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 2x31_1_K DATA FIRST_RESID 18 DATA SEQUENCE RPVFPFSAIV GQEDMKLALL LTAVDPGIGG VLVFGDRGTG KSTAVRALAA DATA SEQUENCE LLPEIEAVEG CPVSSPNVEM IPDWATVLST NVIRKPTPVV DLPLGVSEDR DATA SEQUENCE VVGALDIERA ISKGEKAFEP GLLARANRGY LYIDECNLLE DHIVDLLLDV DATA SEQUENCE AQSGENVVER DGLSIRHPAR FVLVGSGNPE EGDLRPQLLD RFGLSVEVLS DATA SEQUENCE PRDVETRVEV IRRRDTYDAD PKAFLEEWRP KDMDIRNQIL EARERLPKVE DATA SEQUENCE APNTALYDCA ALCIALGSDG LRGELTLLRS ARALAALEGA TAVGRDHLKR DATA SEQUENCE VATMALSHRL RRXXXXXXXX XXXVARTVEE TLP 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.257 176.300 -0.071 0.000 0.893 18 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 18 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 19 P HA -0.020 nan 4.420 nan 0.000 0.245 19 P C -0.840 176.173 177.300 -0.479 0.000 1.347 19 P CA 0.456 63.389 63.100 -0.280 0.000 1.314 19 P CB 0.039 31.548 31.700 -0.320 0.000 1.679 20 V N 3.694 123.218 119.914 -0.650 0.000 2.769 20 V HA 0.427 4.547 4.120 0.000 0.000 0.312 20 V C -0.211 175.467 176.094 -0.692 0.000 1.058 20 V CA -0.610 61.380 62.300 -0.517 0.000 0.952 20 V CB 2.006 33.621 31.823 -0.346 0.000 1.019 20 V HN 0.147 nan 8.190 nan 0.000 0.445 21 F N 6.993 126.577 119.950 -0.611 0.000 2.366 21 F HA 0.575 5.102 4.527 0.000 0.000 0.357 21 F C -2.029 173.460 175.800 -0.518 0.000 1.107 21 F CA -3.199 54.452 58.000 -0.582 0.000 1.208 21 F CB 0.563 39.331 39.000 -0.388 0.000 1.464 21 F HN 0.347 nan 8.300 nan 0.000 0.501 22 P HA 0.079 nan 4.420 nan 0.000 0.327 22 P C 0.193 176.978 177.300 -0.858 0.000 1.342 22 P CA 0.141 62.844 63.100 -0.662 0.000 0.761 22 P CB 0.794 32.329 31.700 -0.275 0.000 1.675 23 F N -0.974 118.830 119.950 -0.242 0.000 2.898 23 F HA 0.166 4.693 4.527 0.000 0.000 0.290 23 F C 2.060 177.796 175.800 -0.107 0.000 1.195 23 F CA -0.102 57.767 58.000 -0.217 0.000 1.387 23 F CB -0.544 38.371 39.000 -0.141 0.000 0.976 23 F HN 0.013 nan 8.300 nan 0.000 0.510 24 S N 0.781 116.500 115.700 0.032 0.000 2.355 24 S HA 0.116 4.586 4.470 0.000 0.000 0.222 24 S C 1.039 175.717 174.600 0.131 0.000 1.031 24 S CA 0.958 59.233 58.200 0.125 0.000 0.993 24 S CB -0.005 63.321 63.200 0.210 0.000 0.859 24 S HN 0.327 nan 8.310 nan 0.000 0.453 25 A N 0.351 123.259 122.820 0.147 0.000 2.604 25 A HA 0.734 5.054 4.320 0.000 0.000 0.285 25 A C -0.853 176.850 177.584 0.199 0.000 1.095 25 A CA -0.433 51.703 52.037 0.164 0.000 0.842 25 A CB 0.658 19.768 19.000 0.183 0.000 1.385 25 A HN 0.348 nan 8.150 nan 0.000 0.404 26 I N 1.528 122.169 120.570 0.118 0.000 2.763 26 I HA 0.463 4.633 4.170 0.000 0.000 0.292 26 I C -1.841 174.325 176.117 0.082 0.000 1.610 26 I CA -0.598 60.772 61.300 0.117 0.000 1.002 26 I CB 2.038 40.023 38.000 -0.025 0.000 1.416 26 I HN 0.311 nan 8.210 nan 0.000 0.479 27 V N 7.067 127.030 119.914 0.083 0.000 2.462 27 V HA 0.679 4.799 4.120 0.000 0.000 0.257 27 V C 0.357 176.487 176.094 0.061 0.000 0.944 27 V CA 0.575 62.913 62.300 0.062 0.000 0.903 27 V CB -0.010 31.845 31.823 0.054 0.000 1.128 27 V HN 1.110 nan 8.190 nan 0.000 0.486 28 G N 1.260 110.098 108.800 0.063 0.000 4.329 28 G HA2 -0.026 3.934 3.960 0.000 0.000 0.132 28 G HA3 -0.026 3.934 3.960 0.000 0.000 0.132 28 G C 0.267 175.207 174.900 0.066 0.000 1.654 28 G CA -0.345 44.792 45.100 0.062 0.000 0.966 28 G HN 0.337 nan 8.290 nan 0.000 0.310 29 Q N 1.064 120.904 119.800 0.067 0.000 2.380 29 Q HA 0.213 4.553 4.340 0.000 0.000 0.254 29 Q C 1.079 177.116 176.000 0.062 0.000 0.927 29 Q CA 0.046 55.885 55.803 0.060 0.000 0.950 29 Q CB 0.460 29.234 28.738 0.059 0.000 1.206 29 Q HN 0.488 nan 8.270 nan 0.000 0.414 30 E N 0.496 120.765 120.200 0.115 0.000 2.072 30 E HA -0.153 4.197 4.350 0.000 0.000 0.190 30 E C 0.981 177.702 176.600 0.201 0.000 0.982 30 E CA 1.084 57.636 56.400 0.253 0.000 0.803 30 E CB 0.137 29.932 29.700 0.158 0.000 0.755 30 E HN 0.372 nan 8.360 nan 0.000 0.453 31 D N 0.028 120.495 120.400 0.111 0.000 2.133 31 D HA -0.231 4.409 4.640 0.000 0.000 0.192 31 D C 1.758 178.112 176.300 0.089 0.000 1.001 31 D CA 1.416 55.470 54.000 0.089 0.000 0.844 31 D CB -0.209 40.637 40.800 0.076 0.000 0.944 31 D HN 0.079 nan 8.370 nan 0.000 0.447 32 M N 0.884 120.529 119.600 0.075 0.000 2.082 32 M HA -0.238 4.242 4.480 0.000 0.000 0.258 32 M C 1.561 177.891 176.300 0.051 0.000 1.071 32 M CA 1.851 57.185 55.300 0.057 0.000 1.103 32 M CB -0.115 32.510 32.600 0.042 0.000 1.307 32 M HN -0.131 nan 8.290 nan 0.000 0.409 33 K N -0.515 119.896 120.400 0.019 0.000 1.985 33 K HA -0.163 4.157 4.320 0.000 0.000 0.210 33 K C 1.970 178.630 176.600 0.100 0.000 1.047 33 K CA 1.644 57.910 56.287 -0.036 0.000 0.932 33 K CB -0.853 31.462 32.500 -0.309 0.000 0.716 33 K HN 0.252 nan 8.250 nan 0.000 0.439 34 L N 1.395 122.764 121.223 0.245 0.000 1.997 34 L HA -0.292 4.048 4.340 0.000 0.000 0.216 34 L C 2.379 179.321 176.870 0.120 0.000 1.074 34 L CA 2.156 57.129 54.840 0.221 0.000 0.763 34 L CB -0.789 41.359 42.059 0.149 0.000 0.890 34 L HN 0.262 nan 8.230 nan 0.000 0.434 35 A N -0.985 121.894 122.820 0.098 0.000 1.858 35 A HA -0.190 4.130 4.320 0.000 0.000 0.216 35 A C 2.239 179.880 177.584 0.095 0.000 1.190 35 A CA 1.979 54.064 52.037 0.080 0.000 0.617 35 A CB -0.960 18.080 19.000 0.066 0.000 0.827 35 A HN 0.466 nan 8.150 nan 0.000 0.443 36 L N -0.633 120.663 121.223 0.122 0.000 2.187 36 L HA -0.178 4.162 4.340 0.000 0.000 0.213 36 L C 2.466 179.456 176.870 0.200 0.000 1.100 36 L CA 0.827 55.786 54.840 0.199 0.000 0.765 36 L CB -0.503 41.688 42.059 0.219 0.000 0.904 36 L HN 0.388 nan 8.230 nan 0.000 0.437 37 L N -0.962 120.342 121.223 0.134 0.000 2.095 37 L HA -0.149 4.191 4.340 0.000 0.000 0.204 37 L C 2.457 179.381 176.870 0.090 0.000 1.080 37 L CA 0.799 55.709 54.840 0.117 0.000 0.759 37 L CB -0.335 41.784 42.059 0.101 0.000 0.914 37 L HN 0.221 nan 8.230 nan 0.000 0.439 38 L N -0.179 121.088 121.223 0.073 0.000 2.046 38 L HA -0.200 4.140 4.340 0.000 0.000 0.208 38 L C 2.832 179.720 176.870 0.030 0.000 1.077 38 L CA 1.981 56.849 54.840 0.045 0.000 0.747 38 L CB -0.993 41.089 42.059 0.038 0.000 0.896 38 L HN 0.458 nan 8.230 nan 0.000 0.432 39 T N -2.519 112.052 114.554 0.028 0.000 2.867 39 T HA -0.107 4.243 4.350 0.000 0.000 0.268 39 T C 1.913 176.589 174.700 -0.039 0.000 1.057 39 T CA 0.868 62.959 62.100 -0.015 0.000 1.136 39 T CB -0.393 68.456 68.868 -0.031 0.000 0.874 39 T HN 0.328 nan 8.240 nan 0.000 0.466 40 A N 1.002 123.825 122.820 0.004 0.000 2.019 40 A HA 0.115 4.435 4.320 0.000 0.000 0.219 40 A C 2.499 180.093 177.584 0.017 0.000 1.164 40 A CA 1.315 53.362 52.037 0.016 0.000 0.644 40 A CB -0.868 18.215 19.000 0.138 0.000 0.805 40 A HN 0.434 nan 8.150 nan 0.000 0.449 41 V N 0.039 119.965 119.914 0.021 0.000 2.249 41 V HA -0.051 4.069 4.120 0.000 0.000 0.239 41 V C 0.910 177.003 176.094 -0.001 0.000 1.038 41 V CA 1.725 64.035 62.300 0.017 0.000 1.005 41 V CB -0.529 31.307 31.823 0.021 0.000 0.646 41 V HN 0.679 nan 8.190 nan 0.000 0.455 42 D N 0.363 120.757 120.400 -0.009 0.000 2.425 42 D HA 0.277 4.917 4.640 0.000 0.000 0.240 42 D C -1.785 174.488 176.300 -0.044 0.000 1.080 42 D CA -2.144 51.843 54.000 -0.021 0.000 0.836 42 D CB 2.128 42.921 40.800 -0.012 0.000 1.125 42 D HN 0.058 nan 8.370 nan 0.000 0.525 43 P HA 0.047 nan 4.420 nan 0.000 0.229 43 P C 1.250 178.490 177.300 -0.100 0.000 1.160 43 P CA 0.333 63.369 63.100 -0.107 0.000 0.777 43 P CB 0.285 31.910 31.700 -0.125 0.000 0.814 44 G N 0.229 108.987 108.800 -0.069 0.000 2.708 44 G HA2 -0.125 3.835 3.960 0.000 0.000 0.210 44 G HA3 -0.125 3.835 3.960 0.000 0.000 0.210 44 G C 1.473 176.345 174.900 -0.046 0.000 1.141 44 G CA 0.019 45.083 45.100 -0.059 0.000 0.788 44 G HN 0.243 nan 8.290 nan 0.000 0.531 45 I N 0.371 120.917 120.570 -0.041 0.000 2.193 45 I HA 0.184 4.354 4.170 0.000 0.000 0.240 45 I C 1.597 177.698 176.117 -0.028 0.000 1.084 45 I CA 1.229 62.519 61.300 -0.017 0.000 1.365 45 I CB -0.304 37.694 38.000 -0.004 0.000 1.064 45 I HN 0.357 nan 8.210 nan 0.000 0.410 46 G N -0.444 108.316 108.800 -0.066 0.000 2.381 46 G HA2 0.078 4.038 3.960 0.000 0.000 0.672 46 G HA3 0.078 4.038 3.960 0.000 0.000 0.672 46 G C -0.174 174.677 174.900 -0.082 0.000 1.324 46 G CA -0.698 44.341 45.100 -0.101 0.000 0.975 46 G HN 0.470 nan 8.290 nan 0.000 0.593 47 G N -1.193 107.539 108.800 -0.112 0.000 2.380 47 G HA2 0.566 4.526 3.960 0.000 0.000 0.242 47 G HA3 0.566 4.526 3.960 0.000 0.000 0.242 47 G C 0.375 175.385 174.900 0.182 0.000 1.298 47 G CA 0.339 45.447 45.100 0.012 0.000 0.878 47 G HN 1.430 nan 8.290 nan 0.000 0.542 48 V N 4.050 124.032 119.914 0.113 0.000 2.387 48 V HA 0.032 4.152 4.120 0.000 0.000 0.260 48 V C 0.489 176.547 176.094 -0.059 0.000 1.054 48 V CA -0.562 61.764 62.300 0.043 0.000 0.967 48 V CB 0.895 32.747 31.823 0.048 0.000 1.036 48 V HN 0.577 nan 8.190 nan 0.000 0.481 49 L N 8.034 129.083 121.223 -0.291 0.000 2.404 49 L HA 0.268 4.608 4.340 0.000 0.000 0.277 49 L C 0.190 176.657 176.870 -0.672 0.000 1.184 49 L CA 0.523 54.930 54.840 -0.722 0.000 1.013 49 L CB 0.536 41.853 42.059 -1.237 0.000 1.318 49 L HN 0.458 nan 8.230 nan 0.000 0.435 50 V N 6.371 126.061 119.914 -0.373 0.000 2.370 50 V HA 0.106 4.226 4.120 0.000 0.000 0.257 50 V C 0.780 176.773 176.094 -0.168 0.000 1.064 50 V CA -0.333 61.837 62.300 -0.216 0.000 0.975 50 V CB -0.913 30.899 31.823 -0.017 0.000 1.067 50 V HN 0.391 nan 8.190 nan 0.000 0.485 51 F N 2.486 122.419 119.950 -0.029 0.000 2.313 51 F HA 0.597 5.124 4.527 0.000 0.000 0.288 51 F C 1.361 177.163 175.800 0.003 0.000 1.274 51 F CA 0.715 58.698 58.000 -0.028 0.000 1.241 51 F CB -0.284 38.703 39.000 -0.022 0.000 1.409 51 F HN 0.757 nan 8.300 nan 0.000 0.511 52 G N 0.222 109.169 108.800 0.246 0.000 2.758 52 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 52 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 52 G C -0.983 173.980 174.900 0.105 0.000 1.389 52 G CA -0.476 44.704 45.100 0.133 0.000 0.845 52 G HN 0.930 nan 8.290 nan 0.000 0.572 53 D N -0.243 120.204 120.400 0.077 0.000 2.377 53 D HA 0.221 4.861 4.640 0.000 0.000 0.245 53 D C 1.656 178.006 176.300 0.084 0.000 1.196 53 D CA -0.053 53.987 54.000 0.068 0.000 0.962 53 D CB 0.600 41.430 40.800 0.049 0.000 1.127 53 D HN 0.813 nan 8.370 nan 0.000 0.471 54 R N -0.146 120.405 120.500 0.086 0.000 2.236 54 R HA 0.072 4.412 4.340 0.000 0.000 0.208 54 R C 1.886 178.232 176.300 0.077 0.000 1.036 54 R CA 0.629 56.797 56.100 0.113 0.000 1.001 54 R CB -0.673 29.704 30.300 0.127 0.000 0.896 54 R HN 0.517 nan 8.270 nan 0.000 0.464 55 G N 1.735 110.568 108.800 0.055 0.000 2.470 55 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 55 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 55 G C 1.528 176.446 174.900 0.031 0.000 1.121 55 G CA 1.108 46.230 45.100 0.036 0.000 0.766 55 G HN 0.517 nan 8.290 nan 0.000 0.553 56 T N -1.942 112.637 114.554 0.042 0.000 3.025 56 T HA 0.250 4.600 4.350 0.000 0.000 0.270 56 T C 1.780 176.492 174.700 0.021 0.000 1.126 56 T CA 0.994 63.116 62.100 0.037 0.000 1.105 56 T CB -0.345 68.555 68.868 0.053 0.000 0.884 56 T HN 1.415 nan 8.240 nan 0.000 0.522 57 G N 1.749 110.556 108.800 0.012 0.000 2.291 57 G HA2 -0.256 