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 3h1j_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAPNIRKSHP LLKMINNSLI DLPAPSNISA WWNFGSLLAV CLMTQILTGL DATA SEQUENCE LLAMHYTADT SLAFSSVAHT CRNVQYGWLI RNLHANGASF FFICIFLHIG DATA SEQUENCE RGLYYGSYLY KETWNTGVIL LLTLMATAFV GYVLPWGQMS FWGATVITNL DATA SEQUENCE FSAIPYIGHT LVEWAWGGFS VDNPTLTRFF ALHFLLPFAI AGITIIHLTF DATA SEQUENCE LHESGSNNPL GISSDSDKIP FHPYYSFKDI LGLTLMLTPF LTLALFSPNL DATA SEQUENCE LGDPENFTPA NPLVTPPHIK PEWYFLFAYA ILRSIPNKLG GVLALAASVL DATA SEQUENCE ILFLIPFLHK SKQRTMTFRP LSQTLFWLLV ANLLILTWIG SQPVEHPFII DATA SEQUENCE IGQMASLSYF TILLILFPTI GTLENKMLNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 A N 2.418 125.239 122.820 0.003 0.000 2.258 2 A HA 0.801 5.121 4.320 -0.000 0.000 0.316 2 A C -1.462 176.127 177.584 0.008 0.000 1.279 2 A CA -1.046 50.995 52.037 0.006 0.000 0.876 2 A CB 0.169 19.175 19.000 0.009 0.000 1.170 2 A HN 0.677 nan 8.150 nan 0.000 0.520 3 P HA -0.143 nan 4.420 nan 0.000 0.205 3 P C 0.056 177.363 177.300 0.011 0.000 1.181 3 P CA 1.162 64.267 63.100 0.008 0.000 0.933 3 P CB -0.472 31.232 31.700 0.007 0.000 0.775 4 N N -0.059 118.649 118.700 0.013 0.000 2.482 4 N HA 0.044 4.783 4.740 -0.000 0.000 0.260 4 N C 0.746 176.270 175.510 0.023 0.000 1.236 4 N CA -0.269 52.790 53.050 0.015 0.000 0.938 4 N CB -0.021 38.474 38.487 0.013 0.000 1.128 4 N HN -0.023 nan 8.380 nan 0.000 0.448 5 I N -0.410 120.176 120.570 0.028 0.000 3.735 5 I HA 0.068 4.238 4.170 -0.000 0.000 0.310 5 I C 1.877 178.023 176.117 0.049 0.000 1.270 5 I CA 0.507 61.838 61.300 0.051 0.000 1.207 5 I CB -1.213 36.823 38.000 0.061 0.000 1.013 5 I HN 0.743 nan 8.210 nan 0.000 0.452 6 R N 1.642 122.154 120.500 0.021 0.000 2.173 6 R HA 0.009 4.349 4.340 -0.000 0.000 0.208 6 R C 1.471 177.777 176.300 0.009 0.000 1.035 6 R CA 0.717 56.818 56.100 0.001 0.000 1.004 6 R CB 0.405 30.702 30.300 -0.005 0.000 0.917 6 R HN 0.226 nan 8.270 nan 0.000 0.462 7 K N -0.542 119.869 120.400 0.020 0.000 2.354 7 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 7 K C 1.703 178.320 176.600 0.028 0.000 1.038 7 K CA 0.642 56.940 56.287 0.018 0.000 1.052 7 K CB 0.847 33.354 32.500 0.012 0.000 0.861 7 K HN 0.113 nan 8.250 nan 0.000 0.535 8 S N -0.214 115.512 115.700 0.044 0.000 2.452 8 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 8 S C 0.933 175.575 174.600 0.070 0.000 1.057 8 S CA -0.162 58.064 58.200 0.042 0.000 0.949 8 S CB -0.522 62.696 63.200 0.029 0.000 0.836 8 S HN 0.254 nan 8.310 nan 0.000 0.518 9 H N 4.903 123.966 119.070 -0.012 0.000 3.192 9 H HA 0.099 4.655 4.556 -0.000 0.000 0.295 9 H C -1.960 173.359 175.328 -0.014 0.000 0.943 9 H CA -0.861 55.180 56.048 -0.012 0.000 1.416 9 H CB 0.657 30.411 29.762 -0.013 0.000 1.434 9 H HN 0.085 nan 8.280 nan 0.000 0.565 10 P HA -0.176 nan 4.420 nan 0.000 0.217 10 P C 1.436 178.855 177.300 0.198 0.000 1.148 10 P CA 1.322 64.481 63.100 0.098 0.000 0.834 10 P CB 0.310 32.000 31.700 -0.017 0.000 0.783 11 L N -2.417 119.079 121.223 0.456 0.000 2.262 11 L HA 0.038 4.378 4.340 -0.000 0.000 0.197 11 L C 2.396 179.254 176.870 -0.020 0.000 1.073 11 L CA 0.602 55.536 54.840 0.156 0.000 0.800 11 L CB -0.945 41.193 42.059 0.131 0.000 0.987 11 L HN -0.102 nan 8.230 nan 0.000 0.470 12 L N 0.657 121.755 121.223 -0.209 0.000 2.042 12 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 12 L C 2.607 179.441 176.870 -0.061 0.000 1.076 12 L CA 1.458 56.182 54.840 -0.193 0.000 0.749 12 L CB -0.684 41.215 42.059 -0.266 0.000 0.893 12 L HN 0.351 nan 8.230 nan 0.000 0.432 13 K N 0.308 120.716 120.400 0.013 0.000 2.293 13 K HA -0.228 4.092 4.320 -0.000 0.000 0.204 13 K C 1.958 178.550 176.600 -0.014 0.000 1.045 13 K CA 1.508 57.803 56.287 0.014 0.000 0.933 13 K CB 0.013 32.538 32.500 0.040 0.000 0.736 13 K HN 0.334 nan 8.250 nan 0.000 0.463 14 M N -0.468 119.120 119.600 -0.019 0.000 2.299 14 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 14 M C 1.860 178.125 176.300 -0.059 0.000 1.095 14 M CA 0.637 55.917 55.300 -0.033 0.000 1.165 14 M CB -0.032 32.558 32.600 -0.016 0.000 1.349 14 M HN 0.036 nan 8.290 nan 0.000 0.446 15 I N 1.289 121.818 120.570 -0.069 0.000 2.286 15 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 15 I C 2.127 178.188 176.117 -0.093 0.000 1.115 15 I CA 1.515 62.763 61.300 -0.087 0.000 1.392 15 I CB -0.906 37.038 38.000 -0.094 0.000 1.065 15 I HN 0.367 nan 8.210 nan 0.000 0.418 16 N N 0.475 119.130 118.700 -0.074 0.000 2.216 16 N HA -0.192 4.548 4.740 -0.000 0.000 0.183 16 N C 1.635 177.108 175.510 -0.062 0.000 1.017 16 N CA 1.258 54.275 53.050 -0.055 0.000 0.861 16 N CB -0.199 38.267 38.487 -0.035 0.000 0.986 16 N HN 0.177 nan 8.380 nan 0.000 0.428 17 N N -1.195 117.459 118.700 -0.077 0.000 2.459 17 N HA -0.010 4.730 4.740 -0.000 0.000 0.181 17 N C 0.533 175.926 175.510 -0.196 0.000 1.046 17 N CA 1.078 54.067 53.050 -0.103 0.000 0.904 17 N CB 0.113 38.552 38.487 -0.080 0.000 0.964 17 N HN 0.434 nan 8.380 nan 0.000 0.444 18 S N -2.278 113.296 115.700 -0.210 0.000 2.728 18 S HA 0.292 4.761 4.470 -0.000 0.000 0.257 18 S C 0.703 175.087 174.600 -0.360 0.000 1.060 18 S CA -0.410 57.595 58.200 -0.326 0.000 1.126 18 S CB 0.514 63.610 63.200 -0.172 0.000 1.099 18 S HN 0.093 nan 8.310 nan 0.000 0.617 19 L N 0.684 121.719 121.223 -0.313 0.000 3.429 19 L HA 0.562 4.902 4.340 -0.000 0.000 0.311 19 L C 0.313 177.124 176.870 -0.098 0.000 1.274 19 L CA 0.213 54.757 54.840 -0.492 0.000 1.037 19 L CB 0.514 42.364 42.059 -0.349 0.000 1.433 19 L HN 0.272 nan 8.230 nan 0.000 0.614 20 I N -1.645 118.941 120.570 0.027 0.000 4.199 20 I HA 0.089 4.259 4.170 -0.000 0.000 0.280 20 I C 0.505 176.734 176.117 0.188 0.000 1.122 20 I CA 0.134 61.542 61.300 0.180 0.000 1.318 20 I CB 0.740 38.778 38.000 0.062 0.000 1.737 20 I HN -0.054 nan 8.210 nan 0.000 0.428 21 D N 1.605 122.058 120.400 0.088 0.000 2.369 21 D HA 0.182 4.822 4.640 -0.000 0.000 0.211 21 D C 0.382 176.723 176.300 0.068 0.000 1.077 21 D CA 0.004 54.051 54.000 0.078 0.000 0.842 21 D CB 0.495 41.316 40.800 0.036 0.000 0.947 21 D HN -0.027 nan 8.370 nan 0.000 0.509 22 L N 2.299 123.559 121.223 0.061 0.000 2.534 22 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 22 L C -2.476 174.472 176.870 0.129 0.000 1.178 22 L CA -1.277 53.577 54.840 0.023 0.000 0.907 22 L CB 0.216 42.236 42.059 -0.065 0.000 1.164 22 L HN -0.243 nan 8.230 nan 0.000 0.482 23 P HA 0.350 nan 4.420 nan 0.000 0.276 23 P C -1.370 176.008 177.300 0.130 0.000 1.235 23 P CA -0.105 63.061 63.100 0.109 0.000 0.772 23 P CB 1.089 32.827 31.700 0.063 0.000 0.871 24 A N 5.071 127.994 122.820 0.171 0.000 2.414 24 A HA 0.720 5.040 4.320 -0.000 0.000 0.306 24 A C -2.798 174.838 177.584 0.087 0.000 1.054 24 A CA -2.204 49.904 52.037 0.119 0.000 0.724 24 A CB 0.804 19.892 19.000 0.146 0.000 1.267 24 A HN 0.280 nan 8.150 nan 0.000 0.418 25 P HA 0.008 nan 4.420 nan 0.000 0.266 25 P C 1.011 178.313 177.300 0.003 0.000 1.193 25 P CA 0.593 63.653 63.100 -0.067 0.000 0.770 25 P CB 0.732 32.309 31.700 -0.204 0.000 0.836 26 S N 1.290 116.980 115.700 -0.017 0.000 2.489 26 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 26 S C 1.110 175.679 174.600 -0.052 0.000 0.995 26 S CA 0.718 58.898 58.200 -0.035 0.000 0.934 26 S CB -0.772 62.371 63.200 -0.095 0.000 0.771 26 S HN 0.563 nan 8.310 nan 0.000 0.522 27 N N 2.085 120.727 118.700 -0.097 0.000 2.203 27 N HA 0.104 4.844 4.740 -0.000 0.000 0.207 27 N C 0.518 175.886 175.510 -0.236 0.000 1.130 27 N CA -0.362 52.608 53.050 -0.133 0.000 0.861 27 N CB -0.557 37.856 38.487 -0.123 0.000 1.005 27 N HN 0.708 nan 8.380 nan 0.000 0.507 28 I N 0.650 120.997 120.570 -0.372 0.000 2.775 28 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 28 I C 0.609 176.597 176.117 -0.215 0.000 1.203 28 I CA -0.559 60.308 61.300 -0.721 0.000 1.433 28 I CB 0.405 37.734 38.000 -1.118 0.000 1.354 28 I HN 0.023 nan 8.210 nan 0.000 0.579 29 S N 4.505 120.181 115.700 -0.040 0.000 2.666 29 S HA 0.605 5.075 4.470 -0.000 0.000 0.279 29 S C 1.337 176.089 174.600 0.253 0.000 1.149 29 S CA -0.301 58.008 58.200 0.181 0.000 1.020 29 S CB 1.244 64.615 63.200 0.285 0.000 1.127 29 S HN 0.872 nan 8.310 nan 0.000 0.537 30 A N -0.449 122.412 122.820 0.068 0.000 2.024 30 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 30 A C 1.581 179.108 177.584 -0.095 0.000 1.164 30 A CA 1.157 53.124 52.037 -0.117 0.000 0.643 30 A CB -1.317 17.491 19.000 -0.319 0.000 0.806 30 A HN 0.876 nan 8.150 nan 0.000 0.451 31 W N -1.809 119.698 121.300 0.345 0.000 2.848 31 W HA -0.025 4.635 4.660 -0.000 0.000 0.241 31 W C 1.360 177.993 176.519 0.191 0.000 1.289 31 W CA -0.438 57.123 57.345 0.359 0.000 1.396 31 W CB -0.095 29.542 29.460 0.294 0.000 1.138 31 W HN 0.471 nan 8.180 nan 0.000 0.677 32 W N -0.543 120.881 121.300 0.207 0.000 3.008 32 W HA 0.089 4.748 4.660 -0.000 0.000 0.355 32 W C 0.675 177.240 176.519 0.077 0.000 1.095 32 W CA -0.098 57.335 57.345 0.148 0.000 1.738 32 W CB -0.232 29.243 29.460 0.024 0.000 1.091 32 W HN -0.089 nan 8.180 nan 0.000 0.574 33 N N -0.013 118.717 118.700 0.050 0.000 2.424 33 N HA -0.045 4.695 4.740 -0.000 0.000 0.178 33 N C 1.194 176.571 175.510 -0.221 0.000 1.060 33 N CA 0.865 53.830 53.050 -0.142 0.000 0.901 33 N CB -0.560 37.720 38.487 -0.345 0.000 0.979 33 N HN -0.080 nan 8.380 nan 0.000 0.451 34 F N 0.516 120.568 119.950 0.170 0.000 2.293 34 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 34 F C 2.437 178.248 175.800 0.018 0.000 1.086 34 F CA 0.722 58.797 58.000 0.125 0.000 1.375 34 F CB -0.972 38.158 39.000 0.216 0.000 1.045 34 F HN 0.049 nan 8.300 nan 0.000 0.516 35 G N 0.113 109.060 108.800 0.244 0.000 2.491 35 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 35 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 35 G C 1.835 176.745 174.900 0.017 0.000 1.180 35 G CA 1.523 46.674 45.100 0.084 0.000 0.774 35 G HN 0.453 nan 8.290 nan 0.000 0.562 36 S N 0.528 116.268 115.700 0.067 0.000 2.387 36 S HA 0.071 4.541 4.470 -0.000 0.000 0.226 36 S C 2.376 176.953 174.600 -0.040 0.000 1.026 36 S CA 1.002 59.221 58.200 0.033 0.000 0.972 36 S CB -0.390 62.867 63.200 0.095 0.000 0.814 36 S HN 0.294 nan 8.310 nan 0.000 0.477 37 L N 0.891 122.089 121.223 -0.041 0.000 2.012 37 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 37 L C 2.724 179.487 176.870 -0.177 0.000 1.073 37 L CA 1.268 56.065 54.840 -0.073 0.000 0.748 37 L CB -0.770 41.293 42.059 0.007 0.000 0.891 37 L HN 0.298 nan 8.230 nan 0.000 0.431 38 L N -0.302 120.813 121.223 -0.181 0.000 2.013 38 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 38 L C 2.891 179.512 176.870 -0.415 0.000 1.073 38 L CA 1.455 56.081 54.840 -0.358 0.000 0.753 38 L CB -0.647 41.228 42.059 -0.306 0.000 0.890 38 L HN 0.297 nan 8.230 nan 0.000 0.432 39 A N -0.629 122.052 122.820 -0.232 0.000 1.877 39 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 39 A C 2.259 179.717 177.584 -0.211 0.000 1.186 39 A CA 1.872 53.802 52.037 -0.177 0.000 0.620 39 A CB -0.851 18.098 19.000 -0.086 0.000 0.822 39 A HN 0.228 nan 8.150 nan 0.000 0.443 40 V N -0.855 118.943 119.914 -0.193 0.000 2.407 40 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 40 V C 2.649 178.582 176.094 -0.268 0.000 1.055 40 V CA 1.913 64.107 62.300 -0.177 0.000 1.049 40 V CB -1.200 30.547 31.823 -0.126 0.000 0.662 40 V HN 0.718 nan 8.190 nan 0.000 0.455 41 C N -0.577 118.454 119.300 -0.448 0.000 2.413 41 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 41 C C 2.658 177.297 174.990 -0.585 0.000 1.228 41 C CA 1.237 59.862 59.018 -0.654 0.000 1.731 41 C CB -1.064 25.941 27.740 -1.226 0.000 2.042 41 C HN 0.593 nan 8.230 nan 0.000 0.468 42 L N 0.569 121.416 121.223 -0.626 0.000 1.990 42 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 42 L C 2.405 179.192 176.870 -0.138 0.000 1.072 42 L CA 2.211 56.940 54.840 -0.186 0.000 0.755 42 L CB -0.723 41.276 42.059 -0.099 0.000 0.889 42 L HN 0.206 nan 8.230 nan 0.000 0.432 43 M N -1.305 118.203 119.600 -0.153 0.000 2.086 43 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 43 M C 2.243 178.495 176.300 -0.080 0.000 1.067 43 M CA 2.200 57.437 55.300 -0.105 0.000 1.116 43 M CB -2.040 30.508 32.600 -0.086 0.000 1.348 43 M HN 0.257 nan 8.290 nan 0.000 0.407 44 T N 0.639 115.142 114.554 -0.085 0.000 2.720 44 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 44 T C 1.968 176.686 174.700 0.029 0.000 1.037 44 T CA 1.143 63.227 62.100 -0.027 0.000 1.144 44 T CB -0.116 68.732 68.868 -0.032 0.000 0.864 44 T HN 0.313 nan 8.240 nan 0.000 0.444 45 Q N 0.554 120.364 119.800 0.017 0.000 2.020 45 Q HA 0.024 4.364 4.340 -0.000 0.000 0.202 45 Q C 2.529 178.595 176.000 0.110 0.000 0.982 45 Q CA 1.234 57.104 55.803 0.111 0.000 0.838 45 Q CB -0.688 28.103 28.738 0.088 0.000 0.899 45 Q HN 0.535 nan 8.270 nan 0.000 0.423 46 I N 0.661 121.199 120.570 -0.053 0.000 2.151 46 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 46 I C 2.316 178.375 176.117 -0.096 0.000 1.080 46 I CA 0.900 62.093 61.300 -0.178 0.000 1.339 46 I CB -0.425 37.396 38.000 -0.299 0.000 1.039 46 I HN 0.191 nan 8.210 nan 0.000 0.409 47 L N 0.981 122.179 121.223 -0.042 0.000 1.961 47 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 47 L C 2.795 179.656 176.870 -0.015 0.000 1.072 47 L CA 2.832 57.661 54.840 -0.019 0.000 0.749 47 L CB -1.560 40.494 42.059 -0.009 0.000 0.889 47 L HN 0.474 nan 8.230 nan 0.000 0.432 48 T N -3.078 111.493 114.554 0.028 0.000 2.803 48 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 48 T C 1.968 176.588 174.700 -0.133 0.000 