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 3q12_1_D DATA FIRST_RESID 0 DATA SEQUENCE AMLIIETLPL LRQQIRRWRQ EGKRIALVPT MGNLHEGHMT LVDEAKTRAD DATA SEQUENCE VVVVTIFVNP LQFERPDDLA HYPRTLQEDC EKLTRHGADL VFAPAAADIY DATA SEQUENCE PAGLEKQTYV DVPALSTILE GASRPGHFRG VSTIVSKLFN LIQPDVACFG DATA SEQUENCE EKDYQQLALI RKMVADMGYD INIVGVPTVR AKDGLALSSR NGYLTEEERQ DATA SEQUENCE IAPQLSKIMW ALAEKMALGE RQIDALLEEA AAQLLRVGFT PDELFIRDAE DATA SEQUENCE TLQPLTVDSQ QAVILMAAWL GKARLIDNQL VDL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.619 177.584 0.058 0.000 1.274 0 A CA 0.000 52.062 52.037 0.042 0.000 0.836 0 A CB 0.000 19.021 19.000 0.035 0.000 0.831 1 M N 3.378 123.012 119.600 0.057 0.000 2.290 1 M HA 0.225 4.704 4.480 -0.001 0.000 0.356 1 M C -0.818 175.526 176.300 0.074 0.000 1.448 1 M CA 0.548 55.892 55.300 0.073 0.000 0.993 1 M CB -0.170 32.468 32.600 0.063 0.000 1.934 1 M HN 0.613 nan 8.290 nan 0.000 0.461 2 L N 6.627 127.908 121.223 0.097 0.000 2.395 2 L HA 0.393 4.732 4.340 -0.001 0.000 0.269 2 L C -0.378 176.540 176.870 0.081 0.000 1.133 2 L CA -0.256 54.632 54.840 0.079 0.000 0.812 2 L CB 0.779 42.886 42.059 0.080 0.000 1.125 2 L HN 0.670 nan 8.230 nan 0.000 0.452 3 I N 4.162 124.770 120.570 0.062 0.000 2.447 3 I HA 0.437 4.606 4.170 -0.001 0.000 0.287 3 I C -0.583 175.576 176.117 0.069 0.000 1.023 3 I CA -0.268 61.072 61.300 0.067 0.000 1.083 3 I CB 1.855 39.882 38.000 0.045 0.000 1.245 3 I HN 0.433 nan 8.210 nan 0.000 0.434 4 I N 5.669 126.308 120.570 0.115 0.000 2.498 4 I HA 0.298 4.467 4.170 -0.001 0.000 0.290 4 I C 0.403 176.635 176.117 0.192 0.000 1.032 4 I CA -0.266 61.120 61.300 0.144 0.000 1.073 4 I CB 2.401 40.487 38.000 0.143 0.000 1.251 4 I HN 0.652 nan 8.210 nan 0.000 0.426 5 E N 2.015 122.282 120.200 0.113 0.000 2.434 5 E HA 0.046 4.395 4.350 -0.001 0.000 0.207 5 E C 0.339 176.995 176.600 0.094 0.000 0.929 5 E CA 0.208 56.626 56.400 0.030 0.000 1.001 5 E CB 0.844 30.537 29.700 -0.013 0.000 1.016 5 E HN 0.733 nan 8.360 nan 0.000 0.502 6 T N -2.056 112.581 114.554 0.139 0.000 2.925 6 T HA 0.361 4.711 4.350 -0.001 0.000 0.285 6 T C 1.105 175.891 174.700 0.144 0.000 1.021 6 T CA -0.683 61.482 62.100 0.108 0.000 1.042 6 T CB 1.586 70.478 68.868 0.040 0.000 1.037 6 T HN -0.082 nan 8.240 nan 0.000 0.481 7 L N 1.436 122.714 121.223 0.093 0.000 2.093 7 L HA 0.075 4.414 4.340 -0.001 0.000 0.208 7 L C -0.577 176.264 176.870 -0.049 0.000 1.085 7 L CA 0.902 55.750 54.840 0.013 0.000 0.755 7 L CB -1.412 40.650 42.059 0.005 0.000 0.904 7 L HN 0.525 nan 8.230 nan 0.000 0.435 8 P HA -0.142 nan 4.420 nan 0.000 0.217 8 P C 1.898 179.158 177.300 -0.067 0.000 1.150 8 P CA 1.270 64.342 63.100 -0.047 0.000 0.832 8 P CB 0.129 31.810 31.700 -0.031 0.000 0.787 9 L N -1.665 119.525 121.223 -0.055 0.000 2.109 9 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 9 L C 2.307 179.101 176.870 -0.127 0.000 1.086 9 L CA 0.699 55.494 54.840 -0.075 0.000 0.760 9 L CB -0.857 41.178 42.059 -0.041 0.000 0.910 9 L HN -0.013 nan 8.230 nan 0.000 0.437 10 L N 0.253 121.386 121.223 -0.149 0.000 2.017 10 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 10 L C 2.735 179.453 176.870 -0.254 0.000 1.073 10 L CA 1.748 56.423 54.840 -0.276 0.000 0.745 10 L CB -0.575 41.151 42.059 -0.555 0.000 0.894 10 L HN 0.130 nan 8.230 nan 0.000 0.432 11 R N -0.892 119.491 120.500 -0.195 0.000 2.105 11 R HA -0.245 4.094 4.340 -0.001 0.000 0.239 11 R C 2.416 178.627 176.300 -0.148 0.000 1.135 11 R CA 1.972 57.982 56.100 -0.150 0.000 0.967 11 R CB -0.341 29.896 30.300 -0.106 0.000 0.861 11 R HN 0.637 nan 8.270 nan 0.000 0.442 12 Q N -0.127 119.582 119.800 -0.151 0.000 2.084 12 Q HA -0.261 4.078 4.340 -0.001 0.000 0.202 12 Q C 2.036 177.900 176.000 -0.227 0.000 0.978 12 Q CA 1.962 57.673 55.803 -0.153 0.000 0.844 12 Q CB 0.042 28.702 28.738 -0.130 0.000 0.898 12 Q HN 0.257 nan 8.270 nan 0.000 0.426 13 Q N 0.119 119.729 119.800 -0.317 0.000 2.083 13 Q HA -0.090 4.249 4.340 -0.001 0.000 0.198 13 Q C 1.879 177.518 176.000 -0.602 0.000 0.969 13 Q CA 1.313 56.782 55.803 -0.557 0.000 0.838 13 Q CB -0.130 28.209 28.738 -0.665 0.000 0.900 13 Q HN 0.414 nan 8.270 nan 0.000 0.436 14 I N 0.454 120.818 120.570 -0.343 0.000 2.226 14 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 14 I C 2.220 178.308 176.117 -0.048 0.000 1.100 14 I CA 1.457 62.689 61.300 -0.113 0.000 1.374 14 I CB -0.940 37.026 38.000 -0.057 0.000 1.057 14 I HN 0.304 nan 8.210 nan 0.000 0.413 15 R N 0.232 120.677 120.500 -0.092 0.000 2.091 15 R HA -0.217 4.122 4.340 -0.001 0.000 0.238 15 R C 2.385 178.663 176.300 -0.037 0.000 1.136 15 R CA 1.542 57.613 56.100 -0.049 0.000 0.959 15 R CB -0.367 29.897 30.300 -0.061 0.000 0.856 15 R HN 0.203 nan 8.270 nan 0.000 0.437 16 R N 0.289 120.724 120.500 -0.109 0.000 2.083 16 R HA -0.166 4.173 4.340 -0.001 0.000 0.237 16 R C 1.821 178.152 176.300 0.052 0.000 1.137 16 R CA 1.648 57.697 56.100 -0.085 0.000 0.951 16 R CB -0.385 29.791 30.300 -0.206 0.000 0.851 16 R HN 0.265 nan 8.270 nan 0.000 0.434 17 W N 0.984 122.272 121.300 -0.021 0.000 2.388 17 W HA -0.022 4.638 4.660 -0.001 0.000 0.294 17 W C 1.993 178.502 176.519 -0.017 0.000 1.212 17 W CA 0.687 58.021 57.345 -0.018 0.000 1.271 17 W CB -0.554 28.894 29.460 -0.021 0.000 1.126 17 W HN 0.161 nan 8.180 nan 0.000 0.535 18 R N 0.351 120.981 120.500 0.217 0.000 2.092 18 R HA -0.132 4.207 4.340 -0.001 0.000 0.231 18 R C 1.924 178.271 176.300 0.079 0.000 1.119 18 R CA 1.228 57.398 56.100 0.117 0.000 0.970 18 R CB -0.814 29.534 30.300 0.080 0.000 0.864 18 R HN 0.383 nan 8.270 nan 0.000 0.440 19 Q N 0.440 120.281 119.800 0.068 0.000 2.172 19 Q HA -0.102 4.237 4.340 -0.001 0.000 0.200 19 Q C 1.509 177.540 176.000 0.052 0.000 0.964 19 Q CA 1.112 56.942 55.803 0.044 0.000 0.855 19 Q CB 0.071 28.824 28.738 0.025 0.000 0.918 19 Q HN 0.435 nan 8.270 nan 0.000 0.444 20 E N -0.449 119.799 120.200 0.081 0.000 2.478 20 E HA -0.006 4.343 4.350 -0.001 0.000 0.198 20 E C 0.649 177.286 176.600 0.061 0.000 1.046 20 E CA 0.312 56.760 56.400 0.080 0.000 0.870 20 E CB 0.139 29.916 29.700 0.128 0.000 0.818 20 E HN 0.493 nan 8.360 nan 0.000 0.527 21 G N 1.991 110.825 108.800 0.057 0.000 2.147 21 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 21 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 21 G C 0.050 174.956 174.900 0.011 0.000 1.005 21 G CA -0.040 45.078 45.100 0.030 0.000 0.713 21 G HN 0.023 nan 8.290 nan 0.000 0.515 22 K N -0.004 120.406 120.400 0.015 0.000 2.270 22 K HA 0.273 4.593 4.320 -0.001 0.000 0.276 22 K C 0.770 177.323 176.600 -0.079 0.000 1.023 22 K CA -0.601 55.647 56.287 -0.066 0.000 0.955 22 K CB 1.085 33.483 32.500 -0.170 0.000 0.975 22 K HN 0.409 nan 8.250 nan 0.000 0.471 23 R N 3.164 123.600 120.500 -0.107 0.000 2.265 23 R HA 0.263 4.602 4.340 -0.001 0.000 0.314 23 R C -0.374 175.836 176.300 -0.150 0.000 1.053 23 R CA -0.234 55.808 56.100 -0.096 0.000 0.931 23 R CB 0.346 30.600 30.300 -0.078 0.000 1.024 23 R HN 0.510 nan 8.270 nan 0.000 0.457 24 I N 3.638 124.138 120.570 -0.116 0.000 2.404 24 I HA 0.389 4.558 4.170 -0.001 0.000 0.293 24 I C -0.130 175.931 176.117 -0.094 0.000 0.992 24 I CA -0.787 60.430 61.300 -0.138 0.000 1.149 24 I CB 1.976 39.946 38.000 -0.051 0.000 1.315 24 I HN 0.680 nan 8.210 nan 0.000 0.446 25 A N 6.604 129.363 122.820 -0.102 0.000 2.324 25 A HA 0.806 5.125 4.320 -0.001 0.000 0.330 25 A C -1.163 176.397 177.584 -0.039 0.000 1.165 25 A CA -0.477 51.521 52.037 -0.065 0.000 0.813 25 A CB 1.472 20.433 19.000 -0.066 0.000 1.197 25 A HN 0.584 nan 8.150 nan 0.000 0.484 26 L N 2.558 123.768 121.223 -0.021 0.000 2.365 26 L HA 0.729 5.068 4.340 -0.001 0.000 0.273 26 L C -1.180 175.649 176.870 -0.068 0.000 1.000 26 L CA -0.319 54.523 54.840 0.004 0.000 0.819 26 L CB 2.106 44.215 42.059 0.084 0.000 1.284 26 L HN 0.363 nan 8.230 nan 0.000 0.418 27 V N 6.389 126.260 119.914 -0.072 0.000 2.325 27 V HA 0.462 4.581 4.120 -0.001 0.000 0.280 27 V C -2.307 173.723 176.094 -0.107 0.000 1.016 27 V CA -1.277 60.936 62.300 -0.145 0.000 0.818 27 V CB 1.263 33.037 31.823 -0.082 0.000 1.019 27 V HN 0.707 nan 8.190 nan 0.000 0.434 28 P HA 0.455 nan 4.420 nan 0.000 0.280 28 P C -0.218 177.083 177.300 0.001 0.000 1.244 28 P CA 0.096 63.174 63.100 -0.037 0.000 0.784 28 P CB 1.168 32.878 31.700 0.015 0.000 0.913 29 T N -0.657 113.912 114.554 0.025 0.000 2.841 29 T HA 0.512 4.861 4.350 -0.001 0.000 0.296 29 T C 0.238 174.947 174.700 0.015 0.000 1.166 29 T CA -0.821 61.285 62.100 0.010 0.000 1.007 29 T CB 1.015 69.783 68.868 -0.166 0.000 1.253 29 T HN 0.143 nan 8.240 nan 0.000 0.511 30 M N 1.612 121.223 119.600 0.017 0.000 2.560 30 M HA 0.373 4.852 4.480 -0.001 0.000 0.297 30 M C 1.189 177.517 176.300 0.047 0.000 1.201 30 M CA 0.092 55.385 55.300 -0.012 0.000 0.973 30 M CB -0.306 32.235 32.600 -0.097 0.000 1.401 30 M HN 1.239 nan 8.290 nan 0.000 0.497 31 G N 1.942 110.711 108.800 -0.052 0.000 2.698 31 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.233 31 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.233 31 G C 0.104 174.984 174.900 -0.033 0.000 1.352 31 G CA -0.057 45.007 45.100 -0.060 0.000 0.879 31 G HN 0.709 nan 8.290 nan 0.000 0.567 32 N N -1.602 117.092 118.700 -0.010 0.000 2.714 32 N HA -0.148 4.591 4.740 -0.001 0.000 0.253 32 N C 0.212 175.704 175.510 -0.030 0.000 1.024 32 N CA 1.317 54.371 53.050 0.005 0.000 0.726 32 N CB -1.345 37.161 38.487 0.032 0.000 0.908 32 N HN 0.964 nan 8.380 nan 0.000 0.542 33 L N 1.590 122.735 121.223 -0.131 0.000 2.397 33 L HA 0.318 4.657 4.340 -0.001 0.000 0.271 33 L C 1.520 178.405 176.870 0.024 0.000 1.148 33 L CA -0.393 54.326 54.840 -0.201 0.000 0.825 33 L CB 0.687 42.587 42.059 -0.266 0.000 1.117 33 L HN 0.421 nan 8.230 nan 0.000 0.456 34 H N 0.741 120.011 119.070 0.333 0.000 3.160 34 H HA 0.243 4.798 4.556 -0.001 0.000 0.297 34 H C 0.123 175.499 175.328 0.079 0.000 1.605 34 H CA -0.722 55.408 56.048 0.138 0.000 1.418 34 H CB 0.921 30.731 29.762 0.080 0.000 1.846 34 H HN 0.673 nan 8.280 nan 0.000 0.754 35 