3.704 3.960 0.000 0.000 0.271 57 G HA3 -0.256 3.704 3.960 0.000 0.000 0.271 57 G C 0.515 175.381 174.900 -0.057 0.000 1.099 57 G CA 0.304 45.387 45.100 -0.028 0.000 0.919 57 G HN 0.557 nan 8.290 nan 0.000 0.496 58 K N 0.493 120.869 120.400 -0.040 0.000 1.991 58 K HA -0.138 4.182 4.320 0.000 0.000 0.212 58 K C 2.951 179.384 176.600 -0.279 0.000 1.049 58 K CA 1.970 58.227 56.287 -0.049 0.000 0.932 58 K CB -0.392 32.213 32.500 0.175 0.000 0.717 58 K HN 0.685 nan 8.250 nan 0.000 0.441 59 S N 0.962 116.244 115.700 -0.697 0.000 2.387 59 S HA -0.190 4.280 4.470 0.000 0.000 0.230 59 S C 2.119 176.513 174.600 -0.344 0.000 1.035 59 S CA 1.956 59.662 58.200 -0.824 0.000 1.014 59 S CB -1.031 61.596 63.200 -0.955 0.000 0.836 59 S HN 0.225 nan 8.310 nan 0.000 0.466 60 T N 2.813 117.229 114.554 -0.229 0.000 2.684 60 T HA 0.005 4.355 4.350 0.000 0.000 0.267 60 T C 2.232 176.873 174.700 -0.098 0.000 1.036 60 T CA 1.517 63.541 62.100 -0.126 0.000 1.148 60 T CB -0.849 67.966 68.868 -0.087 0.000 0.863 60 T HN 0.653 nan 8.240 nan 0.000 0.436 61 A N 0.960 123.721 122.820 -0.097 0.000 1.898 61 A HA -0.016 4.304 4.320 0.000 0.000 0.216 61 A C 2.602 180.125 177.584 -0.101 0.000 1.181 61 A CA 1.255 53.250 52.037 -0.071 0.000 0.620 61 A CB -0.964 18.014 19.000 -0.038 0.000 0.819 61 A HN 0.356 nan 8.150 nan 0.000 0.442 62 V N 0.240 120.077 119.914 -0.128 0.000 2.343 62 V HA -0.218 3.902 4.120 0.000 0.000 0.247 62 V C 1.901 177.885 176.094 -0.183 0.000 1.051 62 V CA 1.884 64.086 62.300 -0.164 0.000 1.036 62 V CB -0.838 30.915 31.823 -0.116 0.000 0.654 62 V HN 0.498 nan 8.190 nan 0.000 0.451 63 R N -0.215 120.213 120.500 -0.121 0.000 3.385 63 R HA 0.359 4.699 4.340 0.000 0.000 0.236 63 R C 0.814 177.143 176.300 0.048 0.000 1.663 63 R CA 0.577 56.647 56.100 -0.050 0.000 1.444 63 R CB -0.134 30.137 30.300 -0.048 0.000 1.218 63 R HN 0.554 nan 8.270 nan 0.000 0.575 64 A N -0.490 122.315 122.820 -0.026 0.000 1.472 64 A HA -0.022 4.298 4.320 0.000 0.000 0.214 64 A C 1.171 178.662 177.584 -0.155 0.000 1.836 64 A CA -0.343 51.662 52.037 -0.052 0.000 1.436 64 A CB -0.366 18.592 19.000 -0.071 0.000 1.362 64 A HN 0.238 nan 8.150 nan 0.000 0.359 65 L N 1.154 122.276 121.223 -0.168 0.000 2.017 65 L HA 0.056 4.396 4.340 0.000 0.000 0.208 65 L C 2.463 179.213 176.870 -0.200 0.000 1.073 65 L CA 2.725 57.450 54.840 -0.193 0.000 0.745 65 L CB -0.544 41.406 42.059 -0.182 0.000 0.894 65 L HN 0.464 nan 8.230 nan 0.000 0.432 66 A N -0.721 121.925 122.820 -0.290 0.000 2.178 66 A HA -0.035 4.285 4.320 0.000 0.000 0.218 66 A C 2.333 179.848 177.584 -0.116 0.000 1.157 66 A CA 1.321 53.154 52.037 -0.341 0.000 0.689 66 A CB -1.004 17.567 19.000 -0.715 0.000 0.787 66 A HN 0.573 nan 8.150 nan 0.000 0.465 67 A N 0.128 122.899 122.820 -0.081 0.000 2.121 67 A HA 0.114 4.434 4.320 0.000 0.000 0.218 67 A C 1.973 179.550 177.584 -0.011 0.000 1.154 67 A CA 1.305 53.336 52.037 -0.009 0.000 0.679 67 A CB -0.643 18.340 19.000 -0.028 0.000 0.795 67 A HN 0.968 nan 8.150 nan 0.000 0.458 68 L N -1.416 119.784 121.223 -0.038 0.000 2.093 68 L HA 0.118 4.458 4.340 0.000 0.000 0.208 68 L C 0.822 177.708 176.870 0.028 0.000 1.085 68 L CA 0.853 55.687 54.840 -0.010 0.000 0.755 68 L CB -1.300 40.740 42.059 -0.031 0.000 0.904 68 L HN 0.188 nan 8.230 nan 0.000 0.435 69 L N 1.671 122.919 121.223 0.042 0.000 2.514 69 L HA 0.140 4.480 4.340 0.000 0.000 0.280 69 L C -1.836 175.075 176.870 0.067 0.000 1.223 69 L CA -1.557 53.325 54.840 0.071 0.000 0.864 69 L CB -0.513 41.614 42.059 0.114 0.000 1.118 69 L HN -0.014 nan 8.230 nan 0.000 0.494 70 P HA -0.019 nan 4.420 nan 0.000 0.262 70 P C -0.817 176.521 177.300 0.063 0.000 1.199 70 P CA 0.025 63.160 63.100 0.058 0.000 0.763 70 P CB 0.261 31.992 31.700 0.051 0.000 0.790 71 E N 4.026 124.263 120.200 0.062 0.000 2.603 71 E HA -0.037 4.313 4.350 0.000 0.000 0.242 71 E C 0.694 177.328 176.600 0.057 0.000 1.083 71 E CA -0.049 56.389 56.400 0.064 0.000 0.950 71 E CB -0.245 29.492 29.700 0.062 0.000 0.952 71 E HN 0.469 nan 8.360 nan 0.000 0.498 72 I N 0.871 121.478 120.570 0.062 0.000 2.880 72 I HA -0.068 4.102 4.170 0.000 0.000 0.296 72 I C 0.675 176.818 176.117 0.044 0.000 1.220 72 I CA -0.351 60.982 61.300 0.055 0.000 1.435 72 I CB 0.428 38.467 38.000 0.065 0.000 1.339 72 I HN 0.337 nan 8.210 nan 0.000 0.583 73 E N 5.940 126.162 120.200 0.037 0.000 2.259 73 E HA 0.710 5.061 4.350 0.000 0.000 0.281 73 E C -0.674 175.940 176.600 0.024 0.000 1.027 73 E CA -0.712 55.704 56.400 0.028 0.000 0.838 73 E CB 1.649 31.363 29.700 0.023 0.000 1.066 73 E HN 0.929 nan 8.360 nan 0.000 0.401 74 A N 2.553 125.384 122.820 0.018 0.000 2.567 74 A HA 0.398 4.718 4.320 0.000 0.000 0.291 74 A C -0.879 176.707 177.584 0.003 0.000 1.048 74 A CA -0.768 51.276 52.037 0.012 0.000 0.661 74 A CB 0.826 19.837 19.000 0.019 0.000 1.288 74 A HN 0.334 nan 8.150 nan 0.000 0.424 75 V N 1.946 121.855 119.914 -0.008 0.000 2.843 75 V HA 0.051 4.171 4.120 0.000 0.000 0.305 75 V C 1.803 177.891 176.094 -0.010 0.000 1.065 75 V CA 0.984 63.275 62.300 -0.015 0.000 1.116 75 V CB 0.893 32.697 31.823 -0.032 0.000 0.968 75 V HN 1.129 nan 8.190 nan 0.000 0.487 76 E N 3.671 123.865 120.200 -0.009 0.000 1.927 76 E HA -0.242 4.108 4.350 0.000 0.000 0.221 76 E C 1.735 178.331 176.600 -0.007 0.000 0.965 76 E CA 1.817 58.213 56.400 -0.006 0.000 0.881 76 E CB -0.404 29.292 29.700 -0.007 0.000 0.810 76 E HN 0.915 nan 8.360 nan 0.000 0.569 77 G N 0.272 109.066 108.800 -0.011 0.000 3.155 77 G HA2 -0.076 3.884 3.960 0.000 0.000 0.213 77 G HA3 -0.076 3.884 3.960 0.000 0.000 0.213 77 G C 0.191 175.083 174.900 -0.014 0.000 1.196 77 G CA 0.115 45.209 45.100 -0.009 0.000 0.846 77 G HN 0.381 nan 8.290 nan 0.000 0.516 78 C N 2.281 121.567 119.300 -0.024 0.000 2.627 78 C HA 0.294 4.754 4.460 0.000 0.000 0.404 78 C C 0.332 175.311 174.990 -0.018 0.000 1.340 78 C CA -1.759 57.233 59.018 -0.044 0.000 1.758 78 C CB 1.251 28.954 27.740 -0.061 0.000 2.501 78 C HN 0.337 nan 8.230 nan 0.000 0.588 79 P HA -0.158 nan 4.420 nan 0.000 0.211 79 P C 1.569 178.899 177.300 0.049 0.000 1.179 79 P CA 3.012 66.137 63.100 0.041 0.000 0.910 79 P CB -0.365 31.400 31.700 0.108 0.000 0.785 80 V N -3.548 116.385 119.914 0.032 0.000 2.867 80 V HA -0.049 4.071 4.120 0.000 0.000 0.260 80 V C 0.860 176.986 176.094 0.052 0.000 1.099 80 V CA 1.075 63.415 62.300 0.067 0.000 1.122 80 V CB -2.020 29.829 31.823 0.043 0.000 0.708 80 V HN 0.131 nan 8.190 nan 0.000 0.490 81 S N 0.614 116.322 115.700 0.013 0.000 3.608 81 S HA -0.160 4.310 4.470 0.000 0.000 0.382 81 S C 0.478 175.087 174.600 0.015 0.000 0.945 81 S CA 0.675 58.884 58.200 0.015 0.000 1.256 81 S CB -1.876 61.346 63.200 0.037 0.000 0.913 81 S HN 0.927 nan 8.310 nan 0.000 0.518 82 S N 1.993 117.688 115.700 -0.009 0.000 2.564 82 S HA 0.244 4.714 4.470 0.000 0.000 0.278 82 S C -0.857 173.741 174.600 -0.004 0.000 1.333 82 S CA -1.175 57.021 58.200 -0.006 0.000 1.048 82 S CB 0.943 64.123 63.200 -0.033 0.000 0.900 82 S HN 0.231 nan 8.310 nan 0.000 0.505 83 P HA -0.076 nan 4.420 nan 0.000 0.210 83 P C 0.188 177.487 177.300 -0.002 0.000 1.189 83 P CA 1.009 64.113 63.100 0.007 0.000 0.920 83 P CB -0.009 31.698 31.700 0.013 0.000 0.782 84 N N -0.990 117.706 118.700 -0.005 0.000 2.508 84 N HA 0.036 4.777 4.740 0.000 0.000 0.285 84 N C 0.933 176.430 175.510 -0.022 0.000 1.144 84 N CA -0.344 52.700 53.050 -0.011 0.000 0.978 84 N CB 0.716 39.199 38.487 -0.007 0.000 1.180 84 N HN -0.225 nan 8.380 nan 0.000 0.484 85 V N 1.180 121.078 119.914 -0.026 0.000 2.490 85 V HA -0.228 3.892 4.120 0.000 0.000 0.250 85 V C 1.665 177.734 176.094 -0.042 0.000 1.061 85 V CA 1.757 64.034 62.300 -0.038 0.000 1.064 85 V CB -0.984 30.819 31.823 -0.033 0.000 0.670 85 V HN 0.645 nan 8.190 nan 0.000 0.461 86 E N -0.126 120.056 120.200 -0.029 0.000 2.333 86 E HA -0.114 4.236 4.350 0.000 0.000 0.198 86 E C 1.730 178.312 176.600 -0.030 0.000 1.007 86 E CA 0.988 57.372 56.400 -0.026 0.000 0.845 86 E CB -0.296 29.395 29.700 -0.016 0.000 0.766 86 E HN 0.556 nan 8.360 nan 0.000 0.507 87 M N 0.261 119.841 119.600 -0.033 0.000 2.475 87 M HA 0.224 4.704 4.480 0.000 0.000 0.261 87 M C -0.298 175.965 176.300 -0.062 0.000 1.177 87 M CA -0.030 55.252 55.300 -0.031 0.000 0.979 87 M CB 0.548 33.140 32.600 -0.013 0.000 1.482 87 M HN -0.058 nan 8.290 nan 0.000 0.484 88 I N 1.945 122.458 120.570 -0.095 0.000 2.325 88 I HA 0.242 4.412 4.170 0.000 0.000 0.291 88 I C -2.019 173.960 176.117 -0.230 0.000 1.019 88 I CA -1.927 59.270 61.300 -0.172 0.000 1.302 88 I CB 0.721 38.620 38.000 -0.169 0.000 1.401 88 I HN -0.128 nan 8.210 nan 0.000 0.485 89 P HA -0.002 nan 4.420 nan 0.000 0.268 89 P C 0.323 177.325 177.300 -0.498 0.000 1.204 89 P CA 0.009 62.855 63.100 -0.423 0.000 0.768 89 P CB 0.688 31.989 31.700 -0.666 0.000 0.842 90 D N 3.097 123.366 120.400 -0.218 0.000 2.133 90 D HA -0.213 4.428 4.640 0.000 0.000 0.192 90 D C 1.469 177.725 176.300 -0.073 0.000 1.001 90 D CA 1.513 55.452 54.000 -0.103 0.000 0.844 90 D CB -0.232 40.576 40.800 0.014 0.000 0.944 90 D HN 0.562 nan 8.370 nan 0.000 0.447 91 W N 0.696 122.015 121.300 0.032 0.000 2.342 91 W HA -0.031 4.629 4.660 0.000 0.000 0.297 91 W C 0.990 177.549 176.519 0.067 0.000 1.213 91 W CA 0.587 57.972 57.345 0.066 0.000 1.251 91 W CB -1.150 28.377 29.460 0.113 0.000 1.136 91 W HN 0.055 nan 8.180 nan 0.000 0.526 92 A N 2.347 124.791 122.820 -0.627 0.000 3.077 92 A HA 0.266 4.586 4.320 0.000 0.000 0.255 92 A C 0.224 177.648 177.584 -0.266 0.000 1.728 92 A CA 0.180 51.896 52.037 -0.534 0.000 1.383 92 A CB -1.075 17.264 19.000 -1.103 0.000 1.097 92 A HN 0.129 nan 8.150 nan 0.000 0.634 93 T N 1.584 116.079 114.554 -0.098 0.000 3.859 93 T HA 0.196 4.546 4.350 0.000 0.000 0.251 93 T C 0.278 174.949 174.700 -0.049 0.000 1.079 93 T CA 0.081 62.143 62.100 -0.065 0.000 1.151 93 T CB -0.722 68.138 68.868 -0.013 0.000 1.173 93 T HN 0.219 nan 8.240 nan 0.000 0.885 94 V N 5.064 124.933 119.914 -0.075 0.000 2.415 94 V HA 0.101 4.221 4.120 0.000 0.000 0.267 94 V C 1.679 177.750 176.094 -0.038 0.000 1.042 94 V CA -0.108 62.161 62.300 -0.051 0.000 1.000 94 V CB 0.223 32.007 31.823 -0.064 0.000 1.015 94 V HN 0.797 nan 8.190 nan 0.000 0.478 95 L N 3.105 124.314 121.223 -0.023 0.000 2.046 95 L HA -0.084 4.256 4.340 0.000 0.000 0.208 95 L C 1.581 178.440 176.870 -0.018 0.000 1.077 95 L CA 1.108 55.937 54.840 -0.018 0.000 0.747 95 L CB -0.237 41.816 42.059 -0.010 0.000 0.896 95 L HN 0.619 nan 8.230 nan 0.000 0.432 96 S N 0.407 116.097 115.700 -0.017 0.000 3.517 96 S HA 0.044 4.514 4.470 0.000 0.000 0.284 96 S C 1.016 175.604 174.600 -0.020 0.000 1.260 96 S CA -0.125 58.066 58.200 -0.016 0.000 0.975 96 S CB -0.309 62.883 63.200 -0.012 0.000 1.540 96 S HN 0.380 nan 8.310 nan 0.000 0.506 97 T N -0.017 114.525 114.554 -0.021 0.000 3.792 97 T HA 0.096 4.446 4.350 0.000 0.000 0.233 97 T C 0.119 174.809 174.700 -0.017 0.000 0.860 97 T CA -0.716 61.370 62.100 -0.024 0.000 0.915 97 T CB -0.737 68.115 68.868 -0.025 0.000 1.216 97 T HN 0.213 nan 8.240 nan 0.000 0.664 98 N N 1.870 120.562 118.700 -0.014 0.000 2.439 98 N HA 0.201 4.941 4.740 0.000 0.000 0.243 98 N C -0.465 175.041 175.510 -0.007 0.000 1.088 98 N CA -0.312 52.733 53.050 -0.009 0.000 0.940 98 N CB 1.360 39.843 38.487 -0.006 0.000 1.180 98 N HN 0.251 nan 8.380 nan 0.000 0.505 99 V N 4.826 124.737 119.914 -0.006 0.000 2.415 99 V HA 0.228 4.348 4.120 0.000 0.000 0.267 99 V C 0.924 177.020 176.094 0.003 0.000 1.042 99 V CA -0.174 62.125 62.300 -0.002 0.000 1.000 99 V CB -0.835 30.987 31.823 -0.002 0.000 1.015 99 V HN 0.464 nan 8.190 nan 0.000 0.478 100 I N 2.575 123.148 120.570 0.006 0.000 3.457 100 I HA 0.764 4.934 4.170 0.000 0.000 0.307 100 I C -0.431 175.695 176.117 0.016 0.000 1.138 100 I CA -1.489 59.817 61.300 0.010 0.000 0.974 100 I CB 2.112 40.118 38.000 0.009 0.000 1.324 100 I HN 0.179 nan 8.210 nan 0.000 0.485 101 R N 2.429 122.941 120.500 0.020 0.000 2.346 101 R HA 0.529 4.869 4.340 0.000 0.000 0.311 101 R C -1.177 175.141 176.300 0.030 0.000 0.983 101 R CA -0.568 55.548 56.100 0.027 0.000 0.880 101 R CB 1.467 31.784 30.300 0.029 0.000 1.100 101 R HN 0.763 nan 8.270 nan 0.000 0.453 102 K N 2.286 122.707 120.400 0.036 0.000 2.498 102 K HA 0.516 4.836 4.320 0.000 0.000 0.254 102 K C -2.844 173.787 176.600 0.052 0.000 0.933 102 K CA -1.926 54.384 56.287 0.038 0.000 0.806 102 K CB 2.714 35.232 32.500 0.030 0.000 1.301 102 K HN 0.180 nan 8.250 nan 0.000 0.432 103 P HA -0.056 nan 4.420 nan 0.000 0.270 103 P C -0.420 176.927 177.300 0.078 0.000 1.227 103 P CA 0.003 63.148 63.100 0.075 0.000 0.788 103 P CB 0.147 31.898 31.700 0.086 0.000 0.926 104 T N 3.686 118.296 114.554 0.093 0.000 2.758 104 T HA 0.108 4.458 4.350 0.000 0.000 0.281 104 T C -1.692 173.075 174.700 0.111 0.000 0.963 104 T CA -0.458 61.714 62.100 0.121 0.000 1.201 104 T CB -1.048 67.906 68.868 0.143 0.000 0.906 104 T HN 0.409 nan 8.240 nan 0.000 0.528 105 P HA 0.288 nan 4.420 nan 0.000 0.276 105 P C -0.989 176.387 177.300 0.127 0.000 1.235 105 P CA -0.341 62.815 63.100 0.094 0.000 0.772 105 P CB 0.758 32.506 31.700 0.080 0.000 0.871 106 V N 4.469 124.436 119.914 0.090 0.000 2.443 106 V HA 0.242 4.362 4.120 0.000 0.000 0.293 106 V C 0.138 176.276 176.094 0.074 0.000 1.021 106 V CA -0.695 61.671 62.300 0.110 0.000 0.848 106 V CB 2.179 34.041 31.823 0.065 0.000 0.998 106 V HN 0.283 nan 8.190 nan 0.000 0.424 107 V N 3.538 123.501 119.914 0.081 0.000 2.417 107 V HA 0.446 4.566 4.120 0.000 0.000 0.291 107 V C -0.495 175.659 176.094 0.100 0.000 1.024 107 V CA -0.729 61.603 62.300 0.053 0.000 0.861 107 V CB 2.002 33.826 31.823 0.002 0.000 0.985 107 V HN 0.799 nan 8.190 nan 0.000 0.436 108 D N 4.778 125.245 120.400 0.111 0.000 2.365 108 D HA 0.156 4.796 4.640 0.000 0.000 0.237 108 D C -0.072 176.300 176.300 0.121 0.000 1.190 108 D CA -0.258 53.862 54.000 0.200 0.000 0.867 108 D CB 1.717 42.637 40.800 0.201 0.000 1.050 108 D HN 0.249 nan 8.370 nan 0.000 0.491 109 L N 5.756 127.031 121.223 0.087 0.000 2.485 109 L HA 0.192 4.533 4.340 0.000 0.000 0.279 109 L C -2.209 174.668 176.870 0.012 0.000 1.124 109 L CA -0.990 53.862 54.840 0.020 0.000 0.888 109 L CB 0.311 42.364 42.059 -0.011 0.000 1.217 109 L HN 0.063 nan 8.230 nan 0.000 0.464 110 P HA 0.047 nan 4.420 nan 0.000 0.271 110 P C -0.279 177.019 177.300 -0.003 0.000 1.218 110 P CA -0.560 62.550 63.100 0.017 0.000 0.780 110 P CB 1.329 33.039 31.700 0.018 0.000 0.901 111 L N 2.160 123.381 121.223 -0.003 0.000 2.453 111 L HA 0.304 4.644 4.340 0.000 0.000 0.272 111 L C 1.282 178.148 176.870 -0.008 0.000 1.182 111 L CA 1.065 55.898 54.840 -0.012 0.000 0.858 111 L CB -0.549 41.506 42.059 -0.006 0.000 1.120 111 L HN 0.828 nan 8.230 nan 0.000 0.474 112 G N 3.392 112.183 108.800 -0.015 0.000 2.147 112 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 112 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 112 G C -0.013 174.885 174.900 -0.004 0.000 1.005 112 G CA 0.184 45.278 45.100 -0.010 0.000 0.713 112 G HN 0.697 nan 8.290 nan 0.000 0.515 113 V N 1.029 120.938 119.914 -0.009 0.000 2.637 113 V HA 0.530 4.650 4.120 0.000 0.000 0.296 113 V C 1.030 177.128 176.094 0.006 0.000 1.046 113 V CA 0.525 62.824 62.300 -0.002 0.000 1.066 113 V CB 1.101 32.921 31.823 -0.006 0.000 0.968 113 V HN 0.617 nan 8.190 nan 0.000 0.483 114 S N 5.371 121.080 115.700 0.014 0.000 2.525 114 S HA 0.038 4.508 4.470 0.000 0.000 0.285 114 S C 1.116 175.739 174.600 0.040 0.000 1.283 114 S CA 0.438 58.656 58.200 0.031 0.000 1.072 114 S CB 0.874 64.087 63.200 0.021 0.000 0.867 114 S HN 0.981 nan 8.310 nan 0.000 0.492 115 E N 2.891 123.139 120.200 0.080 0.000 2.086 115 E HA -0.293 4.057 4.350 0.000 0.000 0.200 115 E C 0.703 177.339 176.600 0.059 0.000 1.012 115 E CA 2.083 58.541 56.400 0.097 0.000 0.812 115 E CB -0.071 29.747 29.700 0.197 0.000 0.743 115 E HN 0.732 nan 8.360 nan 0.000 0.453 116 D N -0.461 119.965 120.400 0.044 0.000 2.123 116 D HA -0.158 4.482 4.640 0.000 0.000 0.196 116 D C 1.982 178.288 176.300 0.010 0.000 0.992 116 D CA 1.247 55.263 54.000 0.027 0.000 0.833 116 D CB -0.105 40.704 40.800 0.015 0.000 0.954 116 D HN 0.168 nan 8.370 nan 0.000 0.455 117 R N 0.193 120.693 120.500 0.001 0.000 2.189 117 R HA -0.014 4.326 4.340 0.000 0.000 0.223 117 R C 2.065 178.356 176.300 -0.016 0.000 1.092 117 R CA 0.304 56.393 56.100 -0.019 0.000 0.989 117 R CB -0.127 30.163 30.300 -0.017 0.000 0.876 117 R HN 0.131 nan 8.270 nan 0.000 0.457 118 V N 0.677 120.594 119.914 0.005 0.000 2.244 118 V HA -0.227 3.893 4.120 0.000 0.000 0.244 118 V C 2.370 178.477 176.094 0.022 0.000 1.042 118 V CA 2.086 64.390 62.300 0.007 0.000 1.006 118 V CB -0.442 31.392 31.823 0.019 0.000 0.641 118 V HN 0.251 nan 8.190 nan 0.000 0.446 119 V N -1.859 118.085 119.914 0.051 0.000 2.426 119 V HA 0.647 4.767 4.120 0.000 0.000 0.242 119 V C 0.991 177.185 176.094 0.166 0.000 1.036 119 V CA 1.151 63.513 62.300 0.104 0.000 1.044 119 V CB -0.640 31.237 31.823 0.090 0.000 0.688 119 V HN 0.872 nan 8.190 nan 0.000 0.462 120 G N -1.266 107.591 108.800 0.095 0.000 2.369 120 G HA2 0.633 4.593 3.960 0.000 0.000 0.295 120 G HA3 0.633 4.593 3.960 0.000 0.000 0.295 120 G C -0.892 174.061 174.900 0.088 0.000 1.298 120 G CA -0.113 44.981 45.100 -0.009 0.000 0.940 120 G HN 1.542 nan 8.290 nan 0.000 0.536 121 A N -1.590 121.237 122.820 0.012 0.000 2.529 121 A HA 0.956 5.276 4.320 0.000 0.000 0.296 121 A C -1.901 175.744 177.584 0.102 0.000 1.205 121 A CA -0.196 51.882 52.037 0.069 0.000 0.671 121 A CB 1.685 20.685 19.000 0.000 0.000 1.301 121 A HN 2.188 nan 8.150 nan 0.000 0.450 122 L N 1.257 122.523 121.223 0.073 0.000 2.485 122 L HA 0.459 4.799 4.340 0.000 0.000 0.260 122 L C -0.786 176.103 176.870 0.031 0.000 0.998 122 L CA -0.131 54.751 54.840 0.070 0.000 0.883 122 L CB 1.160 43.263 42.059 0.074 0.000 1.196 122 L HN 0.792 nan 8.230 nan 0.000 0.443 123 D N 2.592 123.002 120.400 0.016 0.000 2.472 123 D HA -0.001 4.639 4.640 0.000 0.000 0.237 123 D C 1.587 177.895 176.300 0.014 0.000 1.141 123 D CA 0.466 54.470 54.000 0.008 0.000 0.875 123 D CB 0.902 41.702 40.800 0.000 0.000 1.192 123 D HN 0.547 nan 8.370 nan 0.000 0.450 124 I N 0.790 121.367 120.570 0.010 0.000 2.163 124 I HA -0.150 4.020 4.170 0.000 0.000 0.240 124 I C 1.477 177.601 176.117 0.012 0.000 1.081 124 I CA 0.698 62.005 61.300 0.011 0.000 1.353 124 I CB -0.399 37.605 38.000 0.007 0.000 1.054 124 I HN 0.291 nan 8.210 nan 0.000 0.407 125 E N 1.394 121.600 120.200 0.009 0.000 2.077 125 E HA -0.236 4.114 4.350 0.000 0.000 0.193 125 E C 2.295 178.904 176.600 0.014 0.000 0.989 125 E CA 1.393 57.799 56.400 0.010 0.000 0.800 125 E CB -0.494 29.209 29.700 0.007 0.000 0.746 125 E HN 0.568 nan 8.360 nan 0.000 0.452 126 R N 0.630 121.140 120.500 0.016 0.000 2.092 126 R HA -0.053 4.287 4.340 0.000 0.000 0.231 126 R C 2.222 178.540 176.300 0.031 0.000 1.119 126 R CA 1.187 57.300 56.100 0.022 0.000 0.970 126 R CB -0.113 30.200 30.300 0.022 0.000 0.864 126 R HN 0.144 nan 8.270 nan 0.000 0.440 127 A N 1.932 124.770 122.820 0.030 0.000 1.858 127 A HA -0.158 4.162 4.320 0.000 0.000 0.216 127 A C 2.134 179.736 177.584 0.029 0.000 1.190 127 A CA 1.656 53.713 52.037 0.034 0.000 0.617 127 A CB -0.764 18.254 19.000 0.029 0.000 0.827 127 A HN 0.578 nan 8.150 nan 0.000 0.443 128 I N -3.253 117.330 120.570 0.022 0.000 3.083 128 I HA -0.033 4.137 4.170 0.000 0.000 0.273 128 I C 1.047 177.175 176.117 0.020 0.000 1.297 128 I CA 1.677 62.988 61.300 0.019 0.000 1.452 128 I CB -0.074 37.934 38.000 0.014 0.000 1.078 128 I HN 0.091 nan 8.210 nan 0.000 0.484 129 S N -0.131 115.582 115.700 0.023 0.000 2.666 129 S HA 0.303 4.773 4.470 0.000 0.000 0.239 129 S C 1.108 175.725 174.600 0.029 0.000 1.031 129 S CA -0.426 57.788 58.200 0.023 0.000 1.015 129 S CB 0.444 63.655 63.200 0.019 0.000 0.981 129 S HN 0.358 nan 8.310 nan 0.000 0.547 130 K N 0.054 120.476 120.400 0.037 0.000 2.645 130 K HA 0.322 4.642 4.320 0.000 0.000 0.203 130 K C 1.105 177.740 176.600 0.059 0.000 1.653 130 K CA 0.858 57.174 56.287 0.049 0.000 1.138 130 K CB 0.636 33.171 32.500 0.059 0.000 1.515 130 K HN 0.315 nan 8.250 nan 0.000 0.592 131 G N 2.310 111.143 108.800 0.054 0.000 2.523 131 G HA2 -0.404 3.556 3.960 0.000 0.000 0.271 131 G HA3 -0.404 3.556 3.960 0.000 0.000 0.271 131 G C 0.824 175.772 174.900 0.079 0.000 1.146 131 G CA 0.602 45.736 45.100 0.057 0.000 0.961 131 G HN 0.255 nan 8.290 nan 0.000 0.549 132 E N 0.598 120.855 120.200 0.095 0.000 2.204 132 E HA -0.138 4.212 4.350 0.000 0.000 0.195 132 E C 2.141 178.870 176.600 0.216 0.000 0.990 132 E CA 1.382 57.863 56.400 0.135 0.000 0.821 132 E CB -0.149 29.645 29.700 0.157 0.000 0.750 132 E HN 0.373 nan 8.360 nan 0.000 0.477 133 K N -0.102 120.412 120.400 0.191 0.000 2.519 133 K HA -0.087 4.233 4.320 0.000 0.000 0.196 133 K C 1.535 178.248 176.600 0.188 0.000 1.041 133 K CA 0.807 57.221 56.287 0.213 0.000 0.954 133 K CB -0.124 32.456 32.500 0.134 0.000 0.774 133 K HN 0.142 nan 8.250 nan 0.000 0.480 134 A N 0.890 123.800 122.820 0.151 0.000 2.235 134 A HA -0.017 4.303 4.320 0.000 0.000 0.208 134 A C 0.498 178.155 177.584 0.120 0.000 1.172 134 A CA -0.339 51.763 52.037 0.108 0.000 0.786 134 A CB -0.489 18.556 19.000 0.075 0.000 0.804 134 A HN 0.210 nan 8.150 nan 0.000 0.479 135 F N 2.035 121.970 119.950 -0.025 0.000 2.538 135 F HA 0.251 4.778 4.527 0.000 0.000 0.371 135 F C 0.097 175.835 175.800 -0.102 0.000 1.087 135 F CA -0.842 57.067 58.000 -0.151 0.000 1.250 135 F CB 0.554 39.295 39.000 -0.431 0.000 1.110 135 F HN 0.120 nan 8.300 nan 0.000 0.570 136 E N 7.732 127.446 120.200 -0.811 0.000 2.259 136 E HA 0.182 4.532 4.350 0.000 0.000 0.281 136 E C -2.320 173.654 176.600 -1.044 0.000 1.027 136 E CA -2.289 53.707 56.400 -0.675 0.000 0.838 136 E CB 0.550 30.018 29.700 -0.386 0.000 1.066 136 E HN 0.337 nan 8.360 nan 0.000 0.401 137 P HA 0.039 nan 4.420 nan 0.000 0.259 137 P C 0.379 177.533 177.300 -0.243 0.000 1.635 137 P CA -0.003 62.901 63.100 -0.328 0.000 1.199 137 P CB -0.146 31.503 31.700 -0.084 0.000 1.850 138 G N 2.186 110.813 108.800 -0.288 0.000 2.716 138 G HA2 0.053 4.013 3.960 0.000 0.000 0.251 138 G HA3 0.053 4.013 3.960 0.000 0.000 0.251 138 G C 1.175 176.049 174.900 -0.044 0.000 1.224 138 G CA -0.662 44.364 45.100 -0.124 0.000 0.891 138 G HN 0.283 nan 8.290 nan 0.000 0.561 139 L N -0.430 120.770 