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 3a9c_1_D DATA FIRST_RESID 1 DATA SEQUENCE MAVVKEVLEI AEKIKNMEIR GAGKIARSAA YALQLQAEKS KATNVDEFWK DATA SEQUENCE EMKQAAKILF ETRPTAVSLP NALRYVMHRG KIAYSSGADL EQLRFVIINA DATA SEQUENCE AKEFIHNSEK ALERIGEFGA KRIEDGDVIM THCHSKAAIS VMKTAWEQGK DATA SEQUENCE DIKVIVTETR PKWQGKITAK ELASYGIPVI YVVDSAARHY MKMTDKVVMG DATA SEQUENCE ADSITVNGAV INKIGTALIA LTAKEHRVWT MIAAETYKFH PETMLGQLVE DATA SEQUENCE IEMRDPTEVI PEDELKTWPK NIEVWNPAFD VTPPEYVDVI ITERGIIPPY DATA SEQUENCE AAIDILREEF GWALKYTEPW ED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 A N 1.196 123.994 122.820 -0.037 0.000 2.594 2 A HA 0.646 4.966 4.320 0.000 0.000 0.292 2 A C -0.208 177.355 177.584 -0.036 0.000 1.026 2 A CA 0.175 52.195 52.037 -0.029 0.000 0.983 2 A CB -0.279 18.706 19.000 -0.025 0.000 1.233 2 A HN 1.971 nan 8.150 nan 0.000 0.519 3 V N -0.266 119.621 119.914 -0.045 0.000 2.863 3 V HA 0.315 4.435 4.120 0.000 0.000 0.307 3 V C 1.084 177.156 176.094 -0.037 0.000 1.061 3 V CA -0.559 61.710 62.300 -0.053 0.000 1.024 3 V CB 1.617 33.397 31.823 -0.071 0.000 1.049 3 V HN 0.228 nan 8.190 nan 0.000 0.471 4 V N 3.513 123.405 119.914 -0.036 0.000 3.237 4 V HA 0.089 4.209 4.120 0.000 0.000 0.305 4 V C 1.554 177.630 176.094 -0.030 0.000 1.096 4 V CA 0.494 62.778 62.300 -0.027 0.000 1.130 4 V CB 1.246 33.053 31.823 -0.027 0.000 1.048 4 V HN 1.057 nan 8.190 nan 0.000 0.484 5 K N 2.056 122.443 120.400 -0.022 0.000 2.228 5 K HA -0.033 4.288 4.320 0.000 0.000 0.202 5 K C 1.308 177.896 176.600 -0.020 0.000 1.051 5 K CA 1.219 57.494 56.287 -0.019 0.000 0.960 5 K CB -0.148 32.345 32.500 -0.011 0.000 0.743 5 K HN 0.752 nan 8.250 nan 0.000 0.458 6 E N 1.695 121.881 120.200 -0.024 0.000 2.077 6 E HA -0.131 4.219 4.350 0.000 0.000 0.193 6 E C 2.271 178.852 176.600 -0.031 0.000 0.989 6 E CA 1.103 57.489 56.400 -0.023 0.000 0.800 6 E CB -0.716 28.960 29.700 -0.039 0.000 0.746 6 E HN 0.174 nan 8.360 nan 0.000 0.452 7 V N 2.134 122.018 119.914 -0.049 0.000 2.295 7 V HA -0.235 3.885 4.120 0.000 0.000 0.246 7 V C 2.609 178.676 176.094 -0.045 0.000 1.049 7 V CA 1.443 63.709 62.300 -0.057 0.000 1.024 7 V CB -0.580 31.198 31.823 -0.075 0.000 0.648 7 V HN 0.181 nan 8.190 nan 0.000 0.447 8 L N -0.424 120.775 121.223 -0.040 0.000 2.079 8 L HA -0.212 4.128 4.340 0.000 0.000 0.210 8 L C 2.572 179.428 176.870 -0.024 0.000 1.081 8 L CA 1.675 56.494 54.840 -0.034 0.000 0.752 8 L CB -0.610 41.431 42.059 -0.030 0.000 0.896 8 L HN 0.445 nan 8.230 nan 0.000 0.433 9 E N 0.353 120.544 120.200 -0.015 0.000 2.028 9 E HA -0.206 4.144 4.350 0.000 0.000 0.191 9 E C 2.285 178.884 176.600 -0.002 0.000 0.988 9 E CA 1.196 57.593 56.400 -0.005 0.000 0.799 9 E CB -0.126 29.577 29.700 0.005 0.000 0.755 9 E HN 0.453 nan 8.360 nan 0.000 0.447 10 I N 1.389 121.962 120.570 0.004 0.000 2.248 10 I HA -0.304 3.866 4.170 0.000 0.000 0.248 10 I C 2.550 178.662 176.117 -0.008 0.000 1.107 10 I CA 1.077 62.385 61.300 0.013 0.000 1.373 10 I CB -0.349 37.668 38.000 0.029 0.000 1.055 10 I HN 0.098 nan 8.210 nan 0.000 0.418 11 A N 0.159 122.963 122.820 -0.025 0.000 1.930 11 A HA -0.225 4.095 4.320 0.000 0.000 0.217 11 A C 2.201 179.764 177.584 -0.034 0.000 1.175 11 A CA 1.734 53.748 52.037 -0.040 0.000 0.627 11 A CB -0.438 18.529 19.000 -0.054 0.000 0.815 11 A HN 0.372 nan 8.150 nan 0.000 0.443 12 E N 0.537 120.721 120.200 -0.026 0.000 2.051 12 E HA -0.156 4.194 4.350 0.000 0.000 0.192 12 E C 1.936 178.525 176.600 -0.018 0.000 0.991 12 E CA 1.740 58.127 56.400 -0.022 0.000 0.799 12 E CB -0.200 29.490 29.700 -0.016 0.000 0.748 12 E HN 0.602 nan 8.360 nan 0.000 0.449 13 K N -0.125 120.268 120.400 -0.011 0.000 2.097 13 K HA -0.108 4.212 4.320 0.000 0.000 0.206 13 K C 2.239 178.832 176.600 -0.012 0.000 1.049 13 K CA 1.438 57.720 56.287 -0.007 0.000 0.933 13 K CB -0.197 32.304 32.500 0.001 0.000 0.717 13 K HN 0.253 nan 8.250 nan 0.000 0.442 14 I N 1.040 121.599 120.570 -0.018 0.000 2.286 14 I HA -0.227 3.943 4.170 0.000 0.000 0.245 14 I C 2.575 178.672 176.117 -0.033 0.000 1.104 14 I CA 1.003 62.288 61.300 -0.025 0.000 1.397 14 I CB -0.159 37.820 38.000 -0.035 0.000 1.072 14 I HN 0.110 nan 8.210 nan 0.000 0.417 15 K N 0.942 121.319 120.400 -0.038 0.000 2.148 15 K HA -0.120 4.201 4.320 0.000 0.000 0.204 15 K C 0.941 177.522 176.600 -0.031 0.000 1.050 15 K CA 1.083 57.345 56.287 -0.042 0.000 0.942 15 K CB -0.003 32.470 32.500 -0.044 0.000 0.724 15 K HN 0.314 nan 8.250 nan 0.000 0.446 16 N N 0.818 119.504 118.700 -0.023 0.000 2.276 16 N HA 0.068 4.809 4.740 0.000 0.000 0.212 16 N C -0.125 175.377 175.510 -0.014 0.000 1.127 16 N CA 0.084 53.123 53.050 -0.018 0.000 0.834 16 N CB 0.225 38.703 38.487 -0.014 0.000 1.014 16 N HN 0.156 nan 8.380 nan 0.000 0.491 17 M N -0.055 119.536 119.600 -0.015 0.000 2.253 17 M HA -0.263 4.218 4.480 0.000 0.000 0.199 17 M C 0.403 176.700 176.300 -0.005 0.000 0.342 17 M CA 0.672 55.967 55.300 -0.010 0.000 0.417 17 M CB -1.236 31.359 32.600 -0.008 0.000 1.338 17 M HN 0.210 nan 8.290 nan 0.000 0.920 18 E N 0.054 120.251 120.200 -0.005 0.000 2.230 18 E HA 0.114 4.464 4.350 0.000 0.000 0.192 18 E C 0.355 176.955 176.600 0.001 0.000 0.987 18 E CA 0.625 57.024 56.400 -0.002 0.000 0.841 18 E CB 0.387 30.086 29.700 -0.002 0.000 0.783 18 E HN 0.630 nan 8.360 nan 0.000 0.481 19 I N 1.708 122.278 120.570 0.000 0.000 2.354 19 I HA 0.277 4.447 4.170 0.000 0.000 0.286 19 I C -0.159 175.961 176.117 0.005 0.000 1.007 19 I CA -0.417 60.885 61.300 0.003 0.000 1.167 19 I CB 1.281 39.283 38.000 0.002 0.000 1.320 19 I HN -0.177 nan 8.210 nan 0.000 0.458 20 R N 3.524 124.030 120.500 0.011 0.000 2.787 20 R HA 0.837 5.177 4.340 0.000 0.000 0.271 20 R C -0.411 175.905 176.300 0.027 0.000 0.993 20 R CA -0.593 55.518 56.100 0.018 0.000 0.993 20 R CB 2.090 32.402 30.300 0.021 0.000 1.155 20 R HN 0.833 nan 8.270 nan 0.000 0.486 21 G N 0.013 108.834 108.800 0.035 0.000 2.911 21 G HA2 0.008 3.969 3.960 0.000 0.000 0.686 21 G HA3 0.008 3.969 3.960 0.000 0.000 0.686 21 G C 0.345 175.281 174.900 0.059 0.000 1.136 21 G CA -0.372 44.758 45.100 0.049 0.000 0.764 21 G HN 0.717 nan 8.290 nan 0.000 0.626 22 A N 1.307 124.181 122.820 0.089 0.000 1.892 22 A HA 0.187 4.507 4.320 0.000 0.000 0.218 22 A C 2.862 180.545 177.584 0.165 0.000 1.188 22 A CA 3.007 55.131 52.037 0.145 0.000 0.631 22 A CB -0.921 18.197 19.000 0.197 0.000 0.822 22 A HN 2.394 nan 8.150 nan 0.000 0.447 23 G N -0.555 108.360 108.800 0.192 0.000 2.433 23 G HA2 -0.232 3.729 3.960 0.000 0.000 0.216 23 G HA3 -0.232 3.729 3.960 0.000 0.000 0.216 23 G C 1.684 176.570 174.900 -0.023 0.000 1.186 23 G CA 1.270 46.440 45.100 0.116 0.000 0.779 23 G HN 0.536 nan 8.290 nan 0.000 0.543 24 K N 0.047 120.452 120.400 0.009 0.000 2.032 24 K HA 0.051 4.372 4.320 0.000 0.000 0.209 24 K C 2.448 179.042 176.600 -0.010 0.000 1.048 24 K CA 1.018 57.301 56.287 -0.007 0.000 0.927 24 K CB -0.286 32.217 32.500 0.005 0.000 0.712 24 K HN 0.349 nan 8.250 nan 0.000 0.441 25 I N 0.561 121.129 120.570 -0.002 0.000 2.179 25 I HA -0.305 3.865 4.170 0.000 0.000 0.242 25 I C 2.415 178.525 176.117 -0.011 0.000 1.088 25 I CA 1.245 62.542 61.300 -0.005 0.000 1.357 25 I CB -0.499 37.500 38.000 -0.001 0.000 1.051 25 I HN 0.188 nan 8.210 nan 0.000 0.409 26 A N 1.014 123.812 122.820 -0.037 0.000 1.883 26 A HA -0.219 4.101 4.320 0.000 0.000 0.217 26 A C 2.423 180.059 177.584 0.086 0.000 1.186 26 A CA 1.586 53.612 52.037 -0.018 0.000 0.624 26 A CB -0.642 18.230 19.000 -0.214 0.000 0.822 26 A HN 0.315 nan 8.150 nan 0.000 0.444 27 R N -0.469 120.039 120.500 0.014 0.000 2.096 27 R HA -0.084 4.257 4.340 0.000 0.000 0.235 27 R C 2.526 178.882 176.300 0.095 0.000 1.127 27 R CA 1.508 57.644 56.100 0.061 0.000 0.968 27 R CB -0.431 29.849 30.300 -0.034 0.000 0.861 27 R HN 0.508 nan 8.270 nan 0.000 0.440 28 S N 0.541 116.275 115.700 0.056 0.000 2.368 28 S HA -0.111 4.359 4.470 0.000 0.000 0.225 28 S C 2.006 176.664 174.600 0.097 0.000 1.030 28 S CA 1.230 59.480 58.200 0.084 0.000 0.999 28 S CB -0.056 63.170 63.200 0.042 0.000 0.844 28 S HN 0.480 nan 8.310 nan 0.000 0.459 29 A N 1.237 124.082 122.820 0.043 0.000 1.930 29 A HA 0.211 4.531 4.320 0.000 0.000 0.217 29 A C 2.292 179.880 177.584 0.006 0.000 1.175 29 A CA 1.522 53.556 52.037 -0.005 0.000 0.627 29 A CB -0.889 18.078 19.000 -0.054 0.000 0.815 29 A HN 0.501 nan 8.150 nan 0.000 0.443 30 A N -1.802 121.049 122.820 0.052 0.000 1.969 30 A HA -0.074 4.246 4.320 0.000 0.000 0.218 30 A C 2.078 179.750 177.584 0.146 0.000 1.169 30 A CA 1.528 53.609 52.037 0.074 0.000 0.635 30 A CB -0.665 18.445 19.000 0.183 0.000 0.810 30 A HN 0.663 nan 8.150 nan 0.000 0.445 31 Y N 0.404 120.728 120.300 0.039 0.000 2.457 31 Y HA 0.136 4.686 4.550 0.000 0.000 0.292 31 Y C 2.455 178.365 175.900 0.017 0.000 1.125 31 Y CA 0.411 58.532 58.100 0.036 0.000 1.254 31 Y CB -0.339 38.141 38.460 0.033 0.000 1.012 31 Y HN 0.307 nan 8.280 nan 0.000 0.555 32 A N 0.128 122.943 122.820 -0.008 0.000 1.872 32 A HA -0.106 4.214 4.320 0.000 0.000 0.214 32 A C 2.218 179.726 177.584 -0.126 0.000 1.187 32 A CA 1.593 53.572 52.037 -0.097 0.000 0.614 32 A CB -1.011 17.958 19.000 -0.050 0.000 0.826 32 A HN 0.476 nan 8.150 nan 0.000 0.442 33 L N -0.749 120.425 121.223 -0.082 0.000 2.079 33 L HA -0.255 4.085 4.340 0.000 0.000 0.210 33 L C 2.886 179.724 176.870 -0.054 0.000 1.081 33 L CA 1.830 56.625 54.840 -0.075 0.000 0.752 33 L CB -0.562 41.470 42.059 -0.044 0.000 0.896 33 L HN 0.579 nan 8.230 nan 0.000 0.433 34 Q N 0.411 120.172 119.800 -0.065 0.000 2.050 34 Q HA -0.196 4.145 4.340 0.000 0.000 0.202 34 Q C 2.409 178.323 176.000 -0.144 0.000 0.980 34 Q CA 1.418 57.182 55.803 -0.065 0.000 0.840 34 Q CB -0.003 28.707 28.738 -0.045 0.000 0.898 34 Q HN 0.517 nan 8.270 nan 0.000 0.424 35 L N 0.410 121.450 121.223 -0.306 0.000 2.046 35 L HA -0.211 4.129 4.340 0.000 0.000 0.208 35 L C 2.620 179.426 176.870 -0.106 0.000 1.077 35 L CA 1.219 55.898 54.840 -0.268 0.000 0.747 35 L CB -0.410 41.437 42.059 -0.352 0.000 0.896 35 L HN 0.316 nan 8.230 nan 0.000 0.432 36 Q N 0.318 120.068 119.800 -0.084 0.000 2.167 36 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 36 Q C 2.046 178.100 176.000 0.090 0.000 0.970 36 Q CA 1.870 57.657 55.803 -0.027 0.000 0.855 36 Q CB -0.130 28.562 28.738 -0.078 0.000 0.911 36 Q HN 0.433 nan 8.270 nan 0.000 0.438 37 A N -0.178 122.718 122.820 0.127 0.000 2.021 37 A HA -0.059 4.261 4.320 0.000 0.000 0.216 37 A C 1.765 179.477 177.584 0.214 0.000 1.163 37 A CA 1.096 53.349 52.037 0.359 0.000 0.676 37 A CB -0.219 18.980 19.000 0.332 0.000 0.818 37 A HN 0.485 nan 8.150 nan 0.000 0.453 38 E N -0.138 120.112 120.200 0.083 0.000 2.122 38 E HA -0.041 4.309 4.350 0.000 0.000 0.190 38 E C 1.118 177.733 176.600 0.024 0.000 0.977 38 E CA 0.797 57.216 56.400 0.033 0.000 0.820 38 E CB -0.020 29.679 29.700 -0.000 0.000 0.770 38 E HN 0.499 nan 8.360 nan 0.000 0.462 39 K N 1.020 121.437 120.400 0.027 0.000 2.387 39 K HA 0.155 4.475 4.320 0.000 0.000 0.198 39 K C 0.386 177.013 176.600 0.045 0.000 1.022 39 K CA -0.210 56.090 56.287 0.021 0.000 1.128 39 K CB 0.789 33.290 32.500 0.003 0.000 0.853 39 K HN -0.134 nan 8.250 nan 0.000 0.523 40 S N 1.323 117.079 115.700 0.094 0.000 2.561 40 S HA -0.088 4.383 4.470 0.000 0.000 0.294 40 S C 