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 3meq_1_B DATA FIRST_RESID 3 DATA SEQUENCE KTMKAAVVRA FGKPLTIDEV PIPQPGPGQI QVAIQASGVC HTDLHAAEGD DATA SEQUENCE WPVKPNPPFI PGHEGVGFVS AVGSGVKHVK EGDRVGIPWL YTACGHCRHC DATA SEQUENCE LGGWETLCEE QLNTGYSVNG GFAEYVVADP NFVGHLPKNI DFNEIAPVLC DATA SEQUENCE AGVTVYKGLK VTDTKPGDWV VISGIGGLGH MAVQYARAMG LNVAAVDIDD DATA SEQUENCE RKLDLARRLG ATVTVNAKTV ADPAAYIRKE TDGGAQGVLV TAVSPKAFEQ DATA SEQUENCE ALGMVARGGT VSLNGLPPGD FPLSIFNMVL NGVTVRGSIV GTRLDLQESL DATA SEQUENCE DFAADGKVKA TIQTGKLEDI NAIFDDMRXX XXXGRIVMDL TQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.582 176.600 -0.030 0.000 0.988 3 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 3 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 4 T N -0.795 113.757 114.554 -0.005 0.000 2.930 4 T HA 0.825 5.172 4.350 -0.005 0.000 0.290 4 T C 0.144 174.876 174.700 0.054 0.000 1.052 4 T CA -0.002 62.106 62.100 0.014 0.000 1.017 4 T CB 1.345 70.222 68.868 0.015 0.000 1.137 4 T HN 0.950 nan 8.240 nan 0.000 0.511 5 M N -1.003 118.643 119.600 0.076 0.000 2.593 5 M HA 0.882 5.359 4.480 -0.005 0.000 0.290 5 M C -0.535 175.811 176.300 0.076 0.000 1.244 5 M CA -1.264 54.112 55.300 0.127 0.000 0.857 5 M CB 1.296 34.040 32.600 0.239 0.000 1.738 5 M HN 0.803 nan 8.290 nan 0.000 0.461 6 K N 0.900 121.336 120.400 0.061 0.000 2.218 6 K HA 0.863 5.180 4.320 -0.005 0.000 0.276 6 K C -0.579 176.041 176.600 0.033 0.000 1.022 6 K CA -0.058 56.246 56.287 0.029 0.000 0.946 6 K CB 0.861 33.364 32.500 0.004 0.000 1.000 6 K HN 1.149 nan 8.250 nan 0.000 0.468 7 A N 0.326 123.160 122.820 0.023 0.000 2.547 7 A HA 0.749 5.066 4.320 -0.005 0.000 0.297 7 A C -0.656 176.939 177.584 0.019 0.000 1.056 7 A CA -0.154 51.904 52.037 0.036 0.000 0.688 7 A CB 1.346 20.375 19.000 0.048 0.000 1.282 7 A HN 1.851 nan 8.150 nan 0.000 0.400 8 A N 1.580 124.428 122.820 0.045 0.000 2.316 8 A HA 0.597 4.915 4.320 -0.005 0.000 0.311 8 A C -0.388 177.209 177.584 0.021 0.000 1.339 8 A CA -0.279 51.779 52.037 0.036 0.000 0.960 8 A CB -0.199 18.837 19.000 0.060 0.000 1.152 8 A HN 1.290 nan 8.150 nan 0.000 0.547 9 V N 3.759 123.644 119.914 -0.048 0.000 2.435 9 V HA 0.246 4.363 4.120 -0.005 0.000 0.290 9 V C 0.158 176.128 176.094 -0.208 0.000 1.030 9 V CA -0.650 61.566 62.300 -0.140 0.000 0.881 9 V CB 1.624 33.387 31.823 -0.100 0.000 0.983 9 V HN 0.555 nan 8.190 nan 0.000 0.445 10 V N 6.794 126.447 119.914 -0.434 0.000 2.405 10 V HA 0.264 4.382 4.120 -0.005 0.000 0.264 10 V C 1.234 177.132 176.094 -0.325 0.000 1.048 10 V CA -0.027 62.016 62.300 -0.429 0.000 0.966 10 V CB 0.446 31.821 31.823 -0.746 0.000 1.015 10 V HN 0.842 nan 8.190 nan 0.000 0.477 11 R N 3.273 123.653 120.500 -0.201 0.000 2.237 11 R HA 0.495 4.833 4.340 -0.005 0.000 0.195 11 R C 0.483 176.669 176.300 -0.190 0.000 0.956 11 R CA 0.619 56.622 56.100 -0.162 0.000 1.029 11 R CB 0.716 30.954 30.300 -0.104 0.000 0.972 11 R HN 0.666 nan 8.270 nan 0.000 0.493 12 A N 0.913 123.618 122.820 -0.192 0.000 2.488 12 A HA 0.502 4.819 4.320 -0.005 0.000 0.295 12 A C -1.080 176.428 177.584 -0.126 0.000 1.045 12 A CA -0.818 51.098 52.037 -0.202 0.000 0.703 12 A CB 0.674 19.622 19.000 -0.086 0.000 1.271 12 A HN 0.035 nan 8.150 nan 0.000 0.400 13 F N 1.652 121.613 119.950 0.018 0.000 2.623 13 F HA 0.368 4.893 4.527 -0.004 0.000 0.383 13 F C 1.756 177.552 175.800 -0.007 0.000 1.077 13 F CA 1.909 59.915 58.000 0.009 0.000 1.268 13 F CB 0.287 39.294 39.000 0.012 0.000 1.053 13 F HN 1.338 nan 8.300 nan 0.000 0.571 14 G N 1.298 110.210 108.800 0.187 0.000 2.234 14 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.260 14 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.260 14 G C 0.473 175.406 174.900 0.054 0.000 0.987 14 G CA -0.074 45.077 45.100 0.084 0.000 0.625 14 G HN 0.448 nan 8.290 nan 0.000 0.532 15 K N 0.813 121.243 120.400 0.050 0.000 2.106 15 K HA 0.570 4.887 4.320 -0.005 0.000 0.246 15 K C -2.302 174.316 176.600 0.030 0.000 0.987 15 K CA -2.131 54.173 56.287 0.028 0.000 0.904 15 K CB 0.396 32.902 32.500 0.010 0.000 1.071 15 K HN 0.016 nan 8.250 nan 0.000 0.453 16 P HA 0.023 nan 4.420 nan 0.000 0.265 16 P C -0.489 176.824 177.300 0.021 0.000 1.187 16 P CA -0.201 62.920 63.100 0.036 0.000 0.766 16 P CB 0.275 31.985 31.700 0.018 0.000 0.820 17 L N 2.452 123.700 121.223 0.041 0.000 2.397 17 L HA 0.278 4.615 4.340 -0.005 0.000 0.271 17 L C 1.041 177.902 176.870 -0.015 0.000 1.148 17 L CA 0.621 55.466 54.840 0.008 0.000 0.825 17 L CB 0.113 42.199 42.059 0.044 0.000 1.117 17 L HN 0.425 nan 8.230 nan 0.000 0.456 18 T N 0.805 115.339 114.554 -0.032 0.000 2.829 18 T HA 0.583 4.930 4.350 -0.005 0.000 0.282 18 T C -0.045 174.636 174.700 -0.032 0.000 0.990 18 T CA -0.815 61.266 62.100 -0.032 0.000 1.028 18 T CB 1.020 69.868 68.868 -0.033 0.000 0.951 18 T HN 0.188 nan 8.240 nan 0.000 0.460 19 I N 3.728 124.279 120.570 -0.033 0.000 2.308 19 I HA 0.352 4.519 4.170 -0.005 0.000 0.293 19 I C -0.197 175.907 176.117 -0.022 0.000 1.078 19 I CA -0.315 60.967 61.300 -0.031 0.000 1.292 19 I CB -0.226 37.750 38.000 -0.040 0.000 1.423 19 I HN 0.694 nan 8.210 nan 0.000 0.493 20 D N 5.188 125.579 120.400 -0.015 0.000 2.419 20 D HA 0.339 4.977 4.640 -0.005 0.000 0.234 20 D C -0.064 176.236 176.300 0.000 0.000 1.014 20 D CA -0.491 53.503 54.000 -0.010 0.000 0.919 20 D CB 1.978 42.769 40.800 -0.014 0.000 1.366 20 D HN 0.278 nan 8.370 nan 0.000 0.490 21 E N 0.964 121.165 120.200 0.002 0.000 2.089 21 E HA 0.357 4.704 4.350 -0.005 0.000 0.284 21 E C -0.244 176.362 176.600 0.010 0.000 1.023 21 E CA -0.492 55.914 56.400 0.010 0.000 0.819 21 E CB 1.528 31.233 29.700 0.007 0.000 1.076 21 E HN 0.301 nan 8.360 nan 0.000 0.396 22 V N 0.707 120.633 119.914 0.019 0.000 3.074 22 V HA 0.685 4.802 4.120 -0.005 0.000 0.314 22 V C -2.663 173.442 176.094 0.020 0.000 1.117 22 V CA -2.761 59.549 62.300 0.016 0.000 1.014 22 V CB 2.025 33.859 31.823 0.019 0.000 1.057 22 V HN 0.319 nan 8.190 nan 0.000 0.438 23 P HA 0.356 nan 4.420 nan 0.000 0.272 23 P C -0.322 176.980 177.300 0.003 0.000 1.223 23 P CA -0.050 63.051 63.100 0.001 0.000 0.784 23 P CB 0.606 32.304 31.700 -0.004 0.000 0.923 24 I N 4.323 124.876 120.570 -0.028 0.000 2.436 24 I HA 0.118 4.286 4.170 -0.005 0.000 0.289 24 I C -1.581 174.504 176.117 -0.054 0.000 1.083 24 I CA -1.990 59.269 61.300 -0.067 0.000 1.372 24 I CB 0.421 38.287 38.000 -0.223 0.000 1.408 24 I HN 0.168 nan 8.210 nan 0.000 0.516 25 P HA 0.060 nan 4.420 nan 0.000 0.271 25 P C -1.075 176.221 177.300 -0.008 0.000 1.220 25 P CA -0.279 62.828 63.100 0.011 0.000 0.768 25 P CB 0.694 32.426 31.700 0.052 0.000 0.848 26 Q N 3.495 123.292 119.800 -0.005 0.000 2.245 26 Q HA 0.414 4.751 4.340 -0.005 0.000 0.256 26 Q C -2.103 173.910 176.000 0.022 0.000 0.942 26 Q CA -2.062 53.736 55.803 -0.007 0.000 0.896 26 Q CB 0.826 29.555 28.738 -0.015 0.000 1.272 26 Q HN 0.416 nan 8.270 nan 0.000 0.442 27 P HA 0.195 nan 4.420 nan 0.000 0.287 27 P C -0.072 177.251 177.300 0.038 0.000 1.281 27 P CA -0.096 63.032 63.100 0.046 0.000 0.781 27 P CB 0.928 32.659 31.700 0.052 0.000 0.903 28 G N 4.472 113.298 108.800 0.044 0.000 2.535 28 G HA2 0.395 4.352 3.960 -0.005 0.000 0.282 28 G HA3 0.395 4.352 3.960 -0.005 0.000 0.282 28 G C -2.583 172.341 174.900 0.040 0.000 1.350 28 G CA -1.576 43.547 45.100 0.037 0.000 1.039 28 G HN 0.306 nan 8.290 nan 0.000 0.509 29 P HA 0.164 nan 4.420 nan 0.000 0.265 29 P C 0.863 178.190 177.300 0.044 0.000 1.187 29 P CA 1.498 64.620 63.100 0.035 0.000 0.766 29 P CB 0.752 32.470 31.700 0.031 0.000 0.820 30 G N 1.135 109.961 108.800 0.044 0.000 2.180 30 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.263 30 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.263 30 G C -0.021 174.913 174.900 0.057 0.000 0.989 30 G CA 0.049 45.181 45.100 0.052 0.000 0.692 30 G HN 0.607 nan 8.290 nan 0.000 0.526 31 Q N -0.746 119.088 119.800 0.057 0.000 2.416 31 Q HA 0.786 5.123 4.340 -0.005 0.000 0.279 31 Q C 0.393 176.430 176.000 0.062 0.000 1.101 31 Q CA -0.794 55.046 55.803 0.062 0.000 0.830 31 Q CB 2.243 31.027 28.738 0.076 0.000 1.402 31 Q HN 0.684 nan 8.270 nan 0.000 0.445 32 I N -2.609 118.001 120.570 0.067 0.000 3.002 32 I HA 0.570 4.738 4.170 -0.005 0.000 0.310 32 I C -1.082 175.092 176.117 0.094 0.000 1.087 32 I CA -1.072 60.274 61.300 0.076 0.000 1.017 32 I CB 2.247 40.293 38.000 0.078 0.000 1.226 32 I HN 0.488 nan 8.210 nan 0.000 0.443 33 Q N 2.369 122.232 119.800 0.106 0.000 2.337 33 Q HA 0.680 5.017 4.340 -0.005 0.000 0.266 33 Q C -1.947 174.156 176.000 0.172 0.000 1.023 33 Q CA -0.792 55.095 55.803 0.139 0.000 0.829 33 Q CB 2.631 31.440 28.738 0.118 0.000 1.306 33 Q HN 0.705 nan 8.270 nan 0.000 0.449 34 V N 2.121 122.151 119.914 0.194 0.000 2.487 34 V HA 0.571 4.688 4.120 -0.005 0.000 0.298 34 V C -0.474 175.704 176.094 0.140 0.000 1.028 34 V CA -0.889 61.505 62.300 0.157 0.000 0.860 34 V CB 1.484 33.363 31.823 0.093 0.000 0.991 34 V HN 0.876 nan 8.190 nan 0.000 0.427 35 A N 6.343 129.205 122.820 0.071 0.000 2.376 35 A HA 0.572 4.889 4.320 -0.005 0.000 0.298 35 A C -0.048 177.380 177.584 -0.260 0.000 1.271 35 A CA -0.311 51.588 52.037 -0.230 0.000 0.926 35 A CB -0.325 18.615 19.000 -0.100 0.000 1.141 35 A HN 0.626 nan 8.150 nan 0.000 0.539 36 I N 2.857 123.243 120.570 -0.308 0.000 2.533 36 I HA 0.054 4.221 4.170 -0.005 0.000 0.284 36 I C 0.885 176.792 176.117 -0.349 0.000 1.109 36 I CA 0.419 61.555 61.300 -0.273 0.000 1.412 36 I CB 0.905 38.809 38.000 -0.159 0.000 1.396 36 I HN 0.716 nan 8.210 nan 0.000 0.543 37 Q N 4.630 124.120 119.800 -0.517 0.000 2.394 37 Q HA 0.356 4.693 4.340 -0.005 0.000 0.218 37 Q C 0.341 176.156 176.000 -0.309 0.000 0.907 37 Q CA 0.488 55.977 55.803 -0.523 0.000 0.919 37 Q CB 0.837 28.942 28.738 -1.054 0.000 1.051 37 Q HN 0.744 nan 8.270 nan 0.000 0.538 38 A N 0.162 122.825 122.820 -0.261 0.000 2.539 38 A HA 0.688 5.005 4.320 -0.005 0.000 0.296 38 A C -1.132 176.416 177.584 -0.060 0.000 1.073 38 A CA -0.482 51.495 52.037 -0.101 0.000 0.700 38 A CB 2.147 21.149 19.000 0.003 0.000 1.296 38 A HN -0.077 nan 8.150 nan 0.000 0.405 39 S N 0.220 115.901 115.700 -0.030 0.000 2.680 39 S HA 0.563 5.031 4.470 -0.005 0.000 0.262 39 S C 0.043 174.658 174.600 0.025 0.000 1.138 39 S CA 0.166 58.380 58.200 0.024 0.000 1.072 39 S CB 0.448 63.672 63.200 0.040 0.000 1.097 39 S HN 1.809 nan 8.310 nan 0.000 0.468 40 G N 2.173 111.014 108.800 0.068 0.000 2.503 40 G HA2 0.526 4.483 3.960 -0.005 0.000 0.257 40 G HA3 0.526 4.483 3.960 -0.005 0.000 0.257 40 G C -0.696 174.275 174.900 0.118 0.000 1.214 40 G CA -0.308 44.828 45.100 0.060 0.000 0.839 40 G HN 0.715 nan 8.290 nan 0.000 0.559 41 V N 0.833 120.795 119.914 0.081 0.000 2.409 41 V HA 0.307 4.425 4.120 -0.005 0.000 0.291 41 V C 0.049 176.214 176.094 0.119 0.000 1.020 41 V CA -0.774 61.623 62.300 0.162 0.000 0.848 41 V CB 0.909 32.750 31.823 0.029 0.000 0.990 41 V HN 0.894 nan 8.190 nan 0.000 0.430 42 C N 2.559 121.945 119.300 0.143 0.000 2.349 42 C HA 0.401 4.859 4.460 -0.005 0.000 0.361 42 C C 1.855 176.946 174.990 0.168 0.000 1.189 42 C CA -0.359 58.754 59.018 0.158 0.000 2.155 42 C CB 0.881 28.754 27.740 0.220 0.000 2.336 42 C HN 1.018 nan 8.230 nan 0.000 0.540 43 H N -0.060 119.124 119.070 0.190 0.000 2.421 43 H HA -0.100 4.453 4.556 -0.005 0.000 0.298 43 H C 2.032 177.449 175.328 0.149 0.000 1.087 43 H CA 2.197 58.328 56.048 0.139 0.000 1.330 43 H CB -0.179 29.686 29.762 0.172 0.000 1.388 43 H HN 0.690 nan 8.280 nan 0.000 0.526 44 T N 0.419 115.197 114.554 0.374 0.000 2.759 44 T HA -0.173 4.174 4.350 -0.005 0.000 0.269 44 T C 1.418 176.253 174.700 0.225 0.000 1.042 44 T CA 1.568 63.853 62.100 0.309 0.000 1.140 44 T CB -0.244 68.784 68.868 0.268 0.000 0.864 44 T HN 0.468 nan 8.240 nan 0.000 0.455 45 D N 0.847 121.428 