E N 0.252 120.607 120.200 0.258 0.000 2.274 35 E HA -0.014 4.335 4.350 -0.001 0.000 0.194 35 E C 1.823 178.495 176.600 0.120 0.000 0.996 35 E CA 0.796 57.271 56.400 0.124 0.000 0.840 35 E CB -0.348 29.403 29.700 0.086 0.000 0.772 35 E HN 0.715 nan 8.360 nan 0.000 0.491 36 G N 0.789 109.740 108.800 0.252 0.000 2.408 36 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 36 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 36 G C 1.055 175.972 174.900 0.028 0.000 1.150 36 G CA 1.029 46.210 45.100 0.135 0.000 0.776 36 G HN 0.342 nan 8.290 nan 0.000 0.542 37 H N -0.415 118.673 119.070 0.030 0.000 2.387 37 H HA 0.005 4.560 4.556 -0.001 0.000 0.299 37 H C 2.659 177.911 175.328 -0.126 0.000 1.090 37 H CA 1.444 57.421 56.048 -0.119 0.000 1.332 37 H CB 0.066 29.674 29.762 -0.257 0.000 1.386 37 H HN 0.173 nan 8.280 nan 0.000 0.516 38 M N 0.169 119.729 119.600 -0.066 0.000 2.229 38 M HA -0.106 4.374 4.480 -0.001 0.000 0.264 38 M C 2.440 178.637 176.300 -0.173 0.000 1.063 38 M CA 1.512 56.625 55.300 -0.312 0.000 1.114 38 M CB -1.119 31.050 32.600 -0.717 0.000 1.387 38 M HN 0.456 nan 8.290 nan 0.000 0.420 39 T N -1.201 113.320 114.554 -0.054 0.000 2.867 39 T HA -0.061 4.288 4.350 -0.001 0.000 0.268 39 T C 1.944 176.650 174.700 0.009 0.000 1.057 39 T CA 0.848 62.951 62.100 0.004 0.000 1.136 39 T CB -0.592 68.293 68.868 0.028 0.000 0.874 39 T HN 0.368 nan 8.240 nan 0.000 0.466 40 L N 0.690 121.914 121.223 0.002 0.000 2.046 40 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 40 L C 2.972 179.837 176.870 -0.008 0.000 1.077 40 L CA 1.012 55.852 54.840 -0.000 0.000 0.747 40 L CB -0.825 41.234 42.059 -0.000 0.000 0.896 40 L HN 0.187 nan 8.230 nan 0.000 0.432 41 V N -0.192 119.714 119.914 -0.013 0.000 2.358 41 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 41 V C 2.116 178.228 176.094 0.029 0.000 1.047 41 V CA 1.843 64.144 62.300 0.000 0.000 1.035 41 V CB -0.539 31.283 31.823 -0.001 0.000 0.658 41 V HN 0.414 nan 8.190 nan 0.000 0.452 42 D N -0.266 120.164 120.400 0.050 0.000 2.144 42 D HA -0.172 4.467 4.640 -0.001 0.000 0.199 42 D C 2.170 178.493 176.300 0.038 0.000 0.984 42 D CA 1.373 55.417 54.000 0.074 0.000 0.834 42 D CB -0.119 40.743 40.800 0.104 0.000 0.955 42 D HN 0.503 nan 8.370 nan 0.000 0.465 43 E N 0.963 121.179 120.200 0.026 0.000 2.072 43 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 43 E C 1.908 178.511 176.600 0.004 0.000 0.985 43 E CA 1.324 57.735 56.400 0.018 0.000 0.801 43 E CB -0.276 29.436 29.700 0.021 0.000 0.750 43 E HN 0.142 nan 8.360 nan 0.000 0.452 44 A N 1.022 123.839 122.820 -0.005 0.000 1.933 44 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 44 A C 2.024 179.593 177.584 -0.025 0.000 1.175 44 A CA 1.591 53.615 52.037 -0.021 0.000 0.628 44 A CB -0.462 18.519 19.000 -0.031 0.000 0.814 44 A HN 0.088 nan 8.150 nan 0.000 0.444 45 K N -0.172 120.220 120.400 -0.013 0.000 2.147 45 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 45 K C 2.063 178.650 176.600 -0.021 0.000 1.049 45 K CA 1.777 58.053 56.287 -0.019 0.000 0.936 45 K CB -0.807 31.694 32.500 0.002 0.000 0.722 45 K HN 0.754 nan 8.250 nan 0.000 0.446 46 T N -1.852 112.696 114.554 -0.011 0.000 3.118 46 T HA 0.027 4.376 4.350 -0.001 0.000 0.260 46 T C 1.564 176.253 174.700 -0.018 0.000 1.139 46 T CA 0.469 62.562 62.100 -0.011 0.000 1.085 46 T CB 0.063 68.931 68.868 -0.001 0.000 0.934 46 T HN 0.164 nan 8.240 nan 0.000 0.518 47 R N 0.122 120.607 120.500 -0.026 0.000 2.509 47 R HA 0.687 5.026 4.340 -0.001 0.000 0.297 47 R C 0.252 176.525 176.300 -0.045 0.000 0.951 47 R CA 0.166 56.249 56.100 -0.029 0.000 1.103 47 R CB 1.142 31.429 30.300 -0.021 0.000 1.283 47 R HN 0.434 nan 8.270 nan 0.000 0.534 48 A N -0.287 122.496 122.820 -0.060 0.000 2.588 48 A HA 0.335 4.654 4.320 -0.001 0.000 0.290 48 A C -0.788 176.730 177.584 -0.111 0.000 1.136 48 A CA -0.754 51.231 52.037 -0.088 0.000 0.681 48 A CB 1.171 20.108 19.000 -0.103 0.000 1.282 48 A HN -0.058 nan 8.150 nan 0.000 0.421 49 D N -0.654 119.656 120.400 -0.151 0.000 2.183 49 D HA 0.122 4.762 4.640 -0.001 0.000 0.205 49 D C 0.846 176.993 176.300 -0.256 0.000 0.962 49 D CA 2.247 56.140 54.000 -0.177 0.000 0.849 49 D CB 0.190 40.880 40.800 -0.185 0.000 0.978 49 D HN 0.675 nan 8.370 nan 0.000 0.488 50 V N -1.272 118.423 119.914 -0.366 0.000 2.735 50 V HA 0.637 4.756 4.120 -0.001 0.000 0.310 50 V C -0.385 175.512 176.094 -0.328 0.000 1.061 50 V CA -0.987 61.021 62.300 -0.487 0.000 0.913 50 V CB 2.510 33.668 31.823 -1.109 0.000 1.005 50 V HN -0.253 nan 8.190 nan 0.000 0.428 51 V N 4.121 123.907 119.914 -0.214 0.000 2.409 51 V HA 0.535 4.654 4.120 -0.001 0.000 0.291 51 V C -0.114 175.957 176.094 -0.039 0.000 1.020 51 V CA -0.490 61.747 62.300 -0.105 0.000 0.848 51 V CB 1.670 33.461 31.823 -0.054 0.000 0.990 51 V HN 0.797 nan 8.190 nan 0.000 0.430 52 V N 5.872 125.788 119.914 0.003 0.000 2.398 52 V HA 0.479 4.598 4.120 -0.001 0.000 0.286 52 V C -0.140 175.995 176.094 0.069 0.000 1.026 52 V CA -0.511 61.842 62.300 0.089 0.000 0.868 52 V CB 1.869 33.776 31.823 0.139 0.000 0.982 52 V HN 0.616 nan 8.190 nan 0.000 0.443 53 V N 4.203 124.167 119.914 0.083 0.000 2.417 53 V HA 0.526 4.645 4.120 -0.001 0.000 0.291 53 V C 0.377 176.530 176.094 0.099 0.000 1.024 53 V CA -0.506 61.828 62.300 0.057 0.000 0.861 53 V CB 2.041 33.879 31.823 0.024 0.000 0.985 53 V HN 1.000 nan 8.190 nan 0.000 0.436 54 T N 2.809 117.420 114.554 0.095 0.000 2.875 54 T HA 0.786 5.135 4.350 -0.001 0.000 0.284 54 T C -0.561 174.167 174.700 0.047 0.000 0.995 54 T CA -0.515 61.660 62.100 0.124 0.000 1.060 54 T CB 1.337 70.317 68.868 0.187 0.000 0.967 54 T HN 0.385 nan 8.240 nan 0.000 0.476 55 I N 3.341 123.921 120.570 0.018 0.000 2.420 55 I HA 0.519 4.688 4.170 -0.001 0.000 0.282 55 I C -1.305 174.851 176.117 0.066 0.000 1.019 55 I CA -0.709 60.594 61.300 0.005 0.000 1.130 55 I CB 1.129 39.114 38.000 -0.025 0.000 1.262 55 I HN 0.655 nan 8.210 nan 0.000 0.454 56 F N 7.054 126.941 119.950 -0.105 0.000 2.839 56 F HA 0.384 4.910 4.527 -0.001 0.000 0.344 56 F C -1.095 174.659 175.800 -0.076 0.000 1.242 56 F CA -0.752 57.177 58.000 -0.118 0.000 1.091 56 F CB 1.212 40.126 39.000 -0.143 0.000 1.374 56 F HN -0.024 nan 8.300 nan 0.000 0.553 57 V N 5.389 124.929 119.914 -0.622 0.000 2.397 57 V HA 0.102 4.221 4.120 -0.001 0.000 0.262 57 V C 0.141 175.686 176.094 -0.915 0.000 1.047 57 V CA -0.286 61.636 62.300 -0.630 0.000 1.003 57 V CB 0.350 31.876 31.823 -0.494 0.000 1.037 57 V HN 0.651 nan 8.190 nan 0.000 0.480 58 N N 8.706 127.085 118.700 -0.534 0.000 2.439 58 N HA 0.260 4.999 4.740 -0.001 0.000 0.243 58 N C -1.230 174.332 175.510 0.088 0.000 1.088 58 N CA -2.113 50.746 53.050 -0.318 0.000 0.940 58 N CB 1.480 39.984 38.487 0.028 0.000 1.180 58 N HN 0.236 nan 8.380 nan 0.000 0.505 59 P HA -0.141 nan 4.420 nan 0.000 0.222 59 P C 1.262 178.637 177.300 0.126 0.000 1.147 59 P CA 0.463 63.624 63.100 0.101 0.000 0.790 59 P CB 0.380 32.109 31.700 0.048 0.000 0.780 60 L N 0.364 121.631 121.223 0.073 0.000 2.376 60 L HA -0.067 4.272 4.340 -0.001 0.000 0.219 60 L C 2.125 178.983 176.870 -0.021 0.000 1.133 60 L CA 1.593 56.400 54.840 -0.055 0.000 0.816 60 L CB -1.051 40.915 42.059 -0.155 0.000 0.933 60 L HN 0.042 nan 8.230 nan 0.000 0.449 61 Q N -2.372 117.431 119.800 0.004 0.000 2.247 61 Q HA 0.077 4.416 4.340 -0.001 0.000 0.204 61 Q C -0.400 175.497 176.000 -0.172 0.000 0.872 61 Q CA -0.181 55.532 55.803 -0.149 0.000 0.951 61 Q CB -0.055 28.496 28.738 -0.312 0.000 1.099 61 Q HN 0.284 nan 8.270 nan 0.000 0.501 62 F N 1.893 121.833 119.950 -0.017 0.000 2.405 62 F HA 0.251 4.777 4.527 -0.002 0.000 0.355 62 F C 0.915 176.708 175.800 -0.012 0.000 1.121 62 F CA -0.774 57.222 58.000 -0.006 0.000 1.112 62 F CB 1.709 40.692 39.000 -0.028 0.000 1.126 62 F HN -0.026 nan 8.300 nan 0.000 0.481 63 E N 1.575 121.833 120.200 0.096 0.000 2.110 63 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 63 E C 0.268 176.914 176.600 0.076 0.000 0.988 63 E CA 1.132 57.564 56.400 0.054 0.000 0.804 63 E CB 0.027 29.736 29.700 0.015 0.000 0.745 63 E HN 0.445 nan 8.360 nan 0.000 0.458 64 R N 0.087 120.661 120.500 0.123 0.000 2.439 64 R HA 0.290 4.629 4.340 -0.001 0.000 0.310 64 R C -2.282 174.072 176.300 0.091 0.000 0.955 64 R CA -1.773 54.383 56.100 0.093 0.000 0.853 64 R CB 1.129 31.480 30.300 0.085 0.000 1.171 64 R HN -0.160 nan 8.270 nan 0.000 0.449 65 P HA -0.200 nan 4.420 nan 0.000 0.216 65 P C -0.043 177.234 177.300 -0.038 0.000 1.150 65 P CA 1.360 64.459 63.100 -0.001 0.000 0.843 65 P CB 0.227 31.923 31.700 -0.007 0.000 0.787 66 D N -0.818 119.584 120.400 0.004 0.000 2.312 66 D HA -0.121 4.518 4.640 -0.001 0.000 0.211 66 D C 1.783 178.119 176.300 0.060 0.000 0.964 66 D CA 0.574 54.578 54.000 0.008 0.000 0.877 66 D CB -0.549 40.306 40.800 0.091 0.000 0.924 66 D HN 0.104 nan 8.370 nan 0.000 0.515 67 D N 0.191 120.642 120.400 0.085 0.000 2.221 67 D HA -0.136 4.503 4.640 -0.001 0.000 0.204 67 D C 1.899 178.086 176.300 -0.187 0.000 0.982 67 D CA 0.342 54.402 54.000 0.100 0.000 0.857 67 D CB 0.003 40.977 40.800 0.291 0.000 0.934 67 D HN 0.166 nan 8.370 nan 0.000 0.475 68 L N 0.882 121.848 121.223 -0.427 0.000 1.989 68 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 68 L C 2.337 179.027 176.870 -0.300 0.000 1.071 68 L CA 2.252 56.747 54.840 -0.575 0.000 0.749 68 L CB -0.818 40.965 42.059 -0.460 0.000 0.890 68 L HN 0.017 nan 8.230 nan 0.000 0.431 69 A N -1.829 120.829 122.820 -0.269 0.000 2.024 69 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 69 A C 1.893 179.247 177.584 -0.382 0.000 1.164 69 A CA 1.808 53.644 52.037 -0.336 0.000 0.643 69 A CB -0.820 17.919 19.000 -0.436 0.000 0.806 69 A HN 0.709 nan 8.150 nan 0.000 0.451 70 H N -3.566 115.482 119.070 -0.037 0.000 2.586 70 H HA 0.143 4.698 4.556 -0.001 0.000 0.273 70 H C -0.483 174.848 175.328 0.005 0.000 0.997 70 H CA -0.425 55.617 56.048 -0.009 0.000 1.177 70 H CB -0.172 29.592 29.762 0.004 0.000 1.471 70 H HN 0.572 nan 8.280 nan 0.000 0.538 71 Y N 4.071 124.347 