121.223 -0.037 0.000 1.971 139 L HA -0.162 4.178 4.340 0.000 0.000 0.215 139 L C 2.898 179.730 176.870 -0.063 0.000 1.072 139 L CA 0.842 55.656 54.840 -0.044 0.000 0.758 139 L CB -0.560 41.471 42.059 -0.047 0.000 0.889 139 L HN 0.329 nan 8.230 nan 0.000 0.433 140 L N -0.107 121.073 121.223 -0.071 0.000 2.131 140 L HA -0.130 4.210 4.340 0.000 0.000 0.210 140 L C 2.709 179.610 176.870 0.051 0.000 1.092 140 L CA 1.803 56.555 54.840 -0.147 0.000 0.759 140 L CB -1.175 40.819 42.059 -0.109 0.000 0.903 140 L HN 0.190 nan 8.230 nan 0.000 0.435 141 A N -0.643 122.288 122.820 0.186 0.000 2.019 141 A HA -0.140 4.180 4.320 0.000 0.000 0.219 141 A C 2.109 179.793 177.584 0.167 0.000 1.164 141 A CA 1.234 53.460 52.037 0.316 0.000 0.644 141 A CB -0.356 18.802 19.000 0.263 0.000 0.805 141 A HN 0.415 nan 8.150 nan 0.000 0.449 142 R N -1.310 119.233 120.500 0.072 0.000 2.552 142 R HA 0.409 4.749 4.340 0.000 0.000 0.314 142 R C 0.493 176.800 176.300 0.012 0.000 1.041 142 R CA 0.525 56.650 56.100 0.042 0.000 1.076 142 R CB 0.397 30.707 30.300 0.016 0.000 1.290 142 R HN 0.358 nan 8.270 nan 0.000 0.563 143 A N 0.366 123.176 122.820 -0.017 0.000 2.624 143 A HA 0.101 4.421 4.320 0.000 0.000 0.287 143 A C -0.111 177.456 177.584 -0.028 0.000 1.087 143 A CA -0.479 51.511 52.037 -0.078 0.000 0.964 143 A CB 0.074 18.924 19.000 -0.250 0.000 1.231 143 A HN 0.172 nan 8.150 nan 0.000 0.551 144 N N 1.374 120.126 118.700 0.088 0.000 2.508 144 N HA 0.206 4.946 4.740 0.000 0.000 0.264 144 N C 0.486 176.097 175.510 0.169 0.000 1.216 144 N CA 0.314 53.480 53.050 0.194 0.000 0.943 144 N CB 0.034 38.655 38.487 0.223 0.000 1.113 144 N HN 0.312 nan 8.380 nan 0.000 0.447 145 R N -0.127 120.487 120.500 0.191 0.000 3.531 145 R HA -0.163 4.177 4.340 0.000 0.000 0.280 145 R C 0.220 176.618 176.300 0.163 0.000 1.130 145 R CA 0.790 56.977 56.100 0.146 0.000 0.757 145 R CB -2.167 28.201 30.300 0.113 0.000 1.218 145 R HN 0.746 nan 8.270 nan 0.000 0.454 146 G N -1.222 107.696 108.800 0.197 0.000 2.871 146 G HA2 0.572 4.532 3.960 0.000 0.000 0.282 146 G HA3 0.572 4.532 3.960 0.000 0.000 0.282 146 G C -1.733 173.328 174.900 0.270 0.000 1.212 146 G CA -0.713 44.546 45.100 0.264 0.000 0.812 146 G HN 0.043 nan 8.290 nan 0.000 0.547 147 Y N -0.879 119.503 120.300 0.136 0.000 2.429 147 Y HA 0.696 5.246 4.550 0.000 0.000 0.342 147 Y C -0.406 175.574 175.900 0.132 0.000 1.004 147 Y CA -0.848 57.350 58.100 0.163 0.000 1.075 147 Y CB 2.281 40.820 38.460 0.131 0.000 1.214 147 Y HN 0.388 nan 8.280 nan 0.000 0.455 148 L N 4.519 125.916 121.223 0.290 0.000 2.318 148 L HA 0.395 4.735 4.340 0.000 0.000 0.277 148 L C -1.611 175.398 176.870 0.232 0.000 1.008 148 L CA -0.797 54.143 54.840 0.167 0.000 0.846 148 L CB 0.311 42.381 42.059 0.019 0.000 1.220 148 L HN 0.581 nan 8.230 nan 0.000 0.423 149 Y N 6.193 126.557 120.300 0.106 0.000 2.556 149 Y HA 0.478 5.028 4.550 0.000 0.000 0.352 149 Y C -0.191 175.748 175.900 0.065 0.000 1.006 149 Y CA -0.469 57.686 58.100 0.092 0.000 1.277 149 Y CB 0.196 38.700 38.460 0.073 0.000 1.136 149 Y HN 0.508 nan 8.280 nan 0.000 0.523 150 I N 6.523 126.878 120.570 -0.357 0.000 2.416 150 I HA 0.020 4.190 4.170 0.000 0.000 0.288 150 I C 1.105 176.841 176.117 -0.635 0.000 1.051 150 I CA -0.028 61.077 61.300 -0.326 0.000 1.375 150 I CB 0.984 38.902 38.000 -0.137 0.000 1.407 150 I HN 0.668 nan 8.210 nan 0.000 0.516 151 D N 5.425 125.576 120.400 -0.415 0.000 2.095 151 D HA -0.146 4.494 4.640 0.000 0.000 0.192 151 D C 0.228 176.404 176.300 -0.207 0.000 0.990 151 D CA 1.858 55.679 54.000 -0.297 0.000 0.836 151 D CB 0.378 41.141 40.800 -0.061 0.000 0.979 151 D HN 0.574 nan 8.370 nan 0.000 0.447 152 E N -0.986 119.144 120.200 -0.116 0.000 2.265 152 E HA 0.195 4.545 4.350 0.000 0.000 0.262 152 E C -0.307 176.264 176.600 -0.049 0.000 0.889 152 E CA -0.411 55.949 56.400 -0.068 0.000 0.789 152 E CB 1.755 31.441 29.700 -0.025 0.000 1.221 152 E HN 0.262 nan 8.360 nan 0.000 0.414 153 C N 4.592 123.866 119.300 -0.044 0.000 2.446 153 C HA -0.078 4.382 4.460 0.000 0.000 0.279 153 C C 1.976 176.978 174.990 0.020 0.000 1.366 153 C CA 0.823 59.847 59.018 0.009 0.000 1.763 153 C CB -0.886 26.871 27.740 0.029 0.000 1.929 153 C HN 0.795 nan 8.230 nan 0.000 0.509 154 N N 1.381 120.086 118.700 0.008 0.000 2.048 154 N HA -0.147 4.593 4.740 0.000 0.000 0.193 154 N C 0.954 176.471 175.510 0.012 0.000 1.061 154 N CA 0.909 53.971 53.050 0.020 0.000 0.849 154 N CB -1.003 37.498 38.487 0.024 0.000 1.044 154 N HN 0.444 nan 8.380 nan 0.000 0.429 155 L N 1.192 122.418 121.223 0.005 0.000 2.376 155 L HA 0.357 4.697 4.340 0.000 0.000 0.250 155 L C -0.719 176.146 176.870 -0.009 0.000 1.335 155 L CA 0.042 54.883 54.840 0.001 0.000 1.214 155 L CB -1.038 41.023 42.059 0.003 0.000 1.395 155 L HN 0.352 nan 8.230 nan 0.000 0.424 156 L N 0.795 122.010 121.223 -0.014 0.000 2.710 156 L HA 0.413 4.753 4.340 0.000 0.000 0.260 156 L C -0.639 176.197 176.870 -0.057 0.000 0.993 156 L CA -0.510 54.308 54.840 -0.036 0.000 0.877 156 L CB 1.895 43.931 42.059 -0.038 0.000 1.461 156 L HN 0.303 nan 8.230 nan 0.000 0.413 157 E N 1.299 121.430 120.200 -0.115 0.000 2.414 157 E HA 0.000 4.350 4.350 0.000 0.000 0.263 157 E C -0.237 176.243 176.600 -0.201 0.000 1.000 157 E CA 0.315 56.606 56.400 -0.182 0.000 0.914 157 E CB 0.712 30.172 29.700 -0.399 0.000 0.948 157 E HN 0.588 nan 8.360 nan 0.000 0.444 158 D N 1.529 121.879 120.400 -0.082 0.000 2.092 158 D HA -0.229 4.411 4.640 0.000 0.000 0.193 158 D C 1.682 177.961 176.300 -0.035 0.000 0.994 158 D CA 1.950 55.937 54.000 -0.022 0.000 0.828 158 D CB -0.228 40.596 40.800 0.041 0.000 0.963 158 D HN 0.670 nan 8.370 nan 0.000 0.450 159 H N -0.140 118.934 119.070 0.007 0.000 2.457 159 H HA -0.052 4.504 4.556 0.000 0.000 0.297 159 H C 1.720 177.047 175.328 -0.001 0.000 1.092 159 H CA 0.867 56.915 56.048 -0.000 0.000 1.309 159 H CB -0.220 29.541 29.762 -0.001 0.000 1.382 159 H HN 0.114 nan 8.280 nan 0.000 0.535 160 I N 0.924 121.240 120.570 -0.422 0.000 2.202 160 I HA -0.183 3.987 4.170 0.000 0.000 0.242 160 I C 2.337 178.402 176.117 -0.087 0.000 1.091 160 I CA 0.807 61.974 61.300 -0.222 0.000 1.368 160 I CB -0.811 37.032 38.000 -0.261 0.000 1.058 160 I HN 0.302 nan 8.210 nan 0.000 0.410 161 V N 1.501 121.367 119.914 -0.080 0.000 2.287 161 V HA -0.320 3.800 4.120 0.000 0.000 0.248 161 V C 2.393 178.440 176.094 -0.080 0.000 1.053 161 V CA 2.315 64.591 62.300 -0.041 0.000 1.027 161 V CB -0.883 30.950 31.823 0.016 0.000 0.646 161 V HN 0.394 nan 8.190 nan 0.000 0.447 162 D N 0.170 120.538 120.400 -0.054 0.000 2.103 162 D HA -0.247 4.393 4.640 0.000 0.000 0.190 162 D C 2.141 178.408 176.300 -0.054 0.000 0.997 162 D CA 2.161 56.128 54.000 -0.056 0.000 0.833 162 D CB -0.278 40.518 40.800 -0.006 0.000 0.961 162 D HN 0.349 nan 8.370 nan 0.000 0.447 163 L N -0.173 121.044 121.223 -0.011 0.000 1.971 163 L HA -0.197 4.143 4.340 0.000 0.000 0.215 163 L C 2.543 179.410 176.870 -0.006 0.000 1.072 163 L CA 1.432 56.275 54.840 0.004 0.000 0.758 163 L CB -0.373 41.713 42.059 0.044 0.000 0.889 163 L HN 0.224 nan 8.230 nan 0.000 0.433 164 L N -0.664 120.560 121.223 0.001 0.000 2.042 164 L HA -0.293 4.047 4.340 0.000 0.000 0.210 164 L C 2.589 179.429 176.870 -0.049 0.000 1.076 164 L CA 1.439 56.302 54.840 0.038 0.000 0.749 164 L CB -0.636 41.451 42.059 0.047 0.000 0.893 164 L HN 0.370 nan 8.230 nan 0.000 0.432 165 L N -0.561 120.569 121.223 -0.155 0.000 1.989 165 L HA -0.285 4.055 4.340 0.000 0.000 0.211 165 L C 2.473 179.216 176.870 -0.211 0.000 1.071 165 L CA 1.680 56.357 54.840 -0.271 0.000 0.749 165 L CB -0.618 41.211 42.059 -0.383 0.000 0.890 165 L HN 0.402 nan 8.230 nan 0.000 0.431 166 D N -0.313 119.997 120.400 -0.150 0.000 2.123 166 D HA -0.135 4.505 4.640 0.000 0.000 0.200 166 D C 2.203 178.427 176.300 -0.126 0.000 0.976 166 D CA 1.169 55.093 54.000 -0.125 0.000 0.831 166 D CB 0.348 41.095 40.800 -0.087 0.000 0.974 166 D HN 0.091 nan 8.370 nan 0.000 0.469 167 V N 1.714 121.572 119.914 -0.093 0.000 2.324 167 V HA -0.282 3.838 4.120 0.000 0.000 0.250 167 V C 2.712 178.661 176.094 -0.241 0.000 1.060 167 V CA 2.013 64.268 62.300 -0.075 0.000 1.042 167 V CB -0.838 31.029 31.823 0.075 0.000 0.650 167 V HN 0.257 nan 8.190 nan 0.000 0.450 168 A N -1.040 121.542 122.820 -0.396 0.000 1.930 168 A HA -0.219 4.101 4.320 0.000 0.000 0.217 168 A C 2.225 179.569 177.584 -0.401 0.000 1.175 168 A CA 1.731 53.350 52.037 -0.696 0.000 0.627 168 A CB -0.420 18.195 19.000 -0.641 0.000 0.815 168 A HN 0.548 nan 8.150 nan 0.000 0.443 169 Q N 0.961 120.601 119.800 -0.266 0.000 1.916 169 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 169 Q C 2.439 178.348 176.000 -0.152 0.000 0.983 169 Q CA 2.666 58.357 55.803 -0.187 0.000 0.846 169 Q CB -0.559 28.087 28.738 -0.153 0.000 0.909 169 Q HN 0.660 nan 8.270 nan 0.000 0.427 170 S N -0.901 114.722 115.700 -0.127 0.000 2.363 170 S HA -0.000 4.470 4.470 0.000 0.000 0.218 170 S C 1.422 175.963 174.600 -0.097 0.000 1.035 170 S CA 1.446 59.589 58.200 -0.094 0.000 1.043 170 S CB -0.683 62.472 63.200 -0.076 0.000 0.986 170 S HN 0.818 nan 8.310 nan 0.000 0.423 171 G N 0.562 109.297 108.800 -0.109 0.000 2.188 171 G HA2 -0.010 3.950 3.960 0.000 0.000 0.112 171 G HA3 -0.010 3.950 3.960 0.000 0.000 0.112 171 G C -0.450 174.427 174.900 -0.038 0.000 1.048 171 G CA -0.011 45.035 45.100 -0.089 0.000 0.720 171 G HN 0.745 nan 8.290 nan 0.000 0.487 172 E N 0.017 120.187 120.200 -0.050 0.000 2.274 172 E HA 0.383 4.733 4.350 0.000 0.000 0.269 172 E C -0.617 175.919 176.600 -0.107 0.000 0.891 172 E CA -0.922 55.434 56.400 -0.072 0.000 0.784 172 E CB 0.867 30.528 29.700 -0.066 0.000 1.225 172 E HN 0.130 nan 8.360 nan 0.000 0.412 173 N N 4.092 122.646 118.700 -0.244 0.000 2.739 173 N HA 0.091 4.831 4.740 0.000 0.000 0.266 173 N C -1.012 174.346 175.510 -0.253 0.000 1.168 173 N CA -0.215 52.684 53.050 -0.251 0.000 1.055 173 N CB 0.438 38.660 38.487 -0.440 0.000 1.393 173 N HN 0.152 nan 8.380 nan 0.000 0.514 174 V N 3.351 123.186 119.914 -0.131 0.000 2.450 174 V HA 0.004 4.124 4.120 0.000 0.000 0.281 174 V C 0.548 176.589 176.094 -0.089 0.000 1.019 174 V CA 0.015 62.248 62.300 -0.111 0.000 1.062 174 V CB 0.841 32.623 31.823 -0.068 0.000 0.979 174 V HN 0.369 nan 8.190 nan 0.000 0.477 175 V N 4.445 124.280 119.914 -0.131 0.000 2.727 175 V HA 0.219 4.339 4.120 0.000 0.000 0.336 175 V C 0.569 176.601 176.094 -0.104 0.000 1.228 175 V CA -0.376 61.867 62.300 -0.094 0.000 1.270 175 V CB 0.024 31.775 31.823 -0.121 0.000 1.486 175 V HN 0.919 nan 8.190 nan 0.000 0.638 176 E N 2.180 122.332 120.200 -0.079 0.000 1.999 176 E HA 0.303 4.653 4.350 0.000 0.000 0.296 176 E C 0.324 176.899 176.600 -0.042 0.000 1.187 176 E CA 0.004 56.365 56.400 -0.066 0.000 1.229 176 E CB 0.406 30.073 29.700 -0.055 0.000 1.131 176 E HN 0.567 nan 8.360 nan 0.000 0.478 177 R N 0.523 121.002 120.500 -0.035 0.000 3.212 177 R HA 0.269 4.609 4.340 0.000 0.000 0.240 177 R C 0.357 176.650 176.300 -0.012 0.000 1.470 177 R CA -0.875 55.215 56.100 -0.017 0.000 1.041 177 R CB 1.018 31.316 30.300 -0.003 0.000 1.494 177 R HN 0.173 nan 8.270 nan 0.000 0.502 178 D N -0.784 119.614 