120.400 0.301 0.000 2.144 45 D HA -0.049 4.588 4.640 -0.005 0.000 0.199 45 D C 2.099 178.404 176.300 0.008 0.000 0.984 45 D CA 0.655 54.817 54.000 0.271 0.000 0.834 45 D CB -0.309 40.741 40.800 0.417 0.000 0.955 45 D HN 0.308 nan 8.370 nan 0.000 0.465 46 L N 0.707 121.771 121.223 -0.265 0.000 2.017 46 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 46 L C 2.469 179.002 176.870 -0.563 0.000 1.073 46 L CA 1.448 55.799 54.840 -0.815 0.000 0.745 46 L CB -0.223 41.415 42.059 -0.701 0.000 0.894 46 L HN 0.080 nan 8.230 nan 0.000 0.432 47 H N -0.299 118.544 119.070 -0.379 0.000 2.421 47 H HA -0.086 4.467 4.556 -0.004 0.000 0.298 47 H C 2.206 177.217 175.328 -0.528 0.000 1.087 47 H CA 1.252 56.922 56.048 -0.630 0.000 1.330 47 H CB -0.223 28.764 29.762 -1.292 0.000 1.388 47 H HN 0.552 nan 8.280 nan 0.000 0.526 48 A N 1.168 123.891 122.820 -0.162 0.000 1.877 48 A HA -0.063 4.254 4.320 -0.005 0.000 0.216 48 A C 2.696 180.407 177.584 0.212 0.000 1.186 48 A CA 1.665 53.681 52.037 -0.035 0.000 0.620 48 A CB -0.755 18.335 19.000 0.150 0.000 0.822 48 A HN 0.419 nan 8.150 nan 0.000 0.443 49 A N -0.660 122.232 122.820 0.120 0.000 2.015 49 A HA -0.087 4.230 4.320 -0.005 0.000 0.219 49 A C 1.883 179.571 177.584 0.173 0.000 1.163 49 A CA 1.501 53.619 52.037 0.134 0.000 0.646 49 A CB -0.276 18.694 19.000 -0.050 0.000 0.806 49 A HN 0.496 nan 8.150 nan 0.000 0.448 50 E N -1.367 118.826 120.200 -0.013 0.000 2.318 50 E HA 0.120 4.468 4.350 -0.005 0.000 0.193 50 E C 1.236 177.742 176.600 -0.157 0.000 0.998 50 E CA 0.708 57.087 56.400 -0.035 0.000 0.859 50 E CB -0.189 29.433 29.700 -0.129 0.000 0.812 50 E HN 0.771 nan 8.360 nan 0.000 0.492 51 G N 2.644 111.192 108.800 -0.421 0.000 2.198 51 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.257 51 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.257 51 G C 0.423 175.014 174.900 -0.515 0.000 1.042 51 G CA 0.577 45.021 45.100 -1.093 0.000 0.791 51 G HN 0.156 nan 8.290 nan 0.000 0.502 52 D N -1.076 119.152 120.400 -0.287 0.000 2.178 52 D HA 0.010 4.647 4.640 -0.005 0.000 0.202 52 D C 1.194 177.557 176.300 0.104 0.000 0.974 52 D CA 0.793 54.742 54.000 -0.085 0.000 0.841 52 D CB 0.124 40.910 40.800 -0.023 0.000 0.953 52 D HN 0.523 nan 8.370 nan 0.000 0.478 53 W N -0.235 121.039 121.300 -0.045 0.000 2.415 53 W HA 0.277 4.935 4.660 -0.003 0.000 0.355 53 W C -1.277 175.223 176.519 -0.031 0.000 1.161 53 W CA -2.444 54.882 57.345 -0.033 0.000 1.315 53 W CB -0.597 28.876 29.460 0.021 0.000 1.261 53 W HN -0.179 nan 8.180 nan 0.000 0.636 54 P HA -0.133 nan 4.420 nan 0.000 0.215 54 P C 0.253 177.612 177.300 0.098 0.000 1.157 54 P CA 1.412 64.562 63.100 0.084 0.000 0.868 54 P CB 0.125 31.838 31.700 0.022 0.000 0.788 55 V N 1.116 121.114 119.914 0.140 0.000 2.406 55 V HA 0.144 4.261 4.120 -0.005 0.000 0.272 55 V C 0.489 176.752 176.094 0.282 0.000 1.043 55 V CA -0.240 62.156 62.300 0.160 0.000 0.915 55 V CB 0.772 32.672 31.823 0.129 0.000 0.988 55 V HN 0.002 nan 8.190 nan 0.000 0.466 56 K N 5.591 126.090 120.400 0.166 0.000 2.166 56 K HA 0.575 4.892 4.320 -0.005 0.000 0.245 56 K C -2.495 174.095 176.600 -0.017 0.000 0.967 56 K CA -1.734 54.592 56.287 0.064 0.000 0.863 56 K CB 1.423 33.889 32.500 -0.057 0.000 1.107 56 K HN 0.367 nan 8.250 nan 0.000 0.436 57 P HA 0.016 nan 4.420 nan 0.000 0.272 57 P C -1.008 176.224 177.300 -0.114 0.000 1.254 57 P CA -0.327 62.460 63.100 -0.522 0.000 0.795 57 P CB 0.362 31.265 31.700 -1.327 0.000 1.022 58 N N -0.132 118.452 118.700 -0.193 0.000 2.776 58 N HA 0.333 5.070 4.740 -0.005 0.000 0.245 58 N C -2.600 172.904 175.510 -0.010 0.000 1.121 58 N CA -2.015 51.005 53.050 -0.050 0.000 0.852 58 N CB -0.150 38.311 38.487 -0.044 0.000 1.142 58 N HN 0.140 nan 8.380 nan 0.000 0.514 59 P HA 0.126 nan 4.420 nan 0.000 0.267 59 P C -2.531 174.756 177.300 -0.022 0.000 1.200 59 P CA -0.684 62.417 63.100 0.002 0.000 0.772 59 P CB 0.016 31.546 31.700 -0.284 0.000 0.855 60 P HA 0.315 nan 4.420 nan 0.000 0.279 60 P C -1.072 176.292 177.300 0.106 0.000 1.239 60 P CA -0.048 63.045 63.100 -0.012 0.000 0.789 60 P CB 0.416 32.089 31.700 -0.044 0.000 0.933 61 F N -0.075 119.821 119.950 -0.091 0.000 2.686 61 F HA 0.664 5.188 4.527 -0.004 0.000 0.311 61 F C -1.572 174.203 175.800 -0.042 0.000 1.128 61 F CA -1.457 56.500 58.000 -0.071 0.000 0.946 61 F CB 0.975 39.919 39.000 -0.094 0.000 1.336 61 F HN 0.033 nan 8.300 nan 0.000 0.457 62 I N 3.114 123.693 120.570 0.016 0.000 2.330 62 I HA 0.411 4.578 4.170 -0.005 0.000 0.289 62 I C -2.369 173.758 176.117 0.017 0.000 1.001 62 I CA -2.107 59.158 61.300 -0.057 0.000 1.193 62 I CB 1.621 39.647 38.000 0.043 0.000 1.345 62 I HN 0.367 nan 8.210 nan 0.000 0.461 63 P HA 0.326 nan 4.420 nan 0.000 0.286 63 P C -0.288 176.597 177.300 -0.691 0.000 1.293 63 P CA -0.120 62.795 63.100 -0.308 0.000 0.770 63 P CB 0.596 31.977 31.700 -0.530 0.000 1.206 64 G N -0.075 108.359 108.800 -0.610 0.000 3.435 64 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.683 64 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.683 64 G C -0.352 174.601 174.900 0.089 0.000 1.189 64 G CA -0.544 44.321 45.100 -0.391 0.000 1.069 64 G HN 0.874 nan 8.290 nan 0.000 0.508 65 H N 0.483 119.672 119.070 0.198 0.000 2.549 65 H HA 0.434 4.988 4.556 -0.004 0.000 0.253 65 H C 0.084 175.558 175.328 0.243 0.000 1.170 65 H CA -0.034 56.175 56.048 0.269 0.000 0.943 65 H CB 0.724 30.747 29.762 0.435 0.000 1.849 65 H HN 0.563 nan 8.280 nan 0.000 0.603 66 E N 1.142 121.395 120.200 0.089 0.000 3.428 66 E HA 0.211 4.558 4.350 -0.005 0.000 0.191 66 E C 0.197 176.866 176.600 0.113 0.000 0.980 66 E CA -0.494 55.970 56.400 0.107 0.000 1.305 66 E CB 1.121 30.858 29.700 0.061 0.000 1.105 66 E HN 0.499 nan 8.360 nan 0.000 0.455 67 G N 1.324 110.200 108.800 0.127 0.000 2.370 67 G HA2 0.404 4.361 3.960 -0.005 0.000 0.272 67 G HA3 0.404 4.361 3.960 -0.005 0.000 0.272 67 G C 0.095 175.026 174.900 0.052 0.000 1.208 67 G CA -0.247 44.905 45.100 0.086 0.000 0.856 67 G HN 0.074 nan 8.290 nan 0.000 0.500 68 V N 0.935 120.844 119.914 -0.009 0.000 2.789 68 V HA 1.055 5.173 4.120 -0.005 0.000 0.311 68 V C 0.281 176.198 176.094 -0.295 0.000 1.073 68 V CA 0.098 62.390 62.300 -0.013 0.000 0.921 68 V CB 1.387 33.306 31.823 0.159 0.000 1.009 68 V HN 1.515 nan 8.190 nan 0.000 0.426 69 G N 2.414 111.022 108.800 -0.320 0.000 2.450 69 G HA2 0.557 4.514 3.960 -0.005 0.000 0.273 69 G HA3 0.557 4.514 3.960 -0.005 0.000 0.273 69 G C -2.014 172.644 174.900 -0.403 0.000 1.221 69 G CA -0.685 43.967 45.100 -0.747 0.000 0.900 69 G HN 0.660 nan 8.290 nan 0.000 0.483 70 F N 0.606 120.525 119.950 -0.052 0.000 2.443 70 F HA 0.570 5.094 4.527 -0.005 0.000 0.335 70 F C 0.819 176.658 175.800 0.066 0.000 1.104 70 F CA -0.802 57.243 58.000 0.076 0.000 1.013 70 F CB 2.108 41.156 39.000 0.079 0.000 1.136 70 F HN 0.190 nan 8.300 nan 0.000 0.470 71 V N 2.730 122.817 119.914 0.289 0.000 2.557 71 V HA 0.006 4.123 4.120 -0.005 0.000 0.301 71 V C 0.725 176.938 176.094 0.200 0.000 1.026 71 V CA 0.976 63.398 62.300 0.204 0.000 1.137 71 V CB 0.418 32.344 31.823 0.171 0.000 0.917 71 V HN 0.988 nan 8.190 nan 0.000 0.484 72 S N 2.358 118.172 115.700 0.190 0.000 2.526 72 S HA 0.655 5.122 4.470 -0.005 0.000 0.220 72 S C 0.377 175.050 174.600 0.121 0.000 1.017 72 S CA 0.290 58.601 58.200 0.184 0.000 0.930 72 S CB 0.708 64.089 63.200 0.303 0.000 0.856 72 S HN 1.318 nan 8.310 nan 0.000 0.497 73 A N 0.499 123.382 122.820 0.105 0.000 2.594 73 A HA 0.686 5.003 4.320 -0.005 0.000 0.296 73 A C -1.586 176.039 177.584 0.068 0.000 1.061 73 A CA -0.617 51.460 52.037 0.067 0.000 0.689 73 A CB 1.349 20.373 19.000 0.040 0.000 1.280 73 A HN 0.389 nan 8.150 nan 0.000 0.406 74 V N 1.351 121.297 119.914 0.053 0.000 2.531 74 V HA 0.699 4.816 4.120 -0.005 0.000 0.301 74 V C 0.922 177.040 176.094 0.040 0.000 1.034 74 V CA 0.040 62.371 62.300 0.052 0.000 0.865 74 V CB 1.678 33.531 31.823 0.050 0.000 0.995 74 V HN 1.429 nan 8.190 nan 0.000 0.424 75 G N 2.502 111.327 108.800 0.042 0.000 2.580 75 G HA2 0.411 4.368 3.960 -0.005 0.000 0.278 75 G HA3 0.411 4.368 3.960 -0.005 0.000 0.278 75 G C 0.111 175.028 174.900 0.029 0.000 1.212 75 G CA -0.379 44.742 45.100 0.035 0.000 0.939 75 G HN 0.676 nan 8.290 nan 0.000 0.513 76 S N -0.806 114.909 115.700 0.024 0.000 2.558 76 S HA 0.359 4.826 4.470 -0.005 0.000 0.293 76 S C 1.534 176.146 174.600 0.020 0.000 1.292 76 S CA 0.998 59.209 58.200 0.019 0.000 1.063 76 S CB 0.735 63.945 63.200 0.017 0.000 0.831 76 S HN 1.976 nan 8.310 nan 0.000 0.499 77 G N 1.477 110.284 108.800 0.012 0.000 2.189 77 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.267 77 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.267 77 G C 0.153 175.060 174.900 0.011 0.000 0.975 77 G CA 0.140 45.246 45.100 0.010 0.000 0.644 77 G HN 0.730 nan 8.290 nan 0.000 0.537 78 V N 1.182 121.106 119.914 0.017 0.000 2.555 78 V HA 0.363 4.480 4.120 -0.005 0.000 0.286 78 V C 0.794 176.889 176.094 0.001 0.000 1.044 78 V CA 0.126 62.442 62.300 0.026 0.000 1.026 78 V CB 1.332 33.181 31.823 0.043 0.000 0.981 78 V HN 0.347 nan 8.190 nan 0.000 0.480 79 K N 4.087 124.486 120.400 -0.002 0.000 2.110 79 K HA 0.502 4.819 4.320 -0.005 0.000 0.263 79 K C 0.493 177.078 176.600 -0.025 0.000 0.975 79 K CA -0.675 55.547 56.287 -0.109 0.000 0.895 79 K CB 0.920 33.340 32.500 -0.134 0.000 1.060 79 K HN 0.834 nan 8.250 nan 0.000 0.448 80 H N -1.703 117.379 119.070 0.019 0.000 4.905 80 H HA -0.212 4.341 4.556 -0.005 0.000 0.065 80 H C 0.178 175.527 175.328 0.036 0.000 0.584 80 H CA 1.424 57.481 56.048 0.015 0.000 0.984 80 H CB -1.508 28.250 29.762 -0.006 0.000 0.446 80 H HN 0.352 nan 8.280 nan 0.000 0.786 81 V N 5.528 125.547 119.914 0.176 0.000 2.681 81 V HA 0.008 4.125 4.120 -0.005 0.000 0.306 81 V C 0.968 177.127 176.094 0.107 0.000 1.077 81 V CA 1.559 63.951 62.300 0.152 0.000 1.224 81 V CB 0.409 32.322 31.823 0.151 0.000 0.879 81 V HN 0.431 nan 8.190 nan 0.000 0.494 82 K N 3.037 123.503 120.400 0.110 0.000 2.433 82 K HA 0.643 4.961 4.320 -0.005 0.000 0.252 82 K C -0.686 175.975 176.600 0.101 0.000 1.015 82 K CA -1.098 55.241 56.287 0.087 0.000 0.860 82 K CB 1.893 34.433 32.500 0.066 0.000 1.359 82 K HN 0.475 nan 8.250 nan 0.000 0.452 83 E N -0.152 120.097 120.200 0.081 0.000 2.452 83 E HA 0.136 4.483 4.350 -0.005 0.000 0.261 83 E C 0.627 177.276 176.600 0.082 0.000 0.987 83 E CA 1.408 57.859 56.400 0.085 0.000 0.926 83 E CB 0.339 30.072 29.700 0.056 0.000 0.934 83 E HN 0.883 nan 8.360 nan 0.000 0.452 84 G N 2.971 111.836 108.800 0.110 0.000 2.225 84 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.254 84 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.254 84 G C -0.141 174.932 174.900 0.288 0.000 0.988 84 G CA 0.029 45.189 45.100 0.101 0.000 0.625 84 G HN 0.586 nan 8.290 nan 0.000 0.527 85 D N 0.649 121.199 120.400 0.250 0.000 2.455 85 D HA 0.334 4.972 4.640 -0.005 0.000 0.241 85 D C 0.950 177.448 176.300 0.329 0.000 1.138 85 D CA 0.154 54.311 54.000 0.261 0.000 0.877 85 D CB 0.446 41.377 40.800 0.219 0.000 1.187 85 D HN 0.320 nan 8.370 nan 0.000 0.451 86 R N 1.326 121.999 120.500 0.288 0.000 2.210 86 R HA 0.366 4.703 4.340 -0.005 0.000 0.338 86 R C -0.466 175.921 176.300 0.146 0.000 1.062 86 R CA -0.449 55.781 56.100 0.216 0.000 0.902 86 R CB 0.405 30.778 30.300 0.122 0.000 1.050 86 R HN 0.297 nan 8.270 nan 0.000 0.461 87 V N -0.090 119.888 119.914 0.107 0.000 3.114 87 V HA 0.915 5.032 4.120 -0.005 0.000 0.308 87 V C -0.258 175.855 176.094 0.031 0.000 1.168 87 V CA -0.891 61.419 62.300 0.016 0.000 1.015 87 V CB 2.093 33.893 31.823 -0.038 0.000 1.050 87 V HN 0.716 nan 8.190 nan 0.000 0.433 88 G N 1.314 110.119 108.800 0.009 0.000 2.498 88 G HA2 0.738 4.695 3.960 -0.005 0.000 0.312 88 G HA3 0.738 4.695 3.960 -0.005 0.000 