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 1bd9_1_A DATA FIRST_RESID 5 DATA SEQUENCE LSKWSGPLSL QEVDEQPQHP LHVTYAGAAV DELGKVLTPT QVKNRPTSIS DATA SEQUENCE WDGLDSGKLY TLVLTDPDAP SRKDPKYREW HHFLVVNMKG NDISSGTVLS DATA SEQUENCE DYVGSGPPKG TGLHRYVWLV YEQDRPLKCD EPILSNRSGD HRGKFKVASF DATA SEQUENCE RKKYELRAPV AGTCYQAEWD DYVPKLYEQL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.967 176.870 0.162 0.000 1.165 5 L CA 0.000 54.932 54.840 0.153 0.000 0.813 5 L CB 0.000 42.104 42.059 0.075 0.000 0.961 6 S N -0.617 115.154 115.700 0.117 0.000 2.419 6 S HA -0.162 4.310 4.470 0.004 0.000 0.235 6 S C 1.416 176.099 174.600 0.138 0.000 1.019 6 S CA 1.018 59.282 58.200 0.107 0.000 0.982 6 S CB -0.213 63.032 63.200 0.075 0.000 0.789 6 S HN 0.428 nan 8.310 nan 0.000 0.490 7 K N 0.261 120.754 120.400 0.155 0.000 2.504 7 K HA 0.176 4.498 4.320 0.004 0.000 0.199 7 K C 1.200 177.907 176.600 0.179 0.000 1.028 7 K CA -0.239 56.130 56.287 0.138 0.000 1.164 7 K CB -0.166 32.394 32.500 0.099 0.000 0.877 7 K HN 0.506 nan 8.250 nan 0.000 0.508 8 W N 0.957 122.278 121.300 0.035 0.000 2.318 8 W HA -0.197 4.464 4.660 0.003 0.000 0.313 8 W C 0.497 177.033 176.519 0.029 0.000 1.221 8 W CA 1.543 58.909 57.345 0.034 0.000 1.266 8 W CB 0.155 29.633 29.460 0.030 0.000 1.150 8 W HN -0.016 nan 8.180 nan 0.000 0.496 9 S N -0.110 115.718 115.700 0.214 0.000 2.614 9 S HA 0.209 4.681 4.470 0.004 0.000 0.230 9 S C 0.817 175.447 174.600 0.050 0.000 0.952 9 S CA 0.113 58.376 58.200 0.104 0.000 0.949 9 S CB 0.246 63.535 63.200 0.148 0.000 0.786 9 S HN 0.260 nan 8.310 nan 0.000 0.478 10 G N 2.877 111.701 108.800 0.040 0.000 2.624 10 G HA2 0.214 4.176 3.960 0.004 0.000 0.217 10 G HA3 0.214 4.176 3.960 0.004 0.000 0.217 10 G C -1.421 173.474 174.900 -0.009 0.000 1.506 10 G CA -0.568 44.545 45.100 0.023 0.000 1.072 10 G HN 0.135 nan 8.290 nan 0.000 0.568 11 P HA -0.097 nan 4.420 nan 0.000 0.216 11 P C 1.964 179.233 177.300 -0.050 0.000 1.154 11 P CA 1.046 64.133 63.100 -0.022 0.000 0.865 11 P CB -0.048 31.646 31.700 -0.010 0.000 0.789 12 L N -1.327 119.852 121.223 -0.073 0.000 2.456 12 L HA -0.048 4.294 4.340 0.004 0.000 0.224 12 L C 0.629 177.391 176.870 -0.181 0.000 1.148 12 L CA 0.542 55.305 54.840 -0.129 0.000 0.825 12 L CB -1.083 40.879 42.059 -0.161 0.000 0.937 12 L HN -0.077 nan 8.230 nan 0.000 0.450 13 S N 0.186 115.794 115.700 -0.152 0.000 3.477 13 S HA -0.187 4.285 4.470 0.004 0.000 0.371 13 S C 0.981 175.441 174.600 -0.233 0.000 0.965 13 S CA 0.210 58.325 58.200 -0.141 0.000 1.239 13 S CB -1.545 61.602 63.200 -0.089 0.000 0.918 13 S HN 0.364 nan 8.310 nan 0.000 0.498 14 L N 0.652 121.593 121.223 -0.471 0.000 2.599 14 L HA -0.065 4.277 4.340 0.004 0.000 0.230 14 L C 2.643 179.308 176.870 -0.342 0.000 1.141 14 L CA 0.700 55.098 54.840 -0.736 0.000 0.877 14 L CB -0.239 40.754 42.059 -1.777 0.000 1.009 14 L HN 0.570 nan 8.230 nan 0.000 0.447 15 Q N 0.504 120.269 119.800 -0.058 0.000 2.437 15 Q HA -0.203 4.139 4.340 0.004 0.000 0.210 15 Q C 1.118 177.184 176.000 0.110 0.000 0.972 15 Q CA 1.239 57.162 55.803 0.199 0.000 0.903 15 Q CB -0.282 28.575 28.738 0.198 0.000 0.967 15 Q HN 0.553 nan 8.270 nan 0.000 0.486 16 E N 0.355 120.569 120.200 0.023 0.000 2.409 16 E HA -0.042 4.310 4.350 0.004 0.000 0.198 16 E C 1.583 178.212 176.600 0.048 0.000 1.024 16 E CA 0.865 57.277 56.400 0.019 0.000 0.861 16 E CB 0.349 30.035 29.700 -0.023 0.000 0.788 16 E HN 0.215 nan 8.360 nan 0.000 0.521 17 V N -0.088 119.875 119.914 0.082 0.000 2.721 17 V HA 0.081 4.203 4.120 0.004 0.000 0.236 17 V C 0.498 176.722 176.094 0.217 0.000 1.116 17 V CA 0.578 62.960 62.300 0.137 0.000 1.148 17 V CB 0.427 32.326 31.823 0.126 0.000 0.886 17 V HN 0.111 nan 8.190 nan 0.000 0.490 18 D N -1.623 118.969 120.400 0.320 0.000 2.692 18 D HA 0.232 4.874 4.640 0.004 0.000 0.290 18 D C -1.181 175.343 176.300 0.374 0.000 1.281 18 D CA -0.596 53.594 54.000 0.317 0.000 0.804 18 D CB 1.370 42.380 40.800 0.351 0.000 1.331 18 D HN 0.224 nan 8.370 nan 0.000 0.432 19 E N 0.585 120.911 120.200 0.210 0.000 2.413 19 E HA 0.040 4.393 4.350 0.004 0.000 0.263 19 E C -0.007 176.475 176.600 -0.197 0.000 1.015 19 E CA 0.020 56.472 56.400 0.087 0.000 0.916 19 E CB 0.542 30.262 29.700 0.032 0.000 0.947 19 E HN 0.204 nan 8.360 nan 0.000 0.440 20 Q N 3.313 122.822 119.800 -0.485 0.000 2.320 20 Q HA -0.030 4.312 4.340 0.004 0.000 0.311 20 Q C -2.161 173.355 176.000 -0.806 0.000 1.083 20 Q CA -0.993 54.050 55.803 -1.266 0.000 1.001 20 Q CB 0.325 28.672 28.738 -0.653 0.000 1.074 20 Q HN 0.157 nan 8.270 nan 0.000 0.379 21 P HA -0.042 nan 4.420 nan 0.000 0.272 21 P C -0.239 176.813 177.300 -0.414 0.000 1.240 21 P CA 0.026 62.791 63.100 -0.559 0.000 0.791 21 P CB 0.599 31.977 31.700 -0.537 0.000 0.978 22 Q N -0.544 119.050 119.800 -0.344 0.000 2.123 22 Q HA -0.085 4.257 4.340 0.004 0.000 0.199 22 Q C 0.215 175.894 176.000 -0.534 0.000 0.966 22 Q CA 1.278 56.817 55.803 -0.440 0.000 0.845 22 Q CB -0.029 28.411 28.738 -0.498 0.000 0.907 22 Q HN 0.557 nan 8.270 nan 0.000 0.439 23 H N -0.876 118.150 119.070 -0.073 0.000 2.768 23 H HA 0.307 4.865 4.556 0.003 0.000 0.371 23 H C -2.518 172.811 175.328 0.001 0.000 1.151 23 H CA -2.512 53.538 56.048 0.004 0.000 1.165 23 H CB 1.554 31.383 29.762 0.110 0.000 1.722 23 H HN -0.052 nan 8.280 nan 0.000 0.543 24 P HA 0.044 nan 4.420 nan 0.000 0.271 24 P C -0.219 177.197 177.300 0.194 0.000 1.216 24 P CA -0.441 62.760 63.100 0.168 0.000 0.771 24 P CB 1.063 32.862 31.700 0.164 0.000 0.864 25 L N 4.211 125.537 121.223 0.172 0.000 2.264 25 L HA 0.315 4.657 4.340 0.004 0.000 0.289 25 L C 0.140 177.112 176.870 0.170 0.000 1.044 25 L CA -0.516 54.421 54.840 0.160 0.000 0.807 25 L CB 0.226 42.318 42.059 0.055 0.000 1.192 25 L HN 0.437 nan 8.230 nan 0.000 0.425 26 H N 5.332 124.441 119.070 0.064 0.000 2.668 26 H HA 0.425 4.984 4.556 0.004 0.000 0.303 26 H C -1.459 173.822 175.328 -0.078 0.000 1.074 26 H CA -0.621 55.434 56.048 0.011 0.000 1.406 26 H CB 1.074 30.841 29.762 0.008 0.000 1.442 26 H HN 0.481 nan 8.280 nan 0.000 0.482 27 V N 5.647 125.253 119.914 -0.513 0.000 2.448 27 V HA 0.183 4.305 4.120 0.004 0.000 0.295 27 V C 0.327 176.028 176.094 -0.655 