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 1zsv_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMTKTWTLKK HFVGYPTNSD FELKTSELPP LKNGEVLLEA LFLTVDPYMR DATA SEQUENCE VAAKRLKEGD TMMGQQVAKV VESKNVALPK GTIVLASPGW TTHSISDGKD DATA SEQUENCE LEKLLTEWPD TIPLSLALGT VGMPGLTAYF GLLEICGVKG GETVMVNAAA DATA SEQUENCE GAVGSVVGQI AKLKGCKVVG AVGSDEKVAY LQKLGFDVVF NYKTVESLEE DATA SEQUENCE TLKKASPDGY DCYFDNVGGE FSNTVIGQMK KFGRIAICGA ISTYNRTGPL DATA SEQUENCE PPGPPPEIVI YQELRMEAFV VYRWQGDARQ KALKDLLKWV LEGKIQYKEY DATA SEQUENCE IIEGFENMPA AFMGMLKGDN LGKTIVKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.523 174.600 -0.129 0.000 1.055 2 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 2 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 3 M N 2.700 122.177 119.600 -0.204 0.000 2.644 3 M HA 0.608 5.087 4.480 -0.000 0.000 0.304 3 M C -0.297 175.821 176.300 -0.303 0.000 1.215 3 M CA -0.601 54.580 55.300 -0.199 0.000 0.871 3 M CB 1.713 34.218 32.600 -0.158 0.000 1.740 3 M HN 0.671 nan 8.290 nan 0.000 0.464 4 T N 1.516 115.964 114.554 -0.178 0.000 2.993 4 T HA 0.492 4.841 4.350 -0.000 0.000 0.312 4 T C -1.328 173.324 174.700 -0.080 0.000 1.115 4 T CA -0.725 61.305 62.100 -0.117 0.000 1.027 4 T CB 1.559 70.407 68.868 -0.032 0.000 1.116 4 T HN 0.620 nan 8.240 nan 0.000 0.464 5 K N 2.933 123.274 120.400 -0.098 0.000 2.156 5 K HA 0.663 4.983 4.320 -0.000 0.000 0.271 5 K C -0.709 175.911 176.600 0.034 0.000 0.995 5 K CA -0.774 55.482 56.287 -0.051 0.000 0.890 5 K CB 1.743 34.246 32.500 0.005 0.000 1.073 5 K HN 0.554 nan 8.250 nan 0.000 0.454 6 T N 1.636 116.253 114.554 0.105 0.000 2.921 6 T HA 0.241 4.591 4.350 -0.000 0.000 0.297 6 T C -1.148 173.621 174.700 0.116 0.000 1.013 6 T CA -0.757 61.481 62.100 0.230 0.000 0.990 6 T CB 0.592 69.541 68.868 0.136 0.000 1.023 6 T HN 0.415 nan 8.240 nan 0.000 0.447 7 W N 3.228 124.777 121.300 0.415 0.000 2.335 7 W HA 0.458 5.118 4.660 -0.000 0.000 0.306 7 W C 1.028 177.641 176.519 0.157 0.000 1.216 7 W CA -0.446 57.073 57.345 0.290 0.000 1.237 7 W CB 0.835 30.556 29.460 0.436 0.000 1.243 7 W HN 0.687 nan 8.180 nan 0.000 0.493 8 T N 0.660 115.438 114.554 0.374 0.000 2.940 8 T HA 0.580 4.930 4.350 -0.000 0.000 0.288 8 T C -1.112 173.646 174.700 0.097 0.000 1.045 8 T CA -1.113 61.073 62.100 0.142 0.000 1.018 8 T CB 1.550 70.458 68.868 0.067 0.000 1.151 8 T HN 0.219 nan 8.240 nan 0.000 0.529 9 L N 1.836 122.990 121.223 -0.115 0.000 2.282 9 L HA 0.449 4.789 4.340 -0.000 0.000 0.287 9 L C 1.394 178.130 176.870 -0.224 0.000 1.075 9 L CA -0.052 54.611 54.840 -0.295 0.000 0.839 9 L CB 0.239 41.998 42.059 -0.499 0.000 1.219 9 L HN 0.880 nan 8.230 nan 0.000 0.434 10 K N 2.133 122.449 120.400 -0.140 0.000 2.057 10 K HA -0.022 4.297 4.320 -0.000 0.000 0.206 10 K C -0.053 176.460 176.600 -0.144 0.000 1.050 10 K CA 0.830 57.066 56.287 -0.084 0.000 0.935 10 K CB 0.336 32.844 32.500 0.014 0.000 0.715 10 K HN 0.336 nan 8.250 nan 0.000 0.439 11 K N 0.173 120.441 120.400 -0.221 0.000 2.501 11 K HA 0.179 4.499 4.320 -0.000 0.000 0.252 11 K C -1.651 174.730 176.600 -0.363 0.000 0.934 11 K CA -0.770 55.397 56.287 -0.200 0.000 0.797 11 K CB 1.269 33.727 32.500 -0.070 0.000 1.270 11 K HN 0.217 nan 8.250 nan 0.000 0.431 12 H N 2.344 121.262 119.070 -0.253 0.000 3.034 12 H HA 0.108 4.664 4.556 -0.000 0.000 0.324 12 H C 0.254 175.463 175.328 -0.200 0.000 1.015 12 H CA 0.688 56.531 56.048 -0.342 0.000 1.429 12 H CB 0.071 29.703 29.762 -0.215 0.000 1.429 12 H HN 0.351 nan 8.280 nan 0.000 0.585 13 F N 1.766 121.719 119.950 0.006 0.000 2.563 13 F HA 0.046 4.572 4.527 -0.000 0.000 0.363 13 F C 0.738 176.550 175.800 0.019 0.000 1.123 13 F CA -0.203 57.793 58.000 -0.008 0.000 1.307 13 F CB 0.125 39.123 39.000 -0.003 0.000 1.115 13 F HN 0.108 nan 8.300 nan 0.000 0.592 14 V N 2.822 122.872 119.914 0.226 0.000 2.380 14 V HA 0.659 4.779 4.120 -0.000 0.000 0.286 14 V C 0.450 176.600 176.094 0.093 0.000 1.015 14 V CA -0.222 62.152 62.300 0.124 0.000 0.834 14 V CB 0.606 32.482 31.823 0.088 0.000 1.009 14 V HN 1.203 nan 8.190 nan 0.000 0.428 15 G N 4.720 113.548 108.800 0.047 0.000 2.528 15 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.262 15 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.262 15 G C -0.325 174.517 174.900 -0.097 0.000 1.200 15 G CA 0.025 45.112 45.100 -0.022 0.000 0.951 15 G HN 0.614 nan 8.290 nan 0.000 0.566 16 Y N 2.555 122.832 120.300 -0.039 0.000 2.480 16 Y HA 0.401 4.950 4.550 -0.000 0.000 0.338 16 Y C -1.153 174.644 175.900 -0.173 0.000 1.220 16 Y CA -0.335 57.687 58.100 -0.130 0.000 1.430 16 Y CB 0.200 38.588 38.460 -0.119 0.000 1.311 16 Y HN 0.346 nan 8.280 nan 0.000 0.575 17 P HA 0.006 nan 4.420 nan 0.000 0.269 17 P C -0.474 176.850 177.300 0.041 0.000 1.211 17 P CA 0.062 62.978 63.100 -0.307 0.000 0.781 17 P CB 0.480 31.843 31.700 -0.563 0.000 0.877 18 T N -2.310 112.332 114.554 0.147 0.000 2.907 18 T HA 0.334 4.684 4.350 -0.000 0.000 0.290 18 T C 1.027 175.915 174.700 0.313 0.000 1.066 18 T CA -0.777 61.429 62.100 0.177 0.000 1.012 18 T CB 0.891 69.836 68.868 0.127 0.000 1.184 18 T HN 0.087 nan 8.240 nan 0.000 0.522 19 N N 1.184 120.028 118.700 0.240 0.000 2.137 19 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 19 N C 2.069 177.785 175.510 0.343 0.000 1.017 19 N CA 1.817 55.035 53.050 0.280 0.000 0.859 19 N CB -0.563 38.016 38.487 0.154 0.000 1.002 19 N HN 0.830 nan 8.380 nan 0.000 0.428 20 S N -0.085 115.754 115.700 0.232 0.000 2.515 20 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 20 S C 0.998 175.691 174.600 0.154 0.000 0.987 20 S CA 0.588 58.897 58.200 0.181 0.000 0.936 20 S CB 0.042 63.315 63.200 0.120 0.000 0.766 20 S HN 0.109 nan 8.310 nan 0.000 0.528 21 D N 0.503 120.986 120.400 0.140 0.000 2.363 21 D HA 0.224 4.864 4.640 -0.000 0.000 0.220 21 D C -0.378 175.776 176.300 -0.242 0.000 0.994 21 D CA 0.459 54.419 54.000 -0.065 0.000 0.890 21 D CB -0.046 40.736 40.800 -0.031 0.000 0.906 21 D HN 0.426 nan 8.370 nan 0.000 0.530 22 F N 0.116 120.188 119.950 0.203 0.000 2.579 22 F HA 0.413 4.940 4.527 -0.000 0.000 0.324 22 F C 0.272 176.293 175.800 0.368 0.000 1.058 22 F CA -1.072 57.091 58.000 0.272 0.000 0.944 22 F CB 2.152 41.290 39.000 0.230 0.000 1.245 22 F HN -0.403 nan 8.300 nan 0.000 0.477 23 E N 1.777 122.362 120.200 0.642 0.000 2.291 23 E HA 0.409 4.759 4.350 -0.000 0.000 0.276 23 E C -2.050 174.621 176.600 0.119 0.000 0.896 23 E CA -0.905 55.707 56.400 0.354 0.000 0.774 23 E CB 1.969 31.770 29.700 0.167 0.000 1.227 23 E HN 0.552 nan 8.360 nan 0.000 0.413 24 L N 4.476 125.513 121.223 -0.310 0.000 2.313 24 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 24 L C -0.940 175.774 176.870 -0.259 0.000 1.092 24 L CA 0.264 54.700 54.840 -0.673 0.000 0.831 24 L CB 0.399 41.901 42.059 -0.928 0.000 1.159 24 L HN 0.427 nan 8.230 nan 0.000 0.442 25 K N 3.675 123.967 120.400 -0.178 0.000 2.324 25 K HA 0.522 4.842 4.320 -0.000 0.000 0.253 25 K C -0.673 175.885 176.600 -0.070 0.000 0.932 25 K CA -0.738 55.500 56.287 -0.083 0.000 0.799 25 K CB 1.816 34.295 32.500 -0.035 0.000 1.154 25 K HN 0.500 nan 8.250 nan 0.000 0.425 26 T N 0.689 115.208 114.554 -0.057 0.000 2.902 26 T HA 0.386 4.736 4.350 -0.000 0.000 0.283 26 T C -0.414 174.261 174.700 -0.042 0.000 1.009 26 T CA -0.438 61.631 62.100 -0.051 0.000 1.051 26 T CB 1.389 70.226 68.868 -0.051 0.000 0.999 26 T HN 0.496 nan 8.240 nan 0.000 0.474 27 S N 0.417 116.089 115.700 -0.046 0.000 2.547 27 S HA 0.604 5.074 4.470 -0.000 0.000 0.270 27 S C -1.242 173.328 174.600 -0.050 0.000 1.150 27 S CA -0.588 57.589 58.200 -0.038 0.000 0.850 27 S CB 1.240 64.425 63.200 -0.025 0.000 1.118 27 S HN 0.895 nan 8.310 nan 0.000 0.461 28 E N 2.638 122.813 120.200 -0.042 0.000 2.156 28 E HA 0.656 5.006 4.350 -0.000 0.000 0.279 28 E C -0.693 175.884 176.600 -0.039 0.000 0.965 28 E CA -0.525 55.846 56.400 -0.048 0.000 0.789 28 E CB 0.823 30.498 29.700 -0.040 0.000 1.098 28 E HN 0.652 nan 8.360 nan 0.000 0.397 29 L N 3.553 124.748 121.223 -0.046 0.000 2.375 29 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 29 L C -1.627 175.227 176.870 -0.025 0.000 1.107 29 L CA -1.736 53.086 54.840 -0.030 0.000 0.806 29 L CB 1.411 43.453 42.059 -0.028 0.000 1.146 29 L HN 0.581 nan 8.230 nan 0.000 0.447 30 P HA 0.193 nan 4.420 nan 0.000 0.274 30 P C -2.611 174.680 177.300 -0.015 0.000 1.260 30 P CA -1.076 62.016 63.100 -0.015 0.000 0.793 30 P CB -0.575 31.119 31.700 -0.010 0.000 1.048 31 P HA 0.215 nan 4.420 nan 0.000 0.276 31 P C -0.325 176.970 177.300 -0.008 0.000 1.244 31 P CA -0.227 62.866 63.100 -0.012 0.000 0.801 31 P CB 0.611 32.304 31.700 -0.012 0.000 1.006 32 L N 1.603 122.822 121.223 -0.007 0.000 2.410 32 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 32 L C 1.206 178.073 176.870 -0.005 0.000 1.152 32 L CA -0.084 54.753 54.840 -0.005 0.000 0.855 32 L CB -0.142 41.915 42.059 -0.004 0.000 1.129 32 L HN 0.324 nan 8.230 nan 0.000 0.463 33 K N 2.014 122.411 120.400 -0.005 0.000 2.098 33 K HA 0.216 4.536 4.320 -0.000 0.000 0.244 33 K C -0.080 176.518 176.600 -0.004 0.000 1.014 33 K CA -0.967 55.317 56.287 -0.005 0.000 0.917 33 K CB 0.476 32.973 32.500 -0.004 0.000 1.072 33 K HN 0.411 nan 8.250 nan 0.000 0.477 34 N N 0.518 119.216 118.700 -0.004 0.000 2.412 34 N HA 0.005 4.745 4.740 -0.000 0.000 0.254 34 N C 0.923 176.431 175.510 -0.003 0.000 1.232 34 N CA 1.420 54.468 53.050 -0.004 0.000 0.880 34 N CB 0.775 39.260 38.487 -0.003 0.000 1.076 34 N HN 0.845 nan 8.380 nan 0.000 0.458 35 G N 1.051 109.849 108.800 -0.003 0.000 2.195 35 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 35 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 35 G C -0.019 174.879 174.900 -0.003 0.000 0.984 35 G CA 0.062 45.160 45.100 -0.003 0.000 0.633 35 G HN 0.595 nan 8.290 nan 0.000 0.525 36 E N -0.523 119.675 120.200 -0.003 0.000 2.232 36 E HA 0.671 5.021 4.350 -0.000 0.000 0.264 36 E C 0.101 176.700 176.600 -0.002 0.000 0.973 36 E CA -0.424 55.974 56.400 -0.003 0.000 0.849 36 E CB 2.597 32.296 29.700 -0.002 0.000 1.198 36 E HN 0.807 nan 8.360 nan 0.000 0.407 37 V N -0.713 119.200 119.914 -0.002 0.000 2.962 37 V HA 0.574 4.693 4.120 -0.000 0.000 0.313 37 V C -1.164 174.931 176.094 0.002 0.000 1.099 37 V CA -1.161 61.139 62.300 -0.002 0.000 0.971 37 V CB 1.623 33.443 31.823 -0.005 0.000 1.028 37 V HN 0.481 nan 8.190 nan 0.000 0.430 38 L N 3.888 125.115 121.223 0.006 0.000 2.289 38 L HA 0.678 5.018 4.340 -0.000 0.000 0.285 38 L C -0.730 176.144 176.870 0.007 0.000 1.049 38 L CA -0.216 54.634 54.840 0.017 0.000 0.804 38 L CB 0.974 43.051 42.059 0.030 0.000 1.195 38 L HN 0.752 nan 8.230 nan 0.000 0.428 39 L N 4.887 126.108 121.223 -0.002 0.000 2.313 39 L HA 0.519 4.858 4.340 -0.000 0.000 0.283 39 L C -0.191 176.609 176.870 -0.117 0.000 1.013 39 L CA -0.481 54.333 54.840 -0.044 0.000 0.816 39 L CB 1.710 43.746 42.059 -0.038 0.000 1.236 39 L HN 0.620 nan 8.230 nan 0.000 0.419 40 E N 2.962 123.053 120.200 -0.181 0.000 2.134 40 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 40 E C -0.529 175.894 176.600 -0.296 0.000 0.959 40 E CA -0.739 55.426 56.400 -0.391 0.000 0.783 40 E CB 1.724 31.243 29.700 -0.300 0.000 1.095 40 E HN 0.693 nan 8.360 nan 0.000 0.399 41 A N 5.272 127.890 122.820 -0.337 0.000 2.520 41 A HA 0.093 4.413 4.320 -0.000 0.000 0.245 41 A C 0.758 178.197 177.584 -0.242 0.000 1.072 41 A CA 0.146 52.052 52.037 -0.218 0.000 0.761 41 A CB 0.204 19.098 19.000 -0.177 0.000 1.004 41 A HN 0.857 nan 8.150 nan 0.000 0.499 42 L N 1.044 122.132 121.223 -0.225 0.000 2.362 42 L HA 0.308 4.648 4.340 -0.000 0.000 0.204 42 L C -0.509 175.940 176.870 -0.702 0.000 1.060 42 L CA 0.566 55.139 54.840 -0.444 0.000 0.827 