0.312 88 G C -1.478 173.454 174.900 0.053 0.000 1.230 88 G CA -0.867 44.263 45.100 0.049 0.000 0.968 88 G HN 0.824 nan 8.290 nan 0.000 0.481 89 I N 2.828 123.458 120.570 0.100 0.000 2.460 89 I HA 0.303 4.470 4.170 -0.005 0.000 0.277 89 I C -1.994 174.248 176.117 0.208 0.000 1.057 89 I CA -1.919 59.462 61.300 0.135 0.000 1.179 89 I CB 1.739 39.836 38.000 0.161 0.000 1.329 89 I HN 0.232 nan 8.210 nan 0.000 0.478 90 P HA -0.029 nan 4.420 nan 0.000 0.293 90 P C 0.993 178.513 177.300 0.367 0.000 1.304 90 P CA -0.474 62.809 63.100 0.304 0.000 0.767 90 P CB 1.034 32.886 31.700 0.254 0.000 1.247 91 W N 0.458 121.872 121.300 0.190 0.000 2.302 91 W HA -0.166 4.490 4.660 -0.006 0.000 0.320 91 W C 0.359 176.915 176.519 0.061 0.000 1.241 91 W CA 0.712 58.086 57.345 0.048 0.000 1.264 91 W CB -0.525 28.891 29.460 -0.073 0.000 1.154 91 W HN 0.074 nan 8.180 nan 0.000 0.483 92 L N 1.971 123.268 121.223 0.123 0.000 2.454 92 L HA -0.034 4.303 4.340 -0.005 0.000 0.284 92 L C 0.678 177.531 176.870 -0.028 0.000 1.139 92 L CA 0.217 55.036 54.840 -0.033 0.000 0.911 92 L CB -0.252 41.872 42.059 0.110 0.000 1.262 92 L HN 0.139 nan 8.230 nan 0.000 0.453 93 Y N 3.537 123.678 120.300 -0.265 0.000 2.206 93 Y HA 0.074 4.621 4.550 -0.005 0.000 0.292 93 Y C 1.058 176.712 175.900 -0.410 0.000 1.123 93 Y CA 1.266 59.239 58.100 -0.213 0.000 1.142 93 Y CB 0.424 38.762 38.460 -0.204 0.000 1.006 93 Y HN 0.608 nan 8.280 nan 0.000 0.518 94 T N -0.732 113.484 114.554 -0.563 0.000 2.786 94 T HA 0.688 5.035 4.350 -0.005 0.000 0.316 94 T C -1.968 172.200 174.700 -0.887 0.000 1.503 94 T CA -0.224 61.160 62.100 -1.192 0.000 1.019 94 T CB 1.023 69.609 68.868 -0.470 0.000 1.415 94 T HN 0.359 nan 8.240 nan 0.000 0.496 95 A N 0.133 122.462 122.820 -0.819 0.000 2.593 95 A HA 0.612 4.929 4.320 -0.005 0.000 0.290 95 A C 1.612 179.155 177.584 -0.068 0.000 1.126 95 A CA -0.069 51.818 52.037 -0.250 0.000 0.695 95 A CB 0.165 19.135 19.000 -0.049 0.000 1.290 95 A HN 1.542 nan 8.150 nan 0.000 0.414 96 C N -1.178 118.076 119.300 -0.077 0.000 2.435 96 C HA 0.435 4.892 4.460 -0.005 0.000 0.279 96 C C 2.084 177.041 174.990 -0.055 0.000 1.321 96 C CA 1.074 60.012 59.018 -0.133 0.000 1.752 96 C CB -0.985 26.517 27.740 -0.397 0.000 1.959 96 C HN 2.669 nan 8.230 nan 0.000 0.500 97 G N 0.942 109.743 108.800 0.002 0.000 2.205 97 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.261 97 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.261 97 G C 0.547 175.502 174.900 0.091 0.000 0.980 97 G CA 1.330 46.483 45.100 0.089 0.000 0.632 97 G HN 1.174 nan 8.290 nan 0.000 0.533 98 H N -1.217 117.897 119.070 0.073 0.000 2.986 98 H HA 0.534 5.087 4.556 -0.005 0.000 0.267 98 H C 1.603 176.954 175.328 0.038 0.000 1.072 98 H CA 0.338 56.416 56.048 0.050 0.000 1.202 98 H CB -0.849 28.937 29.762 0.039 0.000 1.535 98 H HN 0.907 nan 8.280 nan 0.000 0.522 99 C N 1.137 120.384 119.300 -0.088 0.000 2.470 99 C HA 0.380 4.837 4.460 -0.005 0.000 0.350 99 C C 2.353 177.338 174.990 -0.009 0.000 1.341 99 C CA -0.365 58.639 59.018 -0.023 0.000 2.440 99 C CB 1.810 29.501 27.740 -0.081 0.000 2.295 99 C HN 0.833 nan 8.230 nan 0.000 0.645 100 R N 0.288 120.739 120.500 -0.082 0.000 2.096 100 R HA -0.135 4.202 4.340 -0.005 0.000 0.235 100 R C 1.812 178.095 176.300 -0.028 0.000 1.127 100 R CA 1.895 57.946 56.100 -0.082 0.000 0.968 100 R CB -0.774 29.441 30.300 -0.142 0.000 0.861 100 R HN 0.893 nan 8.270 nan 0.000 0.440 101 H N 0.877 119.987 119.070 0.067 0.000 2.293 101 H HA -0.097 4.456 4.556 -0.005 0.000 0.300 101 H C 2.422 177.842 175.328 0.153 0.000 1.082 101 H CA 1.654 57.775 56.048 0.122 0.000 1.308 101 H CB -0.696 29.125 29.762 0.099 0.000 1.375 101 H HN 0.290 nan 8.280 nan 0.000 0.495 102 C N 0.850 120.277 119.300 0.213 0.000 2.429 102 C HA -0.088 4.369 4.460 -0.005 0.000 0.277 102 C C 3.105 178.170 174.990 0.125 0.000 1.262 102 C CA 0.508 59.619 59.018 0.154 0.000 1.733 102 C CB -1.158 26.638 27.740 0.094 0.000 2.010 102 C HN 0.407 nan 8.230 nan 0.000 0.483 103 L N 0.447 121.734 121.223 0.107 0.000 2.291 103 L HA 0.019 4.357 4.340 -0.005 0.000 0.214 103 L C 2.490 179.421 176.870 0.101 0.000 1.120 103 L CA 1.402 56.295 54.840 0.088 0.000 0.799 103 L CB -0.736 41.366 42.059 0.073 0.000 0.925 103 L HN 0.505 nan 8.230 nan 0.000 0.446 104 G N -1.272 107.620 108.800 0.153 0.000 3.042 104 G HA2 0.255 4.213 3.960 -0.005 0.000 0.212 104 G HA3 0.255 4.213 3.960 -0.005 0.000 0.212 104 G C 1.176 176.202 174.900 0.210 0.000 1.166 104 G CA 0.424 45.646 45.100 0.204 0.000 0.767 104 G HN 0.453 nan 8.290 nan 0.000 0.546 105 G N -1.437 107.436 108.800 0.122 0.000 2.137 105 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.237 105 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.237 105 G C 0.082 174.891 174.900 -0.150 0.000 1.002 105 G CA 0.042 45.126 45.100 -0.027 0.000 0.702 105 G HN 0.393 nan 8.290 nan 0.000 0.515 106 W N 0.940 122.285 121.300 0.075 0.000 1.505 106 W HA 0.409 5.068 4.660 -0.002 0.000 0.300 106 W C 1.471 178.030 176.519 0.068 0.000 0.826 106 W CA -0.074 57.309 57.345 0.062 0.000 2.485 106 W CB 0.456 29.955 29.460 0.064 0.000 2.163 106 W HN 0.356 nan 8.180 nan 0.000 0.518 107 E N -1.048 119.278 120.200 0.209 0.000 2.268 107 E HA -0.174 4.173 4.350 -0.005 0.000 0.195 107 E C 1.561 178.258 176.600 0.161 0.000 0.995 107 E CA 1.782 58.301 56.400 0.198 0.000 0.836 107 E CB -0.807 29.032 29.700 0.232 0.000 0.763 107 E HN 0.327 nan 8.360 nan 0.000 0.491 108 T N 0.206 114.857 114.554 0.162 0.000 2.897 108 T HA -0.087 4.261 4.350 -0.005 0.000 0.271 108 T C 1.960 176.708 174.700 0.080 0.000 1.084 108 T CA 1.010 63.194 62.100 0.141 0.000 1.123 108 T CB -0.337 68.631 68.868 0.165 0.000 0.865 108 T HN 0.185 nan 8.240 nan 0.000 0.496 109 L N 0.256 121.496 121.223 0.028 0.000 2.607 109 L HA 0.318 4.655 4.340 -0.005 0.000 0.228 109 L C 1.521 178.308 176.870 -0.139 0.000 1.123 109 L CA -0.644 54.082 54.840 -0.190 0.000 0.890 109 L CB -0.233 41.458 42.059 -0.613 0.000 1.103 109 L HN 0.345 nan 8.230 nan 0.000 0.468 110 C N 1.963 121.277 119.300 0.022 0.000 2.523 110 C HA -0.041 4.416 4.460 -0.005 0.000 0.406 110 C C 2.020 177.028 174.990 0.031 0.000 1.449 110 C CA -0.297 58.769 59.018 0.081 0.000 1.588 110 C CB 0.074 27.838 27.740 0.039 0.000 2.514 110 C HN 0.435 nan 8.230 nan 0.000 0.606 111 E N 2.661 122.901 120.200 0.067 0.000 2.338 111 E HA -0.104 4.243 4.350 -0.005 0.000 0.197 111 E C 1.153 177.748 176.600 -0.008 0.000 1.007 111 E CA 1.158 57.573 56.400 0.026 0.000 0.849 111 E CB 0.088 29.816 29.700 0.047 0.000 0.774 111 E HN 0.813 nan 8.360 nan 0.000 0.506 112 E N 1.224 121.410 120.200 -0.023 0.000 2.499 112 E HA 0.016 4.363 4.350 -0.005 0.000 0.199 112 E C 0.235 176.790 176.600 -0.075 0.000 1.016 112 E CA -0.243 56.132 56.400 -0.042 0.000 0.933 112 E CB 0.254 29.932 29.700 -0.038 0.000 1.050 112 E HN 0.299 nan 8.360 nan 0.000 0.462 113 Q N 0.766 120.509 119.800 -0.094 0.000 2.421 113 Q HA 0.224 4.561 4.340 -0.005 0.000 0.255 113 Q C -0.301 175.596 176.000 -0.172 0.000 1.013 113 Q CA 0.190 55.903 55.803 -0.151 0.000 0.895 113 Q CB 0.955 29.598 28.738 -0.158 0.000 1.271 113 Q HN 0.105 nan 8.270 nan 0.000 0.460 114 L N 1.895 123.003 121.223 -0.193 0.000 2.344 114 L HA 0.440 4.777 4.340 -0.005 0.000 0.272 114 L C -0.564 176.103 176.870 -0.338 0.000 1.035 114 L CA -0.823 53.885 54.840 -0.220 0.000 0.807 114 L CB 1.659 43.623 42.059 -0.159 0.000 1.237 114 L HN 0.777 nan 8.230 nan 0.000 0.442 115 N N -0.155 118.256 118.700 -0.482 0.000 2.399 115 N HA 0.291 5.028 4.740 -0.005 0.000 0.280 115 N C -1.111 174.101 175.510 -0.497 0.000 1.008 115 N CA -0.586 51.957 53.050 -0.845 0.000 0.894 115 N CB 1.741 39.233 38.487 -1.659 0.000 1.273 115 N HN 0.493 nan 8.380 nan 0.000 0.486 116 T N 1.271 115.674 114.554 -0.252 0.000 2.871 116 T HA 0.220 4.567 4.350 -0.005 0.000 0.296 116 T C 1.403 176.199 174.700 0.161 0.000 0.998 116 T CA 0.834 62.952 62.100 0.030 0.000 1.162 116 T CB 0.293 69.316 68.868 0.257 0.000 0.947 116 T HN 0.845 nan 8.240 nan 0.000 0.536 117 G N 1.836 110.716 108.800 0.133 0.000 2.160 117 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.251 117 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.251 117 G C 0.076 175.157 174.900 0.301 0.000 1.008 117 G CA 0.822 46.060 45.100 0.230 0.000 0.724 117 G HN 0.830 nan 8.290 nan 0.000 0.514 118 Y N -0.532 119.732 120.300 -0.059 0.000 3.324 118 Y HA 0.224 4.772 4.550 -0.004 0.000 0.187 118 Y C 2.311 177.988 175.900 -0.370 0.000 0.920 118 Y CA 1.288 59.267 58.100 -0.202 0.000 1.710 118 Y CB -0.089 38.354 38.460 -0.029 0.000 1.461 118 Y HN 0.488 nan 8.280 nan 0.000 0.360 119 S N 0.111 115.766 115.700 -0.074 0.000 2.535 119 S HA 0.342 4.809 4.470 -0.005 0.000 0.214 119 S C -0.142 174.330 174.600 -0.213 0.000 0.980 119 S CA 0.366 58.476 58.200 -0.150 0.000 0.907 119 S CB -0.163 62.977 63.200 -0.100 0.000 0.790 119 S HN 0.264 nan 8.310 nan 0.000 0.510 120 V N -1.711 118.053 119.914 -0.251 0.000 3.159 120 V HA 0.591 4.708 4.120 -0.005 0.000 0.308 120 V C -1.196 174.809 176.094 -0.149 0.000 1.190 120 V CA -1.506 60.628 62.300 -0.277 0.000 1.037 120 V CB 1.047 32.508 31.823 -0.604 0.000 1.060 120 V HN 0.025 nan 8.190 nan 0.000 0.437 121 N N 1.089 119.743 118.700 -0.078 0.000 2.441 121 N HA 0.549 5.286 4.740 -0.005 0.000 0.251 121 N C 0.279 175.812 175.510 0.038 0.000 1.242 121 N CA 0.985 54.055 53.050 0.033 0.000 0.898 121 N CB 1.460 39.975 38.487 0.047 0.000 1.100 121 N HN 1.186 nan 8.380 nan 0.000 0.443 122 G N -0.701 108.152 108.800 0.090 0.000 3.257 122 G HA2 0.483 4.441 3.960 -0.005 0.000 0.205 122 G HA3 0.483 4.441 3.960 -0.005 0.000 0.205 122 G C 0.488 175.464 174.900 0.127 0.000 1.234 122 G CA -0.250 44.919 45.100 0.116 0.000 0.918 122 G HN 0.468 nan 8.290 nan 0.000 0.602 123 G N -0.696 108.191 108.800 0.146 0.000 3.189 123 G HA2 0.256 4.213 3.960 -0.005 0.000 0.225 123 G HA3 0.256 4.213 3.960 -0.005 0.000 0.225 123 G C -0.061 175.019 174.900 0.301 0.000 1.159 123 G CA -0.169 45.042 45.100 0.186 0.000 0.763 123 G HN 0.200 nan 8.290 nan 0.000 0.549 124 F N 2.211 122.181 119.950 0.033 0.000 2.705 124 F HA 0.635 5.159 4.527 -0.004 0.000 0.355 124 F C 0.833 176.622 175.800 -0.018 0.000 1.172 124 F CA -1.026 56.968 58.000 -0.011 0.000 1.332 124 F CB -0.820 38.170 39.000 -0.016 0.000 1.621 124 F HN 0.216 nan 8.300 nan 0.000 0.605 125 A N -0.414 122.489 122.820 0.139 0.000 2.566 125 A HA 0.456 4.773 4.320 -0.005 0.000 0.290 125 A C 0.760 178.350 177.584 0.010 0.000 1.071 125 A CA -0.664 51.417 52.037 0.074 0.000 0.658 125 A CB 0.703 19.766 19.000 0.105 0.000 1.285 125 A HN 0.221 nan 8.150 nan 0.000 0.427 126 E N -0.909 119.284 120.200 -0.011 0.000 2.208 126 E HA 0.013 4.361 4.350 -0.005 0.000 0.193 126 E C -0.764 175.594 176.600 -0.403 0.000 0.988 126 E CA 1.310 57.595 56.400 -0.191 0.000 0.828 126 E CB 0.022 29.635 29.700 -0.145 0.000 0.763 126 E HN 0.525 nan 8.360 nan 0.000 0.478 127 Y N -1.038 119.280 120.300 0.030 0.000 2.553 127 Y HA 0.433 4.980 4.550 -0.005 0.000 0.347 127 Y C -0.474 175.460 175.900 0.057 0.000 1.019 127 Y CA -1.121 57.003 58.100 0.040 0.000 1.032 127 Y CB 1.927 40.411 38.460 0.039 0.000 1.284 127 Y HN -0.371 nan 8.280 nan 0.000 0.466 128 V N 2.378 122.433 119.914 0.235 0.000 2.760 128 V HA 0.450 4.567 4.120 -0.005 0.000 0.309 128 V C -0.863 175.344 176.094 0.189 0.000 1.077 128 V CA -1.013 61.400 62.300 0.189 0.000 0.910 128 V CB 2.026 33.950 31.823 0.169 0.000 1.008 128 V HN 0.531 nan 8.190 nan 0.000 0.424 129 V N 3.508 123.532 119.914 0.183 0.000 2.465 129 V HA 0.828 4.945 4.120 -0.005 0.000 0.279 129 V C 0.501 176.755 176.094 0.267 0.000 1.045 129 V CA 0.227 62.637 62.300 0.183 0.000 0.938 129 V CB 1.316 33.228 31.823 0.148 0.000 0.986 129 V HN 1.125 nan 8.190 nan 0.000 0.467 