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 1j04_1_A DATA FIRST_RESID 4 DATA SEQUENCE HKLLVTPPKA LLKPLSIPNQ LLLGPGPSNL PPRIMAAGGL QMIGSMSKDM DATA SEQUENCE YQIMDEIKEG IQYVFQTRNP LTLVISGSGH CALEAALVNV LEPGDSFLVG DATA SEQUENCE ANGIWGQRAV DIGERIGARV HPMTKDPGGH YTLQEVEEGL AQHKPVLLFL DATA SEQUENCE THGESSTGVL QPLDGFRELC HRYKCLLLVD SVASLGGTPL YMDRQGIDIL DATA SEQUENCE YSGSQXALNA PPGTSLISFS DKAKKKMYSR KTKPFSFYLD IKWLANFWGC DATA SEQUENCE DDQPRMYHHT IPVISLYSLR ESLALIAEQG LENSWRQHRE AAAYLHGRLQ DATA SEQUENCE ALGLQLFVKD PALRLPTVTT VAVPAGYDWR DIVSYVIDHF DIEIMGGLGP DATA SEQUENCE STGKVLRIGL LGCNATRENV DRVTEALRAA LQHCPKK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.326 175.328 -0.003 0.000 0.993 4 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 4 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 5 K N -0.012 120.388 120.400 -0.001 0.000 2.651 5 K HA 0.596 4.916 4.320 -0.000 0.000 0.283 5 K C -0.714 175.856 176.600 -0.051 0.000 1.018 5 K CA -0.524 55.748 56.287 -0.024 0.000 1.127 5 K CB 0.779 33.290 32.500 0.019 0.000 1.501 5 K HN 0.040 nan 8.250 nan 0.000 0.608 6 L N 2.716 123.920 121.223 -0.031 0.000 2.298 6 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 6 L C 0.763 177.622 176.870 -0.017 0.000 1.013 6 L CA -0.343 54.479 54.840 -0.031 0.000 0.824 6 L CB 1.052 43.093 42.059 -0.029 0.000 1.221 6 L HN 0.519 nan 8.230 nan 0.000 0.418 7 L N 3.225 124.439 121.223 -0.016 0.000 1.971 7 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 7 L C 0.604 177.469 176.870 -0.009 0.000 1.072 7 L CA 1.192 56.026 54.840 -0.010 0.000 0.758 7 L CB -0.458 41.594 42.059 -0.011 0.000 0.889 7 L HN 0.345 nan 8.230 nan 0.000 0.433 8 V N -0.057 119.850 119.914 -0.011 0.000 2.439 8 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 8 V C 0.338 176.427 176.094 -0.009 0.000 1.039 8 V CA -0.562 61.733 62.300 -0.009 0.000 0.913 8 V CB 1.190 33.008 31.823 -0.010 0.000 0.983 8 V HN 0.375 nan 8.190 nan 0.000 0.460 9 T N 2.870 117.420 114.554 -0.007 0.000 2.944 9 T HA 0.596 4.946 4.350 -0.000 0.000 0.284 9 T C -2.680 172.017 174.700 -0.006 0.000 1.010 9 T CA -2.241 59.855 62.100 -0.006 0.000 1.025 9 T CB 1.216 70.082 68.868 -0.004 0.000 1.079 9 T HN 0.450 nan 8.240 nan 0.000 0.516 10 P HA 0.187 nan 4.420 nan 0.000 0.260 10 P C -2.445 174.853 177.300 -0.004 0.000 1.172 10 P CA -0.543 62.554 63.100 -0.004 0.000 0.760 10 P CB -0.596 31.102 31.700 -0.004 0.000 0.773 11 P HA 0.067 nan 4.420 nan 0.000 0.271 11 P C 0.634 177.933 177.300 -0.002 0.000 1.226 11 P CA -0.030 63.069 63.100 -0.003 0.000 0.765 11 P CB 0.684 32.382 31.700 -0.003 0.000 0.835 12 K N 3.515 123.914 120.400 -0.002 0.000 2.015 12 K HA -0.238 4.082 4.320 -0.000 0.000 0.216 12 K C 2.035 178.634 176.600 -0.001 0.000 1.052 12 K CA 2.374 58.660 56.287 -0.002 0.000 0.937 12 K CB -1.086 31.413 32.500 -0.002 0.000 0.719 12 K HN 0.487 nan 8.250 nan 0.000 0.446 13 A N 0.573 123.392 122.820 -0.001 0.000 1.948 13 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 13 A C 2.149 179.733 177.584 -0.000 0.000 1.177 13 A CA 1.601 53.638 52.037 -0.001 0.000 0.636 13 A CB -0.751 18.248 19.000 -0.001 0.000 0.815 13 A HN 0.258 nan 8.150 nan 0.000 0.449 14 L N -0.621 120.602 121.223 -0.000 0.000 2.201 14 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 14 L C 2.065 178.935 176.870 0.000 0.000 1.105 14 L CA 0.590 55.430 54.840 0.000 0.000 0.775 14 L CB -0.392 41.667 42.059 -0.000 0.000 0.913 14 L HN 0.394 nan 8.230 nan 0.000 0.440 15 L N -0.701 120.522 121.223 -0.000 0.000 2.549 15 L HA -0.086 4.254 4.340 -0.000 0.000 0.229 15 L C 1.142 178.012 176.870 0.000 0.000 1.158 15 L CA 0.656 55.496 54.840 -0.000 0.000 0.842 15 L CB -0.478 41.580 42.059 -0.001 0.000 0.952 15 L HN 0.185 nan 8.230 nan 0.000 0.452 16 K N 0.245 120.646 120.400 0.000 0.000 2.090 16 K HA 0.357 4.677 4.320 -0.000 0.000 0.250 16 K C -2.184 174.417 176.600 0.002 0.000 1.004 16 K CA -1.721 54.567 56.287 0.001 0.000 0.919 16 K CB 0.676 33.176 32.500 0.000 0.000 1.045 16 K HN -0.202 nan 8.250 nan 0.000 0.471 17 P HA 0.156 nan 4.420 nan 0.000 0.282 17 P C -0.835 176.467 177.300 0.004 0.000 1.249 17 P CA -0.581 62.521 63.100 0.003 0.000 0.806 17 P CB 0.596 32.298 31.700 0.003 0.000 0.984 18 L N 1.904 123.131 121.223 0.006 0.000 2.462 18 L HA 0.223 4.562 4.340 -0.000 0.000 0.272 18 L C 0.060 176.934 176.870 0.007 0.000 1.166 18 L CA 0.598 55.442 54.840 0.007 0.000 0.880 18 L CB 0.192 42.257 42.059 0.009 0.000 1.142 18 L HN 0.402 nan 8.230 nan 0.000 0.473 19 S N 6.570 122.273 115.700 0.006 0.000 2.733 19 S HA 0.561 5.031 4.470 -0.000 0.000 0.294 19 S C -0.710 173.894 174.600 0.007 0.000 1.149 19 S CA -0.818 57.385 58.200 0.005 0.000 1.034 19 S CB 0.937 64.138 63.200 0.002 0.000 1.015 19 S HN 0.537 nan 8.310 nan 0.000 0.486 20 I N 3.281 123.856 120.570 0.009 0.000 2.433 20 I HA 0.721 4.891 4.170 -0.000 0.000 0.292 20 I C -1.977 174.146 176.117 0.009 0.000 1.001 20 I CA -2.037 59.270 61.300 0.011 0.000 1.119 20 I CB 1.383 39.392 38.000 0.015 0.000 1.289 20 I HN 0.429 nan 8.210 nan 0.000 0.438 21 P HA 0.057 nan 4.420 nan 0.000 0.271 21 P C -0.969 176.338 177.300 0.011 0.000 1.244 21 P CA -0.329 62.775 63.100 0.006 0.000 0.793 21 P CB 0.548 32.250 31.700 0.004 0.000 0.984 22 N N 1.287 119.993 118.700 0.010 0.000 2.426 22 N HA 0.094 4.833 4.740 -0.000 0.000 0.257 22 N C -0.936 174.587 175.510 0.022 0.000 1.002 22 N CA -0.071 52.988 53.050 0.016 0.000 0.942 22 N CB 0.673 39.168 38.487 0.012 0.000 1.112 22 N HN 0.361 nan 8.380 nan 0.000 0.499 23 Q N 2.314 122.131 119.800 0.029 0.000 2.323 23 Q HA 0.339 4.679 4.340 -0.000 0.000 0.271 23 Q C -1.053 174.973 176.000 0.043 0.000 1.048 23 Q CA -0.889 54.937 55.803 0.037 0.000 0.792 23 Q CB 2.415 31.176 28.738 0.037 0.000 1.280 23 Q HN 0.476 nan 8.270 nan 0.000 0.441 24 L N 4.481 125.734 121.223 0.051 0.000 2.259 24 L HA 0.377 4.717 4.340 -0.000 0.000 0.288 24 L C -1.474 175.427 176.870 0.053 0.000 1.051 24 L CA 0.001 54.872 54.840 0.052 0.000 0.824 24 L CB 0.385 42.481 42.059 0.061 0.000 1.206 24 L HN 0.547 nan 8.230 nan 0.000 0.429 25 L N 6.904 128.156 121.223 0.049 0.000 2.283 25 L HA 0.293 4.633 4.340 -0.000 0.000 0.287 25 L C 0.028 176.927 176.870 0.048 0.000 1.073 25 L CA -0.016 54.855 54.840 0.051 0.000 0.822 25 L CB 0.294 42.385 42.059 0.052 0.000 1.186 25 L HN 0.625 nan 8.230 nan 0.000 0.436 26 L N 4.064 125.315 121.223 0.047 0.000 3.059 26 L HA 0.433 4.773 4.340 -0.000 0.000 0.298 26 L C 0.607 177.502 176.870 0.041 0.000 1.304 26 L CA -0.253 54.611 54.840 0.040 0.000 0.855 26 L CB 0.662 42.739 42.059 0.029 0.000 1.266 26 L HN 0.684 nan 8.230 nan 0.000 0.572 27 G N -0.070 108.760 108.800 0.051 0.000 3.016 27 G HA2 0.441 4.401 3.960 -0.000 0.000 0.270 27 G HA3 0.441 4.401 3.960 -0.000 0.000 0.270 27 G C -2.110 172.827 174.900 0.061 0.000 1.352 27 G CA -0.873 44.259 45.100 0.054 0.000 1.060 27 G HN -0.057 nan 8.290 nan 0.000 0.538 28 P HA 0.135 nan 4.420 nan 0.000 0.242 28 P C 0.714 178.068 177.300 0.090 0.000 1.198 28 P CA 1.390 64.541 63.100 0.085 0.000 0.756 28 P CB -0.144 31.622 31.700 0.110 0.000 