120.400 -0.003 0.000 4.597 178 D HA -0.268 4.372 4.640 0.000 0.000 0.241 178 D C 0.760 177.058 176.300 -0.003 0.000 0.587 178 D CA 2.420 56.421 54.000 0.001 0.000 1.574 178 D CB -0.955 39.852 40.800 0.012 0.000 0.966 178 D HN 0.759 nan 8.370 nan 0.000 0.383 179 G N 0.211 109.008 108.800 -0.006 0.000 4.417 179 G HA2 0.451 4.411 3.960 0.000 0.000 0.221 179 G HA3 0.451 4.411 3.960 0.000 0.000 0.221 179 G C -0.230 174.663 174.900 -0.011 0.000 1.003 179 G CA -0.150 44.946 45.100 -0.007 0.000 0.832 179 G HN 0.270 nan 8.290 nan 0.000 0.356 180 L N 0.335 121.545 121.223 -0.022 0.000 2.466 180 L HA 0.525 4.865 4.340 0.000 0.000 0.258 180 L C 0.039 176.874 176.870 -0.058 0.000 0.973 180 L CA -0.977 53.844 54.840 -0.033 0.000 0.826 180 L CB 2.417 44.458 42.059 -0.031 0.000 1.372 180 L HN 0.024 nan 8.230 nan 0.000 0.409 181 S N 2.940 118.607 115.700 -0.056 0.000 4.183 181 S HA 0.278 4.748 4.470 0.000 0.000 0.195 181 S C 0.193 174.726 174.600 -0.113 0.000 1.421 181 S CA -0.640 57.518 58.200 -0.070 0.000 0.920 181 S CB -0.802 62.371 63.200 -0.045 0.000 1.525 181 S HN 0.241 nan 8.310 nan 0.000 0.447 182 I N 5.521 125.978 120.570 -0.190 0.000 2.556 182 I HA 0.321 4.491 4.170 0.000 0.000 0.284 182 I C 0.792 176.705 176.117 -0.339 0.000 1.114 182 I CA 0.343 61.425 61.300 -0.362 0.000 1.418 182 I CB -0.022 37.590 38.000 -0.647 0.000 1.394 182 I HN 0.623 nan 8.210 nan 0.000 0.552 183 R N 5.088 125.428 120.500 -0.266 0.000 2.716 183 R HA 0.750 5.090 4.340 0.000 0.000 0.271 183 R C -1.762 174.585 176.300 0.078 0.000 1.028 183 R CA -0.900 55.107 56.100 -0.155 0.000 0.883 183 R CB 2.476 32.721 30.300 -0.092 0.000 1.250 183 R HN 0.775 nan 8.270 nan 0.000 0.465 184 H N -2.749 116.353 119.070 0.053 0.000 3.057 184 H HA 0.411 4.967 4.556 0.000 0.000 0.308 184 H C -3.264 172.152 175.328 0.145 0.000 1.276 184 H CA -1.512 54.644 56.048 0.180 0.000 1.325 184 H CB 1.113 31.127 29.762 0.421 0.000 1.963 184 H HN 0.459 nan 8.280 nan 0.000 0.524 185 P HA 0.329 nan 4.420 nan 0.000 0.267 185 P C -0.664 176.770 177.300 0.223 0.000 1.201 185 P CA 0.635 63.828 63.100 0.154 0.000 0.775 185 P CB 0.588 32.379 31.700 0.153 0.000 0.854 186 A N 2.194 125.111 122.820 0.162 0.000 3.307 186 A HA 0.354 4.674 4.320 0.000 0.000 0.289 186 A C -0.311 177.413 177.584 0.233 0.000 1.138 186 A CA -0.408 51.810 52.037 0.302 0.000 0.860 186 A CB 0.062 19.268 19.000 0.342 0.000 1.318 186 A HN 0.352 nan 8.150 nan 0.000 0.551 187 R N 1.564 122.170 120.500 0.177 0.000 2.296 187 R HA 0.638 4.978 4.340 0.000 0.000 0.327 187 R C -0.895 175.475 176.300 0.115 0.000 1.137 187 R CA -0.173 55.948 56.100 0.035 0.000 1.020 187 R CB -0.578 29.742 30.300 0.032 0.000 1.110 187 R HN 0.654 nan 8.270 nan 0.000 0.499 188 F N 0.324 120.249 119.950 -0.041 0.000 2.626 188 F HA 0.578 5.105 4.527 0.000 0.000 0.311 188 F C -1.193 174.514 175.800 -0.155 0.000 1.088 188 F CA -1.575 56.376 58.000 -0.081 0.000 0.949 188 F CB 1.076 40.062 39.000 -0.023 0.000 1.322 188 F HN -0.129 nan 8.300 nan 0.000 0.461 189 V N 3.359 123.194 119.914 -0.132 0.000 2.389 189 V HA 0.194 4.314 4.120 0.000 0.000 0.264 189 V C -0.180 175.919 176.094 0.009 0.000 1.049 189 V CA -0.383 61.746 62.300 -0.285 0.000 0.932 189 V CB 0.846 32.189 31.823 -0.801 0.000 1.011 189 V HN 0.700 nan 8.190 nan 0.000 0.475 190 L N 7.559 128.790 121.223 0.013 0.000 2.363 190 L HA 0.272 4.612 4.340 0.000 0.000 0.286 190 L C 0.236 177.187 176.870 0.135 0.000 1.106 190 L CA 0.580 55.513 54.840 0.154 0.000 0.859 190 L CB 0.877 42.971 42.059 0.059 0.000 1.223 190 L HN 0.478 nan 8.230 nan 0.000 0.446 191 V N 5.541 125.566 119.914 0.185 0.000 2.223 191 V HA 0.261 4.381 4.120 0.000 0.000 0.249 191 V C 1.250 177.385 176.094 0.068 0.000 1.233 191 V CA -0.154 62.252 62.300 0.177 0.000 1.131 191 V CB -0.011 32.004 31.823 0.321 0.000 1.298 191 V HN 0.871 nan 8.190 nan 0.000 0.498 192 G N 2.731 111.579 108.800 0.079 0.000 2.716 192 G HA2 0.254 4.214 3.960 0.000 0.000 0.296 192 G HA3 0.254 4.214 3.960 0.000 0.000 0.296 192 G C 0.411 175.223 174.900 -0.146 0.000 0.811 192 G CA 0.067 45.188 45.100 0.035 0.000 1.758 192 G HN 0.617 nan 8.290 nan 0.000 0.512 193 S N 1.407 116.976 115.700 -0.218 0.000 2.614 193 S HA 0.836 5.306 4.470 0.000 0.000 0.265 193 S C 0.588 175.095 174.600 -0.154 0.000 1.303 193 S CA 0.438 58.523 58.200 -0.193 0.000 1.000 193 S CB 1.170 64.223 63.200 -0.245 0.000 0.935 193 S HN 1.427 nan 8.310 nan 0.000 0.551 194 G N 1.806 110.568 108.800 -0.064 0.000 2.328 194 G HA2 0.316 4.276 3.960 0.000 0.000 0.295 194 G HA3 0.316 4.276 3.960 0.000 0.000 0.295 194 G C -1.419 173.538 174.900 0.094 0.000 1.413 194 G CA -0.696 44.402 45.100 -0.003 0.000 0.817 194 G HN 0.980 nan 8.290 nan 0.000 0.546 195 N N 0.152 118.905 118.700 0.089 0.000 2.354 195 N HA 0.418 5.158 4.740 0.000 0.000 0.246 195 N C -1.673 173.913 175.510 0.126 0.000 1.285 195 N CA -1.022 52.081 53.050 0.089 0.000 0.925 195 N CB 0.474 38.984 38.487 0.039 0.000 1.174 195 N HN 0.151 nan 8.380 nan 0.000 0.478 196 P HA -0.137 nan 4.420 nan 0.000 0.216 196 P C -0.265 176.805 177.300 -0.384 0.000 1.154 196 P CA 1.795 64.751 63.100 -0.239 0.000 0.865 196 P CB 0.137 31.728 31.700 -0.182 0.000 0.789 197 E N -3.043 117.061 120.200 -0.158 0.000 2.401 197 E HA 0.087 4.437 4.350 0.000 0.000 0.283 197 E C -0.556 176.017 176.600 -0.045 0.000 1.053 197 E CA -0.183 56.150 56.400 -0.111 0.000 0.842 197 E CB 1.032 30.637 29.700 -0.157 0.000 1.222 197 E HN -0.124 nan 8.360 nan 0.000 0.429 198 E N 0.892 121.082 120.200 -0.016 0.000 2.414 198 E HA 0.310 4.660 4.350 0.000 0.000 0.208 198 E C 0.165 176.762 176.600 -0.004 0.000 0.820 198 E CA 0.653 57.050 56.400 -0.005 0.000 1.143 198 E CB 0.679 30.384 29.700 0.009 0.000 1.150 198 E HN 0.560 nan 8.360 nan 0.000 0.540 199 G N 1.369 110.169 108.800 -0.001 0.000 3.373 199 G HA2 -0.019 3.941 3.960 0.000 0.000 0.235 199 G HA3 -0.019 3.941 3.960 0.000 0.000 0.235 199 G C -0.790 174.116 174.900 0.011 0.000 3.905 199 G CA -0.254 44.847 45.100 0.002 0.000 0.462 199 G HN 0.133 nan 8.290 nan 0.000 0.298 200 D N 0.017 120.425 120.400 0.013 0.000 2.733 200 D HA -0.167 4.473 4.640 0.000 0.000 0.232 200 D C 0.923 177.245 176.300 0.037 0.000 1.161 200 D CA 0.903 54.918 54.000 0.025 0.000 0.653 200 D CB -0.407 40.404 40.800 0.020 0.000 1.052 200 D HN 0.535 nan 8.370 nan 0.000 0.424 201 L N 1.267 122.514 121.223 0.041 0.000 2.500 201 L HA -0.009 4.332 4.340 0.000 0.000 0.272 201 L C 1.345 178.254 176.870 0.066 0.000 1.149 201 L CA -0.156 54.713 54.840 0.048 0.000 0.897 201 L CB 0.406 42.493 42.059 0.046 0.000 1.178 201 L HN 0.175 nan 8.230 nan 0.000 0.473 202 R N 2.483 123.018 120.500 0.059 0.000 2.800 202 R HA -0.212 4.128 4.340 0.000 0.000 0.246 202 R C -2.313 174.039 176.300 0.087 0.000 0.855 202 R CA 0.021 56.160 56.100 0.066 0.000 0.631 202 R CB -1.682 28.657 30.300 0.064 0.000 1.386 202 R HN 0.450 nan 8.270 nan 0.000 0.519 203 P HA -0.183 nan 4.420 nan 0.000 0.217 203 P C 1.166 178.530 177.300 0.106 0.000 1.148 203 P CA 1.389 64.548 63.100 0.098 0.000 0.828 203 P CB 0.159 31.903 31.700 0.073 0.000 0.783 204 Q N -0.885 118.962 119.800 0.078 0.000 2.096 204 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 204 Q C 2.103 178.142 176.000 0.065 0.000 0.982 204 Q CA 1.383 57.223 55.803 0.062 0.000 0.850 204 Q CB -1.064 27.698 28.738 0.039 0.000 0.901 204 Q HN 0.290 nan 8.270 nan 0.000 0.422 205 L N -0.663 120.607 121.223 0.078 0.000 2.131 205 L HA -0.067 4.273 4.340 0.000 0.000 0.206 205 L C 2.058 179.040 176.870 0.187 0.000 1.087 205 L CA 0.564 55.440 54.840 0.060 0.000 0.767 205 L CB -0.401 41.702 42.059 0.073 0.000 0.917 205 L HN 0.235 nan 8.230 nan 0.000 0.441 206 L N -0.313 121.088 121.223 0.297 0.000 2.079 206 L HA -0.257 4.083 4.340 0.000 0.000 0.210 206 L C 2.399 179.515 176.870 0.410 0.000 1.081 206 L CA 1.295 56.386 54.840 0.419 0.000 0.752 206 L CB -0.659 41.561 42.059 0.270 0.000 0.896 206 L HN 0.375 nan 8.230 nan 0.000 0.433 207 D N 0.583 121.161 120.400 0.298 0.000 2.117 207 D HA -0.180 4.460 4.640 0.000 0.000 0.197 207 D C 2.229 178.664 176.300 0.224 0.000 0.987 207 D CA 1.151 55.334 54.000 0.305 0.000 0.829 207 D CB 0.138 41.037 40.800 0.166 0.000 0.961 207 D HN 0.256 nan 8.370 nan 0.000 0.460 208 R N -0.818 119.720 120.500 0.064 0.000 2.200 208 R HA -0.074 4.266 4.340 0.000 0.000 0.234 208 R C 0.835 177.027 176.300 -0.181 0.000 1.127 208 R CA 0.134 56.186 56.100 -0.079 0.000 0.989 208 R CB -0.240 29.954 30.300 -0.177 0.000 0.869 208 R HN 0.137 nan 8.270 nan 0.000 0.459 209 F N -0.452 119.338 119.950 -0.266 0.000 2.545 209 F HA -0.000 4.527 4.527 0.000 0.000 0.348 209 F C 1.916 177.477 175.800 -0.398 0.000 1.163 209 F CA 0.379 58.118 58.000 -0.435 0.000 1.331 209 F CB 0.486 39.076 39.000 -0.684 0.000 1.138 209 F HN -0.016 nan 8.300 nan 0.000 0.602 210 G N 2.279 111.069 108.800 -0.018 0.000 2.670 210 G HA2 0.147 4.107 3.960 0.000 0.000 0.215 210 G HA3 0.147 4.107 3.960 0.000 0.000 0.215 210 G C 0.034 175.044 174.900 0.184 0.000 1.359 210 G CA -0.042 45.099 45.100 0.068 0.000 0.897 210 G HN 0.378 nan 8.290 nan 0.000 0.552 211 L N 0.266 121.557 121.223 0.114 0.000 2.322 211 L HA 0.610 4.950 4.340 0.000 0.000 0.269 211 L C -0.491 176.422 176.870 0.071 0.000 1.012 211 L CA -0.772 54.156 54.840 0.145 0.000 0.815 211 L CB 2.420 44.529 42.059 0.084 0.000 1.295 211 L HN 0.409 nan 8.230 nan 0.000 0.438 212 S N -0.383 115.364 115.700 0.078 0.000 2.575 212 S HA 0.482 4.952 4.470 0.000 0.000 0.278 212 S C -0.792 173.801 174.600 -0.011 0.000 1.139 212 S CA -0.856 57.272 58.200 -0.120 0.000 0.954 212 S CB 1.570 64.632 63.200 -0.230 0.000 1.054 212 S HN 0.194 nan 8.310 nan 0.000 0.483 213 V N 2.608 122.498 119.914 -0.040 0.000 2.434 213 V HA 0.115 4.235 4.120 0.000 0.000 0.281 213 V C 0.836 177.077 176.094 0.245 0.000 1.005 213 V CA 0.119 62.476 62.300 0.094 0.000 1.089 213 V CB -0.365 31.509 31.823 0.086 0.000 0.978 213 V HN 0.970 nan 8.190 nan 0.000 0.474 214 E N 4.452 124.763 120.200 0.185 0.000 2.493 214 E HA -0.010 4.341 4.350 0.000 0.000 0.255 214 E C 0.552 177.239 176.600 0.144 0.000 0.999 214 E CA 0.479 56.986 56.400 0.178 0.000 0.934 214 E CB 1.248 31.008 29.700 0.100 0.000 0.940 214 E HN 0.410 nan 8.360 nan 0.000 0.473 215 V N 6.040 126.022 119.914 0.114 0.000 2.649 215 V HA -0.111 4.009 4.120 0.000 0.000 0.248 215 V C 1.752 177.850 176.094 0.007 0.000 1.054 215 V CA 1.294 63.617 62.300 0.038 0.000 1.073 215 V CB -0.283 31.493 31.823 -0.079 0.000 0.699 215 V HN 0.820 nan 8.190 nan 0.000 0.463 216 L N 0.400 121.621 121.223 -0.004 0.000 2.127 216 L HA -0.080 4.260 4.340 0.000 0.000 0.211 216 L C 1.274 178.149 176.870 0.009 0.000 1.089 216 L CA 0.945 55.782 54.840 -0.006 0.000 0.757 216 L CB -0.583 41.470 42.059 -0.009 0.000 0.899 216 L HN 0.264 nan 8.230 nan 0.000 0.434 217 S N 0.300 116.014 115.700 0.023 0.000 2.455 217 S HA 0.252 4.722 4.470 0.000 0.000 0.278 217 S C -2.019 172.598 174.600 0.029 0.000 1.216 217 S CA -1.023 57.192 58.200 0.026 0.000 1.055 217 S CB 0.718 63.937 63.200 0.032 0.000 0.939 217 S HN -0.015 nan 8.310 nan 0.000 0.494 218 P HA 0.278 nan 4.420 nan 0.000 0.269 218 P C -0.099 177.220 177.300 0.033 