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 2ppg_1_A DATA FIRST_RESID 3 DATA SEQUENCE DRVKKIESFT LTLPRETPYL GKPRPGEEPN GRGYLVRKAN RTVYPTFDRS DATA SEQUENCE VLVRIETENG AVGWGETYGL VAPRATXEII DDLLADFTIG RDPFDAAAIH DATA SEQUENCE DDLYDLXRVR GYTGGFYVDA LAAIDIALWD LAGKLAGLPV CKLLGGQRRD DATA SEQUENCE RIAAYISGLP EDTRAKRAEL AAAWQAKGFS SFKFASPVAD DGVAKEXEIL DATA SEQUENCE RERLGPAVRI ACDXHWAHTA SEAVALIKAX EPHGLWFAEA PVRTEDIDGL DATA SEQUENCE ARVAASVSTA IAVGEEWRTV HDXVPRVARR ALAIVQPEXG HKGITQFXRI DATA SEQUENCE GAYAHVHHIK VIPHATIGAG IFLAASLQAS AALANVDCHE FQHSIFEPNR DATA SEQUENCE RLLVGDXDCL NGEYVVPTGP GLGVEPSKEA QGLLKKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.306 176.300 0.010 0.000 2.045 3 D CA 0.000 54.016 54.000 0.026 0.000 0.868 3 D CB 0.000 40.824 40.800 0.039 0.000 0.688 4 R N 1.986 122.481 120.500 -0.007 0.000 2.873 4 R HA 0.630 4.973 4.340 0.006 0.000 0.264 4 R C -0.477 175.801 176.300 -0.037 0.000 1.026 4 R CA -1.104 54.984 56.100 -0.020 0.000 1.002 4 R CB 1.333 31.625 30.300 -0.013 0.000 1.174 4 R HN 0.258 nan 8.270 nan 0.000 0.488 5 V N 2.644 122.529 119.914 -0.047 0.000 2.540 5 V HA -0.027 4.097 4.120 0.006 0.000 0.297 5 V C 1.628 177.693 176.094 -0.047 0.000 1.024 5 V CA 0.781 63.047 62.300 -0.055 0.000 1.105 5 V CB 0.720 32.509 31.823 -0.057 0.000 0.938 5 V HN 0.733 nan 8.190 nan 0.000 0.482 6 K N 4.321 124.691 120.400 -0.050 0.000 2.367 6 K HA 0.253 4.577 4.320 0.006 0.000 0.198 6 K C 0.691 177.262 176.600 -0.050 0.000 1.132 6 K CA 0.167 56.427 56.287 -0.045 0.000 0.941 6 K CB 0.473 32.949 32.500 -0.039 0.000 1.052 6 K HN 0.539 nan 8.250 nan 0.000 0.507 7 K N 1.121 121.487 120.400 -0.057 0.000 2.468 7 K HA 0.410 4.734 4.320 0.006 0.000 0.252 7 K C -1.602 174.956 176.600 -0.069 0.000 0.932 7 K CA -0.612 55.640 56.287 -0.058 0.000 0.794 7 K CB 1.805 34.274 32.500 -0.053 0.000 1.241 7 K HN 0.045 nan 8.250 nan 0.000 0.428 8 I N 3.304 123.835 120.570 -0.066 0.000 2.500 8 I HA 0.258 4.432 4.170 0.006 0.000 0.286 8 I C -0.912 175.152 176.117 -0.088 0.000 1.063 8 I CA -0.577 60.681 61.300 -0.070 0.000 1.062 8 I CB 2.130 40.099 38.000 -0.051 0.000 1.223 8 I HN 0.534 nan 8.210 nan 0.000 0.435 9 E N 4.028 124.161 120.200 -0.111 0.000 2.238 9 E HA 0.587 4.941 4.350 0.006 0.000 0.267 9 E C -1.163 175.212 176.600 -0.375 0.000 0.887 9 E CA -0.704 55.544 56.400 -0.253 0.000 0.769 9 E CB 2.531 32.082 29.700 -0.247 0.000 1.187 9 E HN 0.404 nan 8.360 nan 0.000 0.416 10 S N 1.709 117.082 115.700 -0.545 0.000 2.532 10 S HA 0.711 5.185 4.470 0.006 0.000 0.301 10 S C -1.086 173.141 174.600 -0.622 0.000 1.083 10 S CA -0.709 57.270 58.200 -0.367 0.000 1.025 10 S CB 0.548 63.674 63.200 -0.123 0.000 1.056 10 S HN 0.341 nan 8.310 nan 0.000 0.494 11 F N 0.145 120.182 119.950 0.146 0.000 2.645 11 F HA 0.544 5.075 4.527 0.006 0.000 0.310 11 F C 0.307 176.185 175.800 0.130 0.000 1.102 11 F CA -0.955 57.133 58.000 0.147 0.000 0.952 11 F CB 1.780 40.882 39.000 0.169 0.000 1.326 11 F HN 0.509 nan 8.300 nan 0.000 0.456 12 T N 0.228 114.972 114.554 0.317 0.000 2.888 12 T HA 0.748 5.102 4.350 0.006 0.000 0.284 12 T C -1.406 173.401 174.700 0.178 0.000 1.017 12 T CA -0.726 61.505 62.100 0.219 0.000 1.022 12 T CB 1.989 70.959 68.868 0.170 0.000 1.013 12 T HN 0.536 nan 8.240 nan 0.000 0.465 13 L N 1.996 123.295 121.223 0.127 0.000 2.349 13 L HA 0.631 4.975 4.340 0.006 0.000 0.278 13 L C -0.669 176.246 176.870 0.075 0.000 0.996 13 L CA -0.198 54.682 54.840 0.067 0.000 0.825 13 L CB 1.910 43.977 42.059 0.013 0.000 1.243 13 L HN 0.922 nan 8.230 nan 0.000 0.412 14 T N 6.429 121.017 114.554 0.058 0.000 2.842 14 T HA 0.558 4.912 4.350 0.006 0.000 0.308 14 T C -0.766 173.966 174.700 0.054 0.000 1.041 14 T CA -0.393 61.754 62.100 0.077 0.000 0.964 14 T CB 0.686 69.552 68.868 -0.003 0.000 0.972 14 T HN 0.205 nan 8.240 nan 0.000 0.460 15 L N 6.014 127.290 121.223 0.088 0.000 2.317 15 L HA 0.562 4.906 4.340 0.006 0.000 0.281 15 L C -2.063 174.872 176.870 0.107 0.000 1.024 15 L CA -2.919 51.958 54.840 0.061 0.000 0.810 15 L CB 1.142 43.219 42.059 0.029 0.000 1.240 15 L HN 0.340 nan 8.230 nan 0.000 0.427 16 P HA 0.294 nan 4.420 nan 0.000 0.274 16 P C -0.643 176.709 177.300 0.088 0.000 1.231 16 P CA -0.493 62.667 63.100 0.100 0.000 0.790 16 P CB 1.177 32.909 31.700 0.053 0.000 0.951 17 R N 1.125 121.686 120.500 0.102 0.000 2.664 17 R HA 0.193 4.537 4.340 0.006 0.000 0.286 17 R C 1.137 177.473 176.300 0.059 0.000 0.967 17 R CA -0.508 55.638 56.100 0.076 0.000 0.933 17 R CB 1.250 31.600 30.300 0.084 0.000 1.146 17 R HN 0.399 nan 8.270 nan 0.000 0.468 18 E N 0.180 120.406 120.200 0.044 0.000 2.033 18 E HA -0.023 4.330 4.350 0.006 0.000 0.189 18 E C -0.059 176.560 176.600 0.032 0.000 0.979 18 E CA 1.132 57.552 56.400 0.035 0.000 0.802 18 E CB 0.257 29.973 29.700 0.028 0.000 0.763 18 E HN 0.392 nan 8.360 nan 0.000 0.449 19 T N 2.486 117.057 114.554 0.028 0.000 2.812 19 T HA 0.407 4.760 4.350 0.006 0.000 0.282 19 T C -2.669 172.046 174.700 0.025 0.000 0.990 19 T CA -1.825 60.287 62.100 0.019 0.000 0.960 19 T CB 1.676 70.545 68.868 0.002 0.000 0.948 19 T HN -0.174 nan 8.240 nan 0.000 0.438 20 P HA -0.005 nan 4.420 nan 0.000 0.265 20 P C -0.350 176.968 177.300 0.030 0.000 1.187 20 P CA -0.355 62.771 63.100 0.044 0.000 0.766 20 P CB 0.169 31.889 31.700 0.033 0.000 0.820 21 Y N 4.209 124.471 120.300 -0.063 0.000 2.993 21 Y HA -0.115 4.439 4.550 0.006 0.000 0.340 21 Y C 1.606 177.412 175.900 -0.155 0.000 1.273 21 Y CA 0.910 58.959 58.100 -0.085 0.000 1.545 21 Y CB -0.033 38.403 38.460 -0.039 0.000 1.275 21 Y HN 0.462 nan 8.280 nan 0.000 0.617 22 L N 2.950 123.697 121.223 -0.792 0.000 5.044 22 L HA -0.257 4.087 4.340 0.006 0.000 0.412 22 L C 0.322 177.009 176.870 -0.305 0.000 0.971 22 L CA 0.996 55.466 54.840 -0.616 0.000 1.411 22 L CB -1.487 40.262 42.059 -0.516 0.000 1.884 22 L HN 1.496 nan 8.230 nan 0.000 0.631 23 G N -0.833 107.835 108.800 -0.220 0.000 2.462 23 G HA2 -0.091 3.872 3.960 0.006 0.000 0.685 23 G HA3 -0.091 3.872 3.960 0.006 0.000 0.685 23 G C -0.831 174.018 174.900 -0.085 0.000 1.295 23 G CA -0.317 44.709 45.100 -0.124 0.000 0.941 23 G HN 0.207 nan 8.290 nan 0.000 0.554 24 K N 1.489 121.858 120.400 -0.051 0.000 2.295 24 K HA 0.407 4.731 4.320 0.006 0.000 0.270 24 K C -1.760 174.825 176.600 -0.026 0.000 1.011 24 K CA -0.858 55.412 56.287 -0.028 0.000 0.953 24 K CB 0.661 33.152 32.500 -0.015 0.000 0.956 24 K HN 0.438 nan 8.250 nan 0.000 0.477 25 P HA 0.053 nan 4.420 nan 0.000 0.269 25 P C -0.615 176.687 177.300 0.004 0.000 1.209 25 P CA 0.103 63.204 63.100 0.000 0.000 0.776 25 P CB 0.682 32.395 31.700 0.021 0.000 0.876 26 R N 2.671 123.176 120.500 0.007 0.000 2.546 26 R HA 0.233 4.577 4.340 0.006 0.000 0.266 26 R C -1.176 175.135 176.300 0.018 0.000 1.086 26 R CA -1.496 54.610 56.100 0.010 0.000 1.160 26 R CB -0.443 29.863 30.300 0.010 0.000 1.138 26 R HN 0.309 nan 8.270 nan 0.000 0.567 27 P HA -0.247 nan 4.420 nan 0.000 0.218 27 P C 0.653 177.969 177.300 0.026 0.000 1.132 27 P CA 1.715 64.827 63.100 0.020 0.000 0.968 27 P CB -0.109 31.602 31.700 0.019 0.000 0.783 28 G N -0.765 108.053 108.800 0.029 0.000 3.639 28 G HA2 0.050 4.014 3.960 0.006 0.000 0.279 28 G HA3 0.050 4.014 3.960 0.006 0.000 0.279 28 G C 0.140 175.066 174.900 0.044 0.000 1.312 28 G CA -0.079 45.042 45.100 0.035 0.000 1.355 28 G HN 0.326 nan 8.290 nan 0.000 0.595 29 E N 0.322 120.549 120.200 0.046 0.000 3.306 29 E HA 0.106 4.459 4.350 0.006 0.000 0.197 29 E C -0.567 176.071 176.600 0.064 0.000 0.980 29 E CA -0.251 56.184 56.400 0.058 0.000 1.259 29 E CB 0.695 30.425 29.700 0.051 0.000 1.112 29 E HN 0.383 nan 8.360 nan 0.000 0.458 30 E N 2.774 123.010 120.200 0.061 0.000 2.354 30 E HA 0.119 4.473 4.350 0.006 0.000 0.269 30 E C -2.148 174.503 176.600 0.085 0.000 1.036 30 E CA -1.674 54.765 56.400 0.064 0.000 0.876 30 E CB 0.306 30.038 29.700 0.054 0.000 1.009 30 E HN 0.038 nan 8.360 nan 0.000 0.416 31 P HA -0.020 nan 4.420 nan 0.000 0.270 31 P C -0.717 176.647 177.300 0.106 0.000 1.223 31 P CA -0.348 62.821 63.100 0.115 0.000 0.785 31 P CB 0.595 32.358 31.700 0.105 0.000 0.923 32 N N 0.071 118.850 118.700 0.132 0.000 2.547 32 N HA 0.120 4.864 4.740 0.006 0.000 0.301 32 N C 1.689 177.253 175.510 0.090 0.000 1.328 32 N CA 0.157 53.276 53.050 0.115 0.000 0.932 32 N CB -1.261 37.314 38.487 0.147 0.000 1.104 32 N HN 0.355 nan 8.380 nan 0.000 0.548 33 G N -0.726 108.125 108.800 0.085 0.000 2.446 33 G HA2 -0.256 3.708 3.960 0.006 0.000 0.217 33 G HA3 -0.256 3.708 3.960 0.006 0.000 0.217 33 G C 1.173 176.098 174.900 0.041 0.000 1.168 33 G CA 0.543 45.679 45.100 0.060 0.000 0.771 33 G HN 0.588 nan 8.290 nan 0.000 0.551 34 R N 0.082 120.608 120.500 0.043 0.000 2.317 34 R HA 0.306 4.649 4.340 0.006 0.000 0.208 34 R C 1.349 177.580 176.300 -0.114 0.000 0.914 34 R CA 0.442 56.515 56.100 -0.044 0.000 1.060 34 R CB 0.277 30.553 30.300 -0.041 0.000 1.015 34 R HN 0.395 nan 8.270 nan 0.000 0.498 35 G N 0.884 109.674 108.800 -0.018 0.000 2.164 35 G HA2 -0.256 3.708 3.960 0.006 0.000 0.212 35 G HA3 -0.256 3.708 3.960 0.006 0.000 0.212 35 G C -0.795 174.111 174.900 0.009 0.000 1.031 35 G CA -0.542 44.592 45.100 0.057 0.000 0.730 35 G HN 0.223 nan 8.290 nan 0.000 0.501 36 Y N -0.045 120.340 120.300 0.142 0.000 2.356 36 Y HA 0.627 5.181 4.550 0.006 0.000 0.334 36 Y C 0.642 176.599 175.900 0.095 0.000 0.958 36 Y CA -1.506 56.655 58.100 0.102 0.000 1.196 36 Y CB 1.078 39.594 38.460 0.093 0.000 1.137 36 Y HN 0.473 nan 8.280 nan 0.000 0.485 37 L N 1.559 122.947 121.223 0.275 0.000 2.358 37 L HA 0.953 5.297 4.340 0.006 0.000 0.268 37 L C -0.806 176.191 176.870 0.211 0.000 1.032 37 L CA -1.146 53.817 54.840 0.205 0.000 0.805 37 L CB 0.960 43.119 42.059 0.167 0.000 1.253 37 L HN 0.190 nan 8.230 nan 0.000 0.452 38 V N 0.934 120.949 119.914 0.167 0.000 2.487 38 V HA 0.543 4.667 4.120 0.006 0.000 0.298 38 V C -0.101 176.095 176.094 0.170 0.000 1.028 38 V CA -0.535 61.859 62.300 0.158 0.000 0.860 38 V CB 1.376 33.254 31.823 0.093 0.000 0.991 38 V HN 0.792 nan 8.190 nan 0.000 0.427 39 R N 2.705 123.348 120.500 0.239 0.000 2.221 39 R HA 0.324 4.668 4.340 0.006 0.000 0.327 39 R C 1.117 177.499 176.300 0.137 0.000 1.033 39 R CA -0.396 55.818 56.100 0.191 0.000 0.887 39 R CB 0.816 31.280 30.300 0.274 0.000 1.057 39 R HN 0.691 nan 8.270 nan 0.000 0.455 40 K N 3.826 124.278 120.400 0.087 0.000 2.057 40 K HA -0.120 4.204 4.320 0.006 0.000 0.207 40 K C 1.565 178.205 176.600 0.067 0.000 1.049 40 K CA 2.020 58.347 56.287 0.067 0.000 0.931 40 K CB -0.115 32.414 32.500 0.049 0.000 0.714 40 K HN 0.699 nan 8.250 nan 0.000 0.440 41 A N 1.079 123.938 122.820 0.064 0.000 1.986 41 A HA -0.193 4.131 4.320 0.006 0.000 0.220 41 A C 1.257 178.891 177.584 0.084 0.000 1.171 41 A CA 2.082 54.155 52.037 0.059 0.000 0.640 41 A CB -0.632 18.390 19.000 0.038 0.000 0.811 41 A HN 0.718 nan 8.150 nan 0.000 0.451 42 N N -2.966 115.815 118.700 0.135 0.000 2.240 42 N HA 0.054 4.798 4.740 0.006 0.000 0.240 42 N C 0.144 175.727 175.510 0.122 0.000 1.277 42 N CA 0.120 53.277 53.050 0.178 0.000 0.873 42 N CB -0.147 38.553 38.487 0.355 0.000 1.222 42 N HN 0.385 nan 8.380 nan 0.000 0.507 43 R N -0.898 119.659 120.500 0.094 0.000 3.826 43 R HA -0.146 4.198 4.340 0.006 0.000 0.295 43 R C -0.734 175.585 176.300 0.031 0.000 1.200 43 R CA 1.319 57.452 56.100 0.055 0.000 0.818 43 R CB -2.994 27.319 30.300 0.023 0.000 1.216 43 R HN 0.321 nan 8.270 nan 0.000 0.513 44 T N 0.556 115.152 114.554 0.069 0.000 2.837 44 T HA 0.386 4.740 4.350 0.006 0.000 0.285 44 T C 0.160 174.804 174.700 -0.095 0.000 0.984 44 T CA -0.565 61.502 62.100 -0.056 0.000 1.049 44 T CB 2.549 71.365 68.868 -0.086 0.000 0.947 44 T HN 0.077 nan 8.240 nan 0.000 0.472 45 V N 4.405 124.188 119.914 -0.217 0.000 2.530 45 V HA 0.445 4.569 4.120 0.006 0.000 0.282 45 V C -1.410 174.487 176.094 -0.329 0.000 1.048 45 V CA -0.126 62.077 62.300 -0.163 0.000 0.997 45 V CB 0.016 31.721 31.823 -0.197 0.000 0.987 45 V HN 0.785 nan 8.190 nan 0.000 0.477 46 Y N 6.922 127.271 120.300 0.081 0.000 2.499 46 Y HA 0.623 5.176 4.550 0.006 0.000 0.347 46 Y C -2.200 173.782 175.900 0.137 0.000 0.987 46 Y CA -2.399 55.757 58.100 0.094 0.000 1.044 46 Y CB 2.389 40.913 38.460 0.106 0.000 1.245 46 Y HN 0.497 nan 8.280 nan 0.000 0.461 47 P HA 0.169 nan 4.420 nan 0.000 0.282 47 P C 0.246 177.406 177.300 -0.234 0.000 1.259 47 P CA -0.470 62.488 63.100 -0.237 0.000 0.826 47 P CB 1.575 32.761 31.700 -0.858 0.000 1.064 48 T N -1.705 112.719 114.554 -0.217 0.000 3.043 48 T HA 0.101 4.455 4.350 0.006 0.000 0.263 48 T