB 3.501 36.503 32.600 0.670 0.000 1.727 269 M HN -0.224 nan 8.290 nan 0.000 0.459 270 I N -0.293 120.484 120.570 0.344 0.000 2.689 270 I HA 0.727 4.824 4.170 -0.123 0.000 0.299 270 I C -1.695 174.580 176.117 0.264 0.000 1.059 270 I CA -1.184 60.261 61.300 0.240 0.000 1.055 270 I CB 1.831 39.927 38.000 0.160 0.000 1.243 270 I HN 0.440 nan 8.210 nan 0.000 0.425 271 L N 5.984 127.287 121.223 0.135 0.000 2.322 271 L HA 0.566 4.832 4.340 -0.123 0.000 0.281 271 L C -0.454 176.454 176.870 0.065 0.000 1.014 271 L CA -0.223 54.669 54.840 0.087 0.000 0.815 271 L CB 1.616 43.615 42.059 -0.101 0.000 1.247 271 L HN 0.521 nan 8.230 nan 0.000 0.421 272 I N 2.881 123.507 120.570 0.094 0.000 2.466 272 I HA 0.331 4.428 4.170 -0.123 0.000 0.279 272 I C -0.893 175.268 176.117 0.074 0.000 1.033 272 I CA -0.228 61.108 61.300 0.060 0.000 1.123 272 I CB 1.224 39.256 38.000 0.054 0.000 1.237 272 I HN 0.516 nan 8.210 nan 0.000 0.460 273 C N 4.403 123.732 119.300 0.049 0.000 2.391 273 C HA 0.375 4.761 4.460 -0.123 0.000 0.339 273 C C 1.012 175.986 174.990 -0.027 0.000 1.205 273 C CA -0.527 58.532 59.018 0.068 0.000 1.937 273 C CB 0.777 28.571 27.740 0.089 0.000 2.341 273 C HN 0.891 nan 8.230 nan 0.000 0.516 274 N N 0.808 119.473 118.700 -0.058 0.000 2.708 274 N HA -0.199 4.467 4.740 -0.123 0.000 0.249 274 N C -0.413 175.061 175.510 -0.060 0.000 1.097 274 N CA 1.151 54.135 53.050 -0.109 0.000 0.710 274 N CB -0.892 37.476 38.487 -0.198 0.000 1.032 274 N HN 0.857 nan 8.380 nan 0.000 0.551 275 K N -0.134 120.252 120.400 -0.024 0.000 3.098 275 K HA 0.217 4.463 4.320 -0.123 0.000 0.204 275 K C 0.882 177.482 176.600 -0.001 0.000 1.210 275 K CA -0.544 55.733 56.287 -0.016 0.000 0.899 275 K CB 0.546 33.035 32.500 -0.018 0.000 1.176 275 K HN -0.066 nan 8.250 nan 0.000 0.585 276 R N 1.590 122.091 120.500 0.001 0.000 2.103 276 R HA -0.198 4.068 4.340 -0.123 0.000 0.242 276 R C 1.463 177.764 176.300 0.001 0.000 1.142 276 R CA 2.508 58.613 56.100 0.008 0.000 0.960 276 R CB -0.084 30.220 30.300 0.007 0.000 0.858 276 R HN 0.687 nan 8.270 nan 0.000 0.439 277 E N -0.761 119.437 120.200 -0.003 0.000 2.118 277 E HA -0.204 4.072 4.350 -0.123 0.000 0.195 277 E C 1.662 178.259 176.600 -0.005 0.000 0.992 277 E CA 1.370 57.767 56.400 -0.004 0.000 0.804 277 E CB -0.207 29.490 29.700 -0.005 0.000 0.741 277 E HN 0.473 nan 8.360 nan 0.000 0.458 278 A N 1.170 123.988 122.820 -0.003 0.000 1.898 278 A HA -0.022 4.224 4.320 -0.123 0.000 0.216 278 A C 2.413 179.997 177.584 -0.000 0.000 1.181 278 A CA 1.627 53.664 52.037 0.000 0.000 0.620 278 A CB -0.744 18.257 