120.300 -0.039 0.000 2.442 71 Y HA 0.146 4.696 4.550 -0.001 0.000 0.330 71 Y C -1.948 173.949 175.900 -0.005 0.000 1.129 71 Y CA -2.311 55.777 58.100 -0.019 0.000 1.365 71 Y CB 0.673 39.062 38.460 -0.119 0.000 1.233 71 Y HN -0.004 nan 8.280 nan 0.000 0.529 72 P HA 0.085 nan 4.420 nan 0.000 0.267 72 P C -1.191 176.120 177.300 0.019 0.000 1.205 72 P CA 0.284 63.302 63.100 -0.137 0.000 0.765 72 P CB 0.499 32.078 31.700 -0.202 0.000 0.828 73 R N 2.190 122.707 120.500 0.028 0.000 2.360 73 R HA 0.448 4.787 4.340 -0.001 0.000 0.318 73 R C 0.003 176.312 176.300 0.014 0.000 0.950 73 R CA -0.353 55.770 56.100 0.038 0.000 0.837 73 R CB 0.919 31.233 30.300 0.023 0.000 1.165 73 R HN 0.487 nan 8.270 nan 0.000 0.458 74 T N -0.154 114.408 114.554 0.013 0.000 3.839 74 T HA 0.078 4.427 4.350 -0.001 0.000 0.230 74 T C 0.768 175.468 174.700 0.000 0.000 1.095 74 T CA -0.503 61.599 62.100 0.004 0.000 1.470 74 T CB 0.074 68.943 68.868 0.002 0.000 0.881 74 T HN 0.288 nan 8.240 nan 0.000 0.637 75 L N 1.373 122.596 121.223 0.000 0.000 2.083 75 L HA 0.075 4.414 4.340 -0.001 0.000 0.209 75 L C 2.636 179.506 176.870 -0.000 0.000 1.083 75 L CA 1.952 56.790 54.840 -0.003 0.000 0.752 75 L CB -0.410 41.647 42.059 -0.004 0.000 0.899 75 L HN 0.621 nan 8.230 nan 0.000 0.433 76 Q N -0.736 119.066 119.800 0.003 0.000 2.050 76 Q HA -0.253 4.086 4.340 -0.001 0.000 0.202 76 Q C 1.963 177.969 176.000 0.010 0.000 0.980 76 Q CA 2.040 57.848 55.803 0.007 0.000 0.840 76 Q CB 0.034 28.777 28.738 0.008 0.000 0.898 76 Q HN 0.573 nan 8.270 nan 0.000 0.424 77 E N 0.627 120.832 120.200 0.009 0.000 2.106 77 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 77 E C 1.633 178.238 176.600 0.009 0.000 0.984 77 E CA 1.372 57.780 56.400 0.012 0.000 0.806 77 E CB -0.039 29.669 29.700 0.012 0.000 0.750 77 E HN 0.393 nan 8.360 nan 0.000 0.458 78 D N -0.153 120.245 120.400 -0.004 0.000 2.123 78 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 78 D C 1.757 178.055 176.300 -0.004 0.000 0.992 78 D CA 0.955 54.942 54.000 -0.021 0.000 0.833 78 D CB -0.498 40.278 40.800 -0.041 0.000 0.954 78 D HN 0.233 nan 8.370 nan 0.000 0.455 79 C N 0.892 120.196 119.300 0.007 0.000 2.450 79 C HA -0.024 4.435 4.460 -0.001 0.000 0.279 79 C C 2.492 177.501 174.990 0.031 0.000 1.335 79 C CA -0.015 59.015 59.018 0.019 0.000 1.749 79 C CB -0.504 27.247 27.740 0.019 0.000 1.963 79 C HN 0.365 nan 8.230 nan 0.000 0.501 80 E N 1.717 121.936 120.200 0.031 0.000 2.051 80 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 80 E C 2.007 178.645 176.600 0.063 0.000 0.991 80 E CA 1.450 57.874 56.400 0.040 0.000 0.799 80 E CB -0.142 29.578 29.700 0.034 0.000 0.748 80 E HN 0.612 nan 8.360 nan 0.000 0.449 81 K N 0.162 120.603 120.400 0.070 0.000 2.026 81 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 81 K C 2.488 179.189 176.600 0.168 0.000 1.048 81 K CA 1.169 57.530 56.287 0.124 0.000 0.929 81 K CB -0.201 32.341 32.500 0.070 0.000 0.713 81 K HN 0.150 nan 8.250 nan 0.000 0.439 82 L N 0.795 122.071 121.223 0.088 0.000 2.083 82 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 82 L C 2.442 179.372 176.870 0.101 0.000 1.083 82 L CA 1.228 56.121 54.840 0.088 0.000 0.752 82 L CB -0.814 41.271 42.059 0.044 0.000 0.899 82 L HN 0.230 nan 8.230 nan 0.000 0.433 83 T N -0.716 113.883 114.554 0.076 0.000 2.684 83 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 83 T C 2.064 176.792 174.700 0.048 0.000 1.036 83 T CA 1.269 63.403 62.100 0.056 0.000 1.148 83 T CB -0.186 68.707 68.868 0.042 0.000 0.863 83 T HN 0.261 nan 8.240 nan 0.000 0.436 84 R N 0.106 120.639 120.500 0.055 0.000 2.096 84 R HA -0.056 4.283 4.340 -0.001 0.000 0.235 84 R C 2.031 178.258 176.300 -0.122 0.000 1.127 84 R CA 1.103 57.188 56.100 -0.024 0.000 0.968 84 R CB -0.229 30.058 30.300 -0.023 0.000 0.861 84 R HN 0.569 nan 8.270 nan 0.000 0.440 85 H N -1.125 117.955 119.070 0.016 0.000 2.539 85 H HA 0.099 4.654 4.556 -0.002 0.000 0.267 85 H C 0.931 176.265 175.328 0.009 0.000 0.982 85 H CA 0.769 56.826 56.048 0.014 0.000 1.146 85 H CB 0.754 30.527 29.762 0.019 0.000 1.382 85 H HN 0.476 nan 8.280 nan 0.000 0.577 86 G N 1.091 109.936 108.800 0.075 0.000 2.137 86 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.237 86 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.237 86 G C 0.486 175.412 174.900 0.044 0.000 1.002 86 G CA 0.183 45.308 45.100 0.043 0.000 0.702 86 G HN 0.640 nan 8.290 nan 0.000 0.515 87 A N -0.210 122.647 122.820 0.061 0.000 2.498 87 A HA 0.498 4.817 4.320 -0.001 0.000 0.239 87 A C 1.233 178.850 177.584 0.054 0.000 1.068 87 A CA 0.861 52.927 52.037 0.049 0.000 0.766 87 A CB 0.312 19.346 19.000 0.057 0.000 1.003 87 A HN 0.320 nan 8.150 nan 0.000 0.497 88 D N -0.043 120.386 120.400 0.049 0.000 2.240 88 D HA 0.104 4.743 4.640 -0.001 0.000 0.206 88 D C -0.130 176.284 176.300 0.189 0.000 0.963 88 D CA 1.007 55.063 54.000 0.093 0.000 0.863 88 D CB 0.269 41.077 40.800 0.012 0.000 0.973 88 D HN 0.358 nan 8.370 nan 0.000 0.501 89 L N 0.692 122.029 121.223 0.190 0.000 2.543 89 L HA 0.291 4.631 4.340 -0.001 0.000 0.265 89 L C -1.629 175.340 176.870 0.165 0.000 0.945 89 L CA -0.670 54.301 54.840 0.217 0.000 0.869 89 L CB 2.338 44.609 42.059 0.354 0.000 1.294 89 L HN -0.364 nan 8.230 nan 0.000 0.405 90 V N 5.101 125.099 119.914 0.141 0.000 2.370 90 V HA 0.437 4.557 4.120 -0.001 0.000 0.283 90 V C -0.727 175.481 176.094 0.190 0.000 1.023 90 V CA -0.335 62.044 62.300 0.130 0.000 0.857 90 V CB 1.284 33.153 31.823 0.076 0.000 0.985 90 V HN 0.633 nan 8.190 nan 0.000 0.443 91 F N 5.193 125.158 119.950 0.026 0.000 2.361 91 F HA 0.745 5.271 4.527 -0.001 0.000 0.364 91 F C 0.268 176.073 175.800 0.007 0.000 1.117 91 F CA -1.344 56.659 58.000 0.005 0.000 1.071 91 F CB 1.114 40.112 39.000 -0.003 0.000 1.188 91 F HN 0.493 nan 8.300 nan 0.000 0.464 92 A N 8.836 131.439 122.820 -0.363 0.000 2.978 92 A HA 0.517 4.836 4.320 -0.001 0.000 0.341 92 A C -2.876 174.467 177.584 -0.402 0.000 1.105 92 A CA -1.230 50.614 52.037 -0.321 0.000 0.819 92 A CB -0.334 18.604 19.000 -0.103 0.000 1.080 92 A HN 0.485 nan 8.150 nan 0.000 0.476 93 P HA 0.517 nan 4.420 nan 0.000 0.281 93 P C -0.077 177.117 177.300 -0.177 0.000 1.264 93 P CA -0.201 62.591 63.100 -0.514 0.000 0.824 93 P CB 1.524 32.719 31.700 -0.843 0.000 1.092 94 A N 1.118 123.878 122.820 -0.100 0.000 2.354 94 A HA 0.479 4.798 4.320 -0.001 0.000 0.269 94 A C 1.612 179.243 177.584 0.078 0.000 1.109 94 A CA 0.071 52.122 52.037 0.023 0.000 0.800 94 A CB -0.054 18.947 19.000 0.003 0.000 1.045 94 A HN 0.566 nan 8.150 nan 0.000 0.489 95 A N 2.147 125.120 122.820 0.254 0.000 1.986 95 A HA 0.046 4.365 4.320 -0.001 0.000 0.220 95 A C 2.286 179.970 177.584 0.167 0.000 1.171 95 A CA 2.461 54.699 52.037 0.335 0.000 0.640 95 A CB -0.902 18.279 19.000 0.302 0.000 0.811 95 A HN 1.717 nan 8.150 nan 0.000 0.451 96 A N -0.372 122.507 122.820 0.098 0.000 1.972 96 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 96 A C 1.679 179.280 177.584 0.029 0.000 1.169 96 A CA 1.865 53.943 52.037 0.068 0.000 0.635 96 A CB -0.406 18.620 19.000 0.043 0.000 0.810 96 A HN 0.460 nan 8.150 nan 0.000 0.446 97 D N -0.599 119.789 120.400 -0.021 0.000 2.289 97 D HA 0.014 4.653 4.640 -0.001 0.000 0.207 97 D C 1.677 177.903 176.300 -0.122 0.000 0.966 97 D CA 0.465 54.433 54.000 -0.053 0.000 0.868 97 D CB 0.004 40.771 40.800 -0.055 0.000 0.943 97 D HN 0.345 nan 8.370 nan 0.000 0.514 98 I N -0.425 119.996 120.570 -0.248 0.000 2.703 98 I HA -0.117 4.052 4.170 -0.001 0.000 0.259 98 I C 0.192 176.038 176.117 -0.451 0.000 1.151 98 I CA 0.827 61.837 61.300 -0.484 0.000 1.470 98 I CB -0.250 37.170 38.000 -0.967 0.000 1.112 98 I HN -0.049 nan 8.210 nan 0.000 0.437 99 Y N 1.750 122.072 120.300 0.037 0.000 2.480 99 Y HA 0.332 4.881 4.550 -0.001 0.000 0.356 99 Y C -1.437 174.489 175.900 0.043 0.000 0.922 99 Y CA -2.909 55.224 58.100 0.056 0.000 1.146 99 Y CB -0.376 38.139 38.460 0.091 0.000 1.185 99 Y HN 0.055 nan 8.280 nan 0.000 0.624 100 P HA -0.103 nan 4.420 nan 0.000 0.222 100 P C 1.085 178.439 177.300 0.089 0.000 1.147 100 P CA 1.249 64.404 63.100 0.092 0.000 0.790 100 P CB 0.452 32.184 31.700 0.053 0.000 0.780 101 A N -0.672 122.212 122.820 0.106 0.000 2.307 101 A HA 0.530 4.849 4.320 -0.001 0.000 0.218 101 A C 1.091 178.720 177.584 0.074 0.000 1.228 101 A CA 0.455 52.541 52.037 0.080 0.000 0.857 101 A CB -0.869 18.177 19.000 0.076 0.000 0.897 101 A HN 0.373 nan 8.150 nan 0.000 0.495 102 G N -1.293 107.564 108.800 0.094 0.000 2.796 102 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.571 102 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.571 102 G C 0.410 175.311 174.900 0.001 0.000 1.370 102 G CA -0.201 44.932 45.100 0.056 0.000 0.856 102 G HN 0.478 nan 8.290 nan 0.000 0.538 103 L N -0.264 120.922 121.223 -0.061 0.000 2.354 103 L HA 0.147 4.486 4.340 -0.001 0.000 0.212 103 L C 2.650 179.468 176.870 -0.087 0.000 1.091 103 L CA 0.868 55.611 54.840 -0.162 0.000 0.828 103 L CB -0.408 41.545 42.059 -0.177 0.000 0.973 103 L HN 0.548 nan 8.230 nan 0.000 0.461 104 E N 0.797 120.976 120.200 -0.036 0.000 2.106 104 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 104 E C 1.353 177.968 176.600 0.024 0.000 0.984 104 E CA 1.052 57.444 56.400 -0.013 0.000 0.806 104 E CB 0.091 29.788 29.700 -0.004 0.000 0.750 104 E HN 0.222 nan 8.360 nan 0.000 0.458 105 K N 0.909 121.330 120.400 0.035 0.000 2.414 105 K HA 0.094 4.413 4.320 -0.001 0.000 0.204 105 K C 0.342 176.988 176.600 0.077 0.000 1.026 105 K CA -0.243 56.082 56.287 0.062 0.000 1.108 105 K CB 0.469 32.997 32.500 0.046 0.000 0.855 105 K HN 0.020 nan 8.250 nan 0.000 0.517 106 Q N 1.554 121.399 119.800 0.075 0.000 2.300 106 Q HA 0.023 4.362 4.340 -0.001 0.000 0.280 106 Q C -0.629 175.461 176.000 0.149 0.000 1.033 106 Q CA 0.615 56.481 55.803 0.105 0.000 0.903 106 Q CB 0.493 29.263 28.738 0.053 0.000 1.195 106 Q HN 0.001 nan 8.270 nan 0.000 0.386 107 T N 5.558 120.174 114.554 0.103 0.000 2.934 107 T HA 0.200 4.549 4.350 -0.001 0.000 0.306 