130 A N 3.651 126.571 122.820 0.168 0.000 2.485 130 A HA 0.693 5.010 4.320 -0.005 0.000 0.292 130 A C -1.001 176.518 177.584 -0.108 0.000 1.147 130 A CA -0.637 51.409 52.037 0.016 0.000 0.750 130 A CB 1.599 20.600 19.000 0.001 0.000 1.331 130 A HN 0.669 nan 8.150 nan 0.000 0.419 131 D N 0.942 121.118 120.400 -0.375 0.000 2.313 131 D HA 0.341 4.978 4.640 -0.005 0.000 0.239 131 D C -1.529 174.752 176.300 -0.032 0.000 1.142 131 D CA -1.861 52.041 54.000 -0.163 0.000 0.847 131 D CB 1.401 42.070 40.800 -0.219 0.000 1.082 131 D HN 0.145 nan 8.370 nan 0.000 0.480 132 P HA -0.101 nan 4.420 nan 0.000 0.222 132 P C 0.631 177.957 177.300 0.044 0.000 1.147 132 P CA 0.522 63.648 63.100 0.043 0.000 0.790 132 P CB 0.484 32.227 31.700 0.072 0.000 0.780 133 N N -1.023 117.704 118.700 0.044 0.000 2.512 133 N HA -0.022 4.715 4.740 -0.005 0.000 0.183 133 N C 0.861 176.138 175.510 -0.389 0.000 1.073 133 N CA 0.829 53.812 53.050 -0.112 0.000 0.911 133 N CB -0.377 38.047 38.487 -0.105 0.000 0.964 133 N HN 0.288 nan 8.380 nan 0.000 0.447 134 F N -0.361 119.550 119.950 -0.064 0.000 2.767 134 F HA 0.154 4.678 4.527 -0.005 0.000 0.323 134 F C 0.826 176.576 175.800 -0.084 0.000 1.091 134 F CA -0.531 57.424 58.000 -0.075 0.000 1.192 134 F CB 0.239 39.165 39.000 -0.123 0.000 1.056 134 F HN -0.268 nan 8.300 nan 0.000 0.571 135 V N -0.196 119.715 119.914 -0.006 0.000 2.963 135 V HA 0.628 4.745 4.120 -0.005 0.000 0.306 135 V C 0.704 176.690 176.094 -0.180 0.000 1.077 135 V CA -0.570 61.676 62.300 -0.089 0.000 1.124 135 V CB 0.334 32.064 31.823 -0.155 0.000 0.987 135 V HN 0.153 nan 8.190 nan 0.000 0.487 136 G N 1.950 110.677 108.800 -0.122 0.000 2.372 136 G HA2 0.413 4.370 3.960 -0.005 0.000 0.283 136 G HA3 0.413 4.370 3.960 -0.005 0.000 0.283 136 G C -0.366 174.398 174.900 -0.227 0.000 1.177 136 G CA -0.511 44.530 45.100 -0.099 0.000 0.842 136 G HN 0.905 nan 8.290 nan 0.000 0.503 137 H N 2.278 121.370 119.070 0.037 0.000 2.594 137 H HA 0.246 4.799 4.556 -0.005 0.000 0.304 137 H C 0.060 175.404 175.328 0.026 0.000 1.068 137 H CA -0.125 55.943 56.048 0.034 0.000 1.308 137 H CB 1.441 31.212 29.762 0.016 0.000 1.409 137 H HN 0.194 nan 8.280 nan 0.000 0.460 138 L N 5.584 126.869 121.223 0.104 0.000 2.357 138 L HA 0.320 4.657 4.340 -0.005 0.000 0.273 138 L C -1.849 175.032 176.870 0.018 0.000 1.080 138 L CA -2.052 52.815 54.840 0.045 0.000 0.803 138 L CB 1.060 43.131 42.059 0.019 0.000 1.174 138 L HN 0.387 nan 8.230 nan 0.000 0.443 139 P HA 0.131 nan 4.420 nan 0.000 0.276 139 P C -0.418 176.840 177.300 -0.069 0.000 1.230 139 P CA -0.379 62.703 63.100 -0.029 0.000 0.776 139 P CB 1.060 32.741 31.700 -0.032 0.000 0.888 140 K N 1.976 122.347 120.400 -0.048 0.000 2.283 140 K HA -0.099 4.218 4.320 -0.005 0.000 0.202 140 K C 1.463 178.013 176.600 -0.085 0.000 1.048 140 K CA 1.175 57.427 56.287 -0.060 0.000 0.948 140 K CB -0.143 32.350 32.500 -0.011 0.000 0.742 140 K HN 0.538 nan 8.250 nan 0.000 0.458 141 N N 0.635 119.293 118.700 -0.070 0.000 2.398 141 N HA -0.044 4.694 4.740 -0.005 0.000 0.188 141 N C -0.053 175.409 175.510 -0.080 0.000 1.122 141 N CA 0.375 53.386 53.050 -0.064 0.000 0.866 141 N CB 0.321 38.781 38.487 -0.044 0.000 0.970 141 N HN 0.007 nan 8.380 nan 0.000 0.462 142 I N 1.761 122.263 120.570 -0.113 0.000 2.378 142 I HA 0.241 4.408 4.170 -0.005 0.000 0.291 142 I C -0.279 175.725 176.117 -0.187 0.000 0.992 142 I CA -1.016 60.217 61.300 -0.111 0.000 1.154 142 I CB 1.291 39.242 38.000 -0.080 0.000 1.315 142 I HN -0.195 nan 8.210 nan 0.000 0.448 143 D N 4.911 125.230 120.400 -0.135 0.000 2.478 143 D HA -0.011 4.626 4.640 -0.005 0.000 0.234 143 D C 1.166 177.389 176.300 -0.130 0.000 1.154 143 D CA 0.380 54.296 54.000 -0.141 0.000 0.874 143 D CB 0.806 41.586 40.800 -0.034 0.000 1.198 143 D HN 0.322 nan 8.370 nan 0.000 0.455 144 F N 0.999 120.919 119.950 -0.050 0.000 2.126 144 F HA -0.228 4.296 4.527 -0.005 0.000 0.299 144 F C 2.174 177.949 175.800 -0.041 0.000 1.096 144 F CA 0.839 58.796 58.000 -0.071 0.000 1.255 144 F CB -0.141 38.789 39.000 -0.116 0.000 0.997 144 F HN 0.271 nan 8.300 nan 0.000 0.479 145 N N 0.130 118.925 118.700 0.160 0.000 2.149 145 N HA -0.203 4.534 4.740 -0.005 0.000 0.188 145 N C 1.724 177.274 175.510 0.066 0.000 1.019 145 N CA 1.318 54.420 53.050 0.086 0.000 0.857 145 N CB -0.446 38.074 38.487 0.054 0.000 0.997 145 N HN 0.430 nan 8.380 nan 0.000 0.426 146 E N -0.306 119.924 120.200 0.050 0.000 2.170 146 E HA 0.003 4.350 4.350 -0.005 0.000 0.191 146 E C 1.607 178.233 176.600 0.043 0.000 0.981 146 E CA 0.178 56.601 56.400 0.039 0.000 0.830 146 E CB 0.083 29.792 29.700 0.015 0.000 0.775 146 E HN 0.124 nan 8.360 nan 0.000 0.470 147 I N 0.583 121.177 120.570 0.039 0.000 2.617 147 I HA -0.022 4.145 4.170 -0.005 0.000 0.256 147 I C 1.979 178.144 176.117 0.080 0.000 1.167 147 I CA 0.772 62.098 61.300 0.044 0.000 1.469 147 I CB -0.071 37.935 38.000 0.010 0.000 1.098 147 I HN 0.105 nan 8.210 nan 0.000 0.436 148 A N 1.576 124.453 122.820 0.094 0.000 1.917 148 A HA -0.121 4.197 4.320 -0.005 0.000 0.219 148 A C -0.091 177.553 177.584 0.100 0.000 1.182 148 A CA 1.996 54.092 52.037 0.100 0.000 0.633 148 A CB -2.172 16.880 19.000 0.087 0.000 0.819 148 A HN 0.361 nan 8.150 nan 0.000 0.448 149 P HA -0.040 nan 4.420 nan 0.000 0.226 149 P C 1.346 178.719 177.300 0.122 0.000 1.153 149 P CA 0.749 63.916 63.100 0.111 0.000 0.777 149 P CB -0.133 31.639 31.700 0.120 0.000 0.794 150 V N -0.871 119.114 119.914 0.119 0.000 2.594 150 V HA -0.199 3.918 4.120 -0.005 0.000 0.253 150 V C 2.199 178.373 176.094 0.134 0.000 1.069 150 V CA 1.359 63.741 62.300 0.137 0.000 1.082 150 V CB -1.144 30.757 31.823 0.129 0.000 0.680 150 V HN 0.055 nan 8.190 nan 0.000 0.469 151 L N -1.239 120.065 121.223 0.135 0.000 2.191 151 L HA -0.144 4.193 4.340 -0.005 0.000 0.212 151 L C 2.158 179.144 176.870 0.193 0.000 1.103 151 L CA 2.095 57.029 54.840 0.157 0.000 0.769 151 L CB -0.602 41.555 42.059 0.162 0.000 0.908 151 L HN 0.545 nan 8.230 nan 0.000 0.438 152 C N -3.180 116.230 119.300 0.183 0.000 2.646 152 C HA 0.408 4.865 4.460 -0.005 0.000 0.428 152 C C 2.810 177.881 174.990 0.136 0.000 1.492 152 C CA 0.244 59.380 59.018 0.196 0.000 2.538 152 C CB -0.526 27.385 27.740 0.286 0.000 2.609 152 C HN 0.457 nan 8.230 nan 0.000 0.594 153 A N 0.918 123.819 122.820 0.136 0.000 1.883 153 A HA 0.075 4.392 4.320 -0.005 0.000 0.217 153 A C 2.251 179.897 177.584 0.103 0.000 1.186 153 A CA 2.586 54.695 52.037 0.120 0.000 0.624 153 A CB -1.516 17.569 19.000 0.140 0.000 0.822 153 A HN 0.767 nan 8.150 nan 0.000 0.444 154 G N -1.000 107.878 108.800 0.132 0.000 2.434 154 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.214 154 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.214 154 G C 1.638 176.537 174.900 -0.002 0.000 1.202 154 G CA 1.196 46.402 45.100 0.177 0.000 0.788 154 G HN 0.580 nan 8.290 nan 0.000 0.539 155 V N 0.917 120.857 119.914 0.044 0.000 2.392 155 V HA -0.174 3.943 4.120 -0.005 0.000 0.249 155 V C 2.985 179.082 176.094 0.005 0.000 1.059 155 V CA 2.996 65.317 62.300 0.034 0.000 1.051 155 V CB -0.750 31.126 31.823 0.089 0.000 0.658 155 V HN 0.419 nan 8.190 nan 0.000 0.455 156 T N 0.555 115.115 114.554 0.011 0.000 2.684 156 T HA -0.185 4.162 4.350 -0.005 0.000 0.267 156 T C 1.803 176.469 174.700 -0.057 0.000 1.036 156 T CA 2.247 64.338 62.100 -0.014 0.000 1.148 156 T CB -0.397 68.471 68.868 0.001 0.000 0.863 156 T HN 0.643 nan 8.240 nan 0.000 0.436 157 V N -0.717 119.158 119.914 -0.066 0.000 2.719 157 V HA -0.008 4.109 4.120 -0.005 0.000 0.252 157 V C 2.084 178.056 176.094 -0.203 0.000 1.065 157 V CA 1.026 63.274 62.300 -0.087 0.000 1.086 157 V CB -1.192 30.625 31.823 -0.010 0.000 0.700 157 V HN 0.451 nan 8.190 nan 0.000 0.467 158 Y N 2.378 122.361 120.300 -0.529 0.000 2.133 158 Y HA -0.106 4.442 4.550 -0.004 0.000 0.287 158 Y C 2.581 178.282 175.900 -0.331 0.000 1.134 158 Y CA 2.496 60.176 58.100 -0.700 0.000 1.133 158 Y CB -0.469 37.369 38.460 -1.037 0.000 0.987 158 Y HN 0.299 nan 8.280 nan 0.000 0.502 159 K N 0.432 120.602 120.400 -0.383 0.000 2.063 159 K HA -0.064 4.253 4.320 -0.005 0.000 0.208 159 K C 2.334 178.795 176.600 -0.231 0.000 1.048 159 K CA 1.745 57.837 56.287 -0.325 0.000 0.928 159 K CB -1.218 31.206 32.500 -0.127 0.000 0.713 159 K HN 0.455 nan 8.250 nan 0.000 0.442 160 G N 0.614 109.314 108.800 -0.166 0.000 2.440 160 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.218 160 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.218 160 G C 1.543 176.370 174.900 -0.122 0.000 1.154 160 G CA 1.074 46.109 45.100 -0.109 0.000 0.767 160 G HN 0.319 nan 8.290 nan 0.000 0.552 161 L N -0.134 120.983 121.223 -0.176 0.000 2.072 161 L HA 0.011 4.348 4.340 -0.005 0.000 0.205 161 L C 2.960 179.721 176.870 -0.181 0.000 1.079 161 L CA 1.018 55.765 54.840 -0.155 0.000 0.752 161 L CB -0.247 41.720 42.059 -0.154 0.000 0.906 161 L HN 0.133 nan 8.230 nan 0.000 0.436 162 K N -0.049 120.170 120.400 -0.302 0.000 2.103 162 K HA -0.164 4.154 4.320 -0.005 0.000 0.207 162 K C 1.733 178.265 176.600 -0.113 0.000 1.048 162 K CA 1.799 57.939 56.287 -0.245 0.000 0.930 162 K CB -0.306 31.986 32.500 -0.348 0.000 0.716 162 K HN 0.360 nan 8.250 nan 0.000 0.444 163 V N -0.542 119.320 119.914 -0.086 0.000 3.646 163 V HA -0.008 4.109 4.120 -0.005 0.000 0.277 163 V C 1.807 177.887 176.094 -0.024 0.000 1.274 163 V CA 1.181 63.468 62.300 -0.020 0.000 1.164 163 V CB -0.758 31.077 31.823 0.020 0.000 0.926 163 V HN 0.252 nan 8.190 nan 0.000 0.442 164 T N -3.005 111.526 114.554 -0.037 0.000 3.072 164 T HA -0.077 4.270 4.350 -0.005 0.000 0.266 164 T C 0.706 175.398 174.700 -0.013 0.000 1.127 164 T CA 0.716 62.803 62.100 -0.022 0.000 1.107 164 T CB -0.674 68.183 68.868 -0.019 0.000 0.910 164 T HN 0.529 nan 8.240 nan 0.000 0.513 165 D N 2.209 122.600 120.400 -0.015 0.000 2.699 165 D HA -0.125 4.512 4.640 -0.005 0.000 0.239 165 D C 0.311 176.609 176.300 -0.004 0.000 1.136 165 D CA 1.376 55.373 54.000 -0.006 0.000 0.668 165 D CB -1.846 38.954 40.800 -0.000 0.000 1.060 165 D HN 0.812 nan 8.370 nan 0.000 0.429 166 T N -2.451 112.098 114.554 -0.008 0.000 2.922 166 T HA 0.751 5.098 4.350 -0.005 0.000 0.281 166 T C 0.346 175.043 174.700 -0.005 0.000 1.005 166 T CA -0.927 61.171 62.100 -0.003 0.000 0.982 166 T CB 3.078 71.946 68.868 0.000 0.000 1.158 166 T HN 0.354 nan 8.240 nan 0.000 0.566 167 K N -1.201 119.195 120.400 -0.007 0.000 2.509 167 K HA 0.652 4.969 4.320 -0.005 0.000 0.266 167 K C -3.399 173.189 176.600 -0.021 0.000 0.987 167 K CA -2.427 53.855 56.287 -0.008 0.000 0.868 167 K CB 1.004 33.501 32.500 -0.005 0.000 1.421 167 K HN 0.219 nan 8.250 nan 0.000 0.444 168 P HA 0.011 nan 4.420 nan 0.000 0.264 168 P C 0.537 177.800 177.300 -0.062 0.000 1.193 168 P CA 1.527 64.606 63.100 -0.036 0.000 0.763 168 P CB 0.553 32.243 31.700 -0.017 0.000 0.810 169 G N 2.069 110.803 108.800 -0.110 0.000 2.258 169 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.233 169 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.233 169 G C 0.135 174.915 174.900 -0.200 0.000 1.006 169 G CA -0.218 44.789 45.100 -0.155 0.000 0.620 169 G HN 0.499 nan 8.290 nan 0.000 0.511 170 D N -0.060 120.264 120.400 -0.126 0.000 2.378 170 D HA 0.357 4.995 4.640 -0.005 0.000 0.238 170 D C 0.347 176.551 176.300 -0.159 0.000 1.180 170 D CA 0.088 54.040 54.000 -0.079 0.000 0.895 170 D CB 0.294 41.089 40.800 -0.010 0.000 1.192 170 D HN 0.343 nan 8.370 nan 0.000 0.438 171 W N 0.433 121.728 121.300 -0.009 0.000 2.315 171 W HA 0.429 5.086 4.660 -0.005 0.000 0.316 171 W C -0.049 176.465 176.519 -0.009 0.000 1.211 171 W CA -0.562 56.777 57.345 -0.010 0.000 1.201 171 W CB 1.022 30.471 29.460 -0.018 0.000 1.184 171 W HN -0.065 nan 8.180 nan 0.000 0.544 172 V N 5.215 125.289 119.914 0.267 0.000 