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 1qo4_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQLNATFYSG TcPNASAIVR STIQQALQSD TRIGASLIRL HFHDcFVNGc DATA SEQUENCE DASILLDDTG SIQSEKNAGP NVNSARGFNV VDNIKTALEN AcPGVVScSD DATA SEQUENCE VLALASEASV SLAGGPSWTV LLGRRDSLTA NLAGANSSIP SPIESLSNIT DATA SEQUENCE FKFSAVGLNT NDLVALSGAH TFGRARcGVF NNRLFNFSGT GNPDPTLNST DATA SEQUENCE LLSTLQQLcP QNGSASTITN LDLSTPDAFD NNYFANLQSN DGLLQSDQEL DATA SEQUENCE FSTTGSSTIA IVTSFASNQT LFFQAFAQSM INMGNISPLT GSNGEIRLDc DATA SEQUENCE KKVNGS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.284 176.300 -0.027 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 1 Q N 3.135 122.922 119.800 -0.022 0.000 2.245 1 Q HA 0.815 5.384 4.340 0.382 0.000 0.256 1 Q C -0.650 175.313 176.000 -0.061 0.000 0.942 1 Q CA -0.888 54.894 55.803 -0.036 0.000 0.896 1 Q CB 1.910 30.637 28.738 -0.018 0.000 1.272 1 Q HN 0.652 nan 8.270 nan 0.000 0.442 2 L N 2.708 123.878 121.223 -0.088 0.000 2.461 2 L HA 0.258 4.827 4.340 0.382 0.000 0.272 2 L C -0.088 176.739 176.870 -0.072 0.000 1.197 2 L CA -0.056 54.705 54.840 -0.132 0.000 0.836 2 L CB -0.019 41.968 42.059 -0.120 0.000 1.105 2 L HN 0.881 nan 8.230 nan 0.000 0.477 3 N N 0.626 119.284 118.700 -0.071 0.000 2.494 3 N HA 0.442 5.411 4.740 0.382 0.000 0.270 3 N C -0.245 175.268 175.510 0.004 0.000 1.285 3 N CA -0.344 52.704 53.050 -0.004 0.000 0.812 3 N CB 1.563 40.074 38.487 0.039 0.000 1.557 3 N HN 0.441 nan 8.380 nan 0.000 0.487 4 A N -0.328 122.504 122.820 0.020 0.000 2.168 4 A HA 0.051 4.600 4.320 0.382 0.000 0.215 4 A C 1.086 178.692 177.584 0.037 0.000 1.152 4 A CA 1.533 53.585 52.037 0.025 0.000 0.716 4 A CB -0.845 18.173 19.000 0.030 0.000 0.794 4 A HN 0.863 nan 8.150 nan 0.000 0.465 5 T N -4.687 109.894 114.554 0.045 0.000 3.248 5 T HA 0.230 4.809 4.350 0.382 0.000 0.271 5 T C 0.899 175.622 174.700 0.038 0.000 1.005 5 T CA -0.201 61.924 62.100 0.041 0.000 0.902 5 T CB -0.585 68.297 68.868 0.023 0.000 1.102 5 T HN 0.186 nan 8.240 nan 0.000 0.548 6 F N 1.762 121.621 119.950 -0.152 0.000 2.202 6 F HA -0.022 4.735 4.527 0.383 0.000 0.301 6 F C 0.920 176.601 175.800 -0.198 0.000 1.082 6 F CA 1.061 58.910 58.000 -0.251 0.000 1.313 6 F CB -0.022 38.698 39.000 -0.466 0.000 1.024 6 F HN 0.265 nan 8.300 nan 0.000 0.495 7 Y N -0.532 119.810 120.300 0.070 0.000 2.507 7 Y HA 0.164 4.942 4.550 0.379 0.000 0.254 7 Y C 2.415 178.295 175.900 -0.032 0.000 1.171 7 Y CA -0.126 57.967 58.100 -0.012 0.000 1.238 7 Y CB -1.134 37.372 38.460 0.076 0.000 1.148 7 Y HN 0.099 nan 8.280 nan 0.000 0.525 8 S N -0.663 115.089 115.700 0.086 0.000 2.372 8 S HA -0.209 4.490 4.470 0.382 0.000 0.227 8 S C 2.261 176.873 174.600 0.021 0.000 1.044 8 S CA 1.754 59.981 58.200 0.045 0.000 1.050 8 S CB -0.920 62.290 63.200 0.016 0.000 0.901 8 S HN 0.450 nan 8.310 nan 0.000 0.447 9 G N 0.546 109.343 108.800 -0.006 0.000 2.683 9 G HA2 0.141 4.330 3.960 0.382 0.000 0.213 9 G HA3 0.141 4.330 3.960 0.382 0.000 0.213 9 G C 1.483 176.377 174.900 -0.011 0.000 1.142 9 G CA 0.975 46.065 45.100 -0.016 0.000 0.793 9 G HN 0.731 nan 8.290 nan 0.000 0.534 10 T N -4.460 110.096 114.554 0.004 0.000 3.018 10 T HA 0.150 4.729 4.350 0.382 0.000 0.246 10 T C 0.892 175.585 174.700 -0.011 0.000 1.026 10 T CA 0.280 62.378 62.100 -0.004 0.000 1.081 10 T CB 0.314 69.182 68.868 -0.001 0.000 0.970 10 T HN 0.048 nan 8.240 nan 0.000 0.475 11 c N 2.947 121.554 118.600 0.012 0.000 3.498 11 c HA 0.546 5.345 4.570 0.382 0.000 0.218 11 c C -1.901 172.202 174.090 0.022 0.000 1.284 11 c CA -1.612 54.706 56.329 -0.018 0.000 1.343 11 c CB 0.277 42.725 42.510 -0.103 0.000 1.825 11 c HN 0.253 nan 8.230 nan 0.000 0.518 12 P HA -0.124 nan 4.420 nan 0.000 0.215 12 P C 0.975 178.283 177.300 0.013 0.000 1.157 12 P CA 1.589 64.700 63.100 0.018 0.000 0.874 12 P CB 0.028 31.730 31.700 0.005 0.000 0.790 13 N N -1.446 117.253 118.700 -0.002 0.000 2.313 13 N HA 0.131 5.100 4.740 0.382 0.000 0.207 13 N C 1.335 176.837 175.510 -0.014 0.000 1.141 13 N CA -0.011 53.034 53.050 -0.009 0.000 0.830 13 N CB 0.003 38.480 38.487 -0.016 0.000 1.008 13 N HN -0.030 nan 8.380 nan 0.000 0.481 14 A N 0.275 123.091 122.820 -0.007 0.000 1.892 14 A HA -0.212 4.337 4.320 0.382 0.000 0.218 14 A C 2.256 179.830 177.584 -0.016 0.000 1.188 14 A CA 1.829 53.856 52.037 -0.017 0.000 0.631 14 A CB -0.923 18.078 19.000 0.001 0.000 0.822 14 A HN 0.367 nan 8.150 nan 0.000 0.447 15 S N -0.752 114.944 115.700 -0.006 0.000 2.383 15 S HA -0.088 4.611 4.470 0.382 0.000 0.229 15 S C 2.127 176.700 174.600 -0.046 0.000 1.030 15 S CA 1.684 59.864 58.200 -0.033 0.000 1.002 15 S CB -0.485 62.692 63.200 -0.038 0.000 0.829 15 S HN 0.855 nan 8.310 nan 0.000 0.467 16 A N 1.255 124.054 122.820 -0.035 0.000 1.873 16 A HA 0.033 4.582 4.320 0.382 0.000 0.215 16 A C 2.082 179.644 177.584 -0.037 0.000 1.186 16 A CA 1.432 53.447 52.037 -0.036 0.000 0.616 16 A CB -0.758 18.225 19.000 -0.028 0.000 0.823 16 A HN 0.606 nan 8.150 nan 0.000 0.442 17 I N -0.286 120.263 120.570 -0.034 0.000 2.163 17 I HA -0.239 4.160 4.170 0.382 0.000 0.243 17 I C 2.363 178.457 176.117 -0.038 0.000 1.085 17 I CA 1.271 62.550 61.300 -0.035 0.000 1.347 17 I CB -0.447 37.531 38.000 -0.037 0.000 1.044 17 I HN 0.157 nan 8.210 nan 0.000 0.408 18 V N 0.750 120.637 119.914 -0.044 0.000 2.261 18 V HA -0.310 4.039 4.120 0.382 0.000 0.246 18 V C 2.644 178.706 176.094 -0.053 0.000 1.047 18 V CA 2.084 64.354 62.300 -0.049 0.000 1.015 18 V CB -0.825 30.963 31.823 -0.057 0.000 0.642 18 V HN 0.408 nan 8.190 nan 0.000 0.446 19 R N -0.099 120.365 120.500 -0.060 0.000 2.083 19 R HA -0.215 4.354 4.340 0.382 0.000 0.237 19 R C 2.685 178.958 176.300 -0.045 0.000 1.137 19 R CA 2.053 58.116 56.100 -0.062 0.000 0.951 19 R CB -0.574 29.685 30.300 -0.068 0.000 0.851 19 R HN 0.493 nan 8.270 nan 0.000 0.434 20 S N -0.694 114.983 115.700 -0.038 0.000 2.353 20 S HA -0.162 4.537 4.470 0.382 0.000 0.222 20 S C 1.803 176.388 174.600 -0.026 0.000 1.035 20 S CA 2.102 60.284 58.200 -0.029 0.000 1.025 20 S CB -0.395 62.789 63.200 -0.026 0.000 0.902 20 S HN 0.523 nan 8.310 nan 0.000 0.440 21 T N 2.536 117.073 114.554 -0.028 0.000 2.684 21 T HA -0.041 4.538 4.350 0.382 0.000 0.267 21 T C 1.752 176.438 174.700 -0.024 0.000 1.036 21 T CA 1.722 63.808 62.100 -0.024 0.000 1.148 21 T CB -0.467 68.386 68.868 -0.026 0.000 0.863 21 T HN 0.423 nan 8.240 nan 0.000 0.436 22 I N 1.002 121.554 120.570 -0.030 0.000 2.163 22 I HA -0.227 4.172 4.170 0.382 0.000 0.243 22 I C 2.867 178.971 176.117 -0.022 0.000 1.085 22 I CA 1.395 62.677 61.300 -0.029 0.000 1.347 22 I CB -0.492 37.486 38.000 -0.037 0.000 1.044 22 I HN 0.292 nan 8.210 nan 0.000 0.408 23 Q N 0.478 120.264 119.800 -0.022 0.000 2.297 23 Q HA -0.285 4.284 4.340 0.382 0.000 0.208 23 Q C 2.065 178.059 176.000 -0.011 0.000 0.981 23 Q CA 1.593 57.387 55.803 -0.015 0.000 0.876 23 Q CB 0.155 28.883 28.738 -0.017 0.000 0.921 23 Q HN 0.497 nan 8.270 nan 0.000 0.446 24 Q N -0.591 119.202 119.800 -0.013 0.000 2.089 24 Q HA 0.086 4.655 4.340 0.382 0.000 0.195 24 Q C 1.847 177.842 176.000 -0.009 0.000 0.963 24 Q CA 1.444 57.241 55.803 -0.010 0.000 0.834 24 Q CB -0.277 28.455 28.738 -0.010 0.000 0.906 24 Q HN 0.431 nan 8.270 nan 0.000 0.452 25 A N 0.261 123.074 122.820 -0.012 0.000 1.978 25 A HA -0.137 4.412 4.320 0.382 0.000 0.220 25 A C 1.851 179.428 177.584 -0.012 0.000 1.170 25 A CA 1.009 53.039 52.037 -0.012 0.000 0.636 25 A CB -0.711 18.278 19.000 -0.018 0.000 0.810 25 A HN 0.374 nan 8.150 nan 0.000 0.448 26 L N -0.334 120.882 121.223 -0.011 0.000 2.549 26 L HA -0.143 4.426 4.340 0.382 0.000 0.229 26 L C 2.336 179.205 176.870 -0.002 0.000 1.158 26 L CA 0.396 55.232 54.840 -0.007 0.000 0.842 26 L CB -0.184 41.875 42.059 -0.001 0.000 0.952 26 L HN 0.431 nan 8.230 nan 0.000 0.452 27 Q N -0.820 118.979 119.800 -0.002 0.000 2.187 27 Q HA -0.051 4.518 4.340 0.382 0.000 0.199 27 Q C 2.130 178.131 176.000 0.000 0.000 0.957 27 Q CA 1.504 57.307 55.803 0.000 0.000 0.857 27 Q CB 0.117 28.855 28.738 -0.000 0.000 0.929 27 Q HN 0.554 nan 8.270 nan 0.000 0.453 28 S N -1.103 114.595 115.700 -0.002 0.000 2.559 28 S HA 0.160 4.859 4.470 0.382 0.000 0.226 28 S C -0.185 174.413 174.600 -0.003 0.000 1.000 28 S CA -0.275 57.924 58.200 -0.001 0.000 0.948 28 S CB 0.574 63.773 63.200 -0.000 0.000 0.870 28 S HN 0.059 nan 8.310 nan 0.000 0.497 29 D N 1.356 121.751 120.400 -0.008 0.000 2.351 29 D HA 0.208 5.077 4.640 0.382 0.000 0.235 29 D C 0.881 177.167 176.300 -0.022 0.000 1.331 29 D CA 0.057 54.048 54.000 -0.015 0.000 0.959 29 D CB 1.041 41.830 40.800 -0.018 0.000 1.432 29 D HN 0.057 nan 8.370 nan 0.000 0.544 30 T N 0.420 114.964 114.554 -0.016 0.000 2.929 30 T HA -0.160 4.419 4.350 0.382 0.000 0.271 30 T C 1.748 176.417 174.700 -0.052 0.000 1.085 30 T CA 0.740 62.831 62.100 -0.015 0.000 1.125 30 T CB 0.079 68.949 68.868 0.003 0.000 0.874 30 T HN 0.339 nan 8.240 nan 0.000 0.494 31 R N 0.297 120.757 120.500 -0.067 0.000 2.148 31 R HA 0.081 4.650 4.340 0.382 0.000 0.223 31 R C 2.310 178.518 176.300 -0.153 0.000 1.088 31 R CA 0.580 56.609 56.100 -0.118 0.000 0.985 31 R CB -0.461 29.791 30.300 -0.081 0.000 0.880 31 R HN 0.356 nan 8.270 nan 0.000 0.451 32 I N 1.106 121.615 120.570 -0.102 0.000 2.300 32 I HA -0.184 4.215 4.170 0.382 0.000 0.252 32 I C 1.884 177.926 176.117 -0.124 0.000 1.119 32 I CA 1.705 62.945 61.300 -0.099 0.000 1.384 32 I CB -0.644 37.320 38.000 -0.061 0.000 1.062 32 I HN 0.282 nan 8.210 nan 0.000 0.426 33 G N -0.269 108.447 108.800 -0.140 0.000 2.421 33 G HA2 -0.238 3.951 3.960 0.382 0.000 0.216 33 G HA3 -0.238 3.951 3.960 0.382 0.000 0.216 33 G C 1.702 176.452 174.900 -0.251 0.000 1.171 33 G CA 0.715 45.743 45.100 -0.121 0.000 0.775 33 G HN 0.593 nan 8.290 nan 0.000 0.543 34 A N 0.320 122.771 122.820 -0.615 0.000 2.014 34 A HA 0.180 4.729 4.320 0.382 0.000 0.218 34 A C 2.635 180.066 177.584 -0.255 0.000 1.163 34 A CA 1.922 53.519 52.037 -0.733 0.000 0.652 34 A CB -0.275 18.089 19.000 -1.059 0.000 0.808 34 A HN 0.292 nan 8.150 nan 0.000 0.449 35 S N -0.080 115.498 115.700 -0.204 0.000 2.387 35 S HA -0.021 4.679 4.470 0.382 0.000 0.226 35 S C 1.792 176.319 174.600 -0.121 0.000 1.026 35 S CA 1.181 59.298 58.200 -0.139 0.000 0.972 35 S CB -0.349 62.772 63.200 -0.131 0.000 0.814 35 S HN 0.532 nan 8.310 nan 0.000 0.477 36 L N 1.061 122.225 121.223 -0.099 0.000 2.027 36 L HA -0.004 4.565 4.340 0.382 0.000 0.206 36 L C 2.342 179.222 176.870 0.017 0.000 1.074 36 L CA 1.051 55.849 54.840 -0.071 0.000 0.745 36 L CB -0.445 41.581 42.059 -0.056 0.000 0.898 36 L HN 0.292 nan 8.230 nan 0.000 0.433 37 I N -0.119 120.501 120.570 0.083 0.000 2.286 37 I HA -0.337 4.062 4.170 0.382 0.000 0.248 37 I C 2.860 179.102 176.117 0.208 