1.185 175.832 174.600 0.078 0.000 1.294 40 S CA 0.243 58.529 58.200 0.142 0.000 1.055 40 S CB 0.657 64.043 63.200 0.309 0.000 0.819 40 S HN 0.192 nan 8.310 nan 0.000 0.503 41 K N 3.776 124.225 120.400 0.082 0.000 2.211 41 K HA 0.355 4.675 4.320 0.000 0.000 0.201 41 K C 0.872 177.506 176.600 0.057 0.000 1.052 41 K CA 0.834 57.152 56.287 0.051 0.000 0.973 41 K CB -0.603 31.921 32.500 0.040 0.000 0.766 41 K HN 0.743 nan 8.250 nan 0.000 0.466 42 A N 0.068 122.948 122.820 0.099 0.000 2.609 42 A HA 0.035 4.355 4.320 0.000 0.000 0.235 42 A C 0.773 178.390 177.584 0.054 0.000 1.092 42 A CA 1.221 53.321 52.037 0.106 0.000 0.780 42 A CB -0.167 18.963 19.000 0.217 0.000 1.031 42 A HN 0.550 nan 8.150 nan 0.000 0.515 43 T N -2.863 111.724 114.554 0.055 0.000 3.130 43 T HA 0.306 4.656 4.350 0.000 0.000 0.288 43 T C -0.098 174.626 174.700 0.039 0.000 0.936 43 T CA 0.238 62.355 62.100 0.028 0.000 0.897 43 T CB -0.772 68.111 68.868 0.024 0.000 1.178 43 T HN 1.128 nan 8.240 nan 0.000 0.543 44 N N -0.851 117.895 118.700 0.076 0.000 2.647 44 N HA 0.564 5.304 4.740 0.000 0.000 0.266 44 N C 0.547 176.154 175.510 0.162 0.000 1.373 44 N CA -0.822 52.285 53.050 0.094 0.000 0.807 44 N CB 1.126 39.664 38.487 0.086 0.000 1.513 44 N HN -0.202 nan 8.380 nan 0.000 0.505 45 V N 0.508 120.527 119.914 0.176 0.000 2.214 45 V HA -0.249 3.871 4.120 0.000 0.000 0.245 45 V C 1.128 177.403 176.094 0.302 0.000 1.047 45 V CA 2.386 64.845 62.300 0.264 0.000 0.998 45 V CB -0.943 31.029 31.823 0.247 0.000 0.633 45 V HN 0.787 nan 8.190 nan 0.000 0.446 46 D N -0.740 119.813 120.400 0.255 0.000 2.265 46 D HA -0.186 4.454 4.640 0.000 0.000 0.208 46 D C 2.110 178.500 176.300 0.150 0.000 0.977 46 D CA 1.269 55.401 54.000 0.219 0.000 0.871 46 D CB -0.106 40.810 40.800 0.194 0.000 0.925 46 D HN 0.583 nan 8.370 nan 0.000 0.485 47 E N -0.899 119.393 120.200 0.154 0.000 2.051 47 E HA -0.120 4.231 4.350 0.000 0.000 0.189 47 E C 1.725 178.406 176.600 0.134 0.000 0.979 47 E CA 0.247 56.716 56.400 0.115 0.000 0.803 47 E CB -0.054 29.714 29.700 0.113 0.000 0.761 47 E HN 0.248 nan 8.360 nan 0.000 0.451 48 F N 1.281 121.266 119.950 0.058 0.000 2.084 48 F HA -0.188 4.339 4.527 0.000 0.000 0.296 48 F C 2.124 177.957 175.800 0.054 0.000 1.111 48 F CA 1.693 59.727 58.000 0.056 0.000 1.224 48 F CB -0.712 38.344 39.000 0.093 0.000 0.991 48 F HN 0.226 nan 8.300 nan 0.000 0.471 49 W N 1.763 122.925 121.300 -0.229 0.000 2.363 49 W HA -0.201 4.459 4.660 0.000 0.000 0.296 49 W C 2.062 178.360 176.519 -0.368 0.000 1.212 49 W CA 1.412 58.499 57.345 -0.430 0.000 1.260 49 W CB -0.281 28.866 29.460 -0.522 0.000 1.131 49 W HN -0.033 nan 8.180 nan 0.000 0.530 50 K N 1.293 121.502 120.400 -0.319 0.000 2.057 50 K HA -0.226 4.094 4.320 0.000 0.000 0.207 50 K C 1.970 178.354 176.600 -0.360 0.000 1.049 50 K CA 2.236 58.317 56.287 -0.344 0.000 0.931 50 K CB -0.553 31.874 32.500 -0.121 0.000 0.714 50 K HN 0.544 nan 8.250 nan 0.000 0.440 51 E N -0.446 119.584 120.200 -0.283 0.000 2.274 51 E HA -0.121 4.230 4.350 0.000 0.000 0.194 51 E C 1.770 178.157 176.600 -0.354 0.000 0.996 51 E CA 0.594 56.847 56.400 -0.244 0.000 0.840 51 E CB -0.090 29.532 29.700 -0.130 0.000 0.772 51 E HN 0.064 nan 8.360 nan 0.000 0.491 52 M N 1.183 120.451 119.600 -0.554 0.000 2.254 52 M HA -0.008 4.472 4.480 0.000 0.000 0.265 52 M C 1.888 177.839 176.300 -0.582 0.000 1.066 52 M CA 1.279 56.221 55.300 -0.598 0.000 1.123 52 M CB -0.405 31.731 32.600 -0.773 0.000 1.388 52 M HN 0.109 nan 8.290 nan 0.000 0.425 53 K N -0.220 119.755 120.400 -0.709 0.000 2.167 53 K HA -0.152 4.168 4.320 0.000 0.000 0.203 53 K C 1.999 178.432 176.600 -0.279 0.000 1.052 53 K CA 0.932 56.905 56.287 -0.523 0.000 0.956 53 K CB -0.122 32.025 32.500 -0.589 0.000 0.735 53 K HN 0.221 nan 8.250 nan 0.000 0.451 54 Q N 1.413 121.054 119.800 -0.266 0.000 2.079 54 Q HA -0.087 4.254 4.340 0.000 0.000 0.200 54 Q C 1.843 177.738 176.000 -0.176 0.000 0.974 54 Q CA 1.870 57.569 55.803 -0.173 0.000 0.840 54 Q CB -0.226 28.423 28.738 -0.147 0.000 0.898 54 Q HN 0.246 nan 8.270 nan 0.000 0.430 55 A N 0.404 123.098 122.820 -0.210 0.000 1.898 55 A HA 0.026 4.346 4.320 0.000 0.000 0.216 55 A C 2.299 179.741 177.584 -0.236 0.000 1.181 55 A CA 1.706 53.627 52.037 -0.193 0.000 0.620 55 A CB -1.169 17.717 19.000 -0.189 0.000 0.819 55 A HN 0.553 nan 8.150 nan 0.000 0.442 56 A N -0.692 121.947 122.820 -0.302 0.000 2.067 56 A HA -0.096 4.224 4.320 0.000 0.000 0.219 56 A C 2.060 179.234 177.584 -0.684 0.000 1.158 56 A CA 1.797 53.562 52.037 -0.454 0.000 0.661 56 A CB -0.342 18.424 19.000 -0.389 0.000 0.801 56 A HN 0.546 nan 8.150 nan 0.000 0.452 57 K N -0.358 119.780 120.400 -0.437 0.000 2.116 57 K HA 0.073 4.394 4.320 0.000 0.000 0.203 57 K C 1.687 178.214 176.600 -0.122 0.000 1.052 57 K CA 0.803 56.916 56.287 -0.290 0.000 0.952 57 K CB -0.194 32.274 32.500 -0.053 0.000 0.729 57 K HN 0.507 nan 8.250 nan 0.000 0.446 58 I N 1.156 121.645 120.570 -0.135 0.000 2.110 58 I HA -0.320 3.850 4.170 0.000 0.000 0.236 58 I C 2.190 178.242 176.117 -0.109 0.000 1.068 58 I CA 1.174 62.418 61.300 -0.094 0.000 1.333 58 I CB -0.360 37.584 38.000 -0.094 0.000 1.054 58 I HN 0.140 nan 8.210 nan 0.000 0.402 59 L N -0.032 121.105 121.223 -0.144 0.000 2.021 59 L HA -0.307 4.034 4.340 0.000 0.000 0.215 59 L C 2.642 179.427 176.870 -0.141 0.000 1.074 59 L CA 1.693 56.448 54.840 -0.142 0.000 0.760 59 L CB -0.771 41.186 42.059 -0.169 0.000 0.889 59 L HN 0.222 nan 8.230 nan 0.000 0.433 60 F N 1.196 120.922 119.950 -0.373 0.000 2.065 60 F HA -0.265 4.262 4.527 0.000 0.000 0.298 60 F C 2.341 178.043 175.800 -0.163 0.000 1.112 60 F CA 1.949 59.736 58.000 -0.355 0.000 1.212 60 F CB -0.314 38.332 39.000 -0.589 0.000 0.975 60 F HN 0.064 nan 8.300 nan 0.000 0.476 61 E N -0.564 119.507 120.200 -0.216 0.000 2.516 61 E HA -0.114 4.236 4.350 0.000 0.000 0.199 61 E C 1.968 178.445 176.600 -0.205 0.000 1.069 61 E CA 0.901 57.149 56.400 -0.254 0.000 0.876 61 E CB -0.262 29.407 29.700 -0.052 0.000 0.843 61 E HN 0.606 nan 8.360 nan 0.000 0.530 62 T N -1.305 113.137 114.554 -0.185 0.000 2.867 62 T HA -0.081 4.269 4.350 0.000 0.000 0.268 62 T C 1.051 175.668 174.700 -0.138 0.000 1.057 62 T CA 0.527 62.549 62.100 -0.130 0.000 1.136 62 T CB 0.135 68.941 68.868 -0.103 0.000 0.874 62 T HN -0.043 nan 8.240 nan 0.000 0.466 63 R N 0.831 121.213 120.500 -0.197 0.000 2.912 63 R HA 0.278 4.618 4.340 0.000 0.000 0.278 63 R C -2.670 173.479 176.300 -0.252 0.000 1.533 63 R CA -1.337 54.660 56.100 -0.171 0.000 1.061 63 R CB 1.836 32.069 30.300 -0.112 0.000 1.313 63 R HN 0.080 nan 8.270 nan 0.000 0.443 64 P HA -0.197 nan 4.420 nan 0.000 0.216 64 P C 1.322 178.543 177.300 -0.133 0.000 1.150 64 P CA 1.465 64.392 63.100 -0.287 0.000 0.837 64 P CB 0.342 31.945 31.700 -0.162 0.000 0.786 65 T N -2.493 112.013 114.554 -0.079 0.000 2.812 65 T HA 0.081 4.431 4.350 0.000 0.000 0.264 65 T C 1.168 175.849 174.700 -0.031 0.000 1.042 65 T CA 0.453 62.535 62.100 -0.030 0.000 1.140 65 T CB -1.314 67.536 68.868 -0.030 0.000 0.870 65 T HN 0.123 nan 8.240 nan 0.000 0.445 66 A N 1.071 123.861 122.820 -0.050 0.000 2.616 66 A HA 0.280 4.601 4.320 0.000 0.000 0.234 66 A C 1.472 179.060 177.584 0.006 0.000 1.024 66 A CA 0.166 52.182 52.037 -0.035 0.000 0.758 66 A CB -0.028 18.947 19.000 -0.042 0.000 0.939 66 A HN 0.317 nan 8.150 nan 0.000 0.510 67 V N 2.616 122.525 119.914 -0.007 0.000 2.521 67 V HA -0.110 4.010 4.120 0.000 0.000 0.239 67 V C 2.668 178.814 176.094 0.087 0.000 1.053 67 V CA 1.907 64.231 62.300 0.040 0.000 1.073 67 V CB -0.741 31.034 31.823 -0.080 0.000 0.746 67 V HN 1.164 nan 8.190 nan 0.000 0.476 68 S N 0.862 116.620 115.700 0.098 0.000 2.419 68 S HA -0.175 4.295 4.470 0.000 0.000 0.233 68 S C 1.949 176.572 174.600 0.039 0.000 1.016 68 S CA 1.642 59.927 58.200 0.141 0.000 0.974 68 S CB -0.571 62.765 63.200 0.226 0.000 0.786 68 S HN 0.383 nan 8.310 nan 0.000 0.492 69 L N 3.131 124.368 121.223 0.023 0.000 1.955 69 L HA 0.104 4.444 4.340 0.000 0.000 0.213 69 L C -1.026 175.855 176.870 0.017 0.000 1.072 69 L CA 1.924 56.760 54.840 -0.006 0.000 0.755 69 L CB -1.558 40.487 42.059 -0.024 0.000 0.888 69 L HN 0.118 nan 8.230 nan 0.000 0.432 70 P HA -0.137 nan 4.420 nan 0.000 0.216 70 P C 1.059 178.434 177.300 0.124 0.000 1.150 70 P CA 1.600 64.873 63.100 0.288 0.000 0.843 70 P CB -0.204 31.761 31.700 0.442 0.000 0.787 71 N N -0.820 117.823 118.700 -0.096 0.000 2.188 71 N HA -0.075 4.666 4.740 0.000 0.000 0.184 71 N C 1.680 176.916 175.510 -0.456 0.000 1.018 71 N CA 1.389 54.126 53.050 -0.521 0.000 0.858 71 N CB -0.742 37.177 38.487 -0.946 0.000 0.989 71 N HN 0.067 nan 8.380 nan 0.000 0.426 72 A N 1.316 123.909 122.820 -0.378 0.000 1.930 72 A HA -0.022 4.298 4.320 0.000 0.000 0.217 72 A C 2.365 179.718 177.584 -0.386 0.000 1.175 72 A CA 0.736 52.292 52.037 -0.801 0.000 0.627 72 A CB -0.555 18.145 19.000 -0.500 0.000 0.815 72 A HN 0.158 nan 8.150 nan 0.000 0.443 73 L N -1.105 120.034 121.223 -0.141 0.000 1.961 73 L HA -0.207 4.133 4.340 0.000 0.000 0.210 73 L C 2.847 179.868 176.870 0.251 0.000 1.072 73 L CA 1.761 56.597 54.840 -0.006 0.000 0.749 73 L CB -0.692 41.253 42.059 -0.190 0.000 0.889 73 L HN 0.322 nan 8.230 nan 0.000 0.432 74 R N -0.852 119.893 120.500 0.410 0.000 2.113 74 R HA -0.281 4.059 4.340 0.000 0.000 0.244 74 R C 2.298 178.851 176.300 0.422 0.000 1.142 74 R CA 2.285 58.656 56.100 0.452 0.000 0.953 74 R CB -0.901 29.642 30.300 0.404 0.000 0.860 74 R HN 0.281 nan 8.270 nan 0.000 0.438 75 Y N 0.976 121.441 120.300 0.276 0.000 2.081 75 Y HA -0.310 4.240 4.550 0.000 0.000 0.280 75 Y C 2.153 178.190 175.900 0.229 0.000 1.163 75 Y CA 1.862 60.162 58.100 0.334 0.000 1.135 75 Y CB -0.137 38.458 38.460 0.225 0.000 0.970 75 Y HN -0.171 nan 8.280 nan 0.000 0.498 76 V N -0.179 119.933 119.914 0.329 0.000 2.346 76 V HA -0.272 3.848 4.120 0.000 0.000 0.244 76 V C 2.101 178.343 176.094 0.246 0.000 1.037 76 V CA 1.739 64.196 62.300 0.262 0.000 1.029 76 V CB -0.477 31.450 31.823 0.174 0.000 0.663 76 V HN 0.409 nan 8.190 nan 0.000 0.454 77 M N -0.636 119.135 119.600 0.284 0.000 2.659 77 M HA -0.019 4.462 4.480 0.000 0.000 0.243 77 M C 1.860 178.392 176.300 0.386 0.000 1.111 77 M CA 1.220 56.739 55.300 0.366 0.000 1.070 77 M CB -1.422 31.402 32.600 0.373 0.000 1.525 77 M HN 0.527 nan 8.290 nan 0.000 0.517 78 H N 0.446 119.641 119.070 0.208 0.000 2.370 78 H HA 0.137 4.694 4.556 0.000 0.000 0.304 78 H C 1.935 177.306 175.328 0.071 0.000 1.055 78 H CA 1.510 57.641 56.048 0.138 0.000 1.373 78 H CB 0.315 30.151 29.762 0.123 0.000 1.423 78 H HN 0.210 nan 8.280 nan 0.000 0.533 79 R N -0.458 120.052 120.500 0.015 0.000 2.189 79 R HA 0.028 4.368 4.340 0.000 0.000 0.218 79 R C 2.267 178.556 176.300 -0.019 0.000 1.074 79 R CA 0.829 56.900 56.100 -0.047 0.000 0.991 79 R CB -0.007 30.289 30.300 -0.007 0.000 0.883 79 R HN 0.407 nan 8.270 nan 0.000 0.457 80 G N 1.105 109.949 108.800 0.074 0.000 2.408 80 G HA2 -0.232 3.728 3.960 0.000 0.000 0.213 80 G HA3 -0.232 3.728 3.960 0.000 0.000 0.213 80 G C 1.300 176.016 174.900 -0.307 0.000 1.177 80 G CA 0.119 45.275 45.100 0.092 0.000 0.802 80 G HN 0.185 nan 8.290 nan 0.000 0.533 81 K N 0.033 120.282 120.400 -0.252 0.000 2.209 81 K HA 0.052 4.372 4.320 0.000 0.000 0.204 81 K C 2.290 178.689 