0.000 1.025 27 V CA -0.736 61.197 62.300 -0.611 0.000 0.859 27 V CB 1.632 33.094 31.823 -0.600 0.000 0.988 27 V HN 0.913 nan 8.190 nan 0.000 0.431 28 T N 1.909 116.068 114.554 -0.658 0.000 2.855 28 T HA 0.786 5.139 4.350 0.004 0.000 0.281 28 T C -0.949 173.422 174.700 -0.549 0.000 1.007 28 T CA -0.462 61.368 62.100 -0.450 0.000 1.009 28 T CB 1.470 70.166 68.868 -0.285 0.000 0.983 28 T HN 0.345 nan 8.240 nan 0.000 0.455 29 Y N 0.326 120.514 120.300 -0.186 0.000 2.650 29 Y HA 0.658 5.210 4.550 0.003 0.000 0.331 29 Y C 1.844 177.661 175.900 -0.138 0.000 1.082 29 Y CA -0.918 57.079 58.100 -0.171 0.000 1.171 29 Y CB 1.013 39.368 38.460 -0.175 0.000 1.326 29 Y HN 0.796 nan 8.280 nan 0.000 0.513 30 A N 0.578 123.422 122.820 0.041 0.000 1.892 30 A HA -0.080 4.243 4.320 0.004 0.000 0.218 30 A C 1.662 179.237 177.584 -0.015 0.000 1.188 30 A CA 2.239 54.266 52.037 -0.017 0.000 0.631 30 A CB -1.210 17.767 19.000 -0.038 0.000 0.822 30 A HN 0.970 nan 8.150 nan 0.000 0.447 31 G N -2.280 106.512 108.800 -0.013 0.000 4.379 31 G HA2 0.612 4.574 3.960 0.004 0.000 0.290 31 G HA3 0.612 4.574 3.960 0.004 0.000 0.290 31 G C -0.208 174.680 174.900 -0.020 0.000 1.065 31 G CA 0.917 46.002 45.100 -0.025 0.000 0.833 31 G HN 1.114 nan 8.290 nan 0.000 0.512 32 A N -0.786 122.044 122.820 0.017 0.000 2.564 32 A HA 1.008 5.331 4.320 0.004 0.000 0.291 32 A C -1.300 176.345 177.584 0.100 0.000 1.102 32 A CA -0.144 51.907 52.037 0.024 0.000 0.660 32 A CB 1.185 20.144 19.000 -0.068 0.000 1.283 32 A HN 1.717 nan 8.150 nan 0.000 0.430 33 A N -0.620 122.256 122.820 0.093 0.000 2.594 33 A HA 0.622 4.944 4.320 0.004 0.000 0.296 33 A C -1.473 176.171 177.584 0.101 0.000 1.061 33 A CA -0.269 51.814 52.037 0.077 0.000 0.689 33 A CB 1.048 20.076 19.000 0.046 0.000 1.280 33 A HN 1.699 nan 8.150 nan 0.000 0.406 34 V N 2.705 122.675 119.914 0.093 0.000 2.288 34 V HA 0.316 4.438 4.120 0.004 0.000 0.266 34 V C -0.315 175.887 176.094 0.180 0.000 1.048 34 V CA 0.143 62.544 62.300 0.169 0.000 0.842 34 V CB 0.367 32.353 31.823 0.272 0.000 1.064 34 V HN 0.898 nan 8.190 nan 0.000 0.472 35 D N 1.833 122.352 120.400 0.200 0.000 2.469 35 D HA 0.183 4.826 4.640 0.004 0.000 0.215 35 D C 0.333 176.736 176.300 0.171 0.000 1.154 35 D CA -0.083 54.057 54.000 0.233 0.000 0.832 35 D CB 0.747 41.669 40.800 0.204 0.000 1.008 35 D HN 0.592 nan 8.370 nan 0.000 0.506 36 E N 0.368 120.670 120.200 0.171 0.000 2.321 36 E HA 0.300 4.652 4.350 0.004 0.000 0.278 36 E C -1.433 175.270 176.600 0.172 0.000 0.902 36 E CA -1.060 55.430 56.400 0.150 0.000 0.758 36 E CB 2.038 31.811 29.700 0.121 0.000 1.213 36 E HN -0.042 nan 8.360 nan 0.000 0.426 37 L N 4.199 125.521 121.223 0.165 0.000 2.562 37 L HA 0.284 4.626 4.340 0.004 0.000 0.271 37 L C 1.059 178.008 176.870 0.131 0.000 1.167 37 L CA 2.137 57.080 54.840 0.172 0.000 0.917 37 L CB 0.234 42.398 42.059 0.175 0.000 1.187 37 L HN 0.867 nan 8.230 nan 0.000 0.482 38 G N 2.880 111.764 108.800 0.140 0.000 2.157 38 G HA2 -0.306 3.656 3.960 0.004 0.000 0.248 38 G HA3 -0.306 3.656 3.960 0.004 0.000 0.248 38 G C 0.564 175.549 174.900 0.142 0.000 0.979 38 G CA 0.262 45.426 45.100 0.108 0.000 0.650 38 G HN 0.732 nan 8.290 nan 0.000 0.529 39 K N 0.817 121.322 120.400 0.175 0.000 2.511 39 K HA 0.291 4.613 4.320 0.004 0.000 0.280 39 K C 0.710 177.423 176.600 0.188 0.000 1.008 39 K CA -0.104 56.281 56.287 0.163 0.000 1.050 39 K CB 0.318 32.918 32.500 0.167 0.000 0.889 39 K HN 0.065 nan 8.250 nan 0.000 0.484 40 V N 6.899 126.895 119.914 0.137 0.000 2.508 40 V HA 0.184 4.306 4.120 0.004 0.000 0.281 40 V C 0.442 176.597 176.094 0.101 0.000 1.041 40 V CA -0.082 62.300 62.300 0.136 0.000 1.016 40 V CB 0.516 32.397 31.823 0.097 0.000 0.984 40 V HN 0.639 nan 8.190 nan 0.000 0.478 41 L N 3.815 125.101 121.223 0.105 0.000 2.257 41 L HA 0.703 5.045 4.340 0.004 0.000 0.257 41 L C 0.275 177.120 176.870 -0.041 0.000 1.033 41 L CA -0.746 54.077 54.840 -0.028 0.000 0.835 41 L CB 2.706 44.646 42.059 -0.199 0.000 1.398 41 L HN 0.681 nan 8.230 nan 0.000 0.429 42 T N -3.761 110.720 114.554 -0.122 0.000 2.943 42 T HA 0.391 4.743 4.350 0.004 0.000 0.284 42 T C -2.261 172.328 174.700 -0.184 0.000 1.015 42 T CA -1.940 60.091 62.100 -0.115 0.000 1.042 42 T CB 1.891 70.691 68.868 -0.114 0.000 1.055 42 T HN 0.244 nan 8.240 nan 0.000 0.500 43 P HA -0.098 nan 4.420 nan 0.000 0.215 43 P C 1.674 178.845 177.300 -0.215 0.000 1.157 43 P CA 1.307 64.323 63.100 -0.139 0.000 0.874 43 P CB -0.287 31.384 31.700 -0.048 0.000 0.790 44 T N -0.339 114.082 114.554 -0.222 0.000 2.665 44 T HA -0.254 4.099 4.350 0.004 0.000 0.268 44 T C 1.837 176.312 174.700 -0.375 0.000 1.035 44 T CA 1.535 63.424 62.100 -0.352 0.000 1.151 44 T CB -0.841 67.896 68.868 -0.219 0.000 0.862 44 T HN 0.329 nan 8.240 nan 0.000 0.438 45 Q N 0.322 119.929 119.800 -0.322 0.000 2.135 45 Q HA -0.061 4.281 4.340 0.004 0.000 0.204 45 Q C 2.155 177.846 176.000 -0.514 0.000 0.981 45 Q CA 1.344 56.933 55.803 -0.357 0.000 0.856 45 Q CB -0.188 28.343 28.738 -0.345 0.000 0.902 45 Q HN 0.602 nan 8.270 nan 0.000 0.425 46 V N -1.496 118.066 119.914 -0.585 0.000 3.177 46 V HA 0.122 4.245 4.120 0.004 0.000 0.342 46 V C 1.441 177.409 176.094 -0.210 0.000 1.379 46 V CA -0.081 61.826 62.300 -0.656 0.000 1.191 46 V CB -0.268 31.035 31.823 -0.867 0.000 1.167 46 V HN 0.228 nan 8.190 nan 0.000 0.471 47 K N 0.469 120.691 120.400 -0.296 0.000 2.211 47 K HA -0.000 4.322 4.320 0.004 0.000 0.203 47 K C 0.395 177.016 176.600 0.035 0.000 1.050 47 K CA 1.015 57.144 56.287 -0.263 0.000 0.945 47 K CB -0.107 31.848 32.500 -0.908 0.000 0.732 47 K HN 0.573 nan 8.250 nan 0.000 0.451 48 N N 1.284 119.973 118.700 -0.018 0.000 2.404 48 N HA 0.200 4.942 4.740 0.004 0.000 0.297 48 N C -0.667 174.643 175.510 -0.332 0.000 1.163 48 N CA -0.640 52.362 53.050 -0.079 0.000 0.864 48 N CB 1.437 39.862 38.487 -0.103 0.000 1.247 48 N HN 0.036 nan 8.380 nan 0.000 0.510 49 R N 0.830 120.859 120.500 -0.786 0.000 2.758 49 R HA 0.062 4.404 4.340 0.004 0.000 0.263 49 R C -1.952 174.086 176.300 -0.436 0.000 1.010 49 R CA -0.613 54.870 56.100 -1.029 0.000 1.114 49 R CB -0.424 29.445 30.300 -0.719 0.000 0.985 49 R HN 0.361 nan 8.270 nan 0.000 