C 0.835 175.556 174.700 0.034 0.000 1.094 48 T CA 0.429 62.530 62.100 0.002 0.000 1.127 48 T CB -0.802 68.137 68.868 0.118 0.000 0.905 48 T HN 0.429 nan 8.240 nan 0.000 0.490 49 F N 0.846 120.828 119.950 0.052 0.000 2.450 49 F HA 0.797 5.328 4.527 0.006 0.000 0.328 49 F C -0.533 175.297 175.800 0.050 0.000 1.068 49 F CA -1.928 56.095 58.000 0.038 0.000 1.007 49 F CB 0.526 39.533 39.000 0.011 0.000 1.251 49 F HN -0.279 nan 8.300 nan 0.000 0.492 50 D N 1.050 121.568 120.400 0.198 0.000 2.210 50 D HA 0.502 5.146 4.640 0.006 0.000 0.249 50 D C -0.707 175.727 176.300 0.223 0.000 1.062 50 D CA -0.266 53.798 54.000 0.105 0.000 0.891 50 D CB 1.696 42.526 40.800 0.050 0.000 1.186 50 D HN 0.649 nan 8.370 nan 0.000 0.432 51 R N 0.329 120.924 120.500 0.159 0.000 2.629 51 R HA 0.529 4.873 4.340 0.006 0.000 0.266 51 R C -1.501 174.873 176.300 0.122 0.000 1.051 51 R CA -0.511 55.711 56.100 0.204 0.000 0.895 51 R CB 1.388 31.913 30.300 0.376 0.000 1.246 51 R HN 0.602 nan 8.270 nan 0.000 0.459 52 S N 0.716 116.492 115.700 0.127 0.000 2.588 52 S HA 0.518 4.992 4.470 0.006 0.000 0.269 52 S C -1.414 173.293 174.600 0.179 0.000 1.157 52 S CA -0.822 57.461 58.200 0.140 0.000 0.824 52 S CB 1.864 65.116 63.200 0.086 0.000 1.126 52 S HN 0.241 nan 8.310 nan 0.000 0.464 53 V N 1.770 121.818 119.914 0.223 0.000 2.394 53 V HA 0.577 4.701 4.120 0.006 0.000 0.282 53 V C -0.908 175.346 176.094 0.266 0.000 1.031 53 V CA -0.462 61.978 62.300 0.233 0.000 0.881 53 V CB 0.838 32.788 31.823 0.212 0.000 0.982 53 V HN 0.766 nan 8.190 nan 0.000 0.451 54 L N 5.314 126.728 121.223 0.318 0.000 2.346 54 L HA 0.680 5.023 4.340 0.006 0.000 0.274 54 L C -0.289 176.884 176.870 0.505 0.000 1.007 54 L CA -0.270 54.808 54.840 0.397 0.000 0.818 54 L CB 2.091 44.382 42.059 0.386 0.000 1.284 54 L HN 0.374 nan 8.230 nan 0.000 0.424 55 V N 2.993 123.169 119.914 0.437 0.000 2.604 55 V HA 0.591 4.715 4.120 0.006 0.000 0.305 55 V C -0.434 175.787 176.094 0.213 0.000 1.043 55 V CA -0.729 61.751 62.300 0.299 0.000 0.888 55 V CB 2.117 34.040 31.823 0.167 0.000 0.995 55 V HN 0.710 nan 8.190 nan 0.000 0.429 56 R N 5.204 125.711 120.500 0.011 0.000 2.439 56 R HA 0.671 5.015 4.340 0.006 0.000 0.310 56 R C -1.634 174.483 176.300 -0.305 0.000 0.955 56 R CA -0.499 55.279 56.100 -0.535 0.000 0.853 56 R CB 1.240 31.052 30.300 -0.813 0.000 1.171 56 R HN 0.696 nan 8.270 nan 0.000 0.449 57 I N 3.187 123.565 120.570 -0.320 0.000 2.465 57 I HA 0.317 4.491 4.170 0.006 0.000 0.291 57 I C -0.462 175.540 176.117 -0.192 0.000 1.014 57 I CA -0.720 60.469 61.300 -0.186 0.000 1.093 57 I CB 2.150 40.081 38.000 -0.116 0.000 1.267 57 I HN 0.609 nan 8.210 nan 0.000 0.431 58 E N 4.687 124.804 120.200 -0.139 0.000 2.210 58 E HA 0.406 4.760 4.350 0.006 0.000 0.266 58 E C -0.544 176.007 176.600 -0.081 0.000 0.883 58 E CA -0.566 55.767 56.400 -0.112 0.000 0.761 58 E CB 1.812 31.455 29.700 -0.096 0.000 1.156 58 E HN 0.701 nan 8.360 nan 0.000 0.412 59 T N 1.019 115.530 114.554 -0.072 0.000 2.816 59 T HA 0.117 4.471 4.350 0.006 0.000 0.282 59 T C 1.062 175.739 174.700 -0.039 0.000 0.993 59 T CA -0.484 61.582 62.100 -0.056 0.000 0.994 59 T CB 1.270 70.105 68.868 -0.055 0.000 1.025 59 T HN 0.551 nan 8.240 nan 0.000 0.529 60 E N 0.526 120.709 120.200 -0.029 0.000 2.160 60 E HA -0.119 4.235 4.350 0.006 0.000 0.195 60 E C 1.351 177.943 176.600 -0.013 0.000 0.991 60 E CA 1.253 57.641 56.400 -0.020 0.000 0.810 60 E CB -0.182 29.509 29.700 -0.014 0.000 0.742 60 E HN 0.606 nan 8.360 nan 0.000 0.466 61 N N -1.041 117.653 118.700 -0.010 0.000 2.268 61 N HA 0.127 4.871 4.740 0.006 0.000 0.204 61 N C 0.545 176.052 175.510 -0.004 0.000 1.124 61 N CA 0.807 53.856 53.050 -0.003 0.000 0.838 61 N CB 1.152 39.642 38.487 0.006 0.000 0.994 61 N HN 0.248 nan 8.380 nan 0.000 0.489 62 G N -0.206 108.586 108.800 -0.013 0.000 2.157 62 G HA2 -0.233 3.731 3.960 0.006 0.000 0.239 62 G HA3 -0.233 3.731 3.960 0.006 0.000 0.239 62 G C 0.282 175.173 174.900 -0.015 0.000 0.982 62 G CA 0.072 45.164 45.100 -0.013 0.000 0.650 62 G HN 0.603 nan 8.290 nan 0.000 0.527 63 A N -0.566 122.242 122.820 -0.020 0.000 2.386 63 A HA 0.715 5.039 4.320 0.006 0.000 0.248 63 A C 0.300 177.853 177.584 -0.053 0.000 1.082 63 A CA 0.542 52.565 52.037 -0.024 0.000 0.789 63 A CB 1.115 20.100 19.000 -0.025 0.000 1.025 63 A HN 1.239 nan 8.150 nan 0.000 0.490 64 V N 1.245 121.128 119.914 -0.052 0.000 2.638 64 V HA 0.670 4.794 4.120 0.006 0.000 0.306 64 V C 0.589 176.613 176.094 -0.116 0.000 1.052 64 V CA -0.013 62.213 62.300 -0.124 0.000 0.885 64 V CB 1.823 33.573 31.823 -0.120 0.000 0.999 64 V HN 1.261 nan 8.190 nan 0.000 0.424 65 G N 2.545 111.226 108.800 -0.199 0.000 2.448 65 G HA2 0.667 4.631 3.960 0.006 0.000 0.324 65 G HA3 0.667 4.631 3.960 0.006 0.000 0.324 65 G C -1.915 172.866 174.900 -0.198 0.000 1.203 65 G CA -0.534 44.508 45.100 -0.097 0.000 0.954 65 G HN 0.574 nan 8.290 nan 0.000 0.480 66 W N 0.297 121.626 121.300 0.049 0.000 2.702 66 W HA 0.655 5.319 4.660 0.006 0.000 0.331 66 W C 0.391 176.959 176.519 0.082 0.000 1.049 66 W CA -0.376 57.007 57.345 0.062 0.000 1.230 66 W CB 2.868 32.347 29.460 0.032 0.000 1.408 66 W HN 0.838 nan 8.180 nan 0.000 0.492 67 G N 0.851 109.876 108.800 0.376 0.000 3.015 67 G HA2 0.744 4.708 3.960 0.006 0.000 0.281 67 G HA3 0.744 4.708 3.960 0.006 0.000 0.281 67 G C -1.759 173.336 174.900 0.325 0.000 1.386 67 G CA -0.624 44.655 45.100 0.298 0.000 0.959 67 G HN 0.377 nan 8.290 nan 0.000 0.522 68 E N -1.333 119.066 120.200 0.331 0.000 2.478 68 E HA 0.453 4.806 4.350 0.006 0.000 0.293 68 E C -1.541 175.386 176.600 0.545 0.000 1.011 68 E CA -0.513 56.118 56.400 0.386 0.000 0.834 68 E CB 2.180 32.035 29.700 0.259 0.000 1.226 68 E HN 0.613 nan 8.360 nan 0.000 0.419 69 T N 1.394 116.222 114.554 0.457 0.000 2.669 69 T HA 0.471 4.825 4.350 0.006 0.000 0.283 69 T C -1.111 173.850 174.700 0.434 0.000 1.019 69 T CA -0.343 61.978 62.100 0.369 0.000 1.039 69 T CB 0.382 69.400 68.868 0.250 0.000 1.374 69 T HN 0.322 nan 8.240 nan 0.000 0.523 70 Y N 0.031 120.396 120.300 0.110 0.000 2.457 70 Y HA 0.465 5.019 4.550 0.006 0.000 0.341 70 Y C 1.467 177.474 175.900 0.179 0.000 1.240 70 Y CA 0.859 59.034 58.100 0.126 0.000 1.437 70 Y CB 0.737 39.223 38.460 0.043 0.000 1.328 70 Y HN 0.749 nan 8.280 nan 0.000 0.588 71 G N 1.615 110.585 108.800 0.283 0.000 4.596 71 G HA2 0.064 4.028 3.960 0.006 0.000 0.276 71 G HA3 0.064 4.028 3.960 0.006 0.000 0.276 71 G C 0.760 175.813 174.900 0.256 0.000 1.013 71 G CA -0.241 45.021 45.100 0.269 0.000 0.778 71 G HN 0.497 nan 8.290 nan 0.000 0.389 72 L N 0.672 122.027 121.223 0.220 0.000 2.021 72 L HA 0.018 4.362 4.340 0.006 0.000 0.215 72 L C 0.995 178.021 176.870 0.259 0.000 1.074 72 L CA 1.532 56.474 54.840 0.170 0.000 0.760 72 L CB -0.498 41.640 42.059 0.131 0.000 0.889 72 L HN 0.084 nan 8.230 nan 0.000 0.433 73 V N -1.661 118.420 119.914 0.279 0.000 2.577 73 V HA 0.666 4.790 4.120 0.006 0.000 0.303 73 V C 0.346 176.639 176.094 0.332 0.000 1.042 73 V CA -0.994 61.475 62.300 0.282 0.000 0.872 73 V CB 1.199 33.070 31.823 0.081 0.000 0.998 73 V HN 0.338 nan 8.190 nan 0.000 0.423 74 A N 6.010 129.014 122.820 0.306 0.000 2.610 74 A HA -0.095 4.229 4.320 0.006 0.000 0.299 74 A C -0.822 176.856 177.584 0.157 0.000 1.487 74 A CA 0.854 53.002 52.037 0.185 0.000 0.743 74 A CB -1.259 17.777 19.000 0.060 0.000 1.070 74 A HN 0.745 nan 8.150 nan 0.000 0.439 75 P HA -0.123 nan 4.420 nan 0.000 0.226 75 P C 1.286 178.609 177.300 0.038 0.000 1.153 75 P CA 0.891 64.094 63.100 0.172 0.000 0.777 75 P CB -0.014 31.802 31.700 0.194 0.000 0.794 76 R N -0.205 120.293 120.500 -0.002 0.000 2.235 76 R HA 0.058 4.401 4.340 0.006 0.000 0.213 76 R C 2.275 178.466 176.300 -0.181 0.000 1.059 76 R CA 0.971 56.999 56.100 -0.121 0.000 0.997 76 R CB -0.568 29.739 30.300 0.012 0.000 0.884 76 R HN 0.163 nan 8.270 nan 0.000 0.462 77 A N 0.850 123.573 122.820 -0.162 0.000 1.855 77 A HA -0.061 4.262 4.320 0.006 0.000 0.215 77 A C 1.318 178.794 177.584 -0.179 0.000 1.191 77 A CA 1.209 53.093 52.037 -0.255 0.000 0.613 77 A CB -0.552 18.112 19.000 -0.560 0.000 0.829 77 A HN 0.209 nan 8.150 nan 0.000 0.442 81 I N 1.761 122.310 120.570 -0.035 0.000 2.151 81 I HA -0.254 3.920 4.170 0.006 0.000 0.243 81 I C 2.210 178.326 176.117 -0.003 0.000 1.080 81 I CA 1.675 62.974 61.300 -0.002 0.000 1.339 81 I CB -0.344 37.665 38.000 0.015 0.000 1.039 81 I HN 0.209 nan 8.210 nan 0.000 0.409 82 I N 0.418 120.977 120.570 -0.019 0.000 2.179 82 I HA -0.279 3.895 4.170 0.006 0.000 0.242 82 I C 1.962 178.085 176.117 0.009 0.000 1.088 82 I CA 1.424 62.718 61.300 -0.010 0.000 1.357 82 I CB -0.485 37.507 38.000 -0.013 0.000 1.051 82 I HN 0.241 nan 8.210 nan 0.000 0.409 83 D N 0.101 120.515 120.400 0.023 0.000 2.213 83 D HA -0.146 4.498 4.640 0.006 0.000 0.205 83 D C 1.697 178.017 176.300 0.034 0.000 0.961 83 D CA 1.167 55.192 54.000 0.042 0.000 0.853 83 D CB -0.155 40.716 40.800 0.119 0.000 0.967 83 D HN 0.310 nan 8.370 nan 0.000 0.496 84 D N -0.660 119.766 120.400 0.043 0.000 2.216 84 D HA -0.044 4.600 4.640 0.006 0.000 0.208 84 D C 1.684 178.014 176.300 0.051 0.000 0.960 84 D CA 0.399 54.420 54.000 0.036 0.000 0.861 84 D CB 0.376 41.196 40.800 0.035 0.000 0.985 84 D HN 0.069 nan 8.370 nan 0.000 0.493 85 L N -0.676 120.592 121.223 0.075 0.000 2.541 85 L HA 0.327 4.670 4.340 0.006 0.000 0.187 85 L C 1.792 178.793 176.870 0.217 0.000 1.098 85 L CA 0.585 55.516 54.840 0.151 0.000 0.846 85 L CB -0.527 41.612 42.059 0.133 0.000 1.151 85 L HN -0.006 nan 8.230 nan 0.000 0.492 86 L N 0.150 121.452 121.223 0.132 0.000 2.072 86 L HA -0.047 4.297 4.340 0.006 0.000 0.205 86 L C 2.699 179.640 176.870 0.119 0.000 1.079 86 L CA 1.054 55.974 54.840 0.134 0.000 0.752 86 L CB -0.974 41.099 42.059 0.023 0.000 0.906 86 L HN 0.401 nan 8.230 nan 0.000 0.436 87 A N 0.261 123.110 122.820 0.049 0.000 1.873 87 A HA -0.272 4.051 4.320 0.006 0.000 0.218 87 A C 1.900 179.466 177.584 -0.030 0.000 1.193 87 A CA 2.251 54.290 52.037 0.003 0.000 0.629 87 A CB -0.640 18.348 19.000 -0.021 0.000 0.826 87 A HN 0.386 nan 8.150 nan 0.000 0.447 88 D N -1.549 118.798 120.400 -0.089 0.000 2.348 88 D HA -0.023 4.621 4.640 0.006 0.000 0.216 88 D C 0.820 176.883 176.300 -0.394 0.000 0.970 88 D CA 0.739 54.590 54.000 -0.247 0.000 0.889 88 D CB -0.178 40.422 40.800 -0.333 0.000 0.912 88 D HN 0.519 nan 8.370 nan 0.000 0.524 89 F N 0.003 119.947 119.950 -0.010 0.000 2.727 89 F HA 0.092 4.623 4.527 0.006 0.000 0.302 89 F C 2.094 177.888 175.800 -0.009 0.000 1.097 89 F CA 0.393 58.390 58.000 -0.005 0.000 1.330 89 F CB 0.429 39.431 39.000 0.004 0.000 1.084 89 F HN -0.168 nan 8.300 nan 0.000 0.578 90 T N -0.689 113.923 114.554 0.097 0.000 3.038 90 T HA 0.258 4.612 4.350 0.006 0.000 0.244 90 T C 0.931 175.632 174.700 0.001 0.000 1.016 90 T CA -0.034 62.095 62.100 0.049 0.000 1.098 90 T CB 0.103 68.991 68.868 0.034 0.000 0.954 90 T HN -0.155 nan 8.240 nan 0.000 0.469 91 I N 2.126 122.681 120.570 -0.026 0.000 2.845 91 I HA 0.170 4.344 4.170 0.006 0.000 0.296 91 I C 1.700 177.796 176.117 -0.034 0.000 1.216 91 I CA 1.307 62.581 61.300 -0.042 0.000 1.438 91 I CB 0.151 38.113 38.000 -0.063 0.000 1.342 91 I HN 0.574 nan 8.210 nan 0.000 0.577 92 G N 4.604 113.386 108.800 -0.029 0.000 2.241 92 G HA2 -0.209 3.755 3.960 0.006 0.000 0.244 92 G HA3 -0.209 3.755 3.960 0.006 0.000 0.244 92 G C 0.469 175.364 174.900 -0.008 0.000 0.998 92 G CA -0.473 44.616 45.100 -0.019 0.000 0.621 92 G HN 0.509 nan 8.290 nan 0.000 0.519 93 R N 0.922 121.417 120.500 -0.007 0.000 2.543 93 R HA 0.523 4.866 4.340 0.006 0.000 0.268 93 R C -0.650 175.637 176.300 -0.022 0.000 1.067 93 R CA -0.518 55.580 56.100 -0.004 0.000 1.142 93 R CB 0.444 30.745 30.300 0.001 0.000 1.110 93 R HN 0.315 nan 8.270 nan 0.000 0.549 94 D N 0.706 121.096 120.400 -0.016 0.000 2.232 94 D HA 0.224 4.868 4.640 0.006 0.000 0.242 94 D C -1.772 174.469 176.300 -0.098 0.000 1.093 94 D CA -2.402 51.587 54.000 -0.018 0.000 0.845 94 D CB 1.459 42.293 40.800 0.055 0.000 1.124 94 D HN 0.017 nan 8.370 nan 0.000 0.467 95 P HA -0.082 nan 4.420 nan 0.000 0.219 95 P C 0.893 177.910 177.300 -0.471 0.000 1.146 95 P CA 0.831 63.712 63.100 -0.367 0.000 0.808 95 P CB -0.019 31.398 31.700 -0.472 0.000 0.779 96 F N -0.378 119.472 119.950 -0.166 0.000 2.546 96 F HA -0.076 4.455 4.527 0.007 0.000 0.298 96 F C 1.196 176.870 175.800 -0.210 0.000 1.120 96 F CA 1.036 58.925 58.000 -0.186 0.000 1.456 96 F CB -0.819 38.124 39.000 -0.095 0.000 1.088 96 F HN -0.071 nan 8.300 nan 0.000 0.572 97 D N -0.297 120.067 