176.600 -0.334 0.000 1.048 81 K CA 0.731 56.745 56.287 -0.455 0.000 0.940 81 K CB -0.200 32.301 32.500 0.002 0.000 0.729 81 K HN 0.362 nan 8.250 nan 0.000 0.451 82 I N 0.538 120.931 120.570 -0.294 0.000 2.193 82 I HA -0.213 3.957 4.170 0.000 0.000 0.240 82 I C 2.443 178.442 176.117 -0.198 0.000 1.084 82 I CA 1.010 62.159 61.300 -0.252 0.000 1.365 82 I CB -0.370 37.477 38.000 -0.255 0.000 1.064 82 I HN 0.242 nan 8.210 nan 0.000 0.410 83 A N 0.490 123.220 122.820 -0.151 0.000 1.873 83 A HA -0.329 3.991 4.320 0.000 0.000 0.218 83 A C 2.296 179.796 177.584 -0.141 0.000 1.193 83 A CA 1.997 53.977 52.037 -0.094 0.000 0.629 83 A CB -1.293 17.701 19.000 -0.011 0.000 0.826 83 A HN 0.539 nan 8.150 nan 0.000 0.447 84 Y N 1.434 121.504 120.300 -0.383 0.000 2.040 84 Y HA -0.275 4.276 4.550 0.000 0.000 0.275 84 Y C 2.682 178.379 175.900 -0.339 0.000 1.171 84 Y CA 1.915 59.726 58.100 -0.482 0.000 1.123 84 Y CB -0.848 36.960 38.460 -1.087 0.000 0.963 84 Y HN 0.276 nan 8.280 nan 0.000 0.493 85 S N -0.628 114.728 115.700 -0.573 0.000 2.442 85 S HA -0.135 4.335 4.470 0.000 0.000 0.236 85 S C 1.682 176.069 174.600 -0.355 0.000 1.007 85 S CA 1.155 59.037 58.200 -0.529 0.000 0.965 85 S CB -0.413 62.601 63.200 -0.310 0.000 0.773 85 S HN 0.444 nan 8.310 nan 0.000 0.504 86 S N 0.599 116.141 115.700 -0.264 0.000 2.840 86 S HA 0.308 4.778 4.470 0.000 0.000 0.235 86 S C 1.456 175.954 174.600 -0.170 0.000 0.968 86 S CA 0.345 58.439 58.200 -0.177 0.000 1.026 86 S CB -0.428 62.698 63.200 -0.123 0.000 0.788 86 S HN 0.717 nan 8.310 nan 0.000 0.487 87 G N 1.553 110.208 108.800 -0.242 0.000 2.186 87 G HA2 -0.317 3.643 3.960 0.000 0.000 0.266 87 G HA3 -0.317 3.643 3.960 0.000 0.000 0.266 87 G C 0.331 175.163 174.900 -0.114 0.000 0.982 87 G CA 0.140 45.126 45.100 -0.190 0.000 0.670 87 G HN 0.955 nan 8.290 nan 0.000 0.533 88 A N 0.322 123.082 122.820 -0.101 0.000 2.587 88 A HA 0.429 4.749 4.320 0.000 0.000 0.233 88 A C 0.846 178.442 177.584 0.021 0.000 1.049 88 A CA 1.073 53.093 52.037 -0.029 0.000 0.754 88 A CB 0.013 19.010 19.000 -0.005 0.000 0.977 88 A HN 1.255 nan 8.150 nan 0.000 0.509 89 D N 1.298 121.715 120.400 0.027 0.000 2.414 89 D HA 0.235 4.875 4.640 0.000 0.000 0.251 89 D C 1.100 177.454 176.300 0.090 0.000 1.252 89 D CA -0.108 53.920 54.000 0.047 0.000 0.999 89 D CB 0.245 41.055 40.800 0.017 0.000 1.093 89 D HN 0.402 nan 8.370 nan 0.000 0.515 90 L N -0.472 120.798 121.223 0.079 0.000 1.976 90 L HA -0.074 4.266 4.340 0.000 0.000 0.209 90 L C 2.067 178.917 176.870 -0.033 0.000 1.071 90 L CA 1.842 56.725 54.840 0.072 0.000 0.746 90 L CB -1.162 40.920 42.059 0.039 0.000 0.890 90 L HN 0.583 nan 8.230 nan 0.000 0.432 91 E N -0.495 119.676 120.200 -0.047 0.000 2.209 91 E HA -0.265 4.085 4.350 0.000 0.000 0.196 91 E C 2.086 178.683 176.600 -0.005 0.000 0.993 91 E CA 1.587 57.948 56.400 -0.066 0.000 0.819 91 E CB -0.157 29.516 29.700 -0.044 0.000 0.745 91 E HN 0.873 nan 8.360 nan 0.000 0.477 92 Q N -0.896 118.923 119.800 0.032 0.000 2.339 92 Q HA 0.032 4.372 4.340 0.000 0.000 0.205 92 Q C 1.972 178.084 176.000 0.187 0.000 0.925 92 Q CA 0.669 56.520 55.803 0.080 0.000 0.898 92 Q CB -0.597 28.144 28.738 0.005 0.000 1.013 92 Q HN 0.287 nan 8.270 nan 0.000 0.504 93 L N 1.071 122.408 121.223 0.191 0.000 2.079 93 L HA -0.069 4.271 4.340 0.000 0.000 0.210 93 L C 2.537 179.660 176.870 0.421 0.000 1.081 93 L CA 2.118 57.139 54.840 0.301 0.000 0.752 93 L CB -0.550 41.747 42.059 0.397 0.000 0.896 93 L HN 0.356 nan 8.230 nan 0.000 0.433 94 R N -1.215 119.466 120.500 0.302 0.000 2.080 94 R HA -0.274 4.066 4.340 0.000 0.000 0.236 94 R C 2.382 178.840 176.300 0.263 0.000 1.137 94 R CA 2.179 58.416 56.100 0.228 0.000 0.943 94 R CB -0.816 29.324 30.300 -0.266 0.000 0.846 94 R HN 0.416 nan 8.270 nan 0.000 0.431 95 F N 0.946 120.944 119.950 0.081 0.000 2.120 95 F HA -0.251 4.276 4.527 0.000 0.000 0.300 95 F C 1.868 177.738 175.800 0.117 0.000 1.095 95 F CA 1.741 59.789 58.000 0.080 0.000 1.249 95 F CB -0.354 38.676 39.000 0.049 0.000 0.995 95 F HN -0.117 nan 8.300 nan 0.000 0.480 96 V N 1.098 121.218 119.914 0.343 0.000 2.223 96 V HA -0.343 3.777 4.120 0.000 0.000 0.244 96 V C 2.466 178.650 176.094 0.150 0.000 1.045 96 V CA 2.347 64.790 62.300 0.237 0.000 1.000 96 V CB -0.706 31.258 31.823 0.235 0.000 0.635 96 V HN 0.380 nan 8.190 nan 0.000 0.445 97 I N -0.334 120.366 120.570 0.217 0.000 2.248 97 I HA -0.314 3.857 4.170 0.000 0.000 0.248 97 I C 2.269 178.472 176.117 0.143 0.000 1.107 97 I CA 1.863 63.287 61.300 0.207 0.000 1.373 97 I CB -0.377 37.778 38.000 0.260 0.000 1.055 97 I HN 0.304 nan 8.210 nan 0.000 0.418 98 I N 0.393 121.016 120.570 0.088 0.000 2.286 98 I HA -0.250 3.921 4.170 0.000 0.000 0.245 98 I C 1.994 178.098 176.117 -0.022 0.000 1.104 98 I CA 1.442 62.756 61.300 0.023 0.000 1.397 98 I CB -0.448 37.532 38.000 -0.034 0.000 1.072 98 I HN 0.231 nan 8.210 nan 0.000 0.417 99 N N 0.728 119.348 118.700 -0.134 0.000 2.331 99 N HA -0.053 4.687 4.740 0.000 0.000 0.180 99 N C 1.751 177.311 175.510 0.083 0.000 1.019 99 N CA 1.144 54.123 53.050 -0.117 0.000 0.881 99 N CB -0.026 38.289 38.487 -0.286 0.000 0.972 99 N HN 0.318 nan 8.380 nan 0.000 0.435 100 A N 0.343 123.256 122.820 0.154 0.000 1.872 100 A HA 0.162 4.482 4.320 0.000 0.000 0.214 100 A C 2.244 180.058 177.584 0.383 0.000 1.187 100 A CA 1.495 53.724 52.037 0.320 0.000 0.614 100 A CB -1.005 18.163 19.000 0.280 0.000 0.826 100 A HN 0.284 nan 8.150 nan 0.000 0.442 101 A N 0.066 123.045 122.820 0.264 0.000 1.858 101 A HA -0.175 4.146 4.320 0.000 0.000 0.216 101 A C 2.117 179.857 177.584 0.259 0.000 1.190 101 A CA 1.866 54.055 52.037 0.253 0.000 0.617 101 A CB -0.533 18.573 19.000 0.177 0.000 0.827 101 A HN 0.505 nan 8.150 nan 0.000 0.443 102 K N -0.669 119.846 120.400 0.192 0.000 2.063 102 K HA -0.212 4.108 4.320 0.000 0.000 0.208 102 K C 2.151 178.859 176.600 0.180 0.000 1.048 102 K CA 1.624 58.009 56.287 0.163 0.000 0.928 102 K CB -0.160 32.395 32.500 0.091 0.000 0.713 102 K HN 0.720 nan 8.250 nan 0.000 0.442 103 E N 0.181 120.503 120.200 0.203 0.000 2.072 103 E HA -0.193 4.157 4.350 0.000 0.000 0.191 103 E C 1.868 178.583 176.600 0.191 0.000 0.985 103 E CA 0.834 57.367 56.400 0.221 0.000 0.801 103 E CB -0.066 29.798 29.700 0.273 0.000 0.750 103 E HN 0.216 nan 8.360 nan 0.000 0.452 104 F N 1.251 121.207 119.950 0.009 0.000 2.113 104 F HA -0.128 4.399 4.527 0.000 0.000 0.297 104 F C 1.966 177.727 175.800 -0.066 0.000 1.103 104 F CA 1.354 59.239 58.000 -0.191 0.000 1.248 104 F CB -0.147 38.700 39.000 -0.255 0.000 0.999 104 F HN -0.002 nan 8.300 nan 0.000 0.475 105 I N -0.597 120.046 120.570 0.120 0.000 2.127 105 I HA -0.367 3.804 4.170 0.000 0.000 0.241 105 I C 2.483 178.589 176.117 -0.017 0.000 1.075 105 I CA 1.930 63.250 61.300 0.033 0.000 1.334 105 I CB -0.776 37.296 38.000 0.120 0.000 1.040 105 I HN 0.187 nan 8.210 nan 0.000 0.405 106 H N 1.546 120.600 119.070 -0.026 0.000 2.290 106 H HA -0.239 4.317 4.556 0.000 0.000 0.298 106 H C 2.126 177.424 175.328 -0.050 0.000 1.087 106 H CA 2.288 58.322 56.048 -0.024 0.000 1.291 106 H CB -0.343 29.424 29.762 0.010 0.000 1.369 106 H HN 0.281 nan 8.280 nan 0.000 0.492 107 N N -0.279 118.360 118.700 -0.101 0.000 2.137 107 N HA -0.194 4.546 4.740 0.000 0.000 0.190 107 N C 2.093 177.490 175.510 -0.189 0.000 1.017 107 N CA 1.686 54.643 53.050 -0.154 0.000 0.859 107 N CB -0.411 38.011 38.487 -0.108 0.000 1.002 107 N HN 0.407 nan 8.380 nan 0.000 0.428 108 S N 0.358 115.901 115.700 -0.262 0.000 2.387 108 S HA -0.036 4.434 4.470 0.000 0.000 0.226 108 S C 1.601 176.143 174.600 -0.096 0.000 1.026 108 S CA 0.805 58.909 58.200 -0.159 0.000 0.972 108 S CB -0.194 62.759 63.200 -0.412 0.000 0.814 108 S HN 0.421 nan 8.310 nan 0.000 0.477 109 E N 0.405 120.518 120.200 -0.145 0.000 2.153 109 E HA -0.099 4.251 4.350 0.000 0.000 0.194 109 E C 1.658 178.183 176.600 -0.125 0.000 0.988 109 E CA 0.840 57.171 56.400 -0.114 0.000 0.811 109 E CB 0.013 29.648 29.700 -0.109 0.000 0.746 109 E HN 0.340 nan 8.360 nan 0.000 0.466 110 K N 0.139 120.421 120.400 -0.196 0.000 2.393 110 K HA 0.185 4.505 4.320 0.000 0.000 0.193 110 K C 1.801 178.353 176.600 -0.080 0.000 1.026 110 K CA 0.472 56.663 56.287 -0.160 0.000 1.064 110 K CB 0.302 32.652 32.500 -0.250 0.000 0.833 110 K HN 0.038 nan 8.250 nan 0.000 0.521 111 A N 2.083 124.871 122.820 -0.054 0.000 1.869 111 A HA -0.192 4.128 4.320 0.000 0.000 0.218 111 A C 2.190 179.771 177.584 -0.004 0.000 1.203 111 A CA 1.528 53.556 52.037 -0.015 0.000 0.638 111 A CB -0.821 18.185 19.000 0.010 0.000 0.831 111 A HN 0.228 nan 8.150 nan 0.000 0.450 112 L N -1.085 120.136 121.223 -0.004 0.000 2.131 112 L HA -0.195 4.146 4.340 0.000 0.000 0.210 112 L C 2.667 179.533 176.870 -0.007 0.000 1.092 112 L CA 1.718 56.557 54.840 -0.002 0.000 0.759 112 L CB -0.512 41.548 42.059 0.002 0.000 0.903 112 L HN 0.659 nan 8.230 nan 0.000 0.435 113 E N 0.398 120.585 120.200 -0.020 0.000 2.015 113 E HA -0.194 4.157 4.350 0.000 0.000 0.191 113 E C 2.390 178.967 176.600 -0.039 0.000 0.991 113 E CA 0.840 57.219 56.400 -0.035 0.000 0.802 113 E CB 0.124 29.795 29.700 -0.048 0.000 0.759 113 E HN 0.323 nan 8.360 nan 0.000 0.447 114 R N 0.312 120.795 120.500 -0.027 0.000 2.105 114 R HA -0.135 4.205 4.340 0.000 0.000 0.239 114 R C 2.508 178.861 176.300 0.090 0.000 1.135 114 R CA 1.262 57.347 56.100 -0.026 0.000 0.967 114 R CB -0.538 29.805 30.300 0.073 0.000 0.861 114 R HN 0.376 nan 8.270 nan 0.000 0.442 115 I N 0.311 120.959 120.570 0.129 0.000 2.226 115 I HA -0.194 3.977 4.170 0.000 0.000 0.245 115 I C 2.560 178.744 176.117 0.112 0.000 1.100 115 I CA 1.507 62.906 61.300 0.165 0.000 1.374 115 I CB -0.723 37.322 38.000 0.076 0.000 1.057 115 I HN 0.291 nan 8.210 nan 0.000 0.413 116 G N 0.412 109.235 108.800 0.039 0.000 2.422 116 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 116 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 116 G C 1.522 176.418 174.900 -0.006 0.000 1.146 116 G CA 0.504 45.612 45.100 0.012 0.000 0.769 116 G HN 0.379 nan 8.290 nan 0.000 0.547 117 E N 0.256 120.415 120.200 -0.069 0.000 2.028 117 E HA -0.073 4.277 4.350 0.000 0.000 0.191 117 E C 2.296 178.819 176.600 -0.127 0.000 0.988 117 E CA 0.692 56.997 56.400 -0.158 0.000 0.799 117 E CB -0.393 29.116 29.700 -0.320 0.000 0.755 117 E HN 0.442 nan 8.360 nan 0.000 0.447 118 F N 1.349 121.304 119.950 0.008 0.000 2.095 118 F HA -0.112 4.415 4.527 0.000 0.000 0.298 118 F C 2.635 178.455 175.800 0.034 0.000 1.104 118 F CA 1.517 59.529 58.000 0.018 0.000 1.232 118 F CB -1.161 37.848 39.000 0.016 0.000 0.987 118 F HN 0.105 nan 8.300 nan 0.000 0.475 119 G N -0.696 108.238 108.800 0.223 0.000 2.422 119 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 119 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 119 G C 1.857 176.829 174.900 0.120 0.000 1.146 119 G CA 0.811 46.007 45.100 0.159 0.000 0.769 119 G HN 0.483 nan 8.290 nan 0.000 0.547 120 A N 0.636 123.503 122.820 0.079 0.000 2.070 120 A HA 0.033 4.353 4.320 0.000 0.000 0.220 120 A C 2.240 179.852 177.584 0.046 0.000 1.159 120 A CA 1.743 53.812 52.037 0.053 0.000 0.656 120 A CB -0.279 18.733 19.000 0.020 0.000 0.800 120 A HN 0.413 nan 8.150 nan 0.000 0.453 121 K N -0.716 119.717 120.400 0.055 0.000 2.283 121 K HA -0.027 4.293 4.320 0.000 0.000 0.202 121 K C 1.390 178.016 176.600 0.043 0.000 1.048 121 K CA 0.716 57.029 56.287 0.044 0.000 0.948 121 K CB 0.006 32.546 32.500 0.066 0.000 0.742 121 K HN 0.216 nan 8.250 nan 0.000 0.458 122 R N 0.426 120.971 120.500 0.075 0.000 2.334 122 R HA 0.168 4.508 4.340 0.000 0.000 0.216 122 R C 0.112 176.447 176.300 0.057 0.000 0.905 122 R CA 0.189 56.327 56.100 0.064 0.000 1.064 122 R CB 0.357 30.761 30.300 0.173 0.000 1.046 122 R HN 0.073 nan 8.270 nan 0.000 0.508 123 I N 1.790 122.396 120.570 0.059 0.000 2.354 123 I HA 0.256 4.427 4.170 0.000 0.000 0.292 123 I C 0.143 176.279 176.117 0.032 0.000 0.989 123 I CA -0.669 60.667 61.300 0.061 0.000 1.188 123 I CB 1.538 39.584 38.000 0.077 0.000 1.342 123 I HN -0.094 nan 8.210 nan 0.000 0.457 124 E N 2.975 123.191 120.200 0.027 0.000 2.207 124 E HA 0.217 4.567 4.350 0.000 0.000 0.270 124 E C -0.928 175.684 176.600 0.022 0.000 0.927 124 E CA -0.891 55.515 56.400 0.011 0.000 0.799 124 E CB 1.789 31.485 29.700 -0.007 0.000 1.172 124 E HN 0.445 nan 8.360 nan 0.000 0.404 125 D N 0.575 120.979 120.400 0.008 0.000 2.520 125 D HA 0.094 4.735 4.640 0.000 0.000 0.243 125 D C 0.902 177.215 176.300 0.021 0.000 1.160 125 D CA 2.029 56.034 54.000 0.008 0.000 0.877 125 D CB 0.164 40.956 40.800 -0.014 0.000 1.150 125 D HN 0.626 nan 8.370 nan 0.000 0.494 126 G N 3.213 112.037 108.800 0.041 0.000 2.194 126 G HA2 -0.238 3.722 3.960 0.000 0.000 0.236 126 G HA3 -0.238 3.722 3.960 0.000 0.000 0.236 126 G C 0.006 174.937 174.900 0.052 0.000 0.987 126 G CA -0.025 45.102 45.100 0.045 0.000 0.635 126 G HN 0.632 nan 8.290 nan 0.000 0.520 127 D N 0.530 120.965 120.400 0.058 0.000 2.424 127 D HA 0.408 5.048 4.640 0.000 0.000 0.244 127 D C 0.484 176.825 176.300 0.067 0.000 1.134 127 D CA 0.274 54.311 54.000 0.061 0.000 0.881 127 D CB 1.714 42.555 40.800 0.068 0.000 1.191 127 D HN 0.135 nan 8.370 nan 0.000 0.445 128 V N 4.611 124.558 119.914 0.055 0.000 2.350 128 V HA 0.322 4.443 4.120 0.000 0.000 0.276 128 V C 0.485 176.608 176.094 0.048 0.000 1.028 128 V CA -0.572 61.754 62.300 0.043 0.000 0.860 128 V CB 0.903 32.742 31.823 0.027 0.000 0.990 128 V HN 0.325 nan 8.190 nan 0.000 0.453 129 I N 5.591 126.190 120.570 0.048 0.000 2.404 129 I HA 0.505 4.675 4.170 0.000 0.000 0.293 129 I C -0.098 176.042 176.117 0.038 0.000 0.992 129 I CA -0.366 60.967 61.300 0.054 0.000 1.149 129 I CB 1.801 39.841 38.000 0.067 0.000 1.315 129 I HN 0.545 nan 8.210 nan 0.000 0.446 130 M N 5.571 125.195 119.600 0.040 0.000 2.404 130 M HA 0.488 4.968 4.480 0.000 0.000 0.338 130 M C -0.606 175.721 176.300 0.045 0.000 1.150 130 M CA 0.121 55.441 55.300 0.033 0.000 1.016 130 M CB 1.801 34.418 32.600 0.028 0.000 1.672 130 M HN 0.681 nan 8.290 nan 0.000 0.448 131 T N 1.371 115.958 114.554 0.055 0.000 2.804 131 T HA 0.566 4.916 4.350 0.000 0.000 0.290 131 T C -2.052 172.732 174.700 0.141 0.000 1.099 131 T CA -0.386 61.762 62.100 0.080 0.000 1.011 131 T CB 1.340 70.246 68.868 0.065 0.000 1.291 131 T HN 0.843 nan 8.240 nan 0.000 0.523 132 H N -0.619 118.458 119.070 0.011 0.000 3.012 132 H HA 0.591 5.147 4.556 0.001 0.000 0.367 132 H C 0.197 175.544 175.328 0.031 0.000 1.211 132 H CA 0.385 56.440 56.048 0.012 0.000 1.139 132 H CB 1.280 31.047 29.762 0.008 0.000 1.838 132 H HN 1.045 nan 8.280 nan 0.000 0.550 133 C N 2.051 121.120 119.300 -0.386 0.000 0.168 133 C HA -0.209 4.251 4.460 0.000 0.000 0.017 133 C C -0.332 174.669 174.990 0.019 0.000 0.171 133 C CA 0.863 59.765 59.018 -0.193 0.000 0.499 133 C CB -1.433 26.252 27.740 -0.093 0.000 3.212 133 C HN 1.009 nan 8.230 nan 0.000 1.118 134 H N 1.111 120.163 119.070 -0.029 0.000 2.569 134 H HA 0.506 5.062 4.556 0.000 0.000 0.247 134 H C -0.453 174.889 175.328 0.023 0.000 1.346 134 H CA 0.688 56.740 56.048 0.006 0.000 1.502 134 H CB 0.501 30.270 29.762 0.011 0.000 1.512 134 H HN 0.755 nan 8.280 nan 0.000 0.502 135 S N 3.519 119.078 115.700 -0.235 0.000 2.457 135 S HA 0.186 4.656 4.470 0.000 0.000 0.289 135 S C 1.094 175.542 174.600 -0.255 0.000 1.163 135 S CA -0.650 57.432 58.200 -0.196 0.000 1.078 135 S CB 1.050 64.207 63.200 -0.071 0.000 0.987 135 S HN 0.752 nan 8.310 nan 0.000 0.482 136 K N 3.335 123.603 120.400 -0.220 0.000 2.148 136 K HA -0.037 4.283 4.320 0.000 0.000 0.204 136 K C 2.170 178.734 176.600 -0.060 0.000 1.050 136 K CA 1.266 57.471 56.287 -0.136 0.000 0.942 136 K CB -0.203 32.257 32.500 -0.066 0.000 0.724 136 K HN 0.708 nan 8.250 nan 0.000 0.446 137 A N 1.514 124.304 122.820 -0.049 0.000 1.873 137 A HA -0.075 4.245 4.320 0.000 0.000 0.215 137 A C 2.368 179.945 177.584 -0.012 0.000 1.186 137 A CA 1.727 53.750 52.037 -0.024 0.000 0.616 137 A CB -0.630 18.354 19.000 -0.027 0.000 0.823 137 A HN 0.306 nan 8.150 nan 0.000 0.442 138 A N -0.149 122.659 122.820 -0.019 0.000 1.902 138 A HA -0.063 4.257 4.320 0.000 0.000 0.217 138 A C 2.103 179.695 177.584 0.013 0.000 1.181 138 A CA 1.501 53.539 52.037 0.002 0.000 0.623 138 A CB -0.605 18.396 19.000 0.002 0.000 0.818 138 A HN 0.478 nan 8.150 nan 0.000 0.443 139 I N -0.477 120.093 120.570 -0.001 0.000 2.454 139 I HA -0.193 3.977 4.170 0.000 0.000 0.254 139 I C 2.751 178.888 176.117 0.032 0.000 1.156 139 I CA 1.362 62.686 61.300 0.039 0.000 1.433 139 I CB -0.079 37.950 38.000 0.050 0.000 1.082 139 I HN 0.421 nan 8.210 nan 0.000 0.432 140 S N 0.182 115.887 115.700 0.008 0.000 2.402 140 S HA -0.104 4.367 4.470 0.000 0.000 0.229 140 S C 2.026 176.623 174.600 -0.005 0.000 1.021 140 S CA 1.043 59.236 58.200 -0.012 0.000 0.974 140 S CB -0.086 63.110 63.200 -0.008 0.000 0.800 140 S HN 0.241 nan 8.310 nan 0.000 0.484 141 V N 2.065 121.992 119.914 0.021 0.000 2.323 141 V HA -0.136 3.984 4.120 0.000 0.000 0.244 141 V C 2.438 178.561 176.094 0.048 0.000 1.041 141 V CA 2.089 64.413 62.300 0.040 0.000 1.025 141 V CB -0.620 31.239 31.823 0.060 0.000 0.656 141 V HN 0.521 nan 8.190 nan 0.000 0.451 142 M N -0.749 118.883 119.600 0.053 0.000 2.175 142 M HA -0.141 4.340 4.480 0.000 0.000 0.264 142 M C 2.355 178.700 176.300 0.076 0.000 1.063 142 M CA 1.588 56.933 55.300 0.075 0.000 1.119 142 M CB -0.506 32.137 32.600 0.072 0.000 1.377 142 M HN 0.124 nan 8.290 nan 0.000 0.415 143 K N 0.350 120.747 120.400 -0.005 0.000 2.002 143 K HA -0.108 4.212 4.320 0.000 0.000 0.209 143 K C 1.887 178.469 176.600 -0.030 0.000 1.048 143 K CA 1.903 58.111 56.287 -0.133 0.000 0.930 143 K CB -0.495 31.793 32.500 -0.354 0.000 0.714 143 K HN 0.271 nan 8.250 nan 0.000 0.438 144 T N 1.106 115.642 114.554 -0.030 0.000 2.788 144 T HA -0.118 4.232 4.350 0.000 0.000 0.268 144 T C 1.858 176.572 174.700 0.023 0.000 1.044 144 T CA 1.400 63.491 62.100 -0.015 0.000 1.139 144 T CB -0.212 68.640 68.868 -0.025 0.000 0.867 144 T HN 0.362 nan 8.240 nan 0.000 0.454 145 A N 0.829 123.685 122.820 0.061 0.000 1.969 145 A HA -0.062 4.258 4.320 0.000 0.000 0.218 145 A C 2.109 179.760 177.584 0.111 0.000 1.169 145 A CA 0.942 53.024 52.037 0.075 0.000 0.635 145 A CB -0.854 18.204 19.000 0.096 0.000 0.810 145 A HN 0.761 nan 8.150 nan 0.000 0.445 146 W N 0.904 122.185 121.300 -0.031 0.000 2.443 146 W HA -0.076 4.584 4.660 0.000 0.000 0.296 146 W C 1.430 177.931 176.519 -0.031 0.000 1.202 146 W CA 1.517 58.849 57.345 -0.021 0.000 1.312 146 W CB -0.126 29.327 29.460 -0.011 0.000 1.120 146 W HN 0.510 nan 8.180 nan 0.000 0.536 147 E N 0.297 120.526 120.200 0.048 0.000 2.338 147 E HA -0.221 4.129 4.350 0.000 0.000 0.197 147 E C 1.782 178.316 176.600 -0.111 0.000 1.007 147 E CA 0.899 57.269 56.400 -0.051 0.000 0.849 147 E CB -0.209 29.485 29.700 -0.009 0.000 0.774 147 E HN 0.464 nan 8.360 nan 0.000 0.506 148 Q N -0.652 119.089 119.800 -0.098 0.000 2.365 148 Q HA 0.093 4.434 4.340 0.000 0.000 0.203 148 Q C 0.915 176.828 176.000 -0.144 0.000 0.929 148 Q CA 0.348 56.093 55.803 -0.097 0.000 0.948 148 Q CB 0.824 29.526 28.738 -0.060 0.000 1.043 148 Q HN 0.378 nan 8.270 nan 0.000 0.505 149 G N 1.571 110.223 108.800 -0.248 0.000 2.179 149 G HA2 -0.311 3.650 3.960 0.000 0.000 0.260 149 G HA3 -0.311 3.650 3.960 0.000 0.000 0.260 149 G C -0.105 174.628 174.900 -0.278 0.000 0.977 149 G CA -0.068 44.842 45.100 -0.316 0.000 0.641 149 G HN 0.255 nan 8.290 nan 0.000 0.533 150 K N 0.804 121.093 120.400 -0.184 0.000 2.379 150 K HA 0.308 4.629 4.320 0.000 0.000 0.284 150 K C -0.378 176.179 176.600 -0.072 0.000 1.044 150 K CA -0.218 56.017 56.287 -0.086 0.000 0.974 150 K CB 0.663 33.159 32.500 -0.006 0.000 0.962 150 K HN 0.189 nan 8.250 nan 0.000 0.474 151 D N 4.502 124.881 120.400 -0.035 0.000 2.402 151 D HA 0.119 4.759 4.640 0.000 0.000 0.235 151 D C -0.361 176.048 176.300 0.182 0.000 1.226 151 D CA -0.203 53.831 54.000 0.056 0.000 0.918 151 D CB -0.000 40.814 40.800 0.024 0.000 1.043 151 D HN 0.371 nan 8.370 nan 0.000 0.506 152 I N -0.608 120.171 120.570 0.349 0.000 3.023 152 I HA 0.642 4.813 4.170 0.000 0.000 0.312 152 I C -0.673 175.568 176.117 0.206 0.000 1.056 152 I CA -1.157 60.293 61.300 0.250 0.000 1.033 152 I CB 2.042 40.181 38.000 0.232 0.000 1.233 152 I HN -0.052 nan 8.210 nan 0.000 0.462 153 K N 2.409 122.873 120.400 0.106 0.000 2.553 153 K HA 0.600 4.920 4.320 0.000 0.000 0.250 153 K C -1.996 174.618 176.600 0.023 0.000 0.953 153 K CA -0.578 55.735 56.287 0.044 0.000 0.800 153 K CB 2.444 34.966 32.500 0.037 0.000 1.243 153 K HN 0.605 nan 8.250 nan 0.000 0.435 154 V N 5.587 125.500 119.914 -0.002 0.000 2.427 154 V HA 0.405 4.525 4.120 0.000 0.000 0.286 154 V C 0.153 176.240 176.094 -0.012 0.000 1.034 154 V CA -0.769 61.534 62.300 0.005 0.000 0.893 154 V CB 1.443 33.273 31.823 0.012 0.000 0.982 154 V HN 0.714 nan 8.190 nan 0.000 0.452 155 I N 5.111 125.671 120.570 -0.016 0.000 2.291 155 I HA 0.231 4.401 4.170 0.000 0.000 0.292 155 I C -0.303 175.801 176.117 -0.023 0.000 1.064 155 I CA -0.232 61.040 61.300 -0.047 0.000 1.269 155 I CB 1.354 39.313 38.000 -0.069 0.000 1.418 155 I HN 0.325 nan 8.210 nan 0.000 0.485 156 V N 5.940 125.839 119.914 -0.025 0.000 2.385 156 V HA 0.161 4.281 4.120 0.000 0.000 0.269 156 V C 0.614 176.622 176.094 -0.143 0.000 1.043 156 V CA -0.519 61.766 62.300 -0.024 0.000 0.906 156 V CB 1.331 33.184 31.823 0.049 0.000 0.995 156 V HN 0.774 nan 8.190 nan 0.000 0.467 157 T N 0.648 115.154 114.554 -0.079 0.000 2.817 157 T HA 0.256 4.607 4.350 0.000 0.000 0.293 157 T C 1.027 175.619 174.700 -0.181 0.000 0.964 157 T CA -0.315 61.721 62.100 -0.106 0.000 1.085 157 T CB 1.424 70.363 68.868 0.118 0.000 0.921 157 T HN 0.771 nan 8.240 nan 0.000 0.502 158 E N 2.931 122.931 120.200 -0.333 0.000 2.113 158 E HA -0.258 4.093 4.350 0.000 0.000 0.210 158 E C -0.013 176.566 176.600 -0.035 0.000 1.040 158 E CA 2.020 58.318 56.400 -0.171 0.000 0.847 158 E CB -0.567 29.105 29.700 -0.046 0.000 0.755 158 E HN 0.970 nan 8.360 nan 0.000 0.459 159 T N 0.787 115.284 114.554 -0.096 0.000 3.875 159 T HA -0.144 4.206 4.350 0.000 0.000 0.381 159 T C -0.317 174.255 174.700 -0.214 0.000 0.760 159 T CA 0.494 62.470 62.100 -0.208 0.000 2.040 159 T CB -1.044 67.598 68.868 -0.377 0.000 1.778 159 T HN 0.232 nan 8.240 nan 0.000 0.822 160 R N 1.764 122.110 120.500 -0.256 0.000 2.774 160 R HA 0.205 4.545 4.340 0.000 0.000 0.269 160 R C -0.900 175.229 176.300 -0.285 0.000 1.068 160 R CA -1.553 54.277 56.100 -0.449 0.000 1.180 160 R CB 0.165 30.205 30.300 -0.433 