0.000 1.115 37 I CA 1.292 62.717 61.300 0.208 0.000 1.392 37 I CB -0.085 38.103 38.000 0.313 0.000 1.065 37 I HN 0.256 nan 8.210 nan 0.000 0.418 38 R N 0.675 121.242 120.500 0.111 0.000 2.096 38 R HA -0.160 4.409 4.340 0.382 0.000 0.235 38 R C 2.296 178.583 176.300 -0.021 0.000 1.127 38 R CA 1.427 57.570 56.100 0.071 0.000 0.968 38 R CB -0.228 30.043 30.300 -0.048 0.000 0.861 38 R HN 0.419 nan 8.270 nan 0.000 0.440 39 L N -0.504 120.699 121.223 -0.033 0.000 2.083 39 L HA -0.214 4.355 4.340 0.382 0.000 0.209 39 L C 2.587 179.527 176.870 0.117 0.000 1.083 39 L CA 1.517 56.343 54.840 -0.023 0.000 0.752 39 L CB -0.621 41.361 42.059 -0.129 0.000 0.899 39 L HN 0.342 nan 8.230 nan 0.000 0.433 40 H N -0.230 118.875 119.070 0.059 0.000 2.389 40 H HA -0.229 4.547 4.556 0.367 0.000 0.299 40 H C 1.894 177.328 175.328 0.175 0.000 1.081 40 H CA 1.483 57.594 56.048 0.106 0.000 1.345 40 H CB -0.186 29.645 29.762 0.116 0.000 1.393 40 H HN 0.277 nan 8.280 nan 0.000 0.520 41 F N 0.792 120.729 119.950 -0.021 0.000 2.075 41 F HA -0.170 4.587 4.527 0.382 0.000 0.297 41 F C 2.198 178.038 175.800 0.066 0.000 1.113 41 F CA 2.199 60.156 58.000 -0.071 0.000 1.218 41 F CB -1.122 37.819 39.000 -0.098 0.000 0.984 41 F HN 0.343 nan 8.300 nan 0.000 0.472 42 H N -1.459 117.365 119.070 -0.411 0.000 2.521 42 H HA -0.127 4.683 4.556 0.423 0.000 0.286 42 H C 1.557 176.788 175.328 -0.162 0.000 1.034 42 H CA 0.792 56.575 56.048 -0.442 0.000 1.278 42 H CB -0.002 29.619 29.762 -0.235 0.000 1.386 42 H HN 0.379 nan 8.280 nan 0.000 0.567 43 D N -0.074 120.369 120.400 0.072 0.000 2.149 43 D HA -0.092 4.777 4.640 0.382 0.000 0.206 43 D C 2.040 178.372 176.300 0.054 0.000 0.967 43 D CA 0.700 54.750 54.000 0.084 0.000 0.848 43 D CB -0.302 40.583 40.800 0.141 0.000 0.998 43 D HN 0.219 nan 8.370 nan 0.000 0.474 44 c N -0.222 118.403 118.600 0.042 0.000 2.432 44 c HA 0.043 4.842 4.570 0.382 0.000 0.280 44 c C 2.214 176.309 174.090 0.009 0.000 1.353 44 c CA 0.012 56.349 56.329 0.014 0.000 1.766 44 c CB -1.455 41.031 42.510 -0.040 0.000 1.924 44 c HN 0.292 nan 8.230 nan 0.000 0.509 45 F N 0.506 120.345 119.950 -0.186 0.000 2.748 45 F HA 0.131 4.898 4.527 0.400 0.000 0.299 45 F C 0.796 176.502 175.800 -0.157 0.000 1.154 45 F CA 0.771 58.648 58.000 -0.205 0.000 1.446 45 F CB 0.038 38.852 39.000 -0.311 0.000 1.112 45 F HN -0.064 nan 8.300 nan 0.000 0.584 46 V N 0.270 120.189 119.914 0.008 0.000 2.409 46 V HA 0.247 4.596 4.120 0.382 0.000 0.290 46 V C -0.191 175.890 176.094 -0.022 0.000 1.017 46 V CA -1.165 61.125 62.300 -0.018 0.000 0.841 46 V CB 1.151 32.963 31.823 -0.018 0.000 1.003 46 V HN 0.243 nan 8.190 nan 0.000 0.426 47 N N 3.564 122.242 118.700 -0.037 0.000 2.714 47 N HA -0.165 4.805 4.740 0.382 0.000 0.250 47 N C 0.530 176.020 175.510 -0.033 0.000 1.117 47 N CA 1.875 54.906 53.050 -0.031 0.000 0.719 47 N CB -0.894 37.585 38.487 -0.013 0.000 1.081 47 N HN 1.707 nan 8.380 nan 0.000 0.557 48 G N -1.575 107.193 108.800 -0.053 0.000 0.000 48 G HA2 -0.293 3.896 3.960 0.382 0.000 0.000 48 G HA3 -0.293 3.896 3.960 0.382 0.000 0.000 48 G C 0.082 174.975 174.900 -0.012 0.000 0.000 48 G CA -0.337 44.732 45.100 -0.051 0.000 0.000 48 G HN 0.736 nan 8.290 nan 0.000 0.000 49 c N 1.255 119.857 118.600 0.004 0.000 2.365 49 c HA 0.467 5.266 4.570 0.382 0.000 0.412 49 c C 0.977 175.099 174.090 0.053 0.000 1.023 49 c CA 0.141 56.505 56.329 0.057 0.000 1.287 49 c CB -1.276 41.296 42.510 0.103 0.000 1.675 49 c HN 0.744 nan 8.230 nan 0.000 0.520 50 D N 0.633 121.062 120.400 0.048 0.000 2.479 50 D HA 0.248 5.117 4.640 0.382 0.000 0.218 50 D C 1.181 177.513 176.300 0.053 0.000 1.177 50 D CA 0.347 54.371 54.000 0.040 0.000 0.830 50 D CB -0.145 40.668 40.800 0.023 0.000 1.014 50 D HN 0.563 nan 8.370 nan 0.000 0.503 51 A N 0.771 123.635 122.820 0.075 0.000 2.847 51 A HA -0.282 4.268 4.320 0.382 0.000 0.263 51 A C 1.813 179.444 177.584 0.078 0.000 1.391 51 A CA 1.374 53.461 52.037 0.083 0.000 0.866 51 A CB -2.596 16.447 19.000 0.072 0.000 1.057 51 A HN 0.700 nan 8.150 nan 0.000 0.673 52 S N -0.723 115.017 115.700 0.066 0.000 2.447 52 S HA -0.006 4.693 4.470 0.382 0.000 0.233 52 S C 1.673 176.315 174.600 0.071 0.000 1.006 52 S CA 1.089 59.322 58.200 0.055 0.000 0.957 52 S CB -0.481 62.741 63.200 0.036 0.000 0.773 52 S HN 1.264 nan 8.310 nan 0.000 0.507 53 I N 0.722 121.352 120.570 0.100 0.000 2.756 53 I HA 0.012 4.411 4.170 0.382 0.000 0.262 53 I C 1.629 177.873 176.117 0.211 0.000 1.225 53 I CA 0.895 62.282 61.300 0.144 0.000 1.472 53 I CB -0.034 38.069 38.000 0.173 0.000 1.094 53 I HN 0.321 nan 8.210 nan 0.000 0.454 54 L N 0.417 121.753 121.223 0.188 0.000 2.341 54 L HA 0.069 4.638 4.340 0.382 0.000 0.214 54 L C 0.939 177.867 176.870 0.098 0.000 1.115 54 L CA 0.011 54.981 54.840 0.218 0.000 0.820 54 L CB -0.277 41.893 42.059 0.185 0.000 0.944 54 L HN 0.117 nan 8.230 nan 0.000 0.452 55 L N 0.750 122.009 121.223 0.060 0.000 2.485 55 L HA 0.013 4.582 4.340 0.382 0.000 0.275 55 L C -0.016 176.843 176.870 -0.017 0.000 1.207 55 L CA 0.205 55.057 54.840 0.021 0.000 0.855 55 L CB 0.217 42.288 42.059 0.020 0.000 1.114 55 L HN 0.070 nan 8.230 nan 0.000 0.485 56 D N 1.102 121.483 120.400 -0.032 0.000 2.387 56 D HA 0.181 5.051 4.640 0.382 0.000 0.255 56 D C -0.516 175.760 176.300 -0.040 0.000 1.081 56 D CA -0.472 53.493 54.000 -0.059 0.000 0.994 56 D CB 1.029 41.790 40.800 -0.064 0.000 1.127 56 D HN 0.388 nan 8.370 nan 0.000 0.513 57 D N 0.364 120.737 120.400 -0.046 0.000 2.424 57 D HA 0.161 5.030 4.640 0.382 0.000 0.244 57 D C 0.513 176.799 176.300 -0.024 0.000 1.134 57 D CA 0.649 54.630 54.000 -0.031 0.000 0.881 57 D CB 0.928 41.708 40.800 -0.032 0.000 1.191 57 D HN 0.356 nan 8.370 nan 0.000 0.445 58 T N -2.468 112.076 114.554 -0.016 0.000 2.778 58 T HA 0.472 5.051 4.350 0.382 0.000 0.293 58 T C 1.360 176.054 174.700 -0.010 0.000 1.144 58 T CA -0.449 61.643 62.100 -0.012 0.000 1.010 58 T CB 1.244 70.106 68.868 -0.009 0.000 1.325 58 T HN 0.204 nan 8.240 nan 0.000 0.515 59 G N 0.770 109.566 108.800 -0.008 0.000 2.505 59 G HA2 -0.229 3.960 3.960 0.382 0.000 0.220 59 G HA3 -0.229 3.960 3.960 0.382 0.000 0.220 59 G C 1.602 176.499 174.900 -0.005 0.000 1.145 59 G CA 1.700 46.797 45.100 -0.006 0.000 0.761 59 G HN 1.223 nan 8.290 nan 0.000 0.571 60 S N -0.739 114.958 115.700 -0.004 0.000 2.483 60 S HA 0.328 5.027 4.470 0.382 0.000 0.221 60 S C 0.940 175.538 174.600 -0.004 0.000 1.030 60 S CA -0.447 57.751 58.200 -0.003 0.000 0.925 60 S CB 0.138 63.337 63.200 -0.001 0.000 0.795 60 S HN 0.207 nan 8.310 nan 0.000 0.511 61 I N 2.336 122.903 120.570 -0.005 0.000 2.371 61 I HA 0.300 4.699 4.170 0.382 0.000 0.290 61 I C -0.091 176.021 176.117 -0.009 0.000 1.028 61 I CA -0.301 60.996 61.300 -0.005 0.000 1.345 61 I CB 1.270 39.268 38.000 -0.004 0.000 1.407 61 I HN 0.178 nan 8.210 nan 0.000 0.501 62 Q N 4.910 124.705 119.800 -0.008 0.000 2.569 62 Q HA 0.156 4.725 4.340 0.382 0.000 0.226 62 Q C -0.013 175.980 176.000 -0.012 0.000 1.136 62 Q CA -0.137 55.660 55.803 -0.010 0.000 0.947 62 Q CB 0.819 29.553 28.738 -0.007 0.000 1.218 62 Q HN 0.688 nan 8.270 nan 0.000 0.547 63 S N 2.297 117.986 115.700 -0.019 0.000 2.642 63 S HA -0.123 4.577 4.470 0.382 0.000 0.308 63 S C 0.949 175.539 174.600 -0.017 0.000 1.255 63 S CA 0.317 58.503 58.200 -0.024 0.000 1.057 63 S CB 0.519 63.690 63.200 -0.048 0.000 0.785 63 S HN 0.775 nan 8.310 nan 0.000 0.500 64 E N 3.336 123.535 120.200 -0.003 0.000 2.268 64 E HA -0.109 4.470 4.350 0.382 0.000 0.195 64 E C 1.506 178.113 176.600 0.013 0.000 0.995 64 E CA 0.819 57.223 56.400 0.007 0.000 0.836 64 E CB 0.030 29.745 29.700 0.025 0.000 0.763 64 E HN 0.673 nan 8.360 nan 0.000 0.491 65 K N 0.617 121.015 120.400 -0.002 0.000 2.589 65 K HA -0.099 4.450 4.320 0.382 0.000 0.195 65 K C 0.917 177.511 176.600 -0.010 0.000 1.042 65 K CA 0.529 56.807 56.287 -0.015 0.000 0.940 65 K CB 0.014 32.414 32.500 -0.165 0.000 0.776 65 K HN 0.108 nan 8.250 nan 0.000 0.487 66 N N 0.062 118.756 118.700 -0.011 0.000 2.220 66 N HA 0.060 5.029 4.740 0.382 0.000 0.195 66 N C 0.067 175.575 175.510 -0.002 0.000 1.123 66 N CA 0.036 53.081 53.050 -0.008 0.000 0.874 66 N CB 0.620 39.097 38.487 -0.016 0.000 0.995 66 N HN 0.065 nan 8.380 nan 0.000 0.498 67 A N 0.333 123.150 122.820 -0.005 0.000 2.448 67 A HA 0.448 4.997 4.320 0.382 0.000 0.239 67 A C 1.670 179.250 177.584 -0.007 0.000 1.080 67 A CA 0.371 52.400 52.037 -0.014 0.000 0.779 67 A CB -0.091 18.887 19.000 -0.038 0.000 1.026 67 A HN 0.224 nan 8.150 nan 0.000 0.499 68 G N 1.086 109.883 108.800 -0.005 0.000 2.556 68 G HA2 -0.220 3.969 3.960 0.382 0.000 0.220 68 G HA3 -0.220 3.969 3.960 0.382 0.000 0.220 68 G C -0.536 174.374 174.900 0.018 0.000 1.156 68 G CA 1.638 46.743 45.100 0.009 0.000 0.766 68 G HN 0.639 nan 8.290 nan 0.000 0.583 69 P HA -0.054 nan 4.420 nan 0.000 0.216 69 P C 1.641 178.998 177.300 0.095 0.000 1.150 69 P CA 1.078 64.177 63.100 -0.002 0.000 0.837 69 P CB 0.054 31.613 31.700 -0.234 0.000 0.786 70 N N -0.894 117.846 118.700 0.067 0.000 2.305 70 N HA -0.023 4.946 4.740 0.382 0.000 0.179 70 N C 0.522 176.106 175.510 0.123 0.000 1.019 70 N CA 0.230 53.370 53.050 0.150 0.000 0.869 70 N CB -0.725 37.849 38.487 0.146 0.000 1.000 70 N HN -0.004 nan 8.380 nan 0.000 0.431 71 V N 3.089 123.046 119.914 0.070 0.000 2.509 71 V HA -0.084 4.265 4.120 0.382 0.000 0.297 71 V C -0.131 175.999 176.094 0.059 0.000 1.014 71 V CA 0.444 62.774 62.300 0.051 0.000 1.127 71 V CB -1.252 30.587 31.823 0.026 0.000 0.925 71 V HN 0.548 nan 8.190 nan 0.000 0.480 72 N N 3.796 122.531 118.700 0.059 0.000 2.735 72 N HA -0.189 4.780 4.740 0.382 0.000 0.248 72 N C 0.654 176.208 175.510 0.073 0.000 1.083 72 N CA 0.970 54.054 53.050 0.056 0.000 0.703 72 N CB -1.095 37.415 38.487 0.038 0.000 1.005 72 N HN 0.816 nan 8.380 nan 0.000 0.550 73 S N -1.735 114.026 115.700 0.102 0.000 3.916 73 S HA 0.476 5.175 4.470 0.382 0.000 0.231 73 S C 0.156 174.834 174.600 0.130 0.000 1.161 73 S CA 0.361 58.628 58.200 0.110 0.000 0.938 73 S CB 0.039 63.316 63.200 0.129 0.000 1.170 73 S HN 0.490 nan 8.310 nan 0.000 0.508 74 A N 3.226 126.162 122.820 0.193 0.000 2.498 74 A HA 0.608 5.157 4.320 0.382 0.000 0.239 74 A C 0.323 178.072 177.584 0.275 0.000 1.068 74 A CA -0.002 52.172 52.037 0.228 0.000 0.766 74 A CB -0.088 19.152 19.000 0.400 0.000 1.003 74 A HN 0.735 nan 8.150 nan 0.000 0.497 75 R N 0.383 120.918 120.500 0.059 0.000 2.766 75 R HA 0.708 5.277 4.340 0.382 0.000 0.270 75 R C 0.415 176.572 176.300 -0.238 0.000 1.035 75 R CA -0.405 55.729 56.100 0.056 0.000 0.911 75 R CB 0.520 30.854 30.300 0.057 0.000 1.243 75 R HN 2.035 nan 8.270 nan 0.000 0.460 76 G N -0.234 108.515 108.800 -0.085 0.000 2.157 76 G HA2 -0.267 3.922 3.960 0.382 0.000 