19.000 0.002 0.000 0.819 278 A HN 0.413 nan 8.150 nan 0.000 0.442 279 A N -0.471 122.351 122.820 0.003 0.000 1.883 279 A HA -0.048 4.198 4.320 -0.123 0.000 0.217 279 A C 2.231 179.798 177.584 -0.029 0.000 1.186 279 A CA 1.919 53.956 52.037 0.001 0.000 0.624 279 A CB -0.995 18.015 19.000 0.017 0.000 0.822 279 A HN 0.401 nan 8.150 nan 0.000 0.444 280 V N -0.066 119.832 119.914 -0.027 0.000 2.343 280 V HA -0.267 3.779 4.120 -0.123 0.000 0.247 280 V C 2.506 178.572 176.094 -0.046 0.000 1.051 280 V CA 2.293 64.566 62.300 -0.044 0.000 1.036 280 V CB -0.711 31.098 31.823 -0.023 0.000 0.654 280 V HN 0.777 nan 8.190 nan 0.000 0.451 281 E N 0.043 120.228 120.200 -0.025 0.000 2.058 281 E HA -0.213 4.063 4.350 -0.123 0.000 0.194 281 E C 2.188 178.773 176.600 -0.024 0.000 0.997 281 E CA 1.845 58.234 56.400 -0.018 0.000 0.801 281 E CB -0.043 29.653 29.700 -0.006 0.000 0.746 281 E HN 0.426 nan 8.360 nan 0.000 0.450 282 V N 1.239 121.138 119.914 -0.025 0.000 2.295 282 V HA -0.270 3.776 4.120 -0.123 0.000 0.246 282 V C 2.466 178.519 176.094 -0.069 0.000 1.049 282 V CA 1.566 63.852 62.300 -0.022 0.000 1.024 282 V CB -0.479 31.344 31.823 0.000 0.000 0.648 282 V HN 0.343 nan 8.190 nan 0.000 0.447 283 L N -0.128 121.005 121.223 -0.149 0.000 2.042 283 L HA -0.227 4.040 4.340 -0.123 0.000 0.210 283 L C 2.336 179.058 176.870 -0.247 0.000 1.076 283 L CA 1.742 56.359 54.840 -0.372 0.000 0.749 283 L CB -0.793 40.936 42.059 -0.550 0.000 0.893 283 L HN 0.335 nan 8.230 nan 0.000 0.432 284 D N -0.419 119.913 120.400 -0.114 0.000 2.219 284 D HA -0.115 4.451 4.640 -0.123 0.000 0.205 284 D C 1.656 177.961 176.300 0.008 0.000 0.970 284 D CA 1.001 54.988 54.000 -0.022 0.000 0.851 284 D CB -0.027 40.766 40.800 -0.013 0.000 0.943 284 D HN 0.363 nan 8.370 nan 0.000 0.488 285 N N -0.545 118.153 118.700 -0.003 0.000 2.168 285 N HA 0.040 4.706 4.740 -0.123 0.000 0.216 285 N C -0.062 175.455 175.510 0.012 0.000 1.259 285 N CA -0.246 52.808 53.050 0.007 0.000 0.902 285 N CB 1.444 39.931 38.487 0.001 0.000 1.079 285 N HN 0.099 nan 8.380 nan 0.000 0.507 286 L N 3.515 124.750 121.223 0.020 0.000 2.290 286 L HA 0.402 4.668 4.340 -0.123 0.000 0.284 286 L C -2.280 174.622 176.870 0.052 0.000 1.078 286 L CA -1.402 53.459 54.840 0.035 0.000 0.815 286 L CB 0.398 42.486 42.059 0.049 0.000 1.162 286 L HN -0.141 nan 8.230 nan 0.000 0.435 287 P HA 0.023 nan 4.420 nan 0.000 0.265 287 P C -0.630 176.710 177.300 0.068 0.000 1.187 287 P CA -0.068 63.060 63.100 0.047 0.000 0.766 287 P CB 0.166 31.884 31.700 0.030 0.000 0.820 288 I N 4.129 124.740 120.570 0.068 