0.911 29 G N -0.175 108.674 108.800 0.081 0.000 2.484 29 G HA2 0.005 3.965 3.960 -0.000 0.000 0.685 29 G HA3 0.005 3.965 3.960 -0.000 0.000 0.685 29 G C -3.278 171.673 174.900 0.085 0.000 1.294 29 G CA -1.037 44.111 45.100 0.078 0.000 0.879 29 G HN -0.073 nan 8.290 nan 0.000 0.646 30 P HA 0.503 nan 4.420 nan 0.000 0.274 30 P C 0.341 177.679 177.300 0.064 0.000 1.260 30 P CA 0.017 63.158 63.100 0.068 0.000 0.793 30 P CB 0.750 32.489 31.700 0.066 0.000 1.048 31 S N -0.349 115.388 115.700 0.061 0.000 2.747 31 S HA 0.425 4.895 4.470 -0.000 0.000 0.300 31 S C -0.073 174.559 174.600 0.053 0.000 1.121 31 S CA -0.928 57.307 58.200 0.058 0.000 0.995 31 S CB 0.560 63.798 63.200 0.063 0.000 1.113 31 S HN 0.260 nan 8.310 nan 0.000 0.547 32 N N 0.484 119.214 118.700 0.049 0.000 2.508 32 N HA 0.298 5.038 4.740 -0.000 0.000 0.264 32 N C -0.724 174.813 175.510 0.044 0.000 1.216 32 N CA -0.084 52.992 53.050 0.045 0.000 0.943 32 N CB 0.351 38.862 38.487 0.040 0.000 1.113 32 N HN 0.520 nan 8.380 nan 0.000 0.447 33 L N 2.584 123.833 121.223 0.042 0.000 2.312 33 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 33 L C -1.986 174.906 176.870 0.036 0.000 1.070 33 L CA -1.700 53.165 54.840 0.042 0.000 0.805 33 L CB 0.861 42.946 42.059 0.044 0.000 1.174 33 L HN 0.236 nan 8.230 nan 0.000 0.434 34 P HA 0.189 nan 4.420 nan 0.000 0.276 34 P C -1.980 175.336 177.300 0.026 0.000 1.252 34 P CA -1.324 61.792 63.100 0.028 0.000 0.802 34 P CB 0.220 31.936 31.700 0.026 0.000 1.035 35 P HA -0.169 nan 4.420 nan 0.000 0.216 35 P C 1.315 178.627 177.300 0.019 0.000 1.150 35 P CA 1.658 64.769 63.100 0.019 0.000 0.843 35 P CB 0.151 31.859 31.700 0.014 0.000 0.787 36 R N -0.795 119.715 120.500 0.017 0.000 2.091 36 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 36 R C 2.305 178.620 176.300 0.026 0.000 1.136 36 R CA 1.222 57.331 56.100 0.015 0.000 0.959 36 R CB -0.559 29.747 30.300 0.010 0.000 0.856 36 R HN 0.191 nan 8.270 nan 0.000 0.437 37 I N 0.328 120.918 120.570 0.034 0.000 2.353 37 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 37 I C 2.253 178.401 176.117 0.052 0.000 1.119 37 I CA 1.360 62.689 61.300 0.047 0.000 1.417 37 I CB -0.822 37.207 38.000 0.048 0.000 1.078 37 I HN 0.222 nan 8.210 nan 0.000 0.421 38 M N 0.361 119.987 119.600 0.043 0.000 2.175 38 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 38 M C 2.412 178.738 176.300 0.044 0.000 1.063 38 M CA 1.802 57.127 55.300 0.043 0.000 1.119 38 M CB -0.261 32.359 32.600 0.034 0.000 1.377 38 M HN 0.240 nan 8.290 nan 0.000 0.415 39 A N 0.271 123.112 122.820 0.035 0.000 1.877 39 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 39 A C 2.329 179.938 177.584 0.042 0.000 1.186 39 A CA 1.873 53.928 52.037 0.029 0.000 0.620 39 A CB -1.025 17.983 19.000 0.014 0.000 0.822 39 A HN 0.490 nan 8.150 nan 0.000 0.443 40 A N -0.411 122.440 122.820 0.051 0.000 1.908 40 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 40 A C 2.367 180.051 177.584 0.167 0.000 1.181 40 A CA 1.938 54.026 52.037 0.084 0.000 0.627 40 A CB -1.461 17.599 19.000 0.100 0.000 0.818 40 A HN 0.881 nan 8.150 nan 0.000 0.445 41 G N -1.177 107.701 108.800 0.131 0.000 2.586 41 G HA2 0.155 4.115 3.960 -0.000 0.000 0.215 41 G HA3 0.155 4.115 3.960 -0.000 0.000 0.215 41 G C 1.058 176.023 174.900 0.108 0.000 1.128 41 G CA 1.030 46.204 45.100 0.123 0.000 0.774 41 G HN 0.817 nan 8.290 nan 0.000 0.543 42 G N -0.249 108.610 108.800 0.098 0.000 3.277 42 G HA2 0.445 4.405 3.960 -0.000 0.000 0.243 42 G HA3 0.445 4.405 3.960 -0.000 