2.735 172 V HA 0.599 4.716 4.120 -0.005 0.000 0.310 172 V C -1.086 175.121 176.094 0.190 0.000 1.061 172 V CA -0.969 61.432 62.300 0.169 0.000 0.913 172 V CB 2.015 33.889 31.823 0.086 0.000 1.005 172 V HN 0.226 nan 8.190 nan 0.000 0.428 173 V N 7.240 127.228 119.914 0.124 0.000 2.394 173 V HA 0.490 4.608 4.120 -0.005 0.000 0.282 173 V C -0.196 175.945 176.094 0.078 0.000 1.031 173 V CA -0.636 61.724 62.300 0.100 0.000 0.881 173 V CB 1.544 33.403 31.823 0.060 0.000 0.982 173 V HN 0.624 nan 8.190 nan 0.000 0.451 174 I N 3.954 124.574 120.570 0.084 0.000 2.297 174 I HA 0.259 4.426 4.170 -0.005 0.000 0.291 174 I C 0.562 176.719 176.117 0.068 0.000 1.033 174 I CA 0.254 61.596 61.300 0.071 0.000 1.253 174 I CB 1.081 39.128 38.000 0.078 0.000 1.396 174 I HN 0.611 nan 8.210 nan 0.000 0.476 175 S N 5.521 121.255 115.700 0.058 0.000 2.411 175 S HA 0.665 5.132 4.470 -0.005 0.000 0.294 175 S C 0.286 174.922 174.600 0.060 0.000 1.115 175 S CA 0.112 58.346 58.200 0.057 0.000 1.071 175 S CB 0.178 63.408 63.200 0.051 0.000 0.967 175 S HN 1.157 nan 8.310 nan 0.000 0.488 176 G N 4.714 113.553 108.800 0.065 0.000 3.409 176 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.686 176 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.686 176 G C -0.509 174.442 174.900 0.085 0.000 1.017 176 G CA -0.516 44.626 45.100 0.070 0.000 0.854 176 G HN 0.743 nan 8.290 nan 0.000 0.508 177 I N 3.200 123.824 120.570 0.091 0.000 3.207 177 I HA 0.345 4.512 4.170 -0.005 0.000 0.343 177 I C 1.408 177.600 176.117 0.124 0.000 1.378 177 I CA 0.265 61.634 61.300 0.115 0.000 1.004 177 I CB -0.391 37.670 38.000 0.102 0.000 1.836 177 I HN 0.635 nan 8.210 nan 0.000 0.513 178 G N 0.949 109.831 108.800 0.137 0.000 2.829 178 G HA2 0.414 4.372 3.960 -0.005 0.000 0.173 178 G HA3 0.414 4.372 3.960 -0.005 0.000 0.173 178 G C 1.099 176.143 174.900 0.240 0.000 1.476 178 G CA 0.258 45.441 45.100 0.139 0.000 1.072 178 G HN 0.337 nan 8.290 nan 0.000 0.577 179 G N -0.548 108.389 108.800 0.229 0.000 2.440 179 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.218 179 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.218 179 G C 1.715 176.817 174.900 0.336 0.000 1.154 179 G CA 1.033 46.319 45.100 0.309 0.000 0.767 179 G HN 0.264 nan 8.290 nan 0.000 0.552 180 L N 1.034 122.389 121.223 0.221 0.000 2.068 180 L HA 0.219 4.556 4.340 -0.005 0.000 0.204 180 L C 3.076 180.017 176.870 0.118 0.000 1.076 180 L CA 1.749 56.675 54.840 0.143 0.000 0.753 180 L CB -0.957 41.166 42.059 0.106 0.000 0.910 180 L HN 0.232 nan 8.230 nan 0.000 0.439 181 G N -1.195 107.696 108.800 0.152 0.000 2.408 181 G HA2 -0.270 3.688 3.960 -0.005 0.000 0.217 181 G HA3 -0.270 3.688 3.960 -0.005 0.000 0.217 181 G C 1.531 176.508 174.900 0.128 0.000 1.150 181 G CA 0.880 46.054 45.100 0.124 0.000 0.776 181 G HN 0.616 nan 8.290 nan 0.000 0.542 182 H N -0.120 118.994 119.070 0.073 0.000 2.457 182 H HA 0.068 4.621 4.556 -0.005 0.000 0.294 182 H C 2.174 177.538 175.328 0.059 0.000 1.064 182 H CA 1.140 57.224 56.048 0.060 0.000 1.330 182 H CB -0.380 29.412 29.762 0.050 0.000 1.395 182 H HN 0.229 nan 8.280 nan 0.000 0.541 183 M N 1.028 120.296 119.600 -0.554 0.000 2.156 183 M HA 0.031 4.508 4.480 -0.005 0.000 0.264 183 M C 2.779 179.086 176.300 0.011 0.000 1.067 183 M CA 1.236 56.345 55.300 -0.319 0.000 1.131 183 M CB -0.928 31.575 32.600 -0.161 0.000 1.368 183 M HN 0.426 nan 8.290 nan 0.000 0.416 184 A N 0.254 123.122 122.820 0.080 0.000 1.933 184 A HA -0.084 4.233 4.320 -0.005 0.000 0.218 184 A C 2.422 180.065 177.584 0.099 0.000 1.175 184 A CA 1.627 53.746 52.037 0.137 0.000 0.628 184 A CB -1.024 18.024 19.000 0.080 0.000 0.814 184 A HN 0.289 nan 8.150 nan 0.000 0.444 185 V N 0.027 119.977 119.914 0.060 0.000 2.332 185 V HA -0.362 3.756 4.120 -0.005 0.000 0.248 185 V C 2.672 178.778 176.094 0.021 0.000 1.055 185 V CA 2.438 64.769 62.300 0.052 0.000 1.038 185 V CB -0.924 30.936 31.823 0.062 0.000 0.651 185 V HN 0.683 nan 8.190 nan 0.000 0.450 186 Q N -1.541 118.239 119.800 -0.032 0.000 2.049 186 Q HA -0.175 4.162 4.340 -0.005 0.000 0.198 186 Q C 2.206 178.124 176.000 -0.138 0.000 0.971 186 Q CA 1.931 57.671 55.803 -0.105 0.000 0.833 186 Q CB -0.304 28.314 28.738 -0.200 0.000 0.896 186 Q HN 0.703 nan 8.270 nan 0.000 0.434 187 Y N 0.701 120.934 120.300 -0.113 0.000 2.128 187 Y HA -0.288 4.260 4.550 -0.004 0.000 0.284 187 Y C 2.550 178.373 175.900 -0.129 0.000 1.154 187 Y CA 1.001 58.980 58.100 -0.201 0.000 1.149 187 Y CB -0.318 38.038 38.460 -0.173 0.000 0.976 187 Y HN 0.174 nan 8.280 nan 0.000 0.505 188 A N 0.229 123.106 122.820 0.095 0.000 1.902 188 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 188 A C 2.238 179.836 177.584 0.024 0.000 1.181 188 A CA 1.487 53.553 52.037 0.048 0.000 0.623 188 A CB -0.400 18.628 19.000 0.047 0.000 0.818 188 A HN 0.246 nan 8.150 nan 0.000 0.443 189 R N -0.405 120.104 120.500 0.016 0.000 2.092 189 R HA -0.033 4.305 4.340 -0.005 0.000 0.231 189 R C 2.293 178.609 176.300 0.027 0.000 1.119 189 R CA 1.336 57.439 56.100 0.005 0.000 0.970 189 R CB -1.095 29.205 30.300 0.001 0.000 0.864 189 R HN 0.527 nan 8.270 nan 0.000 0.440 190 A N 0.384 123.233 122.820 0.049 0.000 2.066 190 A HA -0.032 4.285 4.320 -0.005 0.000 0.218 190 A C 1.840 179.539 177.584 0.191 0.000 1.157 190 A CA 0.864 52.983 52.037 0.137 0.000 0.670 190 A CB -0.253 18.872 19.000 0.210 0.000 0.804 190 A HN 0.192 nan 8.150 nan 0.000 0.453 191 M N -0.984 118.686 119.600 0.118 0.000 2.505 191 M HA 0.212 4.690 4.480 -0.005 0.000 0.230 191 M C 1.213 177.547 176.300 0.057 0.000 1.153 191 M CA 0.686 56.056 55.300 0.117 0.000 0.997 191 M CB 0.304 32.952 32.600 0.079 0.000 1.606 191 M HN 0.542 nan 8.290 nan 0.000 0.481 192 G N 1.253 110.072 108.800 0.033 0.000 2.148 192 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.254 192 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.254 192 G C -0.025 174.838 174.900 -0.060 0.000 0.981 192 G CA -0.154 44.940 45.100 -0.010 0.000 0.670 192 G HN 0.425 nan 8.290 nan 0.000 0.528 193 L N -0.049 121.138 121.223 -0.061 0.000 2.399 193 L HA 0.382 4.719 4.340 -0.005 0.000 0.266 193 L C 0.690 177.442 176.870 -0.196 0.000 1.114 193 L CA -0.805 53.967 54.840 -0.113 0.000 0.804 193 L CB 0.734 42.760 42.059 -0.054 0.000 1.146 193 L HN 0.153 nan 8.230 nan 0.000 0.451 194 N N 0.518 118.984 118.700 -0.391 0.000 2.472 194 N HA 0.374 5.111 4.740 -0.005 0.000 0.277 194 N C -1.165 174.175 175.510 -0.284 0.000 1.081 194 N CA -0.391 52.276 53.050 -0.638 0.000 0.973 194 N CB 1.555 39.054 38.487 -1.647 0.000 1.105 194 N HN 0.178 nan 8.380 nan 0.000 0.470 195 V N 1.379 121.285 119.914 -0.013 0.000 2.448 195 V HA 0.699 4.816 4.120 -0.005 0.000 0.295 195 V C -0.196 176.114 176.094 0.361 0.000 1.025 195 V CA -0.841 61.574 62.300 0.191 0.000 0.859 195 V CB 1.300 33.182 31.823 0.099 0.000 0.988 195 V HN 0.760 nan 8.190 nan 0.000 0.431 196 A N 3.815 126.847 122.820 0.354 0.000 2.324 196 A HA 0.965 5.283 4.320 -0.005 0.000 0.330 196 A C -0.036 177.637 177.584 0.149 0.000 1.165 196 A CA -0.310 51.862 52.037 0.226 0.000 0.813 196 A CB 1.416 20.481 19.000 0.108 0.000 1.197 196 A HN 1.336 nan 8.150 nan 0.000 0.484 197 A N 1.390 124.284 122.820 0.124 0.000 2.365 197 A HA 0.728 5.045 4.320 -0.005 0.000 0.318 197 A C -0.923 176.714 177.584 0.088 0.000 1.091 197 A CA -0.483 51.614 52.037 0.100 0.000 0.763 197 A CB 1.315 20.373 19.000 0.096 0.000 1.248 197 A HN 1.212 nan 8.150 nan 0.000 0.442 198 V N 2.483 122.442 119.914 0.075 0.000 2.638 198 V HA 0.636 4.753 4.120 -0.005 0.000 0.306 198 V C -0.627 175.501 176.094 0.058 0.000 1.052 198 V CA -0.496 61.842 62.300 0.064 0.000 0.885 198 V CB 1.762 33.620 31.823 0.058 0.000 0.999 198 V HN 1.052 nan 8.190 nan 0.000 0.424 199 D N 2.001 122.430 120.400 0.048 0.000 2.692 199 D HA 0.389 5.026 4.640 -0.005 0.000 0.303 199 D C 0.100 176.420 176.300 0.034 0.000 1.278 199 D CA -0.405 53.622 54.000 0.046 0.000 0.852 199 D CB 2.503 43.334 40.800 0.050 0.000 1.375 199 D HN 0.498 nan 8.370 nan 0.000 0.453 200 I N -1.600 118.990 120.570 0.033 0.000 3.956 200 I HA 0.370 4.537 4.170 -0.005 0.000 0.333 200 I C 0.048 176.176 176.117 0.019 0.000 1.302 200 I CA -0.093 61.221 61.300 0.024 0.000 1.122 200 I CB 0.360 38.377 38.000 0.028 0.000 1.013 200 I HN -0.035 nan 8.210 nan 0.000 0.405 201 D N 1.225 121.639 120.400 0.023 0.000 2.593 201 D HA 0.150 4.787 4.640 -0.005 0.000 0.251 201 D C 0.284 176.594 176.300 0.018 0.000 1.140 201 D CA -0.357 53.654 54.000 0.019 0.000 0.855 201 D CB 1.677 42.491 40.800 0.023 0.000 1.267 201 D HN -0.057 nan 8.370 nan 0.000 0.532 202 D N 2.914 123.320 120.400 0.011 0.000 2.263 202 D HA -0.113 4.524 4.640 -0.005 0.000 0.208 202 D C 2.045 178.354 176.300 0.015 0.000 0.971 202 D CA 1.002 55.008 54.000 0.010 0.000 0.867 202 D CB 0.258 41.059 40.800 0.003 0.000 0.929 202 D HN 0.581 nan 8.370 nan 0.000 0.492 203 R N 1.488 121.997 120.500 0.015 0.000 2.062 203 R HA -0.067 4.271 4.340 -0.005 0.000 0.229 203 R C 2.147 178.459 176.300 0.020 0.000 1.128 203 R CA 1.388 57.496 56.100 0.014 0.000 0.960 203 R CB -1.077 29.229 30.300 0.010 0.000 0.855 203 R HN 0.217 nan 8.270 nan 0.000 0.432 204 K N 0.421 120.835 120.400 0.024 0.000 2.097 204 K HA 0.043 4.361 4.320 -0.005 0.000 0.206 204 K C 2.247 178.874 176.600 0.045 0.000 1.049 204 K CA 1.446 57.753 56.287 0.034 0.000 0.933 204 K CB -0.271 32.253 32.500 0.040 0.000 0.717 204 K HN 0.311 nan 8.250 nan 0.000 0.442 205 L N 0.996 122.244 121.223 0.041 0.000 2.141 205 L HA -0.191 4.146 4.340 -0.005 0.000 0.209 205 L C 1.854 178.752 176.870 0.047 0.000 1.094 205 L CA 0.986 55.854 54.840 0.047 0.000 0.763 205 L CB -0.331 41.751 42.059 0.038 0.000 0.908 205 L HN 0.180 nan 8.230 nan 0.000 0.437 206 D N -0.112 120.310 120.400 0.036 0.000 2.183 206 D HA -0.122 4.515 4.640 -0.005 0.000 0.203 206 D C 2.106 178.429 176.300 0.038 0.000 0.969 206 D CA 0.820 54.840 54.000 0.035 0.000 0.842 206 D CB 0.155 40.970 40.800 0.025 0.000 0.957 206 D HN 0.158 nan 8.370 nan 0.000 0.484 207 L N 1.538 122.785 121.223 0.039 0.000 2.017 207 L HA -0.124 4.213 4.340 -0.005 0.000 0.208 207 L C 2.240 179.147 176.870 0.063 0.000 1.073 207 L CA 1.930 56.797 54.840 0.045 0.000 0.745 207 L CB -0.881 41.201 42.059 0.039 0.000 0.894 207 L HN -0.058 nan 8.230 nan 0.000 0.432 208 A N -0.268 122.594 122.820 0.071 0.000 1.892 208 A HA -0.321 3.997 4.320 -0.005 0.000 0.218 208 A C 2.570 180.196 177.584 0.071 0.000 1.188 208 A CA 2.222 54.307 52.037 0.080 0.000 0.631 208 A CB -0.768 18.282 19.000 0.083 0.000 0.822 208 A HN 0.560 nan 8.150 nan 0.000 0.447 209 R N -0.606 119.933 120.500 0.065 0.000 2.081 209 R HA -0.102 4.235 4.340 -0.005 0.000 0.235 209 R C 2.390 178.721 176.300 0.051 0.000 1.131 209 R CA 1.530 57.667 56.100 0.062 0.000 0.960 209 R CB -0.239 30.095 30.300 0.057 0.000 0.856 209 R HN 0.531 nan 8.270 nan 0.000 0.436 210 R N 0.050 120.577 120.500 0.045 0.000 2.152 210 R HA -0.070 4.267 4.340 -0.005 0.000 0.232 210 R C 2.014 178.337 176.300 0.037 0.000 1.117 210 R CA 1.037 57.159 56.100 0.037 0.000 0.981 210 R CB -0.130 30.190 30.300 0.034 0.000 0.870 210 R HN 0.299 nan 8.270 nan 0.000 0.451 211 L N -1.035 120.215 121.223 0.045 0.000 2.558 211 L HA 0.150 4.487 4.340 -0.005 0.000 0.225 211 L C 1.245 178.134 176.870 0.032 0.000 1.128 211 L CA 0.556 55.419 54.840 0.039 0.000 0.868 211 L CB 0.457 42.548 42.059 0.054 0.000 1.006 211 L HN 0.468 nan 8.230 nan 0.000 0.454 212 G N -0.804 108.020 108.800 0.040 0.000 2.318 212 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.172 212 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.172 212 G C 0.337 175.269 174.900 0.053 0.000 1.002 212 G CA -0.240 44.882 45.100 0.036 0.000 0.697 212 G HN 0.312 nan 8.290 nan 0.000 0.483 213 A N 1.179 124.044 