107 T C -0.616 174.145 174.700 0.101 0.000 1.042 107 T CA 0.586 62.702 62.100 0.027 0.000 1.145 107 T CB -0.305 68.567 68.868 0.006 0.000 0.982 107 T HN 0.523 nan 8.240 nan 0.000 0.544 108 Y N 0.075 120.398 120.300 0.038 0.000 2.576 108 Y HA 0.786 5.335 4.550 -0.001 0.000 0.346 108 Y C -1.158 174.764 175.900 0.037 0.000 1.018 108 Y CA -1.694 56.427 58.100 0.035 0.000 1.050 108 Y CB 0.947 39.415 38.460 0.014 0.000 1.280 108 Y HN 0.281 nan 8.280 nan 0.000 0.474 109 V N 2.474 122.536 119.914 0.248 0.000 2.487 109 V HA 0.361 4.480 4.120 -0.001 0.000 0.298 109 V C -1.080 175.140 176.094 0.210 0.000 1.028 109 V CA -0.666 61.730 62.300 0.160 0.000 0.860 109 V CB 1.457 33.349 31.823 0.115 0.000 0.991 109 V HN 0.922 nan 8.190 nan 0.000 0.427 110 D N 3.027 123.540 120.400 0.188 0.000 2.649 110 D HA 0.470 5.109 4.640 -0.001 0.000 0.249 110 D C -1.323 175.024 176.300 0.078 0.000 1.112 110 D CA -0.289 53.800 54.000 0.149 0.000 0.850 110 D CB 2.783 43.710 40.800 0.211 0.000 1.399 110 D HN 0.312 nan 8.370 nan 0.000 0.503 111 V N 5.181 125.118 119.914 0.038 0.000 2.304 111 V HA 0.274 4.393 4.120 -0.001 0.000 0.269 111 V C -2.108 173.981 176.094 -0.008 0.000 1.036 111 V CA -1.539 60.762 62.300 0.002 0.000 0.840 111 V CB 0.926 32.724 31.823 -0.042 0.000 1.036 111 V HN 0.456 nan 8.190 nan 0.000 0.466 112 P HA 0.193 nan 4.420 nan 0.000 0.267 112 P C 0.838 178.124 177.300 -0.025 0.000 1.200 112 P CA 1.261 64.360 63.100 -0.001 0.000 0.772 112 P CB 0.864 32.568 31.700 0.006 0.000 0.855 113 A N 2.164 124.971 122.820 -0.022 0.000 1.344 113 A HA -0.310 4.009 4.320 -0.001 0.000 0.222 113 A C 1.668 179.210 177.584 -0.070 0.000 0.391 113 A CA 1.863 53.878 52.037 -0.036 0.000 1.096 113 A CB -2.668 16.311 19.000 -0.035 0.000 1.468 113 A HN 0.498 nan 8.150 nan 0.000 0.722 114 L N 1.245 122.404 121.223 -0.107 0.000 2.261 114 L HA -0.164 4.175 4.340 -0.001 0.000 0.216 114 L C 2.724 179.428 176.870 -0.278 0.000 1.114 114 L CA 1.988 56.711 54.840 -0.195 0.000 0.777 114 L CB -0.330 41.591 42.059 -0.230 0.000 0.910 114 L HN 0.923 nan 8.230 nan 0.000 0.440 115 S N -2.465 113.143 115.700 -0.153 0.000 2.496 115 S HA -0.069 4.400 4.470 -0.001 0.000 0.224 115 S C 1.580 176.253 174.600 0.123 0.000 0.996 115 S CA 0.871 59.051 58.200 -0.034 0.000 0.927 115 S CB -0.220 63.007 63.200 0.046 0.000 0.774 115 S HN 0.542 nan 8.310 nan 0.000 0.524 116 T N -0.405 114.174 114.554 0.042 0.000 3.016 116 T HA 0.429 4.778 4.350 -0.001 0.000 0.271 116 T C 0.546 175.265 174.700 0.031 0.000 0.968 116 T CA -0.409 61.727 62.100 0.061 0.000 0.891 116 T CB -0.610 68.280 68.868 0.036 0.000 1.149 116 T HN 0.592 nan 8.240 nan 0.000 0.524 117 I N 0.264 120.828 120.570 -0.011 0.000 2.797 117 I HA 0.577 4.746 4.170 -0.001 0.000 0.310 117 I C 0.943 177.029 176.117 -0.052 0.000 0.990 117 I CA -1.306 59.969 61.300 -0.041 0.000 1.228 117 I CB 0.653 38.608 38.000 -0.075 0.000 1.406 117 I HN 0.096 nan 8.210 nan 0.000 0.534 118 L N -0.191 120.965 121.223 -0.112 0.000 5.352 118 L HA -0.358 3.981 4.340 -0.001 0.000 0.053 118 L C 1.941 178.809 176.870 -0.003 0.000 2.872 118 L CA 1.569 56.312 54.840 -0.161 0.000 1.575 118 L CB -1.443 40.429 42.059 -0.311 0.000 2.871 118 L HN 0.780 nan 8.230 nan 0.000 0.934 119 E N 0.175 120.413 120.200 0.062 0.000 2.209 119 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 119 E C 1.770 178.496 176.600 0.211 0.000 0.993 119 E CA 1.216 57.709 56.400 0.154 0.000 0.819 119 E CB -0.234 29.616 29.700 0.250 0.000 0.745 119 E HN 0.687 nan 8.360 nan 0.000 0.477 120 G N 0.365 109.358 108.800 0.322 0.000 2.511 120 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.217 120 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.217 120 G C 1.553 176.539 174.900 0.143 0.000 1.133 120 G CA 0.537 45.840 45.100 0.337 0.000 0.792 120 G HN 0.301 nan 8.290 nan 0.000 0.539 121 A N 1.179 124.053 122.820 0.089 0.000 2.019 121 A HA 0.037 4.356 4.320 -0.001 0.000 0.219 121 A C 2.479 180.088 177.584 0.042 0.000 1.164 121 A CA 2.189 54.259 52.037 0.054 0.000 0.644 121 A CB -0.300 18.725 19.000 0.042 0.000 0.805 121 A HN 0.677 nan 8.150 nan 0.000 0.449 122 S N -1.888 113.834 115.700 0.036 0.000 2.539 122 S HA 0.306 4.775 4.470 -0.001 0.000 0.221 122 S C 0.604 175.201 174.600 -0.005 0.000 0.987 122 S CA -0.496 57.716 58.200 0.019 0.000 0.929 122 S CB 0.151 63.364 63.200 0.023 0.000 0.832 122 S HN 0.468 nan 8.310 nan 0.000 0.492 123 R N 1.919 122.412 120.500 -0.011 0.000 2.644 123 R HA 0.351 4.690 4.340 -0.001 0.000 0.271 123 R C -3.230 173.063 176.300 -0.011 0.000 1.687 123 R CA -1.573 54.498 56.100 -0.049 0.000 1.655 123 R CB 0.946 31.152 30.300 -0.156 0.000 1.285 123 R HN 0.223 nan 8.270 nan 0.000 0.643 124 P HA 0.046 nan 4.420 nan 0.000 0.267 124 P C 0.896 178.186 177.300 -0.016 0.000 1.209 124 P CA 0.825 63.923 63.100 -0.003 0.000 0.763 124 P CB 1.026 32.721 31.700 -0.008 0.000 0.816 125 G N 2.264 111.049 108.800 -0.024 0.000 2.234 125 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.260 125 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.260 125 G C 1.134 175.995 174.900 -0.064 0.000 0.987 125 G CA 0.794 45.859 45.100 -0.060 0.000 0.625 125 G HN 0.649 nan 8.290 nan 0.000 0.532 126 H N -0.067 118.907 119.070 -0.159 0.000 2.267 126 H HA 0.063 4.618 4.556 -0.001 0.000 0.297 126 H C 2.277 177.452 175.328 -0.254 0.000 1.080 126 H CA 2.522 58.393 56.048 -0.295 0.000 1.278 126 H CB -0.424 29.037 29.762 -0.501 0.000 1.365 126 H HN 0.406 nan 8.280 nan 0.000 0.489 127 F N 0.537 120.339 119.950 -0.246 0.000 2.259 127 F HA 0.042 4.568 4.527 -0.002 0.000 0.298 127 F C 2.860 178.540 175.800 -0.200 0.000 1.088 127 F CA 1.184 59.013 58.000 -0.285 0.000 1.358 127 F CB -0.498 38.437 39.000 -0.110 0.000 1.040 127 F HN 0.171 nan 8.300 nan 0.000 0.505 128 R N 0.591 121.105 120.500 0.024 0.000 2.103 128 R HA -0.158 4.181 4.340 -0.001 0.000 0.242 128 R C 2.428 178.709 176.300 -0.031 0.000 1.142 128 R CA 1.752 57.847 56.100 -0.008 0.000 0.960 128 R CB -1.002 29.250 30.300 -0.081 0.000 0.858 128 R HN 0.359 nan 8.270 nan 0.000 0.439 129 G N -0.025 108.714 108.800 -0.102 0.000 2.422 129 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.218 129 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.218 129 G C 1.401 176.265 174.900 -0.060 0.000 1.146 129 G CA 0.794 45.846 45.100 -0.080 0.000 0.769 129 G HN 0.236 nan 8.290 nan 0.000 0.547 130 V N 1.896 121.721 119.914 -0.148 0.000 2.270 130 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 130 V C 3.258 179.325 176.094 -0.045 0.000 1.043 130 V CA 2.351 64.593 62.300 -0.097 0.000 1.014 130 V CB -0.602 31.157 31.823 -0.106 0.000 0.645 130 V HN 0.581 nan 8.190 nan 0.000 0.447 131 S N -0.473 115.211 115.700 -0.026 0.000 2.382 131 S HA -0.215 4.254 4.470 -0.001 0.000 0.228 131 S C 1.918 176.515 174.600 -0.005 0.000 1.027 131 S CA 1.861 60.042 58.200 -0.032 0.000 0.991 131 S CB -0.835 62.366 63.200 0.002 0.000 0.823 131 S HN 0.583 nan 8.310 nan 0.000 0.469 132 T N 2.496 117.080 114.554 0.049 0.000 2.674 132 T HA 0.048 4.397 4.350 -0.001 0.000 0.265 132 T C 1.704 176.461 174.700 0.094 0.000 1.039 132 T CA 1.351 63.514 62.100 0.103 0.000 1.150 132 T CB -0.495 68.468 68.868 0.160 0.000 0.864 132 T HN 0.325 nan 8.240 nan 0.000 0.427 133 I N 1.122 121.759 120.570 0.111 0.000 2.315 133 I HA -0.068 4.101 4.170 -0.001 0.000 0.248 133 I C 2.233 178.327 176.117 -0.039 0.000 1.117 133 I CA 0.862 62.228 61.300 0.110 0.000 1.404 133 I CB -0.375 37.754 38.000 0.215 0.000 1.071 133 I HN 0.027 nan 8.210 nan 0.000 0.419 134 V N -0.309 119.520 119.914 -0.141 0.000 2.358 134 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 134 V C 2.560 178.230 176.094 -0.707 0.000 1.047 134 V CA 1.912 63.958 62.300 -0.423 0.000 1.035 134 V CB -0.816 30.744 31.823 -0.437 0.000 0.658 134 V HN 0.399 nan 8.190 nan 0.000 0.452 135 S N -0.386 115.082 115.700 -0.387 0.000 2.359 135 S HA -0.287 4.182 4.470 -0.001 0.000 0.224 135 S C 2.025 176.598 174.600 -0.047 0.000 1.035 135 S CA 2.099 60.187 58.200 -0.187 0.000 1.018 135 S CB -0.313 62.935 63.200 0.079 0.000 0.876 135 S HN 0.610 nan 8.310 nan 0.000 0.448 136 K N 1.023 121.409 120.400 -0.023 0.000 2.057 136 K HA -0.019 4.300 4.320 -0.001 0.000 0.207 136 K C 1.988 178.593 176.600 0.009 0.000 1.049 136 K CA 1.051 57.350 56.287 0.021 0.000 0.931 136 K CB -0.259 32.251 32.500 0.016 0.000 0.714 136 K HN 0.269 nan 8.250 nan 0.000 0.440 137 L N 0.171 121.370 121.223 -0.039 0.000 2.046 137 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 137 L C 2.325 179.272 176.870 0.130 0.000 1.077 137 L CA 0.891 55.742 54.840 0.018 0.000 0.747 137 L CB -0.521 41.548 42.059 0.017 0.000 0.896 137 L HN 0.151 nan 8.230 nan 0.000 0.432 138 F N 0.768 120.689 119.950 -0.047 0.000 2.126 138 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 138 F C 2.493 178.304 175.800 0.018 0.000 1.096 138 F CA 1.052 58.992 58.000 -0.101 0.000 1.255 138 F CB -1.195 37.542 39.000 -0.440 0.000 0.997 138 F HN 0.206 nan 8.300 nan 0.000 0.479 139 N N 0.298 119.154 118.700 0.259 0.000 2.188 139 N HA -0.106 4.633 4.740 -0.001 0.000 0.184 139 N C 2.101 177.671 175.510 0.101 0.000 1.018 139 N CA 0.881 54.053 53.050 0.203 0.000 0.858 139 N CB -0.664 37.928 38.487 0.176 0.000 0.989 139 N HN 0.273 nan 8.380 nan 0.000 0.426 140 L N -0.051 121.204 121.223 0.053 0.000 2.156 140 L HA 0.056 4.395 4.340 -0.001 0.000 0.208 140 L C 1.650 178.494 176.870 -0.044 0.000 1.095 140 L CA 0.842 55.663 54.840 -0.032 0.000 0.770 140 L CB -0.025 41.972 42.059 -0.103 0.000 0.914 140 L HN 0.074 nan 8.230 nan 0.000 0.439 141 I N -1.957 118.624 120.570 0.019 0.000 4.139 141 I HA -0.007 4.162 4.170 -0.001 0.000 0.320 141 I C 0.364 176.524 176.117 0.072 0.000 1.290 141 I CA 0.079 61.398 61.300 0.031 0.000 1.253 141 I CB 0.430 38.460 38.000 0.049 0.000 1.122 141 I HN 0.142 nan 8.210 nan 0.000 0.421 142 Q N 1.305 121.156 119.800 0.084 0.000 2.452 142 Q HA -0.157 4.182 4.340 -0.001 0.000 0.318 142 Q C -2.190 173.826 176.000 0.028 0.000 1.386 142 Q CA -0.223 