0.000 0.243 42 G C 0.490 175.443 174.900 0.088 0.000 1.107 42 G CA -0.493 44.653 45.100 0.077 0.000 0.771 42 G HN 0.323 nan 8.290 nan 0.000 0.544 43 L N -0.139 121.168 121.223 0.140 0.000 2.468 43 L HA 0.355 4.695 4.340 -0.000 0.000 0.254 43 L C 0.628 177.618 176.870 0.199 0.000 1.171 43 L CA -0.890 54.032 54.840 0.136 0.000 0.809 43 L CB 0.644 42.746 42.059 0.072 0.000 1.155 43 L HN 0.007 nan 8.230 nan 0.000 0.473 44 Q N 0.570 120.464 119.800 0.156 0.000 2.317 44 Q HA 0.292 4.632 4.340 -0.000 0.000 0.229 44 Q C -0.192 175.941 176.000 0.223 0.000 0.984 44 Q CA -0.418 55.472 55.803 0.144 0.000 0.911 44 Q CB 1.386 30.171 28.738 0.078 0.000 1.217 44 Q HN 0.405 nan 8.270 nan 0.000 0.501 45 M N 1.850 121.523 119.600 0.122 0.000 2.226 45 M HA 0.306 4.786 4.480 -0.000 0.000 0.324 45 M C 0.294 176.654 176.300 0.100 0.000 1.112 45 M CA 0.278 55.629 55.300 0.086 0.000 1.176 45 M CB 0.048 32.662 32.600 0.022 0.000 1.430 45 M HN 0.573 nan 8.290 nan 0.000 0.462 46 I N -2.000 118.618 120.570 0.080 0.000 3.191 46 I HA 0.696 4.866 4.170 -0.000 0.000 0.313 46 I C 0.303 176.420 176.117 -0.000 0.000 1.193 46 I CA -1.380 59.951 61.300 0.051 0.000 0.968 46 I CB 1.555 39.606 38.000 0.086 0.000 1.262 46 I HN 0.621 nan 8.210 nan 0.000 0.456 47 G N 1.197 109.980 108.800 -0.029 0.000 2.272 47 G HA2 0.215 4.175 3.960 -0.000 0.000 0.247 47 G HA3 0.215 4.175 3.960 -0.000 0.000 0.247 47 G C 0.934 175.790 174.900 -0.073 0.000 1.272 47 G CA 0.211 45.279 45.100 -0.054 0.000 0.921 47 G HN 0.932 nan 8.290 nan 0.000 0.495 48 S N 1.973 117.647 115.700 -0.042 0.000 2.584 48 S HA -0.016 4.454 4.470 -0.000 0.000 0.240 48 S C 1.313 175.925 174.600 0.018 0.000 0.975 48 S CA 0.787 58.982 58.200 -0.009 0.000 0.949 48 S CB -0.064 63.148 63.200 0.020 0.000 0.761 48 S HN 0.532 nan 8.310 nan 0.000 0.536 49 M N 1.837 121.389 119.600 -0.079 0.000 2.848 49 M HA 0.204 4.684 4.480 -0.000 0.000 0.420 49 M C -0.313 175.706 176.300 -0.469 0.000 1.304 49 M CA -0.228 54.979 55.300 -0.155 0.000 0.844 49 M CB 1.250 33.935 32.600 0.143 0.000 1.451 49 M HN 0.378 nan 8.290 nan 0.000 0.511 50 S N -0.880 114.548 115.700 -0.453 0.000 2.632 50 S HA 0.382 4.852 4.470 -0.000 0.000 0.271 50 S C 0.966 175.259 174.600 -0.512 0.000 1.260 50 S CA -0.771 57.214 58.200 -0.358 0.000 1.010 50 S CB 1.828 64.919 63.200 -0.181 0.000 0.965 50 S HN 0.288 nan 8.310 nan 0.000 0.534 51 K N 0.751 121.000 120.400 -0.252 0.000 2.173 51 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 51 K C 1.209 177.749 176.600 -0.099 0.000 1.046 51 K CA 2.004 58.225 56.287 -0.110 0.000 0.929 51 K CB -0.314 32.178 32.500 -0.013 0.000 0.720 51 K HN 0.668 nan 8.250 nan 0.000 0.453 52 D N 0.248 120.580 120.400 -0.113 0.000 2.117 52 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 52 D C 1.960 178.220 176.300 -0.067 0.000 0.982 52 D CA 0.892 54.854 54.000 -0.064 0.000 0.828 52 D CB 0.033 40.807 40.800 -0.044 0.000 0.967 52 D HN 0.134 nan 8.370 nan 0.000 0.464 53 M N 0.195 119.703 119.600 -0.153 0.000 2.117 53 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 53 M C 2.187 178.433 176.300 -0.091 0.000 1.065 53 M CA 1.296 56.518 55.300 -0.130 0.000 1.114 53 M CB -1.052 31.418 32.600 -0.218 0.000 1.361 53 M HN 0.191 nan 8.290 nan 0.000 0.408 54 Y N -0.152 120.062 120.300 -0.144 0.000 2.128 54 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 54 Y C 2.799 178.626 175.900 -0.122 0.000 1.154 54 Y CA 0.571 58.552 58.100 -0.198 0.000 1.149 54 Y CB -0.323 38.034 38.460 -0.171 0.000 0.976 54 Y HN 0.299 nan 8.280 nan 0.000 