0.239 76 G HA3 -0.267 3.922 3.960 0.382 0.000 0.239 76 G C 0.192 175.006 174.900 -0.144 0.000 0.982 76 G CA 0.287 45.306 45.100 -0.137 0.000 0.650 76 G HN 0.472 nan 8.290 nan 0.000 0.527 77 F N 2.177 122.133 119.950 0.011 0.000 2.202 77 F HA -0.089 4.680 4.527 0.403 0.000 0.301 77 F C 2.638 178.442 175.800 0.007 0.000 1.082 77 F CA 1.683 59.691 58.000 0.013 0.000 1.313 77 F CB -0.359 38.651 39.000 0.016 0.000 1.024 77 F HN 0.465 nan 8.300 nan 0.000 0.495 78 N N 0.911 119.724 118.700 0.188 0.000 2.166 78 N HA -0.139 4.830 4.740 0.382 0.000 0.186 78 N C 1.734 177.277 175.510 0.055 0.000 1.019 78 N CA 1.733 54.844 53.050 0.102 0.000 0.856 78 N CB -0.980 37.554 38.487 0.077 0.000 0.993 78 N HN 0.263 nan 8.380 nan 0.000 0.426 79 V N 1.170 121.101 119.914 0.029 0.000 2.427 79 V HA -0.125 4.224 4.120 0.382 0.000 0.248 79 V C 2.755 178.847 176.094 -0.003 0.000 1.051 79 V CA 0.852 63.152 62.300 0.001 0.000 1.048 79 V CB -0.424 31.385 31.823 -0.023 0.000 0.666 79 V HN 0.095 nan 8.190 nan 0.000 0.456 80 V N 0.447 120.358 119.914 -0.004 0.000 2.392 80 V HA -0.289 4.060 4.120 0.382 0.000 0.249 80 V C 2.295 178.400 176.094 0.019 0.000 1.059 80 V CA 2.288 64.587 62.300 -0.001 0.000 1.051 80 V CB -0.650 31.178 31.823 0.008 0.000 0.658 80 V HN 0.593 nan 8.190 nan 0.000 0.455 81 D N -0.064 120.360 120.400 0.040 0.000 2.144 81 D HA -0.120 4.749 4.640 0.382 0.000 0.200 81 D C 2.029 178.338 176.300 0.014 0.000 0.978 81 D CA 1.037 55.057 54.000 0.033 0.000 0.833 81 D CB -0.423 40.404 40.800 0.045 0.000 0.961 81 D HN 0.445 nan 8.370 nan 0.000 0.470 82 N N 0.864 119.570 118.700 0.010 0.000 2.166 82 N HA -0.095 4.874 4.740 0.382 0.000 0.186 82 N C 2.162 177.667 175.510 -0.009 0.000 1.019 82 N CA 0.481 53.532 53.050 0.000 0.000 0.856 82 N CB -0.126 38.360 38.487 -0.001 0.000 0.993 82 N HN 0.306 nan 8.380 nan 0.000 0.426 83 I N 1.065 121.628 120.570 -0.012 0.000 2.163 83 I HA -0.242 4.157 4.170 0.382 0.000 0.240 83 I C 2.433 178.537 176.117 -0.023 0.000 1.081 83 I CA 1.046 62.333 61.300 -0.022 0.000 1.353 83 I CB -0.168 37.816 38.000 -0.027 0.000 1.054 83 I HN 0.022 nan 8.210 nan 0.000 0.407 84 K N 0.996 121.387 120.400 -0.015 0.000 2.103 84 K HA -0.163 4.386 4.320 0.382 0.000 0.207 84 K C 1.966 178.555 176.600 -0.020 0.000 1.048 84 K CA 2.004 58.281 56.287 -0.017 0.000 0.930 84 K CB -0.558 31.941 32.500 -0.001 0.000 0.716 84 K HN 0.183 nan 8.250 nan 0.000 0.444 85 T N 0.285 114.831 114.554 -0.013 0.000 2.708 85 T HA -0.099 4.480 4.350 0.382 0.000 0.266 85 T C 1.782 176.469 174.700 -0.020 0.000 1.037 85 T CA 1.482 63.574 62.100 -0.013 0.000 1.146 85 T CB -0.568 68.296 68.868 -0.007 0.000 0.865 85 T HN 0.399 nan 8.240 nan 0.000 0.435 86 A N 1.280 124.087 122.820 -0.022 0.000 1.892 86 A HA -0.070 4.479 4.320 0.382 0.000 0.218 86 A C 2.320 179.883 177.584 -0.035 0.000 1.188 86 A CA 1.457 53.479 52.037 -0.026 0.000 0.631 86 A CB -1.026 17.958 19.000 -0.026 0.000 0.822 86 A HN 0.481 nan 8.150 nan 0.000 0.447 87 L N -0.760 120.437 121.223 -0.043 0.000 2.131 87 L HA -0.164 4.405 4.340 0.382 0.000 0.210 87 L C 2.516 179.349 176.870 -0.062 0.000 1.092 87 L CA 1.170 55.973 54.840 -0.062 0.000 0.759 87 L CB -0.401 41.611 42.059 -0.078 0.000 0.903 87 L HN 0.347 nan 8.230 nan 0.000 0.435 88 E N -0.155 120.018 120.200 -0.046 0.000 2.274 88 E HA -0.111 4.468 4.350 0.382 0.000 0.194 88 E C 1.750 178.331 176.600 -0.033 0.000 0.996 88 E CA 0.599 56.975 56.400 -0.039 0.000 0.840 88 E CB -0.124 29.560 29.700 -0.027 0.000 0.772 88 E HN 0.542 nan 8.360 nan 0.000 0.491 89 N N 0.451 119.133 118.700 -0.030 0.000 2.305 89 N HA -0.019 4.950 4.740 0.382 0.000 0.179 89 N C 1.716 177.209 175.510 -0.028 0.000 1.019 89 N CA 1.194 54.229 53.050 -0.025 0.000 0.869 89 N CB -0.222 38.253 38.487 -0.020 0.000 1.000 89 N HN 0.088 nan 8.380 nan 0.000 0.431 90 A N 0.169 122.968 122.820 -0.034 0.000 1.929 90 A HA 0.039 4.588 4.320 0.382 0.000 0.216 90 A C 0.740 178.299 177.584 -0.042 0.000 1.176 90 A CA 0.690 52.706 52.037 -0.035 0.000 0.628 90 A CB -0.012 18.966 19.000 -0.037 0.000 0.816 90 A HN 0.386 nan 8.150 nan 0.000 0.444 91 c N -0.012 118.555 118.600 -0.055 0.000 3.287 91 c HA 0.410 5.209 4.570 0.382 0.000 0.260 91 c C -2.911 171.138 174.090 -0.068 0.000 1.133 91 c CA -1.629 54.659 56.329 -0.068 0.000 1.402 91 c CB 0.260 42.708 42.510 -0.103 0.000 1.832 91 c HN 0.246 nan 8.230 nan 0.000 0.509 92 P HA 0.149 nan 4.420 nan 0.000 0.261 92 P C 1.164 178.443 177.300 -0.036 0.000 1.183 92 P CA 1.712 64.791 63.100 -0.036 0.000 0.761 92 P CB 0.340 32.025 31.700 -0.025 0.000 0.785 93 G N 2.153 110.935 108.800 -0.031 0.000 2.280 93 G HA2 -0.324 3.865 3.960 0.382 0.000 0.282 93 G HA3 -0.324 3.865 3.960 0.382 0.000 0.282 93 G C 0.892 175.777 174.900 -0.025 0.000 1.000 93 G CA 0.551 45.639 45.100 -0.020 0.000 0.751 93 G HN 0.419 nan 8.290 nan 0.000 0.515 94 V N -0.650 119.222 119.914 -0.070 0.000 2.403 94 V HA 0.076 4.425 4.120 0.382 0.000 0.239 94 V C 1.740 177.696 176.094 -0.229 0.000 1.041 94 V CA 1.272 63.504 62.300 -0.113 0.000 1.051 94 V CB 0.057 31.778 31.823 -0.170 0.000 0.704 94 V HN 0.250 nan 8.190 nan 0.000 0.472 95 V N 2.413 122.115 119.914 -0.354 0.000 2.488 95 V HA 0.343 4.692 4.120 0.382 0.000 0.277 95 V C 0.485 176.523 176.094 -0.093 0.000 1.046 95 V CA -0.248 61.788 62.300 -0.440 0.000 0.986 95 V CB 0.871 32.452 31.823 -0.404 0.000 0.989 95 V HN 0.552 nan 8.190 nan 0.000 0.475 96 S N 3.257 119.001 115.700 0.072 0.000 2.617 96 S HA 0.124 4.823 4.470 0.382 0.000 0.269 96 S C 1.063 175.700 174.600 0.060 0.000 1.292 96 S CA -0.511 57.743 58.200 0.091 0.000 1.010 96 S CB 1.089 64.371 63.200 0.137 0.000 0.944 96 S HN 0.727 nan 8.310 nan 0.000 0.536 97 c N 1.737 120.365 118.600 0.048 0.000 2.432 97 c HA -0.005 4.794 4.570 0.382 0.000 0.280 97 c C 3.019 177.136 174.090 0.045 0.000 1.353 97 c CA 0.828 57.181 56.329 0.040 0.000 1.766 97 c CB -1.799 40.739 42.510 0.047 0.000 1.924 97 c HN 0.977 nan 8.230 nan 0.000 0.509 98 S N 1.308 117.041 115.700 0.055 0.000 2.348 98 S HA -0.174 4.525 4.470 0.382 0.000 0.221 98 S C 1.465 176.088 174.600 0.037 0.000 1.033 98 S CA 1.609 59.843 58.200 0.057 0.000 1.010 98 S CB -0.409 62.821 63.200 0.051 0.000 0.891 98 S HN 0.593 nan 8.310 nan 0.000 0.442 99 D N 1.015 121.450 120.400 0.058 0.000 2.178 99 D HA -0.047 4.822 4.640 0.382 0.000 0.201 99 D C 1.984 178.298 176.300 0.023 0.000 0.980 99 D CA 0.506 54.546 54.000 0.067 0.000 0.842 99 D CB -0.497 40.435 40.800 0.221 0.000 0.948 99 D HN 0.156 nan 8.370 nan 0.000 0.472 100 V N 0.912 120.837 119.914 0.019 0.000 2.287 100 V HA -0.232 4.117 4.120 0.382 0.000 0.248 100 V C 2.564 178.619 176.094 -0.065 0.000 1.053 100 V CA 1.248 63.538 62.300 -0.017 0.000 1.027 100 V CB -0.394 31.424 31.823 -0.010 0.000 0.646 100 V HN 0.236 nan 8.190 nan 0.000 0.447 101 L N -0.309 120.866 121.223 -0.080 0.000 2.201 101 L HA -0.084 4.486 4.340 0.382 0.000 0.212 101 L C 2.622 179.237 176.870 -0.424 0.000 1.105 101 L CA 1.227 55.979 54.840 -0.147 0.000 0.775 101 L CB -0.688 41.351 42.059 -0.033 0.000 0.913 101 L HN 0.361 nan 8.230 nan 0.000 0.440 102 A N 0.045 122.589 122.820 -0.461 0.000 1.929 102 A HA -0.094 4.455 4.320 0.382 0.000 0.216 102 A C 2.224 179.668 177.584 -0.234 0.000 1.176 102 A CA 1.103 52.806 52.037 -0.556 0.000 0.628 102 A CB -0.465 18.416 19.000 -0.199 0.000 0.816 102 A HN 0.328 nan 8.150 nan 0.000 0.444 103 L N -0.861 120.275 121.223 -0.145 0.000 2.109 103 L HA -0.113 4.456 4.340 0.382 0.000 0.207 103 L C 3.039 179.828 176.870 -0.134 0.000 1.086 103 L CA 0.881 55.653 54.840 -0.113 0.000 0.760 103 L CB -0.390 41.635 42.059 -0.058 0.000 0.910 103 L HN 0.425 nan 8.230 nan 0.000 0.437 104 A N -0.849 121.900 122.820 -0.118 0.000 1.930 104 A HA -0.174 4.375 4.320 0.382 0.000 0.217 104 A C 2.496 180.038 177.584 -0.069 0.000 1.175 104 A CA 1.908 53.891 52.037 -0.090 0.000 0.627 104 A CB -0.539 18.417 19.000 -0.073 0.000 0.815 104 A HN 0.339 nan 8.150 nan 0.000 0.443 105 S N -0.543 115.127 115.700 -0.050 0.000 2.370 105 S HA -0.172 4.527 4.470 0.382 0.000 0.226 105 S C 2.052 176.681 174.600 0.049 0.000 1.033 105 S CA 1.367 59.622 58.200 0.091 0.000 1.011 105 S CB -0.282 63.062 63.200 0.239 0.000 0.852 105 S HN 0.662 nan 8.310 nan 0.000 0.457 106 E N 1.608 121.713 120.200 -0.159 0.000 2.051 106 E HA -0.109 4.470 4.350 0.382 0.000 0.192 106 E C 2.226 178.524 176.600 -0.504 0.000 0.991 106 E CA 1.271 57.247 56.400 -0.708 0.000 0.799 106 E CB -0.362 28.765 29.700 -0.955 0.000 0.748 106 E HN 0.403 nan 8.360 nan 0.000 0.449 107 A N 0.611 123.250 122.820 -0.301 0.000 1.908 107 A HA -0.158 4.391 4.320 0.382 0.000 0.218 107 A C 2.525 180.028 177.584 -0.135 0.000 1.181 107 A CA 2.016 53.931 52.037 -0.205 0.000 0.627 107 A CB -0.616 18.300 19.000 -0.140 0.000 0.818 107 A HN 0.304 nan 8.150 nan 0.000 0.445 108 S N -0.510 115.144 115.700 -0.077 0.000 2.348 108 S HA -0.131 4.568 4.470 0.382 0.000 0.221 108 S C 1.917 176.535 174.600 0.031 0.000 1.033 108 S CA 1.428 59.636 58.200 0.014 0.000 1.010 108 S CB -0.553 62.691 63.200 0.073 0.000 0.891 108 S HN 0.337 nan 8.310 nan 0.000 0.442 109 V N 1.324 121.198 119.914 -0.068 0.000 2.332 109 V HA -0.179 4.170 4.120 0.382 0.000 0.248 109 V C 2.592 178.480 176.094 -0.344 0.000 1.055 109 V CA 1.986 64.076 62.300 -0.350 0.000 1.038 109 V CB -0.856 30.706 31.823 -0.434 0.000 0.651 109 V HN 0.520 nan 8.190 nan 0.000 0.450 110 S N -0.196 115.331 115.700 -0.288 0.000 2.354 110 S HA -0.191 4.508 4.470 0.382 0.000 0.219 110 S C 1.921 176.453 174.600 -0.113 0.000 1.035 110 S CA 2.029 60.094 58.200 -0.226 0.000 1.037 110 S CB -0.416 62.636 63.200 -0.246 0.000 0.956 110 S HN 0.502 nan 8.310 nan 0.000 0.428 111 L N 1.117 122.296 121.223 -0.073 0.000 2.187 111 L HA -0.087 4.482 4.340 0.382 0.000 0.213 111 L C 2.501 179.391 176.870 0.034 0.000 1.100 111 L CA 1.121 55.951 54.840 -0.016 0.000 0.765 111 L CB -0.593 41.462 42.059 -0.008 0.000 0.904 111 L HN 0.407 nan 8.230 nan 0.000 0.437 112 A N -0.289 122.569 122.820 0.064 0.000 2.252 112 A HA 0.301 4.850 4.320 0.382 0.000 0.207 112 A C 1.762 179.421 177.584 0.125 0.000 1.194 112 A CA 0.768 52.898 52.037 0.155 0.000 0.809 112 A CB -0.618 18.578 19.000 0.326 0.000 0.814 112 A HN 0.566 nan 8.150 nan 0.000 0.482 113 G N -2.268 106.571 108.800 0.065 0.000 2.175 113 G HA2 -0.075 4.114 3.960 0.382 0.000 0.244 113 G HA3 -0.075 4.114 3.960 0.382 0.000 0.244 113 G C 0.797 175.761 174.900 0.107 0.000 0.982 113 G CA 0.301 45.461 45.100 0.099 0.000 0.641 113 G HN 1.342 nan 8.290 nan 0.000 0.527 114 G N 0.358 109.111 108.800 -0.078 0.000 2.535 114 G HA2 0.701 4.890 3.960 0.382 0.000 0.282 114 G HA3 0.701 4.890 3.960 0.382 0.000 0.282 114 G C -1.449 173.184 174.900 -0.444 0.000 1.350 114 G CA -0.290 