0.000 1.215 218 P CA -0.177 62.938 63.100 0.025 0.000 0.780 218 P CB 0.591 32.303 31.700 0.020 0.000 0.898 219 R N 0.909 121.431 120.500 0.036 0.000 2.855 219 R HA 0.300 4.640 4.340 0.000 0.000 0.266 219 R C -0.340 175.987 176.300 0.044 0.000 1.034 219 R CA -0.931 55.195 56.100 0.044 0.000 0.944 219 R CB 1.343 31.675 30.300 0.052 0.000 1.219 219 R HN 0.547 nan 8.270 nan 0.000 0.474 220 D N 0.034 120.466 120.400 0.052 0.000 2.384 220 D HA 0.041 4.681 4.640 0.000 0.000 0.244 220 D C 0.382 176.713 176.300 0.052 0.000 1.251 220 D CA -0.223 53.809 54.000 0.053 0.000 0.961 220 D CB 1.197 42.037 40.800 0.066 0.000 1.116 220 D HN 0.148 nan 8.370 nan 0.000 0.484 221 V N 0.087 120.029 119.914 0.045 0.000 3.570 221 V HA -0.072 4.048 4.120 0.000 0.000 0.257 221 V C 1.958 178.074 176.094 0.036 0.000 1.272 221 V CA 0.309 62.631 62.300 0.038 0.000 1.079 221 V CB -0.294 31.545 31.823 0.027 0.000 0.829 221 V HN 0.401 nan 8.190 nan 0.000 0.454 222 E N 1.027 121.253 120.200 0.043 0.000 2.130 222 E HA -0.193 4.158 4.350 0.000 0.000 0.196 222 E C 2.205 178.822 176.600 0.028 0.000 0.998 222 E CA 1.939 58.359 56.400 0.035 0.000 0.806 222 E CB -0.784 28.945 29.700 0.048 0.000 0.738 222 E HN 0.512 nan 8.360 nan 0.000 0.459 223 T N 1.052 115.651 114.554 0.074 0.000 2.822 223 T HA -0.165 4.185 4.350 0.000 0.000 0.270 223 T C 1.633 176.342 174.700 0.016 0.000 1.064 223 T CA 0.985 63.144 62.100 0.098 0.000 1.131 223 T CB -0.056 68.926 68.868 0.190 0.000 0.858 223 T HN 0.092 nan 8.240 nan 0.000 0.483 224 R N 0.675 121.184 120.500 0.014 0.000 2.082 224 R HA -0.054 4.286 4.340 0.000 0.000 0.234 224 R C 2.560 178.840 176.300 -0.034 0.000 1.136 224 R CA 1.104 57.202 56.100 -0.004 0.000 0.935 224 R CB -1.354 28.948 30.300 0.004 0.000 0.842 224 R HN 0.343 nan 8.270 nan 0.000 0.430 225 V N 1.464 121.355 119.914 -0.038 0.000 2.332 225 V HA -0.247 3.873 4.120 0.000 0.000 0.248 225 V C 2.460 178.499 176.094 -0.093 0.000 1.055 225 V CA 2.116 64.385 62.300 -0.051 0.000 1.038 225 V CB -0.581 31.220 31.823 -0.037 0.000 0.651 225 V HN 0.307 nan 8.190 nan 0.000 0.450 226 E N 0.739 120.849 120.200 -0.150 0.000 2.033 226 E HA -0.212 4.138 4.350 0.000 0.000 0.199 226 E C 2.058 178.494 176.600 -0.274 0.000 1.011 226 E CA 2.188 58.410 56.400 -0.295 0.000 0.815 226 E CB -0.553 28.797 29.700 -0.583 0.000 0.755 226 E HN 0.313 nan 8.360 nan 0.000 0.451 227 V N 0.922 120.707 119.914 -0.214 0.000 2.287 227 V HA -0.284 3.836 4.120 0.000 0.000 0.248 227 V C 2.487 178.526 176.094 -0.091 0.000 1.053 227 V CA 2.072 64.293 62.300 -0.132 0.000 1.027 227 V CB -0.559 31.230 31.823 -0.057 0.000 0.646 227 V HN 0.344 nan 8.190 nan 0.000 0.447 228 I N -0.194 120.332 120.570 -0.075 0.000 2.208 228 I HA -0.275 3.895 4.170 0.000 0.000 0.245 228 I C 2.746 178.828 176.117 -0.059 0.000 1.097 228 I CA 1.742 63.008 61.300 -0.056 0.000 1.363 228 I CB -0.441 37.531 38.000 -0.046 0.000 1.051 228 I HN 0.255 nan 8.210 nan 0.000 0.413 229 R N 1.679 122.137 120.500 -0.070 0.000 2.081 229 R HA -0.109 4.231 4.340 0.000 0.000 0.235 229 R C 2.209 178.465 176.300 -0.073 0.000 1.131 229 R CA 1.595 57.654 56.100 -0.067 0.000 0.960 229 R CB -0.432 29.839 30.300 -0.048 0.000 0.856 229 R HN 0.264 nan 8.270 nan 0.000 0.436 230 R N -0.497 119.971 120.500 -0.053 0.000 2.189 230 R HA -0.031 4.309 4.340 0.000 0.000 0.218 230 R C 2.132 178.438 176.300 0.010 0.000 1.074 230 R CA 1.122 57.214 56.100 -0.014 0.000 0.991 230 R CB -0.225 30.046 30.300 -0.049 0.000 0.883 230 R HN 0.061 nan 8.270 nan 0.000 0.457 231 R N 1.586 122.084 120.500 -0.003 0.000 2.062 231 R HA -0.110 4.230 4.340 0.000 0.000 0.229 231 R C 1.853 178.164 176.300 0.019 0.000 1.128 231 R CA 1.851 57.970 56.100 0.032 0.000 0.960 231 R CB -0.652 29.641 30.300 -0.012 0.000 0.855 231 R HN 0.211 nan 8.270 nan 0.000 0.432 232 D N -0.670 119.710 120.400 -0.034 0.000 2.077 232 D HA -0.106 4.534 4.640 0.000 0.000 0.193 232 D C -0.191 176.060 176.300 -0.081 0.000 0.989 232 D CA 1.606 55.570 54.000 -0.060 0.000 0.831 232 D CB -0.136 40.616 40.800 -0.079 0.000 0.979 232 D HN 0.234 nan 8.370 nan 0.000 0.449 233 T N 1.019 115.468 114.554 -0.175 0.000 4.219 233 T HA 0.052 4.402 4.350 0.000 0.000 0.263 233 T C -0.217 174.406 174.700 -0.129 0.000 1.217 233 T CA -0.088 61.816 62.100 -0.327 0.000 1.145 233 T CB 0.010 68.359 68.868 -0.865 0.000 1.298 233 T HN 0.296 nan 8.240 nan 0.000 0.999 234 Y N 0.771 120.990 120.300 -0.136 0.000 3.194 234 Y HA 0.118 4.668 4.550 0.000 0.000 0.205 234 Y C -0.765 175.116 175.900 -0.031 0.000 1.058 234 Y CA -0.523 57.554 58.100 -0.038 0.000 1.568 234 Y CB -0.005 38.444 38.460 -0.019 0.000 1.421 234 Y HN 0.242 nan 8.280 nan 0.000 0.394 235 D N 3.212 123.571 120.400 -0.068 0.000 2.349 235 D HA 0.425 5.066 4.640 0.000 0.000 0.266 235 D C 0.971 177.226 176.300 -0.076 0.000 1.293 235 D CA 1.445 55.342 54.000 -0.172 0.000 0.926 235 D CB 0.519 41.225 40.800 -0.155 0.000 1.090 235 D HN 0.573 nan 8.370 nan 0.000 0.502 236 A N 3.069 125.853 122.820 -0.061 0.000 2.996 236 A HA -0.251 4.070 4.320 0.000 0.000 0.257 236 A C 0.367 177.953 177.584 0.002 0.000 1.394 236 A CA 0.601 52.623 52.037 -0.026 0.000 0.820 236 A CB -2.148 16.831 19.000 -0.035 0.000 1.054 236 A HN 0.603 nan 8.150 nan 0.000 0.619 237 D N -0.282 120.143 120.400 0.042 0.000 2.493 237 D HA 0.385 5.025 4.640 0.000 0.000 0.240 237 D C -1.425 174.909 176.300 0.057 0.000 1.142 237 D CA -0.649 53.387 54.000 0.059 0.000 0.872 237 D CB 0.590 41.481 40.800 0.152 0.000 1.173 237 D HN 0.231 nan 8.370 nan 0.000 0.467 238 P HA 0.032 nan 4.420 nan 0.000 0.277 238 P C -0.756 176.579 177.300 0.058 0.000 1.617 238 P CA 0.148 63.271 63.100 0.039 0.000 0.829 238 P CB -0.289 31.427 31.700 0.026 0.000 1.774 239 K N -1.060 119.386 120.400 0.077 0.000 3.096 239 K HA -0.272 4.048 4.320 0.000 0.000 0.266 239 K C 0.401 177.054 176.600 0.088 0.000 1.043 239 K CA 0.395 56.730 56.287 0.080 0.000 0.758 239 K CB -1.209 31.323 32.500 0.052 0.000 1.260 239 K HN 0.305 nan 8.250 nan 0.000 0.481 240 A N 0.011 122.915 122.820 0.141 0.000 2.121 240 A HA 0.261 4.581 4.320 0.000 0.000 0.215 240 A C 1.158 178.876 177.584 0.224 0.000 1.861 240 A CA 0.178 52.318 52.037 0.171 0.000 0.850 240 A CB -0.430 18.711 19.000 0.235 0.000 1.346 240 A HN 0.218 nan 8.150 nan 0.000 0.597 241 F N 1.235 121.209 119.950 0.041 0.000 2.269 241 F HA -0.018 4.509 4.527 0.000 0.000 0.301 241 F C 2.038 177.913 175.800 0.125 0.000 1.082 241 F CA 0.641 58.701 58.000 0.100 0.000 1.360 241 F CB -0.577 38.527 39.000 0.173 0.000 1.041 241 F HN 0.089 nan 8.300 nan 0.000 0.512 242 L N -0.455 120.927 121.223 0.264 0.000 1.989 242 L HA -0.231 4.109 4.340 0.000 0.000 0.211 242 L C 2.338 179.273 176.870 0.109 0.000 1.071 242 L CA 1.657 56.603 54.840 0.176 0.000 0.749 242 L CB -0.706 41.453 42.059 0.166 0.000 0.890 242 L HN 0.127 nan 8.230 nan 0.000 0.431 243 E N -0.151 120.086 120.200 0.062 0.000 2.006 243 E HA -0.268 4.082 4.350 0.000 0.000 0.192 243 E C 1.892 178.453 176.600 -0.065 0.000 0.993 243 E CA 1.145 57.549 56.400 0.005 0.000 0.808 243 E CB -0.184 29.511 29.700 -0.009 0.000 0.764 243 E HN 0.353 nan 8.360 nan 0.000 0.449 244 E N 0.923 121.015 120.200 -0.180 0.000 2.132 244 E HA -0.261 4.089 4.350 0.000 0.000 0.218 244 E C 1.626 177.969 176.600 -0.429 0.000 1.058 244 E CA 2.303 58.454 56.400 -0.415 0.000 0.882 244 E CB -0.759 28.508 29.700 -0.723 0.000 0.774 244 E HN 0.427 nan 8.360 nan 0.000 0.467 245 W N -0.167 121.060 121.300 -0.121 0.000 2.518 245 W HA 0.146 4.806 4.660 0.000 0.000 0.273 245 W C 2.466 178.947 176.519 -0.064 0.000 1.247 245 W CA 0.025 57.308 57.345 -0.102 0.000 1.288 245 W CB -0.083 29.304 29.460 -0.122 0.000 1.107 245 W HN -0.011 nan 8.180 nan 0.000 0.586 246 R N 0.357 120.937 120.500 0.133 0.000 2.140 246 R HA -0.194 4.146 4.340 0.000 0.000 0.250 246 R C -0.658 175.680 176.300 0.062 0.000 1.150 246 R CA 1.717 57.868 56.100 0.084 0.000 0.966 246 R CB -2.225 28.109 30.300 0.056 0.000 0.869 246 R HN 0.172 nan 8.270 nan 0.000 0.445 247 P HA -0.121 nan 4.420 nan 0.000 0.215 247 P C 0.942 178.272 177.300 0.049 0.000 1.157 247 P CA 1.489 64.605 63.100 0.027 0.000 0.868 247 P CB -0.010 31.688 31.700 -0.003 0.000 0.788 248 K N -0.550 119.898 120.400 0.079 0.000 2.097 248 K HA -0.145 4.175 4.320 0.000 0.000 0.206 248 K C 1.703 178.353 176.600 0.083 0.000 1.049 248 K CA 1.525 57.873 56.287 0.102 0.000 0.933 248 K CB -1.024 31.588 32.500 0.187 0.000 0.717 248 K HN 0.142 nan 8.250 nan 0.000 0.442 249 D N 0.127 120.578 120.400 0.086 0.000 2.104 249 D HA -0.163 4.478 4.640 0.000 0.000 0.194 249 D C 1.763 178.092 176.300 0.048 0.000 0.994 249 D CA 1.204 55.238 54.000 0.057 0.000 0.830 249 D CB -0.094 40.740 40.800 0.057 0.000 0.959 249 D HN 0.087 nan 8.370 nan 0.000 0.452 250 M N 0.800 120.429 119.600 0.048 0.000 2.175 250 M HA -0.095 4.385 4.480 0.000 0.000 0.264 250 M C 1.467 177.790 176.300 0.038 0.000 1.063 250 M CA 1.077 56.401 55.300 0.040 0.000 1.119 250 M CB -0.782 31.839 32.600 0.035 0.000 1.377 250 M HN -0.005 nan 8.290 nan 0.000 0.415 251 D N 0.745 121.170 120.400 0.041 0.000 2.092 251 D HA -0.128 4.512 4.640 0.000 0.000 0.193 251 D C 2.151 178.475 176.300 0.041 0.000 0.994 251 D CA 1.316 55.339 54.000 0.039 0.000 0.828 251 D CB -0.280 40.546 40.800 0.043 0.000 0.963 251 D HN 0.373 nan 8.370 nan 0.000 0.450 252 I N 0.870 121.467 120.570 0.046 0.000 2.163 252 I HA -0.244 3.926 4.170 0.000 0.000 0.243 252 I C 2.692 178.835 176.117 0.042 0.000 1.085 252 I CA 0.829 62.157 61.300 0.046 0.000 1.347 252 I CB -0.321 37.706 38.000 0.045 0.000 1.044 252 I HN -0.047 nan 8.210 nan 0.000 0.408 253 R N 1.737 122.262 120.500 0.041 0.000 2.105 253 R HA -0.246 4.094 4.340 0.000 0.000 0.239 253 R C 1.925 178.246 176.300 0.035 0.000 1.135 253 R CA 2.075 58.199 56.100 0.040 0.000 0.967 253 R CB -0.989 29.335 30.300 0.041 0.000 0.861 253 R HN 0.524 nan 8.270 nan 0.000 0.442 254 N N 0.082 118.802 118.700 0.033 0.000 2.043 254 N HA -0.203 4.537 4.740 0.000 0.000 0.193 254 N C 1.493 177.019 175.510 0.027 0.000 1.037 254 N CA 1.432 54.499 53.050 0.028 0.000 0.851 254 N CB -0.052 38.450 38.487 0.026 0.000 1.027 254 N HN 0.309 nan 8.380 nan 0.000 0.422 255 Q N 0.674 120.491 119.800 0.029 0.000 2.170 255 Q HA -0.031 4.309 4.340 0.000 0.000 0.203 255 Q C 2.340 178.356 176.000 0.026 0.000 0.976 255 Q CA 0.651 56.469 55.803 0.026 0.000 0.858 255 Q CB -0.230 28.524 28.738 0.027 0.000 0.907 255 Q HN 0.596 nan 8.270 nan 0.000 0.433 256 I N 0.620 121.208 120.570 0.030 0.000 2.335 256 I HA -0.299 3.871 4.170 0.000 0.000 0.251 256 I C 2.190 178.323 176.117 0.026 0.000 1.129 256 I CA 0.892 62.210 61.300 0.031 0.000 1.402 256 I CB -0.326 37.697 38.000 0.038 0.000 1.069 256 I HN 0.158 nan 8.210 nan 0.000 0.424 257 L N 0.193 121.431 121.223 0.025 0.000 2.017 257 L HA -0.210 4.130 4.340 0.000 0.000 0.208 257 L C 2.510 179.392 176.870 0.020 0.000 1.073 257 L CA 1.540 56.393 54.840 0.022 0.000 0.745 257 L CB -0.702 41.370 42.059 0.022 0.000 0.894 257 L HN 0.235 nan 8.230 nan 0.000 0.432 258 E N 0.203 120.415 120.200 0.020 0.000 2.118 258 E HA -0.230 4.120 4.350 0.000 0.000 0.195 258 E C 2.285 178.897 176.600 0.020 0.000 