55.620 55.803 0.066 0.000 0.872 142 Q CB -1.555 27.221 28.738 0.064 0.000 1.151 142 Q HN 0.333 nan 8.270 nan 0.000 0.417 143 P HA 0.019 nan 4.420 nan 0.000 0.274 143 P C -0.029 177.219 177.300 -0.087 0.000 1.237 143 P CA -0.073 63.003 63.100 -0.040 0.000 0.793 143 P CB 0.706 32.380 31.700 -0.043 0.000 0.977 144 D N -0.503 119.855 120.400 -0.070 0.000 2.346 144 D HA 0.081 4.721 4.640 -0.001 0.000 0.206 144 D C 0.276 176.527 176.300 -0.082 0.000 1.001 144 D CA 0.778 54.736 54.000 -0.070 0.000 0.871 144 D CB 0.814 41.584 40.800 -0.050 0.000 0.943 144 D HN 0.086 nan 8.370 nan 0.000 0.518 145 V N -0.094 119.771 119.914 -0.083 0.000 2.969 145 V HA 0.642 4.761 4.120 -0.001 0.000 0.304 145 V C -1.909 174.156 176.094 -0.048 0.000 1.192 145 V CA -0.688 61.575 62.300 -0.060 0.000 0.962 145 V CB 2.133 33.935 31.823 -0.036 0.000 1.045 145 V HN 0.030 nan 8.190 nan 0.000 0.428 146 A N 4.716 127.536 122.820 0.000 0.000 2.398 146 A HA 0.806 5.125 4.320 -0.001 0.000 0.301 146 A C -0.807 176.787 177.584 0.017 0.000 1.041 146 A CA -0.394 51.664 52.037 0.035 0.000 0.711 146 A CB 1.448 20.607 19.000 0.265 0.000 1.240 146 A HN 1.061 nan 8.150 nan 0.000 0.420 147 C N 1.668 120.853 119.300 -0.192 0.000 2.329 147 C HA 0.832 5.291 4.460 -0.001 0.000 0.329 147 C C -0.521 174.218 174.990 -0.419 0.000 1.275 147 C CA -0.443 58.489 59.018 -0.142 0.000 1.726 147 C CB -0.819 26.873 27.740 -0.079 0.000 2.291 147 C HN 0.666 nan 8.230 nan 0.000 0.514 148 F N 0.663 120.650 119.950 0.062 0.000 2.588 148 F HA 0.612 5.138 4.527 -0.002 0.000 0.314 148 F C 0.824 176.655 175.800 0.051 0.000 1.069 148 F CA -0.364 57.672 58.000 0.060 0.000 0.931 148 F CB 1.296 40.323 39.000 0.045 0.000 1.260 148 F HN 0.734 nan 8.300 nan 0.000 0.465 149 G N 0.793 109.724 108.800 0.219 0.000 2.403 149 G HA2 0.219 4.178 3.960 -0.001 0.000 0.259 149 G HA3 0.219 4.178 3.960 -0.001 0.000 0.259 149 G C 0.350 175.344 174.900 0.156 0.000 1.244 149 G CA -0.330 44.860 45.100 0.150 0.000 0.849 149 G HN 0.861 nan 8.290 nan 0.000 0.532 150 E N 1.061 121.352 120.200 0.150 0.000 2.338 150 E HA -0.124 4.226 4.350 -0.001 0.000 0.197 150 E C 2.126 178.843 176.600 0.195 0.000 1.007 150 E CA 0.420 56.938 56.400 0.196 0.000 0.849 150 E CB 0.164 29.990 29.700 0.210 0.000 0.774 150 E HN 0.661 nan 8.360 nan 0.000 0.506 151 K N 1.210 121.689 120.400 0.133 0.000 2.074 151 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 151 K C -0.014 176.660 176.600 0.123 0.000 1.048 151 K CA 1.145 57.493 56.287 0.103 0.000 0.926 151 K CB 0.114 32.650 32.500 0.059 0.000 0.713 151 K HN 0.000 nan 8.250 nan 0.000 0.444 152 D N 0.501 120.980 120.400 0.131 0.000 2.564 152 D HA -0.004 4.635 4.640 -0.001 0.000 0.226 152 D C 0.197 176.558 176.300 0.101 0.000 1.149 152 D CA -0.163 53.917 54.000 0.135 0.000 0.994 152 D CB 0.404 41.292 40.800 0.147 0.000 1.029 152 D HN 0.177 nan 8.370 nan 0.000 0.517 153 Y N 1.836 122.170 120.300 0.058 0.000 2.181 153 Y HA -0.255 4.295 4.550 -0.001 0.000 0.288 153 Y C 2.386 178.281 175.900 -0.007 0.000 1.146 153 Y CA 1.872 59.988 58.100 0.027 0.000 1.164 153 Y CB 0.302 38.771 38.460 0.015 0.000 0.982 153 Y HN 0.226 nan 8.280 nan 0.000 0.515 154 Q N -0.078 119.716 119.800 -0.009 0.000 2.119 154 Q HA -0.275 4.064 4.340 -0.001 0.000 0.201 154 Q C 2.403 178.220 176.000 -0.306 0.000 0.972 154 Q CA 1.808 57.523 55.803 -0.147 0.000 0.847 154 Q CB -0.239 28.470 28.738 -0.048 0.000 0.903 154 Q HN 0.686 nan 8.270 nan 0.000 0.433 155 Q N -0.065 119.688 119.800 -0.078 0.000 2.061 155 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 155 Q C 2.073 177.904 176.000 -0.282 0.000 0.984 155 Q CA 1.649 57.416 55.803 -0.060 0.000 0.846 155 Q CB -0.227 28.598 28.738 0.145 0.000 0.902 155 Q HN 0.475 nan 8.270 nan 0.000 0.421 156 L N 0.644 121.667 121.223 -0.334 0.000 2.046 156 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 156 L C 2.250 178.856 176.870 -0.440 0.000 1.077 156 L CA 2.260 56.852 54.840 -0.414 0.000 0.747 156 L CB -0.952 40.878 42.059 -0.381 0.000 0.896 156 L HN 0.289 nan 8.230 nan 0.000 0.432 157 A N -0.510 121.990 122.820 -0.534 0.000 1.902 157 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 157 A C 2.316 179.735 177.584 -0.275 0.000 1.181 157 A CA 1.955 53.770 52.037 -0.370 0.000 0.623 157 A CB -1.065 17.745 19.000 -0.316 0.000 0.818 157 A HN 0.534 nan 8.150 nan 0.000 0.443 158 L N -0.323 120.702 121.223 -0.331 0.000 2.012 158 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 158 L C 2.284 179.020 176.870 -0.223 0.000 1.073 158 L CA 1.873 56.534 54.840 -0.298 0.000 0.748 158 L CB -0.247 41.564 42.059 -0.413 0.000 0.891 158 L HN 0.436 nan 8.230 nan 0.000 0.431 159 I N -0.922 119.478 120.570 -0.282 0.000 2.252 159 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 159 I C 2.650 178.683 176.117 -0.139 0.000 1.102 159 I CA 1.062 62.202 61.300 -0.266 0.000 1.385 159 I CB -0.311 37.351 38.000 -0.565 0.000 1.064 159 I HN 0.194 nan 8.210 nan 0.000 0.414 160 R N 0.678 121.084 120.500 -0.157 0.000 2.091 160 R HA -0.220 4.120 4.340 -0.001 0.000 0.238 160 R C 2.327 178.608 176.300 -0.033 0.000 1.136 160 R CA 1.477 57.534 56.100 -0.072 0.000 0.959 160 R CB -0.284 29.966 30.300 -0.083 0.000 0.856 160 R HN 0.304 nan 8.270 nan 0.000 0.437 161 K N 0.790 121.155 120.400 -0.058 0.000 2.057 161 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 161 K C 2.165 178.771 176.600 0.010 0.000 1.050 161 K CA 1.218 57.487 56.287 -0.030 0.000 0.935 161 K CB -0.042 32.425 32.500 -0.056 0.000 0.715 161 K HN 0.068 nan 8.250 nan 0.000 0.439 162 M N 0.611 120.219 119.600 0.014 0.000 2.080 162 M HA -0.189 4.290 4.480 -0.001 0.000 0.260 162 M C 1.805 178.213 176.300 0.180 0.000 1.068 162 M CA 1.621 56.971 55.300 0.082 0.000 1.109 162 M CB -0.005 32.635 32.600 0.067 0.000 1.342 162 M HN 0.053 nan 8.290 nan 0.000 0.405 163 V N 0.754 120.778 119.914 0.184 0.000 2.295 163 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 163 V C 2.679 178.875 176.094 0.170 0.000 1.049 163 V CA 1.959 64.415 62.300 0.260 0.000 1.024 163 V CB -1.323 30.596 31.823 0.161 0.000 0.648 163 V HN 0.669 nan 8.190 nan 0.000 0.447 164 A N -0.182 122.691 122.820 0.089 0.000 1.877 164 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 164 A C 1.992 179.601 177.584 0.042 0.000 1.186 164 A CA 2.106 54.173 52.037 0.051 0.000 0.620 164 A CB -0.666 18.350 19.000 0.027 0.000 0.822 164 A HN 0.532 nan 8.150 nan 0.000 0.443 165 D N -0.886 119.541 120.400 0.045 0.000 2.178 165 D HA -0.062 4.577 4.640 -0.001 0.000 0.202 165 D C 1.531 177.841 176.300 0.017 0.000 0.974 165 D CA 0.977 54.993 54.000 0.027 0.000 0.841 165 D CB -0.125 40.692 40.800 0.028 0.000 0.953 165 D HN 0.258 nan 8.370 nan 0.000 0.478 166 M N -0.971 118.653 119.600 0.040 0.000 2.383 166 M HA 0.254 4.733 4.480 -0.001 0.000 0.247 166 M C 0.980 177.174 176.300 -0.177 0.000 1.117 166 M CA 0.115 55.392 55.300 -0.038 0.000 0.995 166 M CB 0.140 32.763 32.600 0.039 0.000 1.480 166 M HN 0.070 nan 8.290 nan 0.000 0.485 167 G N 0.825 109.573 108.800 -0.086 0.000 2.176 167 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.252 167 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.252 167 G C -0.447 174.373 174.900 -0.134 0.000 1.024 167 G CA -0.195 44.843 45.100 -0.105 0.000 0.755 167 G HN 0.444 nan 8.290 nan 0.000 0.507 168 Y N 0.489 120.794 120.300 0.008 0.000 2.402 168 Y HA 0.389 4.938 4.550 -0.002 0.000 0.333 168 Y C 0.857 176.721 175.900 -0.061 0.000 1.076 168 Y CA -0.464 57.620 58.100 -0.026 0.000 1.299 168 Y CB 1.091 39.533 38.460 -0.031 0.000 1.197 168 Y HN 0.124 nan 8.280 nan 0.000 0.517 169 D N 4.981 125.431 120.400 0.084 0.000 2.631 169 D HA 0.284 4.923 4.640 -0.001 0.000 0.227 169 D C -0.976 175.309 176.300 -0.024 0.000 1.146 169 D CA 0.151 54.162 54.000 0.018 0.000 1.009 169 D CB -0.685 40.118 40.800 0.006 0.000 1.057 169 D HN 0.409 nan 8.370 nan 0.000 0.509 170 I N 1.574 122.109 120.570 -0.058 0.000 2.534 170 I HA 0.212 4.381 4.170 -0.001 0.000 0.288 170 I C -0.066 175.999 176.117 -0.088 0.000 1.077 170 I CA -1.173 60.038 61.300 -0.148 0.000 1.051 170 I CB 1.850 39.600 38.000 -0.417 0.000 1.234 170 I HN -0.054 nan 8.210 nan 0.000 0.425 171 N N 7.129 125.793 118.700 -0.059 0.000 2.411 171 N HA 0.253 4.992 4.740 -0.001 0.000 0.259 171 N C -0.910 174.608 175.510 0.013 0.000 1.103 171 N CA -0.125 52.916 53.050 -0.016 0.000 0.954 171 N CB 0.700 39.181 38.487 -0.010 0.000 1.085 171 N HN 0.363 nan 8.380 nan 0.000 0.485 172 I N 4.533 125.132 120.570 0.048 0.000 2.304 172 I HA 0.206 4.375 4.170 -0.001 0.000 0.291 172 I C -0.235 175.956 176.117 0.122 0.000 1.018 172 I CA -0.734 60.643 61.300 0.129 0.000 1.260 172 I CB 0.807 38.874 38.000 0.113 0.000 1.390 172 I HN 0.171 nan 8.210 nan 0.000 0.475 173 V N 5.863 125.868 119.914 0.151 0.000 2.370 173 V HA 0.534 4.653 4.120 -0.001 0.000 0.279 173 V C 0.797 176.984 176.094 0.155 0.000 1.029 173 V CA -0.630 61.739 62.300 0.115 0.000 0.870 173 V CB 1.537 33.404 31.823 0.073 0.000 0.984 173 V HN 0.889 nan 8.190 nan 0.000 0.451 174 G N 3.802 112.679 108.800 0.128 0.000 2.325 174 G HA2 0.529 4.488 3.960 -0.001 0.000 0.298 174 G HA3 0.529 4.488 3.960 -0.001 0.000 0.298 174 G C -0.745 174.223 174.900 0.115 0.000 1.134 174 G CA -0.281 44.901 45.100 0.138 0.000 0.876 174 G HN 0.540 nan 8.290 nan 0.000 0.452 175 V N 5.250 125.233 119.914 0.114 0.000 2.398 175 V HA 0.302 4.421 4.120 -0.001 0.000 0.286 175 V C -1.902 174.249 176.094 0.094 0.000 1.026 175 V CA -1.607 60.745 62.300 0.087 0.000 0.868 175 V CB 1.932 33.796 31.823 0.068 0.000 0.982 175 V HN 0.587 nan 8.190 nan 0.000 0.443 176 P HA 0.080 nan 4.420 nan 0.000 0.269 176 P C 0.125 177.475 177.300 0.083 0.000 1.215 176 P CA 0.101 63.258 63.100 0.095 0.000 0.780 176 P CB 0.349 32.103 31.700 0.090 0.000 0.898 177 T N 1.430 116.035 114.554 0.085 0.000 2.930 177 T HA 0.124 4.474 4.350 -0.001 0.000 0.306 177 T C 0.125 174.860 174.700 0.058 0.000 1.045 177 T CA -0.368 61.768 62.100 0.060 0.000 1.134 177 T CB -0.020 68.875 68.868 0.046 0.000 0.961 177 