1.052 48 T CA 1.049 63.160 62.100 0.019 0.000 1.136 48 T CB -1.545 67.414 68.868 0.152 0.000 0.864 48 T HN 0.434 nan 8.240 nan 0.000 0.467 49 G N 1.815 110.499 108.800 -0.192 0.000 2.433 49 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.216 49 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.216 49 G C 1.523 176.267 174.900 -0.260 0.000 1.186 49 G CA 0.819 45.657 45.100 -0.437 0.000 0.779 49 G HN 0.514 nan 8.290 nan 0.000 0.543 50 L N -0.023 121.089 121.223 -0.186 0.000 2.013 50 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 50 L C 2.975 179.830 176.870 -0.025 0.000 1.073 50 L CA 0.769 55.538 54.840 -0.118 0.000 0.753 50 L CB -0.472 41.567 42.059 -0.034 0.000 0.890 50 L HN 0.187 nan 8.230 nan 0.000 0.432 51 L N -0.649 120.565 121.223 -0.014 0.000 2.043 51 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 51 L C 2.518 179.454 176.870 0.109 0.000 1.075 51 L CA 1.444 56.313 54.840 0.049 0.000 0.752 51 L CB -0.409 41.669 42.059 0.032 0.000 0.891 51 L HN 0.309 nan 8.230 nan 0.000 0.432 52 L N -0.935 120.300 121.223 0.019 0.000 2.072 52 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 52 L C 2.815 179.770 176.870 0.143 0.000 1.079 52 L CA 1.007 55.887 54.840 0.067 0.000 0.752 52 L CB -0.762 41.240 42.059 -0.095 0.000 0.906 52 L HN 0.229 nan 8.230 nan 0.000 0.436 53 A N 0.020 122.907 122.820 0.111 0.000 2.084 53 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 53 A C 2.232 179.965 177.584 0.248 0.000 1.161 53 A CA 1.557 53.767 52.037 0.288 0.000 0.653 53 A CB -0.521 18.677 19.000 0.331 0.000 0.802 53 A HN 0.422 nan 8.150 nan 0.000 0.457 54 M N -1.665 117.998 119.600 0.105 0.000 2.476 54 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 54 M C 0.829 176.942 176.300 -0.312 0.000 1.079 54 M CA 1.187 56.425 55.300 -0.103 0.000 1.104 54 M CB -0.305 32.144 32.600 -0.252 0.000 1.409 54 M HN 0.580 nan 8.290 nan 0.000 0.467 55 H N -3.036 116.114 119.070 0.134 0.000 2.923 55 H HA 0.196 4.752 4.556 -0.000 0.000 0.268 55 H C -0.469 174.930 175.328 0.119 0.000 1.148 55 H CA -0.410 55.714 56.048 0.127 0.000 1.146 55 H CB 0.352 30.217 29.762 0.172 0.000 1.607 55 H HN 0.177 nan 8.280 nan 0.000 0.566 56 Y N 1.110 121.425 120.300 0.025 0.000 2.334 56 Y HA 0.463 5.013 4.550 -0.000 0.000 0.325 56 Y C -0.175 175.602 175.900 -0.204 0.000 1.308 56 Y CA -0.353 57.683 58.100 -0.107 0.000 1.389 56 Y CB 1.295 39.627 38.460 -0.215 0.000 1.328 56 Y HN -0.110 nan 8.280 nan 0.000 0.532 57 T N 3.665 117.526 114.554 -1.154 0.000 3.187 57 T HA 0.449 4.799 4.350 -0.000 0.000 0.328 57 T C -1.007 173.020 174.700 -1.121 0.000 0.951 57 T CA -0.417 61.181 62.100 -0.836 0.000 1.049 57 T CB 0.347 68.924 68.868 -0.486 0.000 1.015 57 T HN 0.795 nan 8.240 nan 0.000 0.461 58 A N 3.348 125.678 122.820 -0.817 0.000 2.899 58 A HA 0.495 4.815 4.320 -0.000 0.000 0.287 58 A C 0.102 177.469 177.584 -0.361 0.000 1.715 58 A CA 0.107 51.862 52.037 -0.469 0.000 1.393 58 A CB -0.614 18.327 19.000 -0.098 0.000 1.070 58 A HN 0.781 nan 8.150 nan 0.000 0.587 59 D N 0.529 120.663 120.400 -0.443 0.000 2.871 59 D HA 0.270 4.910 4.640 -0.000 0.000 0.209 59 D C 1.295 177.332 176.300 -0.438 0.000 1.292 59 D CA 0.302 54.082 54.000 -0.366 0.000 0.869 59 D CB 1.089 41.728 40.800 -0.268 0.000 1.663 59 D HN 0.260 nan 8.370 nan 0.000 0.557 60 T N 0.152 114.401 114.554 -0.508 0.000 2.685 60 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 60 T C 1.860 176.430 174.700 -0.218 0.000 1.034 60 T CA 1.860 63.628 62.100 -0.553 0.000 1.149 60 T CB -0.550 68.155 68.868 -0.272 0.000 0.860 60 T HN 0.368 nan 8.240 nan 0.000 0.449 61 S N 0.665 116.273 115.700 -0.153 0.000 2.515 61 S HA 0.211 4.681 4.470 -0.000 0.000 0.231 61 S C 1.697 176.253 174.600 -0.073 0.000 0.987 61 S CA 0.384 58.537 58.200 -0.078 0.000 0.936 61 S CB -0.469 62.688 63.200 -0.073 0.000 0.766 61 S HN 0.609 nan 8.310 nan 0.000 0.528 62 L N -0.693 120.450 121.223 -0.133 0.000 2.902 62 L HA 0.447 4.787 4.340 -0.000 0.000 0.254 62 L C 2.606 179.386 176.870 -0.149 0.000 1.115 62 L CA 0.508 55.272 54.840 -0.127 0.000 0.947 62 L CB -0.430 41.520 42.059 -0.182 0.000 1.369 62 L HN 0.295 nan 8.230 nan 0.000 0.538 63 A N 1.068 123.753 122.820 -0.224 0.000 1.859 63 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 63 A C 2.060 179.695 177.584 0.084 0.000 1.209 63 A CA 2.171 54.075 52.037 -0.220 0.000 0.639 63 A CB -0.995 17.904 19.000 -0.168 0.000 0.835 63 A HN 0.366 nan 8.150 nan 0.000 0.450 64 F N 1.915 121.910 119.950 0.075 0.000 2.065 64 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 64 F C 2.840 178.688 175.800 0.080 0.000 1.112 64 F CA 2.614 60.685 58.000 0.118 0.000 1.212 64 F CB -0.283 38.799 39.000 0.136 0.000 0.975 64 F HN 0.330 nan 8.300 nan 0.000 0.476 65 S N -0.453 115.427 115.700 0.300 0.000 2.402 65 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 65 S C 2.176 176.825 174.600 0.081 0.000 1.021 65 S CA 0.994 59.303 58.200 0.181 0.000 0.974 65 S CB -1.223 62.076 63.200 0.165 0.000 0.800 65 S HN 0.581 nan 8.310 nan 0.000 0.484 66 S N 2.073 117.787 115.700 0.023 0.000 2.382 66 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 66 S C 1.861 176.533 174.600 0.120 0.000 1.027 66 S CA 1.064 59.275 58.200 0.019 0.000 0.991 66 S CB -1.067 62.056 63.200 -0.127 0.000 0.823 66 S HN 0.383 nan 8.310 nan 0.000 0.469 67 V N 2.761 122.726 119.914 0.084 0.000 2.343 67 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 67 V C 3.199 179.296 176.094 0.005 0.000 1.051 67 V CA 1.592 63.931 62.300 0.064 0.000 1.036 67 V CB -1.673 30.144 31.823 -0.010 0.000 0.654 67 V HN 0.672 nan 8.190 nan 0.000 0.451 68 A N -0.096 122.692 122.820 -0.054 0.000 1.883 68 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 68 A C 2.294 179.911 177.584 0.055 0.000 1.186 68 A CA 2.092 54.116 52.037 -0.022 0.000 0.624 68 A CB -0.953 18.045 19.000 -0.004 0.000 0.822 68 A HN 0.740 nan 8.150 nan 0.000 0.444 69 H N -0.012 119.061 119.070 0.005 0.000 2.353 69 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 69 H C 1.929 177.251 175.328 -0.009 0.000 1.090 69 H CA 2.140 58.194 56.048 0.010 0.000 1.327 69 H CB -0.570 29.202 29.762 0.016 0.000 1.383 69 H HN 0.382 nan 8.280 nan 0.000 0.508 70 T N 0.539 115.124 114.554 0.051 0.000 2.665 70 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 70 T C 2.454 177.071 174.700 -0.138 0.000 1.035 70 T CA 1.723 63.774 62.100 -0.081 0.000 1.151 70 T CB -0.664 68.228 68.868 0.041 0.000 0.862 70 T HN 0.504 nan 8.240 nan 0.000 0.438 71 C N 0.811 120.093 119.300 -0.030 0.000 2.457 71 C HA 0.081 4.541 4.460 -0.000 0.000 0.278 71 C C 2.813 177.829 174.990 0.043 0.000 1.309 71 C CA 0.300 59.351 59.018 0.055 0.000 1.735 71 C CB -0.913 26.887 27.740 0.100 0.000 1.992 71 C HN 0.526 nan 8.230 nan 0.000 0.493 72 R N 0.618 121.096 120.500 -0.037 0.000 2.173 72 R HA 0.063 4.403 4.340 -0.000 0.000 0.208 72 R C 1.559 177.785 176.300 -0.124 0.000 1.035 72 R CA 0.789 56.857 56.100 -0.053 0.000 1.004 72 R CB -0.046 30.241 30.300 -0.022 0.000 0.917 72 R HN 0.581 nan 8.270 nan 0.000 0.462 73 N N -0.347 118.182 118.700 -0.285 0.000 2.564 73 N HA 0.045 4.785 4.740 -0.000 0.000 0.202 73 N C 0.021 175.346 175.510 -0.308 0.000 1.052 73 N CA 0.258 53.115 53.050 -0.321 0.000 0.872 73 N CB 0.568 38.783 38.487 -0.452 0.000 1.303 73 N HN -0.141 nan 8.380 nan 0.000 0.440 74 V N 4.313 123.970 119.914 -0.428 0.000 2.485 74 V HA -0.013 4.107 4.120 -0.000 0.000 0.287 74 V C 0.699 176.664 176.094 -0.216 0.000 1.022 74 V CA -0.163 61.935 62.300 -0.337 0.000 1.067 74 V CB 0.311 31.788 31.823 -0.575 0.000 0.967 74 V HN 0.195 nan 8.190 nan 0.000 0.479 75 Q N 4.653 124.357 119.800 -0.159 0.000 2.320 75 Q HA -0.065 4.275 4.340 -0.000 0.000 0.311 75 Q C 0.348 176.231 176.000 -0.195 0.000 1.083 75 Q CA 0.546 56.227 55.803 -0.203 0.000 1.001 75 Q CB -0.186 28.500 28.738 -0.087 0.000 1.074 75 Q HN 0.860 nan 8.270 nan 0.000 0.379 76 Y N 0.028 120.276 120.300 -0.086 0.000 4.851 76 Y HA -0.342 4.208 4.550 -0.000 0.000 0.235 76 Y C 1.611 177.223 175.900 -0.480 0.000 0.998 76 Y CA 0.442 58.306 58.100 -0.394 0.000 1.980 76 Y CB -1.733 36.540 38.460 -0.312 0.000 1.561 76 Y HN 0.853 nan 8.280 nan 0.000 0.585 77 G N 0.792 109.471 108.800 -0.202 0.000 2.442 77 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 77 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 77 G C 1.312 176.142 174.900 -0.118 0.000 1.141 77 G CA 1.109 46.111 45.100 -0.164 0.000 0.763 77 G HN 0.794 nan 8.290 nan 0.000 0.554 78 W N 0.724 122.006 121.300 -0.032 0.000 2.358 78 W HA -0.020 4.640 4.660 -0.000 0.000 0.303 78 W C 1.807 178.347 176.519 0.036 0.000 1.208 78 W CA 0.854 58.199 57.345 0.000 0.000 1.274 78 W CB -1.290 28.162 29.460 -0.012 0.000 1.138 78 W HN 0.200 nan 8.180 nan 0.000 0.515 79 L N 1.837 122.344 121.223 -1.193 0.000 2.017 79 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 79 L C 2.571 179.211 176.870 -0.384 0.000 1.073 79 L CA 1.911 56.120 54.840 -1.050 0.000 0.745 79 L CB -1.088 40.156 42.059 -1.358 0.000 0.894 79 L HN -0.066 nan 8.230 nan 0.000 0.432 80 I N -0.703 119.691 120.570 -0.293 0.000 2.163 80 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 80 I C 2.718 178.835 176.117 0.000 0.000 1.085 80 I CA 1.180 62.413 61.300 -0.113 0.000 1.347 80 I CB -0.530 37.418 38.000 -0.087 0.000 1.044 80 I HN 0.333 nan 8.210 nan 0.000 0.408 81 R N 1.577 122.084 120.500 0.012 0.000 2.083 81 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 81 R C 1.805 178.199 176.300 0.157 0.000 1.137 81 R CA 1.934 58.094 56.100 0.100 0.000 0.951 81 R CB -0.902 29.453 30.300 0.092 0.000 0.851 81 R HN 0.526 nan 8.270 nan 0.000 0.434 82 N N 0.204 118.980 118.700 0.126 0.000 2.069 82 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 82 N C 2.030 177.635 175.510 0.159 0.000 1.031 82 N CA 1.401 54.545 53.050 0.156 0.000 0.852 82 N CB -0.187 38.390 38.487 0.151 0.000 1.018 82 N HN 0.146 nan 8.380 nan 0.000 0.423 83 L N 0.000 121.276 121.223 0.087 0.000 2.127 83 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 83 L C 2.394 179.463 176.870 0.332 0.000 1.089 83 L CA 1.125 56.060 54.840 0.157 0.000 0.757 83 L CB -0.460 41.632 42.059 0.055 0.000 0.899 83 L HN 0.282 nan 8.230 nan 0.000 0.434 84 H N -0.281 118.887 119.070 0.163 0.000 2.363 84 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 84 H C 2.140 177.595 175.328 0.211 0.000 1.074 84 H CA 1.292 57.440 56.048 0.167 0.000 1.354 84 H CB 0.132 29.962 29.762 0.114 0.000 1.397 84 H HN 0.261 nan 8.280 nan 0.000 0.516 85 A N 0.296 123.270 122.820 0.257 0.000 1.873 85 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 85 A C 2.138 179.891 177.584 0.282 0.000 1.186 85 A CA 1.872 54.044 52.037 0.225 0.000 0.616 85 A CB -0.524 18.619 19.000 0.238 0.000 0.823 85 A HN 0.583 nan 8.150 nan 0.000 0.442 86 N N -0.210 118.723 118.700 0.389 0.000 2.354 86 N HA 0.038 4.778 4.740 -0.000 0.000 0.179 86 N C 1.720 177.602 175.510 0.621 0.000 1.021 86 N CA 0.916 54.315 53.050 0.581 0.000 0.887 86 N CB -0.253 38.627 38.487 0.656 0.000 0.974 86 N HN 0.460 nan 8.380 nan 0.000 0.437 87 G N 0.691 109.760 108.800 0.448 0.000 2.421 87 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 87 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 87 G C 1.624 176.599 174.900 0.126 0.000 1.171 87 G CA 0.903 46.044 45.100 0.069 0.000 0.775 87 G HN 0.372 nan 8.290 nan 0.000 0.543 88 A N 0.843 123.736 122.820 0.123 0.000 1.903 88 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 88 A C 2.726 180.428 177.584 0.196 0.000 1.191 88 A CA 2.615 54.709 52.037 0.096 0.000 0.638 88 A CB -0.854 18.158 19.000 0.021 0.000 0.823 88 A HN 0.345 nan 8.150 nan 0.000 0.451 89 S N -1.091 114.800 115.700 0.318 0.000 2.348 89 S HA -0.092 4.378 4.470 -0.000 0.000 0.221 89 S C 1.558 176.387 174.600 0.381 0.000 1.033 89 S CA 1.475 59.962 58.200 0.477 0.000 1.010 89 S CB -0.542 63.074 63.200 0.693 0.000 0.891 89 S HN 0.521 nan 8.310 nan 0.000 0.442 90 F N 0.530 120.588 119.950 0.180 0.000 2.408 90 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 90 F C 1.793 177.609 175.800 0.027 0.000 1.090 90 F CA 0.311 58.336 58.000 0.042 0.000 1.427 90 F CB -0.415 38.404 39.000 -0.302 0.000 1.070 90 F HN 0.161 nan 8.300 nan 0.000 0.549 91 F N -0.664 119.282 119.950 -0.007 0.000 2.128 91 F HA -0.124 4.403 4.527 -0.000 0.000 0.295 91 F C 2.001 177.609 175.800 -0.321 0.000 1.100 91 F CA 1.257 59.139 58.000 -0.196 0.000 1.260 91 F CB -0.872 37.947 39.000 -0.301 0.000 1.009 91 F HN -0.118 nan 8.300 nan 0.000 0.476 92 F N -0.063 119.800 119.950 -0.144 0.000 2.206 92 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 92 F C 2.342 177.993 175.800 -0.248 0.000 1.090 92 F CA 1.066 58.761 58.000 -0.507 0.000 1.323 92 F CB -0.780 37.719 39.000 -0.835 0.000 1.028 92 F HN -0.116 nan 8.300 nan 0.000 0.492 93 I N -0.860 119.885 120.570 0.293 0.000 2.076 93 I HA -0.391 3.779 4.170 -0.000 0.000 0.237 93 I C 2.468 178.661 176.117 0.126 0.000 1.059 93 I CA 1.382 62.860 61.300 0.296 0.000 1.317 93 I CB -0.776 37.250 38.000 0.043 0.000 1.037 93 I HN 0.184 nan 8.210 nan 0.000 0.398 94 C N 0.487 119.834 119.300 0.078 0.000 2.398 94 C HA -0.212 4.248 4.460 -0.000 0.000 0.276 94 C C 2.786 177.761 174.990 -0.026 0.000 1.222 94 C CA 0.771 59.815 59.018 0.043 0.000 1.746 94 C CB -0.853 26.980 27.740 0.154 0.000 2.039 94 C HN 0.496 nan 8.230 nan 0.000 0.470 95 I N -0.183 120.345 120.570 -0.071 0.000 2.286 95 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 95 I C 2.192 178.311 176.117 0.004 0.000 1.115 95 I CA 1.765 62.999 