120.400 -0.060 0.000 2.395 97 D HA 0.216 4.860 4.640 0.006 0.000 0.226 97 D C 2.003 178.214 176.300 -0.149 0.000 1.146 97 D CA 0.383 54.343 54.000 -0.067 0.000 0.830 97 D CB -0.165 40.627 40.800 -0.014 0.000 0.958 97 D HN 0.137 nan 8.370 nan 0.000 0.501 98 A N 1.271 123.874 122.820 -0.362 0.000 1.896 98 A HA -0.259 4.065 4.320 0.006 0.000 0.220 98 A C 2.277 179.783 177.584 -0.131 0.000 1.206 98 A CA 2.398 54.168 52.037 -0.446 0.000 0.647 98 A CB -0.605 17.644 19.000 -1.252 0.000 0.828 98 A HN 0.328 nan 8.150 nan 0.000 0.455 99 A N -0.915 121.882 122.820 -0.039 0.000 1.929 99 A HA 0.282 4.606 4.320 0.006 0.000 0.216 99 A C 2.476 180.153 177.584 0.155 0.000 1.176 99 A CA 1.874 54.020 52.037 0.182 0.000 0.628 99 A CB -0.888 18.272 19.000 0.266 0.000 0.816 99 A HN 1.135 nan 8.150 nan 0.000 0.444 100 A N 0.029 122.900 122.820 0.084 0.000 1.898 100 A HA -0.030 4.294 4.320 0.006 0.000 0.216 100 A C 2.066 179.698 177.584 0.080 0.000 1.181 100 A CA 1.406 53.490 52.037 0.078 0.000 0.620 100 A CB -0.569 18.461 19.000 0.050 0.000 0.819 100 A HN 0.467 nan 8.150 nan 0.000 0.442 101 I N -1.212 119.395 120.570 0.062 0.000 2.226 101 I HA -0.290 3.884 4.170 0.006 0.000 0.245 101 I C 2.469 178.645 176.117 0.099 0.000 1.100 101 I CA 1.856 63.193 61.300 0.062 0.000 1.374 101 I CB -0.478 37.538 38.000 0.026 0.000 1.057 101 I HN 0.585 nan 8.210 nan 0.000 0.413 102 H N 1.113 120.222 119.070 0.064 0.000 2.353 102 H HA -0.224 4.335 4.556 0.006 0.000 0.298 102 H C 1.815 177.219 175.328 0.127 0.000 1.103 102 H CA 2.225 58.334 56.048 0.102 0.000 1.293 102 H CB -0.048 29.788 29.762 0.122 0.000 1.372 102 H HN 0.260 nan 8.280 nan 0.000 0.501 103 D N 0.024 120.501 120.400 0.127 0.000 2.097 103 D HA -0.123 4.521 4.640 0.006 0.000 0.197 103 D C 1.760 178.112 176.300 0.087 0.000 0.984 103 D CA 1.212 55.265 54.000 0.087 0.000 0.826 103 D CB -0.383 40.478 40.800 0.102 0.000 0.973 103 D HN 0.469 nan 8.370 nan 0.000 0.460 104 D N 0.447 120.885 120.400 0.064 0.000 2.133 104 D HA -0.121 4.523 4.640 0.006 0.000 0.195 104 D C 2.292 178.600 176.300 0.013 0.000 0.997 104 D CA 0.575 54.598 54.000 0.038 0.000 0.840 104 D CB -0.305 40.517 40.800 0.037 0.000 0.947 104 D HN 0.244 nan 8.370 nan 0.000 0.452 105 L N -0.802 120.430 121.223 0.015 0.000 2.156 105 L HA -0.118 4.225 4.340 0.006 0.000 0.208 105 L C 2.359 179.291 176.870 0.104 0.000 1.095 105 L CA 0.629 55.473 54.840 0.006 0.000 0.770 105 L CB -0.397 41.648 42.059 -0.023 0.000 0.914 105 L HN 0.073 nan 8.230 nan 0.000 0.439 106 Y N 1.188 121.456 120.300 -0.054 0.000 2.220 106 Y HA -0.238 4.316 4.550 0.006 0.000 0.291 106 Y C 2.199 178.122 175.900 0.039 0.000 1.129 106 Y CA 1.502 59.632 58.100 0.050 0.000 1.161 106 Y CB 0.036 38.444 38.460 -0.087 0.000 0.997 106 Y HN 0.177 nan 8.280 nan 0.000 0.522 107 D N 0.570 121.100 120.400 0.215 0.000 2.263 107 D HA -0.104 4.540 4.640 0.006 0.000 0.208 107 D C 0.851 177.125 176.300 -0.043 0.000 0.971 107 D CA 0.552 54.604 54.000 0.087 0.000 0.867 107 D CB -0.303 40.543 40.800 0.077 0.000 0.929 107 D HN 0.175 nan 8.370 nan 0.000 0.492 111 V N 0.517 120.353 119.914 -0.129 0.000 3.241 111 V HA 0.205 4.329 4.120 0.006 0.000 0.269 111 V C 1.260 177.285 176.094 -0.115 0.000 1.151 111 V CA 1.183 63.421 62.300 -0.104 0.000 1.158 111 V CB -0.690 31.090 31.823 -0.072 0.000 0.764 111 V HN 0.267 nan 8.190 nan 0.000 0.508 112 R N 0.634 121.061 120.500 -0.122 0.000 2.393 112 R HA 0.390 4.734 4.340 0.006 0.000 0.244 112 R C 1.551 177.597 176.300 -0.422 0.000 0.920 112 R CA 0.507 56.512 56.100 -0.158 0.000 1.076 112 R CB 0.498 30.829 30.300 0.052 0.000 1.119 112 R HN 0.706 nan 8.270 nan 0.000 0.524 113 G N 0.932 109.516 108.800 -0.361 0.000 2.136 113 G HA2 -0.295 3.669 3.960 0.006 0.000 0.242 113 G HA3 -0.295 3.669 3.960 0.006 0.000 0.242 113 G C -0.319 174.278 174.900 -0.505 0.000 0.989 113 G CA -0.228 44.628 45.100 -0.407 0.000 0.682 113 G HN 0.363 nan 8.290 nan 0.000 0.522 114 Y N 1.679 121.788 120.300 -0.318 0.000 2.767 114 Y HA 0.435 4.988 4.550 0.006 0.000 0.354 114 Y C 1.747 177.400 175.900 -0.411 0.000 1.292 114 Y CA 0.337 58.212 58.100 -0.376 0.000 1.749 114 Y CB 0.220 38.323 38.460 -0.596 0.000 1.841 114 Y HN 0.287 nan 8.280 nan 0.000 0.454 115 T N -3.204 111.266 114.554 -0.140 0.000 3.182 115 T HA 0.595 4.949 4.350 0.006 0.000 0.277 115 T C 0.795 175.568 174.700 0.122 0.000 1.013 115 T CA 0.115 62.155 62.100 -0.099 0.000 0.900 115 T CB 0.292 69.122 68.868 -0.063 0.000 1.098 115 T HN 0.512 nan 8.240 nan 0.000 0.543 116 G N -0.361 108.504 108.800 0.109 0.000 2.896 116 G HA2 0.590 4.554 3.960 0.006 0.000 0.247 116 G HA3 0.590 4.554 3.960 0.006 0.000 0.247 116 G C 0.595 175.536 174.900 0.068 0.000 1.187 116 G CA 0.017 45.167 45.100 0.083 0.000 0.837 116 G HN 0.639 nan 8.290 nan 0.000 0.559 117 G N -0.061 108.699 108.800 -0.067 0.000 2.698 117 G HA2 -0.352 3.612 3.960 0.006 0.000 0.346 117 G HA3 -0.352 3.612 3.960 0.006 0.000 0.346 117 G C 1.135 175.948 174.900 -0.145 0.000 1.287 117 G CA 1.658 46.653 45.100 -0.175 0.000 0.990 117 G HN 0.816 nan 8.290 nan 0.000 0.545 118 F N -0.890 119.084 119.950 0.040 0.000 2.293 118 F HA 0.194 4.725 4.527 0.006 0.000 0.297 118 F C 2.393 178.252 175.800 0.097 0.000 1.089 118 F CA 1.640 59.676 58.000 0.060 0.000 1.377 118 F CB -0.510 38.526 39.000 0.061 0.000 1.051 118 F HN 0.399 nan 8.300 nan 0.000 0.511 119 Y N 0.276 120.691 120.300 0.193 0.000 2.145 119 Y HA -0.198 4.356 4.550 0.006 0.000 0.286 119 Y C 2.274 178.238 175.900 0.107 0.000 1.145 119 Y CA 1.497 59.663 58.100 0.111 0.000 1.148 119 Y CB -0.541 37.962 38.460 0.071 0.000 0.981 119 Y HN -0.154 nan 8.280 nan 0.000 0.507 120 V N 0.159 120.187 119.914 0.190 0.000 2.548 120 V HA -0.230 3.893 4.120 0.006 0.000 0.249 120 V C 1.903 178.063 176.094 0.110 0.000 1.055 120 V CA 1.850 64.247 62.300 0.161 0.000 1.065 120 V CB -0.661 31.302 31.823 0.233 0.000 0.681 120 V HN 0.327 nan 8.190 nan 0.000 0.462 121 D N 0.982 121.435 120.400 0.088 0.000 2.116 121 D HA -0.198 4.446 4.640 0.006 0.000 0.193 121 D C 2.232 178.598 176.300 0.109 0.000 0.998 121 D CA 1.891 55.957 54.000 0.111 0.000 0.836 121 D CB -0.332 40.535 40.800 0.112 0.000 0.951 121 D HN 0.434 nan 8.370 nan 0.000 0.449 122 A N 0.108 122.962 122.820 0.056 0.000 1.933 122 A HA -0.108 4.215 4.320 0.006 0.000 0.218 122 A C 2.388 179.964 177.584 -0.014 0.000 1.175 122 A CA 0.902 52.942 52.037 0.003 0.000 0.628 122 A CB -0.620 18.329 19.000 -0.085 0.000 0.814 122 A HN 0.240 nan 8.150 nan 0.000 0.444 123 L N -0.967 120.231 121.223 -0.042 0.000 2.072 123 L HA -0.138 4.206 4.340 0.006 0.000 0.205 123 L C 3.104 180.087 176.870 0.188 0.000 1.079 123 L CA 0.951 55.823 54.840 0.053 0.000 0.752 123 L CB -0.668 41.435 42.059 0.074 0.000 0.906 123 L HN 0.414 nan 8.230 nan 0.000 0.436 124 A N 0.271 123.201 122.820 0.185 0.000 1.948 124 A HA -0.227 4.096 4.320 0.006 0.000 0.220 124 A C 2.476 180.164 177.584 0.173 0.000 1.177 124 A CA 2.055 54.197 52.037 0.175 0.000 0.636 124 A CB -0.613 18.469 19.000 0.138 0.000 0.815 124 A HN 0.438 nan 8.150 nan 0.000 0.449 125 A N -0.472 122.448 122.820 0.167 0.000 1.930 125 A HA 0.110 4.434 4.320 0.006 0.000 0.215 125 A C 2.098 179.782 177.584 0.166 0.000 1.176 125 A CA 1.132 53.282 52.037 0.188 0.000 0.632 125 A CB -0.426 18.688 19.000 0.190 0.000 0.819 125 A HN 0.459 nan 8.150 nan 0.000 0.445 126 I N -0.231 120.417 120.570 0.131 0.000 2.226 126 I HA -0.237 3.937 4.170 0.006 0.000 0.245 126 I C 2.261 178.457 176.117 0.132 0.000 1.100 126 I CA 1.970 63.332 61.300 0.104 0.000 1.374 126 I CB -0.486 37.557 38.000 0.072 0.000 1.057 126 I HN 0.372 nan 8.210 nan 0.000 0.413 127 D N 1.387 121.902 120.400 0.191 0.000 2.104 127 D HA -0.198 4.446 4.640 0.006 0.000 0.194 127 D C 2.157 178.653 176.300 0.328 0.000 0.994 127 D CA 1.533 55.691 54.000 0.262 0.000 0.830 127 D CB -0.013 40.970 40.800 0.305 0.000 0.959 127 D HN 0.261 nan 8.370 nan 0.000 0.452 128 I N 0.302 121.033 120.570 0.269 0.000 2.179 128 I HA -0.250 3.924 4.170 0.006 0.000 0.242 128 I C 2.475 178.734 176.117 0.237 0.000 1.088 128 I CA 1.069 62.526 61.300 0.262 0.000 1.357 128 I CB -0.371 37.753 38.000 0.207 0.000 1.051 128 I HN 0.061 nan 8.210 nan 0.000 0.409 129 A N 0.677 123.604 122.820 0.178 0.000 1.933 129 A HA -0.181 4.143 4.320 0.006 0.000 0.218 129 A C 2.164 179.777 177.584 0.049 0.000 1.175 129 A CA 1.394 53.499 52.037 0.114 0.000 0.628 129 A CB -0.641 18.400 19.000 0.068 0.000 0.814 129 A HN 0.278 nan 8.150 nan 0.000 0.444 130 L N -2.020 119.217 121.223 0.024 0.000 2.012 130 L HA -0.149 4.194 4.340 0.006 0.000 0.210 130 L C 2.283 179.065 176.870 -0.147 0.000 1.073 130 L CA 1.488 56.264 54.840 -0.108 0.000 0.748 130 L CB -1.462 40.496 42.059 -0.168 0.000 0.891 130 L HN 0.651 nan 8.230 nan 0.000 0.431 131 W N -0.115 121.171 121.300 -0.022 0.000 2.363 131 W HA -0.216 4.447 4.660 0.006 0.000 0.296 131 W C 2.524 179.025 176.519 -0.030 0.000 1.212 131 W CA 1.255 58.585 57.345 -0.024 0.000 1.260 131 W CB -0.386 29.076 29.460 0.002 0.000 1.131 131 W HN 0.232 nan 8.180 nan 0.000 0.530 132 D N -0.073 120.454 120.400 0.212 0.000 2.104 132 D HA -0.200 4.444 4.640 0.006 0.000 0.194 132 D C 2.108 178.437 176.300 0.049 0.000 0.994 132 D CA 1.376 55.457 54.000 0.135 0.000 0.830 132 D CB -0.295 40.592 40.800 0.144 0.000 0.959 132 D HN -0.165 nan 8.370 nan 0.000 0.452 133 L N 0.632 121.836 121.223 -0.030 0.000 2.012 133 L HA -0.102 4.242 4.340 0.006 0.000 0.210 133 L C 2.504 179.245 176.870 -0.216 0.000 1.073 133 L CA 1.881 56.649 54.840 -0.121 0.000 0.748 133 L CB -1.650 40.300 42.059 -0.181 0.000 0.891 133 L HN 0.113 nan 8.230 nan 0.000 0.431 134 A N -0.525 122.101 122.820 -0.324 0.000 1.883 134 A HA -0.149 4.175 4.320 0.006 0.000 0.217 134 A C 2.440 179.986 177.584 -0.064 0.000 1.186 134 A CA 1.859 53.571 52.037 -0.541 0.000 0.624 134 A CB -1.316 17.397 19.000 -0.479 0.000 0.822 134 A HN 0.452 nan 8.150 nan 0.000 0.444 135 G N -0.425 108.424 108.800 0.080 0.000 2.446 135 G HA2 -0.273 3.691 3.960 0.006 0.000 0.217 135 G HA3 -0.273 3.691 3.960 0.006 0.000 0.217 135 G C 1.700 176.661 174.900 0.101 0.000 1.168 135 G CA 1.233 46.414 45.100 0.135 0.000 0.771 135 G HN 0.590 nan 8.290 nan 0.000 0.551 136 K N -0.605 119.831 120.400 0.059 0.000 2.026 136 K HA 0.024 4.347 4.320 0.006 0.000 0.208 136 K C 2.383 179.022 176.600 0.064 0.000 1.048 136 K CA 0.681 57.000 56.287 0.054 0.000 0.929 136 K CB -0.294 32.227 32.500 0.036 0.000 0.713 136 K HN 0.135 nan 8.250 nan 0.000 0.439 137 L N 0.507 121.758 121.223 0.047 0.000 2.191 137 L HA -0.129 4.215 4.340 0.006 0.000 0.212 137 L C 2.018 179.026 176.870 0.230 0.000 1.103 137 L CA 1.586 56.496 54.840 0.116 0.000 0.769 137 L CB -0.740 41.358 42.059 0.066 0.000 0.908 137 L HN 0.149 nan 8.230 nan 0.000 0.438 138 A N -1.989 120.992 122.820 0.268 0.000 2.303 138 A HA 0.465 4.789 4.320 0.006 0.000 0.217 138 A C 1.597 179.262 177.584 0.135 0.000 1.205 138 A CA 0.557 52.734 52.037 0.234 0.000 0.875 138 A CB -0.296 18.885 19.000 0.301 0.000 0.910 138 A HN 0.470 nan 8.150 nan 0.000 0.501 139 G N -0.576 108.293 108.800 0.115 0.000 2.221 139 G HA2 -0.207 3.757 3.960 0.006 0.000 0.265 139 G HA3 -0.207 3.757 3.960 0.006 0.000 0.265 139 G C -0.136 174.813 174.900 0.081 0.000 1.041 139 G CA 0.657 45.807 45.100 0.083 0.000 0.807 139 G HN 0.502 nan 8.290 nan 0.000 0.502 140 L N 0.243 121.527 121.223 0.101 0.000 2.354 140 L HA 0.580 4.923 4.340 0.006 0.000 0.269 140 L C -1.968 174.957 176.870 0.092 0.000 1.005 140 L CA -2.761 52.136 54.840 0.094 0.000 0.819 140 L CB 2.442 44.569 42.059 0.113 0.000 1.311 140 L HN -0.137 nan 8.230 nan 0.000 0.423 141 P HA 0.025 nan 4.420 nan 0.000 0.269 141 P C 0.868 178.215 177.300 0.077 0.000 1.215 141 P CA -0.252 62.886 63.100 0.063 0.000 0.780 141 P CB 1.112 32.837 31.700 0.041 0.000 0.898 142 V N 2.177 122.133 119.914 0.070 0.000 2.392 142 V HA -0.276 3.848 4.120 0.006 0.000 0.249 142 V C 2.521 178.633 176.094 0.029 0.000 1.059 142 V CA 2.689 65.039 62.300 0.082 0.000 1.051 142 V CB -1.304 30.545 31.823 0.044 0.000 0.658 142 V HN 0.800 nan 8.190 nan 0.000 0.455 143 C N -0.509 118.789 119.300 -0.003 0.000 2.422 143 C HA -0.076 4.388 4.460 0.006 0.000 0.286 143 C C 2.051 177.050 174.990 0.014 0.000 1.412 143 C CA 0.204 59.212 59.018 -0.018 0.000 1.786 143 C CB -1.407 26.322 27.740 -0.017 0.000 1.835 143 C HN 0.489 nan 8.230 nan 0.000 0.533 144 K N 0.546 120.973 120.400 0.046 0.000 2.437 144 K HA 0.314 4.638 4.320 0.006 0.000 0.198 144 K C 0.808 177.464 176.600 0.094 0.000 1.024 144 K CA 0.197 56.519 56.287 0.059 