44.550 45.100 -0.434 0.000 1.039 114 G HN 0.333 nan 8.290 nan 0.000 0.509 115 P HA 0.256 nan 4.420 nan 0.000 0.274 115 P C -0.549 176.742 177.300 -0.014 0.000 1.256 115 P CA -0.148 62.842 63.100 -0.183 0.000 0.795 115 P CB 1.343 32.951 31.700 -0.153 0.000 1.038 116 S N -0.366 115.379 115.700 0.075 0.000 2.600 116 S HA 0.773 5.472 4.470 0.382 0.000 0.300 116 S C -1.203 173.515 174.600 0.195 0.000 1.087 116 S CA -0.331 57.824 58.200 -0.075 0.000 0.965 116 S CB 0.762 63.895 63.200 -0.112 0.000 1.089 116 S HN 0.656 nan 8.310 nan 0.000 0.496 117 W N -0.543 120.723 121.300 -0.057 0.000 3.248 117 W HA 0.530 5.401 4.660 0.352 0.000 0.311 117 W C -1.232 175.268 176.519 -0.032 0.000 1.258 117 W CA -0.886 56.434 57.345 -0.041 0.000 1.191 117 W CB -0.239 29.191 29.460 -0.051 0.000 1.389 117 W HN 0.369 nan 8.180 nan 0.000 0.561 118 T N 2.692 117.367 114.554 0.201 0.000 2.761 118 T HA 0.268 4.847 4.350 0.382 0.000 0.287 118 T C -0.006 174.796 174.700 0.171 0.000 0.931 118 T CA -0.033 62.129 62.100 0.104 0.000 1.164 118 T CB 0.001 68.922 68.868 0.088 0.000 0.876 118 T HN 0.376 nan 8.240 nan 0.000 0.534 119 V N 6.206 126.158 119.914 0.063 0.000 2.488 119 V HA 0.210 4.559 4.120 0.382 0.000 0.277 119 V C 0.590 176.724 176.094 0.067 0.000 1.046 119 V CA -0.629 61.731 62.300 0.100 0.000 0.986 119 V CB 0.595 32.406 31.823 -0.020 0.000 0.989 119 V HN 0.722 nan 8.190 nan 0.000 0.475 120 L N 6.681 127.950 121.223 0.076 0.000 2.313 120 L HA 0.451 5.020 4.340 0.382 0.000 0.282 120 L C -0.165 176.680 176.870 -0.042 0.000 1.092 120 L CA 0.024 54.871 54.840 0.012 0.000 0.831 120 L CB 0.560 42.623 42.059 0.007 0.000 1.159 120 L HN 0.474 nan 8.230 nan 0.000 0.442 121 L N 2.222 123.378 121.223 -0.111 0.000 2.304 121 L HA 0.763 5.332 4.340 0.382 0.000 0.268 121 L C 0.920 177.451 176.870 -0.566 0.000 1.010 121 L CA -0.501 54.193 54.840 -0.244 0.000 0.813 121 L CB 1.555 43.474 42.059 -0.234 0.000 1.315 121 L HN 0.784 nan 8.230 nan 0.000 0.445 122 G N 0.092 108.378 108.800 -0.856 0.000 2.198 122 G HA2 -0.141 4.048 3.960 0.382 0.000 0.156 122 G HA3 -0.141 4.048 3.960 0.382 0.000 0.156 122 G C 0.058 174.556 174.900 -0.671 0.000 1.012 122 G CA -0.697 43.511 45.100 -1.487 0.000 0.692 122 G HN 0.489 nan 8.290 nan 0.000 0.492 123 R N 0.420 120.726 120.500 -0.323 0.000 2.490 123 R HA 0.651 5.220 4.340 0.382 0.000 0.280 123 R C 0.432 176.697 176.300 -0.058 0.000 1.077 123 R CA -0.069 55.947 56.100 -0.140 0.000 1.065 123 R CB 0.760 31.028 30.300 -0.054 0.000 1.003 123 R HN 0.226 nan 8.270 nan 0.000 0.470 124 R N 0.825 121.309 120.500 -0.027 0.000 2.787 124 R HA 0.224 4.793 4.340 0.382 0.000 0.271 124 R C -0.853 175.463 176.300 0.027 0.000 0.993 124 R CA -0.956 55.156 56.100 0.021 0.000 0.993 124 R CB 1.197 31.511 30.300 0.022 0.000 1.155 124 R HN 0.505 nan 8.270 nan 0.000 0.486 125 D N 1.117 121.542 120.400 0.040 0.000 2.304 125 D HA 0.060 4.929 4.640 0.382 0.000 0.250 125 D C 0.213 176.531 176.300 0.031 0.000 1.107 125 D CA 0.033 54.056 54.000 0.038 0.000 0.885 125 D CB 1.319 42.145 40.800 0.043 0.000 1.192 125 D HN 0.479 nan 8.370 nan 0.000 0.436 126 S N 1.523 117.241 115.700 0.029 0.000 2.600 126 S HA 0.129 4.828 4.470 0.382 0.000 0.265 126 S C 0.821 175.434 174.600 0.021 0.000 1.325 126 S CA -0.625 57.588 58.200 0.022 0.000 1.002 126 S CB 0.881 64.093 63.200 0.021 0.000 0.921 126 S HN 0.346 nan 8.310 nan 0.000 0.554 127 L N 0.944 122.176 121.223 0.016 0.000 2.693 127 L HA 0.297 4.866 4.340 0.382 0.000 0.235 127 L C 0.689 177.566 176.870 0.012 0.000 1.127 127 L CA 0.391 55.240 54.840 0.014 0.000 0.914 127 L CB -1.269 40.797 42.059 0.012 0.000 1.193 127 L HN 1.093 nan 8.230 nan 0.000 0.502 128 T N -3.330 111.231 114.554 0.012 0.000 2.821 128 T HA 0.794 5.373 4.350 0.382 0.000 0.306 128 T C -0.518 174.189 174.700 0.011 0.000 1.313 128 T CA -0.561 61.544 62.100 0.009 0.000 1.012 128 T CB 2.702 71.574 68.868 0.006 0.000 1.298 128 T HN 0.011 nan 8.240 nan 0.000 0.502 129 A N 0.904 123.729 122.820 0.008 0.000 2.309 129 A HA 0.882 5.431 4.320 0.382 0.000 0.317 129 A C -0.401 177.185 177.584 0.004 0.000 1.134 129 A CA -0.827 51.216 52.037 0.009 0.000 0.866 129 A CB 1.122 20.127 19.000 0.009 0.000 1.329 129 A HN 0.804 nan 8.150 nan 0.000 0.477 130 N N 0.918 119.620 118.700 0.003 0.000 2.727 130 N HA 0.153 5.122 4.740 0.382 0.000 0.252 130 N C 0.168 175.674 175.510 -0.006 0.000 1.283 130 N CA -0.371 52.678 53.050 -0.002 0.000 0.782 130 N CB 0.742 39.227 38.487 -0.004 0.000 1.199 130 N HN 0.625 nan 8.380 nan 0.000 0.520 131 L N 1.961 123.181 121.223 -0.006 0.000 2.017 131 L HA -0.068 4.501 4.340 0.382 0.000 0.208 131 L C 1.932 178.797 176.870 -0.010 0.000 1.073 131 L CA 1.845 56.679 54.840 -0.009 0.000 0.745 131 L CB -0.124 41.930 42.059 -0.007 0.000 0.894 131 L HN 0.515 nan 8.230 nan 0.000 0.432 132 A N -0.082 122.735 122.820 -0.005 0.000 1.883 132 A HA -0.195 4.354 4.320 0.382 0.000 0.217 132 A C 2.280 179.864 177.584 -0.000 0.000 1.186 132 A CA 1.801 53.838 52.037 -0.001 0.000 0.624 132 A CB -1.532 17.469 19.000 0.003 0.000 0.822 132 A HN 0.550 nan 8.150 nan 0.000 0.444 133 G N -0.813 107.986 108.800 -0.003 0.000 2.432 133 G HA2 0.028 4.217 3.960 0.382 0.000 0.219 133 G HA3 0.028 4.217 3.960 0.382 0.000 0.219 133 G C 1.643 176.536 174.900 -0.012 0.000 1.135 133 G CA 1.371 46.469 45.100 -0.003 0.000 0.767 133 G HN 0.832 nan 8.290 nan 0.000 0.550 134 A N 1.042 123.846 122.820 -0.027 0.000 1.969 134 A HA -0.031 4.518 4.320 0.382 0.000 0.218 134 A C 2.224 179.773 177.584 -0.058 0.000 1.169 134 A CA 1.535 53.535 52.037 -0.061 0.000 0.635 134 A CB -0.294 18.664 19.000 -0.071 0.000 0.810 134 A HN 0.335 nan 8.150 nan 0.000 0.445 135 N N 0.189 118.874 118.700 -0.026 0.000 2.331 135 N HA -0.086 4.883 4.740 0.382 0.000 0.180 135 N C 1.681 177.199 175.510 0.015 0.000 1.019 135 N CA 1.595 54.639 53.050 -0.009 0.000 0.881 135 N CB -0.057 38.431 38.487 0.001 0.000 0.972 135 N HN 0.638 nan 8.380 nan 0.000 0.435 136 S N -1.951 113.764 115.700 0.024 0.000 2.512 136 S HA 0.259 4.958 4.470 0.382 0.000 0.216 136 S C 1.709 176.356 174.600 0.078 0.000 1.006 136 S CA -0.264 57.968 58.200 0.054 0.000 0.915 136 S CB 0.485 63.716 63.200 0.052 0.000 0.824 136 S HN -0.035 nan 8.310 nan 0.000 0.497 137 S N 1.187 116.923 115.700 0.060 0.000 2.483 137 S HA 0.430 5.129 4.470 0.382 0.000 0.221 137 S C 0.550 175.250 174.600 0.166 0.000 1.030 137 S CA -0.207 58.050 58.200 0.096 0.000 0.925 137 S CB -0.095 63.138 63.200 0.053 0.000 0.795 137 S HN 0.456 nan 8.310 nan 0.000 0.511 138 I N 4.558 125.162 120.570 0.057 0.000 2.416 138 I HA 0.214 4.613 4.170 0.382 0.000 0.288 138 I C -2.186 173.988 176.117 0.095 0.000 1.051 138 I CA -2.271 59.022 61.300 -0.012 0.000 1.375 138 I CB 0.953 38.795 38.000 -0.264 0.000 1.407 138 I HN 0.035 nan 8.210 nan 0.000 0.516 139 P HA 0.045 nan 4.420 nan 0.000 0.274 139 P C -0.652 176.775 177.300 0.210 0.000 1.231 139 P CA -0.299 62.950 63.100 0.249 0.000 0.790 139 P CB 1.319 33.241 31.700 0.371 0.000 0.951 140 S N 1.959 117.769 115.700 0.184 0.000 2.509 140 S HA 0.397 5.096 4.470 0.382 0.000 0.297 140 S C -1.449 173.257 174.600 0.178 0.000 1.118 140 S CA -2.042 56.257 58.200 0.165 0.000 1.074 140 S CB 0.841 64.118 63.200 0.129 0.000 1.038 140 S HN 0.290 nan 8.310 nan 0.000 0.498 141 P HA -0.066 nan 4.420 nan 0.000 0.223 141 P C 0.941 178.346 177.300 0.175 0.000 1.144 141 P CA 0.909 64.123 63.100 0.190 0.000 0.783 141 P CB -0.329 31.490 31.700 0.198 0.000 0.771 142 I N -4.381 116.284 120.570 0.159 0.000 3.956 142 I HA 0.336 4.735 4.170 0.382 0.000 0.333 142 I C 0.617 176.812 176.117 0.130 0.000 1.302 142 I CA -0.835 60.557 61.300 0.154 0.000 1.122 142 I CB -0.791 37.291 38.000 0.138 0.000 1.013 142 I HN -0.272 nan 8.210 nan 0.000 0.405 143 E N 1.899 122.177 120.200 0.131 0.000 2.374 143 E HA 0.307 4.886 4.350 0.382 0.000 0.260 143 E C 0.301 176.969 176.600 0.114 0.000 1.101 143 E CA -0.172 56.299 56.400 0.118 0.000 0.907 143 E CB 0.830 30.612 29.700 0.137 0.000 1.014 143 E HN 0.504 nan 8.360 nan 0.000 0.427 144 S N 1.581 117.339 115.700 0.097 0.000 2.584 144 S HA -0.044 4.655 4.470 0.382 0.000 0.270 144 S C 0.987 175.641 174.600 0.090 0.000 1.346 144 S CA -0.638 57.614 58.200 0.087 0.000 1.018 144 S CB 0.787 64.027 63.200 0.066 0.000 0.899 144 S HN 0.562 nan 8.310 nan 0.000 0.542 145 L N 1.646 122.914 121.223 0.074 0.000 2.187 145 L HA -0.035 4.534 4.340 0.382 0.000 0.213 145 L C 2.430 179.341 176.870 0.068 0.000 1.100 145 L CA 2.149 57.025 54.840 0.059 0.000 0.765 145 L CB -1.200 40.886 42.059 0.043 0.000 0.904 145 L HN 0.912 nan 8.230 nan 0.000 0.437 146 S N -0.535 115.211 115.700 0.076 0.000 2.345 146 S HA -0.155 4.544 4.470 0.382 0.000 0.219 146 S C 1.868 176.554 174.600 0.143 0.000 1.031 146 S CA 1.373 59.628 58.200 0.091 0.000 0.984 146 S CB -0.329 62.908 63.200 0.063 0.000 0.874 146 S HN 0.622 nan 8.310 nan 0.000 0.451 147 N N 1.375 120.155 118.700 0.133 0.000 2.120 147 N HA 0.060 5.029 4.740 0.382 0.000 0.188 147 N C 1.678 177.341 175.510 0.255 0.000 1.024 147 N CA 1.380 54.541 53.050 0.183 0.000 0.852 147 N CB -0.422 38.147 38.487 0.136 0.000 1.003 147 N HN 0.442 nan 8.380 nan 0.000 0.424 148 I N 0.070 120.757 120.570 0.195 0.000 2.226 148 I HA -0.258 4.141 4.170 0.382 0.000 0.245 148 I C 1.802 178.044 176.117 0.209 0.000 1.100 148 I CA 1.060 62.484 61.300 0.207 0.000 1.374 148 I CB -0.463 37.602 38.000 0.110 0.000 1.057 148 I HN 0.154 nan 8.210 nan 0.000 0.413 149 T N 1.021 115.656 114.554 0.136 0.000 2.684 149 T HA -0.247 4.332 4.350 0.382 0.000 0.267 149 T C 1.670 176.511 174.700 0.236 0.000 1.036 149 T CA 1.653 63.827 62.100 0.124 0.000 1.148 149 T CB -0.467 68.463 68.868 0.103 0.000 0.863 149 T HN 0.261 nan 8.240 nan 0.000 0.436 150 F N 2.192 122.231 119.950 0.147 0.000 2.065 150 F HA -0.146 4.611 4.527 0.383 0.000 0.298 150 F C 2.158 178.073 175.800 0.191 0.000 1.112 150 F CA 1.483 59.568 58.000 0.142 0.000 1.212 150 F CB -0.278 38.785 39.000 0.105 0.000 0.975 150 F HN 0.025 nan 8.300 nan 0.000 0.476 151 K N -1.014 119.482 120.400 0.160 0.000 2.211 151 K HA -0.190 4.359 4.320 0.382 0.000 0.204 151 K C 2.024 178.732 176.600 0.180 0.000 1.047 151 K CA 1.456 57.825 56.287 0.137 0.000 0.935 151 K CB -0.484 32.238 32.500 0.370 0.000 0.728 151 K HN 0.248 nan 8.250 nan 0.000 0.452 152 F N 1.163 121.170 119.950 0.095 0.000 2.259 152 F HA -0.105 4.642 4.527 0.366 0.000 0.298 152 F C 2.447 178.185 175.800 -0.104 0.000 1.088 152 F CA 0.974 59.041 58.000 0.113 0.000 1.358 152 F CB -0.191 38.924 39.000 0.192 0.000 1.040 152 F HN -0.107 nan 8.300 nan 0.000 0.505 153 S N -0.145 115.557 115.700 0.002 0.000 2.383 153 S HA -0.140 4.559 4.470 0.382 0.000 0.227 153 S C 2.366 176.815 174.600 -0.251 0.000 1.026 153 