0.000 2.533 288 I HA 0.102 4.198 4.170 -0.123 0.000 0.284 288 I C 0.774 176.925 176.117 0.056 0.000 1.109 288 I CA 0.593 61.936 61.300 0.071 0.000 1.412 288 I CB -0.864 37.166 38.000 0.049 0.000 1.396 288 I HN 0.401 nan 8.210 nan 0.000 0.543 289 M N 4.431 124.068 119.600 0.061 0.000 2.446 289 M HA 0.619 5.026 4.480 -0.123 0.000 0.294 289 M C -0.744 175.583 176.300 0.045 0.000 1.158 289 M CA -0.828 54.503 55.300 0.052 0.000 0.899 289 M CB 3.047 35.685 32.600 0.063 0.000 1.687 289 M HN 0.426 nan 8.290 nan 0.000 0.455 290 E N 1.339 121.559 120.200 0.033 0.000 2.248 290 E HA 0.590 4.866 4.350 -0.123 0.000 0.272 290 E C -1.317 175.300 176.600 0.028 0.000 1.008 290 E CA -0.852 55.563 56.400 0.025 0.000 0.856 290 E CB 2.107 31.815 29.700 0.013 0.000 1.120 290 E HN 0.682 nan 8.360 nan 0.000 0.397 291 V N 6.074 126.003 119.914 0.026 0.000 2.320 291 V HA 0.177 4.224 4.120 -0.123 0.000 0.257 291 V C -1.845 174.260 176.094 0.018 0.000 0.996 291 V CA -1.014 61.304 62.300 0.030 0.000 0.928 291 V CB 0.634 32.489 31.823 0.053 0.000 1.169 291 V HN 0.665 nan 8.190 nan 0.000 0.475 292 P HA -0.200 nan 4.420 nan 0.000 0.218 292 P C 1.558 178.859 177.300 0.002 0.000 1.149 292 P CA 1.123 64.225 63.100 0.002 0.000 0.817 292 P CB 0.298 31.997 31.700 -0.002 0.000 0.785 293 Q N 0.164 119.964 119.800 -0.000 0.000 2.437 293 Q HA -0.043 4.223 4.340 -0.123 0.000 0.210 293 Q C 1.807 177.811 176.000 0.007 0.000 0.972 293 Q CA 1.588 57.386 55.803 -0.009 0.000 0.903 293 Q CB -1.164 27.558 28.738 -0.028 0.000 0.967 293 Q HN 0.160 nan 8.270 nan 0.000 0.486 294 A N 1.641 124.479 122.820 0.030 0.000 2.067 294 A HA -0.143 4.103 4.320 -0.123 0.000 0.219 294 A C 1.840 179.457 177.584 0.055 0.000 1.158 294 A CA 0.999 53.077 52.037 0.068 0.000 0.661 294 A CB -0.317 18.736 19.000 0.088 0.000 0.801 294 A HN 0.478 nan 8.150 nan 0.000 0.452 295 E N -0.043 120.171 120.200 0.024 0.000 2.333 295 E HA -0.106 4.170 4.350 -0.123 0.000 0.198 295 E C 2.074 178.686 176.600 0.021 0.000 1.007 295 E CA 0.634 57.043 56.400 0.015 0.000 0.845 295 E CB -0.253 29.448 29.700 0.001 0.000 0.766 295 E HN 0.658 nan 8.360 nan 0.000 0.507 296 A N 1.079 123.911 122.820 0.021 0.000 2.076 296 A HA -0.138 4.109 4.320 -0.123 0.000 0.220 296 A C 2.031 179.640 177.584 0.041 0.000 1.160 296 A CA 0.901 52.949 52.037 0.019 0.000 0.653 296 A CB -0.398 18.603 19.000 0.002 0.000 0.801 296 A HN 0.171 nan 8.150 nan 0.000 0.455 297 L N -0.690 120.577 121.223 0.073 0.000 2.558 297 L HA 0.179 4.445 4.340 -0.123 0.000 0.225 297 L C 0.182 177.100 176.870 0.081 0.000 1.128 297 L CA -0.392 54.514 