122.820 0.074 0.000 2.492 213 A HA 0.586 4.903 4.320 -0.005 0.000 0.254 213 A C 1.526 179.184 177.584 0.124 0.000 1.091 213 A CA 1.537 53.640 52.037 0.110 0.000 0.768 213 A CB 0.241 19.310 19.000 0.115 0.000 1.028 213 A HN 1.239 nan 8.150 nan 0.000 0.498 214 T N -0.255 114.403 114.554 0.174 0.000 3.044 214 T HA 0.287 4.634 4.350 -0.005 0.000 0.250 214 T C 0.271 175.094 174.700 0.206 0.000 1.081 214 T CA 0.357 62.566 62.100 0.181 0.000 1.040 214 T CB -0.115 68.867 68.868 0.189 0.000 0.962 214 T HN 0.311 nan 8.240 nan 0.000 0.506 215 V N 2.772 122.821 119.914 0.226 0.000 2.531 215 V HA 0.674 4.791 4.120 -0.005 0.000 0.301 215 V C -0.183 176.002 176.094 0.153 0.000 1.034 215 V CA -0.707 61.685 62.300 0.154 0.000 0.865 215 V CB 1.819 33.651 31.823 0.015 0.000 0.995 215 V HN 0.645 nan 8.190 nan 0.000 0.424 216 T N 1.582 116.234 114.554 0.162 0.000 2.900 216 T HA 0.834 5.181 4.350 -0.005 0.000 0.295 216 T C -1.173 173.611 174.700 0.140 0.000 1.044 216 T CA -0.901 61.276 62.100 0.130 0.000 0.995 216 T CB 1.991 70.911 68.868 0.087 0.000 1.072 216 T HN 0.591 nan 8.240 nan 0.000 0.473 217 V N 2.158 122.126 119.914 0.090 0.000 2.777 217 V HA 0.530 4.647 4.120 -0.005 0.000 0.306 217 V C -1.277 174.812 176.094 -0.009 0.000 1.112 217 V CA -0.938 61.365 62.300 0.005 0.000 0.917 217 V CB 2.048 33.916 31.823 0.075 0.000 1.018 217 V HN 1.074 nan 8.190 nan 0.000 0.426 218 N N 4.801 123.469 118.700 -0.054 0.000 2.406 218 N HA 0.328 5.065 4.740 -0.005 0.000 0.251 218 N C 0.885 176.377 175.510 -0.029 0.000 1.069 218 N CA 0.521 53.553 53.050 -0.030 0.000 0.947 218 N CB 1.966 40.431 38.487 -0.035 0.000 1.111 218 N HN 0.851 nan 8.380 nan 0.000 0.497 219 A N 4.350 127.170 122.820 -0.001 0.000 2.070 219 A HA -0.166 4.151 4.320 -0.005 0.000 0.220 219 A C 1.899 179.483 177.584 0.000 0.000 1.159 219 A CA 1.426 53.467 52.037 0.006 0.000 0.656 219 A CB -0.174 18.840 19.000 0.024 0.000 0.800 219 A HN 0.840 nan 8.150 nan 0.000 0.453 220 K N -0.940 119.459 120.400 -0.002 0.000 2.334 220 K HA -0.005 4.313 4.320 -0.005 0.000 0.195 220 K C 1.314 177.906 176.600 -0.014 0.000 1.045 220 K CA 1.345 57.630 56.287 -0.003 0.000 1.004 220 K CB -0.273 32.230 32.500 0.004 0.000 0.837 220 K HN 0.337 nan 8.250 nan 0.000 0.510 221 T N -1.460 113.079 114.554 -0.026 0.000 3.069 221 T HA 0.247 4.595 4.350 -0.005 0.000 0.252 221 T C 0.376 175.044 174.700 -0.053 0.000 1.053 221 T CA -0.511 61.568 62.100 -0.035 0.000 0.964 221 T CB 0.285 69.131 68.868 -0.037 0.000 1.005 221 T HN -0.055 nan 8.240 nan 0.000 0.532 222 V N 1.447 121.323 119.914 -0.063 0.000 2.630 222 V HA 0.717 4.835 4.120 -0.005 0.000 0.305 222 V C 1.616 177.683 176.094 -0.045 0.000 1.046 222 V CA -0.377 61.874 62.300 -0.082 0.000 0.934 222 V CB 1.235 32.975 31.823 -0.138 0.000 1.003 222 V HN 0.406 nan 8.190 nan 0.000 0.451 223 A N 2.652 125.449 122.820 -0.038 0.000 1.845 223 A HA -0.076 4.241 4.320 -0.005 0.000 0.215 223 A C 1.067 178.648 177.584 -0.006 0.000 1.195 223 A CA 1.775 53.802 52.037 -0.017 0.000 0.616 223 A CB -0.145 18.848 19.000 -0.012 0.000 0.832 223 A HN 0.776 nan 8.150 nan 0.000 0.443 224 D N -1.900 118.502 120.400 0.003 0.000 2.404 224 D HA 0.370 5.007 4.640 -0.005 0.000 0.267 224 D C -2.231 174.094 176.300 0.042 0.000 1.194 224 D CA -1.907 52.104 54.000 0.018 0.000 0.910 224 D CB 1.208 42.021 40.800 0.021 0.000 1.090 224 D HN -0.014 nan 8.370 nan 0.000 0.511 225 P HA -0.071 nan 4.420 nan 0.000 0.217 225 P C 1.179 178.534 177.300 0.092 0.000 1.150 225 P CA 0.992 64.130 63.100 0.063 0.000 0.832 225 P CB 0.348 32.067 31.700 0.032 0.000 0.787 226 A N 0.359 123.205 122.820 0.044 0.000 1.877 226 A HA -0.108 4.209 4.320 -0.005 0.000 0.216 226 A C 2.396 179.986 177.584 0.009 0.000 1.186 226 A CA 2.256 54.302 52.037 0.016 0.000 0.620 226 A CB -1.656 17.341 19.000 -0.006 0.000 0.822 226 A HN 0.192 nan 8.150 nan 0.000 0.443 227 A N -1.517 121.317 122.820 0.023 0.000 1.940 227 A HA -0.171 4.146 4.320 -0.005 0.000 0.219 227 A C 2.161 179.756 177.584 0.020 0.000 1.176 227 A CA 1.837 53.882 52.037 0.013 0.000 0.631 227 A CB -0.828 18.187 19.000 0.024 0.000 0.814 227 A HN 0.808 nan 8.150 nan 0.000 0.446 228 Y N 0.344 120.610 120.300 -0.057 0.000 2.200 228 Y HA -0.152 4.395 4.550 -0.005 0.000 0.290 228 Y C 2.008 177.846 175.900 -0.103 0.000 1.137 228 Y CA 1.387 59.446 58.100 -0.068 0.000 1.163 228 Y CB -0.082 38.346 38.460 -0.053 0.000 0.988 228 Y HN 0.226 nan 8.280 nan 0.000 0.518 229 I N 0.718 121.218 120.570 -0.117 0.000 2.179 229 I HA -0.288 3.879 4.170 -0.005 0.000 0.242 229 I C 2.401 178.331 176.117 -0.313 0.000 1.088 229 I CA 1.540 62.694 61.300 -0.244 0.000 1.357 229 I CB -1.201 36.745 38.000 -0.090 0.000 1.051 229 I HN 0.315 nan 8.210 nan 0.000 0.409 230 R N 0.662 121.041 120.500 -0.201 0.000 2.091 230 R HA -0.232 4.105 4.340 -0.005 0.000 0.238 230 R C 2.249 178.412 176.300 -0.228 0.000 1.136 230 R CA 1.642 57.631 56.100 -0.184 0.000 0.959 230 R CB -0.356 29.880 30.300 -0.107 0.000 0.856 230 R HN 0.224 nan 8.270 nan 0.000 0.437 231 K N 1.195 121.450 120.400 -0.242 0.000 2.026 231 K HA -0.147 4.170 4.320 -0.005 0.000 0.208 231 K C 1.834 178.229 176.600 -0.342 0.000 1.048 231 K CA 1.489 57.631 56.287 -0.243 0.000 0.929 231 K CB 0.040 32.418 32.500 -0.204 0.000 0.713 231 K HN 0.007 nan 8.250 nan 0.000 0.439 232 E N -0.290 119.591 120.200 -0.531 0.000 2.274 232 E HA -0.081 4.267 4.350 -0.005 0.000 0.194 232 E C 1.291 177.460 176.600 -0.718 0.000 0.996 232 E CA 1.573 57.614 56.400 -0.599 0.000 0.840 232 E CB 0.053 29.290 29.700 -0.772 0.000 0.772 232 E HN 0.633 nan 8.360 nan 0.000 0.491 233 T N -1.820 112.295 114.554 -0.731 0.000 3.145 233 T HA 0.074 4.421 4.350 -0.005 0.000 0.255 233 T C 0.002 174.487 174.700 -0.357 0.000 1.039 233 T CA -0.295 61.251 62.100 -0.923 0.000 0.928 233 T CB 0.159 68.522 68.868 -0.841 0.000 1.029 233 T HN -0.180 nan 8.240 nan 0.000 0.554 234 D N 1.422 121.679 120.400 -0.238 0.000 2.746 234 D HA -0.128 4.510 4.640 -0.005 0.000 0.241 234 D C 1.145 177.398 176.300 -0.079 0.000 1.140 234 D CA 1.604 55.540 54.000 -0.106 0.000 0.707 234 D CB -1.644 39.142 40.800 -0.023 0.000 1.034 234 D HN 0.976 nan 8.370 nan 0.000 0.423 235 G N -1.288 107.449 108.800 -0.106 0.000 2.168 235 G HA2 0.309 4.266 3.960 -0.005 0.000 0.197 235 G HA3 0.309 4.266 3.960 -0.005 0.000 0.197 235 G C 0.614 175.470 174.900 -0.073 0.000 0.997 235 G CA 0.534 45.591 45.100 -0.072 0.000 0.658 235 G HN 1.607 nan 8.290 nan 0.000 0.513 236 G N -1.307 107.428 108.800 -0.109 0.000 2.459 236 G HA2 0.553 4.511 3.960 -0.005 0.000 0.685 236 G HA3 0.553 4.511 3.960 -0.005 0.000 0.685 236 G C -0.036 174.832 174.900 -0.053 0.000 1.303 236 G CA 0.763 45.807 45.100 -0.092 0.000 0.907 236 G HN 2.100 nan 8.290 nan 0.000 0.632 237 A N -0.023 122.781 122.820 -0.026 0.000 2.354 237 A HA 0.671 4.988 4.320 -0.005 0.000 0.269 237 A C 1.232 178.855 177.584 0.065 0.000 1.109 237 A CA 0.497 52.572 52.037 0.065 0.000 0.800 237 A CB 0.852 19.898 19.000 0.077 0.000 1.045 237 A HN 0.869 nan 8.150 nan 0.000 0.489 238 Q N 0.952 120.813 119.800 0.103 0.000 2.167 238 Q HA 0.138 4.475 4.340 -0.005 0.000 0.202 238 Q C 0.921 176.945 176.000 0.041 0.000 0.970 238 Q CA 1.593 57.433 55.803 0.062 0.000 0.855 238 Q CB 0.036 28.813 28.738 0.065 0.000 0.911 238 Q HN 0.874 nan 8.270 nan 0.000 0.438 239 G N -1.235 107.597 108.800 0.052 0.000 2.620 239 G HA2 0.590 4.548 3.960 -0.005 0.000 0.301 239 G HA3 0.590 4.548 3.960 -0.005 0.000 0.301 239 G C -1.606 173.316 174.900 0.037 0.000 1.347 239 G CA -0.503 44.615 45.100 0.032 0.000 0.971 239 G HN -0.081 nan 8.290 nan 0.000 0.488 240 V N 1.830 121.755 119.914 0.019 0.000 2.525 240 V HA 0.455 4.573 4.120 -0.005 0.000 0.299 240 V C -0.742 175.361 176.094 0.015 0.000 1.034 240 V CA -0.728 61.585 62.300 0.020 0.000 0.863 240 V CB 1.589 33.414 31.823 0.004 0.000 0.999 240 V HN 0.702 nan 8.190 nan 0.000 0.423 241 L N 6.436 127.672 121.223 0.022 0.000 2.265 241 L HA 0.618 4.955 4.340 -0.005 0.000 0.289 241 L C -0.400 176.484 176.870 0.023 0.000 1.033 241 L CA 0.086 54.935 54.840 0.014 0.000 0.814 241 L CB 1.500 43.566 42.059 0.012 0.000 1.203 241 L HN 0.488 nan 8.230 nan 0.000 0.423 242 V N 4.585 124.510 119.914 0.019 0.000 2.318 242 V HA 0.257 4.374 4.120 -0.005 0.000 0.271 242 V C 1.102 177.202 176.094 0.010 0.000 1.030 242 V CA 0.265 62.581 62.300 0.027 0.000 0.844 242 V CB 0.693 32.544 31.823 0.046 0.000 1.015 242 V HN 0.935 nan 8.190 nan 0.000 0.460 243 T N 1.080 115.648 114.554 0.022 0.000 3.037 243 T HA 0.308 4.656 4.350 -0.005 0.000 0.252 243 T C 0.717 175.422 174.700 0.008 0.000 1.073 243 T CA 0.596 62.707 62.100 0.018 0.000 1.091 243 T CB 0.435 69.329 68.868 0.043 0.000 0.935 243 T HN 0.732 nan 8.240 nan 0.000 0.488 244 A N 1.534 124.364 122.820 0.017 0.000 2.431 244 A HA 0.661 4.979 4.320 -0.005 0.000 0.318 244 A C -0.340 177.261 177.584 0.029 0.000 1.330 244 A CA -0.639 51.404 52.037 0.010 0.000 0.804 244 A CB 1.010 20.027 19.000 0.027 0.000 1.135 244 A HN 0.277 nan 8.150 nan 0.000 0.483 245 V N 3.579 123.498 119.914 0.007 0.000 2.162 245 V HA 0.186 4.304 4.120 -0.005 0.000 0.255 245 V C 0.901 177.082 176.094 0.146 0.000 1.304 245 V CA 0.186 62.489 62.300 0.005 0.000 1.198 245 V CB -0.685 31.030 31.823 -0.179 0.000 1.333 245 V HN 0.902 nan 8.190 nan 0.000 0.493 246 S N 3.892 119.707 115.700 0.192 0.000 2.652 246 S HA 0.450 4.917 4.470 -0.005 0.000 0.270 246 S C -1.583 173.259 174.600 0.403 0.000 1.243 246 S CA -1.267 57.083 58.200 0.250 0.000 0.999 246 S CB 1.478 64.765 63.200 0.146 0.000 0.973 246 S HN 0.318 nan 8.310 nan 0.000 0.544 247 P HA -0.097 nan 4.420 nan 0.000 0.216 247 P C 1.835 179.306 177.300 0.285 0.000 1.157 247 P CA 2.578 65.844 63.100 0.275 0.000 0.880 247 P CB -0.291 31.411 31.700 0.003 0.000 0.791 248 K N -0.358 120.148 120.400 0.177 0.000 2.097 248 K HA 0.055 4.372 4.320 -0.005 0.000 0.205 248 K C 2.234 178.917 176.600 0.139 0.000 1.050 248 K CA 1.659 58.025 56.287 0.130 0.000 0.938 248 K CB -1.720 30.828 32.500 0.082 0.000 0.718 248 K HN 0.178 nan 8.250 nan 0.000 0.442 249 A N -0.043 122.873 122.820 0.160 0.000 1.930 249 A HA 0.086 4.403 4.320 -0.005 0.000 0.217 249 A C 2.179 179.861 177.584 0.163 0.000 1.175 249 A CA 1.572 53.690 52.037 0.134 0.000 0.627 249 A CB -0.530 18.543 19.000 0.120 0.000 0.815 249 A HN 0.603 nan 8.150 nan 0.000 0.443 250 F N 0.821 120.817 119.950 0.075 0.000 2.102 250 F HA -0.150 4.373 4.527 -0.006 0.000 0.298 250 F C 2.193 178.025 175.800 0.054 0.000 1.105 250 F CA 2.112 60.138 58.000 0.043 0.000 1.239 250 F CB -0.418 38.627 39.000 0.074 0.000 0.991 250 F HN 0.444 nan 8.300 nan 0.000 0.474 251 E N -0.305 119.920 120.200 0.042 0.000 2.051 251 E HA -0.279 4.068 4.350 -0.005 0.000 0.192 251 E C 2.197 178.741 176.600 -0.092 0.000 0.991 251 E CA 1.659 58.020 56.400 -0.065 0.000 0.799 251 E CB -0.227 29.507 29.700 0.057 0.000 0.748 251 E HN 0.595 nan 8.360 nan 0.000 0.449 252 Q N -0.279 119.506 119.800 -0.026 0.000 2.167 252 Q HA -0.108 4.229 4.340 -0.005 0.000 0.202 252 Q C 2.127 178.096 176.000 -0.052 0.000 0.970 252 Q CA 1.084 56.873 55.803 -0.023 0.000 0.855 252 Q CB -0.066 28.680 28.738 0.013 0.000 0.911 252 Q HN 0.332 nan 8.270 nan 0.000 0.438 253 A N 0.934 123.710 122.820 -0.074 0.000 1.877 253 A HA -0.170 4.147 4.320 -0.005 0.000 0.216 253 A C 2.027 179.529 177.584 -0.136 0.000 1.186 253 A CA 1.118 53.105 52.037 -0.084 0.000 0.620 253 A CB -0.706 18.254 19.000 -0.067 0.000 0.822 253 A HN 0.308 nan 8.150 nan 0.000 0.443 254 L N -0.648 120.430 121.223 -0.243 0.000 2.191 254 L HA -0.127 4.210 4.340 -0.005 0.000 0.212 254 L C 2.554 179.347 176.870 -0.128 0.000 1.103 254 L CA 0.910 55.612 54.840 -0.230 0.000 0.769 254 L CB -0.410 41.442 42.059 -0.345 0.000 0.908 254 L HN 0.509 nan 8.230 nan 0.000 0.438 