42 L CB 0.033 41.870 42.059 -0.369 0.000 1.027 42 L HN 0.645 nan 8.230 nan 0.000 0.474 43 F N 0.455 120.392 119.950 -0.021 0.000 2.573 43 F HA 0.531 5.057 4.527 -0.000 0.000 0.316 43 F C -0.737 175.064 175.800 0.000 0.000 1.148 43 F CA -0.683 57.314 58.000 -0.005 0.000 0.940 43 F CB 1.577 40.576 39.000 -0.002 0.000 1.214 43 F HN -0.284 nan 8.300 nan 0.000 0.448 44 L N 1.883 123.203 121.223 0.163 0.000 2.334 44 L HA 0.754 5.094 4.340 -0.000 0.000 0.273 44 L C 0.231 177.131 176.870 0.050 0.000 1.013 44 L CA -0.505 54.385 54.840 0.083 0.000 0.816 44 L CB 2.066 44.140 42.059 0.025 0.000 1.278 44 L HN 0.584 nan 8.230 nan 0.000 0.431 45 T N 1.478 116.059 114.554 0.044 0.000 2.925 45 T HA 0.776 5.125 4.350 -0.000 0.000 0.285 45 T C -0.911 173.780 174.700 -0.015 0.000 1.021 45 T CA -0.530 61.602 62.100 0.053 0.000 1.042 45 T CB 1.227 70.172 68.868 0.129 0.000 1.037 45 T HN 0.512 nan 8.240 nan 0.000 0.481 46 V N 1.361 121.284 119.914 0.014 0.000 2.735 46 V HA 0.833 4.953 4.120 -0.000 0.000 0.310 46 V C -1.227 174.970 176.094 0.170 0.000 1.061 46 V CA -0.835 61.503 62.300 0.064 0.000 0.913 46 V CB 2.173 34.034 31.823 0.064 0.000 1.005 46 V HN 0.876 nan 8.190 nan 0.000 0.428 47 D N 3.365 123.881 120.400 0.194 0.000 2.753 47 D HA 0.402 5.041 4.640 -0.000 0.000 0.224 47 D C -2.437 173.991 176.300 0.213 0.000 1.213 47 D CA -1.099 53.024 54.000 0.205 0.000 0.833 47 D CB 2.919 43.884 40.800 0.276 0.000 1.607 47 D HN 0.259 nan 8.370 nan 0.000 0.463 48 P HA -0.173 nan 4.420 nan 0.000 0.218 48 P C 1.515 179.023 177.300 0.347 0.000 1.148 48 P CA 1.195 64.494 63.100 0.332 0.000 0.822 48 P CB -0.150 31.738 31.700 0.314 0.000 0.784 49 Y N -1.027 119.447 120.300 0.291 0.000 2.315 49 Y HA -0.149 4.400 4.550 -0.000 0.000 0.288 49 Y C 1.905 177.885 175.900 0.133 0.000 1.154 49 Y CA 1.010 59.203 58.100 0.156 0.000 1.229 49 Y CB -1.761 36.789 38.460 0.150 0.000 0.980 49 Y HN -0.115 nan 8.280 nan 0.000 0.540 50 M N 0.079 119.393 119.600 -0.476 0.000 2.279 50 M HA -0.112 4.367 4.480 -0.000 0.000 0.264 50 M C 2.228 178.626 176.300 0.164 0.000 1.062 50 M CA 1.736 56.869 55.300 -0.278 0.000 1.099 50 M CB -0.300 32.036 32.600 -0.440 0.000 1.394 50 M HN 0.189 nan 8.290 nan 0.000 0.426 51 R N 0.868 121.599 120.500 0.385 0.000 2.091 51 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 51 R C 1.733 178.133 176.300 0.166 0.000 1.136 51 R CA 1.672 58.008 56.100 0.393 0.000 0.959 51 R CB -0.937 29.518 30.300 0.258 0.000 0.856 51 R HN 0.233 nan 8.270 nan 0.000 0.437 52 V N 0.342 120.206 119.914 -0.083 0.000 2.302 52 V HA -0.067 4.053 4.120 -0.000 0.000 0.243 52 V C 2.281 178.361 176.094 -0.024 0.000 1.036 52 V CA 1.742 63.943 62.300 -0.165 0.000 1.020 52 V CB -0.812 30.746 31.823 -0.441 0.000 0.657 52 V HN 0.515 nan 8.190 nan 0.000 0.453 53 A N 0.026 122.873 122.820 0.045 0.000 2.024 53 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 53 A C 2.336 179.934 177.584 0.023 0.000 1.164 53 A CA 1.966 54.052 52.037 0.081 0.000 0.643 53 A CB -0.649 18.481 19.000 0.217 0.000 0.806 53 A HN 0.581 nan 8.150 nan 0.000 0.451 54 A N -0.192 122.633 122.820 0.009 0.000 2.015 54 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 54 A C 1.981 179.544 177.584 -0.035 0.000 1.163 54 A CA 1.763 53.753 52.037 -0.078 0.000 0.646 54 A CB -0.329 18.618 19.000 -0.089 0.000 0.806 54 A HN 0.515 nan 8.150 nan 0.000 0.448 55 K N -0.512 119.902 120.400 0.024 0.000 2.280 55 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 55 K C 1.950 178.551 176.600 0.002 0.000 1.047 55 K CA 1.178 57.476 56.287 0.019 0.000 0.942 55 K CB -0.110 32.364 32.500 -0.044 0.000 0.739 55 K HN 0.344 nan 8.250 nan 0.000 0.457 56 R N 0.303 120.807 120.500 0.006 0.000 2.276 56 R HA 0.106 4.446 4.340 -0.000 0.000 0.203 56 R C 0.069 176.376 176.300 0.011 0.000 1.017 56 R CA 0.239 56.335 56.100 -0.005 0.000 1.010 56 R CB -0.052 30.243 30.300 -0.008 0.000 0.900 56 R HN 0.069 nan 8.270 nan 0.000 0.469 57 L N 1.027 122.268 121.223 0.030 0.000 2.453 57 L HA 0.184 4.524 4.340 -0.000 0.000 0.261 57 L C 0.384 177.286 176.870 0.053 0.000 1.179 57 L CA -0.410 54.422 54.840 -0.013 0.000 0.813 57 L CB 0.476 42.455 42.059 -0.133 0.000 1.110 57 L HN -0.071 nan 8.230 nan 0.000 0.466 58 K N 1.478 121.871 120.400 -0.012 0.000 2.143 58 K HA 0.284 4.604 4.320 -0.000 0.000 0.272 58 K C -0.449 176.080 176.600 -0.119 0.000 1.001 58 K CA -0.564 55.724 56.287 0.002 0.000 0.915 58 K CB 1.261 33.755 32.500 -0.010 0.000 1.047 58 K HN 0.504 nan 8.250 nan 0.000 0.458 59 E N -0.087 120.025 120.200 -0.147 0.000 2.481 59 E HA 0.011 4.361 4.350 -0.000 0.000 0.263 59 E C 0.906 177.433 176.600 -0.121 0.000 0.992 59 E CA 1.020 57.294 56.400 -0.211 0.000 0.938 59 E CB 0.170 29.776 29.700 -0.156 0.000 0.933 59 E HN 0.864 nan 8.360 nan 0.000 0.453 60 G N 2.984 111.713 108.800 -0.118 0.000 2.284 60 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.230 60 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.230 60 G C -0.002 174.860 174.900 -0.062 0.000 1.021 60 G CA 0.063 45.123 45.100 -0.067 0.000 0.619 60 G HN 0.573 nan 8.290 nan 0.000 0.510 61 D N 1.760 122.105 120.400 -0.092 0.000 2.368 61 D HA 0.477 5.117 4.640 -0.000 0.000 0.240 61 D C 0.930 177.184 176.300 -0.078 0.000 1.169 61 D CA 0.672 54.626 54.000 -0.077 0.000 0.906 61 D CB 0.611 41.356 40.800 -0.092 0.000 1.187 61 D HN 0.192 nan 8.370 nan 0.000 0.435 62 T N 2.124 116.652 114.554 -0.043 0.000 2.901 62 T HA 0.100 4.450 4.350 -0.000 0.000 0.301 62 T C 0.811 175.435 174.700 -0.128 0.000 1.012 62 T CA -0.608 61.479 62.100 -0.021 0.000 1.135 62 T CB 0.351 69.243 68.868 0.039 0.000 0.936 62 T HN 0.089 nan 8.240 nan 0.000 0.539 63 M N 4.480 123.929 119.600 -0.253 0.000 2.252 63 M HA 0.118 4.598 4.480 -0.000 0.000 0.348 63 M C 0.604 176.650 176.300 -0.423 0.000 1.334 63 M CA -0.162 54.757 55.300 -0.636 0.000 1.071 63 M CB 0.073 31.708 32.600 -1.607 0.000 1.763 63 M HN 0.633 nan 8.290 nan 0.000 0.452 64 M N 1.841 121.289 119.600 -0.253 0.000 2.240 64 M HA 0.719 5.199 4.480 -0.000 0.000 0.333 64 M C 0.073 176.499 176.300 0.210 0.000 1.110 64 M CA -0.057 55.253 55.300 0.017 0.000 1.173 64 M CB 0.149 32.797 32.600 0.078 0.000 1.458 64 M HN 0.694 nan 8.290 nan 0.000 0.458 65 G N 1.407 110.399 108.800 0.320 0.000 2.361 65 G HA2 0.227 4.187 3.960 -0.000 0.000 0.299 65 G HA3 0.227 4.187 3.960 -0.000 0.000 0.299 65 G C -2.236 172.842 174.900 0.297 0.000 1.544 65 G CA -0.877 44.465 45.100 0.404 0.000 0.860 65 G HN 1.038 nan 8.290 nan 0.000 0.610 66 Q N -0.399 119.562 119.800 0.268 0.000 2.227 66 Q HA 0.679 5.018 4.340 -0.000 0.000 0.245 66 Q C 0.011 176.102 176.000 0.152 0.000 0.926 66 Q CA -0.574 55.342 55.803 0.189 0.000 0.895 66 Q CB 1.137 29.987 28.738 0.187 0.000 1.230 66 Q HN 0.728 nan 8.270 nan 0.000 0.450 67 Q N -0.040 119.828 119.800 0.113 0.000 2.511 67 Q HA 0.565 4.905 4.340 -0.000 0.000 0.289 67 Q C -1.527 174.513 176.000 0.067 0.000 1.021 67 Q CA -1.025 54.835 55.803 0.096 0.000 0.785 67 Q CB 1.563 30.349 28.738 0.080 0.000 1.472 67 Q HN 0.391 nan 8.270 nan 0.000 0.411 68 V N 1.187 121.153 119.914 0.087 0.000 2.406 68 V HA 0.694 4.813 4.120 -0.000 0.000 0.272 68 V C -0.299 175.810 176.094 0.025 0.000 1.043 68 V CA -0.004 62.334 62.300 0.062 0.000 0.915 68 V CB 0.511 32.428 31.823 0.157 0.000 0.988 68 V HN 0.815 nan 8.190 nan 0.000 0.466 69 A N 5.350 128.159 122.820 -0.018 0.000 2.380 69 A HA 0.776 5.096 4.320 -0.000 0.000 0.315 69 A C -0.503 177.047 177.584 -0.057 0.000 1.101 69 A CA -0.862 51.141 52.037 -0.056 0.000 0.771 69 A CB 1.559 20.524 19.000 -0.057 0.000 1.287 69 A HN 0.678 nan 8.150 nan 0.000 0.436 70 K N 1.176 121.531 120.400 -0.074 0.000 2.182 70 K HA 0.534 4.854 4.320 -0.000 0.000 0.262 70 K C -1.127 175.443 176.600 -0.051 0.000 0.957 70 K CA -0.503 55.749 56.287 -0.058 0.000 0.842 70 K CB 1.446 33.909 32.500 -0.061 0.000 1.099 70 K HN 0.441 nan 8.250 nan 0.000 0.438 71 V N 5.874 125.767 119.914 -0.035 0.000 2.397 71 V HA -0.024 4.096 4.120 -0.000 0.000 0.262 71 V C 1.182 177.265 176.094 -0.019 0.000 1.047 71 V CA -0.019 62.266 62.300 -0.024 0.000 1.003 71 V CB 0.587 32.399 31.823 -0.019 0.000 1.037 71 V HN 0.724 nan 8.190 nan 0.000 0.480 72 V N 1.455 121.361 119.914 -0.013 0.000 3.471 72 V HA 0.277 4.397 4.120 -0.000 0.000 0.258 72 V C 0.528 176.623 176.094 0.002 0.000 1.192 72 V CA 0.515 62.813 62.300 -0.004 0.000 1.116 72 V CB 0.495 32.323 31.823 0.007 0.000 0.792 72 V HN 0.636 nan 8.190 nan 0.000 0.459 73 E N -0.661 119.540 120.200 0.002 0.000 2.321 73 E HA 0.650 5.000 4.350 -0.000 0.000 0.278 73 E C -1.204 175.395 176.600 -0.001 0.000 0.902 73 E CA 0.057 56.458 56.400 0.001 0.000 0.758 73 E CB 2.149 31.852 29.700 0.005 0.000 1.213 73 E HN 0.593 nan 8.360 nan 0.000 0.426 74 S N 2.211 117.909 115.700 -0.003 0.000 2.541 74 S HA 0.544 5.013 4.470 -0.000 0.000 0.280 74 S C -0.525 174.073 174.600 -0.003 0.000 1.112 74 S CA -0.582 57.615 58.200 -0.003 0.000 0.925 74 S CB 1.191 64.389 63.200 -0.004 0.000 1.067 74 S HN 0.501 nan 8.310 nan 0.000 0.479 75 K N 2.254 122.652 120.400 -0.003 0.000 2.564 75 K HA 0.247 4.567 4.320 -0.000 0.000 0.205 75 K C -0.371 176.227 176.600 -0.003 0.000 1.053 75 K CA -0.293 55.992 56.287 -0.003 0.000 1.072 75 K CB 0.384 32.882 32.500 -0.003 0.000 0.822 75 K HN 0.400 nan 8.250 nan 0.000 0.497 76 N N 1.452 120.150 118.700 -0.004 0.000 2.443 76 N HA 0.042 4.782 4.740 -0.000 0.000 0.269 76 N C 0.757 176.265 175.510 -0.004 0.000 0.985 76 N CA -0.191 52.857 53.050 -0.004 0.000 0.921 76 N CB 2.034 40.519 38.487 -0.004 0.000 1.195 76 N HN -0.072 nan 8.380 nan 0.000 0.492 77 V N 2.123 122.035 119.914 -0.003 0.000 3.217 77 V HA 0.115 4.235 4.120 -0.000 0.000 0.264 77 V C 1.772 177.864 176.094 -0.003 0.000 1.135 77 V CA 1.564 63.862 62.300 -0.002 0.000 1.142 77 V CB -0.792 31.030 31.823 -0.002 0.000 0.754 77 V HN 0.578 nan 8.190 nan 0.000 0.484 78 A N 0.576 123.394 122.820 -0.003 0.000 2.066 78 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 78 A C 1.327 178.908 177.584 -0.006 0.000 1.157 78 A CA 1.061 53.096 52.037 -0.004 0.000 0.670 78 A CB -0.390 18.608 19.000 -0.004 0.000 0.804 78 A HN 0.638 nan 8.150 nan 0.000 0.453 79 L N 0.892 122.111 121.223 -0.006 0.000 2.502 79 L HA 0.292 4.631 4.340 -0.000 0.000 0.249 79 L C -2.761 174.104 176.870 -0.008 0.000 1.446 79 L CA -1.805 53.029 54.840 -0.009 0.000 0.887 79 L CB 1.708 43.761 42.059 -0.010 0.000 1.126 79 L HN 0.010 nan 8.230 nan 0.000 0.509 80 P HA 0.098 nan 4.420 nan 0.000 0.273 80 P C -0.503 176.792 177.300 -0.007 0.000 1.250 80 P CA -0.370 62.726 63.100 -0.006 0.000 0.793 80 P CB 0.683 32.381 31.700 -0.004 0.000 1.011 81 K N 0.161 120.557 120.400 -0.006 0.000 2.485 81 K HA 0.220 4.540 4.320 -0.000 0.000 0.277 81 K C 1.311 177.907 176.600 -0.008 0.000 0.990 81 K CA 1.122 57.405 56.287 -0.007 0.000 0.994 81 K CB -0.634 31.863 32.500 -0.005 0.000 0.906 81 K HN 0.866 nan 8.250 nan 0.000 0.488 82 G N 1.836 110.630 108.800 -0.011 0.000 2.284 82 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.230 82 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.230 82 G C 0.247 175.139 174.900 -0.014 0.000 1.021 82 G CA 0.104 45.197 45.100 -0.011 0.000 0.619 82 G HN 0.595 nan 8.290 nan 0.000 0.510 83 T N 3.178 117.722 114.554 -0.016 0.000 2.905 83 T HA 0.402 4.752 4.350 -0.000 0.000 0.299 83 T C 0.540 175.220 174.700 -0.033 0.000 1.024 83 T CA 0.445 62.531 62.100 -0.023 0.000 1.151 83 T CB 1.042 69.897 68.868 -0.021 0.000 0.987 83 T HN 0.299 nan 8.240 nan 0.000 0.535 84 I N 4.501 125.044 120.570 -0.046 0.000 2.359 84 I HA 0.521 4.691 4.170 -0.000 0.000 0.294 84 I C 0.385 176.452 176.117 -0.085 0.000 0.987 84 I CA -0.767 60.494 61.300 -0.064 0.000 1.225 