T HN 0.024 nan 8.240 nan 0.000 0.545 178 V N 6.611 126.546 119.914 0.035 0.000 2.655 178 V HA 0.322 4.441 4.120 -0.001 0.000 0.300 178 V C 0.809 176.926 176.094 0.038 0.000 1.044 178 V CA 0.204 62.526 62.300 0.037 0.000 1.095 178 V CB 0.640 32.478 31.823 0.025 0.000 0.952 178 V HN 0.820 nan 8.190 nan 0.000 0.485 179 R N 2.701 123.237 120.500 0.060 0.000 2.740 179 R HA 0.737 5.076 4.340 -0.001 0.000 0.282 179 R C -0.232 176.105 176.300 0.061 0.000 0.969 179 R CA -0.635 55.508 56.100 0.072 0.000 0.918 179 R CB 1.959 32.343 30.300 0.139 0.000 1.175 179 R HN 0.802 nan 8.270 nan 0.000 0.464 180 A N 1.438 124.290 122.820 0.052 0.000 2.366 180 A HA 0.029 4.348 4.320 -0.001 0.000 0.250 180 A C 1.191 178.814 177.584 0.065 0.000 1.099 180 A CA 0.028 52.093 52.037 0.047 0.000 0.794 180 A CB 0.321 19.341 19.000 0.034 0.000 1.056 180 A HN 0.835 nan 8.150 nan 0.000 0.499 181 K N 0.308 120.740 120.400 0.053 0.000 2.103 181 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 181 K C 1.058 177.703 176.600 0.074 0.000 1.048 181 K CA 2.554 58.874 56.287 0.055 0.000 0.930 181 K CB -0.231 32.293 32.500 0.039 0.000 0.716 181 K HN 0.801 nan 8.250 nan 0.000 0.444 182 D N -1.821 118.624 120.400 0.074 0.000 2.363 182 D HA 0.040 4.679 4.640 -0.001 0.000 0.220 182 D C 1.225 177.609 176.300 0.139 0.000 0.994 182 D CA 0.967 55.021 54.000 0.090 0.000 0.890 182 D CB 0.008 40.846 40.800 0.065 0.000 0.906 182 D HN 0.430 nan 8.370 nan 0.000 0.530 183 G N -0.294 108.600 108.800 0.157 0.000 2.231 183 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.206 183 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.206 183 G C 0.013 174.957 174.900 0.072 0.000 0.996 183 G CA 0.004 45.242 45.100 0.232 0.000 0.645 183 G HN 0.405 nan 8.290 nan 0.000 0.498 184 L N 2.238 123.482 121.223 0.035 0.000 2.499 184 L HA 0.602 4.941 4.340 -0.001 0.000 0.273 184 L C 0.992 177.857 176.870 -0.007 0.000 1.195 184 L CA 0.886 55.722 54.840 -0.007 0.000 0.882 184 L CB 0.374 42.437 42.059 0.008 0.000 1.133 184 L HN 0.752 nan 8.230 nan 0.000 0.483 185 A N 6.568 129.365 122.820 -0.038 0.000 2.488 185 A HA 0.154 4.474 4.320 -0.001 0.000 0.249 185 A C 0.157 177.715 177.584 -0.043 0.000 1.083 185 A CA -0.410 51.608 52.037 -0.031 0.000 0.768 185 A CB 0.101 19.072 19.000 -0.049 0.000 1.017 185 A HN 0.882 nan 8.150 nan 0.000 0.496 186 L N 3.056 124.249 121.223 -0.050 0.000 2.540 186 L HA 0.329 4.669 4.340 -0.001 0.000 0.276 186 L C 0.248 177.030 176.870 -0.147 0.000 1.212 186 L CA 0.723 55.506 54.840 -0.095 0.000 0.893 186 L CB 0.438 42.431 42.059 -0.109 0.000 1.138 186 L HN 0.787 nan 8.230 nan 0.000 0.491 187 S N 1.814 117.422 115.700 -0.153 0.000 2.556 187 S HA 0.173 4.642 4.470 -0.001 0.000 0.280 187 S C 0.236 174.758 174.600 -0.131 0.000 1.141 187 S CA -0.142 57.966 58.200 -0.152 0.000 0.883 187 S CB 1.465 64.614 63.200 -0.086 0.000 1.103 187 S HN 0.828 nan 8.310 nan 0.000 0.453 188 S N 3.264 118.890 115.700 -0.122 0.000 2.803 188 S HA 0.152 4.622 4.470 -0.001 0.000 0.226 188 S C 0.899 175.433 174.600 -0.111 0.000 0.962 188 S CA 0.025 58.155 58.200 -0.116 0.000 0.968 188 S CB -0.414 62.745 63.200 -0.070 0.000 0.786 188 S HN 0.660 nan 8.310 nan 0.000 0.527 189 R N 0.239 120.722 120.500 -0.028 0.000 2.397 189 R HA 0.290 4.629 4.340 -0.001 0.000 0.241 189 R C 0.738 177.067 176.300 0.049 0.000 0.914 189 R CA -0.061 56.099 56.100 0.100 0.000 1.071 189 R CB -0.034 30.346 30.300 0.132 0.000 1.116 189 R HN 0.325 nan 8.270 nan 0.000 0.524 190 N N 0.558 119.237 118.700 -0.035 0.000 2.457 190 N HA -0.050 4.689 4.740 -0.001 0.000 0.180 190 N C 1.599 177.078 175.510 -0.051 0.000 1.050 190 N CA 0.954 53.987 53.050 -0.029 0.000 0.906 190 N CB -0.018 38.444 38.487 -0.042 0.000 0.968 190 N HN 0.285 nan 8.380 nan 0.000 0.445 191 G N -0.554 108.164 108.800 -0.136 0.000 2.430 191 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.216 191 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.216 191 G C 0.850 175.687 174.900 -0.105 0.000 1.146 191 G CA 0.138 45.138 45.100 -0.167 0.000 0.793 191 G HN 0.250 nan 8.290 nan 0.000 0.537 192 Y N 0.092 120.394 120.300 0.003 0.000 2.639 192 Y HA 0.177 4.726 4.550 -0.002 0.000 0.297 192 Y C 0.974 176.881 175.900 0.011 0.000 1.151 192 Y CA -0.670 57.437 58.100 0.012 0.000 1.335 192 Y CB -0.361 38.115 38.460 0.027 0.000 0.994 192 Y HN -0.011 nan 8.280 nan 0.000 0.548 193 L N -0.762 120.535 121.223 0.125 0.000 2.421 193 L HA 0.239 4.578 4.340 -0.001 0.000 0.263 193 L C 0.820 177.712 176.870 0.038 0.000 1.122 193 L CA -0.210 54.669 54.840 0.065 0.000 0.804 193 L CB 0.672 42.749 42.059 0.031 0.000 1.150 193 L HN -0.124 nan 8.230 nan 0.000 0.457 194 T N -0.122 114.444 114.554 0.019 0.000 2.897 194 T HA 0.139 4.489 4.350 -0.001 0.000 0.278 194 T C 1.139 175.836 174.700 -0.004 0.000 0.981 194 T CA -0.551 61.554 62.100 0.008 0.000 0.973 194 T CB 0.973 69.843 68.868 0.003 0.000 1.092 194 T HN 0.638 nan 8.240 nan 0.000 0.543 195 E N 0.452 120.649 120.200 -0.005 0.000 2.160 195 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 195 E C 1.879 178.469 176.600 -0.016 0.000 0.991 195 E CA 1.624 58.019 56.400 -0.008 0.000 0.810 195 E CB 0.086 29.783 29.700 -0.006 0.000 0.742 195 E HN 0.763 nan 8.360 nan 0.000 0.466 196 E N 0.230 120.419 120.200 -0.019 0.000 2.106 196 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 196 E C 1.785 178.356 176.600 -0.048 0.000 0.984 196 E CA 1.208 57.590 56.400 -0.029 0.000 0.806 196 E CB -0.167 29.517 29.700 -0.026 0.000 0.750 196 E HN 0.305 nan 8.360 nan 0.000 0.458 197 E N 0.265 120.436 120.200 -0.049 0.000 2.190 197 E HA -0.040 4.309 4.350 -0.001 0.000 0.191 197 E C 2.074 178.628 176.600 -0.076 0.000 0.978 197 E CA 0.314 56.667 56.400 -0.079 0.000 0.839 197 E CB 0.082 29.747 29.700 -0.057 0.000 0.787 197 E HN 0.009 nan 8.360 nan 0.000 0.473 198 R N 1.267 121.743 120.500 -0.039 0.000 2.189 198 R HA -0.110 4.229 4.340 -0.001 0.000 0.218 198 R C 1.949 178.236 176.300 -0.023 0.000 1.074 198 R CA 1.113 57.199 56.100 -0.024 0.000 0.991 198 R CB -0.098 30.195 30.300 -0.011 0.000 0.883 198 R HN -0.022 nan 8.270 nan 0.000 0.457 199 Q N -0.613 119.169 119.800 -0.030 0.000 2.297 199 Q HA 0.062 4.401 4.340 -0.001 0.000 0.204 199 Q C 1.263 177.247 176.000 -0.027 0.000 0.962 199 Q CA 1.017 56.807 55.803 -0.021 0.000 0.879 199 Q CB 0.005 28.731 28.738 -0.019 0.000 0.947 199 Q HN 0.390 nan 8.270 nan 0.000 0.462 200 I N -0.908 119.620 120.570 -0.070 0.000 3.854 200 I HA 0.239 4.408 4.170 -0.001 0.000 0.312 200 I C 1.496 177.569 176.117 -0.073 0.000 1.273 200 I CA 0.397 61.638 61.300 -0.098 0.000 1.298 200 I CB -0.147 37.732 38.000 -0.203 0.000 1.071 200 I HN 0.109 nan 8.210 nan 0.000 0.428 201 A N 1.708 124.495 122.820 -0.056 0.000 2.032 201 A HA -0.079 4.240 4.320 -0.001 0.000 0.221 201 A C -0.204 177.490 177.584 0.182 0.000 1.165 201 A CA 1.714 53.808 52.037 0.096 0.000 0.645 201 A CB -1.984 17.047 19.000 0.051 0.000 0.807 201 A HN 0.356 nan 8.150 nan 0.000 0.453 202 P HA -0.132 nan 4.420 nan 0.000 0.222 202 P C 1.268 178.607 177.300 0.065 0.000 1.147 202 P CA 0.838 63.975 63.100 0.062 0.000 0.790 202 P CB -0.044 31.693 31.700 0.062 0.000 0.780 203 Q N -0.917 118.973 119.800 0.150 0.000 2.291 203 Q HA -0.127 4.212 4.340 -0.001 0.000 0.206 203 Q C 1.993 178.003 176.000 0.016 0.000 0.976 203 Q CA 0.778 56.662 55.803 0.134 0.000 0.875 203 Q CB -1.067 27.808 28.738 0.228 0.000 0.927 203 Q HN 0.265 nan 8.270 nan 0.000 0.450 204 L N 1.195 122.415 121.223 -0.006 0.000 1.956 204 L HA -0.252 4.087 4.340 -0.001 0.000 0.216 204 L C 2.391 179.066 176.870 -0.326 0.000 1.073 204 L CA 2.593 57.244 54.840 -0.316 0.000 0.762 204 L CB -1.104 40.789 42.059 -0.276 0.000 0.889 204 L HN 0.292 nan 8.230 nan 0.000 0.433 205 S N -1.285 114.190 115.700 -0.374 0.000 2.382 205 S HA -0.221 4.248 4.470 -0.001 0.000 0.228 205 S C 1.946 176.148 174.600 -0.662 0.000 1.027 205 S CA 1.267 59.013 58.200 -0.758 0.000 0.991 205 S CB -0.647 61.925 63.200 -1.047 0.000 0.823 205 S HN 0.518 nan 8.310 nan 0.000 0.469 206 K N 1.028 121.296 120.400 -0.219 0.000 2.057 206 K HA 0.093 4.413 4.320 -0.001 0.000 0.207 206 K C 2.089 178.707 176.600 0.029 0.000 1.049 206 K CA 1.530 57.856 56.287 0.064 0.000 0.931 206 K CB -0.465 32.102 32.500 0.111 0.000 0.714 206 K HN 0.394 nan 8.250 nan 0.000 0.440 207 I N 1.119 121.653 120.570 -0.061 0.000 2.315 207 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 207 I C 2.628 178.696 176.117 -0.081 0.000 1.117 207 I CA 0.979 62.242 61.300 -0.063 0.000 1.404 207 I CB -0.096 37.840 38.000 -0.108 0.000 1.071 207 I HN 0.228 nan 8.210 nan 0.000 0.419 208 M N -0.029 119.467 119.600 -0.174 0.000 2.086 208 M HA -0.236 4.243 4.480 -0.001 0.000 0.261 208 M C 2.105 178.389 176.300 -0.026 0.000 1.067 208 M CA 1.984 57.178 55.300 -0.177 0.000 1.116 208 M CB -0.163 32.230 32.600 -0.346 0.000 1.348 208 M HN 0.237 nan 8.290 nan 0.000 0.407 209 W N 0.443 121.724 121.300 -0.030 0.000 2.402 209 W HA 0.016 4.675 4.660 -0.002 0.000 0.286 209 W C 2.652 179.160 176.519 -0.019 0.000 1.221 209 W CA 1.124 58.456 57.345 -0.021 0.000 1.257 209 W CB -1.371 28.081 29.460 -0.013 0.000 1.120 209 W HN 0.421 nan 8.180 nan 0.000 0.551 210 A N 0.483 123.410 122.820 0.179 0.000 1.883 210 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 210 A C 2.164 179.786 177.584 0.062 0.000 1.186 210 A CA 1.710 53.804 52.037 0.095 0.000 0.624 210 A CB -1.091 17.944 19.000 0.057 0.000 0.822 210 A HN 0.210 nan 8.150 nan 0.000 0.444 211 L N -0.784 120.464 121.223 0.042 0.000 2.012 211 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 211 L C 3.110 180.002 176.870 0.036 0.000 1.073 211 L CA 1.246 56.099 54.840 0.022 0.000 0.748 211 L CB -0.476 41.579 42.059 -0.006 0.000 0.891 211 L HN 0.455 nan 8.230 nan 0.000 0.431 212 A N -0.715 122.145 122.820 0.067 0.000 1.972 212 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 212 A C 2.171 179.784 177.584 0.048 0.000 1.169 212 A CA 1.481 53.558 52.037 0.067 0.000 0.635 212 A CB -0.328 18.743 19.000 