61.300 -0.110 0.000 1.392 95 I CB -0.213 37.586 38.000 -0.335 0.000 1.065 95 I HN 0.191 nan 8.210 nan 0.000 0.418 96 F N 0.868 120.829 119.950 0.019 0.000 2.102 96 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 96 F C 2.293 178.071 175.800 -0.036 0.000 1.105 96 F CA 1.425 59.429 58.000 0.007 0.000 1.239 96 F CB -1.121 37.918 39.000 0.065 0.000 0.991 96 F HN 0.011 nan 8.300 nan 0.000 0.474 97 L N -1.209 120.059 121.223 0.074 0.000 2.083 97 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 97 L C 2.470 179.335 176.870 -0.008 0.000 1.083 97 L CA 1.570 56.354 54.840 -0.092 0.000 0.752 97 L CB -0.942 40.771 42.059 -0.577 0.000 0.899 97 L HN 0.167 nan 8.230 nan 0.000 0.433 98 H N 0.695 119.714 119.070 -0.085 0.000 2.289 98 H HA -0.192 4.364 4.556 -0.000 0.000 0.296 98 H C 2.204 177.578 175.328 0.076 0.000 1.091 98 H CA 2.115 58.206 56.048 0.070 0.000 1.274 98 H CB -0.089 29.721 29.762 0.081 0.000 1.364 98 H HN 0.161 nan 8.280 nan 0.000 0.490 99 I N -0.157 120.491 120.570 0.129 0.000 2.208 99 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 99 I C 2.755 178.954 176.117 0.136 0.000 1.097 99 I CA 1.214 62.560 61.300 0.078 0.000 1.363 99 I CB -0.863 37.175 38.000 0.063 0.000 1.051 99 I HN 0.481 nan 8.210 nan 0.000 0.413 100 G N 1.176 110.031 108.800 0.091 0.000 2.545 100 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 100 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 100 G C 1.760 176.687 174.900 0.045 0.000 1.218 100 G CA 0.890 46.040 45.100 0.084 0.000 0.787 100 G HN 0.197 nan 8.290 nan 0.000 0.571 101 R N 1.388 121.861 120.500 -0.046 0.000 2.133 101 R HA -0.150 4.190 4.340 -0.000 0.000 0.245 101 R C 2.671 178.970 176.300 -0.002 0.000 1.137 101 R CA 2.581 58.643 56.100 -0.063 0.000 0.947 101 R CB -1.531 28.742 30.300 -0.046 0.000 0.865 101 R HN 0.320 nan 8.270 nan 0.000 0.437 102 G N 1.428 110.236 108.800 0.014 0.000 2.476 102 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 102 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 102 G C 1.560 176.525 174.900 0.108 0.000 1.164 102 G CA 0.987 46.163 45.100 0.128 0.000 0.768 102 G HN 0.398 nan 8.290 nan 0.000 0.560 103 L N -0.856 120.473 121.223 0.177 0.000 2.027 103 L HA 0.055 4.395 4.340 -0.000 0.000 0.206 103 L C 2.517 179.360 176.870 -0.045 0.000 1.074 103 L CA 1.756 56.651 54.840 0.093 0.000 0.745 103 L CB -0.808 41.320 42.059 0.116 0.000 0.898 103 L HN 0.329 nan 8.230 nan 0.000 0.433 104 Y N -0.880 119.184 120.300 -0.394 0.000 2.181 104 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 104 Y C 1.446 176.908 175.900 -0.730 0.000 1.146 104 Y CA 1.912 59.476 58.100 -0.893 0.000 1.164 104 Y CB -0.218 37.327 38.460 -1.525 0.000 0.982 104 Y HN 0.297 nan 8.280 nan 0.000 0.515 105 Y N -0.203 119.998 120.300 -0.165 0.000 2.532 105 Y HA 0.293 4.843 4.550 -0.000 0.000 0.283 105 Y C 1.530 177.234 175.900 -0.327 0.000 1.181 105 Y CA 0.009 58.005 58.100 -0.173 0.000 1.256 105 Y CB 0.131 38.613 38.460 0.036 0.000 1.112 105 Y HN 0.179 nan 8.280 nan 0.000 0.521 106 G N 0.130 108.704 108.800 -0.377 0.000 2.305 106 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.287 106 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.287 106 G C 0.969 175.216 174.900 -1.088 0.000 1.036 106 G CA 0.731 45.215 45.100 -1.028 0.000 0.887 106 G HN 0.429 nan 8.290 nan 0.000 0.505 107 S N -0.806 114.473 115.700 -0.702 0.000 2.453 107 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 107 S C 1.915 176.170 174.600 -0.576 0.000 1.005 107 S CA 1.468 59.343 58.200 -0.540 0.000 0.949 107 S CB -0.330 62.770 63.200 -0.168 0.000 0.774 107 S HN 0.931 nan 8.310 nan 0.000 0.510 108 Y N 0.994 120.890 120.300 -0.673 0.000 2.569 108 Y HA 0.124 4.674 4.550 -0.000 0.000 0.293 108 Y C 1.484 177.027 175.900 -0.595 0.000 1.144 108 Y CA 0.180 57.691 58.100 -0.983 0.000 1.321 108 Y CB -1.018 36.260 38.460 -1.970 0.000 0.982 108 Y HN 0.124 nan 8.280 nan 0.000 0.558 109 L N -0.521 120.219 121.223 -0.805 0.000 2.456 109 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 109 L C 0.167 176.930 176.870 -0.179 0.000 1.148 109 L CA 0.520 55.041 54.840 -0.532 0.000 0.825 109 L CB -0.426 41.218 42.059 -0.692 0.000 0.937 109 L HN 0.258 nan 8.230 nan 0.000 0.450 110 Y N 0.776 120.963 120.300 -0.190 0.000 2.724 110 Y HA 0.128 4.678 4.550 -0.000 0.000 0.332 110 Y C 1.417 177.300 175.900 -0.029 0.000 1.276 110 Y CA -1.180 56.873 58.100 -0.080 0.000 1.597 110 Y CB -0.464 37.977 38.460 -0.033 0.000 1.584 110 Y HN 0.008 nan 8.280 nan 0.000 0.478 111 K N 0.723 121.177 120.400 0.089 0.000 2.052 111 K HA -0.295 4.025 4.320 -0.000 0.000 0.215 111 K C 1.352 177.990 176.600 0.063 0.000 1.053 111 K CA 2.408 58.736 56.287 0.069 0.000 0.934 111 K CB 0.167 32.673 32.500 0.010 0.000 0.717 111 K HN 0.509 nan 8.250 nan 0.000 0.450 112 E N -0.176 119.943 120.200 -0.134 0.000 2.077 112 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 112 E C 2.063 178.502 176.600 -0.268 0.000 0.989 112 E CA 1.640 57.751 56.400 -0.482 0.000 0.800 112 E CB -0.204 28.662 29.700 -1.389 0.000 0.746 112 E HN 0.270 nan 8.360 nan 0.000 0.452 113 T N 0.491 115.010 114.554 -0.059 0.000 2.708 113 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 113 T C 1.298 176.166 174.700 0.281 0.000 1.037 113 T CA 1.132 63.274 62.100 0.070 0.000 1.146 113 T CB -0.405 68.479 68.868 0.026 0.000 0.865 113 T HN 0.392 nan 8.240 nan 0.000 0.435 114 W N 2.666 124.028 121.300 0.103 0.000 2.353 114 W HA -0.192 4.468 4.660 -0.000 0.000 0.319 114 W C 1.924 178.521 176.519 0.129 0.000 1.207 114 W CA 1.178 58.601 57.345 0.129 0.000 1.291 114 W CB -0.524 28.991 29.460 0.090 0.000 1.159 114 W HN 0.210 nan 8.180 nan 0.000 0.478 115 N N 0.197 119.079 118.700 0.304 0.000 2.061 115 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 115 N C 1.768 177.391 175.510 0.188 0.000 1.030 115 N CA 3.202 56.432 53.050 0.301 0.000 0.856 115 N CB -1.240 37.454 38.487 0.344 0.000 1.023 115 N HN 0.311 nan 8.380 nan 0.000 0.424 116 T N -2.233 112.422 114.554 0.168 0.000 2.915 116 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 116 T C 2.059 176.774 174.700 0.025 0.000 1.071 116 T CA 1.296 63.495 62.100 0.164 0.000 1.132 116 T CB -0.771 68.269 68.868 0.288 0.000 0.878 116 T HN 0.218 nan 8.240 nan 0.000 0.479 117 G N 1.375 110.181 108.800 0.010 0.000 2.418 117 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 117 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 117 G C 1.627 176.327 174.900 -0.333 0.000 1.158 117 G CA 0.995 45.957 45.100 -0.229 0.000 0.771 117 G HN 0.510 nan 8.290 nan 0.000 0.545 118 V N 1.677 121.337 119.914 -0.423 0.000 2.490 118 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 118 V C 2.756 178.694 176.094 -0.260 0.000 1.061 118 V CA 0.973 62.962 62.300 -0.519 0.000 1.064 118 V CB -0.391 30.823 31.823 -1.013 0.000 0.670 118 V HN 0.281 nan 8.190 nan 0.000 0.461 119 I N -0.379 120.142 120.570 -0.081 0.000 2.315 119 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 119 I C 2.371 178.444 176.117 -0.073 0.000 1.117 119 I CA 1.591 62.900 61.300 0.015 0.000 1.404 119 I CB -0.958 37.094 38.000 0.085 0.000 1.071 119 I HN 0.298 nan 8.210 nan 0.000 0.419 120 L N 0.054 121.191 121.223 -0.143 0.000 1.989 120 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 120 L C 2.637 179.370 176.870 -0.228 0.000 1.071 120 L CA 1.147 55.871 54.840 -0.195 0.000 0.749 120 L CB -0.691 41.205 42.059 -0.272 0.000 0.890 120 L HN 0.197 nan 8.230 nan 0.000 0.431 121 L N -0.255 120.820 121.223 -0.246 0.000 1.990 121 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 121 L C 2.360 179.132 176.870 -0.163 0.000 1.072 121 L CA 1.849 56.542 54.840 -0.245 0.000 0.755 121 L CB -0.523 41.413 42.059 -0.205 0.000 0.889 121 L HN 0.115 nan 8.230 nan 0.000 0.432 122 L N -1.176 119.985 121.223 -0.104 0.000 2.042 122 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 122 L C 2.360 179.215 176.870 -0.024 0.000 1.076 122 L CA 1.966 56.789 54.840 -0.028 0.000 0.749 122 L CB -0.947 41.121 42.059 0.016 0.000 0.893 122 L HN 0.356 nan 8.230 nan 0.000 0.432 123 T N -0.059 114.457 114.554 -0.063 0.000 2.777 123 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 123 T C 1.785 176.412 174.700 -0.122 0.000 1.040 123 T CA 1.101 63.164 62.100 -0.062 0.000 1.141 123 T CB -0.233 68.591 68.868 -0.073 0.000 0.868 123 T HN 0.127 nan 8.240 nan 0.000 0.444 124 L N 1.127 122.200 121.223 -0.250 0.000 2.012 124 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 124 L C 2.245 178.988 176.870 -0.213 0.000 1.073 124 L CA 1.779 56.351 54.840 -0.446 0.000 0.748 124 L CB -0.792 40.784 42.059 -0.804 0.000 0.891 124 L HN 0.258 nan 8.230 nan 0.000 0.431 125 M N -0.863 118.722 119.600 -0.025 0.000 2.065 125 M HA -0.244 4.235 4.480 -0.000 0.000 0.259 125 M C 2.325 178.829 176.300 0.340 0.000 1.071 125 M CA 2.192 57.682 55.300 0.316 0.000 1.109 125 M CB -0.728 32.017 32.600 0.242 0.000 1.313 125 M HN 0.471 nan 8.290 nan 0.000 0.408 126 A N -0.083 122.858 122.820 0.201 0.000 1.908 126 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 126 A C 2.163 179.898 177.584 0.251 0.000 1.181 126 A CA 2.416 54.608 52.037 0.257 0.000 0.627 126 A CB -1.279 17.816 19.000 0.157 0.000 0.818 126 A HN 0.528 nan 8.150 nan 0.000 0.445 127 T N 0.461 115.089 114.554 0.124 0.000 2.622 127 T HA -0.103 4.246 4.350 -0.000 0.000 0.266 127 T C 2.213 177.050 174.700 0.228 0.000 1.047 127 T CA 1.947 64.109 62.100 0.104 0.000 1.159 127 T CB -0.603 68.225 68.868 -0.067 0.000 0.863 127 T HN 0.646 nan 8.240 nan 0.000 0.422 128 A N 0.896 123.826 122.820 0.184 0.000 2.024 128 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 128 A C 1.965 179.729 177.584 0.299 0.000 1.164 128 A CA 1.360 53.516 52.037 0.198 0.000 0.643 128 A CB -0.837 18.249 19.000 0.143 0.000 0.806 128 A HN 0.508 nan 8.150 nan 0.000 0.451 129 F N 1.400 121.513 119.950 0.272 0.000 2.053 129 F HA -0.129 4.398 4.527 -0.000 0.000 0.292 129 F C 2.321 178.256 175.800 0.225 0.000 1.125 129 F CA 2.140 60.332 58.000 0.320 0.000 1.193 129 F CB -0.987 38.213 39.000 0.334 0.000 0.996 129 F HN 0.126 nan 8.300 nan 0.000 0.470 130 V N 0.259 119.887 119.914 -0.477 0.000 2.380 130 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 130 V C 2.433 178.356 176.094 -0.286 0.000 1.063 130 V CA 2.021 63.937 62.300 -0.640 0.000 1.055 130 V CB -2.225 29.259 31.823 -0.565 0.000 0.657 130 V HN 0.491 nan 8.190 nan 0.000 0.455 131 G N -1.023 107.581 108.800 -0.327 0.000 2.446 131 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 131 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 131 G C 1.524 176.292 174.900 -0.219 0.000 1.168 131 G CA 1.168 45.760 45.100 -0.848 0.000 0.771 131 G HN 0.641 nan 8.290 nan 0.000 0.551 132 Y N 1.355 121.579 120.300 -0.128 0.000 2.403 132 Y HA -0.043 4.507 4.550 -0.000 0.000 0.291 132 Y C 2.596 178.522 175.900 0.043 0.000 1.143 132 Y CA 0.749 58.845 58.100 -0.007 0.000 1.257 132 Y CB -0.052 38.446 38.460 0.063 0.000 0.984 132 Y HN 0.050 nan 8.280 nan 0.000 0.550 133 V N 0.325 120.255 119.914 0.027 0.000 3.217 133 V HA -0.233 3.887 4.120 -0.000 0.000 0.264 133 V C 2.185 178.431 176.094 0.252 0.000 1.135 133 V CA 1.114 63.468 62.300 0.091 0.000 1.142 133 V CB -0.634 31.327 31.823 0.231 0.000 0.754 133 V HN 0.403 nan 8.190 nan 0.000 0.484 134 L N 0.095 121.394 121.223 0.126 0.000 2.156 134 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 134 L C -0.257 176.770 176.870 0.261 0.000 1.095 134 L CA 1.267 56.198 54.840 0.152 0.000 0.770 134 L CB -1.591 40.355 42.059 -0.189 0.000 0.914 134 L HN 0.375 nan 8.230 nan 0.000 0.439 135 P HA -0.173 nan 4.420 nan 0.000 0.233 135 P C 0.133 177.670 177.300 0.394 0.000 1.167 135 P CA 0.499 63.707 63.100 0.180 0.000 0.770 135 P CB 0.013 31.706 31.700 -0.012 0.000 0.837 136 W N -0.044 121.306 121.300 0.084 0.000 5.721 136 W HA -0.153 4.507 4.660 -0.000 0.000 0.406 136 W C -0.051 176.581 176.519 0.188 0.000 1.576 136 W CA 0.178 57.596 57.345 0.120 0.000 0.977 136 W CB -1.341 28.204 29.460 0.142 0.000 2.771 136 W HN -0.052 nan 8.180 nan 0.000 1.435 137 G N 0.638 109.508 108.800 0.115 0.000 2.568 137 G HA2 0.237 4.197 3.960 -0.000 0.000 0.293 137 G HA3 0.237 4.197 3.960 -0.000 0.000 0.293 137 G C 0.551 175.406 174.900 -0.074 0.000 1.347 137 G CA -0.012 45.153 45.100 0.108 0.000 1.039 137 G HN 0.179 nan 8.290 nan 0.000 0.523 138 Q N -0.953 118.855 119.800 0.013 0.000 2.061 138 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 138 Q C 2.764 178.884 176.000 0.200 0.000 0.984 138 Q CA 1.334 57.205 55.803 0.114 0.000 0.846 138 Q CB -0.285 28.554 28.738 0.169 0.000 0.902 138 Q HN 0.438 nan 8.270 nan 0.000 0.421 139 M N 0.103 119.779 119.600 0.127 0.000 2.086 139 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 139 M C 2.264 178.569 176.300 0.009 0.000 1.067 139 M CA 1.261 56.650 55.300 0.149 0.000 1.116 139 M CB -1.416 31.308 32.600 0.207 0.000 1.348 139 M HN 0.021 nan 8.290 nan 0.000 0.407 140 S N 0.736 116.274 115.700 -0.270 0.000 2.369 140 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 140 S C 1.810 176.261 174.600 -0.248 0.000 1.043 140 S CA 1.727 59.736 58.200 -0.318 0.000 1.074 140 S CB -0.794 62.244 63.200 -0.271 0.000 0.962 140 S HN 0.425 nan 8.310 nan 0.000 0.433 141 F N 0.723 120.295 119.950 -0.630 0.000 2.069 141 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 141 F C 1.955 177.355 175.800 -0.667 0.000 1.113 141 F CA 1.601 59.034 58.000 -0.946 0.000 1.214 141 F CB -0.452 37.781 39.000 -1.278 0.000 0.978 141 F HN 0.239 nan 8.300 nan 