0.000 1.077 160 R HN 0.276 nan 8.270 nan 0.000 0.513 161 P HA 0.016 nan 4.420 nan 0.000 0.220 161 P C 0.214 177.174 177.300 -0.567 0.000 1.154 161 P CA 0.993 63.831 63.100 -0.436 0.000 0.830 161 P CB 0.293 31.845 31.700 -0.247 0.000 0.803 162 K N -0.987 119.245 120.400 -0.279 0.000 2.574 162 K HA -0.063 4.257 4.320 0.000 0.000 0.193 162 K C -0.250 176.437 176.600 0.144 0.000 1.035 162 K CA 0.233 56.484 56.287 -0.061 0.000 0.982 162 K CB -0.715 31.777 32.500 -0.013 0.000 0.795 162 K HN 0.123 nan 8.250 nan 0.000 0.491 163 W N -0.199 121.090 121.300 -0.018 0.000 5.538 163 W HA -0.268 4.392 4.660 0.000 0.000 0.377 163 W C 0.414 176.932 176.519 -0.002 0.000 1.406 163 W CA -0.072 57.279 57.345 0.009 0.000 0.940 163 W CB -2.729 26.748 29.460 0.028 0.000 2.536 163 W HN 0.173 nan 8.180 nan 0.000 1.504 164 Q N 0.497 120.370 119.800 0.122 0.000 2.368 164 Q HA -0.046 4.295 4.340 0.000 0.000 0.210 164 Q C 2.386 178.450 176.000 0.107 0.000 0.982 164 Q CA 1.877 57.729 55.803 0.081 0.000 0.884 164 Q CB -0.627 28.144 28.738 0.054 0.000 0.933 164 Q HN 0.576 nan 8.270 nan 0.000 0.460 165 G N 0.453 109.337 108.800 0.140 0.000 2.432 165 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 165 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 165 G C 1.155 176.231 174.900 0.292 0.000 1.135 165 G CA 0.584 45.794 45.100 0.183 0.000 0.767 165 G HN 0.289 nan 8.290 nan 0.000 0.550 166 K N -0.061 120.509 120.400 0.283 0.000 2.057 166 K HA 0.023 4.343 4.320 0.000 0.000 0.207 166 K C 2.393 179.004 176.600 0.020 0.000 1.049 166 K CA 1.005 57.364 56.287 0.119 0.000 0.931 166 K CB -0.230 32.277 32.500 0.010 0.000 0.714 166 K HN 0.336 nan 8.250 nan 0.000 0.440 167 I N 0.802 121.359 120.570 -0.022 0.000 2.179 167 I HA -0.268 3.902 4.170 0.000 0.000 0.242 167 I C 2.182 178.273 176.117 -0.043 0.000 1.088 167 I CA 1.307 62.524 61.300 -0.137 0.000 1.357 167 I CB -0.654 37.109 38.000 -0.395 0.000 1.051 167 I HN 0.183 nan 8.210 nan 0.000 0.409 168 T N 0.969 115.582 114.554 0.098 0.000 2.708 168 T HA -0.170 4.180 4.350 0.000 0.000 0.266 168 T C 2.100 176.854 174.700 0.089 0.000 1.037 168 T CA 1.532 63.745 62.100 0.189 0.000 1.146 168 T CB -0.375 68.610 68.868 0.194 0.000 0.865 168 T HN 0.482 nan 8.240 nan 0.000 0.435 169 A N 1.823 124.700 122.820 0.095 0.000 1.865 169 A HA -0.162 4.158 4.320 0.000 0.000 0.217 169 A C 2.278 179.848 177.584 -0.023 0.000 1.191 169 A CA 1.859 53.937 52.037 0.068 0.000 0.623 169 A CB -0.545 18.546 19.000 0.151 0.000 0.826 169 A HN 0.462 nan 8.150 nan 0.000 0.444 170 K N -0.674 119.695 120.400 -0.052 0.000 2.009 170 K HA -0.203 4.118 4.320 0.000 0.000 0.210 170 K C 2.205 178.711 176.600 -0.156 0.000 1.049 170 K CA 1.722 57.947 56.287 -0.105 0.000 0.929 170 K CB -0.199 32.234 32.500 -0.111 0.000 0.714 170 K HN 0.680 nan 8.250 nan 0.000 0.440 171 E N 0.920 121.031 120.200 -0.149 0.000 2.038 171 E HA -0.208 4.142 4.350 0.000 0.000 0.195 171 E C 2.014 178.350 176.600 -0.440 0.000 1.000 171 E CA 1.174 57.414 56.400 -0.267 0.000 0.803 171 E CB -0.006 29.635 29.700 -0.097 0.000 0.750 171 E HN 0.205 nan 8.360 nan 0.000 0.448 172 L N 0.199 121.312 121.223 -0.183 0.000 2.046 172 L HA -0.163 4.177 4.340 0.000 0.000 0.208 172 L C 2.673 179.433 176.870 -0.183 0.000 1.077 172 L CA 0.972 55.758 54.840 -0.089 0.000 0.747 172 L CB -0.514 41.547 42.059 0.002 0.000 0.896 172 L HN 0.224 nan 8.230 nan 0.000 0.432 173 A N 0.300 123.014 122.820 -0.177 0.000 1.940 173 A HA -0.249 4.071 4.320 0.000 0.000 0.219 173 A C 2.553 180.023 177.584 -0.189 0.000 1.176 173 A CA 2.058 53.993 52.037 -0.171 0.000 0.631 173 A CB -0.714 18.211 19.000 -0.125 0.000 0.814 173 A HN 0.546 nan 8.150 nan 0.000 0.446 174 S N -0.871 114.678 115.700 -0.253 0.000 2.370 174 S HA -0.232 4.238 4.470 0.000 0.000 0.226 174 S C 1.788 176.290 174.600 -0.163 0.000 1.033 174 S CA 1.636 59.691 58.200 -0.241 0.000 1.011 174 S CB -0.907 62.087 63.200 -0.342 0.000 0.852 174 S HN 0.562 nan 8.310 nan 0.000 0.457 175 Y N 2.368 122.604 120.300 -0.106 0.000 2.574 175 Y HA 0.301 4.851 4.550 0.000 0.000 0.294 175 Y C 2.234 178.029 175.900 -0.174 0.000 1.142 175 Y CA -0.170 57.869 58.100 -0.102 0.000 1.314 175 Y CB -0.942 37.437 38.460 -0.133 0.000 0.991 175 Y HN 0.535 nan 8.280 nan 0.000 0.555 176 G N -0.182 108.536 108.800 -0.137 0.000 2.163 176 G HA2 -0.250 3.710 3.960 0.000 0.000 0.213 176 G HA3 -0.250 3.710 3.960 0.000 0.000 0.213 176 G C 0.074 174.572 174.900 -0.669 0.000 0.991 176 G CA -0.189 44.793 45.100 -0.196 0.000 0.653 176 G HN 0.258 nan 8.290 nan 0.000 0.518 177 I N 2.360 122.409 120.570 -0.868 0.000 2.471 177 I HA 0.250 4.420 4.170 0.000 0.000 0.286 177 I C -1.777 174.079 176.117 -0.436 0.000 1.079 177 I CA -1.983 58.724 61.300 -0.988 0.000 1.398 177 I CB 1.050 38.662 38.000 -0.647 0.000 1.403 177 I HN -0.112 nan 8.210 nan 0.000 0.530 178 P HA 0.117 nan 4.420 nan 0.000 0.268 178 P C -0.919 176.326 177.300 -0.093 0.000 1.204 178 P CA -0.007 63.019 63.100 -0.123 0.000 0.768 178 P CB 0.719 32.397 31.700 -0.036 0.000 0.842 179 V N 5.113 124.990 119.914 -0.062 0.000 2.656 179 V HA 0.421 4.542 4.120 0.000 0.000 0.307 179 V C 0.051 176.140 176.094 -0.008 0.000 1.051 179 V CA -0.538 61.743 62.300 -0.031 0.000 0.893 179 V CB 2.077 33.891 31.823 -0.015 0.000 0.999 179 V HN 0.380 nan 8.190 nan 0.000 0.426 180 I N 4.268 124.829 120.570 -0.014 0.000 2.355 180 I HA 0.372 4.542 4.170 0.000 0.000 0.288 180 I C -1.174 174.955 176.117 0.019 0.000 0.999 180 I CA -0.621 60.663 61.300 -0.027 0.000 1.163 180 I CB 1.345 39.270 38.000 -0.125 0.000 1.316 180 I HN 0.642 nan 8.210 nan 0.000 0.454 181 Y N 8.294 128.566 120.300 -0.046 0.000 2.341 181 Y HA 0.589 5.139 4.550 0.000 0.000 0.340 181 Y C -0.410 175.498 175.900 0.013 0.000 0.997 181 Y CA -0.488 57.608 58.100 -0.008 0.000 1.149 181 Y CB 1.036 39.497 38.460 0.002 0.000 1.171 181 Y HN 0.334 nan 8.280 nan 0.000 0.494 182 V N 3.985 123.689 119.914 -0.350 0.000 3.078 182 V HA 0.625 4.745 4.120 0.000 0.000 0.311 182 V C -1.015 174.948 176.094 -0.218 0.000 1.138 182 V CA -1.181 61.036 62.300 -0.137 0.000 1.007 182 V CB 1.166 33.006 31.823 0.029 0.000 1.045 182 V HN 0.547 nan 8.190 nan 0.000 0.432 183 V N 2.098 122.001 119.914 -0.019 0.000 2.811 183 V HA 0.138 4.258 4.120 0.000 0.000 0.302 183 V C 1.419 177.512 176.094 -0.002 0.000 1.063 183 V CA 0.573 62.874 62.300 0.002 0.000 1.088 183 V CB 0.988 32.848 31.823 0.062 0.000 0.982 183 V HN 1.104 nan 8.190 nan 0.000 0.485 184 D N 2.113 122.512 120.400 -0.002 0.000 2.133 184 D HA -0.152 4.489 4.640 0.000 0.000 0.192 184 D C 2.065 178.375 176.300 0.017 0.000 1.001 184 D CA 1.956 55.972 54.000 0.026 0.000 0.844 184 D CB 0.025 40.850 40.800 0.042 0.000 0.944 184 D HN 0.609 nan 8.370 nan 0.000 0.447 185 S N 0.077 115.782 115.700 0.009 0.000 2.528 185 S HA -0.086 4.384 4.470 0.000 0.000 0.244 185 S C 1.713 176.316 174.600 0.005 0.000 0.982 185 S CA 0.726 58.926 58.200 0.000 0.000 0.953 185 S CB 0.004 63.200 63.200 -0.008 0.000 0.754 185 S HN 0.358 nan 8.310 nan 0.000 0.529 186 A N 0.352 123.194 122.820 0.037 0.000 2.308 186 A HA 0.639 4.960 4.320 0.000 0.000 0.217 186 A C 2.014 179.670 177.584 0.120 0.000 1.216 186 A CA 0.654 52.735 52.037 0.072 0.000 0.864 186 A CB -0.399 18.709 19.000 0.181 0.000 0.902 186 A HN 0.416 nan 8.150 nan 0.000 0.499 187 A N 0.865 123.726 122.820 0.069 0.000 1.892 187 A HA -0.229 4.092 4.320 0.000 0.000 0.218 187 A C 2.204 179.803 177.584 0.025 0.000 1.188 187 A CA 1.871 53.939 52.037 0.051 0.000 0.631 187 A CB -0.461 18.535 19.000 -0.005 0.000 0.822 187 A HN 0.561 nan 8.150 nan 0.000 0.447 188 R N -1.715 118.790 120.500 0.009 0.000 2.066 188 R HA -0.184 4.156 4.340 0.000 0.000 0.232 188 R C 2.204 178.466 176.300 -0.063 0.000 1.131 188 R CA 1.748 57.841 56.100 -0.010 0.000 0.955 188 R CB -0.525 29.799 30.300 0.040 0.000 0.851 188 R HN 0.709 nan 8.270 nan 0.000 0.432 189 H N -0.939 118.029 119.070 -0.170 0.000 2.431 189 H HA -0.202 4.354 4.556 0.000 0.000 0.297 189 H C 0.675 175.756 175.328 -0.413 0.000 1.115 189 H CA 2.295 58.151 56.048 -0.320 0.000 1.277 189 H CB 0.009 29.492 29.762 -0.466 0.000 1.372 189 H HN 0.315 nan 8.280 nan 0.000 0.516 190 Y N -1.933 118.331 120.300 -0.060 0.000 2.458 190 Y HA 0.115 4.665 4.550 0.000 0.000 0.256 190 Y C 1.835 177.634 175.900 -0.167 0.000 1.159 190 Y CA 0.124 58.155 58.100 -0.114 0.000 1.261 190 Y CB 0.079 38.528 38.460 -0.018 0.000 1.119 190 Y HN 0.245 nan 8.280 nan 0.000 0.524 191 M N 0.766 120.280 119.600 -0.144 0.000 2.279 191 M HA -0.140 4.340 4.480 0.000 0.000 0.264 191 M C 1.589 177.664 176.300 -0.374 0.000 1.062 191 M CA 1.604 56.732 55.300 -0.286 0.000 1.099 191 M CB -0.295 32.014 32.600 -0.485 0.000 1.394 191 M HN 0.013 nan 8.290 nan 0.000 0.426 192 K N -0.173 119.999 120.400 -0.381 0.000 2.280 192 K HA -0.105 4.215 4.320 0.000 0.000 0.202 192 K C 1.290 177.849 176.600 -0.069 0.000 1.047 192 K CA 1.586 57.749 56.287 -0.206 0.000 0.942 192 K CB -0.413 31.992 32.500 -0.158 0.000 0.739 192 K HN 0.585 nan 8.250 nan 0.000 0.457 193 M N -1.358 118.223 119.600 -0.032 0.000 2.596 193 M HA 0.255 4.735 4.480 0.000 0.000 0.364 193 M C -0.679 175.631 176.300 0.018 0.000 1.158 193 M CA -0.270 55.038 55.300 0.014 0.000 0.940 193 M CB 1.033 33.663 32.600 0.049 0.000 1.388 193 M HN -0.334 nan 8.290 nan 0.000 0.522 194 T N 0.817 115.373 114.554 0.004 0.000 2.824 194 T HA 0.328 4.678 4.350 0.000 0.000 0.280 194 T C 0.161 174.885 174.700 0.040 0.000 0.995 194 T CA -0.588 61.524 62.100 0.020 0.000 1.009 194 T CB 1.799 70.674 68.868 0.011 0.000 0.955 194 T HN 0.211 nan 8.240 nan 0.000 0.452 195 D N 1.305 121.739 120.400 0.057 0.000 2.324 195 D HA 0.092 4.732 4.640 0.000 0.000 0.212 195 D C 0.327 176.699 176.300 0.120 0.000 0.984 195 D CA 0.581 54.627 54.000 0.077 0.000 0.885 195 D CB 0.624 41.462 40.800 0.063 0.000 0.996 195 D HN 0.274 nan 8.370 nan 0.000 0.505 196 K N 0.756 121.227 120.400 0.118 0.000 2.502 196 K HA 0.490 4.810 4.320 0.000 0.000 0.257 196 K C -0.997 175.669 176.600 0.110 0.000 0.938 196 K CA -0.755 55.630 56.287 0.163 0.000 0.819 196 K CB 3.326 35.933 32.500 0.178 0.000 1.333 196 K HN -0.251 nan 8.250 nan 0.000 0.434 197 V N 2.114 122.085 119.914 0.095 0.000 2.409 197 V HA 0.426 4.546 4.120 0.000 0.000 0.291 197 V C -0.764 175.353 176.094 0.038 0.000 1.020 197 V CA -0.821 61.508 62.300 0.048 0.000 0.848 197 V CB 1.850 33.683 31.823 0.016 0.000 0.990 197 V HN 0.448 nan 8.190 nan 0.000 0.430 198 V N 6.787 126.727 119.914 0.044 0.000 2.482 198 V HA 0.609 4.729 4.120 0.000 0.000 0.295 198 V C -0.214 175.901 176.094 0.035 0.000 1.026 198 V CA -0.314 62.009 62.300 0.039 0.000 0.856 198 V CB 1.575 33.433 31.823 0.058 0.000 1.001 198 V HN 0.860 nan 8.190 nan 0.000 0.424 199 M N 2.340 121.952 119.600 0.020 0.000 2.704 199 M HA 0.759 5.239 4.480 0.000 0.000 0.284 199 M C 0.499 176.802 176.300 0.005 0.000 1.275 199 M CA -0.471 54.846 55.300 0.030 0.000 0.811 199 M CB 2.547 35.176 32.600 0.048 0.000 1.741 199 M HN 0.703 nan 8.290 nan 0.000 0.458 200 G N 0.203 109.006 108.800 0.005 0.000 2.828 200 G HA2 0.917 4.877 3.960 0.000 0.000 0.244 200 G HA3 0.917 4.877 3.960 0.000 0.000 0.244 200 G C -1.691 173.191 174.900 -0.031 0.000 1.365 200 G CA -0.580 44.508 45.100 -0.021 0.000 1.041 200 G HN 0.880 nan 8.290 