0.992 258 E CA 1.095 57.507 56.400 0.020 0.000 0.804 258 E CB -0.131 29.581 29.700 0.021 0.000 0.741 258 E HN 0.507 nan 8.360 nan 0.000 0.458 259 A N 1.584 124.416 122.820 0.021 0.000 1.883 259 A HA -0.215 4.105 4.320 0.000 0.000 0.217 259 A C 2.079 179.674 177.584 0.018 0.000 1.186 259 A CA 1.409 53.458 52.037 0.020 0.000 0.624 259 A CB -0.413 18.598 19.000 0.019 0.000 0.822 259 A HN 0.096 nan 8.150 nan 0.000 0.444 260 R N -0.924 119.586 120.500 0.017 0.000 2.092 260 R HA -0.090 4.250 4.340 0.000 0.000 0.231 260 R C 2.160 178.467 176.300 0.013 0.000 1.119 260 R CA 1.110 57.218 56.100 0.013 0.000 0.970 260 R CB -0.240 30.068 30.300 0.013 0.000 0.864 260 R HN 0.484 nan 8.270 nan 0.000 0.440 261 E N 1.032 121.240 120.200 0.014 0.000 2.110 261 E HA -0.158 4.192 4.350 0.000 0.000 0.193 261 E C 1.588 178.197 176.600 0.014 0.000 0.988 261 E CA 1.301 57.709 56.400 0.014 0.000 0.804 261 E CB 0.131 29.839 29.700 0.014 0.000 0.745 261 E HN 0.282 nan 8.360 nan 0.000 0.458 262 R N -0.068 120.442 120.500 0.017 0.000 2.317 262 R HA 0.148 4.488 4.340 0.000 0.000 0.208 262 R C 2.363 178.674 176.300 0.018 0.000 0.914 262 R CA -0.195 55.916 56.100 0.018 0.000 1.060 262 R CB 0.049 30.363 30.300 0.023 0.000 1.015 262 R HN 0.143 nan 8.270 nan 0.000 0.498 263 L N 2.494 123.726 121.223 0.016 0.000 1.970 263 L HA -0.090 4.250 4.340 0.000 0.000 0.212 263 L C -0.802 176.075 176.870 0.012 0.000 1.071 263 L CA 1.643 56.492 54.840 0.014 0.000 0.751 263 L CB -0.511 41.554 42.059 0.010 0.000 0.889 263 L HN 0.080 nan 8.230 nan 0.000 0.432 264 P HA 0.069 nan 4.420 nan 0.000 0.255 264 P C -0.768 176.538 177.300 0.011 0.000 1.427 264 P CA 0.441 63.547 63.100 0.009 0.000 0.863 264 P CB 0.122 31.826 31.700 0.006 0.000 1.444 265 K N -0.873 119.536 120.400 0.014 0.000 2.466 265 K HA 0.641 4.961 4.320 0.000 0.000 0.260 265 K C -1.182 175.429 176.600 0.018 0.000 1.011 265 K CA -1.043 55.252 56.287 0.015 0.000 0.871 265 K CB 2.725 35.233 32.500 0.013 0.000 1.404 265 K HN -0.364 nan 8.250 nan 0.000 0.450 266 V N 2.246 122.171 119.914 0.018 0.000 2.488 266 V HA 0.110 4.230 4.120 0.000 0.000 0.293 266 V C 0.361 176.465 176.094 0.016 0.000 1.027 266 V CA -0.575 61.737 62.300 0.021 0.000 0.862 266 V CB 1.205 33.044 31.823 0.027 0.000 1.008 266 V HN 0.807 nan 8.190 nan 0.000 0.428 267 E N 3.388 123.597 120.200 0.014 0.000 2.017 267 E HA -0.057 4.293 4.350 0.000 0.000 0.193 267 E C 1.019 177.619 176.600 0.000 0.000 0.997 267 E CA 1.513 57.917 56.400 0.007 0.000 0.804 267 E CB 0.177 29.880 29.700 0.006 0.000 0.757 267 E HN 0.742 nan 8.360 nan 0.000 0.448 268 A N 1.802 124.620 122.820 -0.003 0.000 2.511 268 A HA 0.226 4.546 4.320 0.000 0.000 0.340 268 A C -1.835 175.749 177.584 -0.001 0.000 1.396 268 A CA -1.387 50.641 52.037 -0.015 0.000 0.887 268 A CB 0.440 19.419 19.000 -0.034 0.000 1.145 268 A HN -0.013 nan 8.150 nan 0.000 0.497 269 P HA -0.128 nan 4.420 nan 0.000 0.214 269 P C 0.242 177.594 177.300 0.087 0.000 1.162 269 P CA 1.013 64.146 63.100 0.056 0.000 0.879 269 P CB 0.066 31.799 31.700 0.054 0.000 0.786 270 N N 0.076 118.765 118.700 -0.017 0.000 2.906 270 N HA 0.059 4.799 4.740 0.000 0.000 0.282 270 N C 0.474 175.712 175.510 -0.453 0.000 1.293 270 N CA 0.507 53.392 53.050 -0.276 0.000 1.059 270 N CB -0.168 38.148 38.487 -0.285 0.000 1.388 270 N HN 0.277 nan 8.380 nan 0.000 0.533 271 T N -1.997 112.449 114.554 -0.180 0.000 3.646 271 T HA 0.121 4.471 4.350 0.000 0.000 0.213 271 T C 1.658 176.376 174.700 0.030 0.000 0.860 271 T CA 0.429 62.455 62.100 -0.124 0.000 1.045 271 T CB -0.512 68.296 68.868 -0.101 0.000 1.057 271 T HN 0.138 nan 8.240 nan 0.000 0.340 272 A N 1.459 124.300 122.820 0.035 0.000 1.892 272 A HA -0.012 4.308 4.320 0.000 0.000 0.218 272 A C 2.218 179.862 177.584 0.100 0.000 1.188 272 A CA 1.833 53.901 52.037 0.051 0.000 0.631 272 A CB -1.248 17.773 19.000 0.035 0.000 0.822 272 A HN 0.482 nan 8.150 nan 0.000 0.447 273 L N -2.150 119.165 121.223 0.153 0.000 2.012 273 L HA -0.236 4.104 4.340 0.000 0.000 0.210 273 L C 2.673 179.630 176.870 0.145 0.000 1.073 273 L CA 1.646 56.570 54.840 0.140 0.000 0.748 273 L CB -0.858 41.289 42.059 0.148 0.000 0.891 273 L HN 0.448 nan 8.230 nan 0.000 0.431 274 Y N 0.446 120.742 120.300 -0.007 0.000 2.070 274 Y HA -0.272 4.278 4.550 0.000 0.000 0.279 274 Y C 2.619 178.514 175.900 -0.008 0.000 1.134 274 Y CA 1.244 59.339 58.100 -0.008 0.000 1.113 274 Y CB -0.893 37.562 38.460 -0.009 0.000 0.981 274 Y HN 0.183 nan 8.280 nan 0.000 0.487 275 D N -0.840 119.664 120.400 0.175 0.000 2.116 275 D HA -0.229 4.411 4.640 0.000 0.000 0.193 275 D C 2.409 178.741 176.300 0.054 0.000 0.998 275 D CA 1.539 55.589 54.000 0.083 0.000 0.836 275 D CB -0.916 39.911 40.800 0.046 0.000 0.951 275 D HN 0.395 nan 8.370 nan 0.000 0.449 276 C N 1.157 120.488 119.300 0.053 0.000 2.413 276 C HA -0.117 4.343 4.460 0.000 0.000 0.278 276 C C 2.946 177.948 174.990 0.019 0.000 1.224 276 C CA 1.805 60.843 59.018 0.033 0.000 1.732 276 C CB -1.121 26.640 27.740 0.035 0.000 2.050 276 C HN 0.365 nan 8.230 nan 0.000 0.463 277 A N 0.427 123.253 122.820 0.010 0.000 1.908 277 A HA 0.044 4.364 4.320 0.000 0.000 0.218 277 A C 2.503 180.082 177.584 -0.008 0.000 1.181 277 A CA 2.614 54.643 52.037 -0.012 0.000 0.627 277 A CB -1.313 17.660 19.000 -0.046 0.000 0.818 277 A HN 0.970 nan 8.150 nan 0.000 0.445 278 A N -0.229 122.594 122.820 0.004 0.000 1.883 278 A HA -0.114 4.206 4.320 0.000 0.000 0.217 278 A C 2.208 179.797 177.584 0.007 0.000 1.186 278 A CA 1.658 53.700 52.037 0.009 0.000 0.624 278 A CB -0.684 18.333 19.000 0.029 0.000 0.822 278 A HN 0.494 nan 8.150 nan 0.000 0.444 279 L N -0.768 120.462 121.223 0.011 0.000 1.994 279 L HA -0.279 4.061 4.340 0.000 0.000 0.208 279 L C 2.849 179.720 176.870 0.002 0.000 1.071 279 L CA 1.652 56.496 54.840 0.008 0.000 0.745 279 L CB -0.884 41.181 42.059 0.011 0.000 0.892 279 L HN 0.519 nan 8.230 nan 0.000 0.431 280 C N 0.072 119.372 119.300 0.000 0.000 2.413 280 C HA -0.182 4.278 4.460 0.000 0.000 0.277 280 C C 2.731 177.717 174.990 -0.007 0.000 1.228 280 C CA 0.570 59.585 59.018 -0.005 0.000 1.731 280 C CB -0.785 26.952 27.740 -0.005 0.000 2.042 280 C HN 0.423 nan 8.230 nan 0.000 0.468 281 I N 1.593 122.158 120.570 -0.007 0.000 2.179 281 I HA -0.216 3.955 4.170 0.000 0.000 0.242 281 I C 2.825 178.938 176.117 -0.006 0.000 1.088 281 I CA 1.691 62.985 61.300 -0.009 0.000 1.357 281 I CB -0.735 37.258 38.000 -0.013 0.000 1.051 281 I HN 0.292 nan 8.210 nan 0.000 0.409 282 A N 1.027 123.845 122.820 -0.004 0.000 1.908 282 A HA -0.157 4.163 4.320 0.000 0.000 0.218 282 A C 2.238 179.821 177.584 -0.003 0.000 1.181 282 A CA 1.501 53.537 52.037 -0.002 0.000 0.627 282 A CB -0.889 18.111 19.000 0.001 0.000 0.818 282 A HN 0.433 nan 8.150 nan 0.000 0.445 283 L N -1.290 119.931 121.223 -0.003 0.000 2.478 283 L HA 0.116 4.456 4.340 0.000 0.000 0.223 283 L C 1.792 178.658 176.870 -0.006 0.000 1.140 283 L CA 0.538 55.375 54.840 -0.005 0.000 0.842 283 L CB -0.437 41.618 42.059 -0.006 0.000 0.953 283 L HN 0.619 nan 8.230 nan 0.000 0.452 284 G N -0.418 108.379 108.800 -0.006 0.000 2.148 284 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 284 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 284 G C 0.675 175.571 174.900 -0.006 0.000 0.981 284 G CA 0.528 45.625 45.100 -0.005 0.000 0.670 284 G HN 0.293 nan 8.290 nan 0.000 0.528 285 S N 1.161 116.855 115.700 -0.009 0.000 2.945 285 S HA 0.414 4.884 4.470 0.000 0.000 0.227 285 S C 0.712 175.305 174.600 -0.010 0.000 1.353 285 S CA 0.268 58.460 58.200 -0.013 0.000 1.236 285 S CB -0.457 62.729 63.200 -0.024 0.000 1.069 285 S HN 0.699 nan 8.310 nan 0.000 0.509 286 D N 0.233 120.629 120.400 -0.006 0.000 2.362 286 D HA 0.544 5.184 4.640 0.000 0.000 0.242 286 D C 0.343 176.643 176.300 -0.000 0.000 1.132 286 D CA -0.309 53.688 54.000 -0.005 0.000 0.907 286 D CB 0.705 41.501 40.800 -0.006 0.000 1.195 286 D HN 0.253 nan 8.370 nan 0.000 0.429 287 G N 0.337 109.137 108.800 0.001 0.000 1.956 287 G HA2 0.132 4.092 3.960 0.000 0.000 0.189 287 G HA3 0.132 4.092 3.960 0.000 0.000 0.189 287 G C 0.062 174.967 174.900 0.008 0.000 1.568 287 G CA -0.492 44.612 45.100 0.007 0.000 1.002 287 G HN 0.532 nan 8.290 nan 0.000 0.653 288 L N 2.037 123.262 121.223 0.005 0.000 2.082 288 L HA -0.231 4.109 4.340 0.000 0.000 0.223 288 L C 2.922 179.798 176.870 0.009 0.000 1.086 288 L CA 3.471 58.313 54.840 0.004 0.000 0.793 288 L CB -0.182 41.878 42.059 0.001 0.000 0.896 288 L HN 0.790 nan 8.230 nan 0.000 0.441 289 R N -0.306 120.204 120.500 0.015 0.000 2.080 289 R HA -0.100 4.240 4.340 0.000 0.000 0.236 289 R C 2.152 178.473 176.300 0.035 0.000 1.137 289 R CA 2.148 58.262 56.100 0.023 0.000 0.943 289 R CB -1.523 28.796 30.300 0.032 0.000 0.846 289 R HN 0.464 nan 8.270 nan 0.000 0.431 290 G N 0.039 108.862 108.800 0.039 0.000 2.414 290 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 290 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 290 G C 1.221 176.135 174.900 0.024 0.000 1.188 290 G CA 0.765 45.888 45.100 0.038 0.000 0.783 290 G HN 0.517 nan 8.290 nan 0.000 0.537 291 E N 0.116 120.325 120.200 0.013 0.000 2.048 291 E HA -0.137 4.213 4.350 0.000 0.000 0.202 291 E C 2.508 179.116 176.600 0.014 0.000 1.021 291 E CA 0.926 57.332 56.400 0.010 0.000 0.825 291 E CB -0.286 29.415 29.700 0.002 0.000 0.756 291 E HN 0.163 nan 8.360 nan 0.000 0.454 292 L N 0.933 122.163 121.223 0.012 0.000 2.127 292 L HA -0.151 4.189 4.340 0.000 0.000 0.211 292 L C 2.315 179.196 176.870 0.017 0.000 1.089 292 L CA 1.657 56.504 54.840 0.012 0.000 0.757 292 L CB -1.297 40.766 42.059 0.007 0.000 0.899 292 L HN 0.268 nan 8.230 nan 0.000 0.434 293 T N -0.147 114.420 114.554 0.022 0.000 2.851 293 T HA -0.118 4.232 4.350 0.000 0.000 0.262 293 T C 2.006 176.726 174.700 0.032 0.000 1.043 293 T CA 0.635 62.752 62.100 0.028 0.000 1.140 293 T CB -0.108 68.784 68.868 0.040 0.000 0.872 293 T HN 0.210 nan 8.240 nan 0.000 0.446 294 L N 0.945 122.188 121.223 0.033 0.000 2.012 294 L HA -0.083 4.257 4.340 0.000 0.000 0.210 294 L C 2.333 179.224 176.870 0.035 0.000 1.073 294 L CA 1.317 56.177 54.840 0.034 0.000 0.748 294 L CB -0.351 41.723 42.059 0.026 0.000 0.891 294 L HN 0.191 nan 8.230 nan 0.000 0.431 295 L N -0.081 121.161 121.223 0.031 0.000 2.127 295 L HA -0.233 4.107 4.340 0.000 0.000 0.211 295 L C 2.593 179.485 176.870 0.036 0.000 1.089 295 L CA 1.731 56.592 54.840 0.034 0.000 0.757 295 L CB -0.452 41.624 42.059 0.028 0.000 0.899 295 L HN 0.200 nan 8.230 nan 0.000 0.434 296 R N -1.542 118.976 120.500 0.031 0.000 2.057 296 R HA 0.007 4.347 4.340 0.000 0.000 0.224 296 R C 2.252 178.571 176.300 0.031 0.000 1.136 296 R CA 1.262 57.379 56.100 0.028 0.000 0.968 296 R CB -0.571 29.740 30.300 0.019 0.000 0.863 296 R HN 0.310 nan 8.270 nan 0.000 0.433 297 S N 1.342 117.060 115.700 0.031 0.000 2.370 297 S HA -0.200 4.270 4.470 0.000 0.000 0.226 297 S C 2.149 176.768 174.600 0.031 0.000 1.033 297 S CA 1.419 59.637 58.200 0.029 0.000 1.011 297 S CB -0.315 62.905 63.200 0.032 0.000 0.852 297 S HN 0.475 nan 8.310 nan 0.000 0.457 298 A N 1.622 124.472 122.820 0.050 0.000 1.908 298 A HA -0.149 4.171 4.320 