0.439 50 P HA -0.047 nan 4.420 nan 0.000 0.266 50 P C 0.469 177.526 177.300 -0.405 0.000 1.195 50 P CA 0.181 62.867 63.100 -0.690 0.000 0.768 50 P CB 0.614 31.770 31.700 -0.906 0.000 0.838 51 T N -1.661 112.689 114.554 -0.340 0.000 3.067 51 T HA 0.112 4.464 4.350 0.004 0.000 0.261 51 T C 0.661 175.239 174.700 -0.204 0.000 1.110 51 T CA 0.516 62.489 62.100 -0.212 0.000 1.113 51 T CB -0.363 68.414 68.868 -0.151 0.000 0.917 51 T HN 0.659 nan 8.240 nan 0.000 0.499 52 S N 0.665 116.198 115.700 -0.279 0.000 2.578 52 S HA 0.627 5.099 4.470 0.004 0.000 0.272 52 S C -1.333 173.085 174.600 -0.304 0.000 1.145 52 S CA -1.290 56.775 58.200 -0.226 0.000 0.835 52 S CB 1.150 64.256 63.200 -0.157 0.000 1.104 52 S HN 0.757 nan 8.310 nan 0.000 0.458 53 I N -1.209 119.239 120.570 -0.204 0.000 2.865 53 I HA 0.941 5.113 4.170 0.004 0.000 0.302 53 I C -0.698 175.412 176.117 -0.012 0.000 1.140 53 I CA -0.688 60.513 61.300 -0.164 0.000 1.021 53 I CB 1.903 39.814 38.000 -0.148 0.000 1.233 53 I HN 0.735 nan 8.210 nan 0.000 0.427 54 S N 3.261 119.017 115.700 0.094 0.000 2.547 54 S HA 0.815 5.287 4.470 0.004 0.000 0.270 54 S C -2.180 172.569 174.600 0.249 0.000 1.150 54 S CA -0.540 57.692 58.200 0.054 0.000 0.850 54 S CB 1.522 64.712 63.200 -0.016 0.000 1.118 54 S HN 0.905 nan 8.310 nan 0.000 0.461 55 W N 1.782 123.019 121.300 -0.105 0.000 3.213 55 W HA 0.627 5.289 4.660 0.003 0.000 0.318 55 W C -1.319 175.082 176.519 -0.197 0.000 1.248 55 W CA -0.722 56.556 57.345 -0.113 0.000 1.187 55 W CB 0.136 29.542 29.460 -0.091 0.000 1.403 55 W HN 0.548 nan 8.180 nan 0.000 0.556 56 D N 1.279 121.584 120.400 -0.159 0.000 2.434 56 D HA 0.362 5.005 4.640 0.004 0.000 0.252 56 D C 1.217 177.219 176.300 -0.496 0.000 1.185 56 D CA 2.296 56.066 54.000 -0.384 0.000 0.886 56 D CB 0.838 41.376 40.800 -0.436 0.000 1.148 56 D HN 1.254 nan 8.370 nan 0.000 0.483 57 G N 2.987 111.582 108.800 -0.342 0.000 2.141 57 G HA2 -0.224 3.738 3.960 0.004 0.000 0.242 57 G HA3 -0.224 3.738 3.960 0.004 0.000 0.242 57 G C 0.306 175.069 174.900 -0.228 0.000 0.982 57 G CA 0.133 45.122 45.100 -0.185 0.000 0.662 57 G HN 0.781 nan 8.290 nan 0.000 0.527 58 L N -0.135 120.686 121.223 -0.669 0.000 2.477 58 L HA 0.742 5.084 4.340 0.004 0.000 0.272 58 L C -0.226 176.434 176.870 -0.350 0.000 1.157 58 L CA -0.587 53.666 54.840 -0.978 0.000 0.889 58 L CB 1.138 42.137 42.059 -1.766 0.000 1.158 58 L HN 0.081 nan 8.230 nan 0.000 0.473 59 D N 2.272 122.662 120.400 -0.016 0.000 2.344 59 D HA 0.223 4.865 4.640 0.004 0.000 0.239 59 D C 0.945 177.323 176.300 0.129 0.000 1.064 59 D CA 0.151 54.197 54.000 0.077 0.000 0.829 59 D CB 1.937 42.830 40.800 0.155 0.000 1.129 59 D HN 0.788 nan 8.370 nan 0.000 0.506 60 S N 1.795 117.514 115.700 0.032 0.000 2.474 60 S HA -0.036 4.436 4.470 0.004 0.000 0.235 60 S C 1.676 176.314 174.600 0.064 0.000 0.997 60 S CA 0.755 58.980 58.200 0.041 0.000 0.949 60 S CB -0.006 63.190 63.200 -0.007 0.000 0.766 60 S HN 0.466 nan 8.310 nan 0.000 0.517 61 G N 0.457 109.291 108.800 0.056 0.000 3.088 61 G HA2 0.259 4.221 3.960 0.004 0.000 0.217 61 G HA3 0.259 4.221 3.960 0.004 0.000 0.217 61 G C 0.277 175.194 174.900 0.027 0.000 1.159 61 G CA -0.493 44.629 45.100 0.036 0.000 0.760 61 G HN 0.396 nan 8.290 nan 0.000 0.550 62 K N 0.001 120.428 120.400 0.045 0.000 2.166 62 K HA 0.612 4.934 4.320 0.004 0.000 0.245 62 K C -0.736 175.774 176.600 -0.149 0.000 0.967 62 K CA -0.621 55.609 56.287 -0.095 0.000 0.863 62 K CB 2.024 34.396 32.500 -0.213 0.000 1.107 62 K HN -0.033 nan 8.250 nan 0.000 0.436 63 L N 2.471 123.535 121.223 -0.264 0.000 2.309 63 L HA 0.463 4.805 4.340 0.004 0.000 0.282 63 L C -1.035 175.646 176.870 -0.315 0.000 1.036 63 L CA -0.784 53.968 54.840 -0.146 0.000 0.806 63 L CB 0.545 42.568 42.059 -0.059 0.000 1.220 63 L HN 0.526 nan 8.230 nan 0.000 0.429 64 Y N -0.037 120.344 120.300 0.134 0.000 2.545 64 Y HA 0.428 4.980 4.550 0.004 0.000 0.348 64 Y C 0.109 176.087 175.900 0.130 0.000 1.002 64 Y CA -0.825 57.366 58.100 0.150 0.000 1.039 64 Y CB 2.395 40.971 38.460 0.192 0.000 1.271 64 Y HN 0.345 nan 8.280 nan 0.000 0.467 65 T N 3.448 118.202 114.554 0.333 0.000 2.794 65 T HA 0.532 4.884 4.350 0.004 0.000 0.280 65 T C -1.449 173.426 174.700 0.292 0.000 0.987 65 T CA -0.459 61.810 62.100 0.281 0.000 0.993 65 T CB 0.716 69.779 68.868 0.324 0.000 0.939 65 T HN 0.408 nan 8.240 nan 0.000 0.449 66 L N 5.338 126.673 121.223 0.186 0.000 2.341 66 L HA 0.825 5.167 4.340 0.004 0.000 0.278 66 L C -1.306 175.681 176.870 0.196 0.000 1.005 66 L CA -0.450 54.505 54.840 0.190 0.000 0.818 66 L CB 1.429 43.572 42.059 0.140 0.000 1.259 66 L HN 0.441 nan 8.230 nan 0.000 0.418 67 V N 5.211 125.324 119.914 0.332 0.000 2.789 67 V HA 0.570 4.692 4.120 0.004 0.000 0.311 67 V C -1.142 175.117 176.094 0.275 0.000 1.073 67 V CA -0.659 61.800 62.300 0.266 0.000 0.921 67 V CB 1.934 33.943 31.823 0.310 0.000 1.009 67 V HN 0.683 nan 8.190 nan 0.000 0.426 68 L N 3.131 124.394 121.223 0.066 0.000 2.372 68 L HA 0.866 5.208 4.340 0.004 0.000 0.274 68 L C -0.405 176.461 176.870 -0.007 0.000 0.988 68 L CA 0.444 55.119 54.840 -0.276 0.000 0.833 68 L CB 1.785 43.364 42.059 -0.801 0.000 1.236 68 L HN 0.828 nan 8.230 nan 0.000 0.410 69 T N 2.464 117.043 114.554 0.042 0.000 2.909 69 T HA 0.446 4.798 4.350 0.004 0.000 0.299 69 T C -1.780 172.995 174.700 0.125 0.000 1.073 69 T CA -0.464 61.751 62.100 0.192 0.000 0.999 69 T CB 1.247 70.272 68.868 0.262 0.000 1.098 69 T HN 0.639 nan 8.240 nan 0.000 0.477 70 D N 4.105 124.639 120.400 0.224 0.000 2.461 70 D HA 0.404 5.046 4.640 0.004 0.000 0.240 70 D C -1.534 174.818 176.300 0.086 0.000 1.094 70 D CA -2.356 51.656 54.000 0.020 0.000 0.868 70 D CB 1.944 42.822 40.800 0.130 0.000 1.062 70 D HN 0.205 nan 8.370 nan 0.000 0.530 71 P HA 0.028 nan 4.420 nan 0.000 0.229 71 P C -0.233 177.045 177.300 -0.037 0.000 1.160 71 P CA 0.465 63.574 63.100 0.015 0.000 0.777 71 P CB 0.512 32.194 31.700 -0.030 0.000 0.814 72 D N 0.376 120.694 120.400 -0.137 0.000 3.071 72 D HA 0.325 4.967 4.640 0.004 0.000 0.259 72 D C 0.136 176.234 176.300 -0.337 0.000 1.331 72 D CA -0.072 53.759 54.000 -0.281 0.000 0.861 72 D CB 0.179 40.712 40.800 -0.444 0.000 1.059 72 D