nan 0.000 0.560 201 A N -1.455 121.331 122.820 -0.058 0.000 2.566 201 A HA 0.560 4.881 4.320 0.000 0.000 0.297 201 A C -0.033 177.484 177.584 -0.112 0.000 1.059 201 A CA 0.133 52.114 52.037 -0.093 0.000 0.691 201 A CB 1.551 20.454 19.000 -0.161 0.000 1.282 201 A HN 0.592 nan 8.150 nan 0.000 0.401 202 D N 0.812 121.121 120.400 -0.152 0.000 2.162 202 D HA 0.116 4.757 4.640 0.000 0.000 0.203 202 D C 0.709 176.854 176.300 -0.258 0.000 0.967 202 D CA 2.055 55.934 54.000 -0.200 0.000 0.840 202 D CB 0.206 40.763 40.800 -0.405 0.000 0.972 202 D HN 0.943 nan 8.370 nan 0.000 0.482 203 S N -1.128 114.384 115.700 -0.314 0.000 2.578 203 S HA 0.449 4.920 4.470 0.000 0.000 0.272 203 S C -1.327 173.064 174.600 -0.349 0.000 1.145 203 S CA -1.144 56.860 58.200 -0.327 0.000 0.835 203 S CB 1.075 64.037 63.200 -0.397 0.000 1.104 203 S HN 0.005 nan 8.310 nan 0.000 0.458 204 I N 2.880 123.201 120.570 -0.416 0.000 2.406 204 I HA 0.439 4.609 4.170 0.000 0.000 0.290 204 I C 1.090 177.055 176.117 -0.254 0.000 0.999 204 I CA -0.190 60.830 61.300 -0.467 0.000 1.124 204 I CB 1.470 38.856 38.000 -1.023 0.000 1.289 204 I HN 1.051 nan 8.210 nan 0.000 0.441 205 T N 2.046 116.505 114.554 -0.159 0.000 2.816 205 T HA 0.276 4.626 4.350 0.000 0.000 0.282 205 T C 1.443 176.106 174.700 -0.062 0.000 0.993 205 T CA -0.619 61.438 62.100 -0.071 0.000 0.994 205 T CB 1.339 70.171 68.868 -0.060 0.000 1.025 205 T HN 0.396 nan 8.240 nan 0.000 0.529 206 V N -0.023 119.838 119.914 -0.089 0.000 3.026 206 V HA -0.062 4.058 4.120 0.000 0.000 0.265 206 V C 1.740 177.823 176.094 -0.019 0.000 1.121 206 V CA 1.203 63.439 62.300 -0.107 0.000 1.142 206 V CB -1.276 30.416 31.823 -0.219 0.000 0.730 206 V HN 0.793 nan 8.190 nan 0.000 0.503 207 N N 0.644 119.336 118.700 -0.013 0.000 2.299 207 N HA 0.211 4.951 4.740 0.000 0.000 0.187 207 N C 1.624 177.149 175.510 0.026 0.000 1.099 207 N CA 1.010 54.070 53.050 0.016 0.000 0.867 207 N CB 1.118 39.603 38.487 -0.004 0.000 0.974 207 N HN 0.707 nan 8.380 nan 0.000 0.477 208 G N 0.349 109.148 108.800 -0.001 0.000 2.157 208 G HA2 -0.245 3.715 3.960 0.000 0.000 0.239 208 G HA3 -0.245 3.715 3.960 0.000 0.000 0.239 208 G C 0.287 175.139 174.900 -0.079 0.000 0.982 208 G CA 0.157 45.243 45.100 -0.024 0.000 0.650 208 G HN 0.587 nan 8.290 nan 0.000 0.527 209 A N -0.447 122.324 122.820 -0.083 0.000 2.445 209 A HA 0.660 4.980 4.320 0.000 0.000 0.242 209 A C 0.468 177.972 177.584 -0.132 0.000 1.075 209 A CA 0.519 52.497 52.037 -0.099 0.000 0.777 209 A CB 0.945 19.895 19.000 -0.084 0.000 1.013 209 A HN 1.196 nan 8.150 nan 0.000 0.493 210 V N 3.859 123.700 119.914 -0.121 0.000 2.384 210 V HA 0.261 4.381 4.120 0.000 0.000 0.287 210 V C -0.328 175.694 176.094 -0.120 0.000 1.020 210 V CA -0.541 61.675 62.300 -0.141 0.000 0.850 210 V CB 1.232 32.986 31.823 -0.114 0.000 0.987 210 V HN 0.648 nan 8.190 nan 0.000 0.436 211 I N 4.722 125.184 120.570 -0.179 0.000 2.312 211 I HA 0.486 4.656 4.170 0.000 0.000 0.291 211 I C 0.042 176.047 176.117 -0.187 0.000 1.031 211 I CA 0.256 61.428 61.300 -0.214 0.000 1.293 211 I CB 0.810 38.581 38.000 -0.382 0.000 1.403 211 I HN 0.732 nan 8.210 nan 0.000 0.484 212 N N 3.819 122.525 118.700 0.011 0.000 2.825 212 N HA 0.254 4.995 4.740 0.000 0.000 0.253 212 N C -0.840 174.926 175.510 0.428 0.000 1.426 212 N CA -0.772 52.383 53.050 0.174 0.000 0.851 212 N CB 1.367 39.911 38.487 0.095 0.000 1.470 212 N HN 0.297 nan 8.380 nan 0.000 0.517 213 K N 1.285 121.917 120.400 0.387 0.000 2.530 213 K HA 0.060 4.380 4.320 0.000 0.000 0.280 213 K C -0.202 176.537 176.600 0.231 0.000 1.004 213 K CA -0.029 56.398 56.287 0.233 0.000 1.071 213 K CB -0.277 32.287 32.500 0.105 0.000 0.876 213 K HN 0.519 nan 8.250 nan 0.000 0.487 214 I N 4.360 125.000 120.570 0.117 0.000 3.076 214 I HA -0.015 4.156 4.170 0.000 0.000 0.321 214 I C 1.364 177.589 176.117 0.179 0.000 1.216 214 I CA 2.505 63.870 61.300 0.108 0.000 1.460 214 I CB -0.026 37.992 38.000 0.030 0.000 1.313 214 I HN 0.884 nan 8.210 nan 0.000 0.546 215 G N 3.412 112.243 108.800 0.051 0.000 2.259 215 G HA2 -0.307 3.654 3.960 0.000 0.000 0.217 215 G HA3 -0.307 3.654 3.960 0.000 0.000 0.217 215 G C 0.965 175.670 174.900 -0.326 0.000 1.001 215 G CA 0.345 45.374 45.100 -0.119 0.000 0.627 215 G HN 0.652 nan 8.290 nan 0.000 0.501 216 T N 1.481 115.915 114.554 -0.200 0.000 2.684 216 T HA 0.066 4.416 4.350 0.000 0.000 0.267 216 T C 2.744 177.398 174.700 -0.077 0.000 1.036 216 T CA 2.778 64.789 62.100 -0.147 0.000 1.148 216 T CB -0.491 68.397 68.868 0.033 0.000 0.863 216 T HN 1.239 nan 8.240 nan 0.000 0.436 217 A N 0.816 123.630 122.820 -0.011 0.000 1.972 217 A HA 0.056 4.376 4.320 0.000 0.000 0.219 217 A C 2.314 179.916 177.584 0.030 0.000 1.169 217 A CA 1.021 53.088 52.037 0.050 0.000 0.635 217 A CB -0.798 18.247 19.000 0.076 0.000 0.810 217 A HN 0.477 nan 8.150 nan 0.000 0.446 218 L N -0.626 120.579 121.223 -0.029 0.000 2.056 218 L HA -0.152 4.188 4.340 0.000 0.000 0.207 218 L C 2.439 179.265 176.870 -0.074 0.000 1.078 218 L CA 1.307 56.119 54.840 -0.046 0.000 0.749 218 L CB -0.271 41.752 42.059 -0.060 0.000 0.901 218 L HN 0.425 nan 8.230 nan 0.000 0.433 219 I N -0.596 119.907 120.570 -0.112 0.000 2.202 219 I HA -0.267 3.903 4.170 0.000 0.000 0.242 219 I C 2.741 178.816 176.117 -0.070 0.000 1.091 219 I CA 1.119 62.359 61.300 -0.101 0.000 1.368 219 I CB -0.442 37.470 38.000 -0.147 0.000 1.058 219 I HN 0.217 nan 8.210 nan 0.000 0.410 220 A N 0.820 123.608 122.820 -0.053 0.000 1.940 220 A HA -0.217 4.103 4.320 0.000 0.000 0.219 220 A C 2.388 179.882 177.584 -0.151 0.000 1.176 220 A CA 1.436 53.453 52.037 -0.032 0.000 0.631 220 A CB -0.868 18.169 19.000 0.063 0.000 0.814 220 A HN 0.458 nan 8.150 nan 0.000 0.446 221 L N -0.946 120.144 121.223 -0.223 0.000 1.970 221 L HA -0.185 4.155 4.340 0.000 0.000 0.212 221 L C 2.718 179.404 176.870 -0.307 0.000 1.071 221 L CA 2.453 56.993 54.840 -0.500 0.000 0.751 221 L CB -0.655 41.242 42.059 -0.269 0.000 0.889 221 L HN 0.445 nan 8.230 nan 0.000 0.432 222 T N -0.837 113.642 114.554 -0.124 0.000 2.962 222 T HA -0.086 4.264 4.350 0.000 0.000 0.270 222 T C 1.671 176.436 174.700 0.109 0.000 1.088 222 T CA 1.110 63.218 62.100 0.013 0.000 1.127 222 T CB -0.064 68.840 68.868 0.059 0.000 0.883 222 T HN 0.554 nan 8.240 nan 0.000 0.493 223 A N 1.186 124.008 122.820 0.003 0.000 1.898 223 A HA 0.014 4.334 4.320 0.000 0.000 0.216 223 A C 2.178 179.777 177.584 0.026 0.000 1.181 223 A CA 2.043 54.099 52.037 0.033 0.000 0.620 223 A CB -0.593 18.402 19.000 -0.007 0.000 0.819 223 A HN 0.478 nan 8.150 nan 0.000 0.442 224 K N 0.540 120.892 120.400 -0.081 0.000 2.009 224 K HA -0.188 4.132 4.320 0.000 0.000 0.210 224 K C 1.945 178.500 176.600 -0.075 0.000 1.049 224 K CA 2.102 58.332 56.287 -0.096 0.000 0.929 224 K CB -0.461 31.876 32.500 -0.272 0.000 0.714 224 K HN 0.554 nan 8.250 nan 0.000 0.440 225 E N -0.726 119.399 120.200 -0.124 0.000 2.171 225 E HA -0.243 4.107 4.350 0.000 0.000 0.197 225 E C 0.655 177.105 176.600 -0.249 0.000 0.997 225 E CA 1.462 57.755 56.400 -0.178 0.000 0.810 225 E CB -0.069 29.504 29.700 -0.213 0.000 0.738 225 E HN 0.577 nan 8.360 nan 0.000 0.467 226 H N -0.847 118.204 119.070 -0.033 0.000 2.520 226 H HA 0.329 4.886 4.556 0.000 0.000 0.284 226 H C -0.092 175.248 175.328 0.019 0.000 1.037 226 H CA 0.007 56.050 56.048 -0.007 0.000 1.168 226 H CB 0.436 30.195 29.762 -0.006 0.000 1.497 226 H HN 0.059 nan 8.280 nan 0.000 0.547 227 R N -0.267 120.291 120.500 0.096 0.000 3.627 227 R HA -0.134 4.206 4.340 0.000 0.000 0.281 227 R C -0.829 175.564 176.300 0.155 0.000 1.140 227 R CA 0.360 56.526 56.100 0.111 0.000 0.761 227 R CB -2.322 28.034 30.300 0.093 0.000 1.181 227 R HN 0.076 nan 8.270 nan 0.000 0.472 228 V N 1.438 121.444 119.914 0.153 0.000 2.408 228 V HA 0.072 4.192 4.120 0.000 0.000 0.267 228 V C 0.902 177.114 176.094 0.196 0.000 1.047 228 V CA -0.547 61.850 62.300 0.163 0.000 0.937 228 V CB 0.866 32.757 31.823 0.112 0.000 0.999 228 V HN 0.253 nan 8.190 nan 0.000 0.472 229 W N 5.200 126.522 121.300 0.037 0.000 2.443 229 W HA 0.035 4.695 4.660 0.000 0.000 0.335 229 W C -0.374 176.165 176.519 0.034 0.000 1.382 229 W CA 0.288 57.654 57.345 0.036 0.000 1.305 229 W CB 0.545 30.025 29.460 0.033 0.000 1.283 229 W HN 0.503 nan 8.180 nan 0.000 0.567 230 T N 8.539 122.867 114.554 -0.375 0.000 2.770 230 T HA 0.449 4.799 4.350 0.000 0.000 0.283 230 T C 0.079 174.519 174.700 -0.433 0.000 0.988 230 T CA -0.504 61.420 62.100 -0.293 0.000 0.957 230 T CB 0.979 69.742 68.868 -0.175 0.000 0.930 230 T HN 0.289 nan 8.240 nan 0.000 0.443 231 M N 3.952 123.417 119.600 -0.225 0.000 2.393 231 M HA 0.552 5.032 4.480 0.000 0.000 0.316 231 M C -1.031 175.221 176.300 -0.081 0.000 1.087 231 M CA -1.052 54.152 55.300 -0.161 0.000 0.937 231 M CB 2.119 34.705 32.600 -0.024 0.000 1.668 231 M HN 0.239 nan 8.290 nan 0.000 0.438 232 I N 2.359 122.881 120.570 -0.081 0.000 2.355 232 I HA 0.459 4.630 4.170 0.000 0.000 0.288 232 I C -0.008 176.085 176.117 -0.040 0.000 0.999 232 I CA -0.654 60.609 61.300 -0.061 0.000 1.163 232 I CB 1.350 39.297 38.000 -0.088 0.000 1.316 232 I HN 0.776 nan 8.210 nan 0.000 0.454 233 A N 5.866 128.673 122.820 -0.022 0.000 2.320 233 A HA 0.845 5.165 4.320 0.000 0.000 0.287 233 A C -0.010 177.554 177.584 -0.032 0.000 1.181 233 A CA -0.176 51.856 52.037 -0.008 0.000 0.831 233 A CB 0.488 19.492 19.000 0.006 0.000 1.102 233 A HN 0.950 nan 8.150 nan 0.000 0.513 234 A N 3.140 125.944 122.820 -0.026 0.000 2.582 234 A HA 0.607 4.927 4.320 0.000 0.000 0.297 234 A C -0.776 176.792 177.584 -0.026 0.000 1.059 234 A CA -0.769 51.235 52.037 -0.055 0.000 0.705 234 A CB 0.549 19.480 19.000 -0.116 0.000 1.279 234 A HN 0.765 nan 8.150 nan 0.000 0.404 235 E N 0.400 120.516 120.200 -0.141 0.000 2.392 235 E HA 0.376 4.726 4.350 0.000 0.000 0.259 235 E C 1.541 178.107 176.600 -0.057 0.000 1.108 235 E CA 0.476 56.694 56.400 -0.303 0.000 0.916 235 E CB 0.556 29.699 29.700 -0.928 0.000 0.989 235 E HN 0.750 nan 8.360 nan 0.000 0.432 236 T N -0.988 113.533 114.554 -0.056 0.000 2.746 236 T HA -0.259 4.092 4.350 0.000 0.000 0.267 236 T C 1.626 176.670 174.700 0.573 0.000 1.039 236 T CA 1.538 63.735 62.100 0.161 0.000 1.142 236 T CB -0.654 68.213 68.868 -0.003 0.000 0.866 236 T HN 0.611 nan 8.240 nan 0.000 0.444 237 Y N 1.177 121.817 120.300 0.567 0.000 2.680 237 Y HA 0.381 4.931 4.550 0.001 0.000 0.303 237 Y C 1.912 177.970 175.900 0.263 0.000 1.166 237 Y CA -0.398 57.963 58.100 0.436 0.000 1.344 237 Y CB -0.729 37.944 38.460 0.355 0.000 1.002 237 Y HN 0.132 nan 8.280 nan 0.000 0.537 238 K N 0.142 120.718 120.400 0.293 0.000 2.374 238 K HA 0.170 4.490 4.320 0.000 0.000 0.196 238 K C -0.768 175.852 176.600 0.034 0.000 1.023 238 K CA -0.300 56.049 56.287 0.103 0.000 1.103 238 K CB 0.071 32.527 32.500 -0.073 0.000 0.848 238 K HN 0.193 nan 8.250 nan 0.000 0.528 239 F N 0.711 120.727 119.950 0.110 0.000 2.420 239 F HA 0.114 4.641 4.527 0.000 0.000 0.352 239 F C 0.623 176.485 175.800 0.102 0.000 1.108 239 F CA -0.704 57.348 58.000 0.087 0.000 1.162 239 F CB 0.529 39.594 39.000 0.107 0.000 1.118 239 F HN 0.009 nan 8.300 nan 0.000 0.510 240 H N 5.107 124.166 119.070 -0.019 0.000 2.467 240 H HA 0.309 4.866 4.556 0.000 0.000 0.326 240 H C -1.981 173.219 175.328 -0.212 0.000 1.094 240 H CA -2.559 53.429 56.048 -0.099 0.000 1.253 240 H CB 1.761 31.450 29.762 -0.121 0.000 1.439 240 H HN 0.230 nan 8.280 nan 0.000 0.479 241 P HA -0.095 nan 4.420 nan 0.000 0.223 241 P C -0.246 176.729 177.300 -0.542 0.000 1.151 241 P CA 0.888 63.503 63.100 -0.807 0.000 0.787 241 P CB 0.392 31.545 31.700 -0.911 0.000 0.788 242 E N -1.123 118.829 120.200 -0.412 0.000 2.267 242 E HA 0.271 4.621 4.350 0.000 0.000 0.258 242 E C -0.456 176.094 176.600 -0.084 0.000 1.074 242 E CA -0.374 55.913 56.400 -0.188 0.000 0.915 242 E CB 0.078 29.699 29.700 -0.132 0.000 1.186 242 E HN -0.208 nan 8.360 nan 0.000 0.439 243 T N 0.988 115.522 114.554 -0.034 0.000 2.909 243 T HA 0.296 4.647 4.350 0.000 0.000 0.286 243 T C 0.368 175.069 174.700 0.001 0.000 1.002 243 T CA -0.293 61.798 62.100 -0.015 0.000 1.074 243 T CB 0.832 69.698 68.868 -0.004 0.000 0.984 243 T HN 0.422 nan 8.240 nan 0.000 0.495 244 M N 1.953 121.548 119.600 -0.007 0.000 2.260 244 M HA 0.421 4.902 4.480 0.000 0.000 0.295 244 M C -0.031 176.261 176.300 -0.012 0.000 1.042 244 M CA 0.216 55.512 55.300 -0.007 0.000 1.116 244 M CB 0.356 32.943 32.600 -0.022 0.000 1.796 244 M HN 0.425 nan 8.290 nan 0.000 0.617 245 L N 0.326 121.537 121.223 -0.020 0.000 2.464 245 L HA 0.390 4.730 4.340 0.000 0.000 0.264 245 L C 0.894 177.757 176.870 -0.011 0.000 1.199 245 L CA 0.384 55.211 54.840 -0.022 0.000 0.818 245 L CB 0.310 42.348 42.059 -0.035 0.000 1.102 245 L HN 0.598 nan 8.230 nan 0.000 0.473 246 G N 2.046 110.840 108.800 -0.009 0.000 2.333 246 G HA2 -0.253 3.707 3.960 0.000 0.000 0.296 246 G HA3 -0.253 3.707 3.960 0.000 0.000 0.296 246 G C -0.252 174.651 174.900 0.004 0.000 1.059 246 G CA -0.055 45.044 45.100 -0.002 0.000 1.050 246 G HN 0.617 nan 8.290 nan 0.000 0.508 247 Q N -1.456 118.348 119.800 0.007 0.000 2.313 247 Q HA 0.407 4.747 4.340 0.000 0.000 0.260 247 Q C 0.621 176.629 176.000 0.013 0.000 0.972 247 Q CA -1.106 54.702 55.803 0.009 0.000 0.886 247 Q CB 1.131 29.873 28.738 0.008 0.000 1.373 247 Q HN 0.074 nan 8.270 nan 0.000 0.416 248 L N 1.198 122.430 121.223 0.015 0.000 2.376 248 L HA 0.029 4.370 4.340 0.000 0.000 0.219 248 L C 0.902 177.776 176.870 0.007 0.000 1.133 248 L CA 0.982 55.833 54.840 0.019 0.000 0.816 248 L CB -0.224 41.848 42.059 0.023 0.000 0.933 248 L HN 0.475 nan 8.230 nan 0.000 0.449 249 V N 1.133 121.047 119.914 -0.001 0.000 2.694 249 V HA -0.057 4.063 4.120 0.000 0.000 0.306 249 V C 0.755 176.843 176.094 -0.009 0.000 1.054 249 V CA -0.356 61.936 62.300 -0.013 0.000 1.161 249 V CB 0.402 32.221 31.823 -0.006 0.000 0.916 249 V HN 0.237 nan 8.190 nan 0.000 0.490 250 E N 5.785 125.968 120.200 -0.029 0.000 2.366 250 E HA 0.136 4.487 4.350 0.000 0.000 0.266 250 E C 0.954 177.566 176.600 0.020 0.000 1.051 250 E CA -0.421 55.969 56.400 -0.015 0.000 0.884 250 E CB 1.234 30.893 29.700 -0.068 0.000 1.006 250 E HN 0.556 nan 8.360 nan 0.000 0.417 251 I N 0.571 121.184 120.570 0.071 0.000 2.233 251 I HA -0.089 4.081 4.170 0.000 0.000 0.243 251 I C 0.928 177.127 176.117 0.137 0.000 1.093 251 I CA 1.349 62.719 61.300 0.115 0.000 1.380 251 I CB -0.360 37.776 38.000 0.227 0.000 1.067 251 I HN 0.583 nan 8.210 nan 0.000 0.413 252 E N 0.581 120.861 120.200 0.134 0.000 2.677 252 E HA 0.177 4.528 4.350 0.000 0.000 0.330 252 E C -1.141 175.449 176.600 -0.016 0.000 0.933 252 E CA -0.370 56.075 56.400 0.075 0.000 0.797 252 E CB 1.199 30.999 29.700 0.167 0.000 1.326 252 E HN -0.141 nan 8.360 nan 0.000 0.404 253 M N 3.380 122.951 119.600 -0.048 0.000 2.180 253 M HA 0.432 4.912 4.480 0.000 0.000 0.358 253 M C 0.174 176.430 176.300 -0.072 0.000 1.233 253 M CA 0.021 55.274 55.300 -0.078 0.000 1.114 253 M CB 0.806 33.337 32.600 -0.116 0.000 1.594 253 M HN 0.494 nan 8.290 nan 0.000 0.467 254 R N 0.449 120.902 120.500 -0.077 0.000 2.856 254 R HA 0.288 4.628 4.340 0.000 0.000 0.258 254 R C -0.453 175.817 176.300 -0.050 0.000 1.066 254 R CA -1.003 55.054 56.100 -0.072 0.000 1.045 254 R CB 0.917 31.157 30.300 -0.101 0.000 1.178 254 R HN 0.533 nan 8.270 nan 0.000 0.499 255 D N 1.892 122.265 120.400 -0.046 0.000 2.570 255 D HA -0.045 4.595 4.640 0.000 0.000 0.243 255 D C -1.610 174.669 176.300 -0.035 0.000 1.171 255 D CA -0.922 53.056 54.000 -0.037 0.000 0.879 255 D CB 0.979 41.758 40.800 -0.037 0.000 1.143 255 D HN 0.153 nan 8.370 nan 0.000 0.511 256 P HA -0.118 nan 4.420 nan 0.000 0.221 256 P C 1.096 178.360 177.300 -0.061 0.000 1.145 256 P CA 1.258 64.347 63.100 -0.019 0.000 0.795 256 P CB 0.067 31.770 31.700 0.005 0.000 0.775 257 T N -4.162 110.354 114.554 -0.063 0.000 3.118 257 T HA -0.005 4.345 4.350 0.000 0.000 0.260 257 T C 1.578 176.240 174.700 -0.062 0.000 1.139 257 T CA 0.599 62.652 62.100 -0.079 0.000 1.085 257 T CB -0.584 68.246 68.868 -0.064 0.000 0.934 257 T HN 0.186 nan 8.240 nan 0.000 0.518 258 E N 0.401 120.568 120.200 -0.055 0.000 2.152 258 E HA -0.015 4.335 4.350 0.000 0.000 0.192 258 E C 1.954 178.515 176.600 -0.065 0.000 0.983 258 E CA 0.609 56.981 56.400 -0.047 0.000 0.818 258 E CB 0.057 29.721 29.700 -0.060 0.000 0.758 258 E HN 0.401 nan 8.360 nan 0.000 0.467 259 V N 0.820 120.685 119.914 -0.083 0.000 2.426 259 V HA -0.034 4.087 4.120 0.000 0.000 0.242 259 V C 0.837 176.867 176.094 -0.107 0.000 1.036 259 V CA 0.799 63.040 62.300 -0.098 0.000 1.044 259 V CB 0.286 32.064 31.823 -0.076 0.000 0.688 259 V HN 0.147 nan 8.190 nan 0.000 0.462 260 I N 1.041 121.511 120.570 -0.166 0.000 2.439 260 I HA 0.425 4.595 4.170 0.000 0.000 0.285 260 I C -2.793 173.187 176.117 -0.228 0.000 1.021 260 I CA -2.914 58.222 61.300 -0.273 0.000 1.091 260 I CB 1.109 38.743 38.000 -0.610 0.000 1.242 260 I HN 0.082 nan 8.210 nan 0.000 0.439 261 P HA -0.028 nan 4.420 nan 0.000 0.264 261 P C 1.030 178.244 177.300 -0.143 0.000 1.179 261 P CA 0.354 63.391 63.100 -0.105 0.000 0.763 261 P CB 1.068 32.732 31.700 -0.060 0.000 0.806 262 E N 2.611 122.751 120.200 -0.100 0.000 2.086 262 E HA -0.321 4.030 4.350 0.000 0.000 0.200 262 E C 1.123 177.668 176.600 -0.091 0.000 1.012 262 E CA 1.865 58.208 56.400 -0.094 0.000 0.812 262 E CB -0.256 29.409 29.700 -0.058 0.000 0.743 262 E HN 0.429 nan 8.360 nan 0.000 0.453 263 D N 0.073 120.433 120.400 -0.066 0.000 2.149 263 D HA -0.226 4.414 4.640 0.000 0.000 0.194 263 D C 1.849 178.112 176.300 -0.060 0.000 1.001 263 D CA 1.404 55.377 54.000 -0.046 0.000 0.849 263 D CB -0.196 40.587 40.800 -0.029 0.000 0.939 263 D HN 0.414 nan 8.370 nan 0.000 0.449 264 E N -0.149 119.986 120.200 -0.109 0.000 2.033 264 E HA -0.118 4.232 4.350 0.000 0.000 0.189 264 E C 2.196 178.589 176.600 -0.345 0.000 0.979 264 E CA 0.016 56.319 56.400 -0.163 0.000 0.802 264 E CB -0.067 29.518 29.700 -0.193 0.000 0.763 264 E HN -0.010 nan 8.360 nan 0.000 0.449 265 L N 1.943 122.884 121.223 -0.471 0.000 2.089 265 L HA -0.242 4.098 4.340 0.000 0.000 0.213 265 L C 1.877 178.636 176.870 -0.185 0.000 1.079 265 L CA 1.880 56.405 54.840 -0.524 0.000 0.758 265 L CB -0.298 41.547 42.059 -0.356 0.000 0.891 265 L HN 0.043 nan 8.230 nan 0.000 0.433 266 K N -2.061 118.283 120.400 -0.092 0.000 2.211 266 K HA -0.128 4.192 4.320 0.000 0.000 0.203 266 K C 1.995 178.634 176.600 0.065 0.000 1.050 266 K CA 1.463 57.749 56.287 -0.002 0.000 0.945 266 K CB -0.406 32.090 32.500 -0.008 0.000 0.732 266 K HN 0.338 nan 8.250 nan 0.000 0.451 267 T N 0.038 114.646 114.554 0.091 0.000 3.035 267 T HA -0.069 4.281 4.350 0.000 0.000 0.268 267 T C -0.136 174.750 174.700 0.309 0.000 1.109 267 T CA 0.260 62.464 62.100 0.173 0.000 1.119 267 T CB 0.015 68.993 68.868 0.184 0.000 0.900 267 T HN 0.118 nan 8.240 nan 0.000 0.503 268 W N 2.453 123.755 121.300 0.005 0.000 2.184 268 W HA 0.436 5.096 4.660 0.000 0.000 0.338 268 W C -2.127 174.393 176.519 0.003 0.000 1.257 268 W CA -2.872 54.474 57.345 0.002 0.000 1.243 268 W CB -0.675 28.786 29.460 0.002 0.000 1.122 268 W HN 0.073 nan 8.180 nan 0.000 0.585 269 P HA -0.024 nan 4.420 nan 0.000 0.270 269 P C 0.767 178.130 177.300 0.106 0.000 1.227 269 P CA -0.023 63.126 63.100 0.081 0.000 0.788 269 P CB 0.710 32.411 31.700 0.002 0.000 0.926 270 K N 1.510 121.952 120.400 0.071 0.000 2.361 270 K HA -0.038 4.282 4.320 0.000 0.000 0.196 270 K C 0.982 177.621 176.600 0.063 0.000 1.039 270 K CA 0.446 56.776 56.287 0.072 0.000 1.001 270 K CB -0.087 32.446 32.500 0.055 0.000 0.795 270 K HN 0.411 nan 8.250 nan 0.000 0.495 271 N N 0.981 119.706 118.700 0.042 0.000 2.434 271 N HA -0.022 4.719 4.740 0.000 0.000 0.196 271 N C -0.190 175.333 175.510 0.021 0.000 1.183 271 N CA 0.193 53.259 53.050 0.027 0.000 0.849 271 N CB -0.036 38.454 38.487 0.005 0.000 0.992 271 N HN 0.161 nan 8.380 nan 0.000 0.460 272 I N 0.733 121.334 120.570 0.051 0.000 2.382 272 I HA 0.231 4.401 4.170 0.000 0.000 0.286 272 I C -0.408 175.777 176.117 0.114 0.000 1.002 272 I CA -0.610 60.725 61.300 0.057 0.000 1.135 272 I CB 1.435 39.485 38.000 0.083 0.000 1.288 272 I HN -0.120 nan 8.210 nan 0.000 0.448 273 E N 5.332 125.572 120.200 0.067 0.000 2.175 273 E HA 0.450 4.800 4.350 0.000 0.000 0.278 273 E C -1.080 175.568 176.600 0.081 0.000 0.969 273 E CA -0.708 55.776 56.400 0.141 0.000 0.796 273 E CB 2.894 32.754 29.700 0.266 0.000 1.104 273 E HN 0.249 nan 8.360 nan 0.000 0.395 274 V N 4.108 124.143 119.914 0.202 0.000 2.347 274 V HA 0.212 4.332 4.120 0.000 0.000 0.280 274 V C -0.888 175.426 176.094 0.366 0.000 1.021 274 V CA -0.727 61.678 62.300 0.174 0.000 0.847 274 V CB 0.235 32.119 31.823 0.102 0.000 0.990 274 V HN 0.590 nan 8.190 nan 0.000 0.444 275 W N 3.482 124.787 121.300 0.010 0.000 2.433 275 W HA 0.473 5.133 4.660 0.000 0.000 0.315 275 W C 0.484 176.987 176.519 -0.027 0.000 1.087 275 W CA -1.332 56.009 57.345 -0.007 0.000 1.205 275 W CB 0.674 30.134 29.460 -0.000 0.000 1.288 275 W HN 0.454 nan 8.180 nan 0.000 0.504 276 N N 4.932 123.727 118.700 0.157 0.000 2.886 276 N HA 0.204 4.944 4.740 0.000 0.000 0.285 276 N C -2.755 172.748 175.510 -0.010 0.000 1.706 276 N CA -1.856 51.221 53.050 0.044 0.000 0.904 276 N CB 0.979 39.461 38.487 -0.009 0.000 1.224 276 N HN 0.013 nan 8.380 nan 0.000 0.488 277 P HA 0.074 nan 4.420 nan 0.000 0.267 277 P C 0.565 177.789 177.300 -0.126 0.000 1.209 277 P CA -0.011 63.071 63.100 -0.030 0.000 0.763 277 P CB 1.273 32.994 31.700 0.035 0.000 0.816 278 A N 4.094 126.758 122.820 -0.260 0.000 1.902 278 A HA -0.010 4.310 4.320 0.000 0.000 0.217 278 A C 0.608 177.708 177.584 -0.806 0.000 1.181 278 A CA 1.318 52.970 52.037 -0.642 0.000 0.623 278 A CB -0.681 17.727 19.000 -0.988 0.000 0.818 278 A HN 0.549 nan 8.150 nan 0.000 0.443 279 F N -1.522 118.428 119.950 0.000 0.000 2.691 279 F HA 0.573 5.100 4.527 0.000 0.000 0.334 279 F C -0.481 175.325 175.800 0.009 0.000 1.107 279 F CA -1.065 56.938 58.000 0.004 0.000 0.991 279 F CB 1.168 40.159 39.000 -0.015 0.000 1.400 279 F HN 0.191 nan 8.300 nan 0.000 0.503 280 D N -1.243 119.303 120.400 0.243 0.000 2.610 280 D HA 0.585 5.226 4.640 0.000 0.000 0.271 280 D C -1.733 174.620 176.300 0.089 0.000 1.174 280 D CA -0.655 53.423 54.000 0.129 0.000 0.949 280 D CB 1.594 42.449 40.800 0.090 0.000 1.430 280 D HN 0.273 nan 8.370 nan 0.000 0.467 281 V N 0.181 120.122 119.914 0.045 0.000 2.409 281 V HA 0.493 4.613 4.120 0.000 0.000 0.291 281 V C -0.032 176.061 176.094 -0.002 0.000 1.020 281 V CA -0.638 61.664 62.300 0.003 