54.840 0.110 0.000 0.868 297 L CB -0.382 41.808 42.059 0.218 0.000 1.006 297 L HN 0.249 nan 8.230 nan 0.000 0.454 298 L N 1.700 122.952 121.223 0.048 0.000 2.485 298 L HA 0.011 4.277 4.340 -0.123 0.000 0.275 298 L C 0.836 177.714 176.870 0.012 0.000 1.207 298 L CA 0.063 54.916 54.840 0.022 0.000 0.855 298 L CB 0.253 42.316 42.059 0.006 0.000 1.114 298 L HN 0.205 nan 8.230 nan 0.000 0.485 299 K N 2.871 123.268 120.400 -0.005 0.000 2.414 299 K HA 0.074 4.320 4.320 -0.123 0.000 0.272 299 K C -0.051 176.539 176.600 -0.017 0.000 0.993 299 K CA -0.146 56.130 56.287 -0.020 0.000 0.964 299 K CB 0.732 33.199 32.500 -0.055 0.000 0.925 299 K HN 0.486 nan 8.250 nan 0.000 0.487 300 K N 1.083 121.480 120.400 -0.004 0.000 2.361 300 K HA 0.016 4.262 4.320 -0.123 0.000 0.194 300 K C 0.168 176.778 176.600 0.018 0.000 1.032 300 K CA 0.455 56.748 56.287 0.010 0.000 1.048 300 K CB 0.441 32.955 32.500 0.024 0.000 0.842 300 K HN 0.576 nan 8.250 nan 0.000 0.526 301 Q N 0.399 120.205 119.800 0.009 0.000 2.433 301 Q HA 0.316 4.583 4.340 -0.123 0.000 0.279 301 Q C -1.288 174.664 176.000 -0.080 0.000 1.105 301 Q CA -0.692 55.136 55.803 0.042 0.000 0.815 301 Q CB 2.607 31.457 28.738 0.186 0.000 1.403 301 Q HN -0.062 nan 8.270 nan 0.000 0.435 302 Q N 1.927 121.707 119.800 -0.032 0.000 2.304 302 Q HA 0.622 4.889 4.340 -0.123 0.000 0.270 302 Q C -1.838 174.159 176.000 -0.005 0.000 1.035 302 Q CA -0.490 55.224 55.803 -0.148 0.000 0.781 302 Q CB 1.106 29.806 28.738 -0.063 0.000 1.261 302 Q HN 0.561 nan 8.270 nan 0.000 0.444 303 F N -0.340 119.582 119.950 -0.047 0.000 2.741 303 F HA 0.632 5.089 4.527 -0.116 0.000 0.311 303 F C -0.889 174.864 175.800 -0.078 0.000 1.149 303 F CA -1.070 56.899 58.000 -0.051 0.000 0.930 303 F CB 0.625 39.601 39.000 -0.039 0.000 1.312 303 F HN 0.385 nan 8.300 nan 0.000 0.450 304 S N 0.351 116.153 115.700 0.169 0.000 2.713 304 S HA 0.353 4.749 4.470 -0.123 0.000 0.283 304 S C 0.213 174.884 174.600 0.117 0.000 1.161 304 S CA -0.368 57.855 58.200 0.040 0.000 0.999 304 S CB 1.113 64.312 63.200 -0.002 0.000 1.039 304 S HN 0.763 nan 8.310 nan 0.000 0.548 305 Y N 1.646 121.831 120.300 -0.192 0.000 2.242 305 Y HA -0.006 4.491 4.550 -0.089 0.000 0.291 305 Y C 2.626 178.378 175.900 -0.248 0.000 1.137 305 Y CA 1.146 59.103 58.100 -0.239 0.000 1.181 305 Y CB -1.120 37.148 38.460 -0.320 0.000 0.989 305 Y HN 0.754 nan 8.280 nan 0.000 0.527 306 S N 0.125 115.751 115.700 -0.124 0.000 2.359 306 S HA -0.224 4.172 4.470 -0.123 0.000 0.224 306 S C 1.879 176.375 174.600 -0.175 0.000 1.035 306 S CA 1.703 59.786 58.200 -0.195 