84 I CB 0.908 38.859 38.000 -0.082 0.000 1.366 84 I HN 0.484 nan 8.210 nan 0.000 0.466 85 V N 4.817 124.686 119.914 -0.075 0.000 3.114 85 V HA 0.602 4.721 4.120 -0.000 0.000 0.308 85 V C -0.718 175.337 176.094 -0.064 0.000 1.168 85 V CA -1.029 61.228 62.300 -0.071 0.000 1.015 85 V CB 2.402 34.199 31.823 -0.043 0.000 1.050 85 V HN 0.476 nan 8.190 nan 0.000 0.433 86 L N 2.743 123.930 121.223 -0.059 0.000 2.326 86 L HA 0.854 5.194 4.340 -0.000 0.000 0.278 86 L C 0.407 177.277 176.870 -0.002 0.000 1.092 86 L CA 0.047 54.872 54.840 -0.026 0.000 0.810 86 L CB 1.322 43.369 42.059 -0.021 0.000 1.153 86 L HN 1.101 nan 8.230 nan 0.000 0.439 87 A N 1.899 124.730 122.820 0.019 0.000 2.539 87 A HA 0.677 4.997 4.320 -0.000 0.000 0.296 87 A C -0.490 177.128 177.584 0.057 0.000 1.073 87 A CA -0.463 51.590 52.037 0.027 0.000 0.700 87 A CB 1.800 20.809 19.000 0.015 0.000 1.296 87 A HN 0.532 nan 8.150 nan 0.000 0.405 88 S N 2.435 118.169 115.700 0.056 0.000 2.312 88 S HA 0.305 4.775 4.470 -0.000 0.000 0.211 88 S C -1.888 172.762 174.600 0.085 0.000 1.315 88 S CA -0.617 57.634 58.200 0.085 0.000 1.267 88 S CB 0.223 63.462 63.200 0.065 0.000 1.072 88 S HN 0.658 nan 8.310 nan 0.000 0.490 89 P HA 0.225 nan 4.420 nan 0.000 0.245 89 P C 0.872 178.250 177.300 0.131 0.000 1.212 89 P CA 0.489 63.641 63.100 0.087 0.000 0.774 89 P CB -0.120 31.623 31.700 0.072 0.000 0.999 90 G N 0.252 109.166 108.800 0.190 0.000 2.627 90 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 90 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 90 G C -1.399 173.784 174.900 0.472 0.000 1.331 90 G CA -0.756 44.514 45.100 0.282 0.000 0.891 90 G HN -0.018 nan 8.290 nan 0.000 0.539 91 W N 1.364 122.789 121.300 0.209 0.000 2.110 91 W HA 0.625 5.284 4.660 -0.000 0.000 0.450 91 W C 0.870 177.699 176.519 0.517 0.000 0.893 91 W CA 0.005 57.569 57.345 0.365 0.000 1.688 91 W CB -0.160 29.506 29.460 0.344 0.000 1.779 91 W HN 0.710 nan 8.180 nan 0.000 0.300 92 T N -0.037 114.837 114.554 0.534 0.000 2.982 92 T HA 0.229 4.578 4.350 -0.000 0.000 0.321 92 T C 1.157 175.758 174.700 -0.164 0.000 1.229 92 T CA -0.016 62.196 62.100 0.188 0.000 1.044 92 T CB 1.171 70.130 68.868 0.152 0.000 1.184 92 T HN 0.241 nan 8.240 nan 0.000 0.477 93 T N 1.009 115.265 114.554 -0.497 0.000 2.985 93 T HA 0.160 4.510 4.350 -0.000 0.000 0.266 93 T C 0.385 174.836 174.700 -0.416 0.000 1.076 93 T CA 0.932 62.730 62.100 -0.503 0.000 1.135 93 T CB -0.273 68.342 68.868 -0.421 0.000 0.890 93 T HN 0.697 nan 8.240 nan 0.000 0.480 94 H N 0.375 119.344 119.070 -0.168 0.000 2.894 94 H HA 0.681 5.236 4.556 -0.000 0.000 0.367 94 H C -0.868 174.427 175.328 -0.056 0.000 1.144 94 H CA -0.561 55.427 56.048 -0.100 0.000 1.180 94 H CB 2.140 31.843 29.762 -0.098 0.000 1.758 94 H HN 0.341 nan 8.280 nan 0.000 0.541 95 S N 2.177 117.914 115.700 0.061 0.000 2.537 95 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 95 S C -1.298 173.318 174.600 0.027 0.000 1.142 95 S CA -0.872 57.351 58.200 0.038 0.000 0.870 95 S CB 1.064 64.282 63.200 0.029 0.000 1.112 95 S HN 0.504 nan 8.310 nan 0.000 0.466 96 I N 2.405 122.987 120.570 0.021 0.000 2.385 96 I HA 0.620 4.790 4.170 -0.000 0.000 0.294 96 I C 0.202 176.325 176.117 0.009 0.000 0.988 96 I CA -0.340 60.968 61.300 0.013 0.000 1.265 96 I CB 1.898 39.904 38.000 0.009 0.000 1.388 96 I HN 0.738 nan 8.210 nan 0.000 0.480 97 S N 2.975 118.678 115.700 0.004 0.000 2.541 97 S HA 0.242 4.712 4.470 -0.000 0.000 0.280 97 S C 0.100 174.700 174.600 -0.001 0.000 1.112 97 S CA -0.779 57.422 58.200 0.002 0.000 0.925 97 S CB 1.314 64.514 63.200 0.001 0.000 1.067 97 S HN 0.737 nan 8.310 nan 0.000 0.479 98 D N 2.304 122.703 120.400 -0.001 0.000 2.340 98 D HA 0.207 4.846 4.640 -0.000 0.000 0.220 98 D C 1.329 177.627 176.300 -0.003 0.000 1.039 98 D CA 0.920 54.918 54.000 -0.003 0.000 0.866 98 D CB -0.168 40.630 40.800 -0.003 0.000 0.913 98 D HN 1.045 nan 8.370 nan 0.000 0.523 99 G N 1.712 110.510 108.800 -0.004 0.000 2.284 99 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.230 99 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.230 99 G C 0.979 175.876 174.900 -0.005 0.000 1.021 99 G CA 0.295 45.393 45.100 -0.005 0.000 0.619 99 G HN 0.529 nan 8.290 nan 0.000 0.510 100 K N 0.861 121.259 120.400 -0.004 0.000 2.387 100 K HA 0.244 4.564 4.320 -0.000 0.000 0.198 100 K C 0.547 177.144 176.600 -0.005 0.000 1.022 100 K CA 0.790 57.074 56.287 -0.004 0.000 1.128 100 K CB 0.335 32.832 32.500 -0.004 0.000 0.853 100 K HN 0.437 nan 8.250 nan 0.000 0.523 101 D N 1.202 121.599 120.400 -0.005 0.000 2.462 101 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 101 D C 0.231 176.530 176.300 -0.002 0.000 1.173 101 D CA -0.301 53.695 54.000 -0.006 0.000 0.831 101 D CB 0.137 40.934 40.800 -0.006 0.000 1.001 101 D HN 0.132 nan 8.370 nan 0.000 0.499 102 L N -0.120 121.102 121.223 -0.003 0.000 2.303 102 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 102 L C -0.231 176.635 176.870 -0.006 0.000 1.011 102 L CA -0.926 53.911 54.840 -0.005 0.000 0.818 102 L CB 2.608 44.661 42.059 -0.009 0.000 1.326 102 L HN -0.142 nan 8.230 nan 0.000 0.435 103 E N 1.567 121.759 120.200 -0.012 0.000 2.265 103 E HA 0.275 4.625 4.350 -0.000 0.000 0.262 103 E C -1.252 175.323 176.600 -0.041 0.000 0.889 103 E CA -0.656 55.734 56.400 -0.017 0.000 0.789 103 E CB 1.753 31.449 29.700 -0.007 0.000 1.221 103 E HN 0.424 nan 8.360 nan 0.000 0.414 104 K N 2.794 123.170 120.400 -0.040 0.000 2.380 104 K HA 0.182 4.501 4.320 -0.000 0.000 0.267 104 K C 0.286 176.833 176.600 -0.088 0.000 0.990 104 K CA -0.062 56.189 56.287 -0.061 0.000 0.946 104 K CB 0.605 33.081 32.500 -0.039 0.000 0.937 104 K HN 0.424 nan 8.250 nan 0.000 0.491 105 L N 2.545 123.678 121.223 -0.150 0.000 2.472 105 L HA 0.136 4.476 4.340 -0.000 0.000 0.260 105 L C 0.502 177.331 176.870 -0.068 0.000 1.209 105 L CA -0.616 54.092 54.840 -0.220 0.000 0.817 105 L CB -0.015 41.744 42.059 -0.500 0.000 1.106 105 L HN 0.446 nan 8.230 nan 0.000 0.479 106 L N 1.168 122.404 121.223 0.022 0.000 2.593 106 L HA -0.118 4.222 4.340 -0.000 0.000 0.287 106 L C 1.568 178.518 176.870 0.134 0.000 1.243 106 L CA 0.187 55.100 54.840 0.121 0.000 0.890 106 L CB 0.223 42.428 42.059 0.243 0.000 1.134 106 L HN 0.759 nan 8.230 nan 0.000 0.502 107 T N 0.532 115.137 114.554 0.084 0.000 2.759 107 T HA -0.157 4.192 4.350 -0.000 0.000 0.269 107 T C 1.338 176.097 174.700 0.099 0.000 1.042 107 T CA 1.663 63.807 62.100 0.073 0.000 1.140 107 T CB -0.163 68.731 68.868 0.043 0.000 0.864 107 T HN 0.764 nan 8.240 nan 0.000 0.455 108 E N 0.503 120.761 120.200 0.097 0.000 2.416 108 E HA -0.060 4.290 4.350 -0.000 0.000 0.189 108 E C 0.127 176.787 176.600 0.099 0.000 1.091 108 E CA -0.295 56.147 56.400 0.071 0.000 0.889 108 E CB -0.281 29.432 29.700 0.023 0.000 1.015 108 E HN 0.602 nan 8.360 nan 0.000 0.479 109 W N 4.171 125.457 121.300 -0.024 0.000 2.446 109 W HA 0.210 4.869 4.660 -0.000 0.000 0.316 109 W C -2.359 174.148 176.519 -0.020 0.000 1.376 109 W CA -1.778 55.550 57.345 -0.027 0.000 1.300 109 W CB 0.698 30.142 29.460 -0.027 0.000 1.351 109 W HN -0.004 nan 8.180 nan 0.000 0.530 110 P HA 0.222 nan 4.420 nan 0.000 0.279 110 P C 0.254 177.520 177.300 -0.056 0.000 1.252 110 P CA 0.201 63.219 63.100 -0.137 0.000 0.811 110 P CB 0.815 32.396 31.700 -0.198 0.000 1.035 111 D N -0.446 119.973 120.400 0.032 0.000 2.348 111 D HA -0.099 4.541 4.640 -0.000 0.000 0.216 111 D C 1.453 177.768 176.300 0.025 0.000 0.970 111 D CA 1.494 55.535 54.000 0.069 0.000 0.889 111 D CB -0.643 40.197 40.800 0.068 0.000 0.912 111 D HN 0.587 nan 8.370 nan 0.000 0.524 112 T N -1.749 112.788 114.554 -0.028 0.000 3.067 112 T HA 0.192 4.541 4.350 -0.000 0.000 0.261 112 T C 1.016 175.696 174.700 -0.032 0.000 1.110 112 T CA 0.448 62.535 62.100 -0.023 0.000 1.113 112 T CB -0.765 68.084 68.868 -0.031 0.000 0.917 112 T HN 0.711 nan 8.240 nan 0.000 0.499 113 I N -0.505 119.995 120.570 -0.117 0.000 2.607 113 I HA 0.659 4.829 4.170 -0.000 0.000 0.305 113 I C -2.773 173.317 176.117 -0.045 0.000 0.995 113 I CA -3.322 57.887 61.300 -0.151 0.000 1.148 113 I CB 1.385 39.139 38.000 -0.410 0.000 1.323 113 I HN -0.250 nan 8.210 nan 0.000 0.461 114 P HA 0.183 nan 4.420 nan 0.000 0.271 114 P C 0.531 177.878 177.300 0.078 0.000 1.218 114 P CA -0.314 62.776 63.100 -0.017 0.000 0.780 114 P CB 1.306 32.945 31.700 -0.102 0.000 0.901 115 L N 1.404 122.651 121.223 0.039 0.000 2.141 115 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 115 L C 2.309 179.109 176.870 -0.116 0.000 1.094 115 L CA 1.801 56.678 54.840 0.062 0.000 0.763 115 L CB -0.730 41.378 42.059 0.082 0.000 0.908 115 L HN 0.432 nan 8.230 nan 0.000 0.437 116 S N -0.370 115.066 115.700 -0.440 0.000 2.500 116 S HA -0.105 4.365 4.470 -0.000 0.000 0.239 116 S C 1.827 176.345 174.600 -0.138 0.000 0.989 116 S CA 0.570 58.519 58.200 -0.419 0.000 0.951 116 S CB -0.494 62.260 63.200 -0.744 0.000 0.759 116 S HN 0.372 nan 8.310 nan 0.000 0.523 117 L N 0.803 122.000 121.223 -0.044 0.000 2.265 117 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 117 L C 2.850 179.827 176.870 0.178 0.000 1.117 117 L CA 1.162 56.024 54.840 0.037 0.000 0.782 117 L CB -0.854 41.183 42.059 -0.038 0.000 0.914 117 L HN 0.499 nan 8.230 nan 0.000 0.441 118 A N -0.361 122.547 122.820 0.147 0.000 2.168 118 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 118 A C 1.976 179.576 177.584 0.025 0.000 1.152 118 A CA 0.793 52.834 52.037 0.007 0.000 0.716 118 A CB -0.254 18.531 19.000 -0.359 0.000 0.794 118 A HN 0.439 nan 8.150 nan 0.000 0.465 119 L N -1.920 119.327 121.223 0.039 0.000 2.640 119 L HA 0.286 4.626 4.340 -0.000 0.000 0.230 119 L C 1.557 178.487 176.870 0.100 0.000 1.123 119 L CA 0.276 55.161 54.840 0.076 0.000 0.900 119 L CB 0.234 42.338 42.059 0.074 0.000 1.146 119 L HN 0.445 nan 8.230 nan 0.000 0.484 120 G N -1.180 107.674 108.800 0.090 0.000 3.190 120 G HA2 0.054 4.013 3.960 -0.000 0.000 0.191 120 G HA3 0.054 4.013 3.960 -0.000 0.000 0.191 120 G C 0.777 175.741 174.900 0.106 0.000 1.523 120 G CA 0.532 45.693 45.100 0.102 0.000 0.842 120 G HN -0.127 nan 8.290 nan 0.000 0.782 121 T N 0.826 115.437 114.554 0.096 0.000 2.699 121 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 121 T C 1.410 176.165 174.700 0.091 0.000 1.036 121 T CA 1.548 63.710 62.100 0.103 0.000 1.147 121 T CB -0.194 68.740 68.868 0.110 0.000 0.862 121 T HN 0.122 nan 8.240 nan 0.000 0.446 122 V N 1.237 121.211 119.914 0.099 0.000 2.776 122 V HA 0.664 4.784 4.120 -0.000 0.000 0.332 122 V C 0.671 176.859 176.094 0.157 0.000 1.201 122 V CA -0.104 62.275 62.300 0.133 0.000 1.401 122 V CB -0.083 31.846 31.823 0.177 0.000 1.552 122 V HN 0.546 nan 8.190 nan 0.000 0.605 123 G N -0.144 108.721 108.800 0.109 0.000 2.604 123 G HA2 0.315 4.275 3.960 -0.000 0.000 0.242 123 G HA3 0.315 4.275 3.960 -0.000 0.000 0.242 123 G C 0.351 175.317 174.900 0.109 0.000 1.208 123 G CA 0.079 45.241 45.100 0.102 0.000 0.912 123 G HN -0.080 nan 8.290 nan 0.000 0.502 124 M N 0.703 120.379 119.600 0.127 0.000 2.132 124 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 124 M C -0.677 175.701 176.300 0.129 0.000 1.065 124 M CA 1.854 57.231 55.300 0.130 0.000 1.122 124 M CB -1.557 31.136 32.600 0.156 0.000 1.365 124 M HN 0.200 nan 8.290 nan 0.000 0.411 125 P HA -0.039 nan 4.420 nan 0.000 0.216 125 P C 1.511 178.899 177.300 0.146 0.000 1.153 125 P CA 2.018 65.211 63.100 0.155 0.000 0.848 125 P CB -0.620 31.173 31.700 0.156 0.000 0.787 126 G N -0.167 108.708 108.800 0.124 0.000 2.422 126 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 126 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 126 G C 1.527 176.485 174.900 0.097 0.000 