0.000 0.000 0.218 298 A C 2.112 179.769 177.584 0.123 0.000 1.181 298 A CA 1.803 53.891 52.037 0.086 0.000 0.627 298 A CB -0.537 18.524 19.000 0.103 0.000 0.818 298 A HN 0.451 nan 8.150 nan 0.000 0.445 299 R N -0.588 119.969 120.500 0.096 0.000 2.075 299 R HA -0.008 4.332 4.340 0.000 0.000 0.232 299 R C 2.221 178.563 176.300 0.070 0.000 1.126 299 R CA 1.307 57.470 56.100 0.104 0.000 0.963 299 R CB -0.362 29.977 30.300 0.065 0.000 0.858 299 R HN 0.423 nan 8.270 nan 0.000 0.435 300 A N 0.758 123.599 122.820 0.036 0.000 2.066 300 A HA -0.097 4.223 4.320 0.000 0.000 0.218 300 A C 1.940 179.514 177.584 -0.017 0.000 1.157 300 A CA 0.749 52.795 52.037 0.015 0.000 0.670 300 A CB -0.432 18.577 19.000 0.015 0.000 0.804 300 A HN 0.372 nan 8.150 nan 0.000 0.453 301 L N 0.023 121.215 121.223 -0.051 0.000 2.079 301 L HA -0.158 4.182 4.340 0.000 0.000 0.210 301 L C 2.645 179.376 176.870 -0.231 0.000 1.081 301 L CA 2.092 56.845 54.840 -0.146 0.000 0.752 301 L CB -0.752 41.180 42.059 -0.212 0.000 0.896 301 L HN 0.365 nan 8.230 nan 0.000 0.433 302 A N -0.610 122.065 122.820 -0.241 0.000 2.032 302 A HA -0.220 4.100 4.320 0.000 0.000 0.221 302 A C 2.470 180.014 177.584 -0.067 0.000 1.165 302 A CA 1.916 53.854 52.037 -0.164 0.000 0.645 302 A CB -1.118 17.931 19.000 0.082 0.000 0.807 302 A HN 0.611 nan 8.150 nan 0.000 0.453 303 A N -0.139 122.659 122.820 -0.037 0.000 1.908 303 A HA -0.088 4.232 4.320 0.000 0.000 0.218 303 A C 2.123 179.705 177.584 -0.004 0.000 1.181 303 A CA 1.592 53.626 52.037 -0.006 0.000 0.627 303 A CB -0.584 18.421 19.000 0.008 0.000 0.818 303 A HN 0.516 nan 8.150 nan 0.000 0.445 304 L N -0.956 120.255 121.223 -0.019 0.000 2.156 304 L HA -0.142 4.198 4.340 0.000 0.000 0.208 304 L C 2.343 179.196 176.870 -0.028 0.000 1.095 304 L CA 1.345 56.193 54.840 0.014 0.000 0.770 304 L CB -0.572 41.507 42.059 0.032 0.000 0.914 304 L HN 0.463 nan 8.230 nan 0.000 0.439 305 E N 0.237 120.380 120.200 -0.096 0.000 2.285 305 E HA 0.021 4.371 4.350 0.000 0.000 0.194 305 E C 1.092 177.671 176.600 -0.034 0.000 0.997 305 E CA 0.510 56.848 56.400 -0.103 0.000 0.845 305 E CB 0.083 29.692 29.700 -0.152 0.000 0.782 305 E HN 0.500 nan 8.360 nan 0.000 0.491 306 G N 0.978 109.770 108.800 -0.013 0.000 2.303 306 G HA2 -0.114 3.846 3.960 0.000 0.000 0.260 306 G HA3 -0.114 3.846 3.960 0.000 0.000 0.260 306 G C -0.136 174.774 174.900 0.017 0.000 1.106 306 G CA 0.095 45.201 45.100 0.009 0.000 0.900 306 G HN 0.471 nan 8.290 nan 0.000 0.495 307 A N -1.303 121.531 122.820 0.024 0.000 2.504 307 A HA 0.945 5.265 4.320 0.000 0.000 0.285 307 A C 1.315 178.931 177.584 0.053 0.000 1.261 307 A CA 0.842 52.907 52.037 0.047 0.000 0.741 307 A CB 0.181 19.232 19.000 0.086 0.000 1.327 307 A HN 0.714 nan 8.150 nan 0.000 0.441 308 T N 0.109 114.697 114.554 0.057 0.000 2.496 308 T HA 0.209 4.559 4.350 0.000 0.000 0.254 308 T C 1.456 176.195 174.700 0.065 0.000 1.161 308 T CA 3.075 65.204 62.100 0.048 0.000 1.231 308 T CB -0.320 68.567 68.868 0.032 0.000 0.866 308 T HN 1.735 nan 8.240 nan 0.000 0.396 309 A N -0.718 122.157 122.820 0.092 0.000 2.665 309 A HA 0.400 4.720 4.320 0.000 0.000 0.166 309 A C 0.302 177.973 177.584 0.146 0.000 1.431 309 A CA -0.273 51.834 52.037 0.117 0.000 1.883 309 A CB -0.177 18.863 19.000 0.066 0.000 1.829 309 A HN 0.260 nan 8.150 nan 0.000 0.825 310 V N 1.394 121.330 119.914 0.037 0.000 2.872 310 V HA 0.460 4.580 4.120 0.000 0.000 0.307 310 V C 0.737 176.685 176.094 -0.244 0.000 1.072 310 V CA 1.211 63.483 62.300 -0.047 0.000 1.148 310 V CB 0.700 32.496 31.823 -0.045 0.000 0.954 310 V HN 1.635 nan 8.190 nan 0.000 0.490 311 G N 3.332 111.901 108.800 -0.384 0.000 2.093 311 G HA2 0.254 4.214 3.960 0.000 0.000 0.298 311 G HA3 0.254 4.214 3.960 0.000 0.000 0.298 311 G C -0.098 174.556 174.900 -0.410 0.000 1.713 311 G CA -0.171 44.543 45.100 -0.643 0.000 0.907 311 G HN 0.663 nan 8.290 nan 0.000 0.702 312 R N 1.238 121.612 120.500 -0.209 0.000 2.094 312 R HA -0.134 4.206 4.340 0.000 0.000 0.239 312 R C 1.637 177.911 176.300 -0.044 0.000 1.137 312 R CA 2.257 58.302 56.100 -0.091 0.000 0.943 312 R CB -0.230 30.034 30.300 -0.059 0.000 0.850 312 R HN 0.607 nan 8.270 nan 0.000 0.433 313 D N -0.552 119.825 120.400 -0.039 0.000 2.228 313 D HA -0.189 4.451 4.640 0.000 0.000 0.203 313 D C 1.682 178.069 176.300 0.145 0.000 0.988 313 D CA 1.406 55.435 54.000 0.047 0.000 0.864 313 D CB -0.228 40.608 40.800 0.060 0.000 0.928 313 D HN 0.637 nan 8.370 nan 0.000 0.469 314 H N 0.461 119.521 119.070 -0.017 0.000 2.326 314 H HA -0.025 4.531 4.556 0.000 0.000 0.301 314 H C 2.514 177.837 175.328 -0.008 0.000 1.081 314 H CA 0.318 56.356 56.048 -0.017 0.000 1.334 314 H CB 0.086 29.840 29.762 -0.013 0.000 1.385 314 H HN 0.076 nan 8.280 nan 0.000 0.504 315 L N 0.893 122.192 121.223 0.127 0.000 2.046 315 L HA -0.193 4.147 4.340 0.000 0.000 0.208 315 L C 2.378 179.277 176.870 0.048 0.000 1.077 315 L CA 1.350 56.231 54.840 0.068 0.000 0.747 315 L CB -0.298 41.786 42.059 0.042 0.000 0.896 315 L HN 0.204 nan 8.230 nan 0.000 0.432 316 K N -0.282 120.144 120.400 0.043 0.000 2.026 316 K HA -0.219 4.101 4.320 0.000 0.000 0.208 316 K C 2.273 178.890 176.600 0.027 0.000 1.048 316 K CA 1.348 57.652 56.287 0.029 0.000 0.929 316 K CB -0.199 32.315 32.500 0.023 0.000 0.713 316 K HN 0.012 nan 8.250 nan 0.000 0.439 317 R N 1.438 121.958 120.500 0.033 0.000 2.070 317 R HA -0.119 4.221 4.340 0.000 0.000 0.233 317 R C 2.096 178.408 176.300 0.020 0.000 1.137 317 R CA 1.850 57.961 56.100 0.018 0.000 0.945 317 R CB -0.836 29.464 30.300 0.001 0.000 0.845 317 R HN 0.215 nan 8.270 nan 0.000 0.430 318 V N -1.310 118.621 119.914 0.027 0.000 2.759 318 V HA 0.013 4.133 4.120 0.000 0.000 0.256 318 V C 2.137 178.248 176.094 0.027 0.000 1.080 318 V CA 1.554 63.872 62.300 0.029 0.000 1.101 318 V CB -1.199 30.645 31.823 0.035 0.000 0.698 318 V HN 0.343 nan 8.190 nan 0.000 0.477 319 A N 0.985 123.818 122.820 0.022 0.000 1.877 319 A HA -0.117 4.203 4.320 0.000 0.000 0.216 319 A C 1.966 179.553 177.584 0.005 0.000 1.186 319 A CA 2.139 54.182 52.037 0.010 0.000 0.620 319 A CB -1.262 17.744 19.000 0.010 0.000 0.822 319 A HN 0.584 nan 8.150 nan 0.000 0.443 320 T N -0.121 114.442 114.554 0.015 0.000 4.029 320 T HA 0.474 4.824 4.350 0.000 0.000 0.226 320 T C 0.468 175.192 174.700 0.040 0.000 0.838 320 T CA 0.582 62.696 62.100 0.023 0.000 0.907 320 T CB -0.370 68.512 68.868 0.024 0.000 1.296 320 T HN 0.474 nan 8.240 nan 0.000 0.711 321 M N -0.607 119.015 119.600 0.037 0.000 1.486 321 M HA 0.159 4.639 4.480 0.000 0.000 0.169 321 M C 1.986 178.326 176.300 0.066 0.000 1.166 321 M CA 0.210 55.550 55.300 0.068 0.000 0.714 321 M CB -0.461 32.179 32.600 0.065 0.000 1.637 321 M HN 0.305 nan 8.290 nan 0.000 0.625 322 A N 0.729 123.571 122.820 0.036 0.000 2.019 322 A HA 0.013 4.333 4.320 0.000 0.000 0.219 322 A C 1.713 179.118 177.584 -0.299 0.000 1.164 322 A CA 1.374 53.420 52.037 0.015 0.000 0.644 322 A CB -0.565 18.465 19.000 0.050 0.000 0.805 322 A HN 0.468 nan 8.150 nan 0.000 0.449 323 L N -1.348 119.752 121.223 -0.205 0.000 2.253 323 L HA -0.019 4.321 4.340 0.000 0.000 0.205 323 L C 2.629 179.365 176.870 -0.224 0.000 1.078 323 L CA 0.815 55.519 54.840 -0.225 0.000 0.805 323 L CB -0.491 41.514 42.059 -0.092 0.000 0.963 323 L HN 0.244 nan 8.230 nan 0.000 0.459 324 S N -0.032 115.607 115.700 -0.101 0.000 2.400 324 S HA -0.247 4.224 4.470 0.000 0.000 0.234 324 S C 1.311 175.985 174.600 0.123 0.000 1.049 324 S CA 1.902 60.123 58.200 0.036 0.000 1.039 324 S CB -0.693 62.592 63.200 0.142 0.000 0.856 324 S HN 0.684 nan 8.310 nan 0.000 0.465 325 H N 1.633 120.810 119.070 0.179 0.000 2.842 325 H HA 0.526 5.082 4.556 0.000 0.000 0.312 325 H C 0.215 175.631 175.328 0.146 0.000 1.137 325 H CA -0.398 55.772 56.048 0.204 0.000 1.176 325 H CB -0.665 29.131 29.762 0.057 0.000 1.361 325 H HN 0.479 nan 8.280 nan 0.000 0.557 326 R N -1.171 119.382 120.500 0.088 0.000 2.741 326 R HA 0.353 4.693 4.340 0.000 0.000 0.274 326 R C -1.540 174.781 176.300 0.034 0.000 1.029 326 R CA -1.077 55.070 56.100 0.079 0.000 0.880 326 R CB 0.661 30.984 30.300 0.039 0.000 1.264 326 R HN 0.010 nan 8.270 nan 0.000 0.465 327 L N 1.271 122.514 121.223 0.033 0.000 2.479 327 L HA 0.440 4.780 4.340 0.000 0.000 0.249 327 L C 0.485 177.357 176.870 0.004 0.000 1.178 327 L CA 0.010 54.859 54.840 0.016 0.000 0.811 327 L CB -0.021 42.049 42.059 0.019 0.000 1.187 327 L HN 0.760 nan 8.230 nan 0.000 0.480 328 R N -0.943 119.557 120.500 -0.000 0.000 3.055 328 R HA -0.103 4.237 4.340 0.000 0.000 0.265 328 R C -0.098 176.196 176.300 -0.009 0.000 0.947 328 R CA 0.742 56.839 56.100 -0.004 0.000 0.652 328 R CB -1.823 28.476 30.300 -0.002 0.000 1.367 328 R HN 0.875 nan 8.270 nan 0.000 0.441 342 A N 2.467 125.282 122.820 -0.008 0.000 2.612 342 A HA 0.848 5.168 4.320 0.000 0.000 0.293 342 A C 0.340 177.922 177.584 -0.003 0.000 1.075 342 A CA -0.375 51.658 52.037 -0.006 0.000 0.680 342 A CB 1.714 20.710 19.000 -0.005 0.000 1.279 342 A HN 1.660 nan 8.150 nan 0.000 0.411 343 R N 0.014 120.512 120.500 -0.003 0.000 2.293 343 R HA -0.054 4.286 4.340 0.000 0.000 0.219 343 R C 0.788 177.088 176.300 0.001 0.000 1.091 343 R CA 1.864 57.963 56.100 -0.000 0.000 1.004 343 R CB -1.046 29.254 30.300 -0.001 0.000 0.865 343 R HN 0.552 nan 8.270 nan 0.000 0.469 344 T N 0.894 115.447 114.554 -0.000 0.000 2.969 344 T HA -0.119 4.231 4.350 0.000 0.000 0.271 344 T C 1.875 176.576 174.700 0.002 0.000 1.127 344 T CA 1.183 63.283 62.100 0.000 0.000 1.102 344 T CB -0.438 68.430 68.868 -0.000 0.000 0.855 344 T HN 0.089 nan 8.240 nan 0.000 0.536 345 V N 1.915 121.831 119.914 0.002 0.000 2.233 345 V HA -0.314 3.806 4.120 0.000 0.000 0.256 345 V C 2.707 178.804 176.094 0.005 0.000 1.069 345 V CA 2.072 64.375 62.300 0.004 0.000 1.054 345 V CB -0.560 31.267 31.823 0.006 0.000 0.664 345 V HN 0.487 nan 8.190 nan 0.000 0.453 346 E N -0.160 120.042 120.200 0.004 0.000 2.051 346 E HA -0.215 4.135 4.350 0.000 0.000 0.192 346 E C 2.198 178.800 176.600 0.003 0.000 0.991 346 E CA 1.482 57.884 56.400 0.004 0.000 0.799 346 E CB -0.378 29.324 29.700 0.003 0.000 0.748 346 E HN 0.764 nan 8.360 nan 0.000 0.449 347 E N 0.229 120.430 120.200 0.002 0.000 2.265 347 E HA -0.111 4.239 4.350 0.000 0.000 0.196 347 E C 1.930 178.532 176.600 0.003 0.000 0.996 347 E CA 1.255 57.657 56.400 0.002 0.000 0.832 347 E CB -0.082 29.619 29.700 0.001 0.000 0.756 347 E HN 0.171 nan 8.360 nan 0.000 0.491 348 T N 0.820 115.376 114.554 0.003 0.000 2.698 348 T HA 0.008 4.358 4.350 0.000 0.000 0.260 348 T C 0.771 175.474 174.700 0.006 0.000 1.044 348 T CA 0.812 62.915 62.100 0.005 0.000 1.149 348 T CB 0.140 69.011 68.868 0.005 0.000 0.864 348 T HN 0.002 nan 8.240 nan 0.000 0.419 349 L N 1.990 123.217 121.223 0.006 0.000 2.485 349 L HA 0.388 4.729 4.340 0.000 0.000 0.260 349 L C -2.720 174.151 176.870 0.002 0.000 0.998 349 L CA -1.976 52.867 54.840 0.005 0.000 0.883 349 L CB 2.318 44.383 42.059 0.010 0.000 1.196 349 L HN 0.016 nan 8.230 nan 0.000 0.443 350 P HA 0.000 nan 4.420 nan 0.000 0.216 350 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 350 P CB 0.000 31.698 31.700 -0.004 0.000 0.726