0.000 1.148 144 K CB 0.072 32.606 32.500 0.057 0.000 0.860 144 K HN 0.602 nan 8.250 nan 0.000 0.515 145 L N -0.197 121.101 121.223 0.125 0.000 2.966 145 L HA 0.192 4.536 4.340 0.006 0.000 0.262 145 L C 1.055 178.029 176.870 0.172 0.000 1.165 145 L CA 0.072 55.036 54.840 0.207 0.000 0.978 145 L CB 0.436 42.718 42.059 0.372 0.000 1.337 145 L HN 0.060 nan 8.230 nan 0.000 0.563 146 L N -0.331 120.921 121.223 0.049 0.000 2.769 146 L HA 0.433 4.777 4.340 0.006 0.000 0.240 146 L C 1.263 178.127 176.870 -0.010 0.000 1.163 146 L CA 0.568 55.390 54.840 -0.030 0.000 0.962 146 L CB 0.549 42.521 42.059 -0.146 0.000 1.258 146 L HN 0.372 nan 8.230 nan 0.000 0.513 147 G N -0.582 108.229 108.800 0.017 0.000 2.428 147 G HA2 -0.013 3.951 3.960 0.006 0.000 0.199 147 G HA3 -0.013 3.951 3.960 0.006 0.000 0.199 147 G C 0.413 175.316 174.900 0.004 0.000 1.005 147 G CA -0.332 44.772 45.100 0.006 0.000 0.671 147 G HN 0.685 nan 8.290 nan 0.000 0.485 148 G N -0.909 107.894 108.800 0.005 0.000 2.337 148 G HA2 0.528 4.492 3.960 0.006 0.000 0.310 148 G HA3 0.528 4.492 3.960 0.006 0.000 0.310 148 G C -1.031 173.872 174.900 0.005 0.000 1.534 148 G CA 0.323 45.428 45.100 0.008 0.000 0.982 148 G HN 0.885 nan 8.290 nan 0.000 0.672 149 Q N 0.045 119.851 119.800 0.010 0.000 2.349 149 Q HA 0.488 4.832 4.340 0.006 0.000 0.254 149 Q C 1.145 177.151 176.000 0.010 0.000 0.980 149 Q CA -0.519 55.289 55.803 0.008 0.000 0.924 149 Q CB 0.476 29.221 28.738 0.011 0.000 1.209 149 Q HN 0.522 nan 8.270 nan 0.000 0.445 150 R N 2.514 123.021 120.500 0.011 0.000 2.310 150 R HA 0.212 4.556 4.340 0.006 0.000 0.202 150 R C 0.075 176.385 176.300 0.018 0.000 0.933 150 R CA 0.341 56.450 56.100 0.016 0.000 1.054 150 R CB 0.512 30.823 30.300 0.019 0.000 0.985 150 R HN 0.402 nan 8.270 nan 0.000 0.489 151 R N 0.290 120.800 120.500 0.015 0.000 2.764 151 R HA -0.021 4.323 4.340 0.006 0.000 0.250 151 R C -1.306 175.000 176.300 0.010 0.000 1.122 151 R CA -0.171 55.939 56.100 0.016 0.000 1.022 151 R CB 0.899 31.213 30.300 0.025 0.000 1.266 151 R HN 0.055 nan 8.270 nan 0.000 0.454 152 D N 1.946 122.350 120.400 0.007 0.000 2.441 152 D HA 0.101 4.745 4.640 0.006 0.000 0.210 152 D C -0.161 176.140 176.300 0.001 0.000 1.102 152 D CA 0.091 54.093 54.000 0.003 0.000 0.840 152 D CB 0.649 41.451 40.800 0.003 0.000 0.990 152 D HN 0.167 nan 8.370 nan 0.000 0.505 153 R N 0.439 120.940 120.500 0.002 0.000 2.732 153 R HA 0.667 5.011 4.340 0.006 0.000 0.278 153 R C -0.453 175.858 176.300 0.019 0.000 0.976 153 R CA -0.723 55.377 56.100 -0.001 0.000 0.963 153 R CB 2.078 32.366 30.300 -0.020 0.000 1.150 153 R HN 0.063 nan 8.270 nan 0.000 0.478 154 I N 1.048 121.642 120.570 0.039 0.000 2.533 154 I HA 0.314 4.488 4.170 0.006 0.000 0.290 154 I C 0.121 176.302 176.117 0.107 0.000 1.056 154 I CA -1.026 60.323 61.300 0.081 0.000 1.057 154 I CB 2.150 40.198 38.000 0.080 0.000 1.240 154 I HN 0.611 nan 8.210 nan 0.000 0.423 155 A N 4.604 127.488 122.820 0.107 0.000 2.540 155 A HA 0.620 4.943 4.320 0.006 0.000 0.239 155 A C 0.167 177.877 177.584 0.211 0.000 1.061 155 A CA 0.141 52.237 52.037 0.098 0.000 0.758 155 A CB 0.163 19.226 19.000 0.104 0.000 0.991 155 A HN 0.840 nan 8.150 nan 0.000 0.502 156 A N 1.676 124.575 122.820 0.132 0.000 2.356 156 A HA 0.784 5.108 4.320 0.006 0.000 0.323 156 A C -0.687 177.097 177.584 0.334 0.000 1.119 156 A CA -0.546 51.623 52.037 0.222 0.000 0.790 156 A CB 0.859 19.774 19.000 -0.142 0.000 1.273 156 A HN 1.649 nan 8.150 nan 0.000 0.452 157 Y N 0.565 121.066 120.300 0.335 0.000 2.462 157 Y HA 0.715 5.269 4.550 0.006 0.000 0.346 157 Y C -0.573 175.410 175.900 0.138 0.000 0.976 157 Y CA -1.886 56.347 58.100 0.223 0.000 1.044 157 Y CB 0.820 39.494 38.460 0.357 0.000 1.230 157 Y HN 0.424 nan 8.280 nan 0.000 0.455 158 I N 3.451 124.034 120.570 0.023 0.000 2.587 158 I HA 0.084 4.258 4.170 0.006 0.000 0.284 158 I C 0.302 176.495 176.117 0.127 0.000 1.134 158 I CA 0.540 61.730 61.300 -0.183 0.000 1.410 158 I CB 0.666 38.420 38.000 -0.411 0.000 1.392 158 I HN 0.758 nan 8.210 nan 0.000 0.545 159 S N 4.584 120.308 115.700 0.040 0.000 2.482 159 S HA 0.754 5.228 4.470 0.006 0.000 0.303 159 S C -0.059 174.597 174.600 0.094 0.000 1.091 159 S CA 0.068 58.354 58.200 0.144 0.000 1.057 159 S CB 1.394 64.622 63.200 0.047 0.000 1.031 159 S HN 1.140 nan 8.310 nan 0.000 0.485 160 G N 3.040 111.924 108.800 0.139 0.000 3.129 160 G HA2 -0.121 3.843 3.960 0.006 0.000 0.686 160 G HA3 -0.121 3.843 3.960 0.006 0.000 0.686 160 G C -1.045 173.953 174.900 0.163 0.000 0.989 160 G CA -0.382 44.764 45.100 0.078 0.000 0.810 160 G HN 0.966 nan 8.290 nan 0.000 0.539 161 L N 4.437 125.732 121.223 0.119 0.000 2.433 161 L HA 0.352 4.696 4.340 0.006 0.000 0.256 161 L C -2.199 174.706 176.870 0.057 0.000 1.063 161 L CA -1.821 53.095 54.840 0.127 0.000 0.922 161 L CB 2.237 44.364 42.059 0.113 0.000 1.238 161 L HN 0.327 nan 8.230 nan 0.000 0.466 162 P HA 0.265 nan 4.420 nan 0.000 0.260 162 P C -0.561 176.745 177.300 0.011 0.000 1.651 162 P CA 0.158 63.251 63.100 -0.013 0.000 1.139 162 P CB 0.598 32.269 31.700 -0.047 0.000 1.756 163 E N 1.420 121.621 120.200 0.002 0.000 2.413 163 E HA 0.132 4.486 4.350 0.006 0.000 0.277 163 E C 0.069 176.660 176.600 -0.015 0.000 0.958 163 E CA -0.520 55.880 56.400 -0.001 0.000 0.779 163 E CB 1.856 31.560 29.700 0.006 0.000 1.278 163 E HN 0.126 nan 8.360 nan 0.000 0.456 164 D N 0.286 120.677 120.400 -0.015 0.000 2.183 164 D HA -0.053 4.591 4.640 0.006 0.000 0.203 164 D C 0.984 177.270 176.300 -0.023 0.000 0.969 164 D CA 1.289 55.278 54.000 -0.018 0.000 0.842 164 D CB 0.258 41.050 40.800 -0.014 0.000 0.957 164 D HN 0.469 nan 8.370 nan 0.000 0.484 165 T N -2.934 111.604 114.554 -0.027 0.000 2.932 165 T HA 0.452 4.806 4.350 0.006 0.000 0.289 165 T C 0.940 175.610 174.700 -0.050 0.000 1.039 165 T CA -0.886 61.192 62.100 -0.036 0.000 1.024 165 T CB 3.049 71.897 68.868 -0.033 0.000 1.090 165 T HN -0.248 nan 8.240 nan 0.000 0.496 166 R N 0.824 121.286 120.500 -0.065 0.000 2.115 166 R HA -0.148 4.196 4.340 0.006 0.000 0.239 166 R C 2.629 178.873 176.300 -0.092 0.000 1.133 166 R CA 2.224 58.267 56.100 -0.094 0.000 0.935 166 R CB -1.039 29.200 30.300 -0.103 0.000 0.853 166 R HN 0.867 nan 8.270 nan 0.000 0.433 167 A N 0.571 123.346 122.820 -0.075 0.000 1.933 167 A HA -0.176 4.147 4.320 0.006 0.000 0.218 167 A C 1.950 179.500 177.584 -0.057 0.000 1.175 167 A CA 1.537 53.533 52.037 -0.068 0.000 0.628 167 A CB -0.360 18.607 19.000 -0.056 0.000 0.814 167 A HN 0.296 nan 8.150 nan 0.000 0.444 168 K N -0.685 119.688 120.400 -0.045 0.000 2.148 168 K HA -0.090 4.234 4.320 0.006 0.000 0.204 168 K C 2.280 178.863 176.600 -0.028 0.000 1.050 168 K CA 1.220 57.488 56.287 -0.032 0.000 0.942 168 K CB -0.146 32.341 32.500 -0.022 0.000 0.724 168 K HN 0.432 nan 8.250 nan 0.000 0.446 169 R N 0.153 120.630 120.500 -0.039 0.000 2.073 169 R HA -0.027 4.317 4.340 0.006 0.000 0.229 169 R C 2.369 178.638 176.300 -0.051 0.000 1.120 169 R CA 1.022 57.103 56.100 -0.031 0.000 0.967 169 R CB -0.273 30.000 30.300 -0.046 0.000 0.862 169 R HN 0.129 nan 8.270 nan 0.000 0.436 170 A N 1.444 124.211 122.820 -0.088 0.000 1.908 170 A HA -0.184 4.140 4.320 0.006 0.000 0.218 170 A C 1.941 179.470 177.584 -0.092 0.000 1.181 170 A CA 1.322 53.289 52.037 -0.117 0.000 0.627 170 A CB -0.253 18.672 19.000 -0.126 0.000 0.818 170 A HN 0.139 nan 8.150 nan 0.000 0.445 171 E N -0.558 119.605 120.200 -0.062 0.000 2.110 171 E HA -0.155 4.199 4.350 0.006 0.000 0.193 171 E C 1.954 178.539 176.600 -0.025 0.000 0.988 171 E CA 0.943 57.315 56.400 -0.046 0.000 0.804 171 E CB -0.459 29.218 29.700 -0.039 0.000 0.745 171 E HN 0.474 nan 8.360 nan 0.000 0.458 172 L N 0.973 122.198 121.223 0.004 0.000 2.017 172 L HA -0.120 4.224 4.340 0.006 0.000 0.208 172 L C 2.218 179.163 176.870 0.125 0.000 1.073 172 L CA 2.127 57.007 54.840 0.067 0.000 0.745 172 L CB -1.156 40.967 42.059 0.107 0.000 0.894 172 L HN 0.050 nan 8.230 nan 0.000 0.432 173 A N -0.371 122.482 122.820 0.054 0.000 1.884 173 A HA -0.280 4.044 4.320 0.006 0.000 0.219 173 A C 2.465 180.060 177.584 0.017 0.000 1.197 173 A CA 2.643 54.674 52.037 -0.009 0.000 0.637 173 A CB -1.404 17.395 19.000 -0.335 0.000 0.827 173 A HN 0.598 nan 8.150 nan 0.000 0.450 174 A N -0.553 122.234 122.820 -0.055 0.000 1.978 174 A HA 0.112 4.435 4.320 0.006 0.000 0.220 174 A C 2.486 180.084 177.584 0.024 0.000 1.170 174 A CA 2.313 54.333 52.037 -0.030 0.000 0.636 174 A CB -0.983 17.984 19.000 -0.054 0.000 0.810 174 A HN 1.174 nan 8.150 nan 0.000 0.448 175 A N -1.367 121.451 122.820 -0.005 0.000 1.873 175 A HA -0.141 4.183 4.320 0.006 0.000 0.215 175 A C 1.965 179.484 177.584 -0.108 0.000 1.186 175 A CA 1.331 53.305 52.037 -0.105 0.000 0.616 175 A CB -0.919 17.952 19.000 -0.215 0.000 0.823 175 A HN 0.739 nan 8.150 nan 0.000 0.442 176 W N -0.139 121.192 121.300 0.052 0.000 2.465 176 W HA -0.067 4.597 4.660 0.006 0.000 0.268 176 W C 2.541 179.235 176.519 0.292 0.000 1.242 176 W CA 1.195 58.592 57.345 0.086 0.000 1.248 176 W CB -0.023 29.386 29.460 -0.086 0.000 1.118 176 W HN 0.530 nan 8.180 nan 0.000 0.587 177 Q N 0.559 120.661 119.800 0.502 0.000 2.079 177 Q HA -0.189 4.155 4.340 0.006 0.000 0.200 177 Q C 2.327 178.490 176.000 0.273 0.000 0.974 177 Q CA 1.942 58.018 55.803 0.455 0.000 0.840 177 Q CB -0.370 28.546 28.738 0.295 0.000 0.898 177 Q HN 0.202 nan 8.270 nan 0.000 0.430 178 A N 0.713 123.630 122.820 0.162 0.000 2.015 178 A HA -0.138 4.185 4.320 0.006 0.000 0.219 178 A C 1.743 179.385 177.584 0.097 0.000 1.163 178 A CA 1.324 53.413 52.037 0.086 0.000 0.646 178 A CB -0.217 18.795 19.000 0.020 0.000 0.806 178 A HN 0.289 nan 8.150 nan 0.000 0.448 179 K N -1.345 119.152 120.400 0.161 0.000 2.525 179 K HA 0.209 4.533 4.320 0.006 0.000 0.192 179 K C 0.901 177.659 176.600 0.263 0.000 1.029 179 K CA 0.501 56.913 56.287 0.208 0.000 1.029 179 K CB -0.049 32.587 32.500 0.227 0.000 0.814 179 K HN 0.643 nan 8.250 nan 0.000 0.503 180 G N 0.469 109.401 108.800 0.221 0.000 2.154 180 G HA2 -0.217 3.747 3.960 0.006 0.000 0.186 180 G HA3 -0.217 3.747 3.960 0.006 0.000 0.186 180 G C -0.232 174.604 174.900 -0.106 0.000 1.000 180 G CA -0.704 44.407 45.100 0.018 0.000 0.664 180 G HN 0.155 nan 8.290 nan 0.000 0.513 181 F N 1.305 121.317 119.950 0.104 0.000 2.399 181 F HA 0.570 5.101 4.527 0.007 0.000 0.334 181 F C 1.232 177.038 175.800 0.010 0.000 1.097 181 F CA 0.056 58.056 58.000 0.001 0.000 1.076 181 F CB 2.232 41.208 39.000 -0.040 0.000 1.162 181 F HN 0.151 nan 8.300 nan 0.000 0.495 182 S N -0.504 115.217 115.700 0.035 0.000 2.952 182 S HA 0.367 4.841 4.470 0.006 0.000 0.251 182 S C -0.362 174.208 174.600 -0.049 0.000 1.021 182 S CA -0.421 57.844 58.200 0.109 0.000 1.067 182 S CB 0.063 63.301 63.200 0.064 0.000 1.002 182 S HN 0.341 nan 8.310 nan 0.000 0.574 183 S N 0.876 116.335 115.700 -0.401 0.000 2.541 183 S HA 0.831 5.305 4.470 0.006 0.000 0.280 183 S C -1.423 172.861 174.600 -0.527 0.000 1.112 183 S CA -0.532 57.468 58.200 -0.333 0.000 0.925 183 S CB 1.172 64.219 63.200 -0.255 0.000 1.067 183 S HN 0.391 nan 8.310 nan 0.000 0.479 184 F N 1.290 121.377 119.950 0.229 0.000 2.601 184 F HA 0.618 5.149 4.527 0.006 0.000 0.309 184 F C -0.119 175.819 175.800 0.230 0.000 1.089 184 F CA -0.802 57.355 58.000 0.263 0.000 0.940 184 F CB 1.928 41.030 39.000 0.171 0.000 1.273 184 F HN 0.311 nan 8.300 nan 0.000 0.450 185 K N 2.780 123.418 120.400 0.397 0.000 2.507 185 K HA 0.569 4.893 4.320 0.006 0.000 0.251 185 K C -1.744 175.000 176.600 0.241 0.000 0.943 185 K CA -0.600 55.789 56.287 0.169 0.000 0.794 185 K CB 1.689 34.248 32.500 0.097 0.000 1.188 185 K HN 0.556 nan 8.250 nan 0.000 0.428 186 F N 1.379 121.375 119.950 0.077 0.000 2.492 186 F HA 0.777 5.307 4.527 0.006 0.000 0.327 186 F C -0.404 175.430 175.800 0.057 0.000 1.079 186 F CA -1.139 56.899 58.000 0.062 0.000 0.967 186 F CB 1.268 40.287 39.000 0.031 0.000 1.169 186 F HN 0.418 nan 8.300 nan 0.000 0.472 187 A N 1.802 124.704 122.820 0.137 0.000 2.328 187 A HA 0.425 4.749 4.320 0.006 0.000 0.284 187 A C 1.104 178.764 177.584 0.126 0.000 1.160 187 A CA -0.009 52.070 52.037 0.070 0.000 0.818 187 A CB 0.267 19.302 19.000 0.057 0.000 1.087 187 A HN 1.122 nan 8.150 nan 0.000 0.504 188 S N 2.080 117.820 115.700 0.066 0.000 2.423 188 S HA -0.035 4.439 4.470 0.006 0.000 0.231 188 S C -0.929 173.723 174.600 0.086 0.000 1.014 188 S CA 1.144 59.431 58.200 0.146 0.000 0.965 188 S CB -1.291 61.992 63.200 0.138 0.000 0.785 188 S HN 0.550 nan 8.310 nan 0.000 0.495 189 P HA 0.078 nan 4.420 nan 0.000 