0.000 1.018 306 S CB -0.247 62.884 63.200 -0.115 0.000 0.876 306 S HN 0.563 nan 8.310 nan 0.000 0.448 307 E N 0.487 120.637 120.200 -0.084 0.000 2.051 307 E HA -0.141 4.135 4.350 -0.123 0.000 0.192 307 E C 2.134 178.660 176.600 -0.123 0.000 0.991 307 E CA 0.966 57.325 56.400 -0.069 0.000 0.799 307 E CB -0.273 29.428 29.700 0.002 0.000 0.748 307 E HN 0.242 nan 8.360 nan 0.000 0.449 308 L N 1.892 123.041 121.223 -0.123 0.000 2.012 308 L HA -0.214 4.052 4.340 -0.123 0.000 0.210 308 L C 1.831 178.506 176.870 -0.325 0.000 1.073 308 L CA 1.903 56.637 54.840 -0.177 0.000 0.748 308 L CB -0.217 41.819 42.059 -0.038 0.000 0.891 308 L HN -0.077 nan 8.230 nan 0.000 0.431 309 K N -0.859 119.146 120.400 -0.657 0.000 2.283 309 K HA -0.101 4.145 4.320 -0.123 0.000 0.202 309 K C 1.975 178.408 176.600 -0.278 0.000 1.048 309 K CA 0.923 56.657 56.287 -0.921 0.000 0.948 309 K CB -0.120 31.685 32.500 -1.159 0.000 0.742 309 K HN 0.384 nan 8.250 nan 0.000 0.458 310 R N 0.642 121.038 120.500 -0.173 0.000 2.276 310 R HA 0.071 4.337 4.340 -0.123 0.000 0.203 310 R C 0.339 176.650 176.300 0.018 0.000 1.017 310 R CA 0.244 56.310 56.100 -0.057 0.000 1.010 310 R CB -0.107 30.155 30.300 -0.063 0.000 0.900 310 R HN 0.105 nan 8.270 nan 0.000 0.469 311 L N 1.036 122.299 121.223 0.066 0.000 2.331 311 L HA 0.082 4.349 4.340 -0.123 0.000 0.278 311 L C 1.683 178.644 176.870 0.152 0.000 1.106 311 L CA -0.116 54.790 54.840 0.109 0.000 0.824 311 L CB 1.072 43.230 42.059 0.167 0.000 1.142 311 L HN 0.093 nan 8.230 nan 0.000 0.443 312 E N 2.813 123.053 120.200 0.067 0.000 2.097 312 E HA -0.275 4.002 4.350 -0.123 0.000 0.196 312 E C 2.084 178.682 176.600 -0.004 0.000 1.000 312 E CA 1.613 58.035 56.400 0.036 0.000 0.804 312 E CB 0.154 29.846 29.700 -0.012 0.000 0.740 312 E HN 0.550 nan 8.360 nan 0.000 0.454 313 R N -0.659 119.787 120.500 -0.090 0.000 2.105 313 R HA -0.197 4.070 4.340 -0.123 0.000 0.239 313 R C 2.002 178.174 176.300 -0.215 0.000 1.135 313 R CA 1.888 57.783 56.100 -0.340 0.000 0.967 313 R CB -0.400 29.461 30.300 -0.731 0.000 0.861 313 R HN 0.391 nan 8.270 nan 0.000 0.442 314 W N 1.142 122.443 121.300 0.001 0.000 2.407 314 W HA -0.129 4.448 4.660 -0.137 0.000 0.305 314 W C 1.928 178.523 176.519 0.126 0.000 1.196 314 W CA 1.356 58.857 57.345 0.261 0.000 1.311 314 W CB -0.068 29.580 29.460 0.315 0.000 1.135 314 W HN 0.107 nan 8.180 nan 0.000 0.514 315 Q N -0.237 119.719 119.800 0.261 0.000 2.084 315 Q HA -0.274 3.992 4.340 -0.123 0.000 0.202 315 Q C 2.282 178.202 176.000 -0.132 0.000 0.978 315 Q CA 1.715 57.557 55.803 0.064 0.000 0.844 