0.000 0.474 142 W N 0.110 121.449 121.300 0.065 0.000 2.467 142 W HA 0.059 4.719 4.660 -0.000 0.000 0.275 142 W C 2.583 179.143 176.519 0.069 0.000 1.239 142 W CA 0.927 58.315 57.345 0.071 0.000 1.266 142 W CB -1.130 28.402 29.460 0.121 0.000 1.112 142 W HN 0.117 nan 8.180 nan 0.000 0.576 143 G N 0.522 109.480 108.800 0.263 0.000 2.414 143 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 143 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 143 G C 1.707 176.859 174.900 0.419 0.000 1.188 143 G CA 1.506 46.814 45.100 0.347 0.000 0.783 143 G HN 0.270 nan 8.290 nan 0.000 0.537 144 A N 0.481 123.521 122.820 0.366 0.000 1.873 144 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 144 A C 2.535 180.310 177.584 0.319 0.000 1.193 144 A CA 2.813 55.125 52.037 0.458 0.000 0.629 144 A CB -1.292 17.724 19.000 0.026 0.000 0.826 144 A HN 0.322 nan 8.150 nan 0.000 0.447 145 T N -0.415 114.107 114.554 -0.053 0.000 2.665 145 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 145 T C 1.873 176.765 174.700 0.320 0.000 1.035 145 T CA 1.813 63.931 62.100 0.030 0.000 1.151 145 T CB -0.524 68.264 68.868 -0.133 0.000 0.862 145 T HN 0.189 nan 8.240 nan 0.000 0.438 146 V N 0.940 121.021 119.914 0.278 0.000 2.283 146 V HA -0.060 4.060 4.120 -0.000 0.000 0.243 146 V C 2.404 178.597 176.094 0.164 0.000 1.039 146 V CA 1.300 63.738 62.300 0.230 0.000 1.016 146 V CB -0.570 31.370 31.823 0.195 0.000 0.650 146 V HN 0.444 nan 8.190 nan 0.000 0.449 147 I N 1.058 121.694 120.570 0.109 0.000 2.142 147 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 147 I C 2.799 179.000 176.117 0.140 0.000 1.078 147 I CA 2.136 63.388 61.300 -0.081 0.000 1.343 147 I CB -0.795 36.816 38.000 -0.649 0.000 1.046 147 I HN 0.509 nan 8.210 nan 0.000 0.405 148 T N -1.792 112.993 114.554 0.385 0.000 2.720 148 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 148 T C 1.562 176.471 174.700 0.347 0.000 1.037 148 T CA 1.930 64.311 62.100 0.470 0.000 1.144 148 T CB -1.005 68.204 68.868 0.569 0.000 0.864 148 T HN 0.367 nan 8.240 nan 0.000 0.444 149 N N 0.774 119.651 118.700 0.294 0.000 2.348 149 N HA 0.050 4.790 4.740 -0.000 0.000 0.185 149 N C 1.730 177.278 175.510 0.064 0.000 1.019 149 N CA 0.473 53.629 53.050 0.177 0.000 0.880 149 N CB -0.463 38.178 38.487 0.256 0.000 0.965 149 N HN 0.367 nan 8.380 nan 0.000 0.437 150 L N -0.406 120.821 121.223 0.007 0.000 2.129 150 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 150 L C 1.304 177.953 176.870 -0.368 0.000 1.087 150 L CA 1.167 55.873 54.840 -0.224 0.000 0.757 150 L CB -0.447 41.372 42.059 -0.401 0.000 0.896 150 L HN 0.242 nan 8.230 nan 0.000 0.434 151 F N -0.243 119.640 119.950 -0.111 0.000 2.451 151 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 151 F C 2.779 178.452 175.800 -0.213 0.000 1.101 151 F CA 1.024 58.937 58.000 -0.145 0.000 1.436 151 F CB -0.837 38.080 39.000 -0.138 0.000 1.074 151 F HN 0.153 nan 8.300 nan 0.000 0.553 152 S N 0.201 115.832 115.700 -0.116 0.000 2.465 152 S HA -0.169 4.301 4.470 -0.000 0.000 0.241 152 S C 2.142 176.553 174.600 -0.315 0.000 1.000 152 S CA 0.726 58.735 58.200 -0.319 0.000 0.964 152 S CB -0.767 62.294 63.200 -0.232 0.000 0.763 152 S HN 0.283 nan 8.310 nan 0.000 0.512 153 A N 1.224 123.919 122.820 -0.210 0.000 2.121 153 A HA 0.300 4.620 4.320 -0.000 0.000 0.218 153 A C 0.987 178.460 177.584 -0.186 0.000 1.154 153 A CA 0.285 52.212 52.037 -0.183 0.000 0.679 153 A CB -0.626 18.270 19.000 -0.174 0.000 0.795 153 A HN 0.635 nan 8.150 nan 0.000 0.458 154 I N 2.251 122.710 120.570 -0.185 0.000 2.416 154 I HA 0.168 4.338 4.170 -0.000 0.000 0.288 154 I C -2.025 173.969 176.117 -0.205 0.000 1.051 154 I CA -2.062 59.139 61.300 -0.165 0.000 1.375 154 I CB 1.102 39.044 38.000 -0.096 0.000 1.407 154 I HN 0.122 nan 8.210 nan 0.000 0.516 155 P HA 0.095 nan 4.420 nan 0.000 0.275 155 P C -0.144 176.979 177.300 -0.294 0.000 1.228 155 P CA 0.388 63.268 63.100 -0.367 0.000 0.786 155 P CB 0.912 32.239 31.700 -0.622 0.000 0.927 156 Y N -0.102 120.183 120.300 -0.025 0.000 2.801 156 Y HA -0.381 4.169 4.550 -0.000 0.000 0.472 156 Y C 2.093 177.964 175.900 -0.049 0.000 1.151 156 Y CA 0.781 58.869 58.100 -0.020 0.000 2.731 156 Y CB -1.975 36.472 38.460 -0.022 0.000 1.146 156 Y HN 0.320 nan 8.280 nan 0.000 0.611 157 I N 0.732 121.373 120.570 0.118 0.000 3.083 157 I HA 0.046 4.216 4.170 -0.000 0.000 0.273 157 I C 1.966 178.006 176.117 -0.130 0.000 1.297 157 I CA 1.433 62.709 61.300 -0.039 0.000 1.452 157 I CB -0.877 37.097 38.000 -0.043 0.000 1.078 157 I HN 0.447 nan 8.210 nan 0.000 0.484 158 G N 1.750 110.474 108.800 -0.126 0.000 2.552 158 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 158 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 158 G C 1.457 176.197 174.900 -0.267 0.000 1.240 158 G CA 1.082 46.049 45.100 -0.222 0.000 0.796 158 G HN 0.501 nan 8.290 nan 0.000 0.568 159 H N 0.330 119.337 119.070 -0.104 0.000 2.422 159 H HA -0.053 4.503 4.556 -0.000 0.000 0.298 159 H C 2.810 178.024 175.328 -0.191 0.000 1.098 159 H CA 1.677 57.645 56.048 -0.133 0.000 1.315 159 H CB -0.553 29.152 29.762 -0.094 0.000 1.382 159 H HN 0.280 nan 8.280 nan 0.000 0.523 160 T N 0.863 115.344 114.554 -0.121 0.000 2.995 160 T HA 0.004 4.354 4.350 -0.000 0.000 0.269 160 T C 2.347 176.674 174.700 -0.622 0.000 1.091 160 T CA 0.291 62.222 62.100 -0.282 0.000 1.128 160 T CB -0.009 68.700 68.868 -0.264 0.000 0.891 160 T HN 0.159 nan 8.240 nan 0.000 0.492 161 L N 0.347 121.247 121.223 -0.538 0.000 2.209 161 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 161 L C 2.494 179.129 176.870 -0.391 0.000 1.094 161 L CA 0.468 54.948 54.840 -0.599 0.000 0.790 161 L CB -0.296 41.547 42.059 -0.359 0.000 0.932 161 L HN 0.109 nan 8.230 nan 0.000 0.447 162 V N -0.070 119.629 119.914 -0.358 0.000 2.295 162 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 162 V C 2.454 178.268 176.094 -0.468 0.000 1.049 162 V CA 2.058 64.044 62.300 -0.522 0.000 1.024 162 V CB -0.490 30.968 31.823 -0.609 0.000 0.648 162 V HN 0.542 nan 8.190 nan 0.000 0.447 163 E N -0.611 119.469 120.200 -0.201 0.000 2.086 163 E HA -0.304 4.046 4.350 -0.000 0.000 0.205 163 E C 2.103 178.824 176.600 0.203 0.000 1.027 163 E CA 2.473 58.936 56.400 0.106 0.000 0.830 163 E CB -0.224 29.596 29.700 0.200 0.000 0.751 163 E HN 0.644 nan 8.360 nan 0.000 0.456 164 W N 0.295 121.602 121.300 0.012 0.000 2.315 164 W HA -0.132 4.528 4.660 -0.000 0.000 0.323 164 W C 2.725 179.274 176.519 0.049 0.000 1.233 164 W CA 1.138 58.498 57.345 0.025 0.000 1.267 164 W CB -1.528 27.929 29.460 -0.006 0.000 1.160 164 W HN 0.296 nan 8.180 nan 0.000 0.474 165 A N -0.537 122.416 122.820 0.220 0.000 1.971 165 A HA -0.234 4.086 4.320 -0.000 0.000 0.222 165 A C 1.798 179.622 177.584 0.400 0.000 1.182 165 A CA 2.234 54.410 52.037 0.231 0.000 0.649 165 A CB -1.236 17.770 19.000 0.009 0.000 0.818 165 A HN 0.402 nan 8.150 nan 0.000 0.458 166 W N -2.230 119.175 121.300 0.174 0.000 2.872 166 W HA 0.384 5.044 4.660 -0.000 0.000 0.266 166 W C 1.668 178.218 176.519 0.052 0.000 1.276 166 W CA 0.226 57.611 57.345 0.067 0.000 1.471 166 W CB -1.146 28.359 29.460 0.074 0.000 1.071 166 W HN 0.677 nan 8.180 nan 0.000 0.619 167 G N 0.901 109.891 108.800 0.316 0.000 2.179 167 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.257 167 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.257 167 G C 0.485 175.450 174.900 0.108 0.000 1.010 167 G CA 0.679 45.889 45.100 0.183 0.000 0.736 167 G HN 0.639 nan 8.290 nan 0.000 0.513 168 G N -2.093 106.816 108.800 0.182 0.000 2.578 168 G HA2 0.559 4.519 3.960 -0.000 0.000 0.302 168 G HA3 0.559 4.519 3.960 -0.000 0.000 0.302 168 G C -0.206 174.857 174.900 0.272 0.000 1.243 168 G CA -0.291 44.816 45.100 0.012 0.000 0.843 168 G HN 0.375 nan 8.290 nan 0.000 0.486 169 F N 1.686 121.802 119.950 0.276 0.000 2.735 169 F HA 0.492 5.019 4.527 -0.000 0.000 0.304 169 F C 0.851 176.851 175.800 0.334 0.000 1.119 169 F CA 0.128 58.322 58.000 0.323 0.000 1.280 169 F CB 0.957 40.070 39.000 0.189 0.000 0.994 169 F HN 0.554 nan 8.300 nan 0.000 0.520 170 S N -1.338 114.582 115.700 0.366 0.000 2.614 170 S HA 0.307 4.777 4.470 -0.000 0.000 0.280 170 S C -0.974 173.255 174.600 -0.617 0.000 1.111 170 S CA -1.072 56.972 58.200 -0.260 0.000 0.847 170 S CB 0.922 64.084 63.200 -0.063 0.000 1.079 170 S HN -0.189 nan 8.310 nan 0.000 0.452 171 V N 2.649 121.830 119.914 -1.222 0.000 2.599 171 V HA 0.420 4.540 4.120 -0.000 0.000 0.300 171 V C 0.347 176.275 176.094 -0.276 0.000 1.034 171 V CA 1.043 62.750 62.300 -0.988 0.000 1.115 171 V CB 0.434 31.486 31.823 -1.285 0.000 0.934 171 V HN 0.974 nan 8.190 nan 0.000 0.485 172 D N 2.735 123.076 120.400 -0.098 0.000 2.851 172 D HA 0.144 4.784 4.640 -0.000 0.000 0.339 172 D C 0.790 177.058 176.300 -0.052 0.000 1.347 172 D CA -0.662 53.370 54.000 0.053 0.000 0.888 172 D CB 1.141 41.947 40.800 0.009 0.000 1.431 172 D HN 0.263 nan 8.370 nan 0.000 0.509 173 N N 0.335 118.974 118.700 -0.101 0.000 2.060 173 N HA -0.084 4.656 4.740 -0.000 0.000 0.195 173 N C -1.273 174.147 175.510 -0.151 0.000 1.028 173 N CA 2.447 55.376 53.050 -0.202 0.000 0.861 173 N CB -0.556 37.836 38.487 -0.159 0.000 1.029 173 N HN 0.274 nan 8.380 nan 0.000 0.428 174 P HA -0.126 nan 4.420 nan 0.000 0.218 174 P C 0.728 178.014 177.300 -0.024 0.000 1.146 174 P CA 1.483 64.563 63.100 -0.033 0.000 0.813 174 P CB -0.122 31.576 31.700 -0.004 0.000 0.778 175 T N 0.298 114.801 114.554 -0.086 0.000 2.809 175 T HA -0.065 4.285 4.350 -0.000 0.000 0.260 175 T C 1.831 176.350 174.700 -0.301 0.000 1.039 175 T CA 0.588 62.566 62.100 -0.203 0.000 1.141 175 T CB -0.925 67.750 68.868 -0.322 0.000 0.869 175 T HN -0.009 nan 8.240 nan 0.000 0.437 176 L N 2.375 123.414 121.223 -0.307 0.000 1.989 176 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 176 L C 2.702 179.577 176.870 0.008 0.000 1.071 176 L CA 2.523 57.194 54.840 -0.282 0.000 0.749 176 L CB -1.545 40.096 42.059 -0.697 0.000 0.890 176 L HN 0.483 nan 8.230 nan 0.000 0.431 177 T N -1.865 112.687 114.554 -0.005 0.000 2.867 177 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 177 T C 1.886 176.720 174.700 0.224 0.000 1.057 177 T CA 1.217 63.394 62.100 0.130 0.000 1.136 177 T CB -0.625 68.275 68.868 0.054 0.000 0.874 177 T HN 0.632 nan 8.240 nan 0.000 0.466 178 R N -0.511 120.111 120.500 0.203 0.000 2.119 178 R HA 0.102 4.442 4.340 -0.000 0.000 0.222 178 R C 1.891 178.430 176.300 0.399 0.000 1.088 178 R CA 0.744 56.998 56.100 0.256 0.000 0.984 178 R CB -0.769 29.675 30.300 0.239 0.000 0.884 178 R HN 0.288 nan 8.270 nan 0.000 0.447 179 F N 1.202 121.237 119.950 0.141 0.000 2.146 179 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 179 F C 2.123 178.045 175.800 0.204 0.000 1.096 179 F CA 0.296 58.378 58.000 0.137 0.000 1.275 179 F CB -0.820 38.242 39.000 0.102 0.000 1.008 179 F HN -0.057 nan 8.300 nan 0.000 0.480 180 F N 0.378 120.515 119.950 0.311 0.000 2.134 180 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 180 F C 2.275 178.250 175.800 0.291 0.000 1.097 180 F CA 1.375 59.538 58.000 0.272 0.000 1.264 180 F CB -0.272 38.912 39.000 0.307 0.000 1.001 180 F HN -0.074 nan 8.300 nan 0.000 0.479 181 A N 0.608 123.476 122.820 0.080 0.000 1.858 181 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 181 A C 2.028 179.611 177.584 -0.002 0.000 1.190 181 A CA 1.659 53.659 52.037 -0.062 0.000 0.617 181 A CB -1.308 17.703 19.000 0.018 0.000 0.827 181 A HN 0.440 nan 8.150 nan 0.000 0.443 182 L N -0.511 120.749 121.223 0.062 0.000 2.043 182 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 182 L C 2.324 179.225 176.870 0.051 0.000 1.075 182 L CA 2.755 57.618 54.840 0.038 0.000 0.752 182 L CB -1.216 40.839 42.059 -0.006 0.000 0.891 182 L HN 0.677 nan 8.230 nan 0.000 0.432 183 H N -1.965 117.090 119.070 -0.025 0.000 2.389 183 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 183 H C 2.035 177.360 175.328 -0.005 0.000 1.081 183 H CA 1.883 57.917 56.048 -0.024 0.000 1.345 183 H CB -0.324 29.441 29.762 0.005 0.000 1.393 183 H HN 0.400 nan 8.280 nan 0.000 0.520 184 F N -0.731 119.088 119.950 -0.217 0.000 2.186 184 F HA -0.130 4.396 4.527 -0.000 0.000 0.299 184 F C 2.081 177.885 175.800 0.007 0.000 1.090 184 F CA 0.740 58.615 58.000 -0.209 0.000 1.307 184 F CB 0.013 38.782 39.000 -0.386 0.000 1.019 184 F HN 0.277 nan 8.300 nan 0.000 0.489 185 L N 0.356 121.748 121.223 0.281 0.000 2.034 185 L HA -0.106 4.234 4.340 -0.000 0.000 0.203 185 L C 2.079 179.084 176.870 0.225 0.000 1.074 185 L CA 1.600 56.602 54.840 0.271 0.000 0.748 185 L CB -0.929 41.190 42.059 0.100 0.000 0.905 185 L HN 0.131 nan 8.230 nan 0.000 0.439 186 L N -0.177 121.082 121.223 0.060 0.000 2.064 186 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 186 L C -0.137 176.693 176.870 -0.067 0.000 1.077 186 L CA 1.733 56.570 54.840 -0.006 0.000 0.766 186 L CB -2.185 39.847 42.059 -0.045 0.000 0.890 186 L HN 0.263 nan 8.230 nan 0.000 0.435 187 P HA -0.216 nan 4.420 nan 0.000 0.216 187 P C 1.482 178.575 177.300 -0.345 0.000 1.154 187 P CA 1.723 64.609 63.100 -0.357 0.000 0.865 187 P CB -0.069 31.275 31.700 -0.594 0.000 0.789 188 F N -0.577 119.347 119.950 -0.042 0.000 2.146 188 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 188 F C 2.465 178.255 175.800 -0.017 0.000 1.096 188 F CA 1.100 59.090 58.000 -0.017 0.000 1.275 188 F CB -1.463 37.541 39.000 0.006 0.000 1.008 188 F HN -0.136 nan 8.300 nan 0.000 0.480 189 A N 0.341 123.244 122.820 0.139 0.000 2.019 189 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 