0.505 55 Q N 0.486 120.335 119.800 0.081 0.000 2.061 55 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 55 Q C 2.335 178.360 176.000 0.041 0.000 0.984 55 Q CA 1.632 57.462 55.803 0.046 0.000 0.846 55 Q CB -0.473 28.280 28.738 0.025 0.000 0.902 55 Q HN 0.611 nan 8.270 nan 0.000 0.421 56 I N 0.187 120.781 120.570 0.040 0.000 2.264 56 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 56 I C 2.480 178.648 176.117 0.085 0.000 1.111 56 I CA 1.109 62.448 61.300 0.065 0.000 1.382 56 I CB -0.250 37.812 38.000 0.103 0.000 1.060 56 I HN 0.229 nan 8.210 nan 0.000 0.418 57 M N 0.082 119.707 119.600 0.041 0.000 2.132 57 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 57 M C 1.729 178.123 176.300 0.158 0.000 1.065 57 M CA 1.726 57.050 55.300 0.039 0.000 1.122 57 M CB -0.332 32.086 32.600 -0.304 0.000 1.365 57 M HN 0.145 nan 8.290 nan 0.000 0.411 58 D N 0.041 120.490 120.400 0.083 0.000 2.178 58 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 58 D C 1.794 178.145 176.300 0.085 0.000 0.974 58 D CA 1.096 55.147 54.000 0.085 0.000 0.841 58 D CB -0.213 40.612 40.800 0.042 0.000 0.953 58 D HN 0.452 nan 8.370 nan 0.000 0.478 59 E N 0.023 120.268 120.200 0.074 0.000 2.107 59 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 59 E C 2.261 178.901 176.600 0.066 0.000 0.982 59 E CA 0.306 56.738 56.400 0.054 0.000 0.809 59 E CB 0.081 29.805 29.700 0.039 0.000 0.756 59 E HN 0.289 nan 8.360 nan 0.000 0.459 60 I N 1.102 121.740 120.570 0.113 0.000 2.252 60 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 60 I C 2.372 178.535 176.117 0.077 0.000 1.102 60 I CA 1.074 62.443 61.300 0.115 0.000 1.385 60 I CB -0.172 37.955 38.000 0.212 0.000 1.064 60 I HN 0.015 nan 8.210 nan 0.000 0.414 61 K N 0.676 121.150 120.400 0.124 0.000 2.044 61 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 61 K C 2.046 178.664 176.600 0.030 0.000 1.049 61 K CA 1.676 58.005 56.287 0.069 0.000 0.927 61 K CB -0.160 32.410 32.500 0.117 0.000 0.713 61 K HN 0.360 nan 8.250 nan 0.000 0.443 62 E N -0.530 119.698 120.200 0.047 0.000 2.110 62 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 62 E C 2.078 178.706 176.600 0.047 0.000 0.988 62 E CA 1.070 57.496 56.400 0.044 0.000 0.804 62 E CB -0.117 29.604 29.700 0.035 0.000 0.745 62 E HN 0.461 nan 8.360 nan 0.000 0.458 63 G N 1.145 109.958 108.800 0.021 0.000 2.408 63 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 63 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 63 G C 1.569 176.472 174.900 0.006 0.000 1.150 63 G CA 0.464 45.577 45.100 0.021 0.000 0.776 63 G HN 0.140 nan 8.290 nan 0.000 0.542 64 I N 0.016 120.523 120.570 -0.104 0.000 2.394 64 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 64 I C 2.857 178.834 176.117 -0.234 0.000 1.136 64 I CA 0.882 61.984 61.300 -0.330 0.000 1.425 64 I CB -0.198 37.532 38.000 -0.451 0.000 1.079 64 I HN 0.192 nan 8.210 nan 0.000 0.425 65 Q N -0.354 119.422 119.800 -0.041 0.000 2.172 65 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 65 Q C 2.039 178.100 176.000 0.102 0.000 0.964 65 Q CA 1.441 57.278 55.803 0.057 0.000 0.855 65 Q CB -0.087 28.693 28.738 0.070 0.000 0.918 65 Q HN 0.546 nan 8.270 nan 0.000 0.444 66 Y N 0.647 120.940 120.300 -0.010 0.000 2.114 66 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 66 Y C 2.165 178.072 175.900 0.012 0.000 1.119 66 Y CA 1.632 59.730 58.100 -0.004 0.000 1.108 66 Y CB -0.457 37.984 38.460 -0.031 0.000 0.995 66 Y HN -0.010 nan 8.280 nan 0.000 0.491 67 V N -1.706 118.265 119.914 0.095 0.000 2.469 