255 G N -1.282 107.459 108.800 -0.100 0.000 2.712 255 G HA2 -0.074 3.883 3.960 -0.005 0.000 0.212 255 G HA3 -0.074 3.883 3.960 -0.005 0.000 0.212 255 G C 1.509 176.377 174.900 -0.052 0.000 1.142 255 G CA -0.015 45.049 45.100 -0.061 0.000 0.789 255 G HN 0.241 nan 8.290 nan 0.000 0.535 256 M N -0.068 119.498 119.600 -0.056 0.000 2.501 256 M HA 0.226 4.703 4.480 -0.005 0.000 0.261 256 M C 0.801 177.071 176.300 -0.050 0.000 1.129 256 M CA 0.045 55.315 55.300 -0.050 0.000 1.126 256 M CB 0.939 33.518 32.600 -0.035 0.000 1.359 256 M HN -0.030 nan 8.290 nan 0.000 0.471 257 V N 1.698 121.583 119.914 -0.048 0.000 2.614 257 V HA 0.464 4.581 4.120 -0.005 0.000 0.291 257 V C 0.305 176.379 176.094 -0.034 0.000 1.049 257 V CA -0.739 61.540 62.300 -0.035 0.000 1.038 257 V CB 0.938 32.737 31.823 -0.040 0.000 0.980 257 V HN 0.295 nan 8.190 nan 0.000 0.481 258 A N 7.235 130.042 122.820 -0.021 0.000 2.429 258 A HA 0.386 4.704 4.320 -0.005 0.000 0.242 258 A C 0.586 178.158 177.584 -0.020 0.000 1.088 258 A CA -0.233 51.792 52.037 -0.019 0.000 0.784 258 A CB 0.059 19.057 19.000 -0.002 0.000 1.038 258 A HN 0.922 nan 8.150 nan 0.000 0.501 259 R N -0.205 120.282 120.500 -0.022 0.000 2.640 259 R HA 0.291 4.628 4.340 -0.005 0.000 0.270 259 R C 1.346 177.636 176.300 -0.018 0.000 1.024 259 R CA 1.241 57.327 56.100 -0.024 0.000 1.085 259 R CB -0.028 30.257 30.300 -0.025 0.000 0.963 259 R HN 1.569 nan 8.270 nan 0.000 0.426 260 G N 1.322 110.109 108.800 -0.022 0.000 2.168 260 G HA2 -0.266 3.692 3.960 -0.005 0.000 0.263 260 G HA3 -0.266 3.692 3.960 -0.005 0.000 0.263 260 G C 0.487 175.380 174.900 -0.011 0.000 0.977 260 G CA 0.118 45.208 45.100 -0.017 0.000 0.659 260 G HN 0.893 nan 8.290 nan 0.000 0.533 261 G N -1.439 107.354 108.800 -0.012 0.000 2.557 261 G HA2 0.635 4.592 3.960 -0.005 0.000 0.292 261 G HA3 0.635 4.592 3.960 -0.005 0.000 0.292 261 G C -0.322 174.571 174.900 -0.012 0.000 1.237 261 G CA 0.498 45.594 45.100 -0.007 0.000 0.978 261 G HN 0.668 nan 8.290 nan 0.000 0.498 262 T N -0.315 114.234 114.554 -0.007 0.000 2.879 262 T HA 0.435 4.782 4.350 -0.005 0.000 0.290 262 T C -0.544 174.150 174.700 -0.009 0.000 0.993 262 T CA -0.269 61.825 62.100 -0.010 0.000 0.975 262 T CB 1.782 70.645 68.868 -0.009 0.000 0.981 262 T HN 0.320 nan 8.240 nan 0.000 0.439 263 V N 2.995 122.902 119.914 -0.012 0.000 2.370 263 V HA 0.560 4.677 4.120 -0.005 0.000 0.279 263 V C 0.332 176.428 176.094 0.002 0.000 1.029 263 V CA -0.555 61.742 62.300 -0.006 0.000 0.870 263 V CB 1.501 33.315 31.823 -0.014 0.000 0.984 263 V HN 0.902 nan 8.190 nan 0.000 0.451 264 S N 6.197 121.896 115.700 -0.003 0.000 2.437 264 S HA 0.718 5.185 4.470 -0.005 0.000 0.305 264 S C -0.739 173.851 174.600 -0.015 0.000 1.109 264 S CA -0.583 57.608 58.200 -0.014 0.000 1.099 264 S CB 0.417 63.602 63.200 -0.025 0.000 1.004 264 S HN 0.565 nan 8.310 nan 0.000 0.475 265 L N 5.397 126.600 121.223 -0.033 0.000 2.296 265 L HA 0.520 4.857 4.340 -0.005 0.000 0.286 265 L C 0.877 177.699 176.870 -0.080 0.000 1.023 265 L CA -0.366 54.439 54.840 -0.058 0.000 0.812 265 L CB 1.409 43.409 42.059 -0.098 0.000 1.223 265 L HN 0.751 nan 8.230 nan 0.000 0.421 266 N N 1.104 119.760 118.700 -0.073 0.000 2.184 266 N HA 0.127 4.864 4.740 -0.005 0.000 0.206 266 N C 0.488 175.946 175.510 -0.087 0.000 1.151 266 N CA -0.255 52.752 53.050 -0.071 0.000 0.878 266 N CB 1.108 39.572 38.487 -0.039 0.000 1.014 266 N HN 0.757 nan 8.380 nan 0.000 0.512 267 G N 0.120 108.854 108.800 -0.110 0.000 2.491 267 G HA2 0.600 4.557 3.960 -0.005 0.000 0.327 267 G HA3 0.600 4.557 3.960 -0.005 0.000 0.327 267 G C -0.459 174.346 174.900 -0.158 0.000 1.189 267 G CA -0.453 44.583 45.100 -0.107 0.000 0.956 267 G HN 0.073 nan 8.290 nan 0.000 0.491 268 L N 2.070 123.217 121.223 -0.127 0.000 2.892 268 L HA 0.268 4.605 4.340 -0.005 0.000 0.251 268 L C -1.871 174.920 176.870 -0.131 0.000 1.339 268 L CA -1.218 53.491 54.840 -0.220 0.000 0.900 268 L CB 1.092 42.942 42.059 -0.348 0.000 1.246 268 L HN 0.367 nan 8.230 nan 0.000 0.524 269 P HA 0.322 nan 4.420 nan 0.000 0.274 269 P C -2.485 174.851 177.300 0.060 0.000 1.237 269 P CA -0.903 62.235 63.100 0.064 0.000 0.793 269 P CB 0.168 31.986 31.700 0.196 0.000 0.977 270 P HA 0.358 nan 4.420 nan 0.000 0.276 270 P C 0.314 177.647 177.300 0.055 0.000 1.252 270 P CA 0.400 63.528 63.100 0.048 0.000 0.802 270 P CB 0.307 32.042 31.700 0.059 0.000 1.035 271 G N 0.918 109.724 108.800 0.010 0.000 2.760 271 G HA2 -0.112 3.846 3.960 -0.005 0.000 0.246 271 G HA3 -0.112 3.846 3.960 -0.005 0.000 0.246 271 G C -1.408 173.496 174.900 0.006 0.000 1.359 271 G CA -0.588 44.489 45.100 -0.039 0.000 0.861 271 G HN 0.621 nan 8.290 nan 0.000 0.541 272 D N -0.355 120.004 120.400 -0.068 0.000 2.185 272 D HA 0.701 5.338 4.640 -0.005 0.000 0.247 272 D C -0.330 175.904 176.300 -0.110 0.000 1.027 272 D CA 0.037 54.042 54.000 0.008 0.000 0.861 272 D CB 1.223 42.015 40.800 -0.013 0.000 1.202 272 D HN 0.286 nan 8.370 nan 0.000 0.453 273 F N 1.370 121.241 119.950 -0.132 0.000 2.508 273 F HA 0.366 4.890 4.527 -0.005 0.000 0.325 273 F C -1.540 174.268 175.800 0.013 0.000 1.090 273 F CA -1.816 56.117 58.000 -0.112 0.000 0.945 273 F CB 1.538 40.294 39.000 -0.408 0.000 1.156 273 F HN 0.016 nan 8.300 nan 0.000 0.463 274 P HA 0.279 nan 4.420 nan 0.000 0.281 274 P C -1.378 176.118 177.300 0.327 0.000 1.252 274 P CA -0.291 62.938 63.100 0.214 0.000 0.778 274 P CB 1.666 33.447 31.700 0.135 0.000 0.895 275 L N 2.185 123.549 121.223 0.236 0.000 2.349 275 L HA 0.387 4.725 4.340 -0.005 0.000 0.278 275 L C -0.012 176.933 176.870 0.126 0.000 0.996 275 L CA -0.455 54.515 54.840 0.217 0.000 0.825 275 L CB 1.894 44.084 42.059 0.219 0.000 1.243 275 L HN 0.391 nan 8.230 nan 0.000 0.412 276 S N 5.288 121.046 115.700 0.096 0.000 2.423 276 S HA 0.257 4.724 4.470 -0.005 0.000 0.302 276 S C 1.455 176.117 174.600 0.104 0.000 1.143 276 S CA -0.346 57.913 58.200 0.098 0.000 1.080 276 S CB -0.241 63.015 63.200 0.094 0.000 1.081 276 S HN 0.680 nan 8.310 nan 0.000 0.522 277 I N 4.618 125.253 120.570 0.108 0.000 2.286 277 I HA -0.117 4.050 4.170 -0.005 0.000 0.248 277 I C 1.947 178.122 176.117 0.095 0.000 1.115 277 I CA 1.084 62.435 61.300 0.085 0.000 1.392 277 I CB -0.323 37.720 38.000 0.073 0.000 1.065 277 I HN 0.714 nan 8.210 nan 0.000 0.418 278 F N 2.387 122.338 119.950 0.001 0.000 2.065 278 F HA -0.320 4.205 4.527 -0.004 0.000 0.298 278 F C 2.356 178.151 175.800 -0.008 0.000 1.112 278 F CA 1.999 59.997 58.000 -0.003 0.000 1.212 278 F CB -0.329 38.669 39.000 -0.003 0.000 0.975 278 F HN 0.096 nan 8.300 nan 0.000 0.476 279 N N 0.080 118.908 118.700 0.214 0.000 2.142 279 N HA -0.172 4.566 4.740 -0.005 0.000 0.186 279 N C 1.948 177.444 175.510 -0.024 0.000 1.023 279 N CA 1.536 54.635 53.050 0.082 0.000 0.852 279 N CB -0.478 38.072 38.487 0.105 0.000 0.998 279 N HN 0.288 nan 8.380 nan 0.000 0.424 280 M N 0.469 120.063 119.600 -0.010 0.000 2.073 280 M HA -0.133 4.344 4.480 -0.005 0.000 0.258 280 M C 2.086 178.348 176.300 -0.063 0.000 1.070 280 M CA 1.152 56.434 55.300 -0.030 0.000 1.103 280 M CB -0.971 31.625 32.600 -0.007 0.000 1.321 280 M HN -0.056 nan 8.290 nan 0.000 0.405 281 V N 0.058 119.917 119.914 -0.092 0.000 2.283 281 V HA -0.230 3.887 4.120 -0.005 0.000 0.243 281 V C 2.442 178.434 176.094 -0.170 0.000 1.039 281 V CA 1.328 63.553 62.300 -0.124 0.000 1.016 281 V CB -0.853 30.889 31.823 -0.134 0.000 0.650 281 V HN 0.358 nan 8.190 nan 0.000 0.449 282 L N 0.892 121.952 121.223 -0.272 0.000 2.079 282 L HA -0.146 4.191 4.340 -0.005 0.000 0.210 282 L C 1.868 178.653 176.870 -0.141 0.000 1.081 282 L CA 2.026 56.708 54.840 -0.264 0.000 0.752 282 L CB -0.704 41.124 42.059 -0.384 0.000 0.896 282 L HN 0.350 nan 8.230 nan 0.000 0.433 283 N N -0.207 118.430 118.700 -0.106 0.000 2.280 283 N HA 0.145 4.882 4.740 -0.005 0.000 0.192 283 N C 1.050 176.528 175.510 -0.055 0.000 1.109 283 N CA 0.828 53.839 53.050 -0.066 0.000 0.855 283 N CB 0.310 38.767 38.487 -0.049 0.000 0.974 283 N HN 0.412 nan 8.380 nan 0.000 0.482 284 G N 0.984 109.747 108.800 -0.061 0.000 2.295 284 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.287 284 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.287 284 G C -0.078 174.800 174.900 -0.038 0.000 1.055 284 G CA 0.198 45.270 45.100 -0.048 0.000 0.922 284 G HN 0.163 nan 8.290 nan 0.000 0.503 285 V N 0.073 119.963 119.914 -0.039 0.000 2.644 285 V HA 0.694 4.812 4.120 -0.005 0.000 0.295 285 V C 0.813 176.891 176.094 -0.027 0.000 1.053 285 V CA 0.057 62.338 62.300 -0.033 0.000 0.987 285 V CB 1.886 33.685 31.823 -0.040 0.000 1.006 285 V HN 0.366 nan 8.190 nan 0.000 0.472 286 T N 3.458 117.999 114.554 -0.022 0.000 2.797 286 T HA 0.597 4.944 4.350 -0.005 0.000 0.279 286 T C -0.592 174.102 174.700 -0.011 0.000 0.991 286 T CA -0.342 61.747 62.100 -0.017 0.000 0.979 286 T CB 1.523 70.380 68.868 -0.018 0.000 0.943 286 T HN 0.355 nan 8.240 nan 0.000 0.444 287 V N 3.913 123.827 119.914 0.000 0.000 2.495 287 V HA 0.681 4.798 4.120 -0.005 0.000 0.298 287 V C -0.014 176.080 176.094 -0.000 0.000 1.031 287 V CA -0.876 61.436 62.300 0.020 0.000 0.871 287 V CB 1.710 33.578 31.823 0.074 0.000 0.988 287 V HN 0.766 nan 8.190 nan 0.000 0.432 288 R N 2.539 123.033 120.500 -0.010 0.000 2.604 288 R HA 0.676 5.013 4.340 -0.005 0.000 0.281 288 R C -0.268 176.003 176.300 -0.047 0.000 1.020 288 R CA -0.415 55.665 56.100 -0.035 0.000 0.899 288 R CB 2.117 32.398 30.300 -0.032 0.000 1.205 288 R HN 0.899 nan 8.270 nan 0.000 0.450 289 G N 0.701 109.459 108.800 -0.070 0.000 2.367 289 G HA2 0.459 4.416 3.960 -0.005 0.000 0.314 289 G HA3 0.459 4.416 3.960 -0.005 0.000 0.314 289 G C -1.156 173.703 174.900 -0.068 0.000 1.130 289 G CA -0.330 44.718 45.100 -0.087 0.000 0.864 289 G HN 0.390 nan 8.290 nan 0.000 0.486 290 S N 1.117 116.778 115.700 -0.065 0.000 2.652 290 S HA 0.533 5.000 4.470 -0.005 0.000 0.273 290 S C -1.198 173.368 174.600 -0.057 0.000 1.172 290 S CA -0.595 57.583 58.200 -0.038 0.000 1.009 290 S CB 0.659 63.846 63.200 -0.022 0.000 1.094 290 S HN 0.672 nan 8.310 nan 0.000 0.471 291 I N 5.670 126.206 120.570 -0.056 0.000 2.828 291 I HA 0.710 4.877 4.170 -0.005 0.000 0.302 291 I C 0.632 176.727 176.117 -0.037 0.000 1.101 291 I CA -0.170 61.084 61.300 -0.078 0.000 1.031 291 I CB 1.823 39.733 38.000 -0.150 0.000 1.231 291 I HN 0.900 nan 8.210 nan 0.000 0.427 292 V N 3.070 122.963 119.914 -0.035 0.000 0.691 292 V HA -0.089 4.028 4.120 -0.005 0.000 0.092 292 V C -0.015 176.112 176.094 0.055 0.000 0.769 292 V CA 0.381 62.701 62.300 0.034 0.000 3.097 292 V CB -2.165 29.710 31.823 0.087 0.000 0.182 292 V HN 1.778 nan 8.190 nan 0.000 0.065 293 G N -1.815 107.041 108.800 0.092 0.000 2.349 293 G HA2 0.714 4.671 3.960 -0.005 0.000 0.294 293 G HA3 0.714 4.671 3.960 -0.005 0.000 0.294 293 G C -0.551 174.392 174.900 0.071 0.000 1.380 293 G CA 0.301 45.437 45.100 0.060 0.000 0.811 293 G HN 2.572 nan 8.290 nan 0.000 0.519 294 T N -1.674 112.880 114.554 -0.000 0.000 2.788 294 T HA 0.336 4.683 4.350 -0.005 0.000 0.287 294 T C 1.555 176.273 174.700 0.032 0.000 1.007 294 T CA 0.060 62.159 62.100 -0.001 0.000 1.005 294 T CB 1.289 70.082 68.868 -0.126 0.000 1.012 294 T HN 0.620 nan 8.240 nan 0.000 0.530 295 R N -0.430 120.090 120.500 0.032 0.000 2.103 295 R HA -0.071 4.266 4.340 -0.005 0.000 0.242 295 R C 2.245 178.551 176.300 0.009 0.000 1.142 295 R CA 1.314 57.426 56.100 0.019 0.000 0.960 295 R CB -0.723 29.546 30.300 -0.052 0.000 0.858 295 R HN 0.523 nan 8.270 nan 0.000 0.439 296 L N 1.262 122.473 121.223 -0.021 0.000 2.093 296 L HA -0.131 4.206 4.340 -0.005 0.000 0.208 296 L C 1.305 178.196 176.870 0.035 0.000 1.085 296 L CA 1.871 56.704 54.840 -0.011 0.000 0.755 296 L CB -0.405 41.627 42.059 -0.045 0.000 0.904 296 L HN 0.068 nan 8.230 nan 0.000 