189 A C 2.227 179.824 177.584 0.021 0.000 1.164 189 A CA 1.393 53.472 52.037 0.071 0.000 0.644 189 A CB -1.023 18.006 19.000 0.049 0.000 0.805 189 A HN 0.426 nan 8.150 nan 0.000 0.449 190 I N -0.521 120.033 120.570 -0.027 0.000 2.163 190 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 190 I C 3.020 179.117 176.117 -0.034 0.000 1.081 190 I CA 1.022 62.287 61.300 -0.059 0.000 1.353 190 I CB -0.402 37.532 38.000 -0.111 0.000 1.054 190 I HN 0.356 nan 8.210 nan 0.000 0.407 191 A N 0.959 123.758 122.820 -0.035 0.000 1.917 191 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 191 A C 2.392 179.989 177.584 0.023 0.000 1.182 191 A CA 2.130 54.159 52.037 -0.013 0.000 0.633 191 A CB -1.545 17.447 19.000 -0.013 0.000 0.819 191 A HN 0.496 nan 8.150 nan 0.000 0.448 192 G N 0.154 108.983 108.800 0.047 0.000 2.480 192 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 192 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 192 G C 1.498 176.423 174.900 0.042 0.000 1.200 192 G CA 1.215 46.345 45.100 0.050 0.000 0.782 192 G HN 0.507 nan 8.290 nan 0.000 0.554 193 I N 0.991 121.585 120.570 0.039 0.000 2.454 193 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 193 I C 2.859 179.013 176.117 0.062 0.000 1.156 193 I CA 1.279 62.611 61.300 0.054 0.000 1.433 193 I CB -0.472 37.549 38.000 0.035 0.000 1.082 193 I HN 0.092 nan 8.210 nan 0.000 0.432 194 T N 1.273 115.842 114.554 0.026 0.000 2.833 194 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 194 T C 1.946 176.697 174.700 0.085 0.000 1.054 194 T CA 1.059 63.183 62.100 0.039 0.000 1.135 194 T CB -0.074 68.794 68.868 0.000 0.000 0.869 194 T HN 0.155 nan 8.240 nan 0.000 0.466 195 I N 1.105 121.705 120.570 0.050 0.000 2.179 195 I HA -0.075 4.095 4.170 -0.000 0.000 0.242 195 I C 2.336 178.467 176.117 0.024 0.000 1.088 195 I CA 1.155 62.472 61.300 0.028 0.000 1.357 195 I CB -1.146 36.864 38.000 0.016 0.000 1.051 195 I HN 0.303 nan 8.210 nan 0.000 0.409 196 I N -0.053 120.550 120.570 0.054 0.000 2.226 196 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 196 I C 2.666 178.895 176.117 0.186 0.000 1.100 196 I CA 1.346 62.676 61.300 0.050 0.000 1.374 196 I CB -0.642 37.441 38.000 0.138 0.000 1.057 196 I HN 0.264 nan 8.210 nan 0.000 0.413 197 H N 1.663 120.807 119.070 0.123 0.000 2.254 197 H HA -0.178 4.378 4.556 -0.000 0.000 0.294 197 H C 2.170 177.532 175.328 0.058 0.000 1.071 197 H CA 2.029 58.166 56.048 0.148 0.000 1.228 197 H CB -0.431 29.381 29.762 0.084 0.000 1.358 197 H HN 0.130 nan 8.280 nan 0.000 0.495 198 L N -0.624 120.600 121.223 0.002 0.000 2.189 198 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 198 L C 2.487 179.084 176.870 -0.455 0.000 1.097 198 L CA 1.659 56.313 54.840 -0.310 0.000 0.764 198 L CB -0.634 41.266 42.059 -0.265 0.000 0.900 198 L HN 0.390 nan 8.230 nan 0.000 0.436 199 T N -0.515 113.919 114.554 -0.200 0.000 2.737 199 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 199 T C 1.604 176.212 174.700 -0.153 0.000 1.038 199 T CA 1.318 63.315 62.100 -0.172 0.000 1.144 199 T CB -0.215 68.520 68.868 -0.222 0.000 0.866 199 T HN 0.096 nan 8.240 nan 0.000 0.434 200 F N 0.896 120.793 119.950 -0.089 0.000 2.146 200 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 200 F C 2.075 177.774 175.800 -0.168 0.000 1.096 200 F CA 0.342 58.290 58.000 -0.087 0.000 1.275 200 F CB -0.867 38.105 39.000 -0.047 0.000 1.008 200 F HN 0.061 nan 8.300 nan 0.000 0.480 201 L N 0.063 121.255 121.223 -0.051 0.000 1.990 201 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 201 L C 2.256 179.056 176.870 -0.117 0.000 1.072 201 L CA 2.147 56.879 54.840 -0.180 0.000 0.755 201 L CB -1.131 40.787 42.059 -0.236 0.000 0.889 201 L HN 0.251 nan 8.230 nan 0.000 0.432 202 H N -1.052 117.979 119.070 -0.064 0.000 2.489 202 H HA -0.123 4.433 4.556 -0.000 0.000 0.295 202 H C 1.917 177.203 175.328 -0.070 0.000 1.082 202 H CA 0.709 56.722 56.048 -0.059 0.000 1.295 202 H CB 0.202 29.935 29.762 -0.049 0.000 1.380 202 H HN 0.456 nan 8.280 nan 0.000 0.548 203 E N 0.306 120.528 120.200 0.036 0.000 2.118 203 E HA -0.132 4.217 4.350 -0.000 0.000 0.195 203 E C 2.270 178.840 176.600 -0.049 0.000 0.992 203 E CA 1.563 57.963 56.400 -0.000 0.000 0.804 203 E CB 0.058 29.768 29.700 0.017 0.000 0.741 203 E HN 0.572 nan 8.360 nan 0.000 0.458 204 S N -1.341 114.269 115.700 -0.150 0.000 2.514 204 S HA 0.352 4.822 4.470 -0.000 0.000 0.223 204 S C 1.027 175.561 174.600 -0.110 0.000 1.046 204 S CA 0.369 58.440 58.200 -0.214 0.000 0.914 204 S CB 0.939 63.759 63.200 -0.633 0.000 0.807 204 S HN 0.342 nan 8.310 nan 0.000 0.497 205 G N 1.163 109.922 108.800 -0.068 0.000 2.730 205 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 205 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 205 G C -0.417 174.557 174.900 0.123 0.000 1.343 205 G CA -0.528 44.605 45.100 0.056 0.000 0.826 205 G HN 0.640 nan 8.290 nan 0.000 0.582 206 S N 0.023 115.827 115.700 0.174 0.000 2.566 206 S HA 0.242 4.712 4.470 -0.000 0.000 0.280 206 S C 1.082 175.842 174.600 0.267 0.000 1.343 206 S CA 0.390 58.752 58.200 0.270 0.000 1.036 206 S CB 0.789 64.074 63.200 0.141 0.000 0.866 206 S HN 0.870 nan 8.310 nan 0.000 0.526 207 N N 0.790 119.717 118.700 0.379 0.000 2.448 207 N HA 0.352 5.092 4.740 -0.000 0.000 0.274 207 N C -0.641 174.859 175.510 -0.017 0.000 1.239 207 N CA -0.641 52.523 53.050 0.189 0.000 0.982 207 N CB 0.583 39.120 38.487 0.082 0.000 1.199 207 N HN 0.806 nan 8.380 nan 0.000 0.576 208 N N -1.399 117.220 118.700 -0.136 0.000 2.610 208 N HA 0.396 5.136 4.740 -0.000 0.000 0.264 208 N C -2.686 172.643 175.510 -0.301 0.000 1.348 208 N CA -1.180 51.558 53.050 -0.520 0.000 0.819 208 N CB 1.921 40.162 38.487 -0.411 0.000 1.521 208 N HN 0.159 nan 8.380 nan 0.000 0.497 209 P HA -0.201 nan 4.420 nan 0.000 0.219 209 P C 0.969 178.280 177.300 0.019 0.000 1.158 209 P CA 1.509 64.530 63.100 -0.132 0.000 0.895 209 P CB 0.155 31.801 31.700 -0.090 0.000 0.792 210 L N -2.947 118.238 121.223 -0.063 0.000 2.376 210 L HA 0.045 4.385 4.340 -0.000 0.000 0.219 210 L C 1.531 178.374 176.870 -0.045 0.000 1.133 210 L CA 0.958 55.757 54.840 -0.070 0.000 0.816 210 L CB -1.335 40.750 42.059 0.043 0.000 0.933 210 L HN 0.175 nan 8.230 nan 0.000 0.449 211 G N 1.776 110.558 108.800 -0.030 0.000 2.249 211 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 211 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 211 G C 0.116 175.011 174.900 -0.009 0.000 1.036 211 G CA 0.721 45.802 45.100 -0.031 0.000 0.824 211 G HN 0.529 nan 8.290 nan 0.000 0.504 212 I N -3.600 116.975 120.570 0.008 0.000 2.828 212 I HA 0.786 4.956 4.170 -0.000 0.000 0.302 212 I C 0.478 176.601 176.117 0.010 0.000 1.101 212 I CA -1.240 60.075 61.300 0.025 0.000 1.031 212 I CB 1.876 39.914 38.000 0.064 0.000 1.231 212 I HN 0.039 nan 8.210 nan 0.000 0.427 213 S N 1.629 117.338 115.700 0.015 0.000 2.573 213 S HA 0.024 4.494 4.470 -0.000 0.000 0.297 213 S C 1.026 175.631 174.600 0.008 0.000 1.280 213 S CA 0.406 58.615 58.200 0.015 0.000 1.061 213 S CB 0.169 63.380 63.200 0.019 0.000 0.812 213 S HN 0.843 nan 8.310 nan 0.000 0.500 214 S N 2.439 118.142 115.700 0.004 0.000 2.593 214 S HA 0.173 4.643 4.470 -0.000 0.000 0.236 214 S C 0.609 175.212 174.600 0.005 0.000 0.991 214 S CA -0.468 57.728 58.200 -0.006 0.000 0.963 214 S CB 0.179 63.362 63.200 -0.029 0.000 0.865 214 S HN 0.693 nan 8.310 nan 0.000 0.488 215 D N 3.133 123.541 120.400 0.013 0.000 2.265 215 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 215 D C 1.839 178.147 176.300 0.014 0.000 0.977 215 D CA 1.520 55.530 54.000 0.017 0.000 0.871 215 D CB -0.323 40.488 40.800 0.018 0.000 0.925 215 D HN 0.670 nan 8.370 nan 0.000 0.485 216 S N -0.830 114.876 115.700 0.010 0.000 2.607 216 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 216 S C 0.330 174.932 174.600 0.004 0.000 0.969 216 S CA -0.081 58.124 58.200 0.007 0.000 0.927 216 S CB 0.420 63.624 63.200 0.007 0.000 0.772 216 S HN -0.021 nan 8.310 nan 0.000 0.533 217 D N 0.653 121.054 120.400 0.003 0.000 2.881 217 D HA 0.252 4.892 4.640 -0.000 0.000 0.238 217 D C -1.083 175.220 176.300 0.004 0.000 1.368 217 D CA -0.170 53.828 54.000 -0.003 0.000 0.871 217 D CB 0.344 41.134 40.800 -0.017 0.000 1.516 217 D HN -0.031 nan 8.370 nan 0.000 0.544 218 K N 1.173 121.588 120.400 0.025 0.000 2.185 218 K HA 0.728 5.048 4.320 -0.000 0.000 0.240 218 K C 0.280 176.930 176.600 0.083 0.000 0.983 218 K CA -0.810 55.509 56.287 0.053 0.000 0.873 218 K CB 2.105 34.640 32.500 0.057 0.000 1.118 218 K HN 0.457 nan 8.250 nan 0.000 0.441 219 I N -1.557 119.102 120.570 0.148 0.000 2.802 219 I HA 0.415 4.585 4.170 -0.000 0.000 0.298 219 I C -2.693 173.589 176.117 0.275 0.000 1.176 219 I CA -2.773 58.660 61.300 0.222 0.000 1.025 219 I CB 2.405 40.555 38.000 0.250 0.000 1.243 219 I HN 0.263 nan 8.210 nan 0.000 0.424 220 P HA -0.023 nan 4.420 nan 0.000 0.268 220 P C 0.512 177.985 177.300 0.289 0.000 1.204 220 P CA 0.141 63.364 63.100 0.207 0.000 0.768 220 P CB 0.805 32.566 31.700 0.102 0.000 0.842 221 F N 3.375 123.459 119.950 0.223 0.000 2.115 221 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 221 F C 1.228 177.178 175.800 0.251 0.000 1.092 221 F CA 1.595 59.786 58.000 0.318 0.000 1.245 221 F CB -0.444 38.692 39.000 0.228 0.000 0.995 221 F HN 0.409 nan 8.300 nan 0.000 0.481 222 H N 1.382 120.618 119.070 0.276 0.000 2.489 222 H HA 0.283 4.839 4.556 -0.000 0.000 0.322 222 H C -1.905 173.362 175.328 -0.103 0.000 1.091 222 H CA -2.704 53.404 56.048 0.101 0.000 1.291 222 H CB 1.430 31.298 29.762 0.176 0.000 1.436 222 H HN -0.110 nan 8.280 nan 0.000 0.480 223 P HA -0.032 nan 4.420 nan 0.000 0.261 223 P C 0.611 177.712 177.300 -0.331 0.000 1.268 223 P CA 0.467 63.127 63.100 -0.733 0.000 0.833 223 P CB 0.270 31.537 31.700 -0.721 0.000 1.231 224 Y N -0.156 119.953 120.300 -0.318 0.000 2.053 224 Y HA -0.234 4.316 4.550 -0.000 0.000 0.277 224 Y C 2.191 177.683 175.900 -0.679 0.000 1.159 224 Y CA 1.430 59.216 58.100 -0.524 0.000 1.125 224 Y CB -0.983 37.064 38.460 -0.688 0.000 0.969 224 Y HN -0.079 nan 8.280 nan 0.000 0.492 225 Y N -1.051 119.073 120.300 -0.295 0.000 2.510 225 Y HA -0.083 4.467 4.550 -0.000 0.000 0.273 225 Y C 2.547 178.072 175.900 -0.626 0.000 1.119 225 Y CA 0.380 58.166 58.100 -0.524 0.000 1.286 225 Y CB -0.114 37.912 38.460 -0.724 0.000 1.061 225 Y HN 0.098 nan 8.280 nan 0.000 0.542 226 S N -0.268 115.127 115.700 -0.508 0.000 2.368 226 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 226 S C 1.749 176.316 174.600 -0.056 0.000 1.029 226 S CA 1.008 59.166 58.200 -0.069 0.000 0.988 226 S CB -1.007 62.361 63.200 0.281 0.000 0.838 226 S HN 0.320 nan 8.310 nan 0.000 0.462 227 F N 2.217 122.118 119.950 -0.082 0.000 2.146 227 F HA 0.091 4.618 4.527 -0.000 0.000 0.298 227 F C 2.655 178.420 175.800 -0.059 0.000 1.096 227 F CA 1.454 59.417 58.000 -0.062 0.000 1.275 227 F CB -0.235 38.704 39.000 -0.102 0.000 1.008 227 F HN 0.144 nan 8.300 nan 0.000 0.480 228 K N 0.272 120.730 120.400 0.095 0.000 2.026 228 K HA -0.195 4.124 4.320 -0.000 0.000 0.208 228 K C 1.716 178.344 176.600 0.046 0.000 1.048 228 K CA 1.953 58.275 56.287 0.058 0.000 0.929 228 K CB -0.229 32.305 32.500 0.057 0.000 0.713 228 K HN 0.083 nan 8.250 nan 0.000 0.439 229 D N 0.889 121.319 120.400 0.049 0.000 2.104 229 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 229 D C 1.894 178.199 176.300 0.009 0.000 0.994 229 D CA 1.009 55.037 54.000 0.046 0.000 0.830 229 D CB -0.178 40.691 40.800 0.115 0.000 0.959 229 D HN 0.180 nan 8.370 nan 0.000 0.452 230 I N 0.634 121.196 120.570 -0.013 0.000 2.208 230 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 230 I C 2.467 178.572 176.117 -0.019 0.000 1.097 230 I CA 0.708 61.984 61.300 -0.040 0.000 1.363 230 I CB -1.159 36.775 38.000 -0.111 0.000 1.051 230 I HN 0.090 nan 8.210 nan 0.000 0.413 231 L N 1.612 122.836 121.223 0.002 0.000 2.012 231 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 231 L C 2.443 179.308 176.870 -0.007 0.000 1.073 231 L CA 2.372 57.219 54.840 0.012 0.000 0.748 231 L CB -1.385 40.693 42.059 0.031 0.000 0.891 231 L HN 0.213 nan 8.230 nan 0.000 0.431 232 G N -0.278 108.507 108.800 -0.025 0.000 2.459 232 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 232 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 232 G C 1.618 176.490 174.900 -0.045 0.000 1.183 232 G CA 1.066 46.129 45.100 -0.063 0.000 0.776 232 G HN 0.453 nan 8.290 nan 0.000 0.552 233 L N 1.536 122.739 121.223 -0.033 0.000 1.990 233 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 233 L C 3.227 180.097 176.870 0.001 0.000 1.072 233 L CA 3.154 57.982 54.840 -0.020 0.000 0.755 233 L CB -1.085 40.961 42.059 -0.021 0.000 0.889 233 L HN 0.411 nan 8.230 nan 0.000 0.432 234 T N -2.930 111.625 114.554 0.001 0.000 2.881 234 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 234 T C 1.943 176.660 174.700 0.028 0.000 1.068 234 T CA 1.679 63.787 62.100 0.013 0.000 1.131 234 T CB -0.733 68.141 68.868 0.009 0.000 0.871 234 T HN 0.427 nan 8.240 nan 0.000 0.479 235 L N -0.223 121.016 121.223 0.026 0.000 2.095 235 L HA 0.159 4.499 4.340 -0.000 0.000 0.204 235 L C 2.997 179.918 176.870 0.085 0.000 1.080 235 L CA 1.422 56.289 54.840 0.045 0.000 0.759 235 L CB -0.556 41.518 42.059 0.026 0.000 0.914 235 L HN 0.279 nan 8.230 nan 0.000 0.439 236 M N -0.332 119.322 119.600 0.089 0.000 2.175 236 M HA -0.209 4.271 4.480 -0.000 0.000 0.264 236 M C 2.223 178.592 176.300 0.115 0.000 1.063 236 M CA 1.655 57.051 55.300 0.160 0.000 1.119 236 M CB 0.034 