67 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 67 V C 2.074 178.280 176.094 0.186 0.000 1.064 67 V CA 2.021 64.351 62.300 0.050 0.000 1.066 67 V CB -1.394 30.498 31.823 0.115 0.000 0.667 67 V HN 0.495 nan 8.190 nan 0.000 0.461 68 F N -0.757 119.161 119.950 -0.053 0.000 2.335 68 F HA 0.158 4.685 4.527 -0.000 0.000 0.296 68 F C 1.331 177.103 175.800 -0.046 0.000 1.091 68 F CA 0.333 58.306 58.000 -0.045 0.000 1.399 68 F CB 0.283 39.267 39.000 -0.028 0.000 1.067 68 F HN 0.198 nan 8.300 nan 0.000 0.520 69 Q N 1.275 121.153 119.800 0.131 0.000 2.430 69 Q HA -0.158 4.182 4.340 -0.000 0.000 0.307 69 Q C -0.406 175.667 176.000 0.121 0.000 1.434 69 Q CA 0.755 56.600 55.803 0.071 0.000 0.762 69 Q CB -1.725 27.063 28.738 0.084 0.000 1.093 69 Q HN 0.401 nan 8.270 nan 0.000 0.370 70 T N -1.655 112.976 114.554 0.127 0.000 2.816 70 T HA 0.727 5.077 4.350 -0.000 0.000 0.299 70 T C 0.107 174.866 174.700 0.097 0.000 1.230 70 T CA -0.469 61.702 62.100 0.117 0.000 1.007 70 T CB 1.287 70.243 68.868 0.146 0.000 1.289 70 T HN 0.247 nan 8.240 nan 0.000 0.508 71 R N 0.766 121.315 120.500 0.082 0.000 2.535 71 R HA 0.364 4.704 4.340 -0.000 0.000 0.323 71 R C 0.233 176.574 176.300 0.068 0.000 0.979 71 R CA -0.225 55.916 56.100 0.068 0.000 1.120 71 R CB 0.152 30.485 30.300 0.055 0.000 1.306 71 R HN 0.575 nan 8.270 nan 0.000 0.540 72 N N 2.062 120.811 118.700 0.083 0.000 2.301 72 N HA -0.068 4.672 4.740 -0.000 0.000 0.267 72 N C -2.011 173.549 175.510 0.082 0.000 1.304 72 N CA -0.671 52.432 53.050 0.089 0.000 0.851 72 N CB 0.774 39.332 38.487 0.119 0.000 1.070 72 N HN -0.076 nan 8.380 nan 0.000 0.483 73 P HA -0.105 nan 4.420 nan 0.000 0.220 73 P C 0.281 177.629 177.300 0.079 0.000 1.148 73 P CA 0.759 63.892 63.100 0.055 0.000 0.803 73 P CB 0.307 32.023 31.700 0.027 0.000 0.782 74 L N 0.315 121.604 121.223 0.110 0.000 2.422 74 L HA 0.283 4.623 4.340 -0.000 0.000 0.256 74 L C -0.595 176.397 176.870 0.203 0.000 1.202 74 L CA 0.421 55.361 54.840 0.167 0.000 1.119 74 L CB -0.944 41.238 42.059 0.205 0.000 1.383 74 L HN -0.234 nan 8.230 nan 0.000 0.411 75 T N 4.761 119.384 114.554 0.116 0.000 2.928 75 T HA 0.764 5.114 4.350 -0.000 0.000 0.296 75 T C -0.947 173.714 174.700 -0.065 0.000 1.000 75 T CA -0.423 61.702 62.100 0.043 0.000 0.989 75 T CB 1.598 70.484 68.868 0.030 0.000 1.005 75 T HN 0.336 nan 8.240 nan 0.000 0.442 76 L N 0.491 121.587 121.223 -0.212 0.000 2.933 76 L HA 0.881 5.221 4.340 -0.000 0.000 0.271 76 L C -1.336 175.124 176.870 -0.683 0.000 1.071 76 L CA -1.241 53.248 54.840 -0.586 0.000 0.938 76 L CB 0.520 42.129 42.059 -0.751 0.000 1.534 76 L HN 0.309 nan 8.230 nan 0.000 0.396 77 V N 2.122 121.317 119.914 -1.198 0.000 2.439 77 V HA 0.500 4.620 4.120 -0.000 0.000 0.282 77 V C 0.015 175.867 176.094 -0.403 0.000 1.039 77 V CA -0.379 61.543 62.300 -0.631 0.000 0.913 77 V CB 1.353 32.941 31.823 -0.391 0.000 0.983 77 V HN 0.495 nan 8.190 nan 0.000 0.460 78 I N 3.219 123.697 120.570 -0.154 0.000 2.331 78 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 78 I C 0.934 177.081 176.117 0.049 0.000 0.998 78 I CA 0.154 61.421 61.300 -0.055 0.000 1.267 78 I CB 1.652 39.628 38.000 -0.040 0.000 1.386 78 I HN 0.599 nan 8.210 nan 0.000 0.476 79 S N 5.320 121.073 115.700 0.089 0.000 3.870 79 S HA 0.388 4.858 4.470 -0.000 0.000 0.198 79 S C 0.588 175.307 174.600 0.199 0.000 1.336 79 S CA -0.315 58.001 58.200 0.193 0.000 1.049 79 S CB -0.450 62.923 63.200 0.289 0.000 1.412 79 S HN 0.924 nan 8.310 nan 0.000 0.448 80 G N 0.573 109.462 108.800 0.149 