315 Q CB -0.400 28.445 28.738 0.177 0.000 0.898 315 Q HN 0.301 nan 8.270 nan 0.000 0.426 316 Q N -0.060 119.682 119.800 -0.097 0.000 2.049 316 Q HA -0.057 4.209 4.340 -0.123 0.000 0.198 316 Q C 2.183 178.100 176.000 -0.140 0.000 0.971 316 Q CA 1.448 57.185 55.803 -0.109 0.000 0.833 316 Q CB -0.454 28.224 28.738 -0.099 0.000 0.896 316 Q HN 0.389 nan 8.270 nan 0.000 0.434 317 A N 1.522 124.244 122.820 -0.165 0.000 1.883 317 A HA -0.210 4.036 4.320 -0.123 0.000 0.217 317 A C 2.433 179.924 177.584 -0.155 0.000 1.186 317 A CA 2.384 54.355 52.037 -0.110 0.000 0.624 317 A CB -0.721 18.275 19.000 -0.008 0.000 0.822 317 A HN 0.504 nan 8.150 nan 0.000 0.444 318 S N 0.309 115.778 115.700 -0.384 0.000 2.356 318 S HA -0.000 4.396 4.470 -0.123 0.000 0.223 318 S C 2.143 176.609 174.600 -0.225 0.000 1.032 318 S CA 1.439 59.385 58.200 -0.423 0.000 1.005 318 S CB -0.835 61.790 63.200 -0.960 0.000 0.867 318 S HN 0.941 nan 8.310 nan 0.000 0.449 319 A N 3.037 125.733 122.820 -0.207 0.000 1.902 319 A HA -0.108 4.138 4.320 -0.123 0.000 0.217 319 A C 2.148 179.697 177.584 -0.059 0.000 1.181 319 A CA 1.723 53.696 52.037 -0.107 0.000 0.623 319 A CB -0.924 18.025 19.000 -0.085 0.000 0.818 319 A HN 0.554 nan 8.150 nan 0.000 0.443 320 N N -0.474 118.198 118.700 -0.048 0.000 2.188 320 N HA -0.094 4.573 4.740 -0.123 0.000 0.184 320 N C 1.613 177.148 175.510 0.042 0.000 1.018 320 N CA 1.442 54.494 53.050 0.003 0.000 0.858 320 N CB -0.384 38.112 38.487 0.015 0.000 0.989 320 N HN 0.329 nan 8.380 nan 0.000 0.426 321 M N 0.478 120.104 119.600 0.044 0.000 2.132 321 M HA -0.059 4.348 4.480 -0.123 0.000 0.263 321 M C 2.072 178.398 176.300 0.044 0.000 1.065 321 M CA 1.186 56.539 55.300 0.089 0.000 1.122 321 M CB -1.127 31.535 32.600 0.103 0.000 1.365 321 M HN 0.080 nan 8.290 nan 0.000 0.411 322 Q N 0.556 120.359 119.800 0.004 0.000 2.084 322 Q HA -0.136 4.130 4.340 -0.123 0.000 0.202 322 Q C 2.127 178.098 176.000 -0.047 0.000 0.978 322 Q CA 1.854 57.645 55.803 -0.019 0.000 0.844 322 Q CB -0.333 28.395 28.738 -0.016 0.000 0.898 322 Q HN 0.409 nan 8.270 nan 0.000 0.426 323 R N -0.773 119.708 120.500 -0.032 0.000 2.096 323 R HA -0.127 4.139 4.340 -0.123 0.000 0.235 323 R C 2.078 178.350 176.300 -0.048 0.000 1.127 323 R CA 1.268 57.339 56.100 -0.049 0.000 0.968 323 R CB -0.354 29.926 30.300 -0.034 0.000 0.861 323 R HN 0.365 nan 8.270 nan 0.000 0.440 324 L N 1.071 122.308 121.223 0.024 0.000 2.046 324 L HA -0.115 4.152 4.340 -0.123 0.000 0.208 324 L C 1.910 178.867 176.870 0.145 0.000 1.077 324 L CA 1.609 56.508 54.840 0.098 0.000 0.747 324 L CB -0.350 41.827 42.059 0.196 0.000 0.896 324 L HN 0.211 nan 8.230 nan 0.000 0.432 325 I N -0.412 120.223 120.570 0.108 0.000 2.163 325 I HA -0.334 3.763 4.170 -0.123 0.000 0.243 325 I C 2.341 178.414 176.117 -0.075 0.000 1.085 325 I CA 1.679 63.047 61.300 0.113 0.000 1.347 325 I CB -0.371 37.587 38.000 -0.069 0.000 1.044 325 I HN 0.343 nan 8.210 nan 0.000 0.408 326 E N 0.250 120.301 120.200 -0.249 0.000 2.204 326 E HA -0.260 4.016 4.350 -0.123 0.000 0.195 326 E C 2.196 178.697 176.600 -0.166 0.000 0.990 326 E CA 0.913 57.145 56.400 -0.280 0.000 0.821 326 E CB -0.073 29.493 29.700 -0.224 0.000 0.750 326 E HN 0.561 nan 8.360 nan 0.000 0.477 327 Q N -0.702 118.947 119.800 -0.252 0.000 2.079 327 Q HA -0.106 4.161 4.340 -0.123 0.000 0.200 327 Q C 1.232 176.842 176.000 -0.651 0.000 0.974 327 Q CA 1.260 56.739 55.803 -0.540 0.000 0.840 327 Q CB 0.093 28.268 28.738 -0.939 0.000 0.898 327 Q HN 0.341 nan 8.270 nan 0.000 0.430 328 F N -1.150 118.697 119.950 -0.172 0.000 2.746 328 F HA 0.206 4.658 4.527 -0.125 0.000 0.313 328 F C 0.825 176.500 175.800 -0.208 0.000 1.095 328 F CA -0.595 57.147 58.000 -0.429 0.000 1.224 328 F CB 0.849 39.194 39.000 -1.091 0.000 1.060 328 F HN -0.224 nan 8.300 nan 0.000 0.584 329 S N 1.029 116.873 115.700 0.240 0.000 2.516 329 S HA 0.026 4.422 4.470 -0.123 0.000 0.282 329 S C 1.132 175.973 174.600 0.401 0.000 1.286 329 S CA -0.271 58.180 58.200 0.417 0.000 1.066 329 S CB 0.748 64.280 63.200 0.553 0.000 0.884 329 S HN 0.261 nan 8.310 nan 0.000 0.491 330 E N 2.825 123.192 120.200 0.277 0.000 2.110 330 E HA -0.129 4.147 4.350 -0.123 0.000 0.193 330 E C 1.571 178.305 176.600 0.222 0.000 0.988 330 E CA 1.619 58.142 56.400 0.205 0.000 0.804 330 E CB -0.280 29.493 29.700 0.121 0.000 0.745 330 E HN 0.907 nan 8.360 nan 0.000 0.458 331 H N -0.347 118.810 119.070 0.145 0.000 2.387 331 H HA -0.101 4.383 4.556 -0.121 0.000 0.299 331 H C 0.792 176.064 175.328 -0.094 0.000 1.099 331 H CA 1.681 57.738 56.048 0.015 0.000 1.315 331 H CB -0.010 29.729 29.762 -0.039 0.000 1.380 331 H HN 0.250 nan 8.280 nan 0.000 0.513 332 H N -1.056 118.026 119.070 0.020 0.000 2.555 332 H HA 0.236 4.718 4.556 -0.124 0.000 0.283 332 H C -0.173 174.967 175.328 -0.313 0.000 1.037 332 H CA 0.198 56.160 56.048 -0.143 0.000 1.169 332 H CB -0.036 29.678 29.762 -0.080 0.000 1.375 332 H HN 0.458 nan 8.280 nan 0.000 0.582 333 H N 0.000 119.064 119.070 -0.010 0.000 2.539 333 H HA 0.000 4.482 4.556 -0.124 0.000 0.296 333 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 333 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496