32.727 32.600 0.154 0.000 1.377 236 M HN 0.188 nan 8.290 nan 0.000 0.415 237 L N 0.646 121.913 121.223 0.073 0.000 2.079 237 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 237 L C 2.304 179.204 176.870 0.050 0.000 1.081 237 L CA 1.926 56.811 54.840 0.074 0.000 0.752 237 L CB -1.354 40.734 42.059 0.049 0.000 0.896 237 L HN 0.347 nan 8.230 nan 0.000 0.433 238 T N 0.831 115.423 114.554 0.064 0.000 2.595 238 T HA -0.123 4.227 4.350 -0.000 0.000 0.264 238 T C -0.417 174.342 174.700 0.097 0.000 1.058 238 T CA 1.928 64.070 62.100 0.070 0.000 1.166 238 T CB -1.349 67.567 68.868 0.081 0.000 0.863 238 T HN 0.322 nan 8.240 nan 0.000 0.415 239 P HA -0.154 nan 4.420 nan 0.000 0.215 239 P C 1.555 178.996 177.300 0.236 0.000 1.157 239 P CA 1.333 64.588 63.100 0.258 0.000 0.874 239 P CB -0.353 31.579 31.700 0.388 0.000 0.790 240 F N 0.743 120.495 119.950 -0.330 0.000 2.095 240 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 240 F C 2.209 177.822 175.800 -0.312 0.000 1.104 240 F CA 1.264 58.673 58.000 -0.985 0.000 1.232 240 F CB -0.449 37.671 39.000 -1.467 0.000 0.987 240 F HN -0.271 nan 8.300 nan 0.000 0.475 241 L N -0.523 120.485 121.223 -0.358 0.000 2.131 241 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 241 L C 2.346 179.136 176.870 -0.132 0.000 1.087 241 L CA 1.311 55.922 54.840 -0.381 0.000 0.767 241 L CB -1.122 40.784 42.059 -0.255 0.000 0.917 241 L HN 0.150 nan 8.230 nan 0.000 0.441 242 T N 0.674 115.260 114.554 0.052 0.000 2.652 242 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 242 T C 1.867 176.731 174.700 0.273 0.000 1.039 242 T CA 1.436 63.703 62.100 0.279 0.000 1.153 242 T CB -0.264 68.769 68.868 0.275 0.000 0.863 242 T HN 0.067 nan 8.240 nan 0.000 0.428 243 L N 1.358 122.706 121.223 0.208 0.000 1.989 243 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 243 L C 2.704 179.666 176.870 0.154 0.000 1.071 243 L CA 2.096 57.075 54.840 0.232 0.000 0.749 243 L CB -1.266 41.004 42.059 0.351 0.000 0.890 243 L HN 0.254 nan 8.230 nan 0.000 0.431 244 A N -0.881 121.952 122.820 0.022 0.000 1.883 244 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 244 A C 2.275 179.855 177.584 -0.007 0.000 1.186 244 A CA 2.288 54.301 52.037 -0.041 0.000 0.624 244 A CB -0.896 17.911 19.000 -0.322 0.000 0.822 244 A HN 0.497 nan 8.150 nan 0.000 0.444 245 L N -2.821 118.337 121.223 -0.108 0.000 2.209 245 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 245 L C 2.318 179.020 176.870 -0.279 0.000 1.094 245 L CA 0.781 55.495 54.840 -0.210 0.000 0.790 245 L CB -0.239 41.551 42.059 -0.449 0.000 0.932 245 L HN 0.436 nan 8.230 nan 0.000 0.447 246 F N -1.938 118.048 119.950 0.061 0.000 2.343 246 F HA 0.076 4.603 4.527 -0.000 0.000 0.286 246 F C 1.697 177.532 175.800 0.059 0.000 1.057 246 F CA 0.226 58.257 58.000 0.052 0.000 1.365 246 F CB 0.261 39.286 39.000 0.043 0.000 1.114 246 F HN -0.184 nan 8.300 nan 0.000 0.545 247 S N 0.583 116.438 115.700 0.258 0.000 2.080 247 S HA 0.310 4.780 4.470 -0.000 0.000 0.162 247 S C -2.049 172.658 174.600 0.179 0.000 1.618 247 S CA -1.584 56.729 58.200 0.188 0.000 1.200 247 S CB -0.021 63.280 63.200 0.169 0.000 1.135 247 S HN -0.183 nan 8.310 nan 0.000 0.455 248 P HA -0.101 nan 4.420 nan 0.000 0.216 248 P C 0.608 178.038 177.300 0.217 0.000 1.157 248 P CA 1.296 64.511 63.100 0.191 0.000 0.880 248 P CB 0.096 31.910 31.700 0.189 0.000 0.791 249 N N -1.292 117.534 118.700 0.211 0.000 2.276 249 N HA 0.049 4.789 4.740 -0.000 0.000 0.212 249 N C 1.349 176.977 175.510 0.197 0.000 1.127 249 N CA -0.158 53.035 53.050 0.238 0.000 0.834 249 N CB -0.142 38.514 38.487 0.282 0.000 1.014 249 N HN 0.068 nan 8.380 nan 0.000 0.491 250 L N 1.148 122.474 121.223 0.171 0.000 1.971 250 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 250 L C 1.749 178.695 176.870 0.126 0.000 1.072 250 L CA 1.769 56.689 54.840 0.133 0.000 0.758 250 L CB -0.422 41.711 42.059 0.124 0.000 0.889 250 L HN 0.148 nan 8.230 nan 0.000 0.433 251 L N -0.848 120.469 121.223 0.157 0.000 2.610 251 L HA 0.185 4.525 4.340 -0.000 0.000 0.232 251 L C 0.997 177.999 176.870 0.218 0.000 1.149 251 L CA 0.074 55.013 54.840 0.165 0.000 0.872 251 L CB -1.143 41.053 42.059 0.228 0.000 0.992 251 L HN 0.353 nan 8.230 nan 0.000 0.447 252 G N -1.035 107.887 108.800 0.203 0.000 2.432 252 G HA2 0.239 4.199 3.960 -0.000 0.000 0.331 252 G HA3 0.239 4.199 3.960 -0.000 0.000 0.331 252 G C -1.349 173.675 174.900 0.206 0.000 1.170 252 G CA -0.385 44.835 45.100 0.200 0.000 0.943 252 G HN -0.138 nan 8.290 nan 0.000 0.483 253 D N 1.107 121.628 120.400 0.203 0.000 2.351 253 D HA 0.184 4.824 4.640 -0.000 0.000 0.251 253 D C -1.085 175.401 176.300 0.309 0.000 1.137 253 D CA -1.535 52.594 54.000 0.215 0.000 0.879 253 D CB 2.225 43.143 40.800 0.198 0.000 1.181 253 D HN 0.116 nan 8.370 nan 0.000 0.448 254 P HA -0.021 nan 4.420 nan 0.000 0.240 254 P C 0.830 178.369 177.300 0.399 0.000 1.190 254 P CA 0.325 63.660 63.100 0.392 0.000 0.781 254 P CB 0.592 32.403 31.700 0.186 0.000 0.931 255 E N 1.186 121.556 120.200 0.283 0.000 2.268 255 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 255 E C 1.456 178.206 176.600 0.251 0.000 0.995 255 E CA 0.754 57.295 56.400 0.235 0.000 0.836 255 E CB -0.959 28.853 29.700 0.186 0.000 0.763 255 E HN 0.009 nan 8.360 nan 0.000 0.491 256 N N -0.831 118.030 118.700 0.267 0.000 2.362 256 N HA 0.059 4.799 4.740 -0.000 0.000 0.211 256 N C -0.487 175.106 175.510 0.140 0.000 1.170 256 N CA 0.081 53.228 53.050 0.161 0.000 0.828 256 N CB -0.124 38.412 38.487 0.081 0.000 1.034 256 N HN 0.105 nan 8.380 nan 0.000 0.475 257 F N -1.048 119.047 119.950 0.241 0.000 2.664 257 F HA 0.286 4.813 4.527 -0.000 0.000 0.303 257 F C 0.361 176.361 175.800 0.333 0.000 1.092 257 F CA -0.018 58.179 58.000 0.328 0.000 1.305 257 F CB 0.649 39.779 39.000 0.217 0.000 1.054 257 F HN -0.197 nan 8.300 nan 0.000 0.565 258 T N 2.179 116.919 114.554 0.310 0.000 2.772 258 T HA 0.289 4.639 4.350 -0.000 0.000 0.288 258 T C -2.550 172.083 174.700 -0.112 0.000 0.994 258 T CA -1.751 60.392 62.100 0.070 0.000 0.951 258 T CB 1.415 70.327 68.868 0.072 0.000 0.933 258 T HN -0.289 nan 8.240 nan 0.000 0.447 259 P HA 0.120 nan 4.420 nan 0.000 0.264 259 P C -0.287 176.836 177.300 -0.295 0.000 1.183 259 P CA -0.196 62.556 63.100 -0.581 0.000 0.763 259 P CB 0.295 31.523 31.700 -0.788 0.000 0.807 260 A N 3.395 126.026 122.820 -0.315 0.000 2.591 260 A HA -0.040 4.280 4.320 -0.000 0.000 0.244 260 A C 0.626 177.926 177.584 -0.475 0.000 1.031 260 A CA 0.610 52.350 52.037 -0.496 0.000 0.767 260 A CB -0.721 17.697 19.000 -0.969 0.000 0.942 260 A HN 0.571 nan 8.150 nan 0.000 0.514 261 N N 3.572 122.037 118.700 -0.392 0.000 2.569 261 N HA 0.370 5.110 4.740 -0.000 0.000 0.254 261 N C -2.400 172.909 175.510 -0.335 0.000 1.004 261 N CA -2.300 50.587 53.050 -0.271 0.000 0.904 261 N CB 1.651 40.094 38.487 -0.074 0.000 1.165 261 N HN 0.111 nan 8.380 nan 0.000 0.513 262 P HA -0.034 nan 4.420 nan 0.000 0.223 262 P C 0.744 178.077 177.300 0.056 0.000 1.144 262 P CA 1.083 63.804 63.100 -0.633 0.000 0.783 262 P CB 0.358 31.782 31.700 -0.460 0.000 0.771 263 L N -2.634 118.637 121.223 0.079 0.000 2.640 263 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 263 L C -0.011 176.925 176.870 0.111 0.000 1.123 263 L CA -0.063 54.850 54.840 0.122 0.000 0.900 263 L CB 0.492 42.571 42.059 0.033 0.000 1.146 263 L HN -0.282 nan 8.230 nan 0.000 0.484 264 V N -1.133 118.876 119.914 0.158 0.000 2.567 264 V HA 0.250 4.370 4.120 -0.000 0.000 0.298 264 V C -0.235 175.702 176.094 -0.262 0.000 1.047 264 V CA -0.516 61.757 62.300 -0.045 0.000 0.880 264 V CB 1.598 33.399 31.823 -0.037 0.000 1.009 264 V HN -0.038 nan 8.190 nan 0.000 0.429 265 T N 6.767 120.913 114.554 -0.681 0.000 2.771 265 T HA 0.415 4.765 4.350 -0.000 0.000 0.291 265 T C -2.361 172.045 174.700 -0.490 0.000 0.954 265 T CA -0.948 60.485 62.100 -1.111 0.000 1.045 265 T CB 1.398 69.547 68.868 -1.198 0.000 0.917 265 T HN 0.423 nan 8.240 nan 0.000 0.484 266 P HA 0.071 nan 4.420 nan 0.000 0.266 266 P C -1.452 175.745 177.300 -0.171 0.000 1.195 266 P CA -1.138 61.866 63.100 -0.159 0.000 0.768 266 P CB 0.327 32.001 31.700 -0.043 0.000 0.838 267 P HA -0.160 nan 4.420 nan 0.000 0.218 267 P C -0.295 176.884 177.300 -0.202 0.000 1.149 267 P CA 1.588 64.535 63.100 -0.255 0.000 0.817 267 P CB 0.115 31.585 31.700 -0.383 0.000 0.785 268 H N -0.252 118.812 119.070 -0.010 0.000 2.673 268 H HA 0.537 5.093 4.556 -0.000 0.000 0.293 268 H C -0.363 174.974 175.328 0.015 0.000 1.065 268 H CA -0.688 55.367 56.048 0.011 0.000 1.236 268 H CB 0.983 30.760 29.762 0.025 0.000 1.389 268 H HN 0.021 nan 8.280 nan 0.000 0.481 269 I N 4.197 124.843 120.570 0.126 0.000 2.448 269 I HA 0.317 4.487 4.170 -0.000 0.000 0.281 269 I C -1.433 174.701 176.117 0.029 0.000 1.027 269 I CA -0.773 60.573 61.300 0.076 0.000 1.111 269 I CB 0.375 38.401 38.000 0.042 0.000 1.236 269 I HN 0.325 nan 8.210 nan 0.000 0.452 270 K N 7.027 127.420 120.400 -0.011 0.000 2.318 270 K HA 0.642 4.962 4.320 -0.000 0.000 0.249 270 K C -2.623 173.845 176.600 -0.219 0.000 0.942 270 K CA -1.955 54.239 56.287 -0.155 0.000 0.808 270 K CB 1.653 34.109 32.500 -0.073 0.000 1.189 270 K HN 0.313 nan 8.250 nan 0.000 0.428 271 P HA 0.115 nan 4.420 nan 0.000 0.272 271 P C -0.785 176.310 177.300 -0.343 0.000 1.230 271 P CA -0.369 62.526 63.100 -0.343 0.000 0.788 271 P CB 0.425 31.844 31.700 -0.467 0.000 0.949 272 E N 1.396 121.265 120.200 -0.551 0.000 2.442 272 E HA -0.101 4.249 4.350 -0.000 0.000 0.262 272 E C 1.167 177.228 176.600 -0.898 0.000 1.004 272 E CA 0.096 55.921 56.400 -0.958 0.000 0.928 272 E CB -0.082 28.545 29.700 -1.788 0.000 0.937 272 E HN 0.553 nan 8.360 nan 0.000 0.446 273 W N 4.124 125.057 121.300 -0.611 0.000 2.290 273 W HA -0.371 4.289 4.660 -0.000 0.000 0.311 273 W C 1.020 177.417 176.519 -0.203 0.000 1.238 273 W CA 1.489 58.648 57.345 -0.311 0.000 1.255 273 W CB -1.070 28.295 29.460 -0.158 0.000 1.145 273 W HN 0.758 nan 8.180 nan 0.000 0.506 274 Y N -2.370 117.201 120.300 -1.214 0.000 2.680 274 Y HA 0.063 4.613 4.550 -0.000 0.000 0.303 274 Y C 1.599 177.464 175.900 -0.058 0.000 1.166 274 Y CA 0.219 57.758 58.100 -0.934 0.000 1.344 274 Y CB -1.742 35.511 38.460 -2.012 0.000 1.002 274 Y HN -0.190 nan 8.280 nan 0.000 0.537 275 F N -0.397 119.362 119.950 -0.319 0.000 2.720 275 F HA 0.248 4.775 4.527 -0.000 0.000 0.301 275 F C 1.772 177.410 175.800 -0.269 0.000 1.103 275 F CA -1.044 56.801 58.000 -0.257 0.000 1.291 275 F CB -0.615 38.193 39.000 -0.321 0.000 1.086 275 F HN 0.116 nan 8.300 nan 0.000 0.592 276 L N 0.006 121.270 121.223 0.068 0.000 2.021 276 L HA -0.316 4.024 4.340 -0.000 0.000 0.215 276 L C 2.704 179.611 176.870 0.063 0.000 1.074 276 L CA 2.187 57.091 54.840 0.108 0.000 0.760 276 L CB -1.161 40.992 42.059 0.156 0.000 0.889 276 L HN 0.217 nan 8.230 nan 0.000 0.433 277 F N 0.191 120.174 119.950 0.055 0.000 2.095 277 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 277 F C 2.467 178.220 175.800 -0.078 0.000 1.104 277 F CA 1.036 59.006 58.000 -0.051 0.000 1.232 277 F CB -1.138 37.781 39.000 -0.135 0.000 0.987 277 F HN -0.046 nan 8.300 nan 0.000 0.475 278 A N 0.163 122.106 122.820 -1.462 0.000 1.873 278 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 278 A C 2.203 179.574 177.584 -0.355 0.000 1.186 278 A CA 1.472 52.971 52.037 -0.896 0.000 0.616 278 A CB -1.802 16.603 19.000 -0.993 0.000 0.823 278 A HN 0.653 nan 8.150 nan 0.000 0.442 279 Y N 1.029 121.091 120.300 -0.398 0.000 2.102 279 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 279 Y C 2.604 178.401 175.900 -0.172 0.000 1.178 279 Y CA 1.548 59.510 58.100 -0.230 0.000 1.146 279 Y CB -0.779 37.584 38.460 -0.161 0.000 0.968 279 Y HN 0.314 nan 8.280 nan 0.000 0.504 280 A N 0.580 123.285 122.820 -0.193 0.000 1.877 280 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 280 A C 2.389 179.847 177.584 -0.210 0.000 1.186 280 A CA 2.068 53.946 52.037 -0.264 0.000 0.620 280 A CB -1.188 17.731 19.000 -0.136 0.000 0.822 280 A HN 0.585 nan 8.150 nan 0.000 0.443 281 I N -0.549 119.933 120.570 -0.146 0.000 2.264 281 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 281 I C 2.525 178.597 176.117 -0.075 0.000 1.111 281 I CA 1.566 62.829 61.300 -0.061 0.000 1.382 281 I CB -0.341 37.658 38.000 -0.001 0.000 1.060 281 I HN 0.451 nan 8.210 nan 0.000 0.418 282 L N 0.642 121.785 121.223 -0.133 0.000 2.156 282 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 282 L C 2.688 179.461 176.870 -0.162 0.000 1.095 282 L CA 1.257 56.020 54.840 -0.129 0.000 0.770 282 L CB -0.275 41.708 42.059 -0.127 0.000 0.914 282 L HN 0.099 nan 8.230 nan 0.000 0.439 283 R N -0.845 119.497 120.500 -0.263 0.000 2.235 283 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 283 R C 2.237 178.437 176.300 -0.168 0.000 1.059 283 R CA 1.040 56.974 56.100 -0.276 0.000 0.997 283 R CB -0.054 29.966 30.300 -0.467 0.000 0.884 283 R HN 0.407 nan 8.270 nan 0.000 0.462 284 S N 0.868 116.491 115.700 -0.128 0.000 2.357 284 S HA -0.029 4.441 4.470 -0.000 0.000 0.221 284 S C 0.688 175.256 174.600 -0.054 0.000 1.031 284 S CA 0.588 58.745 58.200 -0.072 0.000 0.982 284 S CB 0.016 63.196 63.200 -0.035 0.000 0.853 284 S HN 0.041 nan 8.310 nan 0.000 0.458 285 I N 3.738 124.274 120.570 -0.055 0.000 2.505 285 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 285 I C -1.888 174.197 176.117 -0.054 0.000 1.104 285 I CA -1.908 59.362 61.300 -0.051 0.000 1.387 285 I CB 0.232 38.197 38.000 -0.058 0.000 1.404 285 I HN 0.060 nan 8.210 nan 0.000 0.528 