0.000 2.550 80 G HA2 0.519 4.479 3.960 -0.000 0.000 0.293 80 G HA3 0.519 4.479 3.960 -0.000 0.000 0.293 80 G C -0.483 174.484 174.900 0.113 0.000 1.402 80 G CA -0.556 44.634 45.100 0.149 0.000 0.784 80 G HN 0.363 nan 8.290 nan 0.000 0.482 81 S N -0.982 114.786 115.700 0.113 0.000 2.626 81 S HA 0.473 4.943 4.470 -0.000 0.000 0.257 81 S C 1.970 176.637 174.600 0.113 0.000 1.288 81 S CA 0.861 59.129 58.200 0.115 0.000 0.980 81 S CB 0.757 64.035 63.200 0.130 0.000 0.975 81 S HN 1.856 nan 8.310 nan 0.000 0.577 82 G N -0.089 108.778 108.800 0.113 0.000 2.469 82 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 82 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 82 G C 1.223 176.145 174.900 0.037 0.000 1.150 82 G CA 1.385 46.538 45.100 0.089 0.000 0.763 82 G HN 0.904 nan 8.290 nan 0.000 0.561 83 H N -0.908 118.175 119.070 0.021 0.000 2.319 83 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 83 H C 2.653 177.951 175.328 -0.049 0.000 1.097 83 H CA 1.600 57.655 56.048 0.010 0.000 1.285 83 H CB -0.535 29.263 29.762 0.061 0.000 1.368 83 H HN 0.376 nan 8.280 nan 0.000 0.495 84 C N 0.391 119.763 119.300 0.120 0.000 2.411 84 C HA -0.107 4.353 4.460 -0.000 0.000 0.279 84 C C 2.984 177.951 174.990 -0.039 0.000 1.288 84 C CA 0.993 60.048 59.018 0.061 0.000 1.764 84 C CB -1.444 26.358 27.740 0.103 0.000 1.974 84 C HN 0.651 nan 8.230 nan 0.000 0.498 85 A N -0.335 122.415 122.820 -0.116 0.000 1.930 85 A HA -0.041 4.278 4.320 -0.000 0.000 0.217 85 A C 2.006 179.282 177.584 -0.512 0.000 1.175 85 A CA 1.562 53.455 52.037 -0.240 0.000 0.627 85 A CB -0.662 18.232 19.000 -0.176 0.000 0.815 85 A HN 0.573 nan 8.150 nan 0.000 0.443 86 L N 0.111 120.922 121.223 -0.687 0.000 2.017 86 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 86 L C 2.147 178.844 176.870 -0.289 0.000 1.073 86 L CA 2.300 56.729 54.840 -0.685 0.000 0.745 86 L CB -0.647 41.129 42.059 -0.472 0.000 0.894 86 L HN 0.492 nan 8.230 nan 0.000 0.432 87 E N -0.600 119.506 120.200 -0.157 0.000 2.072 87 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 87 E C 2.135 178.710 176.600 -0.042 0.000 0.985 87 E CA 1.048 57.409 56.400 -0.066 0.000 0.801 87 E CB -0.222 29.477 29.700 -0.003 0.000 0.750 87 E HN 0.644 nan 8.360 nan 0.000 0.452 88 A N 1.369 124.167 122.820 -0.037 0.000 1.940 88 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 88 A C 2.313 179.944 177.584 0.079 0.000 1.176 88 A CA 1.795 53.842 52.037 0.017 0.000 0.631 88 A CB -0.456 18.558 19.000 0.024 0.000 0.814 88 A HN 0.306 nan 8.150 nan 0.000 0.446 89 A N -0.314 122.536 122.820 0.051 0.000 1.854 89 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 89 A C 2.159 179.776 177.584 0.055 0.000 1.192 89 A CA 1.301 53.435 52.037 0.161 0.000 0.611 89 A CB -0.571 18.454 19.000 0.042 0.000 0.832 89 A HN 0.436 nan 8.150 nan 0.000 0.442 90 L N -0.208 120.977 121.223 -0.064 0.000 2.056 90 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 90 L C 2.399 179.206 176.870 -0.105 0.000 1.078 90 L CA 1.049 55.793 54.840 -0.160 0.000 0.749 90 L CB -0.558 41.359 42.059 -0.236 0.000 0.901 90 L HN 0.237 nan 8.230 nan 0.000 0.433 91 V N -0.210 119.679 119.914 -0.042 0.000 2.809 91 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 91 V C 1.927 178.002 176.094 -0.032 0.000 1.080 91 V CA 1.320 63.623 62.300 0.005 0.000 1.102 91 V CB -0.582 31.272 31.823 0.052 0.000 0.705 91 V HN 0.489 nan 8.190 nan 0.000 0.475 92 N N -0.477 118.191 118.700 -0.053 0.000 2.415 92 N HA 0.044 4.783 4.740 -0.000 0.000 0.174 92 N C 1.610 177.054 