S CA 0.909 59.038 58.200 -0.118 0.000 0.981 153 S CB -0.668 62.448 63.200 -0.140 0.000 0.818 153 S HN 0.349 nan 8.310 nan 0.000 0.472 154 A N 1.241 123.813 122.820 -0.413 0.000 2.024 154 A HA -0.074 4.475 4.320 0.382 0.000 0.220 154 A C 2.268 179.666 177.584 -0.310 0.000 1.164 154 A CA 1.773 53.577 52.037 -0.387 0.000 0.643 154 A CB -0.706 18.035 19.000 -0.431 0.000 0.806 154 A HN 0.590 nan 8.150 nan 0.000 0.451 155 V N -4.976 114.697 119.914 -0.401 0.000 3.590 155 V HA 0.568 4.917 4.120 0.382 0.000 0.265 155 V C 1.295 177.180 176.094 -0.349 0.000 1.239 155 V CA 0.970 62.982 62.300 -0.481 0.000 1.117 155 V CB -0.291 30.953 31.823 -0.964 0.000 0.818 155 V HN 1.443 nan 8.190 nan 0.000 0.451 156 G N 0.458 109.103 108.800 -0.258 0.000 2.159 156 G HA2 -0.112 4.077 3.960 0.382 0.000 0.170 156 G HA3 -0.112 4.077 3.960 0.382 0.000 0.170 156 G C -0.341 174.499 174.900 -0.100 0.000 1.007 156 G CA -0.027 44.978 45.100 -0.158 0.000 0.672 156 G HN 0.504 nan 8.290 nan 0.000 0.507 157 L N 1.341 122.523 121.223 -0.069 0.000 2.329 157 L HA 0.552 5.121 4.340 0.382 0.000 0.279 157 L C 0.446 177.417 176.870 0.168 0.000 1.014 157 L CA -1.235 53.648 54.840 0.071 0.000 0.814 157 L CB 1.589 43.735 42.059 0.145 0.000 1.257 157 L HN 0.365 nan 8.230 nan 0.000 0.424 158 N N -0.234 118.549 118.700 0.138 0.000 2.538 158 N HA 0.238 5.207 4.740 0.382 0.000 0.292 158 N C 0.653 176.241 175.510 0.129 0.000 1.262 158 N CA -0.640 52.481 53.050 0.118 0.000 0.976 158 N CB 0.135 38.665 38.487 0.071 0.000 1.161 158 N HN 0.414 nan 8.380 nan 0.000 0.598 159 T N -0.482 114.121 114.554 0.081 0.000 2.699 159 T HA -0.128 4.451 4.350 0.382 0.000 0.268 159 T C 1.294 176.039 174.700 0.075 0.000 1.036 159 T CA 1.279 63.411 62.100 0.053 0.000 1.147 159 T CB -0.506 68.385 68.868 0.037 0.000 0.862 159 T HN 0.443 nan 8.240 nan 0.000 0.446 160 N N 1.321 120.075 118.700 0.090 0.000 2.058 160 N HA -0.116 4.853 4.740 0.382 0.000 0.191 160 N C 1.582 177.199 175.510 0.178 0.000 1.037 160 N CA 1.306 54.432 53.050 0.126 0.000 0.848 160 N CB -0.373 38.177 38.487 0.105 0.000 1.021 160 N HN 0.432 nan 8.380 nan 0.000 0.422 161 D N 1.189 121.682 120.400 0.155 0.000 2.149 161 D HA -0.135 4.734 4.640 0.382 0.000 0.198 161 D C 2.102 178.549 176.300 0.244 0.000 0.990 161 D CA 0.446 54.553 54.000 0.178 0.000 0.839 161 D CB -0.232 40.676 40.800 0.181 0.000 0.948 161 D HN 0.139 nan 8.370 nan 0.000 0.460 162 L N 1.008 122.339 121.223 0.180 0.000 1.961 162 L HA -0.173 4.396 4.340 0.382 0.000 0.210 162 L C 2.385 179.273 176.870 0.030 0.000 1.072 162 L CA 1.519 56.311 54.840 -0.079 0.000 0.749 162 L CB -0.767 41.089 42.059 -0.339 0.000 0.889 162 L HN -0.140 nan 8.230 nan 0.000 0.432 163 V N 0.410 120.409 119.914 0.141 0.000 2.332 163 V HA -0.322 4.027 4.120 0.382 0.000 0.248 163 V C 2.822 179.236 176.094 0.532 0.000 1.055 163 V CA 1.788 64.278 62.300 0.317 0.000 1.038 163 V CB -1.622 30.392 31.823 0.318 0.000 0.651 163 V HN 0.653 nan 8.190 nan 0.000 0.450 164 A N -0.253 122.886 122.820 0.533 0.000 1.877 164 A HA -0.137 4.412 4.320 0.382 0.000 0.216 164 A C 2.189 180.089 177.584 0.527 0.000 1.186 164 A CA 1.794 54.142 52.037 0.520 0.000 0.620 164 A CB -0.550 18.652 19.000 0.338 0.000 0.822 164 A HN 0.510 nan 8.150 nan 0.000 0.443 165 L N -0.190 121.204 121.223 0.286 0.000 2.291 165 L HA -0.086 4.483 4.340 0.382 0.000 0.214 165 L C 2.434 179.350 176.870 0.077 0.000 1.120 165 L CA 0.996 55.946 54.840 0.184 0.000 0.799 165 L CB -0.210 41.896 42.059 0.079 0.000 0.925 165 L HN 0.273 nan 8.230 nan 0.000 0.446 166 S N 0.036 115.724 115.700 -0.020 0.000 2.507 166 S HA -0.063 4.636 4.470 0.382 0.000 0.235 166 S C 1.959 176.069 174.600 -0.817 0.000 0.988 166 S CA 0.904 58.867 58.200 -0.396 0.000 0.944 166 S CB -0.220 62.871 63.200 -0.182 0.000 0.762 166 S HN 0.605 nan 8.310 nan 0.000 0.526 167 G N 1.052 109.651 108.800 -0.334 0.000 2.598 167 G HA2 0.102 4.291 3.960 0.382 0.000 0.215 167 G HA3 0.102 4.291 3.960 0.382 0.000 0.215 167 G C 1.280 175.888 174.900 -0.487 0.000 1.131 167 G CA 0.506 45.235 45.100 -0.618 0.000 0.785 167 G HN 0.538 nan 8.290 nan 0.000 0.539 168 A N -0.008 122.739 122.820 -0.121 0.000 2.225 168 A HA -0.001 4.548 4.320 0.382 0.000 0.215 168 A C 1.646 179.315 177.584 0.141 0.000 1.164 168 A CA 0.715 52.837 52.037 0.142 0.000 0.710 168 A CB -0.676 18.557 19.000 0.389 0.000 0.780 168 A HN 0.628 nan 8.150 nan 0.000 0.473 169 H N -1.915 116.922 119.070 -0.389 0.000 2.533 169 H HA 0.018 4.756 4.556 0.303 0.000 0.271 169 H C 1.840 177.074 175.328 -0.157 0.000 1.000 169 H CA 0.465 56.353 56.048 -0.267 0.000 1.149 169 H CB 0.259 29.768 29.762 -0.422 0.000 1.375 169 H HN 0.462 nan 8.280 nan 0.000 0.582 170 T N 0.979 115.414 114.554 -0.199 0.000 3.025 170 T HA -0.085 4.494 4.350 0.382 0.000 0.270 170 T C -0.052 174.672 174.700 0.039 0.000 1.126 170 T CA 0.535 62.522 62.100 -0.189 0.000 1.105 170 T CB -0.156 68.372 68.868 -0.567 0.000 0.884 170 T HN 0.314 nan 8.240 nan 0.000 0.522 171 F N -1.729 118.197 119.950 -0.040 0.000 2.715 171 F HA 0.713 5.326 4.527 0.143 0.000 0.318 171 F C 0.036 175.845 175.800 0.014 0.000 1.141 171 F CA -1.880 56.126 58.000 0.010 0.000 0.950 171 F CB 0.868 39.903 39.000 0.058 0.000 1.374 171 F HN 0.127 nan 8.300 nan 0.000 0.477 172 G N 1.338 110.129 108.800 -0.016 0.000 2.592 172 G HA2 0.274 4.463 3.960 0.382 0.000 0.684 172 G HA3 0.274 4.463 3.960 0.382 0.000 0.684 172 G C -1.579 173.288 174.900 -0.056 0.000 1.291 172 G CA -0.957 44.057 45.100 -0.144 0.000 0.891 172 G HN 0.847 nan 8.290 nan 0.000 0.544 173 R N -0.508 119.953 120.500 -0.065 0.000 2.902 173 R HA 0.941 5.510 4.340 0.382 0.000 0.258 173 R C -0.022 176.269 176.300 -0.014 0.000 1.071 173 R CA -0.195 55.890 56.100 -0.024 0.000 1.024 173 R CB 1.603 31.898 30.300 -0.010 0.000 1.184 173 R HN 2.013 nan 8.270 nan 0.000 0.492 174 A N 1.205 124.050 122.820 0.041 0.000 2.517 174 A HA 0.502 5.051 4.320 0.382 0.000 0.297 174 A C -0.486 177.209 177.584 0.185 0.000 1.050 174 A CA -0.955 51.141 52.037 0.097 0.000 0.694 174 A CB 1.490 20.552 19.000 0.104 0.000 1.277 174 A HN 0.744 nan 8.150 nan 0.000 0.400 175 R N 0.563 121.146 120.500 0.139 0.000 2.577 175 R HA 0.450 5.019 4.340 0.382 0.000 0.269 175 R C 0.487 176.761 176.300 -0.043 0.000 1.084 175 R CA -0.123 56.026 56.100 0.080 0.000 1.163 175 R CB 0.102 30.418 30.300 0.026 0.000 1.100 175 R HN 0.525 nan 8.270 nan 0.000 0.547 176 c N 1.045 119.527 118.600 -0.196 0.000 2.413 176 c HA -0.086 4.713 4.570 0.382 0.000 0.276 176 c C 2.741 176.451 174.090 -0.634 0.000 1.236 176 c CA 1.573 57.526 56.329 -0.625 0.000 1.735 176 c CB -1.560 40.779 42.510 -0.285 0.000 2.031 176 c HN 1.060 nan 8.230 nan 0.000 0.474 177 G N 0.314 108.951 108.800 -0.271 0.000 2.516 177 G HA2 -0.132 4.057 3.960 0.382 0.000 0.221 177 G HA3 -0.132 4.057 3.960 0.382 0.000 0.221 177 G C 1.384 176.215 174.900 -0.115 0.000 1.107 177 G CA 1.477 46.481 45.100 -0.160 0.000 0.747 177 G HN 0.659 nan 8.290 nan 0.000 0.567 178 V N -2.365 117.485 119.914 -0.107 0.000 3.596 178 V HA 0.499 4.848 4.120 0.382 0.000 0.289 178 V C 1.218 177.408 176.094 0.160 0.000 1.336 178 V CA 0.708 63.039 62.300 0.052 0.000 1.137 178 V CB -0.879 31.022 31.823 0.130 0.000 0.966 178 V HN 0.466 nan 8.190 nan 0.000 0.428 179 F N 0.139 120.135 119.950 0.077 0.000 3.064 179 F HA 0.360 5.113 4.527 0.377 0.000 0.384 179 F C 1.077 176.930 175.800 0.089 0.000 1.083 179 F CA -0.117 57.929 58.000 0.077 0.000 1.037 179 F CB -1.177 37.852 39.000 0.048 0.000 1.322 179 F HN 0.145 nan 8.300 nan 0.000 0.535 180 N N 2.030 120.560 118.700 -0.283 0.000 2.519 180 N HA -0.227 4.742 4.740 0.382 0.000 0.186 180 N C 1.083 176.698 175.510 0.175 0.000 1.062 180 N CA 1.562 54.589 53.050 -0.037 0.000 0.910 180 N CB -1.110 37.319 38.487 -0.097 0.000 0.958 180 N HN 0.632 nan 8.380 nan 0.000 0.445 181 N N 1.289 120.092 118.700 0.171 0.000 2.364 181 N HA -0.196 4.773 4.740 0.382 0.000 0.183 181 N C 0.976 176.680 175.510 0.323 0.000 1.022 181 N CA 0.894 54.081 53.050 0.227 0.000 0.883 181 N CB -0.320 38.291 38.487 0.205 0.000 0.965 181 N HN 0.453 nan 8.380 nan 0.000 0.438 182 R N -0.015 120.651 120.500 0.278 0.000 2.300 182 R HA 0.308 4.877 4.340 0.382 0.000 0.199 182 R C 2.008 178.326 176.300 0.030 0.000 0.920 182 R CA 0.002 56.191 56.100 0.149 0.000 1.046 182 R CB 0.065 30.354 30.300 -0.018 0.000 0.984 182 R HN 0.190 nan 8.270 nan 0.000 0.493 183 L N -0.682 120.565 121.223 0.039 0.000 2.179 183 L HA 0.070 4.639 4.340 0.382 0.000 0.208 183 L C 1.190 177.660 176.870 -0.666 0.000 1.096 183 L CA 1.271 55.929 54.840 -0.304 0.000 0.779 183 L CB -0.048 41.798 42.059 -0.355 0.000 0.922 183 L HN 0.107 nan 8.230 nan 0.000 0.443 184 F N -1.668 118.335 119.950 0.088 0.000 2.463 184 F HA 0.177 4.932 4.527 0.381 0.000 0.271 184 F C 0.870 176.722 175.800 0.087 0.000 0.888 184 F CA -0.476 57.567 58.000 0.072 0.000 1.149 184 F CB 0.146 39.178 39.000 0.053 0.000 1.071 184 F HN -0.099 nan 8.300 nan 0.000 0.802 185 N N 0.103 118.986 118.700 0.305 0.000 2.716 185 N HA 0.148 5.117 4.740 0.382 0.000 0.253 185 N C -1.558 174.087 175.510 0.225 0.000 1.170 185 N CA -0.318 52.860 53.050 0.213 0.000 0.807 185 N CB 0.179 38.760 38.487 0.156 0.000 1.183 185 N HN 0.022 nan 8.380 nan 0.000 0.524 186 F N 3.396 123.387 119.950 0.068 0.000 2.466 186 F HA 0.239 4.995 4.527 0.381 0.000 0.363 186 F C 0.622 176.449 175.800 0.045 0.000 1.109 186 F CA 0.048 58.081 58.000 0.056 0.000 1.161 186 F CB 0.033 39.058 39.000 0.041 0.000 1.117 186 F HN 0.545 nan 8.300 nan 0.000 0.539 187 S N 3.764 119.223 115.700 -0.402 0.000 3.614 187 S HA -0.169 4.530 4.470 0.382 0.000 0.360 187 S C 0.947 175.440 174.600 -0.178 0.000 1.023 187 S CA 0.804 58.764 58.200 -0.401 0.000 1.114 187 S CB -2.134 60.639 63.200 -0.713 0.000 0.907 187 S HN 2.088 nan 8.310 nan 0.000 0.470 188 G N 0.204 108.961 108.800 -0.072 0.000 2.305 188 G HA2 -0.326 3.863 3.960 0.382 0.000 0.287 188 G HA3 -0.326 3.863 3.960 0.382 0.000 0.287 188 G C 0.586 175.482 174.900 -0.007 0.000 1.036 188 G CA 1.041 46.127 45.100 -0.024 0.000 0.887 188 G HN 1.563 nan 8.290 nan 0.000 0.505 189 T N -3.938 110.626 114.554 0.017 0.000 3.040 189 T HA 0.465 5.044 4.350 0.382 0.000 0.250 189 T C 2.268 177.003 174.700 0.058 0.000 1.058 189 T CA 1.464 63.587 62.100 0.039 0.000 0.988 189 T CB 0.591 69.499 68.868 0.066 0.000 0.993 189 T HN 2.105 nan 8.240 nan 0.000 0.519 190 G N 1.210 110.053 108.800 0.071 0.000 2.225 190 G HA2 -0.232 3.957 3.960 0.382 0.000 0.254 190 G HA3 -0.232 3.957 3.960 0.382 0.000 0.254 190 G C -0.122 174.833 174.900 0.092 0.000 0.988 190 G CA 0.052 45.196 45.100 0.074 0.000 0.625 190 G HN 0.702 nan 8.290 nan 0.000 0.527 191 N N 0.495 119.259 118.700 0.107 0.000 2.469 191 N HA 0.689 5.658 