286 P HA 0.071 nan 4.420 nan 0.000 0.226 286 P C -0.674 176.605 177.300 -0.035 0.000 1.758 286 P CA 0.049 63.127 63.100 -0.038 0.000 0.896 286 P CB 0.015 31.697 31.700 -0.029 0.000 1.784 287 N N 0.545 119.220 118.700 -0.042 0.000 2.367 287 N HA 0.098 4.838 4.740 -0.000 0.000 0.278 287 N C 0.432 175.914 175.510 -0.047 0.000 1.117 287 N CA -0.455 52.571 53.050 -0.040 0.000 0.867 287 N CB 2.298 40.760 38.487 -0.043 0.000 1.649 287 N HN -0.230 nan 8.380 nan 0.000 0.479 288 K N 1.647 122.022 120.400 -0.041 0.000 1.978 288 K HA -0.123 4.197 4.320 -0.000 0.000 0.214 288 K C 1.731 178.290 176.600 -0.069 0.000 1.049 288 K CA 1.397 57.655 56.287 -0.048 0.000 0.939 288 K CB -0.173 32.306 32.500 -0.035 0.000 0.721 288 K HN 0.434 nan 8.250 nan 0.000 0.441 289 L N 0.981 122.161 121.223 -0.072 0.000 2.017 289 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 289 L C 2.173 178.988 176.870 -0.091 0.000 1.073 289 L CA 2.367 57.153 54.840 -0.089 0.000 0.745 289 L CB -1.142 40.865 42.059 -0.087 0.000 0.894 289 L HN 0.390 nan 8.230 nan 0.000 0.432 290 G N -0.990 107.762 108.800 -0.080 0.000 2.459 290 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 290 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 290 G C 1.556 176.403 174.900 -0.088 0.000 1.183 290 G CA 0.717 45.767 45.100 -0.084 0.000 0.776 290 G HN 0.608 nan 8.290 nan 0.000 0.552 291 G N 0.233 108.984 108.800 -0.081 0.000 2.469 291 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 291 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 291 G C 1.803 176.646 174.900 -0.094 0.000 1.150 291 G CA 1.407 46.457 45.100 -0.083 0.000 0.763 291 G HN 0.364 nan 8.290 nan 0.000 0.561 292 V N 0.821 120.670 119.914 -0.109 0.000 2.307 292 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 292 V C 2.938 178.958 176.094 -0.123 0.000 1.045 292 V CA 1.581 63.797 62.300 -0.139 0.000 1.024 292 V CB -0.490 31.231 31.823 -0.170 0.000 0.651 292 V HN 0.354 nan 8.190 nan 0.000 0.449 293 L N 0.184 121.342 121.223 -0.109 0.000 2.012 293 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 293 L C 2.752 179.577 176.870 -0.074 0.000 1.073 293 L CA 1.805 56.590 54.840 -0.092 0.000 0.748 293 L CB -0.864 41.136 42.059 -0.098 0.000 0.891 293 L HN 0.368 nan 8.230 nan 0.000 0.431 294 A N -0.124 122.645 122.820 -0.086 0.000 1.883 294 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 294 A C 2.199 179.827 177.584 0.074 0.000 1.186 294 A CA 1.907 53.910 52.037 -0.056 0.000 0.624 294 A CB -0.778 18.190 19.000 -0.053 0.000 0.822 294 A HN 0.330 nan 8.150 nan 0.000 0.444 295 L N -0.025 121.195 121.223 -0.006 0.000 1.970 295 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 295 L C 2.692 179.567 176.870 0.007 0.000 1.071 295 L CA 2.528 57.349 54.840 -0.033 0.000 0.751 295 L CB -1.277 40.709 42.059 -0.122 0.000 0.889 295 L HN 0.377 nan 8.230 nan 0.000 0.432 296 A N -0.305 122.501 122.820 -0.022 0.000 1.873 296 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 296 A C 2.479 180.130 177.584 0.112 0.000 1.193 296 A CA 2.763 54.807 52.037 0.012 0.000 0.629 296 A CB -1.477 17.511 19.000 -0.020 0.000 0.826 296 A HN 0.685 nan 8.150 nan 0.000 0.447 297 A N 0.224 123.130 122.820 0.144 0.000 1.908 297 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 297 A C 2.495 180.367 177.584 0.481 0.000 1.181 297 A CA 2.651 54.849 52.037 0.269 0.000 0.627 297 A CB -1.200 17.895 19.000 0.159 0.000 0.818 297 A HN 1.265 nan 8.150 nan 0.000 0.445 298 S N -0.921 115.100 115.700 0.534 0.000 2.440 298 S HA -0.120 4.350 4.470 -0.000 0.000 0.240 298 S C 1.542 176.348 174.600 0.344 0.000 1.014 298 S CA 1.778 60.253 58.200 0.459 0.000 0.980 298 S CB -0.488 62.856 63.200 0.240 0.000 0.775 298 S HN 0.299 nan 8.310 nan 0.000 0.499 299 V N 0.688 120.754 119.914 0.253 0.000 2.806 299 V HA 0.246 4.366 4.120 -0.000 0.000 0.239 299 V C 2.340 178.505 176.094 0.119 0.000 1.113 299 V CA 0.505 62.915 62.300 0.185 0.000 1.137 299 V CB -0.522 31.383 31.823 0.136 0.000 0.865 299 V HN 0.377 nan 8.190 nan 0.000 0.482 300 L N 0.228 121.549 121.223 0.165 0.000 2.129 300 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 300 L C 2.385 179.406 176.870 0.251 0.000 1.087 300 L CA 1.841 56.820 54.840 0.232 0.000 0.757 300 L CB -0.487 41.741 42.059 0.281 0.000 0.896 300 L HN 0.363 nan 8.230 nan 0.000 0.434 301 I N 0.061 120.780 120.570 0.248 0.000 2.502 301 I HA -0.341 3.829 4.170 -0.000 0.000 0.258 301 I C 2.279 178.507 176.117 0.185 0.000 1.172 301 I CA 1.060 62.504 61.300 0.240 0.000 1.430 301 I CB 0.086 38.236 38.000 0.250 0.000 1.086 301 I HN 0.273 nan 8.210 nan 0.000 0.440 302 L N -0.298 120.983 121.223 0.096 0.000 2.127 302 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 302 L C 2.274 179.280 176.870 0.227 0.000 1.089 302 L CA 1.442 56.334 54.840 0.086 0.000 0.757 302 L CB -0.670 41.287 42.059 -0.170 0.000 0.899 302 L HN 0.245 nan 8.230 nan 0.000 0.434 303 F N -0.346 119.756 119.950 0.252 0.000 2.269 303 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 303 F C 2.248 178.256 175.800 0.348 0.000 1.082 303 F CA 0.708 58.887 58.000 0.299 0.000 1.360 303 F CB -0.072 39.064 39.000 0.227 0.000 1.041 303 F HN 0.024 nan 8.300 nan 0.000 0.512 304 L N -0.631 120.859 121.223 0.445 0.000 2.179 304 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 304 L C 2.324 179.297 176.870 0.171 0.000 1.096 304 L CA 0.171 55.254 54.840 0.406 0.000 0.779 304 L CB -0.527 41.698 42.059 0.275 0.000 0.922 304 L HN 0.100 nan 8.230 nan 0.000 0.443 305 I N 0.731 121.299 120.570 -0.004 0.000 2.161 305 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 305 I C -0.044 175.724 176.117 -0.582 0.000 1.048 305 I CA 2.219 63.295 61.300 -0.373 0.000 1.314 305 I CB -2.577 35.080 38.000 -0.572 0.000 1.014 305 I HN 0.205 nan 8.210 nan 0.000 0.418 306 P HA -0.158 nan 4.420 nan 0.000 0.216 306 P C 1.620 178.620 177.300 -0.499 0.000 1.150 306 P CA 1.489 64.259 63.100 -0.550 0.000 0.837 306 P CB -0.163 31.069 31.700 -0.781 0.000 0.786 307 F N -1.985 117.967 119.950 0.005 0.000 2.797 307 F HA 0.140 4.667 4.527 -0.000 0.000 0.302 307 F C 1.689 177.498 175.800 0.016 0.000 1.130 307 F CA 0.537 58.553 58.000 0.027 0.000 1.387 307 F CB -0.695 38.326 39.000 0.035 0.000 1.107 307 F HN -0.145 nan 8.300 nan 0.000 0.577 308 L N -1.052 120.208 121.223 0.062 0.000 2.728 308 L HA 0.143 4.483 4.340 -0.000 0.000 0.238 308 L C 0.032 176.900 176.870 -0.002 0.000 1.143 308 L CA -0.089 54.767 54.840 0.026 0.000 0.937 308 L CB -0.380 41.661 42.059 -0.029 0.000 1.225 308 L HN 0.062 nan 8.230 nan 0.000 0.507 309 H N 1.212 120.248 119.070 -0.056 0.000 2.864 309 H HA 0.110 4.666 4.556 -0.000 0.000 0.281 309 H C 0.778 176.106 175.328 -0.001 0.000 1.093 309 H CA 0.209 56.250 56.048 -0.012 0.000 1.453 309 H CB 0.663 30.473 29.762 0.081 0.000 1.462 309 H HN -0.139 nan 8.280 nan 0.000 0.480 310 K N 2.785 123.054 120.400 -0.218 0.000 2.391 310 K HA 0.059 4.379 4.320 -0.000 0.000 0.197 310 K C 0.640 177.145 176.600 -0.160 0.000 1.087 310 K CA -0.037 56.190 56.287 -0.100 0.000 1.012 310 K CB 0.580 33.049 32.500 -0.052 0.000 0.925 310 K HN 0.470 nan 8.250 nan 0.000 0.547 311 S N 1.445 116.903 115.700 -0.403 0.000 2.563 311 S HA 0.028 4.498 4.470 -0.000 0.000 0.284 311 S C 1.067 175.629 174.600 -0.064 0.000 1.331 311 S CA 0.119 58.168 58.200 -0.252 0.000 1.047 311 S CB 0.623 63.611 63.200 -0.354 0.000 0.859 311 S HN 0.056 nan 8.310 nan 0.000 0.514 312 K N 1.903 122.297 120.400 -0.010 0.000 2.426 312 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 312 K C 0.237 176.847 176.600 0.016 0.000 1.028 312 K CA 0.428 56.702 56.287 -0.023 0.000 1.047 312 K CB 0.195 32.625 32.500 -0.117 0.000 0.821 312 K HN 0.667 nan 8.250 nan 0.000 0.513 313 Q N 0.025 119.862 119.800 0.062 0.000 2.306 313 Q HA 0.267 4.607 4.340 -0.000 0.000 0.265 313 Q C 0.590 176.647 176.000 0.095 0.000 1.022 313 Q CA -0.353 55.497 55.803 0.078 0.000 0.853 313 Q CB 2.282 31.084 28.738 0.107 0.000 1.327 313 Q HN -0.023 nan 8.270 nan 0.000 0.449 314 R N 0.500 121.015 120.500 0.026 0.000 2.100 314 R HA -0.019 4.321 4.340 -0.000 0.000 0.220 314 R C 0.692 176.937 176.300 -0.091 0.000 1.091 314 R CA 1.459 57.526 56.100 -0.056 0.000 0.986 314 R CB 0.315 30.513 30.300 -0.170 0.000 0.888 314 R HN 0.769 nan 8.270 nan 0.000 0.444 315 T N -3.555 110.927 114.554 -0.120 0.000 2.938 315 T HA 0.324 4.674 4.350 -0.000 0.000 0.285 315 T C 0.735 175.222 174.700 -0.354 0.000 1.028 315 T CA -0.864 61.097 62.100 -0.232 0.000 1.005 315 T CB 1.486 70.285 68.868 -0.114 0.000 1.157 315 T HN 0.023 nan 8.240 nan 0.000 0.550 316 M N 0.490 119.678 119.600 -0.686 0.000 2.495 316 M HA 0.101 4.581 4.480 -0.000 0.000 0.237 316 M C 1.793 177.752 176.300 -0.569 0.000 1.131 316 M CA -0.005 54.852 55.300 -0.738 0.000 1.032 316 M CB -0.324 31.520 32.600 -1.260 0.000 1.513 316 M HN 0.763 nan 8.290 nan 0.000 0.488 317 T N 0.634 114.885 114.554 -0.505 0.000 2.737 317 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 317 T C 0.912 175.453 174.700 -0.264 0.000 1.040 317 T CA 1.499 63.362 62.100 -0.395 0.000 1.142 317 T CB -0.259 68.184 68.868 -0.708 0.000 0.861 317 T HN 0.438 nan 8.240 nan 0.000 0.456 318 F N 0.498 120.439 119.950 -0.015 0.000 2.708 318 F HA 0.378 4.905 4.527 -0.000 0.000 0.300 318 F C 0.864 176.657 175.800 -0.011 0.000 1.118 318 F CA -0.712 57.292 58.000 0.006 0.000 1.307 318 F CB 0.411 39.422 39.000 0.018 0.000 0.986 318 F HN -0.301 nan 8.300 nan 0.000 0.522 319 R N 1.890 122.438 120.500 0.080 0.000 2.443 319 R HA 0.179 4.519 4.340 -0.000 0.000 0.287 319 R C -1.981 174.341 176.300 0.036 0.000 1.425 319 R CA -1.448 54.676 56.100 0.040 0.000 1.300 319 R CB 0.814 31.098 30.300 -0.028 0.000 1.129 319 R HN -0.057 nan 8.270 nan 0.000 0.577 320 P HA -0.210 nan 4.420 nan 0.000 0.216 320 P C 1.086 178.439 177.300 0.088 0.000 1.150 320 P CA 1.337 64.493 63.100 0.093 0.000 0.843 320 P CB 0.385 32.137 31.700 0.088 0.000 0.787 321 L N -0.341 120.919 121.223 0.062 0.000 2.005 321 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 321 L C 2.791 179.697 176.870 0.060 0.000 1.072 321 L CA 1.734 56.604 54.840 0.050 0.000 0.744 321 L CB -1.501 40.575 42.059 0.028 0.000 0.895 321 L HN -0.024 nan 8.230 nan 0.000 0.433 322 S N -0.454 115.284 115.700 0.063 0.000 2.383 322 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 322 S C 1.965 176.663 174.600 0.162 0.000 1.030 322 S CA 1.348 59.623 58.200 0.126 0.000 1.002 322 S CB -0.268 62.966 63.200 0.057 0.000 0.829 322 S HN 0.431 nan 8.310 nan 0.000 0.467 323 Q N 0.162 120.026 119.800 0.107 0.000 2.084 323 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 323 Q C 2.328 178.562 176.000 0.390 0.000 0.978 323 Q CA 1.628 57.567 55.803 0.226 0.000 0.844 323 Q CB -0.388 28.511 28.738 0.269 0.000 0.898 323 Q HN 0.452 nan 8.270 nan 0.000 0.426 324 T N 1.155 115.876 114.554 0.279 0.000 2.737 324 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 324 T C 1.695 176.503 174.700 0.180 0.000 1.038 324 T CA 0.754 63.012 62.100 0.263 0.000 1.144 324 T CB -0.238 68.716 68.868 0.143 0.000 0.866 324 T HN 0.090 nan 8.240 nan 0.000 0.434 325 L N 0.903 122.158 121.223 0.054 0.000 2.042 325 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 325 L C 1.951 178.784 176.870 -0.062 0.000 1.076 325 L CA 1.614 56.358 54.840 -0.161 0.000 0.749 325 L CB -0.961 40.812 42.059 -0.477 0.000 0.893 325 L HN 0.284 nan 8.230 nan 0.000 0.432 326 F N -1.025 118.957 119.950 0.052 0.000 2.046 326 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 326 F C 1.961 177.693 175.800 -0.113 0.000 1.123 326 F CA 1.929 59.968 58.000 0.065 0.000 1.199 326 F CB -0.751 38.182 39.000 -0.111 0.000 0.972 326 F HN 0.104 nan 8.300 nan 0.000 0.474 327 W N -0.153 121.255 121.300 0.180 0.000 2.421 327 W HA -0.120 4.540 4.660 -0.000 0.000 0.270 327 W C 2.080 178.549 176.519 -0.082 0.000 1.233 327 W CA 0.268 57.618 57.345 0.009 0.000 1.226 327 W CB -0.481 29.056 29.460 0.128 0.000 1.121 327 W HN 0.117 nan 8.180 nan 0.000 0.579 328 L N -0.205 121.091 121.223 0.123 0.000 2.027 328 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 328 L C 2.361 179.208 176.870 -0.037 0.000 1.074 328 L CA 1.521 56.383 54.840 0.037 0.000 0.745 328 L CB -1.264 40.788 42.059 -0.012 0.000 0.898 328 L HN 0.011 nan 8.230 nan 0.000 0.433 329 L N -1.365 119.785 121.223 -0.121 0.000 2.042 329 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 329 L C 2.347 179.113 176.870 -0.174 0.000 1.076 329 L CA 1.720 56.475 54.840 -0.143 0.000 0.749 329 L CB -0.568 41.391 42.059 -0.167 0.000 0.893 329 L HN 0.084 nan 8.230 nan 0.000 0.432 330 V N 0.116 119.856 119.914 -0.291 0.000 2.287 330 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 330 V C 2.798 178.851 176.094 -0.068 0.000 1.053 330 V CA 1.796 63.960 62.300 -0.226 0.000 1.027 330 V CB -1.472 30.239 31.823 -0.187 0.000 0.646 330 V HN 0.626 nan 8.190 nan 0.000 0.447 331 A N 0.273 123.096 122.820 0.005 0.000 1.972 331 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 331 A C 2.143 179.737 177.584 0.017 0.000 1.169 331 A CA 1.901 53.952 52.037 0.024 0.000 0.635 331 A CB -0.783 18.242 19.000 0.042 0.000 0.810 331 A HN 0.578 nan 8.150 nan 0.000 0.446 332 N N 0.527 119.232 118.700 0.008 0.000 2.069 332 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 332 N C 1.582 177.105 175.510 0.021 0.000 1.031 332 N CA 1.885 54.954 53.050 0.032 0.000 0.852 332 N CB -0.452 38.060 38.487 0.041 0.000 1.018 332 N HN 0.507 nan 8.380 nan 0.000 0.423 333 L N -0.072 121.132 121.223 -0.033 0.000 2.056 333 