HN 0.084 nan 8.370 nan 0.000 0.486 73 A N 1.868 124.670 122.820 -0.029 0.000 2.288 73 A HA 0.502 4.824 4.320 0.004 0.000 0.320 73 A C -1.772 175.828 177.584 0.028 0.000 1.217 73 A CA -1.304 50.813 52.037 0.134 0.000 0.840 73 A CB 1.709 20.927 19.000 0.363 0.000 1.179 73 A HN -0.084 nan 8.150 nan 0.000 0.504 74 P HA 0.044 nan 4.420 nan 0.000 0.251 74 P C 0.141 177.408 177.300 -0.056 0.000 1.223 74 P CA 0.722 63.863 63.100 0.068 0.000 0.796 74 P CB 0.352 32.080 31.700 0.047 0.000 1.068 75 S N -1.746 113.807 115.700 -0.246 0.000 2.570 75 S HA 0.401 4.873 4.470 0.004 0.000 0.270 75 S C 0.760 175.160 174.600 -0.333 0.000 1.149 75 S CA -0.841 57.147 58.200 -0.354 0.000 0.837 75 S CB 2.095 65.199 63.200 -0.161 0.000 1.124 75 S HN -0.139 nan 8.310 nan 0.000 0.465 76 R N 1.175 121.477 120.500 -0.329 0.000 2.115 76 R HA 0.036 4.379 4.340 0.004 0.000 0.230 76 R C 1.989 178.201 176.300 -0.146 0.000 1.111 76 R CA 1.605 57.572 56.100 -0.221 0.000 0.976 76 R CB -0.326 29.866 30.300 -0.180 0.000 0.870 76 R HN 0.761 nan 8.270 nan 0.000 0.445 77 K N -0.197 120.127 120.400 -0.127 0.000 2.057 77 K HA -0.167 4.155 4.320 0.004 0.000 0.207 77 K C -0.050 176.493 176.600 -0.095 0.000 1.049 77 K CA 1.663 57.895 56.287 -0.093 0.000 0.931 77 K CB 0.079 32.532 32.500 -0.077 0.000 0.714 77 K HN 0.078 nan 8.250 nan 0.000 0.440 78 D N -0.265 120.065 120.400 -0.117 0.000 2.443 78 D HA 0.108 4.750 4.640 0.004 0.000 0.281 78 D C -2.543 173.661 176.300 -0.160 0.000 1.210 78 D CA -2.090 51.837 54.000 -0.122 0.000 0.875 78 D CB 1.170 41.898 40.800 -0.120 0.000 1.125 78 D HN -0.042 nan 8.370 nan 0.000 0.503 79 P HA 0.093 nan 4.420 nan 0.000 0.218 79 P C 0.438 177.667 177.300 -0.118 0.000 1.793 79 P CA -0.227 62.795 63.100 -0.130 0.000 0.941 79 P CB -0.082 31.565 31.700 -0.089 0.000 1.919 80 K N -0.434 119.827 120.400 -0.231 0.000 2.362 80 K HA -0.117 4.205 4.320 0.004 0.000 0.200 80 K C 0.212 176.764 176.600 -0.080 0.000 1.046 80 K CA 1.081 57.242 56.287 -0.211 0.000 0.952 80 K CB -0.450 31.869 32.500 -0.303 0.000 0.753 80 K HN 0.167 nan 8.250 nan 0.000 0.466 81 Y N 1.662 122.020 120.300 0.096 0.000 2.485 81 Y HA 0.252 4.804 4.550 0.004 0.000 0.260 81 Y C 0.370 176.370 175.900 0.167 0.000 1.173 81 Y CA -1.500 56.696 58.100 0.160 0.000 1.252 81 Y CB -0.371 38.251 38.460 0.271 0.000 1.123 81 Y HN -0.001 nan 8.280 nan 0.000 0.524 82 R N 2.473 123.096 120.500 0.205 0.000 2.485 82 R HA -0.033 4.309 4.340 0.004 0.000 0.304 82 R C -0.627 175.782 176.300 0.181 0.000 0.934 82 R CA 0.552 56.752 56.100 0.167 0.000 1.102 82 R CB 0.199 30.544 30.300 0.075 0.000 0.906 82 R HN 0.328 nan 8.270 nan 0.000 0.407 83 E N 3.563 123.898 120.200 0.224 0.000 2.212 83 E HA 0.129 4.482 4.350 0.004 0.000 0.270 83 E C -1.426 175.403 176.600 0.381 0.000 0.956 83 E CA -0.667 55.905 56.400 0.287 0.000 0.825 83 E CB 1.190 31.072 29.700 0.303 0.000 1.167 83 E HN 0.556 nan 8.360 nan 0.000 0.400 84 W N 4.993 126.422 121.300 0.214 0.000 2.291 84 W HA 0.119 4.781 4.660 0.003 0.000 0.312 84 W C -0.326 176.272 176.519 0.132 0.000 1.061 84 W CA -0.498 56.942 57.345 0.157 0.000 1.296 84 W CB 0.590 30.126 29.460 0.127 0.000 1.223 84 W HN 0.524 nan 8.180 nan 0.000 0.421 85 H N 3.685 122.648 119.070 -0.177 0.000 2.527 85 H HA 0.228 4.786 4.556 0.004 0.000 0.321 85 H C 0.079 175.240 175.328 -0.278 0.000 1.087 85 H CA 0.053 55.955 56.048 -0.244 0.000 1.337 85 H CB 0.965 30.217 29.762 -0.849 0.000 1.440 85 H HN 0.631 nan 8.280 nan 0.000 0.490 86 H N 2.727 121.735 119.070 -0.104 0.000 2.553 86 H HA 0.061 4.619 4.556 0.004 0.000 0.276 86 H C -0.488 174.783 175.328 -0.094 0.000 0.979 86 H CA 0.448 56.440 56.048 -0.095 0.000 1.268 86 H CB 0.720 30.431 29.762 -0.085 0.000 1.450 86 H HN 0.378 nan 8.280 nan 0.000 0.527 87 F N 0.922 120.804 119.950 -0.113 0.000 2.635 87 F HA 0.399 4.928 4.527 0.003 0.000 0.314 87 F C -1.978 173.817 175.800 -0.009 0.000 1.119 87 F CA -1.438 56.561 58.000 -0.002 0.000 1.000 87 F CB 1.625 40.768 39.000 0.238 0.000 1.278 87 F HN -0.177 nan 8.300 nan 0.000 0.446 88 L N 6.601 127.726 121.223 -0.164 0.000 2.491 88 L HA 0.798 5.141 4.340 0.004 0.000 0.267 88 L C -1.943 174.733 176.870 -0.323 0.000 0.971 88 L CA -0.444 54.248 54.840 -0.246 0.000 0.857 88 L CB 1.717 43.635 42.059 -0.235 0.000 1.226 88 L HN 0.333 nan 8.230 nan 0.000 0.408 89 V N 5.265 124.992 119.914 -0.311 0.000 2.588 89 V HA 0.787 4.909 4.120 0.004 0.000 0.304 89 V C -0.307 175.754 176.094 -0.055 0.000 1.042 89 V CA -0.559 61.601 62.300 -0.234 0.000 0.877 89 V CB 1.946 33.570 31.823 -0.331 0.000 0.996 89 V HN 0.634 nan 8.190 nan 0.000 0.425 90 V N 1.329 121.234 119.914 -0.015 0.000 2.960 90 V HA 0.721 4.844 4.120 0.004 0.000 0.315 90 V C 0.147 176.263 176.094 0.036 0.000 1.087 90 V CA -0.933 61.389 62.300 0.037 0.000 0.982 90 V CB 1.810 33.645 31.823 0.020 0.000 1.039 90 V HN 0.850 nan 8.190 nan 0.000 0.437 91 N N 0.491 119.221 118.700 0.050 0.000 2.738 91 N HA -0.193 4.549 4.740 0.004 0.000 0.249 91 N C -0.435 175.121 175.510 0.077 0.000 1.047 91 N CA 1.455 54.534 53.050 0.048 0.000 0.707 91 N CB -1.073 37.427 38.487 0.021 0.000 0.937 91 N HN 1.055 nan 8.380 nan 0.000 0.545 92 M N 0.497 120.175 119.600 0.131 0.000 2.180 92 M HA 0.127 4.609 4.480 0.004 0.000 0.358 92 M C -0.162 176.270 176.300 0.221 0.000 1.233 92 M CA -0.135 55.264 55.300 0.164 0.000 1.114 92 M CB 0.550 33.264 32.600 0.190 0.000 1.594 92 M HN -0.027 nan 8.290 nan 0.000 0.467 93 K N 4.657 125.155 120.400 0.163 0.000 2.285 93 K HA 0.488 4.810 4.320 0.004 0.000 0.286 93 K C 0.727 177.452 176.600 0.208 0.000 1.072 93 K CA 0.239 56.625 56.287 0.166 0.000 0.913 93 K CB 0.543 33.099 32.500 0.093 0.000 1.067 93 K HN 0.986 nan 8.250 nan 0.000 0.479 94 G N 3.565 112.569 108.800 0.341 0.000 2.596 94 G HA2 -0.402 3.560 3.960 0.004 0.000 0.295 94 G HA3 -0.402 3.560 3.960 0.004 0.000 0.295 94 G C 0.234 175.208 174.900 0.122 0.000 1.240 94 G CA 0.486 45.724 45.100 0.231 0.000 0.985 94 G HN 0.818 nan 8.290 nan 0.000 0.555 95 N N 1.273 119.944 118.700 -0.049 0.000 2.279 95 N HA 0.200 4.942 4.740 0.004 0.000 0.226 95 N C -0.092 175.430 175.510 0.019 0.000 1.126 95 N CA 0.737 53.782 53.050 -0.010 0.000 0.846 95 N CB 0.602 