1.146 126 G CA 0.423 45.589 45.100 0.110 0.000 0.769 126 G HN 0.216 nan 8.290 nan 0.000 0.547 127 L N 0.582 121.854 121.223 0.082 0.000 2.083 127 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 127 L C 3.199 180.209 176.870 0.233 0.000 1.083 127 L CA 1.551 56.440 54.840 0.082 0.000 0.752 127 L CB -0.678 41.475 42.059 0.157 0.000 0.899 127 L HN 0.196 nan 8.230 nan 0.000 0.433 128 T N -0.207 114.511 114.554 0.274 0.000 2.708 128 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 128 T C 2.007 177.003 174.700 0.493 0.000 1.037 128 T CA 1.336 63.698 62.100 0.437 0.000 1.146 128 T CB -0.272 68.801 68.868 0.341 0.000 0.865 128 T HN 0.455 nan 8.240 nan 0.000 0.435 129 A N 0.646 123.641 122.820 0.291 0.000 1.858 129 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 129 A C 2.099 179.730 177.584 0.079 0.000 1.190 129 A CA 1.723 53.828 52.037 0.113 0.000 0.617 129 A CB -1.212 17.772 19.000 -0.028 0.000 0.827 129 A HN 0.613 nan 8.150 nan 0.000 0.443 130 Y N -0.801 119.432 120.300 -0.112 0.000 2.097 130 Y HA -0.275 4.274 4.550 -0.000 0.000 0.282 130 Y C 2.006 177.670 175.900 -0.395 0.000 1.152 130 Y CA 2.408 60.345 58.100 -0.273 0.000 1.136 130 Y CB -0.334 37.882 38.460 -0.407 0.000 0.975 130 Y HN 0.268 nan 8.280 nan 0.000 0.498 131 F N -0.136 119.776 119.950 -0.063 0.000 2.293 131 F HA 0.088 4.615 4.527 -0.000 0.000 0.297 131 F C 2.553 177.986 175.800 -0.611 0.000 1.089 131 F CA 1.106 58.764 58.000 -0.571 0.000 1.377 131 F CB -1.151 36.995 39.000 -1.423 0.000 1.051 131 F HN 0.117 nan 8.300 nan 0.000 0.511 132 G N 0.069 108.659 108.800 -0.350 0.000 2.421 132 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 132 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 132 G C 1.679 176.519 174.900 -0.101 0.000 1.171 132 G CA 0.992 45.694 45.100 -0.664 0.000 0.775 132 G HN 0.304 nan 8.290 nan 0.000 0.543 133 L N 0.164 121.454 121.223 0.111 0.000 2.023 133 L HA 0.217 4.556 4.340 -0.000 0.000 0.205 133 L C 2.689 179.502 176.870 -0.096 0.000 1.073 133 L CA 1.332 56.201 54.840 0.048 0.000 0.745 133 L CB -0.313 41.717 42.059 -0.048 0.000 0.900 133 L HN 0.180 nan 8.230 nan 0.000 0.435 134 L N -1.181 119.910 121.223 -0.220 0.000 2.179 134 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 134 L C 2.336 179.125 176.870 -0.135 0.000 1.096 134 L CA 0.811 55.502 54.840 -0.248 0.000 0.779 134 L CB -0.442 41.321 42.059 -0.493 0.000 0.922 134 L HN 0.335 nan 8.230 nan 0.000 0.443 135 E N -0.394 119.745 120.200 -0.100 0.000 2.244 135 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 135 E C 2.033 178.653 176.600 0.033 0.000 0.939 135 E CA 0.536 56.951 56.400 0.026 0.000 0.884 135 E CB 0.481 30.272 29.700 0.152 0.000 0.850 135 E HN 0.278 nan 8.360 nan 0.000 0.481 136 I N 0.588 121.122 120.570 -0.060 0.000 2.512 136 I HA -0.122 4.048 4.170 -0.000 0.000 0.247 136 I C 2.358 178.463 176.117 -0.020 0.000 1.094 136 I CA 0.591 61.859 61.300 -0.053 0.000 1.427 136 I CB -0.693 37.184 38.000 -0.205 0.000 1.149 136 I HN 0.085 nan 8.210 nan 0.000 0.438 137 C N 0.492 119.777 119.300 -0.026 0.000 2.429 137 C HA 0.115 4.575 4.460 -0.000 0.000 0.277 137 C C 1.880 176.883 174.990 0.022 0.000 1.262 137 C CA 0.998 60.033 59.018 0.029 0.000 1.733 137 C CB -1.552 26.229 27.740 0.069 0.000 2.010 137 C HN 0.785 nan 8.230 nan 0.000 0.483 138 G N 0.445 109.243 108.800 -0.005 0.000 2.225 138 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.264 138 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.264 138 G C 0.092 174.983 174.900 -0.015 0.000 1.060 138 G CA 0.406 45.501 45.100 -0.008 0.000 0.833 138 G HN 1.205 nan 8.290 nan 0.000 0.498 139 V N -2.969 116.929 119.914 -0.028 0.000 2.843 139 V HA 0.635 4.755 4.120 -0.000 0.000 0.305 139 V C 1.158 177.223 176.094 -0.048 0.000 1.065 139 V CA 0.384 62.666 62.300 -0.030 0.000 1.116 139 V CB 1.492 33.290 31.823 -0.041 0.000 0.968 139 V HN 0.127 nan 8.190 nan 0.000 0.487 140 K N 2.411 122.789 120.400 -0.038 0.000 2.387 140 K HA 0.403 4.723 4.320 -0.000 0.000 0.197 140 K C 0.749 177.321 176.600 -0.046 0.000 1.127 140 K CA 0.875 57.140 56.287 -0.037 0.000 0.950 140 K CB 0.944 33.431 32.500 -0.022 0.000 1.017 140 K HN 1.513 nan 8.250 nan 0.000 0.519 141 G N -0.775 107.996 108.800 -0.049 0.000 2.764 141 G HA2 0.265 4.225 3.960 -0.000 0.000 0.678 141 G HA3 0.265 4.225 3.960 -0.000 0.000 0.678 141 G C 0.380 175.255 174.900 -0.040 0.000 1.341 141 G CA -0.051 45.017 45.100 -0.054 0.000 0.836 141 G HN 0.348 nan 8.290 nan 0.000 0.632 142 G N 0.514 109.288 108.800 -0.043 0.000 2.241 142 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.244 142 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.244 142 G C 0.390 175.273 174.900 -0.029 0.000 0.998 142 G CA 1.123 46.203 45.100 -0.034 0.000 0.621 142 G HN 1.196 nan 8.290 nan 0.000 0.519 143 E N 0.917 121.101 120.200 -0.025 0.000 2.374 143 E HA 0.532 4.881 4.350 -0.000 0.000 0.260 143 E C -0.010 176.584 176.600 -0.010 0.000 1.101 143 E CA 0.468 56.863 56.400 -0.009 0.000 0.907 143 E CB 0.635 30.340 29.700 0.008 0.000 1.014 143 E HN 0.134 nan 8.360 nan 0.000 0.427 144 T N 1.633 116.189 114.554 0.005 0.000 2.753 144 T HA 0.353 4.703 4.350 -0.000 0.000 0.297 144 T C -0.672 174.115 174.700 0.145 0.000 0.981 144 T CA -0.648 61.464 62.100 0.020 0.000 0.956 144 T CB 0.491 69.307 68.868 -0.086 0.000 0.936 144 T HN 0.089 nan 8.240 nan 0.000 0.463 145 V N 4.671 124.676 119.914 0.153 0.000 2.435 145 V HA 0.493 4.613 4.120 -0.000 0.000 0.290 145 V C 0.054 176.309 176.094 0.268 0.000 1.030 145 V CA -1.010 61.408 62.300 0.196 0.000 0.881 145 V CB 1.477 33.342 31.823 0.071 0.000 0.983 145 V HN 0.840 nan 8.190 nan 0.000 0.445 146 M N 6.243 126.021 119.600 0.297 0.000 2.157 146 M HA 0.638 5.118 4.480 -0.000 0.000 0.354 146 M C -1.015 175.469 176.300 0.307 0.000 1.170 146 M CA 0.019 55.433 55.300 0.191 0.000 1.060 146 M CB 1.343 33.853 32.600 -0.150 0.000 1.615 146 M HN 0.525 nan 8.290 nan 0.000 0.460 147 V N 7.432 127.484 119.914 0.230 0.000 2.577 147 V HA 0.684 4.804 4.120 -0.000 0.000 0.303 147 V C -1.207 174.982 176.094 0.157 0.000 1.042 147 V CA -0.562 61.868 62.300 0.217 0.000 0.872 147 V CB 1.722 33.596 31.823 0.083 0.000 0.998 147 V HN 1.080 nan 8.190 nan 0.000 0.423 148 N N 5.388 124.155 118.700 0.111 0.000 2.502 148 N HA 0.694 5.434 4.740 -0.000 0.000 0.280 148 N C 0.375 175.804 175.510 -0.135 0.000 1.223 148 N CA -0.087 52.880 53.050 -0.138 0.000 0.966 148 N CB 1.082 39.286 38.487 -0.471 0.000 1.203 148 N HN 1.755 nan 8.380 nan 0.000 0.565 149 A N -2.124 120.551 122.820 -0.240 0.000 2.511 149 A HA -0.078 4.242 4.320 -0.000 0.000 0.297 149 A C 1.169 178.729 177.584 -0.040 0.000 1.476 149 A CA 1.037 52.997 52.037 -0.128 0.000 0.757 149 A CB -2.115 16.822 19.000 -0.105 0.000 1.072 149 A HN 1.268 nan 8.150 nan 0.000 0.413 150 A N -1.014 121.779 122.820 -0.045 0.000 2.218 150 A HA 0.530 4.849 4.320 -0.000 0.000 0.209 150 A C 1.888 179.445 177.584 -0.046 0.000 1.168 150 A CA 1.453 53.495 52.037 0.009 0.000 0.804 150 A CB -0.189 18.856 19.000 0.075 0.000 0.834 150 A HN 2.101 nan 8.150 nan 0.000 0.482 151 A N -0.389 122.413 122.820 -0.030 0.000 2.387 151 A HA 0.523 4.843 4.320 -0.000 0.000 0.234 151 A C 1.246 178.905 177.584 0.124 0.000 1.253 151 A CA 0.467 52.547 52.037 0.072 0.000 0.894 151 A CB -0.536 18.542 19.000 0.130 0.000 0.963 151 A HN 0.569 nan 8.150 nan 0.000 0.508 152 G N -2.042 106.800 108.800 0.070 0.000 2.599 152 G HA2 0.427 4.387 3.960 -0.000 0.000 0.264 152 G HA3 0.427 4.387 3.960 -0.000 0.000 0.264 152 G C 1.135 176.099 174.900 0.106 0.000 1.200 152 G CA 0.090 45.236 45.100 0.076 0.000 0.896 152 G HN 0.505 nan 8.290 nan 0.000 0.536 153 A N -0.110 122.778 122.820 0.114 0.000 1.908 153 A HA -0.032 4.287 4.320 -0.000 0.000 0.218 153 A C 2.478 180.136 177.584 0.122 0.000 1.181 153 A CA 2.097 54.212 52.037 0.131 0.000 0.627 153 A CB -0.559 18.524 19.000 0.138 0.000 0.818 153 A HN 0.519 nan 8.150 nan 0.000 0.445 154 V N -0.374 119.611 119.914 0.119 0.000 2.255 154 V HA -0.088 4.032 4.120 -0.000 0.000 0.243 154 V C 2.871 178.962 176.094 -0.006 0.000 1.038 154 V CA 1.823 64.182 62.300 0.098 0.000 1.008 154 V CB -1.572 30.361 31.823 0.184 0.000 0.645 154 V HN 0.575 nan 8.190 nan 0.000 0.449 155 G N 0.501 109.304 108.800 0.005 0.000 2.442 155 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 155 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 155 G C 1.828 176.760 174.900 0.053 0.000 1.141 155 G CA 1.546 46.626 45.100 -0.033 0.000 0.763 155 G HN 0.641 nan 8.290 nan 0.000 0.554 156 S N -0.026 115.733 115.700 0.098 0.000 2.436 156 S HA 0.008 4.477 4.470 -0.000 0.000 0.228 156 S C 2.226 176.908 174.600 0.136 0.000 1.014 156 S CA 1.084 59.378 58.200 0.156 0.000 0.950 156 S CB -0.112 63.152 63.200 0.107 0.000 0.784 156 S HN 0.117 nan 8.310 nan 0.000 0.504 157 V N 1.865 121.818 119.914 0.065 0.000 2.379 157 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 157 V C 2.630 178.674 176.094 -0.082 0.000 1.044 157 V CA 1.307 63.623 62.300 0.026 0.000 1.036 157 V CB -0.882 30.976 31.823 0.057 0.000 0.664 157 V HN 0.416 nan 8.190 nan 0.000 0.453 158 V N 1.406 121.207 119.914 -0.188 0.000 2.282 158 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 158 V C 2.702 178.602 176.094 -0.323 0.000 1.057 158 V CA 2.442 64.532 62.300 -0.349 0.000 1.032 158 V CB -1.583 29.820 31.823 -0.699 0.000 0.645 158 V HN 0.608 nan 8.190 nan 0.000 0.447 159 G N -1.303 107.306 108.800 -0.320 0.000 2.440 159 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.218 159 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.218 159 G C 1.514 176.075 174.900 -0.564 0.000 1.154 159 G CA 0.905 45.568 45.100 -0.728 0.000 0.767 159 G HN 0.578 nan 8.290 nan 0.000 0.552 160 Q N -0.480 119.169 119.800 -0.252 0.000 2.187 160 Q HA 0.151 4.491 4.340 -0.000 0.000 0.199 160 Q C 2.578 178.403 176.000 -0.293 0.000 0.957 160 Q CA 0.456 56.141 55.803 -0.196 0.000 0.857 160 Q CB -0.031 28.669 28.738 -0.063 0.000 0.929 160 Q HN 0.524 nan 8.270 nan 0.000 0.453 161 I N 0.633 121.021 120.570 -0.304 0.000 2.315 161 I HA -0.227 3.942 4.170 -0.000 0.000 0.248 161 I C 2.373 178.262 176.117 -0.380 0.000 1.117 161 I CA 0.837 61.886 61.300 -0.419 0.000 1.404 161 I CB -0.302 37.504 38.000 -0.324 0.000 1.071 161 I HN 0.131 nan 8.210 nan 0.000 0.419 162 A N 0.592 123.219 122.820 -0.321 0.000 1.933 162 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 162 A C 2.275 179.701 177.584 -0.263 0.000 1.175 162 A CA 1.464 53.337 52.037 -0.273 0.000 0.628 162 A CB -0.278 18.564 19.000 -0.264 0.000 0.814 162 A HN 0.172 nan 8.150 nan 0.000 0.444 163 K N -0.129 120.095 120.400 -0.293 0.000 2.025 163 K HA -0.083 4.236 4.320 -0.000 0.000 0.207 163 K C 1.861 178.327 176.600 -0.223 0.000 1.049 163 K CA 1.554 57.699 56.287 -0.237 0.000 0.933 163 K CB -0.885 31.483 32.500 -0.220 0.000 0.714 163 K HN 0.649 nan 8.250 nan 0.000 0.438 164 L N -0.605 120.443 121.223 -0.293 0.000 2.465 164 L HA 0.081 4.420 4.340 -0.000 0.000 0.224 164 L C 1.316 178.016 176.870 -0.282 0.000 1.145 164 L CA 1.437 56.087 54.840 -0.317 0.000 0.834 164 L CB -0.166 41.599 42.059 -0.490 0.000 0.944 164 L HN -0.186 nan 8.230 nan 0.000 0.451 165 K N 1.116 121.358 120.400 -0.263 0.000 2.404 165 K HA 0.338 4.657 4.320 -0.000 0.000 0.194 165 K C 1.107 177.626 176.600 -0.135 0.000 1.023 165 K CA 0.629 56.804 56.287 -0.187 0.000 1.094 165 K CB 0.043 32.431 32.500 -0.187 0.000 0.841 165 K HN 0.510 nan 8.250 nan 0.000 0.523 166 G N 1.876 110.593 108.800 -0.139 0.000 2.303 166 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 166 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 166 G C 0.059 174.903 174.900 -0.093 0.000 