0.234 189 P C 0.884 178.161 177.300 -0.037 0.000 1.162 189 P CA 0.530 63.589 63.100 -0.069 0.000 0.759 189 P CB 0.007 31.569 31.700 -0.231 0.000 0.813 190 V N -1.528 118.390 119.914 0.006 0.000 3.572 190 V HA 0.229 4.352 4.120 0.006 0.000 0.260 190 V C 1.137 177.250 176.094 0.032 0.000 1.324 190 V CA 0.353 62.658 62.300 0.008 0.000 1.068 190 V CB -0.212 31.615 31.823 0.007 0.000 0.837 190 V HN -0.011 nan 8.190 nan 0.000 0.450 191 A N 0.872 123.739 122.820 0.079 0.000 2.899 191 A HA 0.086 4.410 4.320 0.006 0.000 0.287 191 A C 1.219 178.817 177.584 0.023 0.000 1.715 191 A CA 0.068 52.135 52.037 0.049 0.000 1.393 191 A CB -0.604 18.471 19.000 0.125 0.000 1.070 191 A HN 0.446 nan 8.150 nan 0.000 0.587 192 D N 1.403 121.802 120.400 -0.002 0.000 2.123 192 D HA -0.153 4.491 4.640 0.006 0.000 0.196 192 D C 0.325 176.623 176.300 -0.002 0.000 0.992 192 D CA 1.577 55.576 54.000 -0.002 0.000 0.833 192 D CB 0.004 40.797 40.800 -0.012 0.000 0.954 192 D HN 0.583 nan 8.370 nan 0.000 0.455 193 D N -0.133 120.256 120.400 -0.018 0.000 2.336 193 D HA 0.296 4.940 4.640 0.006 0.000 0.229 193 D C 0.836 177.131 176.300 -0.008 0.000 1.061 193 D CA 0.447 54.436 54.000 -0.019 0.000 0.875 193 D CB 0.197 40.973 40.800 -0.039 0.000 0.904 193 D HN 0.242 nan 8.370 nan 0.000 0.525 194 G N 0.238 109.042 108.800 0.008 0.000 3.039 194 G HA2 -0.184 3.780 3.960 0.006 0.000 0.686 194 G HA3 -0.184 3.780 3.960 0.006 0.000 0.686 194 G C 0.993 175.909 174.900 0.027 0.000 1.066 194 G CA -0.374 44.743 45.100 0.029 0.000 0.774 194 G HN 0.383 nan 8.290 nan 0.000 0.591 195 V N 0.077 120.041 119.914 0.083 0.000 2.439 195 V HA -0.046 4.078 4.120 0.006 0.000 0.253 195 V C 3.022 179.157 176.094 0.067 0.000 1.074 195 V CA 2.959 65.345 62.300 0.144 0.000 1.076 195 V CB -1.376 30.602 31.823 0.259 0.000 0.664 195 V HN 2.483 nan 8.190 nan 0.000 0.461 196 A N 0.659 123.511 122.820 0.055 0.000 1.883 196 A HA -0.204 4.120 4.320 0.006 0.000 0.217 196 A C 2.341 179.899 177.584 -0.043 0.000 1.186 196 A CA 2.257 54.328 52.037 0.058 0.000 0.624 196 A CB -0.599 18.447 19.000 0.077 0.000 0.822 196 A HN 0.634 nan 8.150 nan 0.000 0.444 197 K N -0.327 120.032 120.400 -0.068 0.000 2.217 197 K HA -0.033 4.291 4.320 0.006 0.000 0.202 197 K C 1.045 177.520 176.600 -0.209 0.000 1.051 197 K CA 0.654 56.867 56.287 -0.124 0.000 0.952 197 K CB 0.011 32.462 32.500 -0.081 0.000 0.736 197 K HN 0.567 nan 8.250 nan 0.000 0.453 201 I N 1.819 122.221 120.570 -0.281 0.000 2.286 201 I HA -0.106 4.068 4.170 0.006 0.000 0.245 201 I C 2.111 178.112 176.117 -0.194 0.000 1.104 201 I CA 0.779 61.958 61.300 -0.202 0.000 1.397 201 I CB 0.123 38.017 38.000 -0.178 0.000 1.072 201 I HN 0.238 nan 8.210 nan 0.000 0.417 202 L N 0.161 121.245 121.223 -0.231 0.000 2.012 202 L HA -0.251 4.093 4.340 0.006 0.000 0.210 202 L C 2.729 179.500 176.870 -0.165 0.000 1.073 202 L CA 1.243 55.955 54.840 -0.214 0.000 0.748 202 L CB -0.747 41.174 42.059 -0.230 0.000 0.891 202 L HN 0.222 nan 8.230 nan 0.000 0.431 203 R N 0.589 121.009 120.500 -0.133 0.000 2.105 203 R HA -0.223 4.121 4.340 0.006 0.000 0.239 203 R C 2.073 178.332 176.300 -0.068 0.000 1.135 203 R CA 1.726 57.784 56.100 -0.070 0.000 0.967 203 R CB -0.351 29.940 30.300 -0.015 0.000 0.861 203 R HN 0.303 nan 8.270 nan 0.000 0.442 204 E N -0.175 119.970 120.200 -0.092 0.000 2.028 204 E HA -0.153 4.201 4.350 0.006 0.000 0.191 204 E C 1.946 178.501 176.600 -0.075 0.000 0.988 204 E CA 1.395 57.752 56.400 -0.071 0.000 0.799 204 E CB -0.250 29.403 29.700 -0.079 0.000 0.755 204 E HN 0.146 nan 8.360 nan 0.000 0.447 205 R N -0.151 120.289 120.500 -0.101 0.000 2.115 205 R HA 0.056 4.400 4.340 0.006 0.000 0.230 205 R C 1.973 178.212 176.300 -0.102 0.000 1.111 205 R CA 1.397 57.436 56.100 -0.101 0.000 0.976 205 R CB -0.271 29.956 30.300 -0.123 0.000 0.870 205 R HN 0.335 nan 8.270 nan 0.000 0.445 206 L N -1.443 119.707 121.223 -0.122 0.000 2.556 206 L HA 0.368 4.712 4.340 0.006 0.000 0.226 206 L C 0.818 177.655 176.870 -0.056 0.000 1.089 206 L CA 0.116 54.883 54.840 -0.122 0.000 0.864 206 L CB -0.045 41.877 42.059 -0.228 0.000 1.067 206 L HN 0.422 nan 8.230 nan 0.000 0.477 207 G N 0.484 109.258 108.800 -0.043 0.000 2.603 207 G HA2 -0.143 3.821 3.960 0.006 0.000 0.686 207 G HA3 -0.143 3.821 3.960 0.006 0.000 0.686 207 G C -2.485 172.412 174.900 -0.005 0.000 1.286 207 G CA -0.505 44.584 45.100 -0.017 0.000 0.871 207 G HN -0.064 nan 8.290 nan 0.000 0.568 208 P HA 0.193 nan 4.420 nan 0.000 0.225 208 P C 1.772 179.078 177.300 0.009 0.000 1.156 208 P CA 2.081 65.187 63.100 0.009 0.000 0.787 208 P CB 0.174 31.879 31.700 0.008 0.000 0.802 209 A N -0.686 122.138 122.820 0.007 0.000 2.030 209 A HA 0.085 4.409 4.320 0.006 0.000 0.215 209 A C 1.163 178.745 177.584 -0.003 0.000 1.164 209 A CA 0.339 52.377 52.037 0.001 0.000 0.697 209 A CB -0.786 18.216 19.000 0.004 0.000 0.827 209 A HN 0.037 nan 8.150 nan 0.000 0.457 210 V N 1.387 121.316 119.914 0.026 0.000 2.811 210 V HA 0.106 4.230 4.120 0.006 0.000 0.302 210 V C 0.466 176.570 176.094 0.017 0.000 1.063 210 V CA -0.087 62.253 62.300 0.066 0.000 1.088 210 V CB 0.825 32.741 31.823 0.156 0.000 0.982 210 V HN 0.506 nan 8.190 nan 0.000 0.485 211 R N 4.889 125.348 120.500 -0.069 0.000 2.368 211 R HA 0.657 5.001 4.340 0.006 0.000 0.302 211 R C -0.989 175.344 176.300 0.055 0.000 1.002 211 R CA -0.404 55.553 56.100 -0.238 0.000 0.929 211 R CB 1.125 30.831 30.300 -0.990 0.000 1.073 211 R HN 0.556 nan 8.270 nan 0.000 0.464 212 I N 2.105 122.793 120.570 0.196 0.000 2.497 212 I HA 0.350 4.524 4.170 0.006 0.000 0.284 212 I C -0.420 175.817 176.117 0.201 0.000 1.060 212 I CA -0.557 60.910 61.300 0.279 0.000 1.071 212 I CB 1.991 40.122 38.000 0.219 0.000 1.216 212 I HN 0.645 nan 8.210 nan 0.000 0.442 213 A N 4.597 127.415 122.820 -0.003 0.000 2.288 213 A HA 0.792 5.116 4.320 0.006 0.000 0.328 213 A C -0.954 176.316 177.584 -0.523 0.000 1.123 213 A CA -0.524 51.174 52.037 -0.563 0.000 0.861 213 A CB 1.732 19.600 19.000 -1.887 0.000 1.272 213 A HN 0.788 nan 8.150 nan 0.000 0.490 214 C N 1.161 120.085 119.300 -0.628 0.000 2.364 214 C HA 0.640 5.104 4.460 0.006 0.000 0.324 214 C C -0.490 174.195 174.990 -0.508 0.000 1.234 214 C CA -0.611 57.920 59.018 -0.811 0.000 1.417 214 C CB 0.148 27.510 27.740 -0.629 0.000 2.101 214 C HN 0.966 nan 8.230 nan 0.000 0.466 218 W N -0.797 120.558 121.300 0.091 0.000 0.692 218 W HA -0.348 4.315 4.660 0.006 0.000 0.217 218 W C 1.324 177.822 176.519 -0.034 0.000 0.920 218 W CA 1.361 58.727 57.345 0.034 0.000 0.374 218 W CB -1.953 27.508 29.460 0.003 0.000 1.907 218 W HN 0.479 nan 8.180 nan 0.000 1.212 219 A N 2.897 125.765 122.820 0.078 0.000 3.065 219 A HA 0.262 4.585 4.320 0.006 0.000 0.262 219 A C -0.005 177.297 177.584 -0.469 0.000 1.901 219 A CA 1.136 53.091 52.037 -0.138 0.000 1.475 219 A CB -1.152 17.781 19.000 -0.112 0.000 0.984 219 A HN 0.352 nan 8.150 nan 0.000 0.618 220 H N -0.387 118.752 119.070 0.115 0.000 2.996 220 H HA 0.338 4.898 4.556 0.006 0.000 0.368 220 H C 0.174 175.543 175.328 0.067 0.000 1.185 220 H CA 0.034 56.128 56.048 0.077 0.000 1.160 220 H CB 1.469 31.267 29.762 0.060 0.000 1.820 220 H HN 0.455 nan 8.280 nan 0.000 0.547 221 T N -1.638 113.025 114.554 0.181 0.000 2.816 221 T HA 0.427 4.781 4.350 0.006 0.000 0.282 221 T C 1.518 176.280 174.700 0.103 0.000 0.993 221 T CA -0.051 62.117 62.100 0.114 0.000 0.994 221 T CB 1.220 70.137 68.868 0.082 0.000 1.025 221 T HN 0.638 nan 8.240 nan 0.000 0.529 222 A N 1.419 124.282 122.820 0.071 0.000 1.865 222 A HA -0.060 4.264 4.320 0.006 0.000 0.217 222 A C 2.696 180.302 177.584 0.036 0.000 1.191 222 A CA 2.255 54.322 52.037 0.050 0.000 0.623 222 A CB -1.617 17.407 19.000 0.039 0.000 0.826 222 A HN 0.852 nan 8.150 nan 0.000 0.444 223 S N -0.473 115.249 115.700 0.035 0.000 2.359 223 S HA -0.233 4.241 4.470 0.006 0.000 0.223 223 S C 1.897 176.510 174.600 0.021 0.000 1.039 223 S CA 1.810 60.026 58.200 0.026 0.000 1.042 223 S CB -0.399 62.818 63.200 0.029 0.000 0.915 223 S HN 0.698 nan 8.310 nan 0.000 0.439 224 E N 0.910 121.132 120.200 0.038 0.000 2.049 224 E HA -0.180 4.174 4.350 0.006 0.000 0.198 224 E C 2.385 178.956 176.600 -0.047 0.000 1.007 224 E CA 1.222 57.638 56.400 0.027 0.000 0.809 224 E CB -0.309 29.455 29.700 0.107 0.000 0.749 224 E HN 0.514 nan 8.360 nan 0.000 0.450 225 A N 0.719 123.513 122.820 -0.043 0.000 1.902 225 A HA -0.164 4.159 4.320 0.006 0.000 0.217 225 A C 2.500 180.044 177.584 -0.066 0.000 1.181 225 A CA 1.324 53.298 52.037 -0.104 0.000 0.623 225 A CB -0.699 18.279 19.000 -0.036 0.000 0.818 225 A HN 0.137 nan 8.150 nan 0.000 0.443 226 V N -0.139 119.759 119.914 -0.026 0.000 2.295 226 V HA -0.275 3.849 4.120 0.006 0.000 0.246 226 V C 3.079 179.163 176.094 -0.018 0.000 1.049 226 V CA 2.009 64.300 62.300 -0.015 0.000 1.024 226 V CB -1.284 30.538 31.823 -0.001 0.000 0.648 226 V HN 0.633 nan 8.190 nan 0.000 0.447 227 A N -0.253 122.556 122.820 -0.017 0.000 1.883 227 A HA -0.206 4.118 4.320 0.006 0.000 0.217 227 A C 2.222 179.796 177.584 -0.018 0.000 1.186 227 A CA 2.096 54.126 52.037 -0.012 0.000 0.624 227 A CB -0.596 18.401 19.000 -0.005 0.000 0.822 227 A HN 0.504 nan 8.150 nan 0.000 0.444 228 L N -0.702 120.494 121.223 -0.044 0.000 1.994 228 L HA -0.193 4.151 4.340 0.006 0.000 0.208 228 L C 2.548 179.406 176.870 -0.020 0.000 1.071 228 L CA 1.477 56.288 54.840 -0.047 0.000 0.745 228 L CB -0.589 41.392 42.059 -0.129 0.000 0.892 228 L HN 0.382 nan 8.230 nan 0.000 0.431 229 I N -0.193 120.357 120.570 -0.033 0.000 2.118 229 I HA -0.353 3.821 4.170 0.006 0.000 0.241 229 I C 2.544 178.666 176.117 0.008 0.000 1.070 229 I CA 1.571 62.865 61.300 -0.010 0.000 1.327 229 I CB -0.406 37.583 38.000 -0.017 0.000 1.034 229 I HN 0.206 nan 8.210 nan 0.000 0.405 230 K N 0.893 121.294 120.400 0.001 0.000 2.281 230 K HA -0.050 4.274 4.320 0.006 0.000 0.203 230 K C 1.039 177.641 176.600 0.003 0.000 1.046 230 K CA 0.722 57.010 56.287 0.001 0.000 0.938 230 K CB -0.178 32.321 32.500 -0.002 0.000 0.737 230 K HN 0.339 nan 8.250 nan 0.000 0.458 234 P HA -0.167 nan 4.420 nan 0.000 0.219 234 P C 0.777 177.907 177.300 -0.283 0.000 1.146 234 P CA 1.282 64.234 63.100 -0.246 0.000 0.808 234 P CB -0.054 31.426 31.700 -0.367 0.000 0.779 235 H N -1.005 118.076 119.070 0.019 0.000 2.551 235 H HA 0.274 4.834 4.556 0.006 0.000 0.266 235 H C 1.055 176.400 175.328 0.029 0.000 0.977 235 H CA 1.048 57.106 56.048 0.017 0.000 1.163 235 H CB -0.117 29.653 29.762 0.013 0.000 1.381 235 H HN 0.201 nan 8.280 nan 0.000 0.581 236 G N 1.351 110.217 108.800 0.110 0.000 2.980 236 G HA2 -0.180 3.784 3.960 0.006 0.000 0.255 236 G HA3 -0.180 3.784 3.960 0.006 0.000 0.255 236 G C -0.913 174.061 174.900 0.123 0.000 1.020 236 G CA -0.451 44.706 45.100 0.095 0.000 1.230 236 G HN 0.226 nan 8.290 nan 0.000 0.580 237 L N 2.390 123.685 121.223 0.120 0.000 2.260 237 L HA 0.726 5.070 4.340 0.006 0.000 0.289 237 L C 1.251 178.232 176.870 0.184 0.000 1.057 237 L CA -0.780 54.138 54.840 0.130 0.000 0.811 237 L CB 0.489 42.601 42.059 0.088 0.000 1.184 237 L HN 0.498 nan 8.230 nan 0.000 0.429 238 W N 6.715 127.987 121.300 -0.047 0.000 2.381 238 W HA -0.001 4.663 4.660 0.007 0.000 0.321 238 W C -0.062 176.498 176.519 0.068 0.000 1.196 238 W CA 1.224 58.553 57.345 -0.026 0.000 1.304 238 W CB -0.160 29.224 29.460 -0.126 0.000 1.166 238 W HN 0.453 nan 8.180 nan 0.000 0.473 239 F N -1.939 117.920 119.950 -0.152 0.000 2.654 239 F HA 0.705 5.236 4.527 0.006 0.000 0.308 239 F C -0.896 174.756 175.800 -0.247 0.000 1.108 239 F CA -2.087 55.735 58.000 -0.297 0.000 0.957 239 F CB 0.147 38.811 39.000 -0.560 0.000 1.309 239 F HN -0.004 nan 8.300 nan 0.000 0.446 240 A N 1.998 124.869 122.820 0.084 0.000 2.260 240 A HA 0.564 4.888 4.320 0.006 0.000 0.308 240 A C -0.503 177.100 177.584 0.032 0.000 1.254 240 A CA -0.429 51.604 52.037 -0.006 0.000 0.874 240 A CB 0.530 19.510 19.000 -0.033 0.000 1.153 240 A HN 0.901 nan 8.150 nan 0.000 0.527 241 E N 2.587 122.772 120.200 -0.025 0.000 2.191 241 E HA 0.531 4.885 4.350 0.006 0.000 0.274 241 E C 0.262 176.692 176.600 -0.284 0.000 0.948 241 E CA -0.223 56.107 56.400 -0.117 0.000 0.802 241 E CB 1.224 30.895 29.700 -0.050 0.000 1.137 241 E HN 1.717 nan 8.360 nan 0.000 0.397 242 A N 4.653 127.247 122.820 -0.378 0.000 2.261 242 A HA -0.121 4.203 4.320 0.006 0.000 0.282 242 A C -1.802 175.586 177.584 -0.326 0.000 1.403 242 A CA 0.620 52.320 52.037 -0.562 0.000 0.753 242 A CB -1.240 16.896 19.000 -1.440 0.000 1.125 242 A HN 0.712 nan 8.150 nan 0.000 0.358 243 P HA 0.100 nan 4.420 nan 0.000 