38.980 38.487 -0.181 0.000 1.050 95 N HN 0.484 nan 8.380 nan 0.000 0.502 96 D N 1.162 121.588 120.400 0.043 0.000 2.453 96 D HA 0.206 4.848 4.640 0.004 0.000 0.223 96 D C 1.239 177.576 176.300 0.062 0.000 1.183 96 D CA -0.431 53.590 54.000 0.035 0.000 0.933 96 D CB 0.175 40.994 40.800 0.031 0.000 1.038 96 D HN 0.144 nan 8.370 nan 0.000 0.513 97 I N 1.651 122.257 120.570 0.060 0.000 2.208 97 I HA -0.324 3.849 4.170 0.004 0.000 0.245 97 I C 2.351 178.526 176.117 0.097 0.000 1.097 97 I CA 1.253 62.611 61.300 0.096 0.000 1.363 97 I CB -0.304 37.773 38.000 0.128 0.000 1.051 97 I HN 0.365 nan 8.210 nan 0.000 0.413 98 S N 0.216 115.958 115.700 0.071 0.000 2.469 98 S HA -0.155 4.317 4.470 0.004 0.000 0.238 98 S C 1.972 176.606 174.600 0.057 0.000 0.998 98 S CA 1.148 59.388 58.200 0.065 0.000 0.957 98 S CB -0.681 62.543 63.200 0.040 0.000 0.764 98 S HN 0.585 nan 8.310 nan 0.000 0.514 99 S N 0.837 116.570 115.700 0.055 0.000 2.527 99 S HA 0.319 4.791 4.470 0.004 0.000 0.222 99 S C 1.086 175.719 174.600 0.055 0.000 0.985 99 S CA 0.004 58.235 58.200 0.051 0.000 0.921 99 S CB -0.762 62.470 63.200 0.053 0.000 0.772 99 S HN 0.675 nan 8.310 nan 0.000 0.529 100 G N 0.457 109.293 108.800 0.061 0.000 2.562 100 G HA2 0.467 4.429 3.960 0.004 0.000 0.275 100 G HA3 0.467 4.429 3.960 0.004 0.000 0.275 100 G C -0.831 174.088 174.900 0.032 0.000 1.196 100 G CA -0.503 44.626 45.100 0.048 0.000 0.908 100 G HN 0.247 nan 8.290 nan 0.000 0.524 101 T N 0.694 115.257 114.554 0.016 0.000 2.738 101 T HA 0.319 4.671 4.350 0.004 0.000 0.298 101 T C 0.174 174.866 174.700 -0.013 0.000 0.962 101 T CA -0.203 61.903 62.100 0.010 0.000 0.972 101 T CB 1.147 70.019 68.868 0.008 0.000 0.928 101 T HN 0.244 nan 8.240 nan 0.000 0.474 102 V N 6.567 126.484 119.914 0.005 0.000 2.387 102 V HA 0.138 4.261 4.120 0.004 0.000 0.260 102 V C 1.345 177.441 176.094 0.002 0.000 1.054 102 V CA 0.043 62.341 62.300 -0.003 0.000 0.967 102 V CB 0.104 31.986 31.823 0.099 0.000 1.036 102 V HN 0.873 nan 8.190 nan 0.000 0.481 103 L N 2.892 124.096 121.223 -0.032 0.000 2.162 103 L HA 0.113 4.455 4.340 0.004 0.000 0.205 103 L C 0.778 177.644 176.870 -0.006 0.000 1.086 103 L CA 0.888 55.722 54.840 -0.011 0.000 0.778 103 L CB 0.026 42.077 42.059 -0.014 0.000 0.928 103 L HN 0.583 nan 8.230 nan 0.000 0.446 104 S N -0.392 115.295 115.700 -0.021 0.000 2.756 104 S HA 0.234 4.706 4.470 0.004 0.000 0.303 104 S C -0.756 173.901 174.600 0.094 0.000 1.135 104 S CA -0.805 57.370 58.200 -0.041 0.000 1.066 104 S CB 1.837 64.922 63.200 -0.192 0.000 1.008 104 S HN 0.027 nan 8.310 nan 0.000 0.482 105 D N 1.398 121.867 120.400 0.116 0.000 2.382 105 D HA 0.040 4.682 4.640 0.004 0.000 0.240 105 D C -0.325 176.122 176.300 0.244 0.000 1.146 105 D CA -0.037 54.110 54.000 0.245 0.000 0.897 105 D CB 0.343 41.230 40.800 0.144 0.000 1.197 105 D HN 0.493 nan 8.370 nan 0.000 0.432 106 Y N 2.442 122.802 120.300 0.101 0.000 2.650 106 Y HA 0.215 4.768 4.550 0.003 0.000 0.331 106 Y C -0.583 175.291 175.900 -0.043 0.000 1.165 106 Y CA 0.187 58.183 58.100 -0.174 0.000 1.473 106 Y CB 0.289 38.380 38.460 -0.615 0.000 1.224 106 Y HN 0.008 nan 8.280 nan 0.000 0.533 107 V N 7.422 127.009 119.914 -0.545 0.000 2.448 107 V HA 0.502 4.624 4.120 0.004 0.000 0.295 107 V C 0.741 176.505 176.094 -0.549 0.000 1.025 107 V CA -0.458 61.630 62.300 -0.353 0.000 0.859 107 V CB 1.237 32.998 31.823 -0.103 0.000 0.988 107 V HN 1.037 nan 8.190 nan 0.000 0.431 108 G N 2.815 111.405 108.800 -0.350 0.000 2.570 108 G HA2 0.277 4.239 3.960 0.004 0.000 0.276 108 G HA3 0.277 4.239 3.960 0.004 0.000 0.276 108 G C 0.147 174.969 174.900 -0.131 0.000 1.346 108 G CA -0.349 44.623 45.100 -0.212 0.000 1.034 108 G HN 0.645 nan 8.290 nan 0.000 0.512 109 S N -0.834 114.698 115.700 -0.280 0.000 2.510 109 S HA 0.451 4.923 4.470 0.004 0.000 0.279 109 S C 0.696 175.191 174.600 -0.174 0.000 1.284 109 S CA 0.272 58.186 58.200 -0.477 0.000 1.059 109 S CB 1.074 63.780 63.200 -0.824 0.000 0.901 109 S HN 0.976 nan 8.310 nan 0.000 0.491 110 G N 4.565 113.307 108.800 -0.097 0.000 4.956 110 G HA2 0.350 4.313 3.960 0.004 0.000 0.290 110 G HA3 0.350 4.313 3.960 0.004 0.000 0.290 110 G C -2.936 172.015 174.900 0.084 0.000 1.352 110 G CA -1.112 43.957 45.100 -0.052 0.000 0.983 110 G HN 0.436 nan 8.290 nan 0.000 0.581 111 P HA 0.230 nan 4.420 nan 0.000 0.271 111 P C -2.808 174.586 177.300 0.157 0.000 1.226 111 P CA -1.314 61.667 63.100 -0.198 0.000 0.765 111 P CB 1.465 32.863 31.700 -0.503 0.000 0.835 112 P HA 0.120 nan 4.420 nan 0.000 0.269 112 P C 0.129 177.486 177.300 0.096 0.000 1.209 112 P CA -0.110 63.066 63.100 0.127 0.000 0.776 112 P CB 0.426 32.143 31.700 0.028 0.000 0.876 113 K N 1.721 122.017 120.400 -0.173 0.000 2.484 113 K HA 0.227 4.550 4.320 0.004 0.000 0.280 113 K C 1.203 177.668 176.600 -0.225 0.000 1.013 113 K CA 1.127 57.120 56.287 -0.491 0.000 1.029 113 K CB -0.681 31.144 32.500 -1.125 0.000 0.902 113 K HN 0.770 nan 8.250 nan 0.000 0.481 114 G N 2.209 110.930 108.800 -0.131 0.000 2.176 114 G HA2 -0.298 3.664 3.960 0.004 0.000 0.253 114 G HA3 -0.298 3.664 3.960 0.004 0.000 0.253 114 G C 0.567 175.463 174.900 -0.007 0.000 0.979 114 G CA 0.685 45.740 45.100 -0.076 0.000 0.641 114 G HN 0.760 nan 8.290 nan 0.000 0.530 115 T N -1.006 113.583 114.554 0.059 0.000 3.122 115 T HA 0.525 4.877 4.350 0.004 0.000 0.250 115 T C 1.915 176.692 174.700 0.128 0.000 1.067 115 T CA 1.192 63.351 62.100 0.099 0.000 0.966 115 T CB 0.415 69.400 68.868 0.196 0.000 1.002 115 T HN 2.324 nan 8.240 nan 0.000 0.542 116 G N 1.794 110.669 108.800 0.126 0.000 2.697 116 G HA2 -0.186 3.776 3.960 0.004 0.000 0.240 116 G HA3 -0.186 3.776 3.960 0.004 0.000 0.240 116 G C -0.542 174.488 174.900 0.216 0.000 1.346 116 G CA -0.477 44.698 45.100 0.125 0.000 0.887 116 G HN 0.664 nan 8.290 nan 0.000 0.569 117 L N 1.423 122.744 121.223 0.163 0.000 2.410 117 L HA 0.346 4.689 4.340 0.004 0.000 0.273 117 L C 1.082 178.078 176.870 0.211 0.000 1.144 117 L CA -0.309 54.643 54.840 0.188 0.000 0.863 117 L CB 0.405 42.532 42.059 0.113 0.000 1.140 117 L HN 0.540 nan 8.230 nan 0.000 0.463 118 H N 3.192 122.253 119.070 -0.016 0.000 2.502 118 H HA 0.399 4.957 4.556 0.003 0.000 