4.740 0.382 0.000 0.286 191 N C -3.013 172.573 175.510 0.127 0.000 1.275 191 N CA -1.544 51.566 53.050 0.098 0.000 0.790 191 N CB 1.953 40.483 38.487 0.072 0.000 1.446 191 N HN 0.027 nan 8.380 nan 0.000 0.501 192 P HA 0.078 nan 4.420 nan 0.000 0.276 192 P C -0.888 176.381 177.300 -0.052 0.000 1.244 192 P CA -0.257 62.845 63.100 0.003 0.000 0.801 192 P CB 0.384 32.025 31.700 -0.099 0.000 1.006 193 D N 2.672 122.909 120.400 -0.272 0.000 2.502 193 D HA -0.050 4.819 4.640 0.382 0.000 0.249 193 D C -1.103 174.986 176.300 -0.351 0.000 1.188 193 D CA -1.192 52.360 54.000 -0.747 0.000 0.890 193 D CB 0.320 40.445 40.800 -1.125 0.000 1.140 193 D HN 0.215 nan 8.370 nan 0.000 0.505 194 P HA -0.114 nan 4.420 nan 0.000 0.226 194 P C 0.986 178.213 177.300 -0.121 0.000 1.153 194 P CA 0.891 63.923 63.100 -0.112 0.000 0.777 194 P CB -0.063 31.614 31.700 -0.038 0.000 0.794 195 T N -3.275 111.178 114.554 -0.168 0.000 3.148 195 T HA 0.090 4.669 4.350 0.382 0.000 0.253 195 T C 0.636 175.263 174.700 -0.122 0.000 1.134 195 T CA -0.265 61.763 62.100 -0.121 0.000 1.051 195 T CB -0.629 68.174 68.868 -0.108 0.000 0.959 195 T HN -0.084 nan 8.240 nan 0.000 0.525 196 L N 3.060 124.187 121.223 -0.160 0.000 2.264 196 L HA 0.467 5.036 4.340 0.382 0.000 0.289 196 L C -0.090 176.713 176.870 -0.112 0.000 1.044 196 L CA -0.957 53.797 54.840 -0.144 0.000 0.807 196 L CB 0.647 42.600 42.059 -0.177 0.000 1.192 196 L HN 0.106 nan 8.230 nan 0.000 0.425 197 N N 2.715 121.358 118.700 -0.095 0.000 2.225 197 N HA -0.165 4.804 4.740 0.382 0.000 0.257 197 N C 1.004 176.467 175.510 -0.078 0.000 1.252 197 N CA 1.195 54.199 53.050 -0.077 0.000 0.833 197 N CB 0.967 39.408 38.487 -0.076 0.000 1.068 197 N HN 0.864 nan 8.380 nan 0.000 0.468 198 S N 2.544 118.206 115.700 -0.063 0.000 2.368 198 S HA -0.125 4.574 4.470 0.382 0.000 0.225 198 S C 1.602 176.169 174.600 -0.056 0.000 1.030 198 S CA 1.910 60.075 58.200 -0.059 0.000 0.999 198 S CB -0.215 62.958 63.200 -0.044 0.000 0.844 198 S HN 0.769 nan 8.310 nan 0.000 0.459 199 T N 2.764 117.288 114.554 -0.050 0.000 2.652 199 T HA -0.082 4.497 4.350 0.382 0.000 0.267 199 T C 1.691 176.360 174.700 -0.051 0.000 1.039 199 T CA 1.512 63.585 62.100 -0.044 0.000 1.153 199 T CB -0.593 68.251 68.868 -0.040 0.000 0.863 199 T HN 0.290 nan 8.240 nan 0.000 0.428 200 L N 1.227 122.411 121.223 -0.065 0.000 1.970 200 L HA -0.011 4.558 4.340 0.382 0.000 0.212 200 L C 2.287 179.111 176.870 -0.077 0.000 1.071 200 L CA 1.526 56.320 54.840 -0.076 0.000 0.751 200 L CB -1.172 40.826 42.059 -0.101 0.000 0.889 200 L HN 0.212 nan 8.230 nan 0.000 0.432 201 L N -0.759 120.410 121.223 -0.090 0.000 2.030 201 L HA -0.345 4.224 4.340 0.382 0.000 0.222 201 L C 2.752 179.567 176.870 -0.092 0.000 1.082 201 L CA 2.470 57.248 54.840 -0.104 0.000 0.785 201 L CB -1.207 40.781 42.059 -0.119 0.000 0.895 201 L HN 0.542 nan 8.230 nan 0.000 0.439 202 S N -1.986 113.672 115.700 -0.069 0.000 2.359 202 S HA -0.244 4.455 4.470 0.382 0.000 0.224 202 S C 1.950 176.539 174.600 -0.019 0.000 1.035 202 S CA 2.054 60.227 58.200 -0.045 0.000 1.018 202 S CB -0.634 62.549 63.200 -0.029 0.000 0.876 202 S HN 0.705 nan 8.310 nan 0.000 0.448 203 T N 2.338 116.881 114.554 -0.017 0.000 2.759 203 T HA 0.023 4.602 4.350 0.382 0.000 0.269 203 T C 1.638 176.356 174.700 0.030 0.000 1.042 203 T CA 1.496 63.598 62.100 0.003 0.000 1.140 203 T CB -0.303 68.559 68.868 -0.010 0.000 0.864 203 T HN 0.360 nan 8.240 nan 0.000 0.455 204 L N 0.384 121.623 121.223 0.027 0.000 2.270 204 L HA 0.042 4.611 4.340 0.382 0.000 0.210 204 L C 2.722 179.663 176.870 0.118 0.000 1.104 204 L CA 0.841 55.742 54.840 0.103 0.000 0.804 204 L CB -0.443 41.685 42.059 0.115 0.000 0.937 204 L HN 0.232 nan 8.230 nan 0.000 0.450 205 Q N -0.294 119.521 119.800 0.026 0.000 2.291 205 Q HA -0.191 4.378 4.340 0.382 0.000 0.205 205 Q C 2.010 178.131 176.000 0.201 0.000 0.970 205 Q CA 1.094 56.929 55.803 0.054 0.000 0.876 205 Q CB 0.053 28.728 28.738 -0.106 0.000 0.935 205 Q HN 0.603 nan 8.270 nan 0.000 0.455 206 Q N -0.144 119.727 119.800 0.119 0.000 2.204 206 Q HA -0.043 4.526 4.340 0.382 0.000 0.198 206 Q C 1.945 178.007 176.000 0.104 0.000 0.946 206 Q CA 0.388 56.254 55.803 0.106 0.000 0.859 206 Q CB 0.121 28.899 28.738 0.067 0.000 0.946 206 Q HN 0.207 nan 8.270 nan 0.000 0.474 207 L N -0.218 121.070 121.223 0.109 0.000 2.141 207 L HA -0.039 4.530 4.340 0.382 0.000 0.209 207 L C 0.367 177.307 176.870 0.116 0.000 1.094 207 L CA 1.257 56.163 54.840 0.109 0.000 0.763 207 L CB 0.324 42.460 42.059 0.129 0.000 0.908 207 L HN 0.153 nan 8.230 nan 0.000 0.437 208 c N 1.996 120.689 118.600 0.156 0.000 3.169 208 c HA 0.416 5.215 4.570 0.382 0.000 0.232 208 c C -2.210 172.006 174.090 0.209 0.000 1.316 208 c CA -1.622 54.789 56.329 0.137 0.000 1.545 208 c CB -0.436 42.135 42.510 0.101 0.000 1.785 208 c HN 0.296 nan 8.230 nan 0.000 0.454 209 P HA 0.060 nan 4.420 nan 0.000 0.269 209 P C 0.619 177.842 177.300 -0.129 0.000 1.215 209 P CA 0.543 63.681 63.100 0.064 0.000 0.780 209 P CB 0.879 32.595 31.700 0.026 0.000 0.898 210 Q N 1.210 120.743 119.800 -0.446 0.000 2.197 210 Q HA -0.169 4.400 4.340 0.382 0.000 0.207 210 Q C 1.164 177.023 176.000 -0.235 0.000 0.984 210 Q CA 1.452 56.944 55.803 -0.518 0.000 0.869 210 Q CB -0.267 28.079 28.738 -0.655 0.000 0.906 210 Q HN 0.550 nan 8.270 nan 0.000 0.426 211 N N -0.237 118.367 118.700 -0.160 0.000 2.254 211 N HA 0.070 5.039 4.740 0.382 0.000 0.190 211 N C 0.569 176.042 175.510 -0.062 0.000 1.107 211 N CA 0.340 53.332 53.050 -0.096 0.000 0.869 211 N CB 0.663 39.103 38.487 -0.078 0.000 0.983 211 N HN 0.095 nan 8.380 nan 0.000 0.487 212 G N 0.338 109.106 108.800 -0.053 0.000 2.621 212 G HA2 0.091 4.280 3.960 0.382 0.000 0.271 212 G HA3 0.091 4.280 3.960 0.382 0.000 0.271 212 G C -0.066 174.817 174.900 -0.027 0.000 1.236 212 G CA -0.250 44.834 45.100 -0.027 0.000 0.958 212 G HN 0.070 nan 8.290 nan 0.000 0.512 213 S N -0.998 114.692 115.700 -0.016 0.000 2.546 213 S HA 0.283 4.982 4.470 0.382 0.000 0.290 213 S C 1.437 176.020 174.600 -0.028 0.000 1.290 213 S CA 0.183 58.372 58.200 -0.017 0.000 1.069 213 S CB 0.648 63.844 63.200 -0.007 0.000 0.846 213 S HN 1.049 nan 8.310 nan 0.000 0.495 214 A N 3.652 126.451 122.820 -0.036 0.000 2.238 214 A HA 0.149 4.698 4.320 0.382 0.000 0.208 214 A C 1.679 179.233 177.584 -0.050 0.000 1.177 214 A CA 0.693 52.697 52.037 -0.057 0.000 0.804 214 A CB -0.303 18.666 19.000 -0.051 0.000 0.823 214 A HN 0.994 nan 8.150 nan 0.000 0.482 215 S N -1.032 114.654 115.700 -0.023 0.000 2.572 215 S HA 0.136 4.835 4.470 0.382 0.000 0.228 215 S C 0.397 175.001 174.600 0.006 0.000 0.963 215 S CA -0.148 58.048 58.200 -0.007 0.000 0.939 215 S CB -0.412 62.789 63.200 0.003 0.000 0.804 215 S HN 0.232 nan 8.310 nan 0.000 0.480 216 T N 4.275 118.831 114.554 0.004 0.000 2.901 216 T HA 0.462 5.041 4.350 0.382 0.000 0.301 216 T C 0.368 175.099 174.700 0.051 0.000 1.012 216 T CA -0.307 61.809 62.100 0.027 0.000 1.135 216 T CB 0.273 69.161 68.868 0.033 0.000 0.936 216 T HN 0.539 nan 8.240 nan 0.000 0.539 217 I N -0.136 120.472 120.570 0.063 0.000 2.822 217 I HA 0.905 5.304 4.170 0.382 0.000 0.312 217 I C 0.118 176.295 176.117 0.101 0.000 1.011 217 I CA -0.722 60.631 61.300 0.088 0.000 1.105 217 I CB 2.349 40.384 38.000 0.058 0.000 1.291 217 I HN 0.526 nan 8.210 nan 0.000 0.474 218 T N 0.762 115.384 114.554 0.114 0.000 2.731 218 T HA 0.386 4.965 4.350 0.382 0.000 0.300 218 T C -1.287 173.435 174.700 0.037 0.000 1.283 218 T CA -0.862 61.283 62.100 0.076 0.000 1.005 218 T CB 1.431 70.353 68.868 0.091 0.000 1.420 218 T HN 0.765 nan 8.240 nan 0.000 0.503 219 N N 2.126 120.829 118.700 0.006 0.000 2.518 219 N HA 0.322 5.291 4.740 0.382 0.000 0.283 219 N C 1.171 176.663 175.510 -0.030 0.000 1.119 219 N CA -0.378 52.670 53.050 -0.004 0.000 0.983 219 N CB 1.419 39.909 38.487 0.004 0.000 1.139 219 N HN 0.489 nan 8.380 nan 0.000 0.465 220 L N -0.057 121.155 121.223 -0.019 0.000 2.141 220 L HA -0.077 4.492 4.340 0.382 0.000 0.209 220 L C 0.478 177.354 176.870 0.009 0.000 1.094 220 L CA 1.124 55.947 54.840 -0.029 0.000 0.763 220 L CB -0.029 42.005 42.059 -0.040 0.000 0.908 220 L HN 0.503 nan 8.230 nan 0.000 0.437 221 D N -0.250 120.165 120.400 0.025 0.000 2.454 221 D HA 0.189 5.059 4.640 0.382 0.000 0.247 221 D C 0.704 176.997 176.300 -0.011 0.000 1.129 221 D CA -0.538 53.470 54.000 0.013 0.000 0.877 221 D CB 1.441 42.267 40.800 0.043 0.000 1.082 221 D HN -0.021 nan 8.370 nan 0.000 0.537 222 L N 2.329 123.526 121.223 -0.044 0.000 2.456 222 L HA 0.135 4.704 4.340 0.382 0.000 0.224 222 L C 1.702 178.554 176.870 -0.031 0.000 1.148 222 L CA 1.069 55.885 54.840 -0.041 0.000 0.825 222 L CB -1.027 40.995 42.059 -0.063 0.000 0.937 222 L HN 0.256 nan 8.230 nan 0.000 0.450 223 S N 0.378 116.059 115.700 -0.033 0.000 2.325 223 S HA -0.014 4.685 4.470 0.382 0.000 0.214 223 S C 1.111 175.708 174.600 -0.005 0.000 1.031 223 S CA 1.098 59.282 58.200 -0.027 0.000 0.972 223 S CB -0.442 62.734 63.200 -0.040 0.000 0.908 223 S HN 0.736 nan 8.310 nan 0.000 0.453 224 T N -0.811 113.747 114.554 0.007 0.000 3.209 224 T HA 0.500 5.079 4.350 0.382 0.000 0.366 224 T C -2.466 172.270 174.700 0.059 0.000 1.293 224 T CA -1.344 60.775 62.100 0.030 0.000 1.417 224 T CB 1.290 70.178 68.868 0.032 0.000 1.013 224 T HN 0.008 nan 8.240 nan 0.000 0.572 225 P HA -0.127 nan 4.420 nan 0.000 0.218 225 P C 0.700 178.083 177.300 0.139 0.000 1.150 225 P CA 1.329 64.475 63.100 0.078 0.000 0.841 225 P CB 0.148 31.874 31.700 0.045 0.000 0.784 226 D N -2.862 117.629 120.400 0.151 0.000 2.500 226 D HA 0.189 5.058 4.640 0.382 0.000 0.218 226 D C 0.569 177.051 176.300 0.302 0.000 1.140 226 D CA -0.007 54.127 54.000 0.223 0.000 0.830 226 D CB 0.350 41.227 40.800 0.128 0.000 1.055 226 D HN 0.053 nan 8.370 nan 0.000 0.512 227 A N 0.827 123.765 122.820 0.198 0.000 2.331 227 A HA 0.401 4.950 4.320 0.382 0.000 0.283 227 A C -0.727 176.902 177.584 0.076 0.000 1.142 227 A CA -0.383 51.747 52.037 0.155 0.000 0.812 227 A CB 0.249 19.310 19.000 0.102 0.000 1.074 227 A HN 0.092 nan 8.150 nan 0.000 0.497 228 F N 3.754 123.642 119.950 -0.104 0.000 2.406 228 F HA 0.369 5.074 4.527 0.297 0.000 0.358 228 F C -0.282 175.501 175.800 -0.028 0.000 1.161 228 F CA -0.453 57.350 58.000 -0.327 0.000 1.185 228 F CB 0.039 38.706 39.000 -0.556 0.000 1.421 228 F HN 0.718 nan 8.300 nan 0.000 0.576 229 D N 1.988 122.292 120.400 -0.161 0.000 2.758 229 D HA 0.176 5.045 4.640 0.382 0.000 0.279 229 D C 0.110 176.507 176.300 0.161 0.000 1.111 229 D CA -0.747 53.350 54.000 0.162 0.000 1.109 229 D CB 0.168 41.034 40.800 0.110 0.000 1.428 229 D HN 0.231 nan 8.370 nan 0.000 0.586 230 N N -0.659 118.175 118.700 0.222 0.000 2.314 230 N HA -0.016 