0.227 243 P C 0.754 178.126 177.300 0.121 0.000 1.161 243 P CA 1.619 64.718 63.100 -0.000 0.000 0.788 243 P CB -0.161 31.526 31.700 -0.022 0.000 0.822 244 V N -4.049 115.931 119.914 0.110 0.000 3.119 244 V HA 0.668 4.792 4.120 0.006 0.000 0.311 244 V C -0.074 176.161 176.094 0.236 0.000 1.259 244 V CA -1.722 60.680 62.300 0.169 0.000 1.067 244 V CB 1.083 32.981 31.823 0.126 0.000 1.123 244 V HN -0.356 nan 8.190 nan 0.000 0.463 245 R N 0.585 121.208 120.500 0.205 0.000 2.643 245 R HA 0.426 4.770 4.340 0.006 0.000 0.270 245 R C 1.411 177.835 176.300 0.206 0.000 1.061 245 R CA 1.137 57.361 56.100 0.208 0.000 1.107 245 R CB 0.477 30.838 30.300 0.103 0.000 0.999 245 R HN 0.963 nan 8.270 nan 0.000 0.460 246 T N 1.916 116.591 114.554 0.201 0.000 2.699 246 T HA -0.172 4.182 4.350 0.006 0.000 0.268 246 T C 0.890 175.662 174.700 0.120 0.000 1.036 246 T CA 1.879 64.093 62.100 0.191 0.000 1.147 246 T CB -0.128 68.807 68.868 0.112 0.000 0.862 246 T HN 0.573 nan 8.240 nan 0.000 0.446 247 E N 0.943 121.178 120.200 0.058 0.000 2.347 247 E HA -0.012 4.342 4.350 0.006 0.000 0.196 247 E C 0.917 177.537 176.600 0.033 0.000 1.008 247 E CA 0.371 56.786 56.400 0.025 0.000 0.852 247 E CB -0.080 29.618 29.700 -0.003 0.000 0.783 247 E HN 0.275 nan 8.360 nan 0.000 0.505 248 D N 0.329 120.764 120.400 0.059 0.000 2.688 248 D HA 0.061 4.705 4.640 0.006 0.000 0.228 248 D C 0.671 177.005 176.300 0.057 0.000 1.116 248 D CA 0.021 54.054 54.000 0.054 0.000 1.023 248 D CB -0.391 40.450 40.800 0.068 0.000 1.100 248 D HN 0.127 nan 8.370 nan 0.000 0.487 249 I N 0.295 120.889 120.570 0.039 0.000 2.286 249 I HA -0.226 3.948 4.170 0.006 0.000 0.248 249 I C 1.732 177.866 176.117 0.028 0.000 1.115 249 I CA 0.731 62.051 61.300 0.033 0.000 1.392 249 I CB 0.051 38.055 38.000 0.006 0.000 1.065 249 I HN 0.173 nan 8.210 nan 0.000 0.418 250 D N 1.030 121.443 120.400 0.021 0.000 2.117 250 D HA -0.141 4.503 4.640 0.006 0.000 0.197 250 D C 2.184 178.500 176.300 0.027 0.000 0.987 250 D CA 1.749 55.760 54.000 0.019 0.000 0.829 250 D CB -0.379 40.430 40.800 0.015 0.000 0.961 250 D HN 0.424 nan 8.370 nan 0.000 0.460 251 G N 1.120 109.941 108.800 0.035 0.000 2.418 251 G HA2 -0.215 3.748 3.960 0.006 0.000 0.217 251 G HA3 -0.215 3.748 3.960 0.006 0.000 0.217 251 G C 1.677 176.603 174.900 0.043 0.000 1.158 251 G CA 0.429 45.553 45.100 0.041 0.000 0.771 251 G HN 0.216 nan 8.290 nan 0.000 0.545 252 L N 1.355 122.608 121.223 0.050 0.000 2.046 252 L HA 0.103 4.447 4.340 0.006 0.000 0.208 252 L C 3.098 179.989 176.870 0.036 0.000 1.077 252 L CA 2.188 57.057 54.840 0.049 0.000 0.747 252 L CB -0.622 41.478 42.059 0.068 0.000 0.896 252 L HN 0.237 nan 8.230 nan 0.000 0.432 253 A N -0.249 122.590 122.820 0.032 0.000 1.908 253 A HA -0.280 4.044 4.320 0.006 0.000 0.218 253 A C 2.435 180.031 177.584 0.020 0.000 1.181 253 A CA 1.972 54.023 52.037 0.024 0.000 0.627 253 A CB -0.646 18.366 19.000 0.019 0.000 0.818 253 A HN 0.533 nan 8.150 nan 0.000 0.445 254 R N -0.279 120.233 120.500 0.021 0.000 2.092 254 R HA -0.036 4.308 4.340 0.006 0.000 0.231 254 R C 1.719 178.029 176.300 0.016 0.000 1.119 254 R CA 1.929 58.040 56.100 0.018 0.000 0.970 254 R CB -0.938 29.374 30.300 0.019 0.000 0.864 254 R HN 0.217 nan 8.270 nan 0.000 0.440 255 V N 1.245 121.170 119.914 0.019 0.000 2.261 255 V HA -0.213 3.911 4.120 0.006 0.000 0.246 255 V C 2.460 178.561 176.094 0.011 0.000 1.047 255 V CA 2.000 64.308 62.300 0.014 0.000 1.015 255 V CB -1.123 30.708 31.823 0.014 0.000 0.642 255 V HN 0.575 nan 8.190 nan 0.000 0.446 256 A N 0.108 122.936 122.820 0.014 0.000 1.917 256 A HA -0.202 4.122 4.320 0.006 0.000 0.219 256 A C 2.359 179.951 177.584 0.012 0.000 1.182 256 A CA 2.431 54.476 52.037 0.012 0.000 0.633 256 A CB -0.817 18.192 19.000 0.015 0.000 0.819 256 A HN 0.626 nan 8.150 nan 0.000 0.448 257 A N -1.169 121.659 122.820 0.013 0.000 2.066 257 A HA 0.096 4.420 4.320 0.006 0.000 0.218 257 A C 2.169 179.759 177.584 0.010 0.000 1.157 257 A CA 1.646 53.689 52.037 0.011 0.000 0.670 257 A CB -0.384 18.622 19.000 0.011 0.000 0.804 257 A HN 0.438 nan 8.150 nan 0.000 0.453 258 S N -1.126 114.580 115.700 0.010 0.000 2.548 258 S HA 0.280 4.754 4.470 0.006 0.000 0.215 258 S C 0.416 175.020 174.600 0.008 0.000 0.976 258 S CA 0.476 58.681 58.200 0.008 0.000 0.908 258 S CB -0.084 63.121 63.200 0.008 0.000 0.781 258 S HN 0.710 nan 8.310 nan 0.000 0.519 259 V N -0.473 119.447 119.914 0.009 0.000 3.007 259 V HA 0.615 4.739 4.120 0.006 0.000 0.311 259 V C 0.766 176.869 176.094 0.015 0.000 1.120 259 V CA -0.596 61.711 62.300 0.010 0.000 0.980 259 V CB 1.699 33.528 31.823 0.009 0.000 1.033 259 V HN 0.114 nan 8.190 nan 0.000 0.429 260 S N 0.759 116.470 115.700 0.018 0.000 2.489 260 S HA 0.005 4.479 4.470 0.006 0.000 0.228 260 S C 0.883 175.503 174.600 0.035 0.000 0.995 260 S CA 0.677 58.892 58.200 0.024 0.000 0.934 260 S CB -0.567 62.647 63.200 0.024 0.000 0.771 260 S HN 0.937 nan 8.310 nan 0.000 0.522 261 T N 3.538 118.114 114.554 0.036 0.000 2.916 261 T HA 0.496 4.850 4.350 0.006 0.000 0.303 261 T C 0.428 175.153 174.700 0.042 0.000 1.025 261 T CA 0.202 62.332 62.100 0.049 0.000 1.142 261 T CB 0.703 69.596 68.868 0.042 0.000 0.947 261 T HN 0.546 nan 8.240 nan 0.000 0.544 262 A N 4.295 127.150 122.820 0.057 0.000 2.511 262 A HA 0.403 4.727 4.320 0.006 0.000 0.242 262 A C 0.162 177.746 177.584 0.001 0.000 1.069 262 A CA -0.315 51.738 52.037 0.027 0.000 0.763 262 A CB -0.119 18.900 19.000 0.031 0.000 1.001 262 A HN 0.668 nan 8.150 nan 0.000 0.498 263 I N 1.668 122.217 120.570 -0.035 0.000 2.354 263 I HA 0.513 4.687 4.170 0.006 0.000 0.292 263 I C 0.532 176.573 176.117 -0.127 0.000 0.989 263 I CA -0.356 60.912 61.300 -0.053 0.000 1.188 263 I CB 0.937 38.921 38.000 -0.027 0.000 1.342 263 I HN 0.695 nan 8.210 nan 0.000 0.457 264 A N 7.156 129.867 122.820 -0.182 0.000 2.331 264 A HA 0.864 5.188 4.320 0.006 0.000 0.320 264 A C -0.450 176.967 177.584 -0.277 0.000 1.138 264 A CA -0.424 51.417 52.037 -0.325 0.000 0.790 264 A CB 1.534 20.153 19.000 -0.635 0.000 1.206 264 A HN 0.645 nan 8.150 nan 0.000 0.470 265 V N -0.684 119.042 119.914 -0.313 0.000 3.206 265 V HA 0.993 5.117 4.120 0.006 0.000 0.305 265 V C 0.347 176.014 176.094 -0.712 0.000 1.257 265 V CA -0.027 62.042 62.300 -0.385 0.000 1.057 265 V CB 1.178 32.886 31.823 -0.193 0.000 1.075 265 V HN 2.271 nan 8.190 nan 0.000 0.443 266 G N 0.473 108.636 108.800 -1.061 0.000 2.813 266 G HA2 -0.164 3.800 3.960 0.006 0.000 0.194 266 G HA3 -0.164 3.800 3.960 0.006 0.000 0.194 266 G C 0.704 174.994 174.900 -1.017 0.000 1.010 266 G CA 0.762 44.825 45.100 -1.729 0.000 0.771 266 G HN 1.370 nan 8.290 nan 0.000 0.485 267 E N 1.248 121.086 120.200 -0.602 0.000 2.204 267 E HA -0.145 4.209 4.350 0.006 0.000 0.195 267 E C 1.738 178.196 176.600 -0.237 0.000 0.990 267 E CA 1.511 57.654 56.400 -0.429 0.000 0.821 267 E CB -0.270 29.016 29.700 -0.691 0.000 0.750 267 E HN 0.566 nan 8.360 nan 0.000 0.477 268 E N 0.117 120.176 120.200 -0.235 0.000 2.474 268 E HA -0.021 4.333 4.350 0.006 0.000 0.195 268 E C -0.038 176.531 176.600 -0.052 0.000 1.039 268 E CA -0.307 55.991 56.400 -0.169 0.000 0.881 268 E CB -0.151 29.452 29.700 -0.161 0.000 0.970 268 E HN 0.223 nan 8.360 nan 0.000 0.486 269 W N 1.375 122.601 121.300 -0.123 0.000 1.992 269 W HA 0.277 4.941 4.660 0.006 0.000 0.360 269 W C 1.579 178.029 176.519 -0.115 0.000 1.369 269 W CA -0.634 56.643 57.345 -0.114 0.000 1.403 269 W CB 0.211 29.619 29.460 -0.088 0.000 1.215 269 W HN -0.017 nan 8.180 nan 0.000 0.643 270 R N -0.790 119.817 120.500 0.178 0.000 2.470 270 R HA 0.096 4.440 4.340 0.006 0.000 0.210 270 R C 0.480 176.862 176.300 0.137 0.000 0.873 270 R CA 0.762 56.932 56.100 0.116 0.000 1.015 270 R CB -0.102 30.249 30.300 0.085 0.000 1.348 270 R HN 0.569 nan 8.270 nan 0.000 0.650 271 T N -3.333 111.280 114.554 0.099 0.000 2.887 271 T HA 0.240 4.594 4.350 0.006 0.000 0.292 271 T C 0.974 175.606 174.700 -0.114 0.000 1.087 271 T CA -0.468 61.642 62.100 0.017 0.000 1.009 271 T CB 1.916 70.819 68.868 0.058 0.000 1.203 271 T HN -0.206 nan 8.240 nan 0.000 0.518 272 V N 0.867 120.627 119.914 -0.256 0.000 2.688 272 V HA -0.190 3.934 4.120 0.006 0.000 0.256 272 V C 2.250 178.027 176.094 -0.528 0.000 1.084 272 V CA 1.867 63.928 62.300 -0.398 0.000 1.103 272 V CB -1.308 30.254 31.823 -0.434 0.000 0.688 272 V HN 0.912 nan 8.190 nan 0.000 0.480 273 H N 0.010 118.919 119.070 -0.268 0.000 2.353 273 H HA -0.026 4.534 4.556 0.006 0.000 0.300 273 H C 1.095 176.196 175.328 -0.379 0.000 1.090 273 H CA 1.162 57.043 56.048 -0.280 0.000 1.327 273 H CB -0.409 29.255 29.762 -0.163 0.000 1.383 273 H HN 0.510 nan 8.280 nan 0.000 0.508 277 P HA -0.098 nan 4.420 nan 0.000 0.216 277 P C 1.397 178.629 177.300 -0.113 0.000 1.150 277 P CA 1.515 64.529 63.100 -0.143 0.000 0.837 277 P CB 0.018 31.623 31.700 -0.157 0.000 0.786 278 R N -0.419 119.991 120.500 -0.149 0.000 2.092 278 R HA -0.066 4.278 4.340 0.006 0.000 0.231 278 R C 2.255 178.549 176.300 -0.010 0.000 1.119 278 R CA 1.229 57.303 56.100 -0.044 0.000 0.970 278 R CB -1.807 28.517 30.300 0.039 0.000 0.864 278 R HN 0.215 nan 8.270 nan 0.000 0.440 279 V N -1.250 118.644 119.914 -0.034 0.000 2.488 279 V HA 0.041 4.165 4.120 0.006 0.000 0.246 279 V C 2.005 178.066 176.094 -0.055 0.000 1.046 279 V CA 1.559 63.840 62.300 -0.032 0.000 1.053 279 V CB -0.596 31.186 31.823 -0.068 0.000 0.679 279 V HN 0.224 nan 8.190 nan 0.000 0.458 280 A N 0.712 123.496 122.820 -0.061 0.000 1.917 280 A HA -0.171 4.153 4.320 0.006 0.000 0.219 280 A C 2.204 179.778 177.584 -0.016 0.000 1.182 280 A CA 1.894 53.910 52.037 -0.035 0.000 0.633 280 A CB -0.587 18.393 19.000 -0.032 0.000 0.819 280 A HN 0.526 nan 8.150 nan 0.000 0.448 281 R N -1.070 119.421 120.500 -0.015 0.000 2.335 281 R HA 0.071 4.415 4.340 0.006 0.000 0.223 281 R C 0.146 176.451 176.300 0.008 0.000 0.940 281 R CA 0.414 56.513 56.100 -0.002 0.000 1.086 281 R CB -0.470 29.829 30.300 -0.001 0.000 1.073 281 R HN 0.392 nan 8.270 nan 0.000 0.504 282 R N -0.750 119.755 120.500 0.010 0.000 3.416 282 R HA -0.195 4.149 4.340 0.006 0.000 0.263 282 R C 1.023 177.337 176.300 0.023 0.000 1.053 282 R CA 0.793 56.904 56.100 0.019 0.000 0.705 282 R CB -3.144 27.167 30.300 0.019 0.000 1.124 282 R HN 0.574 nan 8.270 nan 0.000 0.444 283 A N -0.530 122.308 122.820 0.030 0.000 2.195 283 A HA 0.511 4.835 4.320 0.006 0.000 0.210 283 A C 0.935 178.544 177.584 0.041 0.000 1.165 283 A CA 0.955 53.015 52.037 0.038 0.000 0.806 283 A CB 0.295 19.325 19.000 0.048 0.000 0.847 283 A HN 0.771 nan 8.150 nan 0.000 0.482 284 L N -6.076 115.172 121.223 0.043 0.000 2.455 284 L HA 0.879 5.223 4.340 0.006 0.000 0.264 284 L C 0.382 177.257 176.870 0.008 0.000 0.968 284 L CA -0.515 54.338 54.840 0.022 0.000 0.827 284 L CB 1.739 43.825 42.059 0.044 0.000 1.317 284 L HN -0.088 nan 8.230 nan 0.000 0.407 285 A N 3.691 126.496 122.820 -0.024 0.000 1.984 285 A HA 0.474 4.797 4.320 0.006 0.000 0.214 285 A C 0.786 178.330 177.584 -0.067 0.000 1.173 285 A CA 0.785 52.806 52.037 -0.028 0.000 0.673 285 A CB -0.135 18.848 19.000 -0.028 0.000 0.830 285 A HN 0.645 nan 8.150 nan 0.000 0.453 286 I N 0.708 121.195 120.570 -0.139 0.000 2.533 286 I HA 0.359 4.533 4.170 0.006 0.000 0.290 286 I C -1.052 174.932 176.117 -0.223 0.000 1.056 286 I CA -1.162 60.007 61.300 -0.218 0.000 1.057 286 I CB 2.397 40.141 38.000 -0.426 0.000 1.240 286 I HN -0.026 nan 8.210 nan 0.000 0.423 287 V N 3.118 122.919 119.914 -0.188 0.000 2.481 287 V HA 0.458 4.582 4.120 0.006 0.000 0.286 287 V C -0.262 175.652 176.094 -0.300 0.000 1.042 287 V CA -0.579 61.581 62.300 -0.233 0.000 0.928 287 V CB 1.220 32.968 31.823 -0.124 0.000 0.986 287 V HN 0.774 nan 8.190 nan 0.000 0.462 288 Q N 4.231 123.802 119.800 -0.382 0.000 2.849 288 Q HA 0.332 4.676 4.340 0.006 0.000 0.289 288 Q C -2.603 173.238 176.000 -0.266 0.000 1.012 288 Q CA -1.708 53.920 55.803 -0.292 0.000 0.899 288 Q CB 1.547 30.127 28.738 -0.263 0.000 1.235 288 Q HN 0.632 nan 8.270 nan 0.000 0.457 289 P HA 0.007 nan 4.420 nan 0.000 0.271 289 P C -0.282 177.070 177.300 0.086 0.000 1.216 289 P CA 0.052 63.039 63.100 -0.188 0.000 0.776 289 P CB 1.368 32.757 31.700 -0.518 0.000 0.881 293 H N 0.719 119.680 119.070 -0.181 0.000 2.520 293 H HA 0.299 4.859 4.556 0.006 0.000 0.279 293 H C 2.138 177.445 175.328 -0.035 0.000 0.990 293 H CA 1.036 56.985 56.048 -0.166 0.000 1.288 293 H CB 0.585 30.200 29.762 -0.245 0.000 1.446 293 H HN 0.378 nan 8.280 nan 0.000 0.538 294 K N -0.514 119.970 120.400 0.140 0.000 2.329 294 K HA 0.276 