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 333 L C 2.344 179.197 176.870 -0.028 0.000 1.078 333 L CA 0.428 55.212 54.840 -0.093 0.000 0.749 333 L CB -0.466 41.451 42.059 -0.236 0.000 0.901 333 L HN 0.173 nan 8.230 nan 0.000 0.433 334 L N 0.158 121.373 121.223 -0.014 0.000 2.042 334 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 334 L C 2.295 179.230 176.870 0.108 0.000 1.076 334 L CA 1.810 56.669 54.840 0.031 0.000 0.749 334 L CB -0.380 41.689 42.059 0.016 0.000 0.893 334 L HN 0.115 nan 8.230 nan 0.000 0.432 335 I N -1.430 119.213 120.570 0.121 0.000 2.163 335 I HA -0.337 3.833 4.170 -0.000 0.000 0.240 335 I C 2.393 178.642 176.117 0.220 0.000 1.081 335 I CA 1.337 62.779 61.300 0.236 0.000 1.353 335 I CB -0.336 37.781 38.000 0.196 0.000 1.054 335 I HN 0.225 nan 8.210 nan 0.000 0.407 336 L N 0.169 121.459 121.223 0.111 0.000 2.043 336 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 336 L C 2.635 179.557 176.870 0.086 0.000 1.075 336 L CA 1.707 56.584 54.840 0.062 0.000 0.752 336 L CB -0.940 41.135 42.059 0.027 0.000 0.891 336 L HN 0.298 nan 8.230 nan 0.000 0.432 337 T N -1.424 113.217 114.554 0.144 0.000 2.708 337 T HA -0.258 4.092 4.350 -0.000 0.000 0.266 337 T C 1.296 176.091 174.700 0.159 0.000 1.037 337 T CA 1.626 63.831 62.100 0.174 0.000 1.146 337 T CB -0.444 68.538 68.868 0.189 0.000 0.865 337 T HN 0.538 nan 8.240 nan 0.000 0.435 338 W N 2.375 123.666 121.300 -0.015 0.000 2.317 338 W HA -0.168 4.492 4.660 -0.000 0.000 0.318 338 W C 1.712 178.149 176.519 -0.137 0.000 1.227 338 W CA 0.701 58.006 57.345 -0.067 0.000 1.269 338 W CB -0.839 28.583 29.460 -0.063 0.000 1.155 338 W HN 0.066 nan 8.180 nan 0.000 0.484 339 I N 1.460 121.778 120.570 -0.420 0.000 2.151 339 I HA -0.256 3.913 4.170 -0.000 0.000 0.243 339 I C 2.597 178.442 176.117 -0.454 0.000 1.080 339 I CA 2.066 62.941 61.300 -0.709 0.000 1.339 339 I CB -2.087 35.677 38.000 -0.393 0.000 1.039 339 I HN 0.268 nan 8.210 nan 0.000 0.409 340 G N 0.603 109.298 108.800 -0.176 0.000 2.475 340 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 340 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 340 G C 1.699 176.635 174.900 0.060 0.000 1.125 340 G CA 1.336 46.453 45.100 0.028 0.000 0.755 340 G HN 0.561 nan 8.290 nan 0.000 0.565 341 S N -0.885 114.765 115.700 -0.084 0.000 2.527 341 S HA 0.160 4.630 4.470 -0.000 0.000 0.222 341 S C 0.974 175.451 174.600 -0.205 0.000 0.985 341 S CA 0.164 58.314 58.200 -0.084 0.000 0.921 341 S CB 0.082 63.261 63.200 -0.033 0.000 0.772 341 S HN 0.284 nan 8.310 nan 0.000 0.529 342 Q N 2.291 121.827 119.800 -0.441 0.000 2.214 342 Q HA 0.514 4.854 4.340 -0.000 0.000 0.251 342 Q C -2.645 173.195 176.000 -0.267 0.000 0.936 342 Q CA -2.608 52.850 55.803 -0.576 0.000 0.894 342 Q CB 0.662 28.418 28.738 -1.637 0.000 1.252 342 Q HN 0.244 nan 8.270 nan 0.000 0.448 343 P HA 0.050 nan 4.420 nan 0.000 0.272 343 P C -0.273 177.077 177.300 0.084 0.000 1.223 343 P CA -0.245 62.891 63.100 0.059 0.000 0.784 343 P CB 0.595 32.368 31.700 0.122 0.000 0.923 344 V N 2.821 122.765 119.914 0.050 0.000 2.324 344 V HA 0.088 4.208 4.120 -0.000 0.000 0.244 344 V C 0.727 176.861 176.094 0.068 0.000 1.144 344 V CA 0.844 63.163 62.300 0.031 0.000 1.158 344 V CB -1.788 30.031 31.823 -0.005 0.000 1.254 344 V HN 0.563 nan 8.190 nan 0.000 0.492 345 E N 1.045 121.313 120.200 0.114 0.000 2.437 345 E HA 0.366 4.716 4.350 -0.000 0.000 0.280 345 E C -1.194 175.440 176.600 0.057 0.000 1.044 345 E CA -1.112 55.340 56.400 0.086 0.000 0.826 345 E CB 1.883 31.626 29.700 0.072 0.000 1.358 345 E HN 0.661 nan 8.360 nan 0.000 0.459 346 H N 2.310 121.333 119.070 -0.078 0.000 2.707 346 H HA 0.146 4.702 4.556 -0.000 0.000 0.359 346 H C -1.554 173.585 175.328 -0.315 0.000 1.113 346 H CA -1.226 54.745 56.048 -0.129 0.000 1.422 346 H CB 0.971 30.680 29.762 -0.089 0.000 1.443 346 H HN 0.233 nan 8.280 nan 0.000 0.591 347 P HA -0.040 nan 4.420 nan 0.000 0.251 347 P C 1.126 178.246 177.300 -0.300 0.000 1.223 347 P CA 0.562 63.014 63.100 -1.079 0.000 0.796 347 P CB 0.172 31.349 31.700 -0.873 0.000 1.068 348 F N 0.750 120.554 119.950 -0.243 0.000 2.043 348 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 348 F C 2.483 178.176 175.800 -0.178 0.000 1.118 348 F CA 0.706 58.545 58.000 -0.267 0.000 1.202 348 F CB -1.010 37.811 39.000 -0.298 0.000 0.965 348 F HN -0.214 nan 8.300 nan 0.000 0.482 349 I N -0.054 120.578 120.570 0.104 0.000 2.068 349 I HA -0.364 3.805 4.170 -0.000 0.000 0.238 349 I C 2.400 178.544 176.117 0.045 0.000 1.046 349 I CA 1.519 62.848 61.300 0.049 0.000 1.306 349 I CB -0.526 37.509 38.000 0.059 0.000 1.023 349 I HN 0.129 nan 8.210 nan 0.000 0.399 350 I N 1.040 121.660 120.570 0.084 0.000 2.127 350 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 350 I C 2.322 178.478 176.117 0.065 0.000 1.075 350 I CA 1.705 63.054 61.300 0.081 0.000 1.334 350 I CB -0.359 37.718 38.000 0.129 0.000 1.040 350 I HN 0.138 nan 8.210 nan 0.000 0.405 351 I N 0.473 121.083 120.570 0.068 0.000 2.151 351 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 351 I C 2.614 178.766 176.117 0.059 0.000 1.080 351 I CA 1.663 63.015 61.300 0.086 0.000 1.339 351 I CB -1.598 36.483 38.000 0.134 0.000 1.039 351 I HN 0.417 nan 8.210 nan 0.000 0.409 352 G N 0.302 109.107 108.800 0.009 0.000 2.491 352 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 352 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 352 G C 1.540 176.447 174.900 0.011 0.000 1.180 352 G CA 0.736 45.821 45.100 -0.024 0.000 0.774 352 G HN 0.456 nan 8.290 nan 0.000 0.562 353 Q N -0.681 119.130 119.800 0.017 0.000 2.112 353 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 353 Q C 2.775 178.811 176.000 0.060 0.000 0.987 353 Q CA 1.335 57.158 55.803 0.034 0.000 0.858 353 Q CB -0.248 28.507 28.738 0.028 0.000 0.905 353 Q HN 0.368 nan 8.270 nan 0.000 0.420 354 M N 0.208 119.845 119.600 0.062 0.000 2.066 354 M HA -0.139 4.341 4.480 -0.000 0.000 0.259 354 M C 2.462 178.815 176.300 0.087 0.000 1.074 354 M CA 1.684 57.027 55.300 0.072 0.000 1.114 354 M CB -1.378 31.265 32.600 0.071 0.000 1.306 354 M HN 0.275 nan 8.290 nan 0.000 0.411 355 A N 0.210 123.081 122.820 0.085 0.000 1.903 355 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 355 A C 2.509 180.163 177.584 0.117 0.000 1.191 355 A CA 2.661 54.752 52.037 0.091 0.000 0.638 355 A CB -1.070 17.977 19.000 0.079 0.000 0.823 355 A HN 0.546 nan 8.150 nan 0.000 0.451 356 S N -0.717 115.053 115.700 0.117 0.000 2.351 356 S HA -0.159 4.311 4.470 -0.000 0.000 0.220 356 S C 1.883 176.674 174.600 0.317 0.000 1.035 356 S CA 1.471 59.789 58.200 0.197 0.000 1.031 356 S CB -0.565 62.736 63.200 0.169 0.000 0.928 356 S HN 0.488 nan 8.310 nan 0.000 0.433 357 L N 1.902 123.259 121.223 0.224 0.000 2.013 357 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 357 L C 2.495 179.486 176.870 0.200 0.000 1.073 357 L CA 2.136 57.103 54.840 0.212 0.000 0.753 357 L CB -1.270 40.859 42.059 0.117 0.000 0.890 357 L HN 0.340 nan 8.230 nan 0.000 0.432 358 S N -1.715 114.072 115.700 0.145 0.000 2.359 358 S HA -0.344 4.126 4.470 -0.000 0.000 0.222 358 S C 2.087 176.744 174.600 0.096 0.000 1.038 358 S CA 1.728 59.987 58.200 0.098 0.000 1.051 358 S CB -0.823 62.425 63.200 0.080 0.000 0.944 358 S HN 0.609 nan 8.310 nan 0.000 0.433 359 Y N 1.151 121.432 120.300 -0.031 0.000 2.014 359 Y HA -0.249 4.301 4.550 -0.000 0.000 0.272 359 Y C 1.872 177.663 175.900 -0.182 0.000 1.164 359 Y CA 2.380 60.386 58.100 -0.156 0.000 1.114 359 Y CB -1.080 37.212 38.460 -0.282 0.000 0.961 359 Y HN 0.390 nan 8.280 nan 0.000 0.489 360 F N -0.394 119.567 119.950 0.018 0.000 2.333 360 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 360 F C 2.361 178.104 175.800 -0.095 0.000 1.083 360 F CA 1.671 59.613 58.000 -0.097 0.000 1.395 360 F CB -0.685 38.346 39.000 0.052 0.000 1.056 360 F HN 0.049 nan 8.300 nan 0.000 0.529 361 T N 0.289 114.893 114.554 0.082 0.000 2.809 361 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 361 T C 2.100 176.769 174.700 -0.053 0.000 1.039 361 T CA 1.040 63.157 62.100 0.029 0.000 1.141 361 T CB -0.314 68.571 68.868 0.028 0.000 0.869 361 T HN 0.162 nan 8.240 nan 0.000 0.437 362 I N 1.031 121.530 120.570 -0.118 0.000 2.264 362 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 362 I C 2.174 178.224 176.117 -0.111 0.000 1.111 362 I CA 1.270 62.443 61.300 -0.211 0.000 1.382 362 I CB -0.452 37.392 38.000 -0.260 0.000 1.060 362 I HN 0.193 nan 8.210 nan 0.000 0.418 363 L N -0.107 121.061 121.223 -0.091 0.000 2.095 363 L HA -0.099 4.241 4.340 -0.000 0.000 0.204 363 L C 2.352 179.246 176.870 0.040 0.000 1.080 363 L CA 1.027 55.870 54.840 0.005 0.000 0.759 363 L CB -0.252 41.671 42.059 -0.227 0.000 0.914 363 L HN 0.242 nan 8.230 nan 0.000 0.439 364 L N -1.172 120.067 121.223 0.028 0.000 2.307 364 L HA 0.021 4.361 4.340 -0.000 0.000 0.211 364 L C 1.949 178.845 176.870 0.043 0.000 1.099 364 L CA 0.778 55.650 54.840 0.054 0.000 0.816 364 L CB 0.173 42.279 42.059 0.079 0.000 0.952 364 L HN 0.214 nan 8.230 nan 0.000 0.455 365 I N -1.675 118.909 120.570 0.023 0.000 3.739 365 I HA -0.056 4.114 4.170 -0.000 0.000 0.272 365 I C 2.050 178.159 176.117 -0.013 0.000 1.167 365 I CA 0.086 61.391 61.300 0.009 0.000 1.386 365 I CB 0.162 38.163 38.000 0.002 0.000 1.490 365 I HN -0.022 nan 8.210 nan 0.000 0.452 366 L N 0.450 121.634 121.223 -0.065 0.000 1.994 366 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 366 L C 2.631 179.437 176.870 -0.107 0.000 1.071 366 L CA 1.954 56.718 54.840 -0.126 0.000 0.745 366 L CB -0.782 41.135 42.059 -0.238 0.000 0.892 366 L HN 0.169 nan 8.230 nan 0.000 0.431 367 F N 0.746 120.655 119.950 -0.068 0.000 2.043 367 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 367 F C 0.170 175.917 175.800 -0.088 0.000 1.118 367 F CA 1.982 59.930 58.000 -0.086 0.000 1.202 367 F CB -1.620 37.313 39.000 -0.112 0.000 0.965 367 F HN 0.149 nan 8.300 nan 0.000 0.482 368 P HA -0.142 nan 4.420 nan 0.000 0.215 368 P C 1.404 178.719 177.300 0.026 0.000 1.153 368 P CA 2.090 65.218 63.100 0.046 0.000 0.853 368 P CB -0.377 31.346 31.700 0.039 0.000 0.788 369 T N 1.228 115.794 114.554 0.020 0.000 2.622 369 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 369 T C 1.944 176.644 174.700 0.001 0.000 1.047 369 T CA 1.318 63.421 62.100 0.004 0.000 1.159 369 T CB -0.696 68.167 68.868 -0.008 0.000 0.863 369 T HN -0.041 nan 8.240 nan 0.000 0.422 370 I N 1.696 122.264 120.570 -0.004 0.000 2.335 370 I HA -0.107 4.062 4.170 -0.000 0.000 0.251 370 I C 2.820 178.943 176.117 0.010 0.000 1.129 370 I CA 1.255 62.553 61.300 -0.003 0.000 1.402 370 I CB -1.948 36.042 38.000 -0.018 0.000 1.069 370 I HN 0.332 nan 8.210 nan 0.000 0.424 371 G N 0.299 109.106 108.800 0.012 0.000 2.421 371 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 371 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 371 G C 1.706 176.597 174.900 -0.016 0.000 1.171 371 G CA 1.324 46.409 45.100 -0.025 0.000 0.775 371 G HN 0.312 nan 8.290 nan 0.000 0.543 372 T N 1.061 115.611 114.554 -0.006 0.000 2.674 372 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 372 T C 2.255 176.965 174.700 0.017 0.000 1.039 372 T CA 1.268 63.372 62.100 0.007 0.000 1.150 372 T CB -0.310 68.563 68.868 0.009 0.000 0.864 372 T HN 0.124 nan 8.240 nan 0.000 0.427 373 L N 1.417 122.648 121.223 0.012 0.000 1.990 373 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 373 L C 2.301 179.183 176.870 0.020 0.000 1.072 373 L CA 1.928 56.776 54.840 0.013 0.000 0.755 373 L CB -0.783 41.280 42.059 0.006 0.000 0.889 373 L HN 0.278 nan 8.230 nan 0.000 0.432 374 E N -0.732 119.481 120.200 0.021 0.000 2.118 374 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 374 E C 1.916 178.547 176.600 0.051 0.000 0.992 374 E CA 1.238 57.656 56.400 0.030 0.000 0.804 374 E CB -0.090 29.627 29.700 0.028 0.000 0.741 374 E HN 0.552 nan 8.360 nan 0.000 0.458 375 N N 0.677 119.415 118.700 0.063 0.000 2.120 375 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 375 N C 1.438 177.014 175.510 0.110 0.000 1.024 375 N CA 1.050 54.173 53.050 0.121 0.000 0.852 375 N CB -0.069 38.480 38.487 0.104 0.000 1.003 375 N HN 0.149 nan 8.380 nan 0.000 0.424 376 K N 0.332 120.770 120.400 0.062 0.000 2.097 376 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 376 K C 1.945 178.552 176.600 0.012 0.000 1.050 376 K CA 0.838 57.149 56.287 0.040 0.000 0.938 376 K CB -0.103 32.413 32.500 0.027 0.000 0.718 376 K HN 0.177 nan 8.250 nan 0.000 0.442 377 M N 0.599 120.205 119.600 0.010 0.000 2.460 377 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 377 M C 1.614 177.891 176.300 -0.038 0.000 1.071 377 M CA 1.117 56.411 55.300 -0.009 0.000 1.096 377 M CB 0.025 32.626 32.600 0.001 0.000 1.408 377 M HN 0.103 nan 8.290 nan 0.000 0.463 378 L N -0.442 120.755 121.223 -0.043 0.000 2.591 378 L HA 0.033 4.373 4.340 -0.000 0.000 0.228 378 L C 0.431 177.122 176.870 -0.298 0.000 1.133 378 L CA -0.015 54.736 54.840 -0.148 0.000 0.880 378 L CB -0.284 41.721 42.059 -0.091 0.000 1.033 378 L HN 0.424 nan 8.230 nan 0.000 0.450 379 N N -1.179 117.424 118.700 -0.162 0.000 2.815 379 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 379 N C -0.552 174.878 175.510 -0.134 0.000 1.114 379 N CA 0.585 53.550 53.050 -0.142 0.000 0.717 379 N CB -1.413 36.974 38.487 -0.166 0.000 1.074 379 N HN 0.357 nan 8.380 nan 0.000 0.555 380 Y N 0.000 120.301 120.300 0.002 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 380 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758