4.953 4.740 0.382 0.000 0.200 230 N C -0.134 175.436 175.510 0.099 0.000 1.135 230 N CA -0.118 53.036 53.050 0.174 0.000 0.835 230 N CB -0.688 37.902 38.487 0.172 0.000 0.989 230 N HN 0.426 nan 8.380 nan 0.000 0.478 231 N N 0.169 118.876 118.700 0.013 0.000 2.205 231 N HA -0.223 4.746 4.740 0.382 0.000 0.186 231 N C 1.160 176.604 175.510 -0.111 0.000 1.015 231 N CA 0.947 53.974 53.050 -0.038 0.000 0.862 231 N CB -0.361 38.101 38.487 -0.041 0.000 0.986 231 N HN 0.245 nan 8.380 nan 0.000 0.429 232 Y N 1.293 121.402 120.300 -0.318 0.000 2.173 232 Y HA -0.298 4.509 4.550 0.428 0.000 0.282 232 Y C 1.455 176.997 175.900 -0.596 0.000 1.192 232 Y CA 1.686 59.479 58.100 -0.512 0.000 1.176 232 Y CB -0.469 37.530 38.460 -0.768 0.000 0.969 232 Y HN 0.008 nan 8.280 nan 0.000 0.519 233 F N -0.618 119.131 119.950 -0.335 0.000 2.335 233 F HA 0.097 4.857 4.527 0.387 0.000 0.296 233 F C 2.528 178.101 175.800 -0.378 0.000 1.091 233 F CA 0.692 58.465 58.000 -0.378 0.000 1.399 233 F CB -0.994 37.880 39.000 -0.211 0.000 1.067 233 F HN 0.113 nan 8.300 nan 0.000 0.520 234 A N 0.688 123.432 122.820 -0.127 0.000 1.898 234 A HA -0.171 4.378 4.320 0.382 0.000 0.216 234 A C 2.098 179.536 177.584 -0.244 0.000 1.181 234 A CA 1.771 53.708 52.037 -0.166 0.000 0.620 234 A CB -0.740 18.197 19.000 -0.105 0.000 0.819 234 A HN 0.298 nan 8.150 nan 0.000 0.442 235 N N 0.499 119.037 118.700 -0.270 0.000 2.104 235 N HA -0.133 4.836 4.740 0.382 0.000 0.190 235 N C 1.652 176.970 175.510 -0.320 0.000 1.024 235 N CA 1.478 54.364 53.050 -0.274 0.000 0.853 235 N CB -0.603 37.712 38.487 -0.287 0.000 1.008 235 N HN 0.523 nan 8.380 nan 0.000 0.424 236 L N 1.197 122.154 121.223 -0.443 0.000 2.079 236 L HA -0.199 4.370 4.340 0.382 0.000 0.210 236 L C 2.274 178.883 176.870 -0.434 0.000 1.081 236 L CA 1.234 55.833 54.840 -0.401 0.000 0.752 236 L CB -0.501 41.291 42.059 -0.444 0.000 0.896 236 L HN 0.231 nan 8.230 nan 0.000 0.433 237 Q N -0.568 118.823 119.800 -0.683 0.000 2.226 237 Q HA -0.125 4.444 4.340 0.382 0.000 0.204 237 Q C 1.922 177.799 176.000 -0.205 0.000 0.975 237 Q CA 1.527 56.883 55.803 -0.744 0.000 0.866 237 Q CB -0.039 28.348 28.738 -0.587 0.000 0.915 237 Q HN 0.424 nan 8.270 nan 0.000 0.440 238 S N 0.480 116.076 115.700 -0.173 0.000 2.577 238 S HA 0.079 4.778 4.470 0.382 0.000 0.219 238 S C -0.253 174.309 174.600 -0.064 0.000 0.962 238 S CA -0.102 58.044 58.200 -0.090 0.000 0.921 238 S CB 0.180 63.318 63.200 -0.103 0.000 0.789 238 S HN 0.435 nan 8.310 nan 0.000 0.497 239 N N 1.741 120.409 118.700 -0.053 0.000 2.780 239 N HA -0.127 4.842 4.740 0.382 0.000 0.248 239 N C -0.863 174.589 175.510 -0.096 0.000 1.102 239 N CA 0.726 53.751 53.050 -0.043 0.000 0.697 239 N CB -1.180 37.294 38.487 -0.023 0.000 1.028 239 N HN 0.338 nan 8.380 nan 0.000 0.554 240 D N -0.629 119.691 120.400 -0.134 0.000 2.424 240 D HA 0.142 5.011 4.640 0.382 0.000 0.220 240 D C 1.120 177.310 176.300 -0.183 0.000 1.150 240 D CA 0.155 54.065 54.000 -0.150 0.000 0.831 240 D CB -0.076 40.638 40.800 -0.143 0.000 0.981 240 D HN 0.431 nan 8.370 nan 0.000 0.500 241 G N 1.216 109.904 108.800 -0.188 0.000 2.365 241 G HA2 0.168 4.357 3.960 0.382 0.000 0.249 241 G HA3 0.168 4.357 3.960 0.382 0.000 0.249 241 G C 0.949 175.749 174.900 -0.167 0.000 1.288 241 G CA -0.393 44.589 45.100 -0.197 0.000 0.887 241 G HN 0.068 nan 8.290 nan 0.000 0.524 242 L N 3.397 124.518 121.223 -0.169 0.000 1.993 242 L HA 0.259 4.829 4.340 0.382 0.000 0.206 242 L C 1.601 178.352 176.870 -0.198 0.000 1.074 242 L CA 1.047 55.716 54.840 -0.285 0.000 0.746 242 L CB -0.653 41.208 42.059 -0.329 0.000 0.896 242 L HN 0.464 nan 8.230 nan 0.000 0.435 243 L N 0.587 121.787 121.223 -0.039 0.000 2.461 243 L HA -0.021 4.548 4.340 0.382 0.000 0.272 243 L C 1.634 178.558 176.870 0.090 0.000 1.197 243 L CA 0.309 55.201 54.840 0.087 0.000 0.836 243 L CB 0.435 42.590 42.059 0.158 0.000 1.105 243 L HN 0.419 nan 8.230 nan 0.000 0.477 244 Q N 1.278 121.157 119.800 0.130 0.000 2.170 244 Q HA -0.191 4.378 4.340 0.382 0.000 0.203 244 Q C 1.923 177.995 176.000 0.120 0.000 0.976 244 Q CA 2.010 57.884 55.803 0.119 0.000 0.858 244 Q CB 0.190 29.042 28.738 0.190 0.000 0.907 244 Q HN 0.911 nan 8.270 nan 0.000 0.433 245 S N 0.241 116.029 115.700 0.146 0.000 2.423 245 S HA -0.133 4.566 4.470 0.382 0.000 0.231 245 S C 1.249 175.928 174.600 0.131 0.000 1.014 245 S CA 1.081 59.364 58.200 0.139 0.000 0.965 245 S CB -0.138 63.161 63.200 0.165 0.000 0.785 245 S HN 0.374 nan 8.310 nan 0.000 0.495 246 D N 1.535 122.026 120.400 0.152 0.000 2.077 246 D HA -0.075 4.794 4.640 0.382 0.000 0.196 246 D C 2.165 178.491 176.300 0.042 0.000 0.986 246 D CA 1.323 55.413 54.000 0.150 0.000 0.829 246 D CB -0.539 40.357 40.800 0.160 0.000 0.983 246 D HN 0.324 nan 8.370 nan 0.000 0.453 247 Q N 1.147 120.956 119.800 0.015 0.000 2.124 247 Q HA -0.140 4.429 4.340 0.382 0.000 0.202 247 Q C 1.753 177.785 176.000 0.054 0.000 0.977 247 Q CA 1.314 57.125 55.803 0.014 0.000 0.850 247 Q CB -0.231 28.495 28.738 -0.019 0.000 0.901 247 Q HN 0.319 nan 8.270 nan 0.000 0.429 248 E N -0.495 119.739 120.200 0.056 0.000 2.219 248 E HA -0.199 4.380 4.350 0.382 0.000 0.198 248 E C 1.715 178.349 176.600 0.056 0.000 0.998 248 E CA 1.038 57.471 56.400 0.055 0.000 0.818 248 E CB -0.181 29.562 29.700 0.071 0.000 0.741 248 E HN 0.390 nan 8.360 nan 0.000 0.477 249 L N -0.662 120.611 121.223 0.084 0.000 2.275 249 L HA -0.140 4.429 4.340 0.382 0.000 0.215 249 L C 2.017 178.984 176.870 0.161 0.000 1.119 249 L CA 0.747 55.653 54.840 0.109 0.000 0.790 249 L CB -0.095 42.048 42.059 0.140 0.000 0.919 249 L HN 0.185 nan 8.230 nan 0.000 0.443 250 F N -1.404 118.533 119.950 -0.022 0.000 2.667 250 F HA 0.147 4.903 4.527 0.382 0.000 0.288 250 F C 1.999 177.779 175.800 -0.033 0.000 1.086 250 F CA 0.152 58.133 58.000 -0.032 0.000 1.297 250 F CB 0.314 39.281 39.000 -0.056 0.000 1.059 250 F HN -0.249 nan 8.300 nan 0.000 0.624 251 S N 0.013 115.618 115.700 -0.159 0.000 2.679 251 S HA 0.128 4.827 4.470 0.382 0.000 0.233 251 S C 0.332 174.839 174.600 -0.156 0.000 0.951 251 S CA 0.179 58.237 58.200 -0.236 0.000 0.973 251 S CB -0.418 62.730 63.200 -0.087 0.000 0.778 251 S HN 0.148 nan 8.310 nan 0.000 0.477 252 T N 3.977 118.452 114.554 -0.132 0.000 3.281 252 T HA 0.169 4.748 4.350 0.382 0.000 0.359 252 T C 0.442 175.081 174.700 -0.102 0.000 1.459 252 T CA -0.425 61.630 62.100 -0.074 0.000 1.114 252 T CB 0.057 68.909 68.868 -0.027 0.000 1.162 252 T HN 0.508 nan 8.240 nan 0.000 0.665 253 T N 0.336 114.821 114.554 -0.116 0.000 2.903 253 T HA 0.257 4.836 4.350 0.382 0.000 0.299 253 T C 1.538 176.193 174.700 -0.074 0.000 1.041 253 T CA 0.468 62.501 62.100 -0.113 0.000 1.138 253 T CB 0.200 69.013 68.868 -0.092 0.000 1.040 253 T HN 0.926 nan 8.240 nan 0.000 0.524 254 G N 1.662 110.418 108.800 -0.074 0.000 2.143 254 G HA2 -0.235 3.954 3.960 0.382 0.000 0.249 254 G HA3 -0.235 3.954 3.960 0.382 0.000 0.249 254 G C 0.171 175.049 174.900 -0.037 0.000 0.981 254 G CA 0.280 45.351 45.100 -0.048 0.000 0.665 254 G HN 1.402 nan 8.290 nan 0.000 0.528 255 S N -0.274 115.399 115.700 -0.045 0.000 2.578 255 S HA 0.652 5.351 4.470 0.382 0.000 0.283 255 S C 1.776 176.362 174.600 -0.024 0.000 1.195 255 S CA 0.782 58.966 58.200 -0.027 0.000 1.050 255 S CB 1.387 64.573 63.200 -0.024 0.000 1.012 255 S HN 1.312 nan 8.310 nan 0.000 0.511 256 S N 2.079 117.771 115.700 -0.012 0.000 2.489 256 S HA -0.087 4.612 4.470 0.382 0.000 0.228 256 S C 1.816 176.408 174.600 -0.013 0.000 0.995 256 S CA 1.116 59.307 58.200 -0.014 0.000 0.934 256 S CB -1.108 62.088 63.200 -0.008 0.000 0.771 256 S HN 0.939 nan 8.310 nan 0.000 0.522 257 T N 0.886 115.440 114.554 0.001 0.000 2.962 257 T HA 0.088 4.667 4.350 0.382 0.000 0.270 257 T C 1.708 176.431 174.700 0.038 0.000 1.088 257 T CA 0.887 62.998 62.100 0.019 0.000 1.127 257 T CB -0.868 68.025 68.868 0.042 0.000 0.883 257 T HN 0.467 nan 8.240 nan 0.000 0.493 258 I N 1.773 122.364 120.570 0.035 0.000 2.208 258 I HA -0.129 4.270 4.170 0.382 0.000 0.245 258 I C 3.169 179.331 176.117 0.074 0.000 1.097 258 I CA 1.355 62.711 61.300 0.093 0.000 1.363 258 I CB -0.582 37.411 38.000 -0.012 0.000 1.051 258 I HN 0.365 nan 8.210 nan 0.000 0.413 259 A N 0.827 123.641 122.820 -0.010 0.000 1.968 259 A HA -0.072 4.477 4.320 0.382 0.000 0.217 259 A C 2.261 179.747 177.584 -0.163 0.000 1.169 259 A CA 1.098 53.100 52.037 -0.058 0.000 0.638 259 A CB -0.632 18.331 19.000 -0.062 0.000 0.812 259 A HN 0.384 nan 8.150 nan 0.000 0.446 260 I N -0.505 119.940 120.570 -0.210 0.000 2.252 260 I HA -0.180 4.219 4.170 0.382 0.000 0.245 260 I C 2.275 178.013 176.117 -0.631 0.000 1.102 260 I CA 0.924 61.935 61.300 -0.482 0.000 1.385 260 I CB -0.383 37.413 38.000 -0.341 0.000 1.064 260 I HN 0.129 nan 8.210 nan 0.000 0.414 261 V N 0.500 120.290 119.914 -0.206 0.000 2.270 261 V HA -0.264 4.085 4.120 0.382 0.000 0.245 261 V C 2.492 178.510 176.094 -0.128 0.000 1.043 261 V CA 2.495 64.779 62.300 -0.026 0.000 1.014 261 V CB -1.000 30.939 31.823 0.193 0.000 0.645 261 V HN 0.438 nan 8.190 nan 0.000 0.447 262 T N -0.715 113.788 114.554 -0.086 0.000 2.881 262 T HA -0.182 4.397 4.350 0.382 0.000 0.270 262 T C 2.107 176.725 174.700 -0.137 0.000 1.068 262 T CA 1.685 63.730 62.100 -0.092 0.000 1.131 262 T CB -0.227 68.636 68.868 -0.008 0.000 0.871 262 T HN 0.496 nan 8.240 nan 0.000 0.479 263 S N 0.352 115.909 115.700 -0.237 0.000 2.357 263 S HA -0.043 4.656 4.470 0.382 0.000 0.221 263 S C 1.654 176.165 174.600 -0.148 0.000 1.031 263 S CA 0.762 58.822 58.200 -0.234 0.000 0.982 263 S CB -0.400 62.578 63.200 -0.370 0.000 0.853 263 S HN 0.370 nan 8.310 nan 0.000 0.458 264 F N 2.046 121.806 119.950 -0.316 0.000 2.186 264 F HA 0.209 4.971 4.527 0.390 0.000 0.299 264 F C 2.643 178.218 175.800 -0.375 0.000 1.090 264 F CA 0.297 57.992 58.000 -0.509 0.000 1.307 264 F CB -1.373 36.797 39.000 -1.382 0.000 1.019 264 F HN 0.304 nan 8.300 nan 0.000 0.489 265 A N -1.289 121.480 122.820 -0.085 0.000 2.119 265 A HA -0.035 4.515 4.320 0.382 0.000 0.217 265 A C 2.300 179.862 177.584 -0.037 0.000 1.153 265 A CA 1.467 53.493 52.037 -0.018 0.000 0.692 265 A CB -0.650 18.327 19.000 -0.038 0.000 0.799 265 A HN 0.281 nan 8.150 nan 0.000 0.458 266 S N -0.404 115.270 115.700 -0.043 0.000 2.456 266 S HA 0.064 4.763 4.470 0.382 0.000 0.224 266 S C 0.637 175.224 174.600 -0.021 0.000 1.035 266 S CA 0.049 58.227 58.200 -0.036 0.000 0.940 266 S CB 0.023 63.198 63.200 -0.041 0.000 0.799 266 S HN 0.630 nan 8.310 nan 0.000 0.508 267 N N 0.784 119.483 118.700 -0.001 0.000 2.500 267 N HA 0.166 5.135 4.740 0.382 0.000 0.291 267 N C -0.045 175.470 175.510 0.009 0.000 1.092 267 N CA -0.094 52.955 53.050 -0.001 0.000 0.890 267 N CB 1.751 40.246 38.487 0.013 