0.119 0.000 0.810 212 A HN 0.360 nan 8.150 nan 0.000 0.446 213 E N 0.599 120.830 120.200 0.053 0.000 2.051 213 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 213 E C 1.947 178.560 176.600 0.021 0.000 0.991 213 E CA 1.080 57.499 56.400 0.031 0.000 0.799 213 E CB -0.350 29.370 29.700 0.034 0.000 0.748 213 E HN 0.492 nan 8.360 nan 0.000 0.449 214 K N 0.601 121.014 120.400 0.022 0.000 2.032 214 K HA -0.150 4.169 4.320 -0.001 0.000 0.218 214 K C 2.241 178.848 176.600 0.011 0.000 1.054 214 K CA 1.540 57.836 56.287 0.014 0.000 0.941 214 K CB -0.699 31.808 32.500 0.011 0.000 0.720 214 K HN 0.265 nan 8.250 nan 0.000 0.449 215 M N 0.316 119.924 119.600 0.013 0.000 2.229 215 M HA -0.089 4.390 4.480 -0.001 0.000 0.264 215 M C 2.427 178.732 176.300 0.009 0.000 1.063 215 M CA 1.500 56.806 55.300 0.010 0.000 1.114 215 M CB -0.468 32.138 32.600 0.010 0.000 1.387 215 M HN 0.191 nan 8.290 nan 0.000 0.420 216 A N 0.836 123.662 122.820 0.010 0.000 1.933 216 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 216 A C 2.112 179.698 177.584 0.004 0.000 1.175 216 A CA 1.364 53.405 52.037 0.006 0.000 0.628 216 A CB -0.843 18.159 19.000 0.004 0.000 0.814 216 A HN 0.455 nan 8.150 nan 0.000 0.444 217 L N -2.212 119.014 121.223 0.005 0.000 2.027 217 L HA 0.060 4.399 4.340 -0.001 0.000 0.206 217 L C 2.158 179.030 176.870 0.004 0.000 1.074 217 L CA 1.360 56.202 54.840 0.004 0.000 0.745 217 L CB -0.340 41.721 42.059 0.004 0.000 0.898 217 L HN 0.578 nan 8.230 nan 0.000 0.433 218 G N -2.361 106.442 108.800 0.005 0.000 3.827 218 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.218 218 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.218 218 G C -0.001 174.902 174.900 0.004 0.000 0.892 218 G CA -0.604 44.499 45.100 0.004 0.000 0.857 218 G HN 0.124 nan 8.290 nan 0.000 0.508 219 E N 0.813 121.016 120.200 0.005 0.000 2.568 219 E HA 0.156 4.505 4.350 -0.001 0.000 0.262 219 E C 0.300 176.902 176.600 0.004 0.000 0.961 219 E CA 0.443 56.845 56.400 0.004 0.000 0.945 219 E CB 0.511 30.213 29.700 0.004 0.000 0.924 219 E HN 0.152 nan 8.360 nan 0.000 0.467 220 R N 2.172 122.675 120.500 0.004 0.000 2.563 220 R HA 0.079 4.418 4.340 -0.001 0.000 0.443 220 R C -0.451 175.851 176.300 0.005 0.000 0.956 220 R CA -0.008 56.095 56.100 0.005 0.000 1.141 220 R CB 0.685 30.988 30.300 0.005 0.000 1.553 220 R HN 0.518 nan 8.270 nan 0.000 0.577 221 Q N 1.390 121.192 119.800 0.003 0.000 2.563 221 Q HA 0.283 4.622 4.340 -0.001 0.000 0.232 221 Q C 1.007 177.007 176.000 -0.000 0.000 1.106 221 Q CA -0.291 55.513 55.803 0.002 0.000 0.913 221 Q CB 1.166 29.904 28.738 0.001 0.000 1.175 221 Q HN 0.002 nan 8.270 nan 0.000 0.540 222 I N 0.786 121.358 120.570 0.002 0.000 2.252 222 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 222 I C 1.680 177.792 176.117 -0.009 0.000 1.102 222 I CA 1.278 62.578 61.300 0.001 0.000 1.385 222 I CB -0.474 37.534 38.000 0.013 0.000 1.064 222 I HN 0.595 nan 8.210 nan 0.000 0.414 223 D N 1.228 121.624 120.400 -0.007 0.000 2.092 223 D HA -0.161 4.478 4.640 -0.001 0.000 0.193 223 D C 2.105 178.394 176.300 -0.020 0.000 0.994 223 D CA 1.906 55.897 54.000 -0.015 0.000 0.828 223 D CB 0.274 41.069 40.800 -0.008 0.000 0.963 223 D HN 0.310 nan 8.370 nan 0.000 0.450 224 A N 0.288 123.100 122.820 -0.013 0.000 2.066 224 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 224 A C 2.320 179.895 177.584 -0.015 0.000 1.157 224 A CA 0.518 52.547 52.037 -0.013 0.000 0.670 224 A CB -0.365 18.631 19.000 -0.007 0.000 0.804 224 A HN 0.178 nan 8.150 nan 0.000 0.453 225 L N -1.097 120.116 121.223 -0.016 0.000 2.095 225 L HA -0.007 4.332 4.340 -0.001 0.000 0.204 225 L C 2.291 179.142 176.870 -0.032 0.000 1.080 225 L CA 0.728 55.557 54.840 -0.019 0.000 0.759 225 L CB -0.245 41.806 42.059 -0.014 0.000 0.914 225 L HN 0.339 nan 8.230 nan 0.000 0.439 226 L N -1.040 120.158 121.223 -0.042 0.000 2.270 226 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 226 L C 2.542 179.373 176.870 -0.066 0.000 1.104 226 L CA 0.293 55.094 54.840 -0.065 0.000 0.804 226 L CB -0.329 41.678 42.059 -0.087 0.000 0.937 226 L HN 0.194 nan 8.230 nan 0.000 0.450 227 E N 0.325 120.495 120.200 -0.049 0.000 2.051 227 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 227 E C 2.035 178.615 176.600 -0.034 0.000 0.991 227 E CA 1.006 57.382 56.400 -0.041 0.000 0.799 227 E CB -0.107 29.576 29.700 -0.029 0.000 0.748 227 E HN 0.376 nan 8.360 nan 0.000 0.449 228 E N 0.443 120.626 120.200 -0.029 0.000 2.153 228 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 228 E C 1.897 178.480 176.600 -0.029 0.000 0.988 228 E CA 0.907 57.294 56.400 -0.022 0.000 0.811 228 E CB -0.071 29.620 29.700 -0.015 0.000 0.746 228 E HN 0.201 nan 8.360 nan 0.000 0.466 229 A N 1.098 123.891 122.820 -0.045 0.000 1.897 229 A HA 0.018 4.337 4.320 -0.001 0.000 0.215 229 A C 2.340 179.879 177.584 -0.076 0.000 1.181 229 A CA 1.676 53.674 52.037 -0.065 0.000 0.620 229 A CB -0.370 18.580 19.000 -0.084 0.000 0.821 229 A HN 0.247 nan 8.150 nan 0.000 0.443 230 A N -0.501 122.275 122.820 -0.073 0.000 2.067 230 A HA 0.360 4.679 4.320 -0.001 0.000 0.217 230 A C 2.339 179.903 177.584 -0.035 0.000 1.156 230 A CA 1.503 53.498 52.037 -0.070 0.000 0.683 230 A CB -0.653 18.301 19.000 -0.077 0.000 0.808 230 A HN 0.877 nan 8.150 nan 0.000 0.455 231 A N -0.508 122.297 122.820 -0.025 0.000 1.929 231 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 231 A C 2.081 179.669 177.584 0.007 0.000 1.176 231 A CA 1.472 53.505 52.037 -0.006 0.000 0.628 231 A CB -0.443 18.552 19.000 -0.007 0.000 0.816 231 A HN 0.593 nan 8.150 nan 0.000 0.444 232 Q N -0.484 119.317 119.800 0.000 0.000 2.119 232 Q HA -0.035 4.304 4.340 -0.001 0.000 0.201 232 Q C 1.958 177.988 176.000 0.050 0.000 0.972 232 Q CA 1.235 57.049 55.803 0.017 0.000 0.847 232 Q CB -0.276 28.464 28.738 0.004 0.000 0.903 232 Q HN 0.668 nan 8.270 nan 0.000 0.433 233 L N -0.143 121.096 121.223 0.028 0.000 2.141 233 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 233 L C 2.167 179.172 176.870 0.226 0.000 1.094 233 L CA 0.467 55.369 54.840 0.104 0.000 0.763 233 L CB -0.239 41.737 42.059 -0.138 0.000 0.908 233 L HN 0.223 nan 8.230 nan 0.000 0.437 234 L N -0.231 121.063 121.223 0.119 0.000 2.093 234 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 234 L C 2.664 179.584 176.870 0.082 0.000 1.085 234 L CA 1.481 56.382 54.840 0.103 0.000 0.755 234 L CB -0.387 41.707 42.059 0.059 0.000 0.904 234 L HN 0.078 nan 8.230 nan 0.000 0.435 235 R N -1.150 119.392 120.500 0.071 0.000 2.193 235 R HA -0.110 4.229 4.340 -0.001 0.000 0.229 235 R C 1.732 178.066 176.300 0.058 0.000 1.110 235 R CA 1.496 57.627 56.100 0.053 0.000 0.988 235 R CB -0.001 30.325 30.300 0.043 0.000 0.871 235 R HN 0.480 nan 8.270 nan 0.000 0.458 236 V N -5.497 114.474 119.914 0.094 0.000 3.605 236 V HA 0.515 4.634 4.120 -0.001 0.000 0.284 236 V C 0.899 176.989 176.094 -0.007 0.000 1.386 236 V CA 0.619 62.960 62.300 0.069 0.000 1.053 236 V CB 0.921 32.820 31.823 0.127 0.000 0.857 236 V HN 0.316 nan 8.190 nan 0.000 0.436 237 G N -0.043 108.762 108.800 0.009 0.000 2.421 237 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.188 237 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.188 237 G C -0.231 174.620 174.900 -0.082 0.000 1.001 237 G CA -0.223 44.830 45.100 -0.079 0.000 0.693 237 G HN 0.412 nan 8.290 nan 0.000 0.479 238 F N 2.409 122.372 119.950 0.021 0.000 2.471 238 F HA 0.496 5.022 4.527 -0.002 0.000 0.353 238 F C 1.154 176.984 175.800 0.050 0.000 1.113 238 F CA 0.427 58.451 58.000 0.039 0.000 1.262 238 F CB 1.025 40.038 39.000 0.022 0.000 1.146 238 F HN -0.133 nan 8.300 nan 0.000 0.578 239 T N 5.210 119.932 114.554 0.280 0.000 2.739 239 T HA 0.211 4.560 4.350 -0.001 0.000 0.298 239 T C -2.469 172.374 174.700 0.238 0.000 0.929 239 T CA -1.337 60.890 62.100 0.210 0.000 1.014 239 T CB 0.306 69.269 68.868 0.159 0.000 0.914 239 T HN 0.198 nan 8.240 nan 0.000 0.509 240 P HA 0.240 nan 4.420 nan 0.000 0.282 240 P C -0.132 177.209 177.300 0.068 0.000 1.262 240 P CA -0.402 62.733 63.100 0.059 0.000 0.773 240 P CB 0.849 32.544 31.700 -0.010 0.000 0.879 241 D N 1.930 122.362 120.400 0.053 0.000 2.433 241 D HA 0.106 4.745 4.640 -0.001 0.000 0.255 241 D C 0.028 176.291 176.300 -0.063 0.000 1.226 241 D CA -0.232 53.796 54.000 0.048 0.000 1.015 241 D CB 0.826 41.657 40.800 0.051 0.000 1.091 241 D HN 0.230 nan 8.370 nan 0.000 0.527 242 E N 0.349 120.492 120.200 -0.094 0.000 2.360 242 E HA 0.203 4.552 4.350 -0.001 0.000 0.269 242 E C -0.367 175.955 176.600 -0.464 0.000 1.022 242 E CA 0.005 56.238 56.400 -0.279 0.000 0.887 242 E CB 0.619 30.145 29.700 -0.289 0.000 0.990 242 E HN 0.270 nan 8.360 nan 0.000 0.426 243 L N 2.959 123.840 121.223 -0.569 0.000 2.331 243 L HA 0.539 4.878 4.340 -0.001 0.000 0.275 243 L C -0.225 176.213 176.870 -0.720 0.000 1.022 243 L CA -0.742 53.821 54.840 -0.462 0.000 0.812 243 L CB 0.660 42.567 42.059 -0.252 0.000 1.257 243 L HN 0.341 nan 8.230 nan 0.000 0.435 244 F N 1.721 121.645 119.950 -0.044 0.000 2.603 244 F HA 0.659 5.185 4.527 -0.001 0.000 0.317 244 F C -0.221 175.549 175.800 -0.049 0.000 1.066 244 F CA -0.704 57.274 58.000 -0.036 0.000 0.941 244 F CB 1.937 40.922 39.000 -0.025 0.000 1.291 244 F HN 0.129 nan 8.300 nan 0.000 0.472 245 I N 3.030 123.697 120.570 0.162 0.000 2.468 245 I HA 0.499 4.668 4.170 -0.001 0.000 0.285 245 I C -0.783 175.371 176.117 0.062 0.000 1.039 245 I CA -0.632 60.708 61.300 0.067 0.000 1.074 245 I CB 1.467 39.483 38.000 0.026 0.000 1.228 245 I HN 0.472 nan 8.210 nan 0.000 0.436 246 R N 3.148 123.662 120.500 0.024 0.000 2.836 246 R HA 0.328 4.668 4.340 -0.001 0.000 0.269 246 R C -1.032 175.266 176.300 -0.003 0.000 1.010 246 R CA -0.978 55.129 56.100 0.011 0.000 0.930 246 R CB 1.688 31.983 30.300 -0.008 0.000 1.218 246 R HN 0.585 nan 8.270 nan 0.000 0.473 247 D N 0.917 121.320 120.400 0.005 0.000 2.493 247 D HA 0.002 4.641 4.640 -0.001 0.000 0.240 247 D C 0.610 176.927 176.300 0.028 0.000 1.142 247 D CA 0.331 54.338 54.000 0.011 