0.000 0.848 281 V CB 1.397 33.211 31.823 -0.016 0.000 0.990 281 V HN 0.660 nan 8.190 nan 0.000 0.430 282 T N 7.949 122.494 114.554 -0.015 0.000 2.728 282 T HA 0.337 4.687 4.350 0.000 0.000 0.296 282 T C -2.470 172.180 174.700 -0.083 0.000 0.940 282 T CA -1.000 61.097 62.100 -0.005 0.000 1.013 282 T CB 1.202 70.080 68.868 0.017 0.000 0.912 282 T HN 0.431 nan 8.240 nan 0.000 0.484 283 P HA 0.121 nan 4.420 nan 0.000 0.267 283 P C -1.913 175.235 177.300 -0.253 0.000 1.200 283 P CA -1.319 61.603 63.100 -0.297 0.000 0.772 283 P CB 0.205 31.557 31.700 -0.581 0.000 0.855 284 P HA -0.219 nan 4.420 nan 0.000 0.216 284 P C 1.278 178.537 177.300 -0.068 0.000 1.150 284 P CA 1.459 64.510 63.100 -0.081 0.000 0.843 284 P CB -0.338 31.354 31.700 -0.014 0.000 0.787 285 E N -1.568 118.550 120.200 -0.137 0.000 2.401 285 E HA -0.194 4.156 4.350 0.000 0.000 0.199 285 E C 0.656 177.341 176.600 0.142 0.000 1.023 285 E CA 1.178 57.550 56.400 -0.046 0.000 0.859 285 E CB -0.814 28.828 29.700 -0.098 0.000 0.780 285 E HN 0.352 nan 8.360 nan 0.000 0.523 286 Y N 0.535 120.817 120.300 -0.030 0.000 2.458 286 Y HA 0.305 4.855 4.550 0.000 0.000 0.256 286 Y C 0.642 176.490 175.900 -0.087 0.000 1.159 286 Y CA -0.908 57.164 58.100 -0.046 0.000 1.261 286 Y CB 0.647 39.085 38.460 -0.037 0.000 1.119 286 Y HN -0.200 nan 8.280 nan 0.000 0.524 287 V N 1.229 121.159 119.914 0.026 0.000 2.409 287 V HA 0.194 4.314 4.120 0.000 0.000 0.291 287 V C 0.457 176.437 176.094 -0.191 0.000 1.020 287 V CA -0.837 61.404 62.300 -0.099 0.000 0.848 287 V CB 1.970 33.733 31.823 -0.099 0.000 0.990 287 V HN 0.129 nan 8.190 nan 0.000 0.430 288 D N 2.549 122.718 120.400 -0.386 0.000 2.091 288 D HA -0.012 4.628 4.640 0.000 0.000 0.199 288 D C 0.564 176.588 176.300 -0.459 0.000 0.980 288 D CA 1.699 55.349 54.000 -0.584 0.000 0.831 288 D CB 0.677 40.613 40.800 -1.440 0.000 0.987 288 D HN 0.516 nan 8.370 nan 0.000 0.460 289 V N -2.009 117.642 119.914 -0.438 0.000 3.147 289 V HA 0.529 4.649 4.120 0.000 0.000 0.306 289 V C -1.001 175.003 176.094 -0.151 0.000 1.209 289 V CA -1.099 61.070 62.300 -0.219 0.000 1.023 289 V CB 2.619 34.401 31.823 -0.068 0.000 1.059 289 V HN -0.118 nan 8.190 nan 0.000 0.435 290 I N 2.794 123.312 120.570 -0.087 0.000 2.404 290 I HA 0.515 4.685 4.170 0.000 0.000 0.293 290 I C -0.673 175.436 176.117 -0.014 0.000 0.992 290 I CA -0.618 60.661 61.300 -0.036 0.000 1.149 290 I CB 1.909 39.931 38.000 0.036 0.000 1.315 290 I HN 0.541 nan 8.210 nan 0.000 0.446 291 I N 5.904 126.474 120.570 -0.000 0.000 2.304 291 I HA 0.272 4.442 4.170 0.000 0.000 0.291 291 I C 0.551 176.670 176.117 0.004 0.000 1.018 291 I CA -0.128 61.176 61.300 0.007 0.000 1.260 291 I CB 1.288 39.324 38.000 0.060 0.000 1.390 291 I HN 0.605 nan 8.210 nan 0.000 0.475 292 T N 0.542 115.059 114.554 -0.061 0.000 2.905 292 T HA 0.383 4.734 4.350 0.000 0.000 0.283 292 T C 0.712 175.383 174.700 -0.048 0.000 1.031 292 T CA -0.708 61.359 62.100 -0.056 0.000 1.002 292 T CB 1.590 70.401 68.868 -0.095 0.000 1.200 292 T HN 0.524 nan 8.240 nan 0.000 0.560 293 E N -0.115 120.075 120.200 -0.016 0.000 2.274 293 E HA 0.052 4.402 4.350 0.000 0.000 0.194 293 E C 1.894 178.559 176.600 0.109 0.000 0.996 293 E CA 0.420 56.877 56.400 0.096 0.000 0.840 293 E CB -0.068 29.649 29.700 0.027 0.000 0.772 293 E HN 0.306 nan 8.360 nan 0.000 0.491 294 R N 0.324 120.764 120.500 -0.101 0.000 2.276 294 R HA 0.339 4.679 4.340 0.000 0.000 0.196 294 R C 0.706 176.707 176.300 -0.499 0.000 0.961 294 R CA 0.789 56.794 56.100 -0.160 0.000 1.024 294 R CB 0.445 30.659 30.300 -0.143 0.000 0.940 294 R HN 0.220 nan 8.270 nan 0.000 0.480 295 G N 0.169 108.417 108.800 -0.920 0.000 2.361 295 G HA2 -0.017 3.943 3.960 0.000 0.000 0.331 295 G HA3 -0.017 3.943 3.960 0.000 0.000 0.331 295 G C -1.145 173.363 174.900 -0.652 0.000 1.324 295 G CA -1.021 43.253 45.100 -1.376 0.000 0.984 295 G HN -0.001 nan 8.290 nan 0.000 0.586 296 I N 1.333 121.642 120.570 -0.436 0.000 2.365 296 I HA 0.572 4.742 4.170 0.000 0.000 0.291 296 I C 0.761 176.804 176.117 -0.123 0.000 1.004 296 I CA -0.529 60.673 61.300 -0.163 0.000 1.311 296 I CB 0.926 38.917 38.000 -0.015 0.000 1.401 296 I HN 0.659 nan 8.210 nan 0.000 0.491 297 I N 5.177 125.684 120.570 -0.105 0.000 3.074 297 I HA 0.682 4.852 4.170 0.000 0.000 0.310 297 I C -2.868 173.157 176.117 -0.154 0.000 1.153 297 I CA -2.543 58.684 61.300 -0.121 0.000 0.993 297 I CB 2.483 40.397 38.000 -0.143 0.000 1.237 297 I HN 0.188 nan 8.210 nan 0.000 0.443 298 P HA 0.317 nan 4.420 nan 0.000 0.277 298 P C -2.432 174.575 177.300 -0.487 0.000 1.240 298 P CA -1.436 61.387 63.100 -0.462 0.000 0.798 298 P CB 0.699 31.916 31.700 -0.806 0.000 0.979 299 P HA -0.197 nan 4.420 nan 0.000 0.215 299 P C 1.377 178.594 177.300 -0.138 0.000 1.163 299 P CA 1.844 64.831 63.100 -0.189 0.000 0.894 299 P CB -0.856 30.777 31.700 -0.113 0.000 0.791 300 Y N -1.542 118.768 120.300 0.018 0.000 2.736 300 Y HA 0.212 4.763 4.550 0.000 0.000 0.298 300 Y C 1.812 177.732 175.900 0.032 0.000 1.156 300 Y CA 0.124 58.237 58.100 0.021 0.000 1.384 300 Y CB -1.851 36.615 38.460 0.009 0.000 0.976 300 Y HN -0.128 nan 8.280 nan 0.000 0.556 301 A N 0.523 123.284 122.820 -0.099 0.000 2.275 301 A HA 0.451 4.771 4.320 0.000 0.000 0.212 301 A C 2.290 179.873 177.584 -0.001 0.000 1.201 301 A CA 0.518 52.541 52.037 -0.024 0.000 0.843 301 A CB -0.812 18.109 19.000 -0.132 0.000 0.873 301 A HN 0.556 nan 8.150 nan 0.000 0.492 302 A N 0.489 123.361 122.820 0.087 0.000 1.958 302 A HA -0.214 4.107 4.320 0.000 0.000 0.221 302 A C 2.021 179.657 177.584 0.086 0.000 1.178 302 A CA 1.713 53.882 52.037 0.219 0.000 0.642 302 A CB -0.533 18.670 19.000 0.338 0.000 0.816 302 A HN 0.682 nan 8.150 nan 0.000 0.453 303 I N -0.855 119.760 120.570 0.075 0.000 2.546 303 I HA -0.170 4.000 4.170 0.000 0.000 0.255 303 I C 1.345 177.517 176.117 0.092 0.000 1.163 303 I CA 1.494 62.841 61.300 0.078 0.000 1.457 303 I CB -0.179 37.909 38.000 0.146 0.000 1.092 303 I HN 0.270 nan 8.210 nan 0.000 0.434 304 D N 0.918 121.339 120.400 0.034 0.000 2.123 304 D HA -0.131 4.509 4.640 0.000 0.000 0.200 304 D C 2.277 178.530 176.300 -0.077 0.000 0.976 304 D CA 1.329 55.330 54.000 0.001 0.000 0.831 304 D CB -0.033 40.758 40.800 -0.014 0.000 0.974 304 D HN 0.416 nan 8.370 nan 0.000 0.469 305 I N 1.019 121.478 120.570 -0.185 0.000 2.226 305 I HA -0.239 3.932 4.170 0.000 0.000 0.245 305 I C 2.447 178.408 176.117 -0.260 0.000 1.100 305 I CA 0.754 61.852 61.300 -0.337 0.000 1.374 305 I CB -0.194 37.381 38.000 -0.709 0.000 1.057 305 I HN -0.028 nan 8.210 nan 0.000 0.413 306 L N 0.162 121.324 121.223 -0.102 0.000 2.131 306 L HA -0.221 4.120 4.340 0.000 0.000 0.210 306 L C 2.751 179.692 176.870 0.118 0.000 1.092 306 L CA 1.189 56.061 54.840 0.054 0.000 0.759 306 L CB -0.590 41.453 42.059 -0.027 0.000 0.903 306 L HN 0.286 nan 8.230 nan 0.000 0.435 307 R N 0.581 121.143 120.500 0.103 0.000 2.051 307 R HA -0.142 4.199 4.340 0.000 0.000 0.225 307 R C 2.123 178.395 176.300 -0.047 0.000 1.155 307 R CA 1.388 57.531 56.100 0.072 0.000 0.945 307 R CB -0.033 30.315 30.300 0.080 0.000 0.840 307 R HN 0.158 nan 8.270 nan 0.000 0.432 308 E N 0.098 120.253 120.200 -0.075 0.000 2.204 308 E HA -0.145 4.206 4.350 0.000 0.000 0.195 308 E C 1.839 178.350 176.600 -0.150 0.000 0.990 308 E CA 1.135 57.481 56.400 -0.091 0.000 0.821 308 E CB 0.197 29.849 29.700 -0.080 0.000 0.750 308 E HN 0.311 nan 8.360 nan 0.000 0.477 309 E N -0.841 119.187 120.200 -0.286 0.000 2.079 309 E HA 0.027 4.378 4.350 0.000 0.000 0.191 309 E C 0.683 177.030 176.600 -0.422 0.000 0.961 309 E CA 0.655 56.776 56.400 -0.464 0.000 0.823 309 E CB 0.086 29.207 29.700 -0.965 0.000 0.789 309 E HN 0.251 nan 8.360 nan 0.000 0.459 310 F N 0.264 120.265 119.950 0.085 0.000 2.750 310 F HA 0.384 4.912 4.527 0.000 0.000 0.297 310 F C 1.115 176.834 175.800 -0.135 0.000 1.138 310 F CA -0.275 57.766 58.000 0.068 0.000 1.346 310 F CB 0.169 39.266 39.000 0.161 0.000 0.965 310 F HN -0.008 nan 8.300 nan 0.000 0.514 311 G N 0.631 109.234 108.800 -0.328 0.000 2.421 311 G HA2 -0.347 3.613 3.960 0.000 0.000 0.300 311 G HA3 -0.347 3.613 3.960 0.000 0.000 0.300 311 G C 0.049 174.857 174.900 -0.153 0.000 0.974 311 G CA 0.081 44.713 45.100 -0.780 0.000 1.062 311 G HN 0.518 nan 8.290 nan 0.000 0.514 312 W N 0.378 121.558 121.300 -0.201 0.000 2.283 312 W HA 0.712 5.372 4.660 0.000 0.000 0.341 312 W C 0.170 176.620 176.519 -0.115 0.000 1.206 312 W CA 0.330 57.492 57.345 -0.304 0.000 1.294 312 W CB 1.206 30.451 29.460 -0.359 0.000 1.154 312 W HN 0.901 nan 8.180 nan 0.000 0.613 313 A N 3.438 125.430 122.820 -1.379 0.000 2.511 313 A HA 0.360 4.680 4.320 0.000 0.000 0.293 313 A C -0.625 176.196 177.584 -1.273 0.000 1.098 313 A CA -0.617 50.733 52.037 -1.146 0.000 0.643 313 A CB 0.412 19.167 19.000 -0.409 0.000 1.302 313 A HN 0.721 nan 8.150 nan 0.000 0.446 314 L N -0.262 120.540 121.223 -0.702 0.000 2.249 314 L HA 0.018 4.359 4.340 0.000 0.000 0.207 314 L C 2.033 178.795 176.870 -0.180 0.000 1.090 314 L CA 1.517 56.132 54.840 -0.374 0.000 0.802 314 L CB -0.180 41.752 42.059 -0.212 0.000 0.947 314 L HN 0.902 nan 8.230 nan 0.000 0.453 315 K N -0.659 119.642 120.400 -0.166 0.000 2.569 315 K HA -0.099 4.221 4.320 0.000 0.000 0.193 315 K C 0.245 176.798 176.600 -0.077 0.000 1.026 315 K CA -0.035 56.194 56.287 -0.097 0.000 1.093 315 K CB -0.432 32.014 32.500 -0.090 0.000 0.849 315 K HN 0.050 nan 8.250 nan 0.000 0.509 316 Y N 2.767 122.922 120.300 -0.242 0.000 2.359 316 Y HA 0.086 4.636 4.550 0.001 0.000 0.330 316 Y C -0.189 175.632 175.900 -0.132 0.000 1.143 316 Y CA 0.167 58.141 58.100 -0.209 0.000 1.318 316 Y CB 0.826 39.081 38.460 -0.341 0.000 1.234 316 Y HN 0.227 nan 8.280 nan 0.000 0.522 317 T N 3.562 117.616 114.554 -0.835 0.000 2.933 317 T HA 0.307 4.658 4.350 0.000 0.000 0.305 317 T C -1.061 172.920 174.700 -1.199 0.000 1.092 317 T CA -1.286 60.387 62.100 -0.711 0.000 1.008 317 T CB 1.458 70.092 68.868 -0.390 0.000 1.102 317 T HN 0.535 nan 8.240 nan 0.000 0.469 318 E N 2.480 122.048 120.200 -1.054 0.000 2.653 318 E HA 0.043 4.393 4.350 0.000 0.000 0.264 318 E C -1.704 174.269 176.600 -1.046 0.000 0.949 318 E CA -1.565 54.022 56.400 -1.356 0.000 0.953 318 E CB 0.384 28.840 29.700 -2.072 0.000 0.925 318 E HN 0.439 nan 8.360 nan 0.000 0.475 319 P HA -0.122 nan 4.420 nan 0.000 0.222 319 P C 0.870 178.139 177.300 -0.052 0.000 1.147 319 P CA 1.164 64.161 63.100 -0.173 0.000 0.790 319 P CB -0.026 31.754 31.700 0.133 0.000 0.780 320 W N -1.761 119.469 121.300 -0.118 0.000 3.114 320 W HA 0.401 5.062 4.660 0.000 0.000 0.279 320 W C 0.508 176.906 176.519 -0.202 0.000 1.277 320 W CA -0.118 57.091 57.345 -0.227 0.000 1.630 320 W CB -0.709 28.596 29.460 -0.259 0.000 1.087 320 W HN -0.228 nan 8.180 nan 0.000 0.637 321 E N 1.552 121.468 120.200 -0.474 0.000 2.504 321 E HA 0.344 4.695 4.350 0.000 0.000 0.253 321 E C 0.044 176.530 176.600 -0.191 0.000 1.151 321 E CA -0.128 56.099 56.400 -0.289 0.000 0.972 321 E CB 0.866 30.310 29.700 -0.427 0.000 1.247 321 E HN 0.173 nan 8.360 nan 0.000 0.519 322 D N 0.000 120.322 120.400 -0.129 0.000 6.856 322 D HA 0.000 4.640 4.640 0.000 0.000 0.175 322 D CA 0.000 53.952 54.000 -0.079 0.000 0.868 322 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683