1.106 166 G CA -0.068 44.969 45.100 -0.104 0.000 0.900 166 G HN 0.241 nan 8.290 nan 0.000 0.495 167 C N -0.232 119.002 119.300 -0.111 0.000 2.399 167 C HA 0.773 5.233 4.460 -0.000 0.000 0.348 167 C C 0.822 175.757 174.990 -0.092 0.000 1.183 167 C CA -1.123 57.840 59.018 -0.092 0.000 2.023 167 C CB 1.743 29.425 27.740 -0.097 0.000 2.361 167 C HN 0.713 nan 8.230 nan 0.000 0.521 168 K N 1.160 121.522 120.400 -0.063 0.000 2.322 168 K HA 0.518 4.838 4.320 -0.000 0.000 0.283 168 K C -1.262 175.309 176.600 -0.047 0.000 1.042 168 K CA -0.050 56.207 56.287 -0.049 0.000 0.958 168 K CB 0.473 32.955 32.500 -0.030 0.000 0.984 168 K HN 0.569 nan 8.250 nan 0.000 0.473 169 V N 5.081 124.950 119.914 -0.074 0.000 2.444 169 V HA 0.282 4.402 4.120 -0.000 0.000 0.294 169 V C -0.691 175.422 176.094 0.031 0.000 1.022 169 V CA -0.973 61.256 62.300 -0.119 0.000 0.850 169 V CB 1.685 33.230 31.823 -0.463 0.000 0.992 169 V HN 0.539 nan 8.190 nan 0.000 0.426 170 V N 3.615 123.624 119.914 0.157 0.000 2.459 170 V HA 0.885 5.004 4.120 -0.000 0.000 0.295 170 V C 0.594 176.836 176.094 0.247 0.000 1.029 170 V CA -0.226 62.239 62.300 0.275 0.000 0.874 170 V CB 1.747 33.828 31.823 0.430 0.000 0.985 170 V HN 0.974 nan 8.190 nan 0.000 0.438 171 G N 2.776 111.721 108.800 0.243 0.000 2.617 171 G HA2 0.764 4.724 3.960 -0.000 0.000 0.306 171 G HA3 0.764 4.724 3.960 -0.000 0.000 0.306 171 G C -0.998 173.752 174.900 -0.250 0.000 1.360 171 G CA -0.356 44.840 45.100 0.161 0.000 0.983 171 G HN 1.087 nan 8.290 nan 0.000 0.496 172 A N 1.126 123.764 122.820 -0.304 0.000 2.371 172 A HA 0.890 5.210 4.320 -0.000 0.000 0.311 172 A C -1.121 176.329 177.584 -0.224 0.000 1.068 172 A CA -0.739 50.969 52.037 -0.549 0.000 0.744 172 A CB 2.239 21.032 19.000 -0.345 0.000 1.239 172 A HN 1.286 nan 8.150 nan 0.000 0.435 173 V N 1.091 120.964 119.914 -0.067 0.000 3.012 173 V HA 0.588 4.708 4.120 -0.000 0.000 0.307 173 V C 0.964 177.192 176.094 0.224 0.000 1.166 173 V CA 0.256 62.575 62.300 0.032 0.000 0.974 173 V CB 2.505 34.286 31.823 -0.071 0.000 1.040 173 V HN 1.278 nan 8.190 nan 0.000 0.428 174 G N 1.897 110.810 108.800 0.189 0.000 3.042 174 G HA2 0.379 4.339 3.960 -0.000 0.000 0.212 174 G HA3 0.379 4.339 3.960 -0.000 0.000 0.212 174 G C 0.349 175.227 174.900 -0.036 0.000 1.166 174 G CA 0.791 45.957 45.100 0.111 0.000 0.767 174 G HN 1.022 nan 8.290 nan 0.000 0.546 175 S N -1.521 114.170 115.700 -0.017 0.000 2.615 175 S HA 0.380 4.850 4.470 -0.000 0.000 0.269 175 S C -0.427 174.166 174.600 -0.013 0.000 1.161 175 S CA -0.563 57.618 58.200 -0.031 0.000 0.817 175 S CB 1.514 64.692 63.200 -0.037 0.000 1.131 175 S HN -0.139 nan 8.310 nan 0.000 0.467 176 D N 0.855 121.247 120.400 -0.013 0.000 2.240 176 D HA 0.073 4.713 4.640 -0.000 0.000 0.206 176 D C 1.901 178.202 176.300 0.003 0.000 0.963 176 D CA 0.979 54.978 54.000 -0.001 0.000 0.863 176 D CB -0.339 40.460 40.800 -0.002 0.000 0.973 176 D HN 0.565 nan 8.370 nan 0.000 0.501 177 E N 1.081 121.279 120.200 -0.003 0.000 2.049 177 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 177 E C 2.086 178.703 176.600 0.028 0.000 1.007 177 E CA 1.130 57.532 56.400 0.003 0.000 0.809 177 E CB -0.368 29.322 29.700 -0.017 0.000 0.749 177 E HN 0.460 nan 8.360 nan 0.000 0.450 178 K N 0.026 120.439 120.400 0.023 0.000 2.063 178 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 178 K C 2.327 178.932 176.600 0.009 0.000 1.048 178 K CA 1.400 57.721 56.287 0.057 0.000 0.928 178 K CB -0.500 32.017 32.500 0.027 0.000 0.713 178 K HN 0.096 nan 8.250 nan 0.000 0.442 179 V N 1.499 121.405 119.914 -0.014 0.000 2.231 179 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 179 V C 2.387 178.459 176.094 -0.037 0.000 1.054 179 V CA 2.194 64.472 62.300 -0.036 0.000 1.015 179 V CB -0.883 30.944 31.823 0.007 0.000 0.638 179 V HN 0.426 nan 8.190 nan 0.000 0.444 180 A N -0.662 122.160 122.820 0.002 0.000 1.884 180 A HA -0.348 3.972 4.320 -0.000 0.000 0.219 180 A C 2.187 179.787 177.584 0.026 0.000 1.197 180 A CA 2.595 54.639 52.037 0.013 0.000 0.637 180 A CB -1.038 17.978 19.000 0.026 0.000 0.827 180 A HN 0.708 nan 8.150 nan 0.000 0.450 181 Y N 0.670 120.915 120.300 -0.092 0.000 2.114 181 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 181 Y C 1.922 177.723 175.900 -0.166 0.000 1.165 181 Y CA 1.975 60.010 58.100 -0.109 0.000 1.148 181 Y CB -0.461 37.938 38.460 -0.101 0.000 0.972 181 Y HN 0.226 nan 8.280 nan 0.000 0.504 182 L N -0.140 120.816 121.223 -0.445 0.000 2.217 182 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 182 L C 2.396 178.998 176.870 -0.446 0.000 1.107 182 L CA 1.200 55.578 54.840 -0.770 0.000 0.783 182 L CB -0.594 40.876 42.059 -0.982 0.000 0.919 182 L HN 0.350 nan 8.230 nan 0.000 0.442 183 Q N 0.500 120.169 119.800 -0.219 0.000 2.079 183 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 183 Q C 2.682 178.647 176.000 -0.060 0.000 0.974 183 Q CA 1.990 57.744 55.803 -0.082 0.000 0.840 183 Q CB -0.229 28.488 28.738 -0.035 0.000 0.898 183 Q HN 0.535 nan 8.270 nan 0.000 0.430 184 K N 1.409 121.765 120.400 -0.074 0.000 2.074 184 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 184 K C 1.712 178.273 176.600 -0.064 0.000 1.048 184 K CA 1.625 57.883 56.287 -0.048 0.000 0.926 184 K CB -1.302 31.190 32.500 -0.014 0.000 0.713 184 K HN 0.240 nan 8.250 nan 0.000 0.444 185 L N -0.499 120.642 121.223 -0.137 0.000 2.622 185 L HA 0.150 4.490 4.340 -0.000 0.000 0.233 185 L C 1.744 178.654 176.870 0.066 0.000 1.156 185 L CA 0.578 55.372 54.840 -0.077 0.000 0.866 185 L CB -0.641 41.303 42.059 -0.192 0.000 0.980 185 L HN 0.675 nan 8.230 nan 0.000 0.448 186 G N -0.106 108.735 108.800 0.069 0.000 2.136 186 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.242 186 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.242 186 G C 0.186 175.179 174.900 0.155 0.000 0.989 186 G CA -0.472 44.677 45.100 0.082 0.000 0.682 186 G HN 0.285 nan 8.290 nan 0.000 0.522 187 F N 1.007 120.907 119.950 -0.085 0.000 2.578 187 F HA 0.200 4.727 4.527 -0.000 0.000 0.376 187 F C 1.756 177.541 175.800 -0.024 0.000 1.085 187 F CA 0.074 58.038 58.000 -0.060 0.000 1.260 187 F CB 0.510 39.470 39.000 -0.066 0.000 1.095 187 F HN 0.113 nan 8.300 nan 0.000 0.573 188 D N 1.680 122.150 120.400 0.117 0.000 2.092 188 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 188 D C -0.118 176.260 176.300 0.130 0.000 0.994 188 D CA 1.448 55.501 54.000 0.088 0.000 0.828 188 D CB 0.051 40.878 40.800 0.045 0.000 0.963 188 D HN 0.064 nan 8.370 nan 0.000 0.450 189 V N 0.645 120.670 119.914 0.185 0.000 2.577 189 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 189 V C -0.467 175.786 176.094 0.265 0.000 1.042 189 V CA -0.867 61.564 62.300 0.219 0.000 0.872 189 V CB 2.336 34.306 31.823 0.246 0.000 0.998 189 V HN -0.171 nan 8.190 nan 0.000 0.423 190 V N 5.150 125.190 119.914 0.210 0.000 2.680 190 V HA 0.770 4.890 4.120 -0.000 0.000 0.309 190 V C -0.682 175.545 176.094 0.222 0.000 1.052 190 V CA -0.680 61.688 62.300 0.114 0.000 0.908 190 V CB 1.624 33.432 31.823 -0.025 0.000 1.001 190 V HN 0.866 nan 8.190 nan 0.000 0.431 191 F N 0.727 120.737 119.950 0.100 0.000 2.645 191 F HA 0.658 5.185 4.527 -0.000 0.000 0.310 191 F C -0.880 174.996 175.800 0.127 0.000 1.102 191 F CA -1.178 56.880 58.000 0.097 0.000 0.952 191 F CB 1.768 40.829 39.000 0.103 0.000 1.326 191 F HN 0.372 nan 8.300 nan 0.000 0.456 192 N N 1.937 120.818 118.700 0.301 0.000 2.406 192 N HA 0.093 4.833 4.740 -0.000 0.000 0.251 192 N C 0.274 175.981 175.510 0.329 0.000 1.069 192 N CA -0.542 52.621 53.050 0.188 0.000 0.947 192 N CB 0.476 39.007 38.487 0.072 0.000 1.111 192 N HN 0.844 nan 8.380 nan 0.000 0.497 193 Y N 3.016 123.489 120.300 0.289 0.000 2.516 193 Y HA 0.212 4.762 4.550 -0.000 0.000 0.291 193 Y C 1.275 177.317 175.900 0.237 0.000 1.131 193 Y CA 0.798 59.145 58.100 0.411 0.000 1.281 193 Y CB 0.093 38.867 38.460 0.523 0.000 1.013 193 Y HN 0.354 nan 8.280 nan 0.000 0.554 194 K N 0.314 120.330 120.400 -0.639 0.000 2.288 194 K HA -0.046 4.273 4.320 -0.000 0.000 0.201 194 K C 1.873 178.382 176.600 -0.152 0.000 1.048 194 K CA 1.537 57.552 56.287 -0.453 0.000 0.956 194 K CB -0.062 32.155 32.500 -0.472 0.000 0.746 194 K HN 0.583 nan 8.250 nan 0.000 0.461 195 T N -1.735 112.778 114.554 -0.068 0.000 2.990 195 T HA 0.069 4.419 4.350 -0.000 0.000 0.250 195 T C 0.805 175.512 174.700 0.011 0.000 1.041 195 T CA -0.310 61.778 62.100 -0.019 0.000 1.010 195 T CB -0.281 68.582 68.868 -0.007 0.000 1.003 195 T HN -0.048 nan 8.240 nan 0.000 0.499 196 V N 0.396 120.338 119.914 0.046 0.000 2.740 196 V HA 0.699 4.819 4.120 -0.000 0.000 0.303 196 V C 1.610 177.701 176.094 -0.004 0.000 1.054 196 V CA 0.226 62.535 62.300 0.015 0.000 1.106 196 V CB -0.160 31.651 31.823 -0.019 0.000 0.957 196 V HN 0.473 nan 8.190 nan 0.000 0.486 197 E N 2.630 122.816 120.200 -0.024 0.000 2.110 197 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 197 E C 1.449 178.031 176.600 -0.029 0.000 0.988 197 E CA 1.391 57.777 56.400 -0.023 0.000 0.804 197 E CB -0.100 29.584 29.700 -0.027 0.000 0.745 197 E HN 1.415 nan 8.360 nan 0.000 0.458 198 S N -1.308 114.361 115.700 -0.052 0.000 2.750 198 S HA 0.389 4.859 4.470 -0.000 0.000 0.276 198 S C 0.416 174.954 174.600 -0.104 0.000 1.165 198 S CA -0.176 57.987 58.200 -0.061 0.000 1.047 198 S CB 1.073 64.236 63.200 -0.061 0.000 1.056 198 S HN 0.423 nan 8.310 nan 0.000 0.481 199 L N 4.791 125.959 121.223 -0.092 0.000 2.043 199 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 199 L C 2.327 179.078 176.870 -0.199 0.000 1.075 199 L CA 2.364 57.110 54.840 -0.156 0.000 0.752 199 L CB -0.679 41.284 42.059 -0.161 0.000 0.891 199 L HN 0.950 nan 8.230 nan 0.000 0.432 200 E N -0.366 119.746 120.200 -0.147 0.000 2.033 200 E HA -0.305 4.045 4.350 -0.000 0.000 0.199 200 E C 2.071 178.605 176.600 -0.110 0.000 1.011 200 E CA 2.049 58.376 56.400 -0.122 0.000 0.815 200 E CB -0.099 29.550 29.700 -0.086 0.000 0.755 200 E HN 0.660 nan 8.360 nan 0.000 0.451 201 E N -0.606 119.532 120.200 -0.104 0.000 2.058 201 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 201 E C 2.097 178.619 176.600 -0.129 0.000 0.997 201 E CA 2.019 58.361 56.400 -0.096 0.000 0.801 201 E CB -0.072 29.578 29.700 -0.083 0.000 0.746 201 E HN 0.280 nan 8.360 nan 0.000 0.450 202 T N 1.290 115.720 114.554 -0.208 0.000 2.665 202 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 202 T C 1.896 176.437 174.700 -0.266 0.000 1.035 202 T CA 1.116 63.019 62.100 -0.327 0.000 1.151 202 T CB -0.308 68.166 68.868 -0.656 0.000 0.862 202 T HN 0.098 nan 8.240 nan 0.000 0.438 203 L N 0.542 121.642 121.223 -0.205 0.000 2.141 203 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 203 L C 2.924 179.856 176.870 0.104 0.000 1.094 203 L CA 1.007 55.847 54.840 -0.000 0.000 0.763 203 L CB -0.464 41.576 42.059 -0.031 0.000 0.908 203 L HN 0.133 nan 8.230 nan 0.000 0.437 204 K N 0.562 120.967 120.400 0.009 0.000 2.103 204 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 204 K C 2.498 179.090 176.600 -0.014 0.000 1.052 204 K CA 1.520 57.810 56.287 0.006 0.000 0.945 204 K CB -0.263 32.224 32.500 -0.022 0.000 0.722 204 K HN 0.482 nan 8.250 nan 0.000 0.443 205 K N -0.163 120.219 120.400 -0.030 0.000 2.228 205 K HA 0.303 4.623 4.320 -0.000 0.000 0.202 205 K C 2.261 178.857 176.600 -0.006 0.000 1.051 205 K CA 1.285 57.555 56.287 -0.028 0.000 0.960 205 K CB -0.861 31.614 32.500 -0.041 0.000 0.743 205 K HN 0.493 nan 8.250 nan 0.000 0.458 206 A N -0.217 122.618 122.820 0.025 0.000 1.968 206 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 206 A C 1.452 179.063 177.584 0.045 0.000 1.169 206 A CA 1.618 53.707 52.037 0.086 0.000 0.638 206 A CB -0.000 19.120 19.000 0.200 0.000 0.812 206 A HN 0.605 nan 8.150 nan 0.000 0.446 207 S N -1.214 114.466 115.700 -0.032 0.000 2.423 207 S HA 0.460 4.929 4.470 -0.000 0.000 0.213 207 S C -2.628 171.854 174.600 -0.196 0.000 1.131 207 S CA -0.885 57.186 58.200 -0.215 0.000 1.155 207 S CB 1.004 63.832 63.200 -0.620 0.000 1.202 207 S HN 0.036 nan 8.310 nan 0.000 0.441 208 P HA 0.023 nan 4.420 nan 0.000 0.223 208 P C 0.785 178.031 177.300 -0.090 0.000 1.151 208 P CA 0.706 63.758 63.100 -0.079 0.000 0.787 208 P CB 0.176 31.843 31.700 -0.055 0.000 0.788 209 D N -1.026 119.302 120.400 -0.120 0.000 2.218 209 D HA 0.070 4.710 4.640 -0.000 0.000 0.204 209 D C 1.260 177.476 176.300 -0.140 0.000 0.976 209 D CA 1.674 55.604 54.000 -0.116 0.000 0.853 209 D CB -0.297 40.425 40.800 -0.130 0.000 0.939 209 D HN 0.131 nan 8.370 nan 0.000 0.481 210 G N -1.633 107.019 108.800 -0.248 0.000 2.610 210 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.304 210 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.304 210 G C -1.209 173.385 174.900 -0.511 0.000 1.309 210 G CA -0.606 44.341 45.100 -0.255 0.000 0.906 210 G HN 0.112 nan 8.290 nan 0.000 0.521 211 Y N 0.578 120.882 120.300 0.007 0.000 2.364 211 Y HA 0.474 5.024 4.550 -0.000 0.000 0.340 211 Y C 1.203 177.131 175.900 0.047 0.000 0.975 211 Y CA -0.623 57.494 58.100 0.029 0.000 1.089 211 Y CB 2.000 40.477 38.460 0.028 0.000 1.192 211 Y HN 0.507 nan 8.280 nan 0.000 0.454 212 D N 1.317 121.812 120.400 0.158 0.000 2.137 212 D HA -0.018 4.621 4.640 -0.000 0.000 0.202 212 D C -0.163 176.239 176.300 0.170 0.000 0.970 212 D CA 1.317 55.396 54.000 0.132 0.000 0.837 212 D CB 0.296 41.147 40.800 0.085 0.000 0.981 212 D HN 0.339 nan 8.370 nan 0.000 0.475 213 C N 0.353 119.779 119.300 0.210 0.000 2.626 213 C HA 0.431 4.890 4.460 -0.000 0.000 0.310 213 C C -0.799 174.380 174.990 0.314 0.000 1.191 213 C CA -1.020 58.130 59.018 0.220 0.000 1.517 213 C CB 1.292 29.131 27.740 0.166 0.000 2.102 213 C HN 0.226 nan 8.230 nan 0.000 0.479 214 Y N 2.009 122.391 120.300 0.137 0.000 2.338 214 Y HA 0.601 5.151 4.550 -0.000 0.000 0.333 214 Y C -1.310 174.691 175.900 0.168 0.000 0.968 214 Y CA -1.849 56.329 58.100 0.130 0.000 1.123 214 Y CB 0.991 39.500 38.460 0.082 0.000 1.165 214 Y HN 0.704 nan 8.280 nan 0.000 0.452 215 F N 6.826 126.764 119.950 -0.021 0.000 2.308 215 F HA 0.324 4.851 4.527 -0.000 0.000 0.370 215 F C -0.581 175.004 175.800 -0.358 0.000 1.100 215 F CA -0.635 57.287 58.000 -0.131 0.000 1.108 215 F CB 0.335 39.338 39.000 0.006 0.000 1.293 215 F HN 0.505 nan 8.300 nan 0.000 0.478 216 D N 4.393 124.439 120.400 -0.589 0.000 2.274 216 D HA 0.216 4.855 4.640 -0.000 0.000 0.239 216 D C 0.053 176.199 176.300 -0.256 0.000 1.104 216 D CA -0.091 53.540 54.000 -0.615 0.000 0.840 216 D CB 0.833 41.148 40.800 -0.808 0.000 1.100 216 D HN 0.484 nan 8.370 nan 0.000 0.477 217 N N 2.378 121.005 118.700 -0.123 0.000 2.273 217 N HA -0.003 4.736 4.740 -0.000 0.000 0.192 217 N C 1.402 176.819 175.510 -0.156 0.000 1.132 217 N CA 0.509 53.517 53.050 -0.069 0.000 0.887 217 N CB 1.133 39.625 38.487 0.009 0.000 1.048 217 N HN 0.444 nan 8.380 nan 0.000 0.490 218 V N -2.673 117.117 119.914 -0.207 0.000 3.151 218 V HA 0.490 4.609 4.120 -0.000 0.000 0.241 218 V C 1.117 177.106 176.094 -0.175 0.000 1.173 218 V CA 0.993 63.136 62.300 -0.261 0.000 1.154 218 V CB -0.088 31.480 31.823 -0.425 0.000 0.898 218 V HN 0.218 nan 8.190 nan 0.000 0.473 219 G N 0.279 109.034 108.800 -0.075 0.000 2.601 219 G HA2 0.252 4.212 3.960 -0.000 0.000 0.252 219 G HA3 0.252 4.212 3.960 -0.000 0.000 0.252 219 G C 1.122 176.058 174.900 0.060 0.000 1.294 219 G CA 0.311 45.416 45.100 0.009 0.000 0.912 219 G HN 2.413 nan 8.290 nan 0.000 0.574 220 G N -1.395 107.441 108.800 0.060 0.000 2.552 220 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.265 220 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.265 220 G C 0.840 175.805 174.900 0.109 0.000 1.234 220 G CA 1.206 46.349 45.100 0.073 0.000 0.944 220 G HN 1.511 nan 8.290 nan 0.000 0.568 221 E N -0.613 119.653 120.200 0.110 0.000 2.208 221 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 221 E C 2.213 178.882 176.600 0.115 0.000 0.988 221 E CA 0.871 57.328 56.400 0.096 0.000 0.828 221 E CB -0.043 29.701 29.700 0.075 0.000 0.763 221 E HN 0.412 nan 8.360 nan 0.000 0.478 222 F N 1.215 121.176 119.950 0.018 0.000 2.095 222 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 222 F C 2.375 178.183 175.800 0.014 0.000 1.104 222 F CA 1.544 59.547 58.000 0.006 0.000 1.232 222 F CB 0.018 38.989 39.000 -0.049 0.000 0.987 222 F HN -0.075 nan 8.300 nan 0.000 0.475 223 S N 0.577 116.519 115.700 0.403 0.000 2.382 223 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 223 S C 1.569 176.243 174.600 0.124 0.000 1.027 223 S CA 1.309 59.706 58.200 0.329 0.000 0.991 223 S CB -0.536 62.873 63.200 0.349 0.000 0.823 223 S HN 0.454 nan 8.310 nan 0.000 0.469 224 N N 1.399 120.148 118.700 0.082 0.000 2.205 224 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 224 N C 1.709 177.200 175.510 -0.032 0.000 1.015 224 N CA 1.528 54.595 53.050 0.028 0.000 0.862 224 N CB -0.920 37.583 38.487 0.027 0.000 0.986 224 N HN 0.411 nan 8.380 nan 0.000 0.429 225 T N 0.849 115.353 114.554 -0.084 0.000 2.732 225 T HA -0.020 4.330 4.350 -0.000 0.000 0.261 225 T C 2.241 176.823 174.700 -0.197 0.000 1.040 225 T CA 0.881 62.889 62.100 -0.152 0.000 1.145 225 T CB -0.512 68.215 68.868 -0.235 0.000 0.866 225 T HN -0.051 nan 8.240 nan 0.000 0.427 226 V N 1.704 121.439 119.914 -0.299 0.000 2.282 226 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 226 V C 2.441 178.383 176.094 -0.253 0.000 1.057 226 V CA 1.607 63.660 62.300 -0.413 0.000 1.032 226 V CB -0.766 30.573 31.823 -0.807 0.000 0.645 226 V HN 0.451 nan 8.190 nan 0.000 0.447 227 I N 0.876 121.361 120.570 -0.141 0.000 2.315 227 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 227 I C 2.390 178.492 176.117 -0.025 0.000 1.125 227 I CA 1.736 63.016 61.300 -0.032 0.000 1.392 227 I CB -0.692 37.324 38.000 0.027 0.000 1.065 227 I HN 0.442 nan 8.210 nan 0.000 0.424 228 G N -0.596 108.178 108.800 -0.042 0.000 2.625 228 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 228 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 228 G C 1.279 176.172 174.900 -0.012 0.000 1.132 228 G CA 0.288 45.370 45.100 -0.028 0.000 0.782 228 G HN 0.484 nan 8.290 nan 0.000 0.538 229 Q N -0.689 119.113 119.800 0.003 0.000 2.127 229 Q HA 0.253 4.592 4.340 -0.000 0.000 0.222 229 Q C 0.129 176.222 176.000 0.155 0.000 0.794 229 Q CA -0.482 55.370 55.803 0.081 0.000 1.010 229 Q CB 0.674 29.496 28.738 0.140 0.000 1.170 229 Q HN 0.283 nan 8.270 nan 0.000 0.479 230 M N 1.577 121.233 119.600 0.093 0.000 2.239 230 M HA 0.133 4.613 4.480 -0.000 0.000 0.348 230 M C 0.394 176.734 176.300 0.066 0.000 1.239 230 M CA 0.609 55.976 55.300 0.112 0.000 1.114 230 M CB 0.010 32.660 32.600 0.083 0.000 1.641 230 M HN -0.064 nan 8.290 nan 0.000 0.453 231 K N 1.424 121.867 120.400 0.072 0.000 2.276 231 K HA 0.060 4.380 4.320 -0.000 0.000 0.259 231 K C 0.047 176.646 176.600 -0.001 0.000 1.001 231 K CA -0.316 55.989 56.287 0.030 0.000 0.927 231 K CB 0.429 32.955 32.500 0.045 0.000 0.969 231 K HN 0.370 nan 8.250 nan 0.000 0.490 232 K N 1.513 121.873 120.400 -0.065 0.000 2.491 232 K HA -0.128 4.192 4.320 -0.000 0.000 0.279 232 K C -0.782 175.720 176.600 -0.163 0.000 1.026 232 K CA 0.517 56.653 56.287 -0.251 0.000 1.070 232 K CB -0.293 32.024 32.500 -0.305 0.000 0.887 232 K HN 0.504 nan 8.250 nan 0.000 0.481 233 F N 0.205 120.176 119.950 0.034 0.000 3.074 233 F HA -0.200 4.327 4.527 -0.000 0.000 0.289 233 F C 0.880 176.709 175.800 0.048 0.000 0.863 233 F CA 0.772 58.794 58.000 0.037 0.000 1.121 233 F CB -2.284 36.734 39.000 0.029 0.000 1.169 233 F HN 0.627 nan 8.300 nan 0.000 0.570 234 G N 0.362 109.253 108.800 0.152 0.000 2.483 234 G HA2 0.536 4.496 3.960 -0.000 0.000 0.248 234 G HA3 0.536 4.496 3.960 -0.000 0.000 0.248 234 G C -0.085 174.905 174.900 0.149 0.000 1.248 234 G CA -0.716 44.471 45.100 0.146 0.000 0.838 234 G HN 0.241 nan 8.290 nan 0.000 0.566 235 R N 0.277 120.866 120.500 0.149 0.000 2.387 235 R HA 0.465 4.805 4.340 -0.000 0.000 0.314 235 R C -0.194 176.194 176.300 0.147 0.000 0.958 235 R CA -0.378 55.801 56.100 0.131 0.000 0.846 235 R CB 1.723 32.088 30.300 0.107 0.000 1.147 235 R HN 0.410 nan 8.270 nan 0.000 0.447 236 I N 1.967 122.612 120.570 0.125 0.000 2.378 236 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 236 I C -0.046 176.083 176.117 0.020 0.000 0.992 236 I CA -1.049 60.308 61.300 0.096 0.000 1.154 236 I CB 2.046 40.122 38.000 0.126 0.000 1.315 236 I HN 0.606 nan 8.210 nan 0.000 0.448 237 A N 7.983 130.765 122.820 -0.063 0.000 2.260 237 A HA 0.625 4.945 4.320 -0.000 0.000 0.312 237 A C -0.237 177.233 177.584 -0.191 0.000 1.321 237 A CA -0.393 51.588 52.037 -0.094 0.000 0.928 237 A CB -0.167 18.686 19.000 -0.245 0.000 1.158 237 A HN 0.708 nan 8.150 nan 0.000 0.542 238 I N 3.044 123.581 120.570 -0.054 0.000 2.281 238 I HA 0.104 4.274 4.170 -0.000 0.000 0.293 238 I C 0.973 176.930 176.117 -0.267 0.000 1.085 238 I CA -0.277 60.935 61.300 -0.146 0.000 1.257 238 I CB 0.915 38.871 38.000 -0.074 0.000 1.430 238 I HN 0.805 nan 8.210 nan 0.000 0.489 239 C N 4.427 123.497 119.300 -0.383 0.000 2.469 239 C HA 0.555 5.015 4.460 -0.000 0.000 0.309 239 C C 1.143 175.989 174.990 -0.240 0.000 1.385 239 C CA 0.619 59.319 59.018 -0.530 0.000 1.890 239 C CB -0.293 27.230 27.740 -0.362 0.000 2.245 239 C HN 0.856 nan 8.230 nan 0.000 0.530 240 G N -1.303 107.428 108.800 -0.114 0.000 2.727 240 G HA2 0.609 4.569 3.960 -0.000 0.000 0.289 240 G HA3 0.609 4.569 3.960 -0.000 0.000 0.289 240 G C -1.292 173.582 174.900 -0.043 0.000 1.418 240 G CA 0.348 45.460 45.100 0.019 0.000 0.818 240 G HN 0.911 nan 8.290 nan 0.000 0.486 241 A N 0.194 122.974 122.820 -0.067 0.000 3.365 241 A HA 0.416 4.736 4.320 -0.000 0.000 0.258 241 A C 1.211 178.389 177.584 -0.677 0.000 0.964 241 A CA 0.082 51.999 52.037 -0.201 0.000 0.988 241 A CB -0.688 18.315 19.000 0.005 0.000 1.193 241 A HN 1.212 nan 8.150 nan 0.000 0.508 242 I N -1.677 118.424 120.570 -0.782 0.000 2.454 242 I HA -0.166 4.004 4.170 -0.000 0.000 0.254 242 I C 2.010 177.776 176.117 -0.584 0.000 1.156 242 I CA 2.009 62.698 61.300 -1.019 0.000 1.433 242 I CB -0.409 37.317 38.000 -0.457 0.000 1.082 242 I HN 0.412 nan 8.210 nan 0.000 0.432 243 S N 0.907 116.399 115.700 -0.346 0.000 2.500 243 S HA -0.141 4.329 4.470 -0.000 0.000 0.239 243 S C 1.863 176.380 174.600 -0.138 0.000 0.989 243 S CA 1.303 59.399 58.200 -0.173 0.000 0.951 243 S CB -1.141 61.998 63.200 -0.102 0.000 0.759 243 S HN 0.758 nan 8.310 nan 0.000 0.523 244 T N -2.818 111.626 114.554 -0.184 0.000 3.022 244 T HA 0.217 4.567 4.350 -0.000 0.000 0.250 244 T C 1.267 176.011 174.700 0.074 0.000 1.060 244 T CA -0.243 61.836 62.100 -0.034 0.000 1.013 244 T CB -0.500 68.389 68.868 0.034 0.000 0.982 244 T HN 0.313 nan 8.240 nan 0.000 0.508 245 Y N 2.516 122.779 120.300 -0.062 0.000 2.421 245 Y HA 0.249 4.799 4.550 -0.000 0.000 0.292 245 Y C 1.860 177.683 175.900 -0.129 0.000 1.136 245 Y CA -0.315 57.747 58.100 -0.063 0.000 1.255 245 Y CB -0.612 37.826 38.460 -0.036 0.000 0.991 245 Y HN 0.355 nan 8.280 nan 0.000 0.552 246 N N 0.457 119.089 118.700 -0.114 0.000 2.204 246 N HA 0.055 4.794 4.740 -0.000 0.000 0.219 246 N C 0.224 175.591 175.510 -0.237 0.000 1.151 246 N CA -0.121 52.718 53.050 -0.352 0.000 0.867 246 N CB 0.546 38.391 38.487 -1.069 0.000 1.043 246 N HN 0.426 nan 8.380 nan 0.000 0.516 247 R N 0.577 121.019 120.500 -0.095 0.000 2.738 247 R HA 0.174 4.514 4.340 -0.000 0.000 0.268 