4.600 4.320 0.006 0.000 0.198 294 K C 0.628 177.299 176.600 0.119 0.000 1.085 294 K CA 0.508 56.886 56.287 0.152 0.000 0.961 294 K CB 1.102 33.719 32.500 0.195 0.000 0.971 294 K HN 0.267 nan 8.250 nan 0.000 0.502 295 G N 1.373 110.231 108.800 0.096 0.000 2.787 295 G HA2 -0.255 3.709 3.960 0.006 0.000 0.685 295 G HA3 -0.255 3.709 3.960 0.006 0.000 0.685 295 G C 0.430 175.344 174.900 0.024 0.000 1.437 295 G CA -0.406 44.737 45.100 0.072 0.000 0.872 295 G HN 0.108 nan 8.290 nan 0.000 0.566 296 I N 0.619 121.162 120.570 -0.045 0.000 2.163 296 I HA -0.193 3.981 4.170 0.006 0.000 0.243 296 I C 3.090 179.112 176.117 -0.158 0.000 1.085 296 I CA 2.364 63.523 61.300 -0.235 0.000 1.347 296 I CB -0.464 37.152 38.000 -0.641 0.000 1.044 296 I HN 0.744 nan 8.210 nan 0.000 0.408 297 T N -0.447 114.080 114.554 -0.046 0.000 2.684 297 T HA -0.285 4.069 4.350 0.006 0.000 0.267 297 T C 1.864 176.513 174.700 -0.085 0.000 1.036 297 T CA 1.563 63.660 62.100 -0.005 0.000 1.148 297 T CB -0.213 68.650 68.868 -0.007 0.000 0.863 297 T HN 0.231 nan 8.240 nan 0.000 0.436 298 Q N -0.330 119.386 119.800 -0.141 0.000 2.096 298 Q HA 0.219 4.563 4.340 0.006 0.000 0.197 298 Q C 0.790 176.796 176.000 0.010 0.000 0.964 298 Q CA 0.524 56.273 55.803 -0.090 0.000 0.838 298 Q CB -0.423 28.273 28.738 -0.070 0.000 0.906 298 Q HN 0.544 nan 8.270 nan 0.000 0.444 302 I N 0.953 121.485 120.570 -0.064 0.000 2.286 302 I HA -0.097 4.077 4.170 0.006 0.000 0.245 302 I C 2.347 178.450 176.117 -0.024 0.000 1.104 302 I CA 1.909 63.177 61.300 -0.052 0.000 1.397 302 I CB -0.390 37.547 38.000 -0.105 0.000 1.072 302 I HN 0.366 nan 8.210 nan 0.000 0.417 303 G N 0.775 109.510 108.800 -0.109 0.000 2.446 303 G HA2 -0.269 3.695 3.960 0.006 0.000 0.217 303 G HA3 -0.269 3.695 3.960 0.006 0.000 0.217 303 G C 1.864 176.778 174.900 0.024 0.000 1.168 303 G CA 0.884 45.943 45.100 -0.068 0.000 0.771 303 G HN 0.484 nan 8.290 nan 0.000 0.551 304 A N -0.359 122.478 122.820 0.028 0.000 1.933 304 A HA -0.035 4.289 4.320 0.006 0.000 0.218 304 A C 2.229 179.886 177.584 0.122 0.000 1.175 304 A CA 1.653 53.716 52.037 0.042 0.000 0.628 304 A CB -0.610 18.402 19.000 0.021 0.000 0.814 304 A HN 0.442 nan 8.150 nan 0.000 0.444 305 Y N 0.229 120.543 120.300 0.023 0.000 2.200 305 Y HA -0.042 4.512 4.550 0.007 0.000 0.290 305 Y C 2.715 178.680 175.900 0.109 0.000 1.137 305 Y CA 1.056 59.202 58.100 0.077 0.000 1.163 305 Y CB -0.323 38.158 38.460 0.035 0.000 0.988 305 Y HN 0.323 nan 8.280 nan 0.000 0.518 306 A N -1.073 121.859 122.820 0.187 0.000 1.933 306 A HA -0.246 4.078 4.320 0.006 0.000 0.218 306 A C 1.940 179.530 177.584 0.010 0.000 1.175 306 A CA 1.918 54.017 52.037 0.103 0.000 0.628 306 A CB -1.155 17.884 19.000 0.065 0.000 0.814 306 A HN 0.702 nan 8.150 nan 0.000 0.444 307 H N -0.362 118.652 119.070 -0.093 0.000 2.256 307 H HA -0.112 4.448 4.556 0.006 0.000 0.299 307 H C 1.922 177.042 175.328 -0.346 0.000 1.071 307 H CA 2.348 58.289 56.048 -0.178 0.000 1.280 307 H CB -0.362 29.328 29.762 -0.120 0.000 1.370 307 H HN 0.077 nan 8.280 nan 0.000 0.490 308 V N 0.592 120.401 119.914 -0.175 0.000 2.317 308 V HA -0.320 3.804 4.120 0.006 0.000 0.251 308 V C 1.722 177.462 176.094 -0.591 0.000 1.065 308 V CA 2.405 64.475 62.300 -0.382 0.000 1.049 308 V CB -0.567 31.043 31.823 -0.356 0.000 0.651 308 V HN 0.660 nan 8.190 nan 0.000 0.450 309 H N -1.536 117.332 119.070 -0.337 0.000 2.519 309 H HA 0.192 4.752 4.556 0.007 0.000 0.289 309 H C 0.286 175.607 175.328 -0.012 0.000 1.040 309 H CA 0.115 56.067 56.048 -0.161 0.000 1.165 309 H CB -0.223 29.415 29.762 -0.206 0.000 1.462 309 H HN 0.677 nan 8.280 nan 0.000 0.555 310 H N -0.560 118.470 119.070 -0.066 0.000 2.672 310 H HA -0.138 4.422 4.556 0.006 0.000 0.325 310 H C -0.434 174.886 175.328 -0.014 0.000 1.158 310 H CA 0.554 56.563 56.048 -0.065 0.000 1.134 310 H CB -2.134 27.586 29.762 -0.070 0.000 1.553 310 H HN 0.366 nan 8.280 nan 0.000 0.419 311 I N 0.247 120.843 120.570 0.043 0.000 2.545 311 I HA 0.272 4.446 4.170 0.006 0.000 0.292 311 I C 0.290 176.414 176.117 0.011 0.000 1.040 311 I CA -1.320 60.004 61.300 0.041 0.000 1.068 311 I CB 1.652 39.688 38.000 0.061 0.000 1.251 311 I HN -0.066 nan 8.210 nan 0.000 0.424 312 K N 3.723 124.120 120.400 -0.005 0.000 2.295 312 K HA 0.371 4.694 4.320 0.006 0.000 0.270 312 K C -0.935 175.633 176.600 -0.052 0.000 1.011 312 K CA -0.164 56.115 56.287 -0.014 0.000 0.953 312 K CB 0.953 33.445 32.500 -0.014 0.000 0.956 312 K HN 0.274 nan 8.250 nan 0.000 0.477 313 V N 5.425 125.319 119.914 -0.033 0.000 2.347 313 V HA 0.408 4.532 4.120 0.006 0.000 0.280 313 V C -0.044 176.022 176.094 -0.046 0.000 1.021 313 V CA -0.586 61.674 62.300 -0.066 0.000 0.847 313 V CB 0.728 32.520 31.823 -0.052 0.000 0.990 313 V HN 0.551 nan 8.190 nan 0.000 0.444 314 I N 6.997 127.500 120.570 -0.112 0.000 2.555 314 I HA 0.333 4.507 4.170 0.006 0.000 0.275 314 I C -2.511 173.550 176.117 -0.095 0.000 1.082 314 I CA -1.870 59.396 61.300 -0.057 0.000 1.167 314 I CB 1.810 39.739 38.000 -0.118 0.000 1.312 314 I HN 0.402 nan 8.210 nan 0.000 0.493 315 P HA -0.068 nan 4.420 nan 0.000 0.267 315 P C -0.342 176.796 177.300 -0.269 0.000 1.200 315 P CA 0.291 63.272 63.100 -0.198 0.000 0.772 315 P CB 0.347 31.921 31.700 -0.210 0.000 0.855 316 H N 1.783 120.750 119.070 -0.171 0.000 2.629 316 H HA 0.507 5.067 4.556 0.006 0.000 0.357 316 H C -0.804 174.504 175.328 -0.034 0.000 1.121 316 H CA -0.359 55.643 56.048 -0.075 0.000 1.406 316 H CB 0.757 30.508 29.762 -0.019 0.000 1.456 316 H HN 0.417 nan 8.280 nan 0.000 0.579 317 A N 3.803 126.372 122.820 -0.419 0.000 2.414 317 A HA 0.517 4.841 4.320 0.006 0.000 0.306 317 A C -0.431 176.994 177.584 -0.264 0.000 1.054 317 A CA -0.404 51.557 52.037 -0.127 0.000 0.724 317 A CB 2.209 21.270 19.000 0.103 0.000 1.267 317 A HN 0.736 nan 8.150 nan 0.000 0.418 318 T N 0.601 115.160 114.554 0.008 0.000 2.618 318 T HA 0.567 4.921 4.350 0.006 0.000 0.286 318 T C -0.746 173.953 174.700 -0.002 0.000 1.027 318 T CA -0.481 61.618 62.100 -0.003 0.000 1.063 318 T CB 0.342 69.257 68.868 0.079 0.000 1.440 318 T HN 0.557 nan 8.240 nan 0.000 0.505 319 I N 1.749 122.247 120.570 -0.121 0.000 2.618 319 I HA 0.485 4.659 4.170 0.006 0.000 0.284 319 I C 0.971 177.018 176.117 -0.118 0.000 1.146 319 I CA 1.022 62.237 61.300 -0.143 0.000 1.425 319 I CB 0.421 38.278 38.000 -0.238 0.000 1.383 319 I HN 0.819 nan 8.210 nan 0.000 0.562 320 G N 3.400 112.103 108.800 -0.162 0.000 2.325 320 G HA2 0.402 4.366 3.960 0.006 0.000 0.297 320 G HA3 0.402 4.366 3.960 0.006 0.000 0.297 320 G C -0.008 174.698 174.900 -0.323 0.000 1.448 320 G CA -0.128 44.780 45.100 -0.320 0.000 0.838 320 G HN 0.622 nan 8.290 nan 0.000 0.579 321 A N -1.102 121.502 122.820 -0.358 0.000 1.898 321 A HA 0.467 4.791 4.320 0.006 0.000 0.216 321 A C 2.092 179.495 177.584 -0.301 0.000 1.181 321 A CA 2.796 54.665 52.037 -0.281 0.000 0.620 321 A CB -0.523 18.325 19.000 -0.254 0.000 0.819 321 A HN 2.768 nan 8.150 nan 0.000 0.442 322 G N -2.187 106.381 108.800 -0.387 0.000 2.672 322 G HA2 -0.128 3.836 3.960 0.006 0.000 0.197 322 G HA3 -0.128 3.836 3.960 0.006 0.000 0.197 322 G C 0.813 175.575 174.900 -0.231 0.000 0.995 322 G CA 0.274 45.217 45.100 -0.262 0.000 0.754 322 G HN 0.154 nan 8.290 nan 0.000 0.505 323 I N 1.855 122.260 120.570 -0.274 0.000 2.113 323 I HA 0.002 4.176 4.170 0.006 0.000 0.238 323 I C 2.712 178.808 176.117 -0.035 0.000 1.070 323 I CA 2.108 63.332 61.300 -0.128 0.000 1.332 323 I CB -1.585 36.379 38.000 -0.061 0.000 1.044 323 I HN 0.380 nan 8.210 nan 0.000 0.402 324 F N 1.066 121.028 119.950 0.019 0.000 2.325 324 F HA -0.035 4.496 4.527 0.006 0.000 0.299 324 F C 2.155 177.939 175.800 -0.026 0.000 1.090 324 F CA 0.377 58.382 58.000 0.007 0.000 1.392 324 F CB -1.657 37.365 39.000 0.037 0.000 1.053 324 F HN -0.009 nan 8.300 nan 0.000 0.521 325 L N 1.739 123.035 121.223 0.122 0.000 2.083 325 L HA 0.079 4.423 4.340 0.006 0.000 0.209 325 L C 2.388 179.259 176.870 0.003 0.000 1.083 325 L CA 1.815 56.731 54.840 0.127 0.000 0.752 325 L CB -1.242 40.870 42.059 0.088 0.000 0.899 325 L HN 0.186 nan 8.230 nan 0.000 0.433 326 A N -0.453 122.360 122.820 -0.012 0.000 1.930 326 A HA -0.013 4.311 4.320 0.006 0.000 0.217 326 A C 2.471 180.019 177.584 -0.061 0.000 1.175 326 A CA 1.473 53.490 52.037 -0.034 0.000 0.627 326 A CB -1.080 17.912 19.000 -0.013 0.000 0.815 326 A HN 0.571 nan 8.150 nan 0.000 0.443 327 A N -0.671 122.126 122.820 -0.038 0.000 1.883 327 A HA -0.159 4.165 4.320 0.006 0.000 0.217 327 A C 2.471 179.901 177.584 -0.257 0.000 1.186 327 A CA 2.224 54.194 52.037 -0.111 0.000 0.624 327 A CB -1.071 17.891 19.000 -0.063 0.000 0.822 327 A HN 0.523 nan 8.150 nan 0.000 0.444 328 S N -0.597 114.961 115.700 -0.236 0.000 2.370 328 S HA -0.123 4.350 4.470 0.006 0.000 0.226 328 S C 1.897 176.369 174.600 -0.214 0.000 1.033 328 S CA 1.561 59.569 58.200 -0.320 0.000 1.011 328 S CB -0.478 62.742 63.200 0.035 0.000 0.852 328 S HN 0.497 nan 8.310 nan 0.000 0.457 329 L N 0.844 121.920 121.223 -0.246 0.000 2.056 329 L HA -0.079 4.265 4.340 0.006 0.000 0.207 329 L C 2.957 179.740 176.870 -0.146 0.000 1.078 329 L CA 0.961 55.642 54.840 -0.266 0.000 0.749 329 L CB -0.604 41.277 42.059 -0.297 0.000 0.901 329 L HN 0.312 nan 8.230 nan 0.000 0.433 330 Q N 0.042 119.762 119.800 -0.134 0.000 2.050 330 Q HA -0.181 4.163 4.340 0.006 0.000 0.202 330 Q C 2.398 178.333 176.000 -0.108 0.000 0.980 330 Q CA 1.929 57.671 55.803 -0.102 0.000 0.840 330 Q CB -0.328 28.352 28.738 -0.097 0.000 0.898 330 Q HN 0.533 nan 8.270 nan 0.000 0.424 331 A N 0.369 123.089 122.820 -0.166 0.000 1.897 331 A HA -0.093 4.231 4.320 0.006 0.000 0.215 331 A C 2.441 180.064 177.584 0.065 0.000 1.181 331 A CA 1.509 53.485 52.037 -0.101 0.000 0.620 331 A CB -0.452 18.413 19.000 -0.224 0.000 0.821 331 A HN 0.313 nan 8.150 nan 0.000 0.443 332 S N 0.189 115.948 115.700 0.099 0.000 2.400 332 S HA -0.118 4.356 4.470 0.006 0.000 0.232 332 S C 2.162 176.805 174.600 0.071 0.000 1.025 332 S CA 1.195 59.489 58.200 0.156 0.000 0.993 332 S CB -0.416 62.892 63.200 0.181 0.000 0.808 332 S HN 0.794 nan 8.310 nan 0.000 0.478 333 A N 0.752 123.582 122.820 0.017 0.000 2.067 333 A HA 0.274 4.598 4.320 0.006 0.000 0.219 333 A C 2.036 179.626 177.584 0.010 0.000 1.158 333 A CA 1.402 53.443 52.037 0.007 0.000 0.661 333 A CB -0.488 18.505 19.000 -0.013 0.000 0.801 333 A HN 0.512 nan 8.150 nan 0.000 0.452 334 A N -1.255 121.568 122.820 0.006 0.000 2.348 334 A HA 0.552 4.876 4.320 0.006 0.000 0.224 334 A C 0.546 178.128 177.584 -0.004 0.000 1.227 334 A CA -0.216 51.817 52.037 -0.006 0.000 0.885 334 A CB -0.041 18.940 19.000 -0.031 0.000 0.933 334 A HN 0.355 nan 8.150 nan 0.000 0.506 335 L N -0.469 120.769 121.223 0.024 0.000 2.295 335 L HA 0.446 4.790 4.340 0.006 0.000 0.285 335 L C 1.564 178.456 176.870 0.035 0.000 1.035 335 L CA -0.508 54.346 54.840 0.023 0.000 0.806 335 L CB 1.702 43.797 42.059 0.061 0.000 1.214 335 L HN 0.245 nan 8.230 nan 0.000 0.426 336 A N 2.566 125.404 122.820 0.030 0.000 1.902 336 A HA -0.153 4.171 4.320 0.006 0.000 0.217 336 A C 1.511 179.159 177.584 0.107 0.000 1.181 336 A CA 1.597 53.687 52.037 0.089 0.000 0.623 336 A CB -0.362 18.744 19.000 0.177 0.000 0.818 336 A HN 0.819 nan 8.150 nan 0.000 0.443 337 N N -0.435 118.332 118.700 0.113 0.000 2.383 337 N HA 0.132 4.876 4.740 0.006 0.000 0.192 337 N C -0.388 175.162 175.510 0.067 0.000 1.141 337 N CA 0.066 53.166 53.050 0.083 0.000 0.851 337 N CB 0.203 38.731 38.487 0.068 0.000 0.976 337 N HN 0.174 nan 8.380 nan 0.000 0.465 338 V N 1.204 121.165 119.914 0.078 0.000 2.397 338 V HA -0.009 4.115 4.120 0.006 0.000 0.262 338 V C 1.029 177.190 176.094 0.113 0.000 1.047 338 V CA 0.103 62.460 62.300 0.095 0.000 1.003 338 V CB 0.885 32.780 31.823 0.120 0.000 1.037 338 V HN 0.131 nan 8.190 nan 0.000 0.480 339 D N 2.585 123.061 120.400 0.126 0.000 2.271 339 D HA 0.090 4.734 4.640 0.006 0.000 0.206 339 D C 0.375 176.802 176.300 0.211 0.000 0.967 339 D CA 0.689 54.783 54.000 0.157 0.000 0.867 339 D CB 0.401 41.306 40.800 0.175 0.000 0.960 339 D HN 0.612 nan 8.370 nan 0.000 0.509 340 C N -1.295 118.155 119.300 0.250 0.000 3.176 340 C HA 0.370 4.834 4.460 0.006 0.000 0.343 340 C C -2.143 173.079 174.990 0.387 0.000 1.332 340 C CA -0.819 58.416 59.018 0.362 0.000 1.200 340 C CB 1.046 29.096 27.740 0.518 0.000 1.440 340 C HN 0.326 nan 8.230 nan 0.000 0.458 341 H N 1.779 121.046 119.070 0.329 0.000 3.042 341 H HA 0.349 4.909 4.556 0.007 0.000 0.345 341 H C -0.742 174.653 175.328 0.112 0.000 1.052 341 H