0.000 1.466 267 N HN 0.092 nan 8.380 nan 0.000 0.507 268 Q N 1.681 121.434 119.800 -0.078 0.000 2.297 268 Q HA -0.023 4.546 4.340 0.382 0.000 0.204 268 Q C 0.764 176.551 176.000 -0.355 0.000 0.962 268 Q CA 1.535 57.215 55.803 -0.204 0.000 0.879 268 Q CB 0.339 28.863 28.738 -0.358 0.000 0.947 268 Q HN 0.633 nan 8.270 nan 0.000 0.462 269 T N 0.897 115.327 114.554 -0.207 0.000 2.737 269 T HA -0.103 4.476 4.350 0.382 0.000 0.265 269 T C 1.668 176.371 174.700 0.004 0.000 1.038 269 T CA 1.210 63.233 62.100 -0.129 0.000 1.144 269 T CB -0.163 68.674 68.868 -0.050 0.000 0.866 269 T HN 0.257 nan 8.240 nan 0.000 0.434 270 L N 0.234 121.498 121.223 0.068 0.000 2.012 270 L HA -0.097 4.472 4.340 0.382 0.000 0.210 270 L C 2.334 179.324 176.870 0.200 0.000 1.073 270 L CA 1.529 56.472 54.840 0.173 0.000 0.748 270 L CB -0.682 41.517 42.059 0.233 0.000 0.891 270 L HN 0.238 nan 8.230 nan 0.000 0.431 271 F N 0.524 120.439 119.950 -0.059 0.000 2.095 271 F HA -0.256 4.485 4.527 0.356 0.000 0.298 271 F C 2.224 177.993 175.800 -0.051 0.000 1.104 271 F CA 1.272 58.943 58.000 -0.548 0.000 1.232 271 F CB -0.576 38.117 39.000 -0.512 0.000 0.987 271 F HN -0.106 nan 8.300 nan 0.000 0.475 272 F N 1.219 120.888 119.950 -0.468 0.000 2.102 272 F HA -0.188 4.576 4.527 0.395 0.000 0.298 272 F C 2.673 178.351 175.800 -0.205 0.000 1.105 272 F CA 1.576 59.326 58.000 -0.417 0.000 1.239 272 F CB -1.515 37.381 39.000 -0.174 0.000 0.991 272 F HN 0.119 nan 8.300 nan 0.000 0.474 273 Q N -0.324 119.536 119.800 0.101 0.000 2.030 273 Q HA -0.200 4.369 4.340 0.382 0.000 0.204 273 Q C 2.501 178.500 176.000 -0.002 0.000 0.986 273 Q CA 1.809 57.645 55.803 0.055 0.000 0.843 273 Q CB -0.512 28.270 28.738 0.074 0.000 0.904 273 Q HN 0.381 nan 8.270 nan 0.000 0.420 274 A N 0.496 123.330 122.820 0.023 0.000 1.883 274 A HA -0.223 4.326 4.320 0.382 0.000 0.217 274 A C 1.884 179.429 177.584 -0.065 0.000 1.186 274 A CA 1.397 53.458 52.037 0.040 0.000 0.624 274 A CB -0.938 18.180 19.000 0.197 0.000 0.822 274 A HN 0.461 nan 8.150 nan 0.000 0.444 275 F N 0.953 120.727 119.950 -0.293 0.000 2.069 275 F HA -0.141 4.590 4.527 0.340 0.000 0.298 275 F C 2.606 178.112 175.800 -0.489 0.000 1.113 275 F CA 1.577 59.365 58.000 -0.353 0.000 1.214 275 F CB -0.571 38.087 39.000 -0.569 0.000 0.978 275 F HN 0.256 nan 8.300 nan 0.000 0.474 276 A N -0.345 122.226 122.820 -0.415 0.000 1.917 276 A HA -0.308 4.241 4.320 0.382 0.000 0.219 276 A C 2.085 179.238 177.584 -0.719 0.000 1.182 276 A CA 2.016 53.596 52.037 -0.761 0.000 0.633 276 A CB -1.037 17.819 19.000 -0.239 0.000 0.819 276 A HN 0.558 nan 8.150 nan 0.000 0.448 277 Q N 0.313 119.883 119.800 -0.383 0.000 2.020 277 Q HA -0.086 4.483 4.340 0.382 0.000 0.202 277 Q C 2.161 177.979 176.000 -0.303 0.000 0.982 277 Q CA 2.372 58.018 55.803 -0.261 0.000 0.838 277 Q CB -0.740 27.926 28.738 -0.120 0.000 0.899 277 Q HN 0.515 nan 8.270 nan 0.000 0.423 278 S N -0.264 115.244 115.700 -0.320 0.000 2.507 278 S HA -0.041 4.658 4.470 0.382 0.000 0.235 278 S C 1.523 175.878 174.600 -0.408 0.000 0.988 278 S CA 0.827 58.859 58.200 -0.279 0.000 0.944 278 S CB -0.107 62.977 63.200 -0.194 0.000 0.762 278 S HN 0.339 nan 8.310 nan 0.000 0.526 279 M N 0.444 119.641 119.600 -0.673 0.000 2.334 279 M HA 0.217 4.926 4.480 0.382 0.000 0.266 279 M C 1.786 177.867 176.300 -0.365 0.000 1.082 279 M CA 0.877 55.777 55.300 -0.666 0.000 1.141 279 M CB -0.838 31.049 32.600 -1.189 0.000 1.380 279 M HN 0.312 nan 8.290 nan 0.000 0.440 280 I N 0.143 120.488 120.570 -0.375 0.000 2.286 280 I HA -0.284 4.115 4.170 0.382 0.000 0.245 280 I C 2.052 178.108 176.117 -0.101 0.000 1.104 280 I CA 0.757 61.964 61.300 -0.154 0.000 1.397 280 I CB -0.517 37.405 38.000 -0.129 0.000 1.072 280 I HN 0.291 nan 8.210 nan 0.000 0.417 281 N N 1.012 119.632 118.700 -0.134 0.000 2.061 281 N HA -0.261 4.708 4.740 0.382 0.000 0.193 281 N C 1.894 177.350 175.510 -0.090 0.000 1.030 281 N CA 1.720 54.712 53.050 -0.097 0.000 0.856 281 N CB -0.374 38.058 38.487 -0.092 0.000 1.023 281 N HN 0.365 nan 8.380 nan 0.000 0.424 282 M N 0.378 119.916 119.600 -0.104 0.000 2.296 282 M HA -0.038 4.671 4.480 0.382 0.000 0.265 282 M C 1.752 178.003 176.300 -0.081 0.000 1.064 282 M CA 1.518 56.762 55.300 -0.093 0.000 1.109 282 M CB -0.155 32.399 32.600 -0.077 0.000 1.396 282 M HN 0.081 nan 8.290 nan 0.000 0.430 283 G N 0.044 108.831 108.800 -0.023 0.000 2.484 283 G HA2 -0.159 4.030 3.960 0.382 0.000 0.218 283 G HA3 -0.159 4.030 3.960 0.382 0.000 0.218 283 G C 0.974 175.890 174.900 0.028 0.000 1.130 283 G CA 0.589 45.737 45.100 0.082 0.000 0.784 283 G HN 0.627 nan 8.290 nan 0.000 0.543 284 N N -0.033 118.655 118.700 -0.020 0.000 2.461 284 N HA 0.167 5.136 4.740 0.382 0.000 0.188 284 N C 0.078 175.554 175.510 -0.056 0.000 1.134 284 N CA -0.397 52.631 53.050 -0.037 0.000 0.878 284 N CB 0.278 38.739 38.487 -0.043 0.000 0.972 284 N HN 0.294 nan 8.380 nan 0.000 0.456 285 I N 1.140 121.667 120.570 -0.071 0.000 2.588 285 I HA -0.051 4.348 4.170 0.382 0.000 0.283 285 I C 0.742 176.814 176.117 -0.075 0.000 1.119 285 I CA -0.099 61.142 61.300 -0.099 0.000 1.419 285 I CB 0.803 38.712 38.000 -0.152 0.000 1.394 285 I HN -0.025 nan 8.210 nan 0.000 0.562 286 S N 5.421 121.074 115.700 -0.077 0.000 3.248 286 S HA -0.123 4.576 4.470 0.382 0.000 0.277 286 S C -1.946 172.628 174.600 -0.043 0.000 0.759 286 S CA -0.213 57.951 58.200 -0.060 0.000 1.341 286 S CB -1.484 61.677 63.200 -0.064 0.000 0.850 286 S HN 0.492 nan 8.310 nan 0.000 0.425 287 P HA 0.337 nan 4.420 nan 0.000 0.286 287 P C -0.343 176.934 177.300 -0.039 0.000 1.261 287 P CA -0.659 62.418 63.100 -0.038 0.000 0.821 287 P CB 0.799 32.469 31.700 -0.051 0.000 1.013 288 L N 2.920 124.124 121.223 -0.031 0.000 2.281 288 L HA 0.363 4.932 4.340 0.382 0.000 0.285 288 L C 1.221 178.067 176.870 -0.039 0.000 1.074 288 L CA 0.157 54.982 54.840 -0.025 0.000 0.817 288 L CB 0.776 42.830 42.059 -0.008 0.000 1.168 288 L HN 0.548 nan 8.230 nan 0.000 0.434 289 T N -0.540 113.992 114.554 -0.036 0.000 2.864 289 T HA 0.818 5.397 4.350 0.382 0.000 0.289 289 T C 0.496 175.193 174.700 -0.004 0.000 1.082 289 T CA -0.025 62.049 62.100 -0.044 0.000 1.009 289 T CB 2.006 70.829 68.868 -0.076 0.000 1.234 289 T HN 0.828 nan 8.240 nan 0.000 0.526 290 G N 1.636 110.449 108.800 0.022 0.000 2.574 290 G HA2 -0.328 3.861 3.960 0.382 0.000 0.301 290 G HA3 -0.328 3.861 3.960 0.382 0.000 0.301 290 G C 0.974 175.902 174.900 0.047 0.000 1.166 290 G CA 1.371 46.497 45.100 0.045 0.000 0.971 290 G HN 2.157 nan 8.290 nan 0.000 0.542 291 S N 1.064 116.783 115.700 0.032 0.000 2.582 291 S HA 0.350 5.049 4.470 0.382 0.000 0.234 291 S C 0.399 175.013 174.600 0.024 0.000 0.961 291 S CA 0.296 58.514 58.200 0.031 0.000 0.953 291 S CB 0.004 63.219 63.200 0.025 0.000 0.800 291 S HN 0.609 nan 8.310 nan 0.000 0.471 292 N N 2.075 120.786 118.700 0.020 0.000 2.430 292 N HA 0.563 5.532 4.740 0.382 0.000 0.292 292 N C 0.720 176.240 175.510 0.017 0.000 1.051 292 N CA 0.781 53.839 53.050 0.013 0.000 0.917 292 N CB 1.473 39.963 38.487 0.004 0.000 1.164 292 N HN 0.492 nan 8.380 nan 0.000 0.484 293 G N 1.479 110.289 108.800 0.017 0.000 2.598 293 G HA2 -0.225 3.964 3.960 0.382 0.000 0.244 293 G HA3 -0.225 3.964 3.960 0.382 0.000 0.244 293 G C -0.536 174.381 174.900 0.029 0.000 1.302 293 G CA 0.505 45.617 45.100 0.021 0.000 0.903 293 G HN 0.836 nan 8.290 nan 0.000 0.575 294 E N -2.314 117.907 120.200 0.035 0.000 2.394 294 E HA 0.658 5.237 4.350 0.382 0.000 0.266 294 E C -1.135 175.496 176.600 0.052 0.000 1.065 294 E CA -1.173 55.253 56.400 0.043 0.000 0.885 294 E CB 1.062 30.782 29.700 0.033 0.000 1.659 294 E HN 0.818 nan 8.360 nan 0.000 0.462 295 I N 1.773 122.375 120.570 0.054 0.000 2.428 295 I HA 0.352 4.751 4.170 0.382 0.000 0.279 295 I C -0.101 176.039 176.117 0.038 0.000 1.040 295 I CA -0.711 60.624 61.300 0.058 0.000 1.171 295 I CB 1.009 39.053 38.000 0.074 0.000 1.312 295 I HN 0.331 nan 8.210 nan 0.000 0.470 296 R N 4.527 125.047 120.500 0.034 0.000 2.640 296 R HA 0.110 4.679 4.340 0.382 0.000 0.270 296 R C 0.921 177.231 176.300 0.017 0.000 1.024 296 R CA 0.106 56.222 56.100 0.026 0.000 1.085 296 R CB 0.894 31.211 30.300 0.029 0.000 0.963 296 R HN 0.658 nan 8.270 nan 0.000 0.426 297 L N 0.468 121.699 121.223 0.013 0.000 2.249 297 L HA 0.046 4.615 4.340 0.382 0.000 0.207 297 L C 0.701 177.576 176.870 0.007 0.000 1.090 297 L CA 0.710 55.553 54.840 0.006 0.000 0.802 297 L CB 0.001 42.063 42.059 0.004 0.000 0.947 297 L HN 0.621 nan 8.230 nan 0.000 0.453 298 D N -1.386 119.022 120.400 0.013 0.000 2.492 298 D HA 0.145 5.014 4.640 0.382 0.000 0.248 298 D C 0.532 176.847 176.300 0.026 0.000 1.101 298 D CA -0.458 53.552 54.000 0.017 0.000 0.840 298 D CB 2.006 42.814 40.800 0.014 0.000 1.209 298 D HN -0.035 nan 8.370 nan 0.000 0.524 299 c N 3.361 121.982 118.600 0.036 0.000 2.419 299 c HA -0.044 4.755 4.570 0.382 0.000 0.283 299 c C 2.180 176.304 174.090 0.056 0.000 1.373 299 c CA 0.391 56.751 56.329 0.051 0.000 1.781 299 c CB -0.475 42.074 42.510 0.066 0.000 1.886 299 c HN 0.618 nan 8.230 nan 0.000 0.520 300 K N 1.027 121.454 120.400 0.045 0.000 2.365 300 K HA -0.041 4.508 4.320 0.382 0.000 0.199 300 K C 0.657 177.266 176.600 0.015 0.000 1.045 300 K CA 0.806 57.111 56.287 0.029 0.000 0.962 300 K CB 0.033 32.542 32.500 0.014 0.000 0.759 300 K HN 0.702 nan 8.250 nan 0.000 0.469 301 K N -0.683 119.727 120.400 0.017 0.000 2.533 301 K HA 0.317 4.866 4.320 0.382 0.000 0.272 301 K C -0.332 176.277 176.600 0.015 0.000 0.985 301 K CA -1.076 55.218 56.287 0.012 0.000 0.876 301 K CB 1.569 34.072 32.500 0.005 0.000 1.452 301 K HN -0.154 nan 8.250 nan 0.000 0.439 302 V N -0.302 119.620 119.914 0.013 0.000 3.051 302 V HA 0.270 4.620 4.120 0.382 0.000 0.306 302 V C -0.270 175.831 176.094 0.012 0.000 1.083 302 V CA -0.680 61.629 62.300 0.014 0.000 1.104 302 V CB 0.523 32.354 31.823 0.012 0.000 1.027 302 V HN 0.760 nan 8.190 nan 0.000 0.483 303 N N 1.632 120.340 118.700 0.014 0.000 2.444 303 N HA 0.409 5.378 4.740 0.382 0.000 0.255 303 N C 1.264 176.780 175.510 0.009 0.000 1.255 303 N CA 0.810 53.867 53.050 0.012 0.000 0.933 303 N CB 0.784 39.279 38.487 0.013 0.000 1.143 303 N HN 1.515 nan 8.380 nan 0.000 0.453 304 G N -0.922 107.883 108.800 0.007 0.000 2.234 304 G HA2 -0.313 3.876 3.960 0.382 0.000 0.260 304 G HA3 -0.313 3.876 3.960 0.382 0.000 0.260 304 G C 0.352 175.254 174.900 0.005 0.000 0.987 304 G CA 0.858 45.962 45.100 0.006 0.000 0.625 304 G HN 0.888 nan 8.290 nan 0.000 0.532 305 S N 0.000 115.703 115.700 0.005 0.000 2.498 305 S HA 0.000 4.699 4.470 0.382 0.000 0.327 305 S CA 0.000 58.202 58.200 0.003 0.000 1.107 305 S CB 0.000 63.202 63.200 0.003 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517