0.338 118 H C -0.440 174.683 175.328 -0.340 0.000 1.155 118 H CA -1.118 54.794 56.048 -0.226 0.000 1.237 118 H CB 1.372 30.866 29.762 -0.447 0.000 1.534 118 H HN 0.472 nan 8.280 nan 0.000 0.523 119 R N 2.102 122.431 120.500 -0.286 0.000 2.234 119 R HA 0.159 4.501 4.340 0.004 0.000 0.324 119 R C -1.130 174.828 176.300 -0.570 0.000 1.054 119 R CA -0.278 55.638 56.100 -0.306 0.000 0.912 119 R CB 0.394 30.555 30.300 -0.231 0.000 1.030 119 R HN 0.480 nan 8.270 nan 0.000 0.455 120 Y N 1.879 121.907 120.300 -0.452 0.000 2.342 120 Y HA 0.269 4.821 4.550 0.003 0.000 0.338 120 Y C -0.026 175.596 175.900 -0.463 0.000 0.965 120 Y CA -0.790 56.918 58.100 -0.654 0.000 1.159 120 Y CB 1.485 39.138 38.460 -1.346 0.000 1.157 120 Y HN 0.217 nan 8.280 nan 0.000 0.486 121 V N 3.514 123.333 119.914 -0.158 0.000 2.357 121 V HA 0.247 4.369 4.120 0.004 0.000 0.284 121 V C -0.786 175.369 176.094 0.102 0.000 1.018 121 V CA -1.299 61.011 62.300 0.017 0.000 0.841 121 V CB 0.522 32.372 31.823 0.046 0.000 0.991 121 V HN 0.698 nan 8.190 nan 0.000 0.437 122 W N 5.361 126.802 121.300 0.234 0.000 2.390 122 W HA 0.759 5.421 4.660 0.003 0.000 0.312 122 W C -0.437 176.185 176.519 0.173 0.000 1.123 122 W CA -0.381 57.104 57.345 0.234 0.000 1.202 122 W CB 1.343 30.945 29.460 0.237 0.000 1.251 122 W HN 0.362 nan 8.180 nan 0.000 0.511 123 L N 3.880 125.350 121.223 0.411 0.000 2.455 123 L HA 0.643 4.985 4.340 0.004 0.000 0.264 123 L C -0.807 176.048 176.870 -0.025 0.000 0.968 123 L CA -1.231 53.677 54.840 0.113 0.000 0.827 123 L CB 1.899 44.030 42.059 0.120 0.000 1.317 123 L HN -0.015 nan 8.230 nan 0.000 0.407 124 V N 2.011 121.721 119.914 -0.339 0.000 2.540 124 V HA 0.495 4.617 4.120 0.004 0.000 0.302 124 V C -1.257 174.575 176.094 -0.438 0.000 1.035 124 V CA -0.659 61.424 62.300 -0.361 0.000 0.873 124 V CB 1.756 33.107 31.823 -0.786 0.000 0.992 124 V HN 0.428 nan 8.190 nan 0.000 0.428 125 Y N 1.572 121.913 120.300 0.068 0.000 2.376 125 Y HA 0.480 5.033 4.550 0.004 0.000 0.340 125 Y C 0.294 176.317 175.900 0.204 0.000 0.965 125 Y CA -0.759 57.411 58.100 0.117 0.000 1.078 125 Y CB 1.635 40.174 38.460 0.132 0.000 1.193 125 Y HN 0.644 nan 8.280 nan 0.000 0.452 126 E N 2.902 123.283 120.200 0.302 0.000 2.289 126 E HA 0.208 4.560 4.350 0.004 0.000 0.278 126 E C -1.026 175.591 176.600 0.029 0.000 1.032 126 E CA -0.368 56.105 56.400 0.121 0.000 0.854 126 E CB 0.749 30.529 29.700 0.133 0.000 1.046 126 E HN 0.657 nan 8.360 nan 0.000 0.409 127 Q N 2.493 122.233 119.800 -0.100 0.000 2.215 127 Q HA 0.192 4.535 4.340 0.004 0.000 0.256 127 Q C -0.309 175.654 176.000 -0.062 0.000 0.972 127 Q CA -0.740 55.040 55.803 -0.038 0.000 0.889 127 Q CB 1.307 30.029 28.738 -0.028 0.000 1.281 127 Q HN 0.533 nan 8.270 nan 0.000 0.456 128 D N 0.402 120.787 120.400 -0.025 0.000 2.367 128 D HA 0.066 4.708 4.640 0.004 0.000 0.207 128 D C 0.157 176.443 176.300 -0.023 0.000 1.034 128 D CA 0.533 54.520 54.000 -0.022 0.000 0.861 128 D CB 0.626 41.423 40.800 -0.006 0.000 0.943 128 D HN 0.477 nan 8.370 nan 0.000 0.515 129 R N -0.787 119.700 120.500 -0.022 0.000 2.752 129 R HA 0.427 4.769 4.340 0.004 0.000 0.277 129 R C -3.246 173.044 176.300 -0.016 0.000 1.024 129 R CA -1.306 54.784 56.100 -0.017 0.000 0.866 129 R CB 0.026 30.322 30.300 -0.007 0.000 1.278 129 R HN -0.336 nan 8.270 nan 0.000 0.473 130 P HA 0.159 nan 4.420 nan 0.000 0.271 130 P C -0.648 176.641 177.300 -0.019 0.000 1.216 130 P CA -0.156 62.937 63.100 -0.012 0.000 0.771 130 P CB 0.470 32.167 31.700 -0.006 0.000 0.864 131 L N 3.069 124.267 121.223 -0.042 0.000 2.360 131 L HA 0.434 4.776 4.340 0.004 0.000 0.271 131 L C 0.828 177.653 176.870 -0.075 0.000 1.057 131 L CA -0.562 54.229 54.840 -0.082 0.000 0.803 131 L CB 0.995 42.927 42.059 -0.212 0.000 1.207 131 L HN 0.227 nan 8.230 nan 0.000 0.445 132 K N 1.720 122.090 120.400 -0.048 0.000 2.527 132 K HA 0.389 4.711 4.320 0.004 0.000 0.240 132 K C -1.405 175.198 176.600 0.005 0.000 0.989 132 K CA -0.469 55.811 56.287 -0.011 0.000 0.985 132 K CB 1.136 33.650 32.500 0.024 0.000 1.221 132 K HN 0.544 nan 8.250 nan 0.000 0.458 133 C N 1.794 121.060 119.300 -0.056 0.000 2.365 133 C HA 0.198 4.661 4.460 0.004 0.000 0.351 133 C C 1.230 176.287 174.990 0.111 0.000 1.240 133 C CA -0.726 58.286 59.018 -0.011 0.000 2.062 133 C CB 0.574 28.233 27.740 -0.134 0.000 2.387 133 C HN 0.824 nan 8.230 nan 0.000 0.537 134 D N 0.023 120.541 120.400 0.196 0.000 2.368 134 D HA 0.040 4.682 4.640 0.004 0.000 0.218 134 D C 0.110 176.481 176.300 0.119 0.000 1.112 134 D CA -0.036 54.037 54.000 0.122 0.000 0.834 134 D CB -0.166 40.691 40.800 0.095 0.000 0.953 134 D HN 0.499 nan 8.370 nan 0.000 0.505 135 E N 1.898 122.202 120.200 0.174 0.000 2.413 135 E HA 0.224 4.576 4.350 0.004 0.000 0.263 135 E C -2.176 174.464 176.600 0.066 0.000 1.015 135 E CA -1.154 55.338 56.400 0.153 0.000 0.916 135 E CB 0.199 30.047 29.700 0.246 0.000 0.947 135 E HN 0.145 nan 8.360 nan 0.000 0.440 136 P HA 0.002 nan 4.420 nan 0.000 0.265 136 P C -0.564 176.723 177.300 -0.021 0.000 1.193 136 P CA 0.035 63.105 63.100 -0.051 0.000 0.765 136 P CB 0.404 31.993 31.700 -0.184 0.000 0.823 137 I N 4.182 124.741 120.570 -0.019 0.000 2.452 137 I HA 0.123 4.295 4.170 0.004 0.000 0.287 137 I C 0.458 176.566 176.117 -0.016 0.000 1.079 137 I CA 0.113 61.410 61.300 -0.005 0.000 1.387 137 I CB -0.460 37.541 38.000 0.002 0.000 1.404 137 I HN 0.205 nan 8.210 nan 0.000 0.522 138 L N 6.229 127.442 121.223 -0.016 0.000 2.329 138 L HA 0.418 4.761 4.340 0.004 0.000 0.279 138 L C 0.709 177.567 176.870 -0.020 0.000 1.014 138 L CA -0.557 54.264 54.840 -0.032 0.000 0.814 138 L CB 1.773 43.785 42.059 -0.079 0.000 1.257 138 L HN 0.644 nan 8.230 nan 0.000 0.424 139 S N 0.227 115.919 115.700 -0.012 0.000 2.681 139 S HA 0.202 4.674 4.470 0.004 0.000 0.270 139 S C 0.456 175.049 174.600 -0.011 0.000 1.209 139 S CA -0.669 57.534 58.200 0.004 0.000 0.988 139 S CB 1.018 64.225 63.200 0.011 0.000 1.006 139 S HN 0.745 nan 8.310 nan 0.000 0.558 140 N N -0.412 118.294 118.700 0.010 0.000 2.295 140 N HA 0.113 4.855 4.740 0.004 0.000 0.221 140 N C 0.185 175.693 175.510 -0.002 0.000 1.129 140 N CA -0.390 52.659 53.050 -0.002 0.000 0.836 