0.000 0.872 247 D CB 1.203 42.010 40.800 0.011 0.000 1.173 247 D HN 0.545 nan 8.370 nan 0.000 0.467 248 A N 3.829 126.673 122.820 0.040 0.000 2.119 248 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 248 A C 1.862 179.557 177.584 0.184 0.000 1.153 248 A CA 1.252 53.351 52.037 0.104 0.000 0.692 248 A CB -0.181 18.868 19.000 0.083 0.000 0.799 248 A HN 0.806 nan 8.150 nan 0.000 0.458 249 E N -0.375 119.877 120.200 0.087 0.000 2.166 249 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 249 E C 1.739 178.346 176.600 0.012 0.000 0.967 249 E CA 1.379 57.807 56.400 0.047 0.000 0.840 249 E CB 0.012 29.729 29.700 0.027 0.000 0.795 249 E HN 0.557 nan 8.360 nan 0.000 0.470 250 T N -1.936 112.624 114.554 0.009 0.000 2.990 250 T HA 0.215 4.564 4.350 -0.001 0.000 0.249 250 T C 1.311 175.994 174.700 -0.028 0.000 1.039 250 T CA 0.232 62.322 62.100 -0.018 0.000 1.036 250 T CB 0.065 68.924 68.868 -0.015 0.000 0.994 250 T HN 0.267 nan 8.240 nan 0.000 0.489 251 L N -0.660 120.561 121.223 -0.004 0.000 4.696 251 L HA -0.178 4.161 4.340 -0.001 0.000 0.425 251 L C 0.135 176.973 176.870 -0.053 0.000 1.115 251 L CA 0.248 55.072 54.840 -0.026 0.000 0.996 251 L CB -1.776 40.251 42.059 -0.055 0.000 2.077 251 L HN 0.374 nan 8.230 nan 0.000 0.792 252 Q N 0.250 120.032 119.800 -0.031 0.000 2.260 252 Q HA 0.436 4.775 4.340 -0.001 0.000 0.238 252 Q C -2.048 173.948 176.000 -0.006 0.000 0.948 252 Q CA -1.559 54.230 55.803 -0.024 0.000 0.895 252 Q CB 0.801 29.529 28.738 -0.016 0.000 1.218 252 Q HN -0.134 nan 8.270 nan 0.000 0.470 253 P HA -0.112 nan 4.420 nan 0.000 0.266 253 P C -0.712 176.597 177.300 0.015 0.000 1.186 253 P CA 0.455 63.569 63.100 0.022 0.000 0.767 253 P CB 0.373 32.089 31.700 0.028 0.000 0.820 254 L N 1.627 122.861 121.223 0.018 0.000 2.473 254 L HA 0.221 4.560 4.340 -0.001 0.000 0.268 254 L C 1.052 177.929 176.870 0.011 0.000 1.215 254 L CA 0.697 55.544 54.840 0.013 0.000 0.823 254 L CB 0.083 42.150 42.059 0.012 0.000 1.099 254 L HN 0.402 nan 8.230 nan 0.000 0.483 255 T N -0.426 114.133 114.554 0.009 0.000 2.864 255 T HA 0.208 4.558 4.350 -0.001 0.000 0.289 255 T C 1.150 175.854 174.700 0.007 0.000 1.082 255 T CA -0.746 61.359 62.100 0.008 0.000 1.009 255 T CB 1.882 70.754 68.868 0.007 0.000 1.234 255 T HN 0.241 nan 8.240 nan 0.000 0.526 256 V N 0.874 120.791 119.914 0.006 0.000 2.370 256 V HA -0.172 3.947 4.120 -0.001 0.000 0.252 256 V C 1.618 177.716 176.094 0.006 0.000 1.068 256 V CA 2.006 64.309 62.300 0.006 0.000 1.061 256 V CB -0.557 31.269 31.823 0.005 0.000 0.656 256 V HN 0.790 nan 8.190 nan 0.000 0.455 257 D N -0.388 120.015 120.400 0.006 0.000 2.349 257 D HA 0.042 4.681 4.640 -0.001 0.000 0.224 257 D C 0.912 177.216 176.300 0.007 0.000 1.029 257 D CA 0.239 54.242 54.000 0.006 0.000 0.879 257 D CB -0.106 40.697 40.800 0.005 0.000 0.906 257 D HN 0.317 nan 8.370 nan 0.000 0.528 258 S N 1.245 116.950 115.700 0.008 0.000 2.516 258 S HA 0.030 4.499 4.470 -0.001 0.000 0.282 258 S C 1.217 175.823 174.600 0.010 0.000 1.286 258 S CA -0.236 57.970 58.200 0.009 0.000 1.066 258 S CB 1.020 64.226 63.200 0.009 0.000 0.884 258 S HN 0.111 nan 8.310 nan 0.000 0.491 259 Q N 1.528 121.335 119.800 0.012 0.000 2.384 259 Q HA 0.195 4.534 4.340 -0.001 0.000 0.207 259 Q C 0.298 176.306 176.000 0.014 0.000 0.904 259 Q CA 0.462 56.272 55.803 0.012 0.000 0.933 259 Q CB 0.349 29.095 28.738 0.013 0.000 1.077 259 Q HN 0.752 nan 8.270 nan 0.000 0.522 260 Q N -0.697 119.112 119.800 0.015 0.000 2.378 260 Q HA 0.595 4.934 4.340 -0.001 0.000 0.262 260 Q C -1.908 174.097 176.000 0.007 0.000 0.978 260 Q CA -0.304 55.508 55.803 0.015 0.000 0.918 260 Q CB 1.960 30.714 28.738 0.027 0.000 1.415 260 Q HN 0.110 nan 8.270 nan 0.000 0.409 261 A N 2.189 125.005 122.820 -0.007 0.000 2.311 261 A HA 0.841 5.161 4.320 -0.001 0.000 0.334 261 A C -1.320 176.220 177.584 -0.072 0.000 1.139 261 A CA -0.573 51.449 52.037 -0.024 0.000 0.830 261 A CB 1.984 20.975 19.000 -0.015 0.000 1.234 261 A HN 0.487 nan 8.150 nan 0.000 0.483 262 V N 2.391 122.233 119.914 -0.120 0.000 2.540 262 V HA 0.533 4.652 4.120 -0.001 0.000 0.302 262 V C -0.881 175.124 176.094 -0.148 0.000 1.035 262 V CA -0.620 61.535 62.300 -0.242 0.000 0.873 262 V CB 1.291 32.754 31.823 -0.600 0.000 0.992 262 V HN 0.687 nan 8.190 nan 0.000 0.428 263 I N 7.465 127.961 120.570 -0.124 0.000 2.342 263 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 263 I C -0.532 175.539 176.117 -0.078 0.000 1.010 263 I CA -0.168 61.090 61.300 -0.069 0.000 1.308 263 I CB 1.127 39.094 38.000 -0.056 0.000 1.400 263 I HN 0.366 nan 8.210 nan 0.000 0.488 264 L N 7.350 128.569 121.223 -0.007 0.000 2.294 264 L HA 0.500 4.840 4.340 -0.001 0.000 0.283 264 L C -0.339 176.540 176.870 0.015 0.000 1.015 264 L CA -0.360 54.496 54.840 0.028 0.000 0.831 264 L CB 1.018 43.159 42.059 0.137 0.000 1.217 264 L HN 0.482 nan 8.230 nan 0.000 0.420 265 M N 3.034 122.599 119.600 -0.057 0.000 2.472 265 M HA 0.794 5.273 4.480 -0.001 0.000 0.331 265 M C -0.294 175.935 176.300 -0.118 0.000 1.170 265 M CA -0.475 54.753 55.300 -0.120 0.000 1.009 265 M CB 1.877 34.363 32.600 -0.190 0.000 1.672 265 M HN 0.620 nan 8.290 nan 0.000 0.453 266 A N 1.968 124.698 122.820 -0.150 0.000 2.540 266 A HA 0.912 5.231 4.320 -0.001 0.000 0.297 266 A C -1.555 175.919 177.584 -0.184 0.000 1.056 266 A CA -0.519 51.420 52.037 -0.164 0.000 0.700 266 A CB 1.588 20.517 19.000 -0.119 0.000 1.280 266 A HN 1.052 nan 8.150 nan 0.000 0.398 267 A N 1.029 123.736 122.820 -0.188 0.000 2.500 267 A HA 0.585 4.904 4.320 -0.001 0.000 0.291 267 A C -1.365 176.277 177.584 0.097 0.000 1.048 267 A CA -0.450 51.553 52.037 -0.057 0.000 0.791 267 A CB 0.205 19.069 19.000 -0.226 0.000 1.309 267 A HN 1.036 nan 8.150 nan 0.000 0.397 268 W N 1.334 122.705 121.300 0.118 0.000 2.193 268 W HA 0.455 5.114 4.660 -0.001 0.000 0.338 268 W C 0.430 177.042 176.519 0.155 0.000 1.310 268 W CA 0.577 57.987 57.345 0.108 0.000 1.243 268 W CB 0.774 30.264 29.460 0.050 0.000 1.165 268 W HN 0.605 nan 8.180 nan 0.000 0.566 269 L N 4.674 126.092 121.223 0.324 0.000 2.470 269 L HA 0.545 4.884 4.340 -0.001 0.000 0.256 269 L C 0.519 177.447 176.870 0.097 0.000 1.357 269 L CA 0.642 55.554 54.840 0.119 0.000 0.902 269 L CB 0.166 42.221 42.059 -0.006 0.000 1.121 269 L HN 0.771 nan 8.230 nan 0.000 0.507 270 G N 2.314 111.173 108.800 0.099 0.000 2.552 270 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.267 270 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.267 270 G C 0.561 175.533 174.900 0.120 0.000 1.174 270 G CA 0.338 45.481 45.100 0.072 0.000 0.955 270 G HN 0.508 nan 8.290 nan 0.000 0.546 271 K N 1.576 122.036 120.400 0.101 0.000 2.487 271 K HA 0.504 4.823 4.320 -0.001 0.000 0.192 271 K C 0.910 177.635 176.600 0.208 0.000 1.027 271 K CA 0.715 57.054 56.287 0.087 0.000 1.054 271 K CB 0.404 32.870 32.500 -0.056 0.000 0.824 271 K HN 0.796 nan 8.250 nan 0.000 0.510 272 A N 1.976 124.945 122.820 0.248 0.000 2.258 272 A HA 0.309 4.629 4.320 -0.001 0.000 0.316 272 A C -0.676 176.950 177.584 0.070 0.000 1.279 272 A CA -0.605 51.536 52.037 0.173 0.000 0.876 272 A CB 0.413 19.502 19.000 0.149 0.000 1.170 272 A HN 0.153 nan 8.150 nan 0.000 0.520 273 R N 2.753 123.053 120.500 -0.333 0.000 2.220 273 R HA 0.356 4.696 4.340 -0.001 0.000 0.340 273 R C -0.836 175.258 176.300 -0.344 0.000 1.076 273 R CA -0.491 55.147 56.100 -0.770 0.000 0.920 273 R CB -0.081 29.255 30.300 -1.606 0.000 1.062 273 R HN 0.684 nan 8.270 nan 0.000 0.469 274 L N 4.692 125.808 121.223 -0.179 0.000 2.334 274 L HA 0.582 4.921 4.340 -0.001 0.000 0.277 274 L C -0.030 176.755 176.870 -0.142 0.000 1.075 274 L CA -0.618 54.165 54.840 -0.095 0.000 0.804 274 L CB 0.653 42.727 42.059 0.025 0.000 1.174 274 L HN 0.450 nan 8.230 nan 0.000 0.438 275 I N -1.298 119.201 120.570 -0.118 0.000 2.740 275 I HA 0.887 5.056 4.170 -0.001 0.000 0.303 275 I C -1.016 175.041 176.117 -0.101 0.000 1.044 275 I CA -0.447 60.787 61.300 -0.110 0.000 1.064 275 I CB 2.289 40.242 38.000 -0.078 0.000 1.249 275 I HN 0.588 nan 8.210 nan 0.000 0.433 276 D N 2.021 122.355 120.400 -0.109 0.000 2.692 276 D HA 0.531 5.170 4.640 -0.001 0.000 0.303 276 D C -1.894 174.347 176.300 -0.097 0.000 1.278 276 D CA -0.256 53.674 54.000 -0.116 0.000 0.852 276 D CB 2.523 43.201 40.800 -0.203 0.000 1.375 276 D HN 0.970 nan 8.370 nan 0.000 0.453 277 N N -0.210 118.435 118.700 -0.092 0.000 3.127 277 N HA 0.519 5.258 4.740 -0.001 0.000 0.239 277 N C -1.968 173.506 175.510 -0.060 0.000 1.407 277 N CA -0.707 52.290 53.050 -0.087 0.000 0.891 277 N CB 1.564 40.006 38.487 -0.075 0.000 1.447 277 N HN 0.189 nan 8.380 nan 0.000 0.507 278 Q N 0.479 120.234 119.800 -0.075 0.000 2.281 278 Q HA 0.518 4.857 4.340 -0.001 0.000 0.263 278 Q C -2.036 173.933 176.000 -0.052 0.000 0.989 278 Q CA -0.355 55.452 55.803 0.007 0.000 0.852 278 Q CB 1.502 30.295 28.738 0.092 0.000 1.337 278 Q HN 0.746 nan 8.270 nan 0.000 0.418 279 L N 2.812 124.019 121.223 -0.026 0.000 2.397 279 L HA 0.649 4.988 4.340 -0.001 0.000 0.271 279 L C -0.490 176.380 176.870 0.001 0.000 1.148 279 L CA -0.770 54.047 54.840 -0.038 0.000 0.825 279 L CB 1.158 43.221 42.059 0.005 0.000 1.117 279 L HN 0.430 nan 8.230 nan 0.000 0.456 280 V N 1.721 121.630 119.914 -0.008 0.000 2.447 280 V HA 0.121 4.240 4.120 -0.001 0.000 0.292 280 V C -0.484 175.613 176.094 0.005 0.000 1.021 280 V CA -0.761 61.542 62.300 0.005 0.000 0.850 280 V CB 1.713 33.538 31.823 0.004 0.000 1.005 280 V HN 0.727 nan 8.190 nan 0.000 0.426 281 D N 4.351 124.757 120.400 0.010 0.000 2.425 281 D HA 0.369 5.008 4.640 -0.001 0.000 0.247 281 D C -0.284 176.021 176.300 0.008 0.000 1.147 281 D CA 0.497 54.503 54.000 0.010 0.000 0.879 281 D CB 0.786 41.592 40.800 0.010 0.000 1.179 281 D HN 0.394 nan 8.370 nan 0.000 0.456 282 L N 0.000 121.228 121.223 0.008 0.000 2.949 282 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 282 L CA 0.000 54.844 54.840 0.007 0.000 0.813 282 L CB 0.000 42.063 42.059 0.007 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502