CA -0.041 56.131 56.048 0.206 0.000 1.311 341 H CB 1.854 31.652 29.762 0.060 0.000 1.810 341 H HN 0.894 nan 8.280 nan 0.000 0.505 342 E N 3.409 123.523 120.200 -0.144 0.000 2.442 342 E HA 0.029 4.383 4.350 0.006 0.000 0.262 342 E C -1.160 175.488 176.600 0.081 0.000 1.004 342 E CA 0.145 56.178 56.400 -0.611 0.000 0.928 342 E CB 0.427 29.883 29.700 -0.406 0.000 0.937 342 E HN 0.279 nan 8.360 nan 0.000 0.446 343 F N 4.435 124.206 119.950 -0.298 0.000 2.577 343 F HA 0.203 4.734 4.527 0.007 0.000 0.344 343 F C -0.962 174.716 175.800 -0.204 0.000 1.145 343 F CA -0.824 57.092 58.000 -0.140 0.000 0.996 343 F CB 1.316 40.120 39.000 -0.328 0.000 1.248 343 F HN 0.338 nan 8.300 nan 0.000 0.447 344 Q N 6.161 125.688 119.800 -0.454 0.000 2.534 344 Q HA 0.051 4.395 4.340 0.006 0.000 0.223 344 Q C 1.034 176.458 176.000 -0.961 0.000 1.239 344 Q CA 0.088 55.547 55.803 -0.573 0.000 0.936 344 Q CB 0.000 28.607 28.738 -0.219 0.000 1.457 344 Q HN 0.993 nan 8.270 nan 0.000 0.547 345 H N -0.217 117.961 119.070 -1.486 0.000 2.319 345 H HA -0.184 4.376 4.556 0.006 0.000 0.297 345 H C 1.726 176.827 175.328 -0.378 0.000 1.097 345 H CA 1.980 57.260 56.048 -1.280 0.000 1.285 345 H CB -0.220 28.609 29.762 -1.555 0.000 1.368 345 H HN 0.452 nan 8.280 nan 0.000 0.495 346 S N 0.174 115.348 115.700 -0.877 0.000 2.469 346 S HA -0.067 4.406 4.470 0.006 0.000 0.238 346 S C 1.935 176.443 174.600 -0.153 0.000 0.998 346 S CA 1.357 59.340 58.200 -0.363 0.000 0.957 346 S CB -0.306 62.635 63.200 -0.433 0.000 0.764 346 S HN 0.525 nan 8.310 nan 0.000 0.514 347 I N -0.859 119.618 120.570 -0.156 0.000 2.947 347 I HA 0.178 4.352 4.170 0.006 0.000 0.263 347 I C 2.055 178.186 176.117 0.025 0.000 1.130 347 I CA 0.308 61.584 61.300 -0.039 0.000 1.448 347 I CB -0.270 37.717 38.000 -0.022 0.000 1.222 347 I HN 0.177 nan 8.210 nan 0.000 0.453 348 F N 2.311 122.217 119.950 -0.073 0.000 2.095 348 F HA -0.257 4.274 4.527 0.006 0.000 0.298 348 F C 2.396 178.249 175.800 0.089 0.000 1.104 348 F CA 1.956 59.994 58.000 0.064 0.000 1.232 348 F CB 0.018 39.180 39.000 0.271 0.000 0.987 348 F HN -0.035 nan 8.300 nan 0.000 0.475 349 E N 0.406 120.766 120.200 0.267 0.000 2.017 349 E HA -0.167 4.187 4.350 0.006 0.000 0.193 349 E C -0.575 176.056 176.600 0.053 0.000 0.997 349 E CA 1.943 58.468 56.400 0.209 0.000 0.804 349 E CB -1.393 28.485 29.700 0.296 0.000 0.757 349 E HN 0.295 nan 8.360 nan 0.000 0.448 350 P HA -0.038 nan 4.420 nan 0.000 0.230 350 P C 0.096 177.361 177.300 -0.059 0.000 1.158 350 P CA 0.981 64.079 63.100 -0.003 0.000 0.769 350 P CB 0.181 31.886 31.700 0.008 0.000 0.807 351 N N -0.340 118.293 118.700 -0.112 0.000 2.336 351 N HA 0.074 4.818 4.740 0.006 0.000 0.189 351 N C 1.632 177.001 175.510 -0.235 0.000 1.113 351 N CA 0.100 53.047 53.050 -0.170 0.000 0.858 351 N CB -0.376 37.997 38.487 -0.190 0.000 0.970 351 N HN 0.141 nan 8.380 nan 0.000 0.471 352 R N 0.816 121.170 120.500 -0.244 0.000 2.103 352 R HA -0.067 4.277 4.340 0.006 0.000 0.242 352 R C 1.685 177.886 176.300 -0.164 0.000 1.142 352 R CA 1.221 57.175 56.100 -0.243 0.000 0.960 352 R CB -0.215 29.992 30.300 -0.155 0.000 0.858 352 R HN 0.298 nan 8.270 nan 0.000 0.439 353 R N 0.836 121.263 120.500 -0.120 0.000 2.170 353 R HA -0.121 4.223 4.340 0.006 0.000 0.242 353 R C 1.947 178.176 176.300 -0.118 0.000 1.145 353 R CA 1.108 57.149 56.100 -0.097 0.000 0.984 353 R CB -0.468 29.788 30.300 -0.074 0.000 0.869 353 R HN 0.287 nan 8.270 nan 0.000 0.455 354 L N 0.652 121.786 121.223 -0.148 0.000 2.554 354 L HA 0.149 4.493 4.340 0.006 0.000 0.226 354 L C 0.580 177.329 176.870 -0.200 0.000 1.137 354 L CA 0.237 54.975 54.840 -0.170 0.000 0.863 354 L CB -0.160 41.792 42.059 -0.179 0.000 0.985 354 L HN 0.048 nan 8.230 nan 0.000 0.451 355 L N 0.032 121.145 121.223 -0.184 0.000 2.354 355 L HA 0.590 4.934 4.340 0.006 0.000 0.269 355 L C -0.298 176.489 176.870 -0.138 0.000 1.005 355 L CA -0.984 53.745 54.840 -0.184 0.000 0.819 355 L CB 2.263 44.208 42.059 -0.190 0.000 1.311 355 L HN -0.246 nan 8.230 nan 0.000 0.423 356 V N -1.299 118.539 119.914 -0.127 0.000 3.096 356 V HA 1.084 5.208 4.120 0.006 0.000 0.319 356 V C 0.287 176.346 176.094 -0.058 0.000 1.103 356 V CA 0.067 62.319 62.300 -0.080 0.000 1.016 356 V CB 1.173 32.955 31.823 -0.068 0.000 1.090 356 V HN 1.069 nan 8.190 nan 0.000 0.449 357 G N 1.639 110.422 108.800 -0.029 0.000 2.483 357 G HA2 0.237 4.201 3.960 0.006 0.000 0.521 357 G HA3 0.237 4.201 3.960 0.006 0.000 0.521 357 G C -1.220 173.682 174.900 0.004 0.000 1.278 357 G CA 0.008 45.103 45.100 -0.009 0.000 0.965 357 G HN 1.662 nan 8.290 nan 0.000 0.504 361 C N 3.221 122.348 119.300 -0.289 0.000 2.522 361 C HA 0.855 5.318 4.460 0.006 0.000 0.344 361 C C -1.274 173.465 174.990 -0.419 0.000 1.104 361 C CA -0.356 58.212 59.018 -0.751 0.000 1.317 361 C CB -0.825 25.803 27.740 -1.855 0.000 1.896 361 C HN 0.521 nan 8.230 nan 0.000 0.443 362 L N 4.473 125.506 121.223 -0.315 0.000 2.518 362 L HA 0.661 5.005 4.340 0.006 0.000 0.257 362 L C -0.202 176.472 176.870 -0.326 0.000 0.980 362 L CA -0.489 54.264 54.840 -0.146 0.000 0.837 362 L CB 1.677 43.712 42.059 -0.041 0.000 1.410 362 L HN 0.673 nan 8.230 nan 0.000 0.410 363 N N 1.932 120.443 118.700 -0.316 0.000 2.714 363 N HA -0.209 4.535 4.740 0.006 0.000 0.252 363 N C 0.903 175.966 175.510 -0.745 0.000 1.014 363 N CA 1.505 54.301 53.050 -0.423 0.000 0.735 363 N CB -0.835 37.524 38.487 -0.213 0.000 0.924 363 N HN 1.408 nan 8.380 nan 0.000 0.540 364 G N -0.372 107.423 108.800 -1.676 0.000 2.221 364 G HA2 -0.297 3.667 3.960 0.006 0.000 0.265 364 G HA3 -0.297 3.667 3.960 0.006 0.000 0.265 364 G C -0.288 174.220 174.900 -0.653 0.000 1.041 364 G CA 0.828 45.080 45.100 -1.413 0.000 0.807 364 G HN 0.623 nan 8.290 nan 0.000 0.502 365 E N -1.297 118.539 120.200 -0.607 0.000 2.311 365 E HA 0.347 4.700 4.350 0.006 0.000 0.281 365 E C -1.052 175.325 176.600 -0.370 0.000 0.905 365 E CA -0.899 55.299 56.400 -0.336 0.000 0.778 365 E CB 1.342 30.908 29.700 -0.224 0.000 1.240 365 E HN 0.176 nan 8.360 nan 0.000 0.410 366 Y N 1.177 121.310 120.300 -0.278 0.000 2.465 366 Y HA 0.095 4.648 4.550 0.006 0.000 0.331 366 Y C 0.347 176.138 175.900 -0.182 0.000 1.102 366 Y CA -0.054 57.874 58.100 -0.288 0.000 1.358 366 Y CB 0.695 38.978 38.460 -0.295 0.000 1.213 366 Y HN 0.215 nan 8.280 nan 0.000 0.525 367 V N 5.793 125.711 119.914 0.007 0.000 2.432 367 V HA 0.108 4.231 4.120 0.006 0.000 0.271 367 V C -0.122 175.993 176.094 0.035 0.000 1.046 367 V CA -0.885 61.421 62.300 0.011 0.000 0.945 367 V CB 0.875 32.699 31.823 0.001 0.000 0.992 367 V HN 0.454 nan 8.190 nan 0.000 0.471 368 V N 9.207 129.129 119.914 0.013 0.000 2.479 368 V HA 0.152 4.276 4.120 0.006 0.000 0.281 368 V C -1.655 174.444 176.094 0.009 0.000 1.031 368 V CA -1.289 61.009 62.300 -0.003 0.000 1.038 368 V CB 0.785 32.599 31.823 -0.014 0.000 0.981 368 V HN 0.776 nan 8.190 nan 0.000 0.478 369 P HA 0.049 nan 4.420 nan 0.000 0.266 369 P C 0.570 177.879 177.300 0.016 0.000 1.195 369 P CA 0.094 63.206 63.100 0.020 0.000 0.768 369 P CB 0.329 32.041 31.700 0.020 0.000 0.838 370 T N -0.575 113.991 114.554 0.019 0.000 3.330 370 T HA 0.423 4.777 4.350 0.006 0.000 0.249 370 T C 0.905 175.621 174.700 0.026 0.000 0.980 370 T CA 0.010 62.122 62.100 0.020 0.000 0.920 370 T CB -1.196 67.683 68.868 0.019 0.000 1.065 370 T HN 0.806 nan 8.240 nan 0.000 0.588 371 G N 2.428 111.245 108.800 0.029 0.000 2.752 371 G HA2 -0.087 3.877 3.960 0.006 0.000 0.234 371 G HA3 -0.087 3.877 3.960 0.006 0.000 0.234 371 G C -2.733 172.192 174.900 0.041 0.000 1.367 371 G CA -0.749 44.375 45.100 0.040 0.000 0.879 371 G HN 0.547 nan 8.290 nan 0.000 0.563 372 P HA 0.528 nan 4.420 nan 0.000 0.276 372 P C 1.183 178.525 177.300 0.070 0.000 1.261 372 P CA 1.308 64.446 63.100 0.062 0.000 0.800 372 P CB 0.521 32.261 31.700 0.065 0.000 1.066 373 G N 0.041 108.891 108.800 0.084 0.000 2.574 373 G HA2 -0.311 3.652 3.960 0.006 0.000 0.286 373 G HA3 -0.311 3.652 3.960 0.006 0.000 0.286 373 G C 0.570 175.519 174.900 0.083 0.000 1.212 373 G CA 0.236 45.393 45.100 0.096 0.000 0.979 373 G HN 0.453 nan 8.290 nan 0.000 0.557 374 L N 2.061 123.335 121.223 0.086 0.000 2.131 374 L HA 0.236 4.580 4.340 0.006 0.000 0.210 374 L C 3.061 179.955 176.870 0.039 0.000 1.092 374 L CA 2.783 57.658 54.840 0.059 0.000 0.759 374 L CB -1.390 40.712 42.059 0.072 0.000 0.903 374 L HN 2.350 nan 8.230 nan 0.000 0.435 375 G N -1.113 107.715 108.800 0.047 0.000 2.199 375 G HA2 -0.226 3.737 3.960 0.006 0.000 0.254 375 G HA3 -0.226 3.737 3.960 0.006 0.000 0.254 375 G C 0.433 175.345 174.900 0.019 0.000 0.982 375 G CA 0.547 45.667 45.100 0.033 0.000 0.632 375 G HN 0.585 nan 8.290 nan 0.000 0.529 376 V N -2.631 117.290 119.914 0.011 0.000 2.960 376 V HA 1.000 5.124 4.120 0.006 0.000 0.315 376 V C -0.498 175.567 176.094 -0.047 0.000 1.087 376 V CA -0.641 61.644 62.300 -0.026 0.000 0.982 376 V CB 2.101 33.898 31.823 -0.042 0.000 1.039 376 V HN 0.368 nan 8.190 nan 0.000 0.437 377 E N 2.458 122.582 120.200 -0.127 0.000 2.430 377 E HA 0.538 4.892 4.350 0.006 0.000 0.279 377 E C -3.052 173.302 176.600 -0.410 0.000 1.003 377 E CA -2.101 54.138 56.400 -0.269 0.000 0.801 377 E CB 2.860 32.471 29.700 -0.149 0.000 1.313 377 E HN 0.617 nan 8.360 nan 0.000 0.459 378 P HA 0.033 nan 4.420 nan 0.000 0.275 378 P C -0.650 176.411 177.300 -0.398 0.000 1.227 378 P CA -0.283 62.450 63.100 -0.612 0.000 0.781 378 P CB 0.740 31.867 31.700 -0.956 0.000 0.906 379 S N 2.653 118.190 115.700 -0.271 0.000 2.608 379 S HA 0.159 4.632 4.470 0.006 0.000 0.261 379 S C 1.243 175.748 174.600 -0.158 0.000 1.314 379 S CA -0.367 57.727 58.200 -0.177 0.000 0.992 379 S CB 0.471 63.589 63.200 -0.138 0.000 0.935 379 S HN 0.196 nan 8.310 nan 0.000 0.564 380 K N 1.212 121.552 120.400 -0.100 0.000 2.074 380 K HA -0.172 4.152 4.320 0.006 0.000 0.209 380 K C 2.048 178.601 176.600 -0.078 0.000 1.048 380 K CA 1.993 58.237 56.287 -0.072 0.000 0.926 380 K CB -0.895 31.580 32.500 -0.042 0.000 0.713 380 K HN 0.917 nan 8.250 nan 0.000 0.444 381 E N 0.498 120.649 120.200 -0.080 0.000 2.012 381 E HA -0.195 4.159 4.350 0.006 0.000 0.197 381 E C 1.928 178.470 176.600 -0.098 0.000 1.007 381 E CA 1.416 57.771 56.400 -0.076 0.000 0.816 381 E CB -0.135 29.523 29.700 -0.070 0.000 0.762 381 E HN 0.215 nan 8.360 nan 0.000 0.451 382 A N 0.670 123.410 122.820 -0.133 0.000 1.948 382 A HA -0.283 4.041 4.320 0.006 0.000 0.220 382 A C 2.088 179.561 177.584 -0.184 0.000 1.177 382 A CA 1.977 53.915 52.037 -0.164 0.000 0.636 382 A CB -0.692 18.177 19.000 -0.218 0.000 0.815 382 A HN 0.442 nan 8.150 nan 0.000 0.449 383 Q N -0.990 118.691 119.800 -0.199 0.000 2.291 383 Q HA -0.067 4.277 4.340 0.006 0.000 0.205 383 Q C 2.042 177.974 176.000 -0.112 0.000 0.970 383 Q CA 0.914 56.605 55.803 -0.185 0.000 0.876 383 Q CB -0.344 28.314 28.738 -0.134 0.000 0.935 383 Q HN 0.704 nan 8.270 nan 0.000 0.455 384 G N 0.305 109.057 108.800 -0.080 0.000 2.484 384 G HA2 -0.127 3.837 3.960 0.006 0.000 0.218 384 G HA3 -0.127 3.837 3.960 0.006 0.000 0.218 384 G C 1.214 176.093 174.900 -0.036 0.000 1.130 384 G CA 0.240 45.313 45.100 -0.044 0.000 0.784 384 G HN 0.203 nan 8.290 nan 0.000 0.543 385 L N 0.134 121.325 121.223 -0.052 0.000 2.529 385 L HA 0.267 4.611 4.340 0.006 0.000 0.223 385 L C 0.263 177.125 176.870 -0.014 0.000 1.113 385 L CA -0.596 54.224 54.840 -0.033 0.000 0.861 385 L CB -0.082 41.952 42.059 -0.042 0.000 1.012 385 L HN 0.026 nan 8.230 nan 0.000 0.461 386 L N 1.855 123.055 121.223 -0.039 0.000 2.462 386 L HA 0.058 4.402 4.340 0.006 0.000 0.272 386 L C 0.309 177.260 176.870 0.136 0.000 1.166 386 L CA 0.670 55.510 54.840 -0.000 0.000 0.880 386 L CB 0.083 42.005 42.059 -0.228 0.000 1.142 386 L HN 0.016 nan 8.230 nan 0.000 0.473 387 K N 4.531 125.059 120.400 0.214 0.000 2.316 387 K HA 0.219 4.543 4.320 0.006 0.000 0.267 387 K C -0.150 176.651 176.600 0.335 0.000 1.025 387 K CA -0.728 55.692 56.287 0.222 0.000 0.896 387 K CB 1.368 33.947 32.500 0.133 0.000 1.124 387 K HN 0.398 nan 8.250 nan 0.000 0.451 388 K N 2.960 123.567 120.400 0.345 0.000 2.382 388 K HA 0.001 4.325 4.320 0.006 0.000 0.275 388 K C 0.199 176.848 176.600 0.082 0.000 1.009 388 K CA -0.156 56.230 56.287 0.165 0.000 0.970 388 K CB 0.556 33.121 32.500 0.108 0.000 0.934 388 K HN 0.537 nan 8.250 nan 0.000 0.479 389 H N 0.000 119.005 119.070 -0.108 0.000 2.539 389 H HA 0.000 4.560 4.556 0.006 0.000 0.296 389 H CA 0.000 56.006 56.048 -0.070 0.000 1.023 389 H CB 0.000 29.715 29.762 -0.078 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496