140 N CB -0.265 38.236 38.487 0.024 0.000 1.040 140 N HN 0.625 nan 8.380 nan 0.000 0.494 141 R N -0.594 119.906 120.500 0.000 0.000 2.662 141 R HA 0.270 4.612 4.340 0.004 0.000 0.396 141 R C -0.669 175.633 176.300 0.004 0.000 1.096 141 R CA -0.182 55.919 56.100 0.002 0.000 1.081 141 R CB 0.435 30.741 30.300 0.010 0.000 1.382 141 R HN 0.178 nan 8.270 nan 0.000 0.580 142 S N -1.950 113.751 115.700 0.001 0.000 2.537 142 S HA 0.375 4.847 4.470 0.004 0.000 0.271 142 S C 0.262 174.867 174.600 0.008 0.000 1.148 142 S CA -0.514 57.691 58.200 0.008 0.000 0.868 142 S CB 1.598 64.804 63.200 0.011 0.000 1.115 142 S HN 0.223 nan 8.310 nan 0.000 0.461 143 G N 1.283 110.104 108.800 0.036 0.000 3.042 143 G HA2 0.179 4.141 3.960 0.004 0.000 0.212 143 G HA3 0.179 4.141 3.960 0.004 0.000 0.212 143 G C -0.281 174.568 174.900 -0.084 0.000 1.166 143 G CA -0.226 44.918 45.100 0.073 0.000 0.767 143 G HN 0.688 nan 8.290 nan 0.000 0.546 144 D N 0.970 121.332 120.400 -0.063 0.000 2.533 144 D HA 0.161 4.803 4.640 0.004 0.000 0.236 144 D C 0.672 176.946 176.300 -0.043 0.000 1.137 144 D CA 0.539 54.489 54.000 -0.084 0.000 0.867 144 D CB 0.111 40.980 40.800 0.114 0.000 1.170 144 D HN 0.475 nan 8.370 nan 0.000 0.474 145 H N 0.190 119.191 119.070 -0.114 0.000 2.921 145 H HA -0.202 4.357 4.556 0.004 0.000 0.281 145 H C 1.299 176.537 175.328 -0.151 0.000 1.165 145 H CA 0.917 56.911 56.048 -0.089 0.000 1.151 145 H CB -0.508 29.238 29.762 -0.026 0.000 1.311 145 H HN 0.318 nan 8.280 nan 0.000 0.361 146 R N 0.183 120.454 120.500 -0.382 0.000 2.080 146 R HA 0.140 4.482 4.340 0.004 0.000 0.222 146 R C 1.707 177.609 176.300 -0.663 0.000 1.107 146 R CA 1.000 56.588 56.100 -0.853 0.000 0.980 146 R CB -0.011 29.083 30.300 -2.011 0.000 0.879 146 R HN 0.317 nan 8.270 nan 0.000 0.439 147 G N 0.757 109.234 108.800 -0.539 0.000 2.599 147 G HA2 0.143 4.106 3.960 0.004 0.000 0.264 147 G HA3 0.143 4.106 3.960 0.004 0.000 0.264 147 G C -0.160 174.775 174.900 0.059 0.000 1.200 147 G CA -0.380 44.654 45.100 -0.110 0.000 0.896 147 G HN 0.094 nan 8.290 nan 0.000 0.536 148 K N -1.519 118.980 120.400 0.165 0.000 3.160 148 K HA -0.220 4.102 4.320 0.004 0.000 0.280 148 K C -0.224 176.453 176.600 0.128 0.000 1.154 148 K CA 0.646 57.014 56.287 0.136 0.000 0.822 148 K CB -1.590 30.967 32.500 0.094 0.000 1.239 148 K HN 0.373 nan 8.250 nan 0.000 0.489 149 F N 1.469 121.411 119.950 -0.014 0.000 2.377 149 F HA 0.369 4.898 4.527 0.003 0.000 0.328 149 F C 0.333 176.121 175.800 -0.019 0.000 1.094 149 F CA -0.348 57.593 58.000 -0.098 0.000 1.093 149 F CB 0.836 39.674 39.000 -0.269 0.000 1.214 149 F HN -0.216 nan 8.300 nan 0.000 0.518 150 K N 5.319 125.362 120.400 -0.595 0.000 2.656 150 K HA 0.197 4.519 4.320 0.004 0.000 0.241 150 K C 0.299 176.585 176.600 -0.523 0.000 0.967 150 K CA -0.309 55.784 56.287 -0.324 0.000 0.946 150 K CB 1.295 33.680 32.500 -0.192 0.000 1.164 150 K HN 0.642 nan 8.250 nan 0.000 0.459 151 V N 2.547 122.378 119.914 -0.139 0.000 2.469 151 V HA -0.269 3.854 4.120 0.004 0.000 0.251 151 V C 1.886 178.013 176.094 0.055 0.000 1.064 151 V CA 2.762 65.112 62.300 0.083 0.000 1.066 151 V CB -0.111 31.959 31.823 0.412 0.000 0.667 151 V HN 0.787 nan 8.190 nan 0.000 0.461 152 A N -0.926 121.924 122.820 0.051 0.000 1.933 152 A HA -0.173 4.149 4.320 0.004 0.000 0.218 152 A C 2.449 180.006 177.584 -0.044 0.000 1.175 152 A CA 2.287 54.350 52.037 0.043 0.000 0.628 152 A CB -0.759 18.280 19.000 0.064 0.000 0.814 152 A HN 0.589 nan 8.150 nan 0.000 0.444 153 S N -1.220 114.419 115.700 -0.102 0.000 2.368 153 S HA -0.088 4.385 4.470 0.004 0.000 0.224 153 S C 1.653 176.161 174.600 -0.152 0.000 1.029 153 S CA 1.297 59.414 58.200 -0.138 0.000 0.988 153 S CB -0.504 62.594 63.200 -0.169 0.000 0.838 153 S HN 0.637 nan 8.310 nan 0.000 0.462 154 F N 3.715 123.480 119.950 -0.309 0.000 2.069 154 F HA -0.234 4.295 4.527 0.003 0.000 0.298 154 F C 2.339 178.092 175.800 -0.078 0.000 1.113 154 F CA 2.026 59.915 58.000 -0.184 0.000 1.214 154 F CB -0.338 38.564 39.000 -0.162 0.000 0.978 154 F HN 0.116 nan 8.300 nan 0.000 0.474 155 R N 0.589 121.060 120.500 -0.047 0.000 2.092 155 R HA -0.090 4.252 4.340 0.004 0.000 0.231 155 R C 1.888 178.046 176.300 -0.236 0.000 1.119 155 R CA 1.847 57.789 56.100 -0.264 0.000 0.970 155 R CB -0.896 28.966 30.300 -0.730 0.000 0.864 155 R HN 0.226 nan 8.270 nan 0.000 0.440 156 K N 0.822 121.110 120.400 -0.188 0.000 2.155 156 K HA -0.085 4.237 4.320 0.004 0.000 0.203 156 K C 2.008 178.468 176.600 -0.233 0.000 1.052 156 K CA 1.416 57.608 56.287 -0.158 0.000 0.948 156 K CB -0.107 32.327 32.500 -0.110 0.000 0.728 156 K HN 0.286 nan 8.250 nan 0.000 0.448 157 K N 0.563 120.753 120.400 -0.349 0.000 2.103 157 K HA -0.173 4.149 4.320 0.004 0.000 0.207 157 K C 0.862 177.043 176.600 -0.698 0.000 1.048 157 K CA 1.465 57.432 56.287 -0.533 0.000 0.930 157 K CB -0.043 32.054 32.500 -0.672 0.000 0.716 157 K HN 0.122 nan 8.250 nan 0.000 0.444 158 Y N 1.540 121.613 120.300 -0.377 0.000 2.495 158 Y HA 0.155 4.707 4.550 0.004 0.000 0.293 158 Y C -0.375 175.410 175.900 -0.192 0.000 1.186 158 Y CA 0.158 58.075 58.100 -0.304 0.000 1.266 158 Y CB 0.009 38.217 38.460 -0.420 0.000 1.101 158 Y HN 0.192 nan 8.280 nan 0.000 0.517 159 E N -0.041 120.095 120.200 -0.107 0.000 2.476 159 E HA -0.234 4.119 4.350 0.004 0.000 0.251 159 E C -0.791 175.795 176.600 -0.024 0.000 1.130 159 E CA 0.118 56.480 56.400 -0.063 0.000 0.736 159 E CB -1.740 27.933 29.700 -0.046 0.000 1.298 159 E HN 0.444 nan 8.360 nan 0.000 0.400 160 L N 0.335 121.539 121.223 -0.031 0.000 2.357 160 L HA 0.448 4.791 4.340 0.004 0.000 0.273 160 L C 1.263 178.164 176.870 0.053 0.000 1.080 160 L CA -0.631 54.220 54.840 0.019 0.000 0.803 160 L CB 0.898 42.955 42.059 -0.005 0.000 1.174 160 L HN 0.035 nan 8.230 nan 0.000 0.443 161 R N 0.839 121.404 120.500 0.107 0.000 2.574 161 R HA 0.538 4.880 4.340 0.004 0.000 0.266 161 R C 0.109 176.523 176.300 0.190 0.000 1.157 161 R CA -0.593 55.571 56.100 0.108 0.000 1.187 161 R CB 0.473 30.821 30.300 0.080 0.000 1.179 161 R HN 0.757 nan 8.270 nan 0.000 0.600 162 A N 1.775 124.670 122.820 0.126 0.000 2.521 162 A HA 0.147 4.469 4.320 0.004 0.000 0.237 162 A C -2.023 