247 R C 0.777 177.070 176.300 -0.013 0.000 1.062 247 R CA 0.312 56.389 56.100 -0.038 0.000 1.158 247 R CB 0.068 30.367 30.300 -0.003 0.000 1.046 247 R HN -0.104 nan 8.270 nan 0.000 0.493 248 T N -2.416 112.143 114.554 0.008 0.000 3.043 248 T HA 0.328 4.678 4.350 -0.000 0.000 0.272 248 T C 0.521 175.233 174.700 0.021 0.000 0.990 248 T CA -0.046 62.066 62.100 0.019 0.000 0.897 248 T CB 0.655 69.541 68.868 0.030 0.000 1.111 248 T HN 0.721 nan 8.240 nan 0.000 0.529 249 G N 1.866 110.679 108.800 0.020 0.000 3.222 249 G HA2 0.733 4.692 3.960 -0.000 0.000 0.263 249 G HA3 0.733 4.692 3.960 -0.000 0.000 0.263 249 G C -2.824 172.088 174.900 0.020 0.000 1.312 249 G CA -1.485 43.627 45.100 0.020 0.000 0.934 249 G HN 0.159 nan 8.290 nan 0.000 0.577 250 P HA 0.292 nan 4.420 nan 0.000 0.273 250 P C -0.160 177.154 177.300 0.024 0.000 1.250 250 P CA -0.390 62.722 63.100 0.020 0.000 0.793 250 P CB 0.794 32.504 31.700 0.018 0.000 1.011 251 L N 1.655 122.893 121.223 0.025 0.000 2.467 251 L HA 0.199 4.539 4.340 -0.000 0.000 0.270 251 L C -1.330 175.557 176.870 0.029 0.000 1.205 251 L CA -1.507 53.351 54.840 0.030 0.000 0.828 251 L CB -0.709 41.369 42.059 0.032 0.000 1.101 251 L HN 0.386 nan 8.230 nan 0.000 0.479 252 P HA 0.235 nan 4.420 nan 0.000 0.274 252 P C -2.506 174.814 177.300 0.032 0.000 1.256 252 P CA -1.246 61.875 63.100 0.034 0.000 0.795 252 P CB -0.575 31.150 31.700 0.042 0.000 1.038 253 P HA 0.033 nan 4.420 nan 0.000 0.264 253 P C 0.613 177.932 177.300 0.031 0.000 1.173 253 P CA 0.666 63.782 63.100 0.027 0.000 0.761 253 P CB -0.019 31.695 31.700 0.024 0.000 0.794 254 G N 3.384 112.201 108.800 0.029 0.000 2.621 254 G HA2 0.335 4.295 3.960 -0.000 0.000 0.271 254 G HA3 0.335 4.295 3.960 -0.000 0.000 0.271 254 G C -2.446 172.475 174.900 0.034 0.000 1.236 254 G CA -1.141 43.980 45.100 0.034 0.000 0.958 254 G HN 0.341 nan 8.290 nan 0.000 0.512 255 P HA 0.087 nan 4.420 nan 0.000 0.259 255 P C -2.215 175.101 177.300 0.026 0.000 1.163 255 P CA -0.426 62.697 63.100 0.039 0.000 0.760 255 P CB 0.024 31.753 31.700 0.048 0.000 0.762 256 P HA 0.104 nan 4.420 nan 0.000 0.271 256 P C -2.163 175.144 177.300 0.011 0.000 1.226 256 P CA -1.406 61.700 63.100 0.012 0.000 0.765 256 P CB 0.236 31.939 31.700 0.005 0.000 0.835 257 P HA -0.057 nan 4.420 nan 0.000 0.222 257 P C 1.540 178.844 177.300 0.006 0.000 1.157 257 P CA 1.278 64.384 63.100 0.011 0.000 0.816 257 P CB -0.258 31.449 31.700 0.012 0.000 0.813 258 E N 0.670 120.871 120.200 0.002 0.000 2.130 258 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 258 E C 1.895 178.490 176.600 -0.009 0.000 0.998 258 E CA 1.659 58.057 56.400 -0.004 0.000 0.806 258 E CB -1.618 28.080 29.700 -0.004 0.000 0.738 258 E HN 0.284 nan 8.360 nan 0.000 0.459 259 I N -0.083 120.483 120.570 -0.007 0.000 2.277 259 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 259 I C 2.578 178.688 176.117 -0.012 0.000 1.094 259 I CA 0.689 61.982 61.300 -0.012 0.000 1.393 259 I CB -0.011 37.984 38.000 -0.009 0.000 1.078 259 I HN 0.194 nan 8.210 nan 0.000 0.417 260 V N 1.349 121.263 119.914 0.001 0.000 2.392 260 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 260 V C 2.261 178.353 176.094 -0.003 0.000 1.059 260 V CA 1.918 64.223 62.300 0.008 0.000 1.051 260 V CB -0.396 31.440 31.823 0.022 0.000 0.658 260 V HN 0.331 nan 8.190 nan 0.000 0.455 261 I N -1.737 118.829 120.570 -0.007 0.000 2.235 261 I HA -0.230 3.940 4.170 -0.000 0.000 0.241 261 I C 2.593 178.689 176.117 -0.034 0.000 1.085 261 I CA 1.601 62.894 61.300 -0.010 0.000 1.378 261 I CB -0.519 37.480 38.000 -0.002 0.000 1.076 261 I HN 0.332 nan 8.210 nan 0.000 0.415 262 Y N 0.661 120.938 120.300 -0.039 0.000 2.207 262 Y HA -0.237 4.313 4.550 -0.000 0.000 0.287 262 Y C 2.523 178.359 175.900 -0.106 0.000 1.156 262 Y CA 1.550 59.616 58.100 -0.058 0.000 1.182 262 Y CB -0.303 38.130 38.460 -0.045 0.000 0.979 262 Y HN 0.342 nan 8.280 nan 0.000 0.521 263 Q N -0.341 119.396 119.800 -0.106 0.000 2.403 263 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 263 Q C 0.214 176.073 176.000 -0.235 0.000 0.932 263 Q CA 0.724 56.428 55.803 -0.164 0.000 0.945 263 Q CB -0.368 28.315 28.738 -0.091 0.000 1.045 263 Q HN 0.769 nan 8.270 nan 0.000 0.511 264 E N 1.024 121.131 120.200 -0.156 0.000 2.197 264 E HA -0.213 4.137 4.350 -0.000 0.000 0.184 264 E C -0.729 175.878 176.600 0.012 0.000 1.439 264 E CA 0.064 56.418 56.400 -0.076 0.000 0.688 264 E CB -1.735 27.897 29.700 -0.113 0.000 1.090 264 E HN 0.337 nan 8.360 nan 0.000 0.341 265 L N 0.536 121.776 121.223 0.027 0.000 2.417 265 L HA 0.340 4.680 4.340 -0.000 0.000 0.268 265 L C 0.976 177.902 176.870 0.093 0.000 1.158 265 L CA -0.175 54.706 54.840 0.068 0.000 0.819 265 L CB 0.760 42.856 42.059 0.062 0.000 1.112 265 L HN 0.205 nan 8.230 nan 0.000 0.458 266 R N 3.574 124.140 120.500 0.111 0.000 2.295 266 R HA 0.581 4.921 4.340 -0.000 0.000 0.324 266 R C -1.183 175.170 176.300 0.090 0.000 0.968 266 R CA -0.456 55.703 56.100 0.098 0.000 0.837 266 R CB 0.913 31.274 30.300 0.102 0.000 1.133 266 R HN 0.606 nan 8.270 nan 0.000 0.450 267 M N 3.392 123.038 119.600 0.076 0.000 2.321 267 M HA 0.359 4.839 4.480 -0.000 0.000 0.315 267 M C -0.907 175.432 176.300 0.065 0.000 1.052 267 M CA -0.581 54.761 55.300 0.070 0.000 0.936 267 M CB 2.304 34.943 32.600 0.066 0.000 1.639 267 M HN 0.556 nan 8.290 nan 0.000 0.433 268 E N 2.098 122.341 120.200 0.071 0.000 2.290 268 E HA 0.754 5.103 4.350 -0.000 0.000 0.274 268 E C -1.832 174.848 176.600 0.132 0.000 0.889 268 E CA -0.604 55.849 56.400 0.089 0.000 0.760 268 E CB 2.142 31.896 29.700 0.090 0.000 1.206 268 E HN 0.825 nan 8.360 nan 0.000 0.419 269 A N 3.272 126.164 122.820 0.119 0.000 2.294 269 A HA 0.863 5.183 4.320 -0.000 0.000 0.330 269 A C -1.021 176.690 177.584 0.211 0.000 1.133 269 A CA -0.519 51.586 52.037 0.113 0.000 0.836 269 A CB 0.337 19.345 19.000 0.014 0.000 1.190 269 A HN 0.616 nan 8.150 nan 0.000 0.492 270 F N -1.365 118.589 119.950 0.007 0.000 2.693 270 F HA 0.680 5.206 4.527 -0.000 0.000 0.309 270 F C -1.567 174.261 175.800 0.048 0.000 1.129 270 F CA -1.110 56.915 58.000 0.042 0.000 0.948 270 F CB 1.062 40.171 39.000 0.180 0.000 1.315 270 F HN 0.374 nan 8.300 nan 0.000 0.447 271 V N 2.796 122.728 119.914 0.031 0.000 2.540 271 V HA 0.254 4.374 4.120 -0.000 0.000 0.302 271 V C 0.923 177.117 176.094 0.166 0.000 1.035 271 V CA -0.544 61.727 62.300 -0.048 0.000 0.873 271 V CB 1.531 33.343 31.823 -0.019 0.000 0.992 271 V HN 0.963 nan 8.190 nan 0.000 0.428 272 V N 2.353 122.305 119.914 0.063 0.000 2.370 272 V HA -0.310 3.810 4.120 -0.000 0.000 0.252 272 V C 1.772 177.935 176.094 0.116 0.000 1.068 272 V CA 2.136 64.546 62.300 0.184 0.000 1.061 272 V CB -1.455 30.280 31.823 -0.146 0.000 0.656 272 V HN 0.917 nan 8.190 nan 0.000 0.455 273 Y N 0.360 120.766 120.300 0.177 0.000 2.616 273 Y HA 0.024 4.574 4.550 -0.000 0.000 0.296 273 Y C 2.593 178.494 175.900 0.001 0.000 1.154 273 Y CA 0.744 58.893 58.100 0.081 0.000 1.325 273 Y CB -0.826 37.643 38.460 0.015 0.000 1.007 273 Y HN 0.161 nan 8.280 nan 0.000 0.542 274 R N -0.030 120.461 120.500 -0.016 0.000 2.105 274 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 274 R C -0.112 175.956 176.300 -0.386 0.000 1.135 274 R CA 1.012 56.903 56.100 -0.348 0.000 0.967 274 R CB -0.093 29.681 30.300 -0.877 0.000 0.861 274 R HN 0.250 nan 8.270 nan 0.000 0.442 275 W N 1.899 123.087 121.300 -0.187 0.000 2.335 275 W HA 0.297 4.956 4.660 -0.000 0.000 0.307 275 W C -0.077 176.364 176.519 -0.131 0.000 1.117 275 W CA -0.597 56.564 57.345 -0.305 0.000 1.228 275 W CB 1.258 30.189 29.460 -0.882 0.000 1.240 275 W HN 0.194 nan 8.180 nan 0.000 0.468 276 Q N 0.682 120.552 119.800 0.117 0.000 2.892 276 Q HA 0.612 4.952 4.340 -0.000 0.000 0.307 276 Q C 0.640 176.701 176.000 0.102 0.000 1.039 276 Q CA -0.352 55.515 55.803 0.106 0.000 0.792 276 Q CB 1.313 30.089 28.738 0.064 0.000 1.504 276 Q HN 0.635 nan 8.270 nan 0.000 0.487 277 G N 1.268 110.116 108.800 0.081 0.000 2.574 277 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.286 277 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.286 277 G C 0.206 175.155 174.900 0.082 0.000 1.212 277 G CA 0.653 45.794 45.100 0.068 0.000 0.979 277 G HN 0.607 nan 8.290 nan 0.000 0.557 278 D N 0.831 121.278 120.400 0.079 0.000 2.224 278 D HA 0.227 4.867 4.640 -0.000 0.000 0.205 278 D C 2.702 179.068 176.300 0.109 0.000 0.965 278 D CA 1.864 55.910 54.000 0.077 0.000 0.852 278 D CB -0.684 40.154 40.800 0.064 0.000 0.947 278 D HN 0.775 nan 8.370 nan 0.000 0.494 279 A N 0.986 123.901 122.820 0.157 0.000 1.902 279 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 279 A C 2.194 179.971 177.584 0.323 0.000 1.181 279 A CA 1.509 53.696 52.037 0.249 0.000 0.623 279 A CB -0.465 18.714 19.000 0.298 0.000 0.818 279 A HN 0.128 nan 8.150 nan 0.000 0.443 280 R N -0.941 119.721 120.500 0.271 0.000 2.075 280 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 280 R C 2.396 178.751 176.300 0.090 0.000 1.126 280 R CA 1.835 58.094 56.100 0.266 0.000 0.963 280 R CB -0.262 30.165 30.300 0.213 0.000 0.858 280 R HN 0.540 nan 8.270 nan 0.000 0.435 281 Q N 0.876 120.712 119.800 0.061 0.000 2.124 281 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 281 Q C 1.892 177.864 176.000 -0.047 0.000 0.977 281 Q CA 1.758 57.566 55.803 0.010 0.000 0.850 281 Q CB -0.019 28.733 28.738 0.025 0.000 0.901 281 Q HN 0.157 nan 8.270 nan 0.000 0.429 282 K N -0.744 119.634 120.400 -0.037 0.000 2.057 282 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 282 K C 1.851 178.301 176.600 -0.250 0.000 1.049 282 K CA 1.118 57.353 56.287 -0.087 0.000 0.931 282 K CB -0.214 32.284 32.500 -0.003 0.000 0.714 282 K HN 0.284 nan 8.250 nan 0.000 0.440 283 A N 1.598 124.176 122.820 -0.404 0.000 1.858 283 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 283 A C 2.178 179.326 177.584 -0.726 0.000 1.190 283 A CA 1.235 52.612 52.037 -1.101 0.000 0.617 283 A CB -0.684 17.401 19.000 -1.526 0.000 0.827 283 A HN 0.294 nan 8.150 nan 0.000 0.443 284 L N -0.783 120.218 121.223 -0.370 0.000 2.042 284 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 284 L C 2.634 179.389 176.870 -0.191 0.000 1.076 284 L CA 1.924 56.644 54.840 -0.200 0.000 0.749 284 L CB -0.441 41.582 42.059 -0.060 0.000 0.893 284 L HN 0.405 nan 8.230 nan 0.000 0.432 285 K N -0.427 119.850 120.400 -0.205 0.000 2.097 285 K HA -0.151 4.168 4.320 -0.000 0.000 0.205 285 K C 1.711 178.110 176.600 -0.335 0.000 1.050 285 K CA 1.276 57.443 56.287 -0.200 0.000 0.938 285 K CB -0.105 32.305 32.500 -0.150 0.000 0.718 285 K HN 0.260 nan 8.250 nan 0.000 0.442 286 D N 1.141 121.248 120.400 -0.488 0.000 2.097 286 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 286 D C 1.938 177.671 176.300 -0.945 0.000 0.989 286 D CA 1.044 54.505 54.000 -0.899 0.000 0.827 286 D CB -0.204 40.023 40.800 -0.956 0.000 0.966 286 D HN 0.099 nan 8.370 nan 0.000 0.456 287 L N 0.136 121.080 121.223 -0.466 0.000 2.083 287 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 287 L C 2.411 179.234 176.870 -0.079 0.000 1.083 287 L CA 0.434 55.220 54.840 -0.089 0.000 0.752 287 L CB -0.320 41.713 42.059 -0.043 0.000 0.899 287 L HN 0.071 nan 8.230 nan 0.000 0.433 288 L N -0.120 121.004 121.223 -0.165 0.000 2.046 288 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 288 L C 2.529 179.302 176.870 -0.161 0.000 1.077 288 L CA 1.792 56.528 54.840 -0.173 0.000 0.747 288 L CB -0.541 41.416 42.059 -0.170 0.000 0.896 288 L HN 0.091 nan 8.230 nan 0.000 0.432 289 K N -1.350 118.914 120.400 -0.228 0.000 2.032 289 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 289 K C 1.978 178.563 176.600 -0.026 0.000 1.048 289 K CA 