0.435 297 D N -0.476 119.945 120.400 0.035 0.000 2.123 297 D HA -0.218 4.419 4.640 -0.005 0.000 0.196 297 D C 2.173 178.560 176.300 0.146 0.000 0.992 297 D CA 1.558 55.639 54.000 0.136 0.000 0.833 297 D CB -0.236 40.610 40.800 0.077 0.000 0.954 297 D HN 0.314 nan 8.370 nan 0.000 0.455 298 L N 0.976 122.254 121.223 0.092 0.000 2.017 298 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 298 L C 2.293 179.200 176.870 0.062 0.000 1.073 298 L CA 1.751 56.640 54.840 0.082 0.000 0.745 298 L CB -0.863 41.249 42.059 0.090 0.000 0.894 298 L HN -0.127 nan 8.230 nan 0.000 0.432 299 Q N 0.134 119.967 119.800 0.056 0.000 2.061 299 Q HA -0.249 4.089 4.340 -0.005 0.000 0.204 299 Q C 2.090 178.105 176.000 0.024 0.000 0.984 299 Q CA 2.328 58.156 55.803 0.043 0.000 0.846 299 Q CB -0.247 28.511 28.738 0.033 0.000 0.902 299 Q HN 0.670 nan 8.270 nan 0.000 0.421 300 E N -0.719 119.500 120.200 0.033 0.000 2.077 300 E HA -0.152 4.195 4.350 -0.005 0.000 0.193 300 E C 2.080 178.656 176.600 -0.040 0.000 0.989 300 E CA 1.320 57.730 56.400 0.017 0.000 0.800 300 E CB -0.074 29.713 29.700 0.145 0.000 0.746 300 E HN 0.297 nan 8.360 nan 0.000 0.452 301 S N 0.979 116.577 115.700 -0.170 0.000 2.370 301 S HA -0.131 4.336 4.470 -0.005 0.000 0.226 301 S C 2.009 176.691 174.600 0.136 0.000 1.033 301 S CA 0.851 58.975 58.200 -0.127 0.000 1.011 301 S CB -0.178 62.967 63.200 -0.092 0.000 0.852 301 S HN 0.177 nan 8.310 nan 0.000 0.457 302 L N 1.236 122.506 121.223 0.078 0.000 2.141 302 L HA -0.112 4.225 4.340 -0.005 0.000 0.209 302 L C 2.033 178.931 176.870 0.046 0.000 1.094 302 L CA 0.911 55.794 54.840 0.072 0.000 0.763 302 L CB -0.541 41.550 42.059 0.053 0.000 0.908 302 L HN 0.172 nan 8.230 nan 0.000 0.437 303 D N -0.099 120.308 120.400 0.010 0.000 2.117 303 D HA -0.169 4.468 4.640 -0.005 0.000 0.197 303 D C 2.090 178.320 176.300 -0.116 0.000 0.987 303 D CA 1.329 55.278 54.000 -0.086 0.000 0.829 303 D CB -0.205 40.490 40.800 -0.174 0.000 0.961 303 D HN 0.193 nan 8.370 nan 0.000 0.460 304 F N 1.478 121.383 119.950 -0.075 0.000 2.161 304 F HA -0.176 4.348 4.527 -0.005 0.000 0.300 304 F C 2.489 178.217 175.800 -0.121 0.000 1.089 304 F CA 1.125 59.068 58.000 -0.095 0.000 1.282 304 F CB -0.403 38.540 39.000 -0.096 0.000 1.010 304 F HN -0.065 nan 8.300 nan 0.000 0.485 305 A N -0.088 122.778 122.820 0.077 0.000 1.898 305 A HA -0.027 4.291 4.320 -0.005 0.000 0.216 305 A C 2.394 179.969 177.584 -0.015 0.000 1.181 305 A CA 1.503 53.543 52.037 0.006 0.000 0.620 305 A CB -1.285 17.726 19.000 0.019 0.000 0.819 305 A HN 0.294 nan 8.150 nan 0.000 0.442 306 A N -0.091 122.717 122.820 -0.021 0.000 1.940 306 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 306 A C 1.428 178.982 177.584 -0.049 0.000 1.176 306 A CA 1.877 53.891 52.037 -0.039 0.000 0.631 306 A CB -0.461 18.511 19.000 -0.046 0.000 0.814 306 A HN 0.415 nan 8.150 nan 0.000 0.446 307 D N -1.415 118.947 120.400 -0.062 0.000 2.328 307 D HA 0.308 4.945 4.640 -0.005 0.000 0.221 307 D C 1.319 177.593 176.300 -0.044 0.000 1.072 307 D CA 0.964 54.923 54.000 -0.069 0.000 0.850 307 D CB -0.030 40.700 40.800 -0.116 0.000 0.922 307 D HN 0.575 nan 8.370 nan 0.000 0.516 308 G N 1.238 110.018 108.800 -0.033 0.000 2.162 308 G HA2 -0.398 3.560 3.960 -0.005 0.000 0.260 308 G HA3 -0.398 3.560 3.960 -0.005 0.000 0.260 308 G C 1.219 176.106 174.900 -0.023 0.000 0.976 308 G CA 0.562 45.646 45.100 -0.027 0.000 0.655 308 G HN 0.378 nan 8.290 nan 0.000 0.533 309 K N -0.972 119.423 120.400 -0.008 0.000 2.243 309 K HA 0.357 4.675 4.320 -0.005 0.000 0.201 309 K C 0.628 177.182 176.600 -0.075 0.000 1.051 309 K CA 1.036 57.329 56.287 0.010 0.000 0.970 309 K CB 0.668 33.251 32.500 0.139 0.000 0.755 309 K HN 0.310 nan 8.250 nan 0.000 0.465 310 V N 1.527 121.359 119.914 -0.136 0.000 2.638 310 V HA 0.286 4.403 4.120 -0.005 0.000 0.306 310 V C -0.965 175.037 176.094 -0.154 0.000 1.052 310 V CA -1.008 61.130 62.300 -0.270 0.000 0.885 310 V CB 1.862 33.291 31.823 -0.657 0.000 0.999 310 V HN -0.000 nan 8.190 nan 0.000 0.424 311 K N 3.195 123.529 120.400 -0.111 0.000 2.541 311 K HA 0.787 5.104 4.320 -0.005 0.000 0.250 311 K C -0.444 176.163 176.600 0.012 0.000 0.950 311 K CA -0.450 55.815 56.287 -0.037 0.000 0.805 311 K CB 1.971 34.465 32.500 -0.009 0.000 1.166 311 K HN 0.873 nan 8.250 nan 0.000 0.430 312 A N 2.676 125.526 122.820 0.050 0.000 2.388 312 A HA 0.287 4.604 4.320 -0.005 0.000 0.257 312 A C -0.256 177.467 177.584 0.231 0.000 1.095 312 A CA -0.025 52.124 52.037 0.187 0.000 0.791 312 A CB 0.404 19.494 19.000 0.149 0.000 1.029 312 A HN 0.684 nan 8.150 nan 0.000 0.489 313 T N 3.338 118.112 114.554 0.368 0.000 2.749 313 T HA 0.478 4.825 4.350 -0.005 0.000 0.295 313 T C 0.243 174.961 174.700 0.030 0.000 0.936 313 T CA 0.235 62.377 62.100 0.071 0.000 1.060 313 T CB -0.348 68.446 68.868 -0.123 0.000 0.904 313 T HN 0.576 nan 8.240 nan 0.000 0.500 314 I N 0.836 121.421 120.570 0.025 0.000 2.603 314 I HA 0.620 4.787 4.170 -0.005 0.000 0.300 314 I C -0.675 175.437 176.117 -0.008 0.000 1.017 314 I CA -1.222 60.090 61.300 0.019 0.000 1.098 314 I CB 1.944 39.964 38.000 0.034 0.000 1.279 314 I HN 0.368 nan 8.210 nan 0.000 0.437 315 Q N 3.868 123.659 119.800 -0.015 0.000 2.322 315 Q HA 0.385 4.722 4.340 -0.005 0.000 0.265 315 Q C -0.435 175.547 176.000 -0.030 0.000 0.985 315 Q CA -0.840 54.948 55.803 -0.025 0.000 0.849 315 Q CB 2.231 30.950 28.738 -0.031 0.000 1.274 315 Q HN 0.833 nan 8.270 nan 0.000 0.449 316 T N -0.770 113.765 114.554 -0.031 0.000 2.899 316 T HA 0.791 5.138 4.350 -0.005 0.000 0.284 316 T C 0.375 175.039 174.700 -0.061 0.000 1.004 316 T CA -0.275 61.800 62.100 -0.041 0.000 1.043 316 T CB 1.610 70.461 68.868 -0.029 0.000 1.013 316 T HN 0.672 nan 8.240 nan 0.000 0.518 317 G N 0.625 109.376 108.800 -0.082 0.000 2.782 317 G HA2 0.626 4.583 3.960 -0.005 0.000 0.304 317 G HA3 0.626 4.583 3.960 -0.005 0.000 0.304 317 G C -1.637 173.194 174.900 -0.115 0.000 1.315 317 G CA -1.065 43.973 45.100 -0.102 0.000 0.791 317 G HN 0.761 nan 8.290 nan 0.000 0.519 318 K N -0.427 119.894 120.400 -0.132 0.000 2.340 318 K HA 0.391 4.708 4.320 -0.005 0.000 0.244 318 K C 0.672 177.162 176.600 -0.183 0.000 0.973 318 K CA -0.933 55.274 56.287 -0.134 0.000 0.828 318 K CB 2.732 35.171 32.500 -0.101 0.000 1.226 318 K HN 0.247 nan 8.250 nan 0.000 0.437 319 L N 2.165 123.279 121.223 -0.181 0.000 2.081 319 L HA -0.208 4.129 4.340 -0.005 0.000 0.212 319 L C 1.482 178.232 176.870 -0.200 0.000 1.080 319 L CA 2.076 56.783 54.840 -0.222 0.000 0.754 319 L CB -0.328 41.635 42.059 -0.160 0.000 0.893 319 L HN 0.640 nan 8.230 nan 0.000 0.433 320 E N -0.396 119.718 120.200 -0.144 0.000 2.265 320 E HA -0.157 4.191 4.350 -0.005 0.000 0.196 320 E C 1.482 178.003 176.600 -0.132 0.000 0.996 320 E CA 1.105 57.435 56.400 -0.116 0.000 0.832 320 E CB -0.281 29.368 29.700 -0.084 0.000 0.756 320 E HN 0.529 nan 8.360 nan 0.000 0.491 321 D N -0.209 120.095 120.400 -0.160 0.000 2.349 321 D HA -0.035 4.602 4.640 -0.005 0.000 0.224 321 D C 1.502 177.670 176.300 -0.221 0.000 1.029 321 D CA 0.049 53.953 54.000 -0.160 0.000 0.879 321 D CB 0.048 40.758 40.800 -0.151 0.000 0.906 321 D HN 0.150 nan 8.370 nan 0.000 0.528 322 I N 1.453 121.847 120.570 -0.294 0.000 2.361 322 I HA -0.240 3.927 4.170 -0.005 0.000 0.251 322 I C 1.498 177.345 176.117 -0.450 0.000 1.133 322 I CA 1.300 62.313 61.300 -0.479 0.000 1.413 322 I CB -0.161 37.503 38.000 -0.561 0.000 1.073 322 I HN -0.094 nan 8.210 nan 0.000 0.424 323 N N 1.077 119.658 118.700 -0.198 0.000 2.171 323 N HA -0.078 4.659 4.740 -0.005 0.000 0.184 323 N C 1.937 177.435 175.510 -0.020 0.000 1.021 323 N CA 1.507 54.536 53.050 -0.035 0.000 0.854 323 N CB -0.498 37.995 38.487 0.010 0.000 0.994 323 N HN 0.487 nan 8.380 nan 0.000 0.426 324 A N 1.623 124.404 122.820 -0.065 0.000 1.908 324 A HA -0.083 4.234 4.320 -0.005 0.000 0.218 324 A C 2.329 179.880 177.584 -0.055 0.000 1.181 324 A CA 0.940 52.949 52.037 -0.047 0.000 0.627 324 A CB -0.692 18.272 19.000 -0.060 0.000 0.818 324 A HN 0.191 nan 8.150 nan 0.000 0.445 325 I N -1.701 118.788 120.570 -0.135 0.000 2.226 325 I HA -0.233 3.934 4.170 -0.005 0.000 0.245 325 I C 2.173 178.268 176.117 -0.036 0.000 1.100 325 I CA 1.163 62.373 61.300 -0.150 0.000 1.374 325 I CB -0.362 37.461 38.000 -0.295 0.000 1.057 325 I HN 0.254 nan 8.210 nan 0.000 0.413 326 F N 1.267 121.185 119.950 -0.053 0.000 2.171 326 F HA -0.204 4.321 4.527 -0.005 0.000 0.300 326 F C 2.267 178.043 175.800 -0.039 0.000 1.090 326 F CA 1.091 59.064 58.000 -0.046 0.000 1.293 326 F CB -0.957 38.027 39.000 -0.028 0.000 1.013 326 F HN 0.144 nan 8.300 nan 0.000 0.486 327 D N 0.119 120.611 120.400 0.155 0.000 2.097 327 D HA -0.156 4.481 4.640 -0.005 0.000 0.195 327 D C 1.839 178.174 176.300 0.057 0.000 0.989 327 D CA 1.422 55.470 54.000 0.081 0.000 0.827 327 D CB -0.562 40.269 40.800 0.051 0.000 0.966 327 D HN 0.167 nan 8.370 nan 0.000 0.456 328 D N 0.036 120.460 120.400 0.040 0.000 2.133 328 D HA -0.134 4.503 4.640 -0.005 0.000 0.195 328 D C 2.125 178.449 176.300 0.041 0.000 0.997 328 D CA 0.828 54.844 54.000 0.027 0.000 0.840 328 D CB -0.229 40.573 40.800 0.003 0.000 0.947 328 D HN 0.253 nan 8.370 nan 0.000 0.452 329 M N -0.061 119.569 119.600 0.050 0.000 2.254 329 M HA -0.034 4.443 4.480 -0.005 0.000 0.265 329 M C 1.725 178.076 176.300 0.084 0.000 1.066 329 M CA 0.840 56.169 55.300 0.048 0.000 1.123 329 M CB -0.121 32.468 32.600 -0.018 0.000 1.388 329 M HN -0.065 nan 8.290 nan 0.000 0.425 337 R N 0.240 120.764 120.500 0.040 0.000 2.604 337 R HA 0.579 4.916 4.340 -0.005 0.000 0.287 337 R C -0.650 175.669 176.300 0.032 0.000 0.970 337 R CA -0.781 55.368 56.100 0.081 0.000 0.946 337 R CB 1.547 31.932 30.300 0.142 0.000 1.127 337 R HN 0.349 nan 8.270 nan 0.000 0.473 338 I N 2.972 123.550 120.570 0.014 0.000 2.342 338 I HA 0.233 4.400 4.170 -0.005 0.000 0.291 338 I C 0.043 176.144 176.117 -0.026 0.000 1.010 338 I CA -0.550 60.736 61.300 -0.024 0.000 1.308 338 I CB 1.254 39.220 38.000 -0.057 0.000 1.400 338 I HN 0.121 nan 8.210 nan 0.000 0.488 339 V N 7.368 127.259 119.914 -0.037 0.000 2.483 339 V HA 0.389 4.506 4.120 -0.005 0.000 0.297 339 V C 0.187 176.235 176.094 -0.078 0.000 1.027 339 V CA -0.692 61.585 62.300 -0.038 0.000 0.855 339 V CB 1.874 33.698 31.823 0.001 0.000 0.995 339 V HN 0.611 nan 8.190 nan 0.000 0.424 340 M N 4.028 123.554 119.600 -0.123 0.000 2.162 340 M HA 0.311 4.789 4.480 -0.005 0.000 0.356 340 M C -0.308 175.928 176.300 -0.107 0.000 1.303 340 M CA 0.014 55.222 55.300 -0.154 0.000 1.116 340 M CB 0.548 32.995 32.600 -0.255 0.000 1.632 340 M HN 0.561 nan 8.290 nan 0.000 0.469 341 D N 3.753 124.099 120.400 -0.091 0.000 2.359 341 D HA 0.226 4.863 4.640 -0.005 0.000 0.230 341 D C -0.098 176.151 176.300 -0.084 0.000 1.118 341 D CA -0.364 53.594 54.000 -0.069 0.000 0.844 341 D CB 1.074 41.849 40.800 -0.041 0.000 1.059 341 D HN 0.424 nan 8.370 nan 0.000 0.493 342 L N 3.098 124.261 121.223 -0.100 0.000 2.592 342 L HA 0.077 4.415 4.340 -0.005 0.000 0.227 342 L C 2.051 178.868 176.870 -0.089 0.000 1.127 342 L CA 0.535 55.311 54.840 -0.106 0.000 0.884 342 L CB -0.301 41.678 42.059 -0.133 0.000 1.065 342 L HN 0.518 nan 8.230 nan 0.000 0.457 343 T N -3.595 110.919 114.554 -0.067 0.000 3.393 343 T HA 0.306 4.653 4.350 -0.005 0.000 0.248 343 T C 0.984 175.668 174.700 -0.026 0.000 0.992 343 T CA 0.338 62.416 62.100 -0.036 0.000 0.929 343 T CB -0.775 68.089 68.868 -0.006 0.000 1.065 343 T HN 0.359 nan 8.240 nan 0.000 0.597 344 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 344 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 344 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 344 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 344 Q HN 0.000 nan 8.270 nan 0.000 0.481