175.609 177.584 0.081 0.000 1.087 162 A CA -0.792 51.319 52.037 0.123 0.000 0.777 162 A CB -0.646 18.366 19.000 0.020 0.000 1.035 162 A HN 0.367 nan 8.150 nan 0.000 0.510 163 P HA 0.131 nan 4.420 nan 0.000 0.268 163 P C 0.998 178.131 177.300 -0.279 0.000 1.205 163 P CA 0.226 63.065 63.100 -0.435 0.000 0.771 163 P CB 0.395 31.728 31.700 -0.611 0.000 0.858 164 V N 0.293 120.061 119.914 -0.244 0.000 2.788 164 V HA 0.353 4.475 4.120 0.004 0.000 0.251 164 V C 0.698 176.656 176.094 -0.226 0.000 1.068 164 V CA 1.263 63.483 62.300 -0.133 0.000 1.090 164 V CB -1.119 30.729 31.823 0.041 0.000 0.710 164 V HN 0.615 nan 8.190 nan 0.000 0.467 165 A N -1.388 121.177 122.820 -0.425 0.000 2.594 165 A HA 0.907 5.229 4.320 0.004 0.000 0.295 165 A C -0.304 177.097 177.584 -0.305 0.000 1.071 165 A CA -0.002 51.811 52.037 -0.374 0.000 0.685 165 A CB 1.353 19.963 19.000 -0.650 0.000 1.285 165 A HN 1.390 nan 8.150 nan 0.000 0.405 166 G N -1.016 107.712 108.800 -0.120 0.000 2.466 166 G HA2 0.755 4.717 3.960 0.004 0.000 0.291 166 G HA3 0.755 4.717 3.960 0.004 0.000 0.291 166 G C -0.871 174.194 174.900 0.274 0.000 1.460 166 G CA 0.533 45.677 45.100 0.073 0.000 0.791 166 G HN 1.629 nan 8.290 nan 0.000 0.505 167 T N -2.299 112.525 114.554 0.450 0.000 2.653 167 T HA 0.615 4.967 4.350 0.004 0.000 0.306 167 T C -1.869 173.093 174.700 0.437 0.000 1.426 167 T CA 0.293 62.670 62.100 0.462 0.000 1.008 167 T CB 1.200 70.279 68.868 0.352 0.000 1.692 167 T HN 1.930 nan 8.240 nan 0.000 0.483 168 C N 2.551 122.055 119.300 0.341 0.000 2.891 168 C HA 0.874 5.336 4.460 0.004 0.000 0.342 168 C C -1.832 173.332 174.990 0.290 0.000 1.126 168 C CA -0.700 58.449 59.018 0.218 0.000 1.322 168 C CB -0.218 27.525 27.740 0.004 0.000 1.763 168 C HN 0.881 nan 8.230 nan 0.000 0.491 169 Y N 2.808 123.260 120.300 0.253 0.000 2.524 169 Y HA 0.811 5.363 4.550 0.003 0.000 0.344 169 Y C -0.405 175.626 175.900 0.218 0.000 1.012 169 Y CA -0.917 57.313 58.100 0.217 0.000 1.068 169 Y CB 0.878 39.474 38.460 0.227 0.000 1.249 169 Y HN 0.713 nan 8.280 nan 0.000 0.468 170 Q N 1.611 121.580 119.800 0.281 0.000 2.266 170 Q HA 0.864 5.207 4.340 0.004 0.000 0.261 170 Q C -1.301 174.902 176.000 0.339 0.000 0.985 170 Q CA -1.313 54.623 55.803 0.222 0.000 0.873 170 Q CB 2.344 31.163 28.738 0.134 0.000 1.306 170 Q HN 0.960 nan 8.270 nan 0.000 0.447 171 A N 1.628 124.660 122.820 0.353 0.000 2.574 171 A HA 0.577 4.899 4.320 0.004 0.000 0.297 171 A C -1.478 176.234 177.584 0.214 0.000 1.062 171 A CA -0.786 51.406 52.037 0.257 0.000 0.686 171 A CB 1.597 20.702 19.000 0.176 0.000 1.285 171 A HN 0.789 nan 8.150 nan 0.000 0.403 172 E N 0.533 120.819 120.200 0.143 0.000 2.359 172 E HA 0.515 4.867 4.350 0.004 0.000 0.266 172 E C -0.537 176.154 176.600 0.152 0.000 0.920 172 E CA -0.913 55.580 56.400 0.155 0.000 0.788 172 E CB 1.041 30.844 29.700 0.171 0.000 1.279 172 E HN 0.729 nan 8.360 nan 0.000 0.438 173 W N 2.880 124.182 121.300 0.003 0.000 2.470 173 W HA -0.015 4.647 4.660 0.003 0.000 0.341 173 W C -0.484 176.041 176.519 0.011 0.000 1.199 173 W CA 1.457 58.801 57.345 -0.001 0.000 1.339 173 W CB 0.476 29.931 29.460 -0.008 0.000 1.178 173 W HN 0.754 nan 8.180 nan 0.000 0.578 174 D N 1.795 121.655 120.400 -0.899 0.000 2.664 174 D HA 0.106 4.748 4.640 0.004 0.000 0.292 174 D C 0.230 175.554 176.300 -1.627 0.000 1.214 174 D CA -0.099 53.325 54.000 -0.960 0.000 0.932 174 D CB 0.284 40.859 40.800 -0.374 0.000 1.420 174 D HN 0.359 nan 8.370 nan 0.000 0.471 175 D N -1.310 118.554 120.400 -0.893 0.000 2.371 175 D HA -0.143 4.499 4.640 0.004 0.000 0.221 175 D C 1.368 177.481 176.300 -0.312 0.000 0.986 175 D CA 0.510 54.173 54.000 -0.562 0.000 0.899 175 D CB -0.534 40.157 40.800 -0.182 0.000 0.902 175 D HN 0.391 nan 8.370 nan 0.000 0.530 176 Y N 1.278 121.347 120.300 -0.386 0.000 2.337 176 Y HA -0.022 4.530 4.550 0.004 0.000 0.293 176 Y C 1.982 177.753 175.900 -0.215 0.000 1.123 176 Y CA 0.556 58.511 58.100 -0.241 0.000 1.201 176 Y CB -0.177 38.155 38.460 -0.213 0.000 1.011 176 Y HN -0.095 nan 8.280 nan 0.000 0.545 177 V N 1.959 121.567 119.914 -0.509 0.000 2.250 177 V HA -0.318 3.805 4.120 0.004 0.000 0.250 177 V C -0.208 175.796 176.094 -0.149 0.000 1.060 177 V CA 2.692 64.768 62.300 -0.373 0.000 1.030 177 V CB -2.026 29.607 31.823 -0.317 0.000 0.643 177 V HN 0.310 nan 8.190 nan 0.000 0.445 178 P HA -0.163 nan 4.420 nan 0.000 0.216 178 P C 1.618 178.886 177.300 -0.053 0.000 1.153 178 P CA 1.480 64.604 63.100 0.041 0.000 0.858 178 P CB -0.120 31.626 31.700 0.078 0.000 0.789 179 K N -0.643 119.631 120.400 -0.210 0.000 2.097 179 K HA -0.098 4.224 4.320 0.004 0.000 0.206 179 K C 2.132 178.551 176.600 -0.302 0.000 1.049 179 K CA 0.954 57.108 56.287 -0.222 0.000 0.933 179 K CB -0.901 31.475 32.500 -0.206 0.000 0.717 179 K HN 0.212 nan 8.250 nan 0.000 0.442 180 L N 0.135 121.013 121.223 -0.576 0.000 2.046 180 L HA -0.217 4.125 4.340 0.004 0.000 0.208 180 L C 2.163 178.851 176.870 -0.303 0.000 1.077 180 L CA 1.517 56.084 54.840 -0.456 0.000 0.747 180 L CB -0.247 41.478 42.059 -0.556 0.000 0.896 180 L HN 0.181 nan 8.230 nan 0.000 0.432 181 Y N 0.365 120.548 120.300 -0.195 0.000 2.242 181 Y HA -0.222 4.330 4.550 0.003 0.000 0.291 181 Y C 2.709 178.566 175.900 -0.072 0.000 1.137 181 Y CA 1.208 59.242 58.100 -0.110 0.000 1.181 181 Y CB -0.037 38.376 38.460 -0.080 0.000 0.989 181 Y HN 0.241 nan 8.280 nan 0.000 0.527 182 E N 0.066 120.293 120.200 0.045 0.000 2.077 182 E HA -0.279 4.073 4.350 0.004 0.000 0.193 182 E C 2.046 178.643 176.600 -0.005 0.000 0.989 182 E CA 1.142 57.554 56.400 0.021 0.000 0.800 182 E CB -0.517 29.187 29.700 0.007 0.000 0.746 182 E HN 0.605 nan 8.360 nan 0.000 0.452 183 Q N 0.561 120.337 119.800 -0.039 0.000 2.061 183 Q HA -0.122 4.220 4.340 0.004 0.000 0.204 183 Q C 1.204 177.186 176.000 -0.031 0.000 0.984 183 Q CA 0.754 56.537 55.803 -0.033 0.000 0.846 183 Q CB -0.000 28.711 28.738 -0.045 0.000 0.902 183 Q HN 0.158 nan 8.270 nan 0.000 0.421 184 L N 0.000 121.184 121.223 -0.065 0.000 2.949 184 L HA 0.000 4.342 4.340 0.004 0.000 0.249 184 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 184 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502