1.901 58.074 56.287 -0.190 0.000 0.927 289 K CB -0.358 31.935 32.500 -0.346 0.000 0.712 289 K HN 0.391 nan 8.250 nan 0.000 0.441 290 W N 0.519 121.806 121.300 -0.021 0.000 2.467 290 W HA -0.073 4.587 4.660 -0.000 0.000 0.275 290 W C 1.978 178.498 176.519 0.001 0.000 1.239 290 W CA 0.191 57.532 57.345 -0.008 0.000 1.266 290 W CB -0.997 28.464 29.460 0.001 0.000 1.112 290 W HN -0.131 nan 8.180 nan 0.000 0.576 291 V N 0.920 120.956 119.914 0.203 0.000 2.261 291 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 291 V C 2.341 178.494 176.094 0.100 0.000 1.047 291 V CA 1.634 64.021 62.300 0.145 0.000 1.015 291 V CB -1.030 30.830 31.823 0.062 0.000 0.642 291 V HN 0.045 nan 8.190 nan 0.000 0.446 292 L N -0.423 120.818 121.223 0.030 0.000 2.093 292 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 292 L C 2.430 179.321 176.870 0.034 0.000 1.085 292 L CA 1.493 56.337 54.840 0.006 0.000 0.755 292 L CB -0.631 41.401 42.059 -0.046 0.000 0.904 292 L HN 0.392 nan 8.230 nan 0.000 0.435 293 E N -0.094 120.145 120.200 0.066 0.000 2.418 293 E HA -0.066 4.284 4.350 -0.000 0.000 0.197 293 E C 1.492 178.132 176.600 0.065 0.000 1.026 293 E CA 0.561 57.006 56.400 0.075 0.000 0.862 293 E CB 0.020 29.796 29.700 0.126 0.000 0.799 293 E HN 0.591 nan 8.360 nan 0.000 0.518 294 G N 1.346 110.190 108.800 0.073 0.000 2.176 294 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 294 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 294 G C 0.896 175.821 174.900 0.042 0.000 0.979 294 G CA 0.581 45.711 45.100 0.049 0.000 0.641 294 G HN 0.218 nan 8.290 nan 0.000 0.530 295 K N -0.499 119.940 120.400 0.065 0.000 2.296 295 K HA 0.337 4.657 4.320 -0.000 0.000 0.200 295 K C 0.890 177.487 176.600 -0.005 0.000 1.048 295 K CA 0.708 56.996 56.287 0.002 0.000 0.966 295 K CB 0.228 32.702 32.500 -0.043 0.000 0.754 295 K HN 0.512 nan 8.250 nan 0.000 0.466 296 I N 1.833 122.455 120.570 0.087 0.000 2.411 296 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 296 I C -0.636 175.562 176.117 0.136 0.000 1.012 296 I CA -0.626 60.738 61.300 0.108 0.000 1.119 296 I CB 1.676 39.782 38.000 0.176 0.000 1.261 296 I HN 0.022 nan 8.210 nan 0.000 0.448 297 Q N 5.566 125.414 119.800 0.080 0.000 2.259 297 Q HA 0.426 4.766 4.340 -0.000 0.000 0.246 297 Q C -1.257 174.820 176.000 0.130 0.000 0.920 297 Q CA -0.549 55.272 55.803 0.030 0.000 0.895 297 Q CB 1.923 30.647 28.738 -0.023 0.000 1.220 297 Q HN 0.554 nan 8.270 nan 0.000 0.439 298 Y N -1.224 119.143 120.300 0.111 0.000 2.598 298 Y HA 0.793 5.343 4.550 -0.000 0.000 0.340 298 Y C -0.911 175.061 175.900 0.120 0.000 1.038 298 Y CA -1.343 56.831 58.100 0.123 0.000 1.100 298 Y CB 1.629 40.132 38.460 0.072 0.000 1.281 298 Y HN 0.472 nan 8.280 nan 0.000 0.488 299 K N 1.023 121.579 120.400 0.260 0.000 2.557 299 K HA 0.382 4.702 4.320 -0.000 0.000 0.257 299 K C -1.943 174.719 176.600 0.104 0.000 0.933 299 K CA -0.510 55.824 56.287 0.078 0.000 0.820 299 K CB 2.142 34.530 32.500 -0.186 0.000 1.330 299 K HN 0.953 nan 8.250 nan 0.000 0.432 300 E N 2.164 122.417 120.200 0.088 0.000 2.288 300 E HA 0.217 4.566 4.350 -0.000 0.000 0.268 300 E C -1.767 174.883 176.600 0.084 0.000 0.885 300 E CA -0.979 55.474 56.400 0.087 0.000 0.767 300 E CB 2.391 32.132 29.700 0.067 0.000 1.220 300 E HN 0.427 nan 8.360 nan 0.000 0.427 301 Y N 3.132 123.421 120.300 -0.018 0.000 2.447 301 Y HA 0.286 4.836 4.550 -0.000 0.000 0.325 301 Y C -1.128 174.771 175.900 -0.001 0.000 0.976 301 Y CA -0.909 57.177 58.100 -0.023 0.000 1.280 301 Y CB 0.513 38.950 38.460 -0.038 0.000 1.104 301 Y HN 0.382 nan 8.280 nan 0.000 0.486 302 I N 8.081 128.522 120.570 -0.215 0.000 2.304 302 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 302 I C -0.158 175.850 176.117 -0.180 0.000 1.018 302 I CA -0.546 60.697 61.300 -0.095 0.000 1.260 302 I CB 0.767 38.752 38.000 -0.026 0.000 1.390 302 I HN 0.589 nan 8.210 nan 0.000 0.475 303 I N 6.134 126.677 120.570 -0.045 0.000 2.331 303 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 303 I C 0.584 176.697 176.117 -0.007 0.000 0.998 303 I CA -0.608 60.672 61.300 -0.033 0.000 1.267 303 I CB 0.962 38.983 38.000 0.035 0.000 1.386 303 I HN 0.405 nan 8.210 nan 0.000 0.476 304 E N 5.268 125.459 120.200 -0.015 0.000 2.289 304 E HA 0.504 4.854 4.350 -0.000 0.000 0.278 304 E C 0.212 176.823 176.600 0.020 0.000 1.032 304 E CA -0.134 56.269 56.400 0.005 0.000 0.854 304 E CB 1.455 31.153 29.700 -0.003 0.000 1.046 304 E HN 0.866 nan 8.360 nan 0.000 0.409 305 G N 2.358 111.184 108.800 0.043 0.000 3.209 305 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.686 305 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.686 305 G C -0.190 174.788 174.900 0.130 0.000 1.065 305 G CA -0.392 44.760 45.100 0.087 0.000 0.812 305 G HN 0.491 nan 8.290 nan 0.000 0.573 306 F N 2.196 122.178 119.950 0.053 0.000 2.234 306 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 306 F C 2.713 178.694 175.800 0.301 0.000 1.087 306 F CA 2.110 60.184 58.000 0.123 0.000 1.340 306 F CB 0.177 39.242 39.000 0.109 0.000 1.031 306 F HN 0.680 nan 8.300 nan 0.000 0.500 307 E N 0.046 120.401 120.200 0.258 0.000 2.169 307 E HA -0.310 4.039 4.350 -0.000 0.000 0.202 307 E C 0.857 177.544 176.600 0.144 0.000 1.016 307 E CA 1.778 58.333 56.400 0.259 0.000 0.817 307 E CB -1.351 28.461 29.700 0.188 0.000 0.736 307 E HN 0.466 nan 8.360 nan 0.000 0.462 308 N N 0.132 118.829 118.700 -0.004 0.000 2.313 308 N HA 0.113 4.852 4.740 -0.000 0.000 0.207 308 N C 1.350 176.685 175.510 -0.292 0.000 1.141 308 N CA 0.137 53.116 53.050 -0.118 0.000 0.830 308 N CB 0.076 38.530 38.487 -0.056 0.000 1.008 308 N HN 0.257 nan 8.380 nan 0.000 0.481 309 M N 1.046 120.346 119.600 -0.499 0.000 2.156 309 M HA 0.014 4.494 4.480 -0.000 0.000 0.264 309 M C -0.998 174.777 176.300 -0.875 0.000 1.067 309 M CA 1.627 56.466 55.300 -0.768 0.000 1.131 309 M CB -0.522 31.439 32.600 -1.065 0.000 1.368 309 M HN -0.096 nan 8.290 nan 0.000 0.416 310 P HA -0.033 nan 4.420 nan 0.000 0.219 310 P C 0.917 177.919 177.300 -0.497 0.000 1.150 310 P CA 1.768 64.271 63.100 -0.995 0.000 0.814 310 P CB -0.227 30.425 31.700 -1.748 0.000 0.787 311 A N 0.312 122.893 122.820 -0.399 0.000 1.902 311 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 311 A C 2.335 179.827 177.584 -0.152 0.000 1.181 311 A CA 2.067 53.977 52.037 -0.211 0.000 0.623 311 A CB -1.617 17.291 19.000 -0.153 0.000 0.818 311 A HN 0.184 nan 8.150 nan 0.000 0.443 312 A N -0.891 121.827 122.820 -0.170 0.000 1.883 312 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 312 A C 2.055 179.621 177.584 -0.030 0.000 1.186 312 A CA 1.857 53.837 52.037 -0.095 0.000 0.624 312 A CB -0.827 18.088 19.000 -0.140 0.000 0.822 312 A HN 0.695 nan 8.150 nan 0.000 0.444 313 F N 0.277 120.098 119.950 -0.215 0.000 2.095 313 F HA -0.164 4.363 4.527 0.000 0.000 0.298 313 F C 2.305 178.083 175.800 -0.037 0.000 1.104 313 F CA 1.936 59.892 58.000 -0.074 0.000 1.232 313 F CB -0.452 38.592 39.000 0.074 0.000 0.987 313 F HN 0.171 nan 8.300 nan 0.000 0.475 314 M N -0.457 119.052 119.600 -0.152 0.000 2.175 314 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 314 M C 2.475 178.649 176.300 -0.209 0.000 1.063 314 M CA 1.476 56.628 55.300 -0.246 0.000 1.119 314 M CB -1.170 31.348 32.600 -0.137 0.000 1.377 314 M HN 0.284 nan 8.290 nan 0.000 0.415 315 G N 0.467 109.171 108.800 -0.160 0.000 2.433 315 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 315 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 315 G C 1.532 176.329 174.900 -0.172 0.000 1.186 315 G CA 0.693 45.694 45.100 -0.165 0.000 0.779 315 G HN 0.327 nan 8.290 nan 0.000 0.543 316 M N 0.315 119.832 119.600 -0.139 0.000 2.108 316 M HA 0.035 4.515 4.480 -0.000 0.000 0.261 316 M C 2.523 178.766 176.300 -0.096 0.000 1.066 316 M CA 1.351 56.591 55.300 -0.099 0.000 1.107 316 M CB -0.556 32.037 32.600 -0.013 0.000 1.356 316 M HN 0.245 nan 8.290 nan 0.000 0.406 317 L N 0.056 121.182 121.223 -0.162 0.000 2.083 317 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 317 L C 2.347 179.224 176.870 0.011 0.000 1.083 317 L CA 0.967 55.746 54.840 -0.101 0.000 0.752 317 L CB -0.688 41.240 42.059 -0.218 0.000 0.899 317 L HN 0.209 nan 8.230 nan 0.000 0.433 318 K N 0.240 120.572 120.400 -0.112 0.000 2.439 318 K HA 0.019 4.338 4.320 -0.000 0.000 0.197 318 K C 1.302 177.838 176.600 -0.107 0.000 1.041 318 K CA 0.868 57.048 56.287 -0.178 0.000 0.970 318 K CB -0.248 32.082 32.500 -0.282 0.000 0.773 318 K HN 0.421 nan 8.250 nan 0.000 0.479 319 G N 2.130 110.878 108.800 -0.088 0.000 2.147 319 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 319 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 319 G C 0.387 175.214 174.900 -0.122 0.000 1.005 319 G CA 0.547 45.600 45.100 -0.078 0.000 0.713 319 G HN 0.236 nan 8.290 nan 0.000 0.515 320 D N 0.175 120.474 120.400 -0.168 0.000 2.178 320 D HA -0.001 4.639 4.640 -0.000 0.000 0.202 320 D C 1.242 177.376 176.300 -0.278 0.000 0.974 320 D CA 0.936 54.816 54.000 -0.199 0.000 0.841 320 D CB 0.006 40.682 40.800 -0.206 0.000 0.953 320 D HN 0.752 nan 8.370 nan 0.000 0.478 321 N N 0.092 118.572 118.700 -0.367 0.000 2.443 321 N HA 0.346 5.086 4.740 -0.000 0.000 0.295 321 N C -0.946 174.373 175.510 -0.318 0.000 1.076 321 N CA -0.724 51.963 53.050 -0.605 0.000 0.919 321 N CB 2.104 40.044 38.487 -0.913 0.000 1.176 321 N HN -0.084 nan 8.380 nan 0.000 0.487 322 L N 2.291 123.369 121.223 -0.241 0.000 2.255 322 L HA 0.598 4.938 4.340 -0.000 0.000 0.289 322 L C 0.421 177.210 176.870 -0.134 0.000 1.046 322 L CA 0.651 55.393 54.840 -0.162 0.000 0.816 322 L CB -0.223 41.735 42.059 -0.168 0.000 1.197 322 L HN 0.800 nan 8.230 nan 0.000 0.427 323 G N 3.210 111.932 108.800 -0.131 0.000 2.541 323 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 323 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 323 G C -1.129 173.800 174.900 0.049 0.000 1.286 323 G CA -0.639 44.431 45.100 -0.050 0.000 0.894 323 G HN 0.834 nan 8.290 nan 0.000 0.575 324 K N 0.499 120.953 120.400 0.090 0.000 2.447 324 K HA 0.500 4.820 4.320 -0.000 0.000 0.281 324 K C 0.771 177.442 176.600 0.118 0.000 1.031 324 K CA 0.735 57.083 56.287 0.103 0.000 1.019 324 K CB 0.014 32.578 32.500 0.107 0.000 0.918 324 K HN 0.663 nan 8.250 nan 0.000 0.476 325 T N 5.543 120.163 114.554 0.111 0.000 2.832 325 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 325 T C -0.155 174.609 174.700 0.106 0.000 0.968 325 T CA -0.471 61.710 62.100 0.135 0.000 1.107 325 T CB 0.333 69.255 68.868 0.089 0.000 0.916 325 T HN 0.316 nan 8.240 nan 0.000 0.517 326 I N 3.014 123.652 120.570 0.112 0.000 2.644 326 I HA 0.291 4.460 4.170 -0.000 0.000 0.291 326 I C -0.594 175.584 176.117 0.101 0.000 1.180 326 I CA -0.876 60.482 61.300 0.098 0.000 1.040 326 I CB 2.226 40.280 38.000 0.091 0.000 1.255 326 I HN 0.350 nan 8.210 nan 0.000 0.422 327 V N 5.744 125.706 119.914 0.081 0.000 2.394 327 V HA 0.330 4.450 4.120 -0.000 0.000 0.282 327 V C 0.297 176.468 176.094 0.128 0.000 1.031 327 V CA -0.800 61.534 62.300 0.057 0.000 0.881 327 V CB 1.817 33.615 31.823 -0.043 0.000 0.982 327 V HN 0.648 nan 8.190 nan 0.000 0.451 328 K N 4.338 124.803 120.400 0.108 0.000 2.267 328 K HA 0.730 5.050 4.320 -0.000 0.000 0.282 328 K C -0.350 176.219 176.600 -0.051 0.000 1.078 328 K CA 0.174 56.468 56.287 0.012 0.000 0.903 328 K CB 0.691 33.230 32.500 0.066 0.000 1.111 328 K HN 0.942 nan 8.250 nan 0.000 0.475 329 A N 0.000 122.750 122.820 -0.116 0.000 2.254 329 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 329 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 329 A CB 0.000 18.929 19.000 -0.118 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486