175.510 -0.109 0.000 1.048 92 N CA 0.727 53.711 53.050 -0.109 0.000 0.895 92 N CB 1.043 39.432 38.487 -0.163 0.000 1.036 92 N HN 0.358 nan 8.380 nan 0.000 0.449 93 V N 1.206 121.082 119.914 -0.063 0.000 2.575 93 V HA 0.130 4.250 4.120 -0.000 0.000 0.242 93 V C 0.990 177.049 176.094 -0.058 0.000 1.045 93 V CA 0.606 62.880 62.300 -0.043 0.000 1.065 93 V CB 0.191 32.025 31.823 0.018 0.000 0.717 93 V HN 0.088 nan 8.190 nan 0.000 0.467 94 L N 1.290 122.459 121.223 -0.091 0.000 2.265 94 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 94 L C 0.143 176.987 176.870 -0.044 0.000 1.058 94 L CA 0.127 54.917 54.840 -0.084 0.000 0.809 94 L CB 0.919 42.877 42.059 -0.169 0.000 1.179 94 L HN 0.253 nan 8.230 nan 0.000 0.429 95 E N 4.314 124.499 120.200 -0.026 0.000 2.277 95 E HA 0.282 4.632 4.350 -0.000 0.000 0.274 95 E C -2.292 174.323 176.600 0.025 0.000 1.022 95 E CA -2.006 54.379 56.400 -0.025 0.000 0.853 95 E CB 1.160 30.842 29.700 -0.030 0.000 1.086 95 E HN 0.301 nan 8.360 nan 0.000 0.397 96 P HA -0.050 nan 4.420 nan 0.000 0.256 96 P C 0.193 177.535 177.300 0.071 0.000 1.173 96 P CA 1.062 64.230 63.100 0.112 0.000 0.768 96 P CB 0.134 31.936 31.700 0.171 0.000 0.758 97 G N 3.220 112.059 108.800 0.066 0.000 2.148 97 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.203 97 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.203 97 G C 0.644 175.586 174.900 0.070 0.000 0.993 97 G CA -0.324 44.814 45.100 0.062 0.000 0.661 97 G HN 0.422 nan 8.290 nan 0.000 0.518 98 D N 0.716 121.156 120.400 0.066 0.000 2.352 98 D HA 0.245 4.885 4.640 -0.000 0.000 0.232 98 D C 1.116 177.495 176.300 0.131 0.000 1.055 98 D CA 1.430 55.479 54.000 0.082 0.000 0.891 98 D CB 0.091 40.923 40.800 0.053 0.000 0.897 98 D HN 0.692 nan 8.370 nan 0.000 0.529 99 S N 0.239 116.025 115.700 0.143 0.000 3.441 99 S HA -0.259 4.211 4.470 -0.000 0.000 0.521 99 S C -0.506 174.261 174.600 0.278 0.000 0.703 99 S CA -0.234 58.096 58.200 0.215 0.000 1.346 99 S CB -1.200 62.188 63.200 0.313 0.000 1.241 99 S HN 0.255 nan 8.310 nan 0.000 0.764 100 F N 6.742 126.689 119.950 -0.005 0.000 2.449 100 F HA 0.695 5.222 4.527 -0.000 0.000 0.342 100 F C -0.619 175.199 175.800 0.031 0.000 1.127 100 F CA -1.580 56.431 58.000 0.019 0.000 0.975 100 F CB 1.181 40.168 39.000 -0.021 0.000 1.146 100 F HN 0.542 nan 8.300 nan 0.000 0.444 101 L N 7.365 128.522 121.223 -0.110 0.000 2.265 101 L HA 0.642 4.982 4.340 -0.000 0.000 0.288 101 L C -1.247 175.284 176.870 -0.566 0.000 1.058 101 L CA -0.301 54.390 54.840 -0.248 0.000 0.809 101 L CB 1.067 43.084 42.059 -0.069 0.000 1.179 101 L HN 0.423 nan 8.230 nan 0.000 0.429 102 V N 4.009 123.610 119.914 -0.521 0.000 2.604 102 V HA 0.578 4.698 4.120 -0.000 0.000 0.305 102 V C 0.567 176.507 176.094 -0.257 0.000 1.043 102 V CA -0.617 61.427 62.300 -0.427 0.000 0.888 102 V CB 1.636 33.179 31.823 -0.466 0.000 0.995 102 V HN 0.845 nan 8.190 nan 0.000 0.429 103 G N 2.916 111.572 108.800 -0.241 0.000 2.807 103 G HA2 0.492 4.452 3.960 -0.000 0.000 0.316 103 G HA3 0.492 4.452 3.960 -0.000 0.000 0.316 103 G C 0.360 175.277 174.900 0.029 0.000 0.900 103 G CA 0.106 44.873 45.100 -0.554 0.000 1.499 103 G HN 1.070 nan 8.290 nan 0.000 0.484 104 A N 3.389 126.303 122.820 0.158 0.000 3.056 104 A HA 0.244 4.564 4.320 -0.000 0.000 0.274 104 A C 1.195 178.937 177.584 0.263 0.000 1.661 104 A CA -0.694 51.466 52.037 0.204 0.000 1.363 104 A CB -0.218 18.841 19.000 0.099 0.000 1.139 104 A HN 0.670 nan 8.150 nan 0.000 0.598 105 N N 0.984 119.879 118.700 0.325 0.000 2.214 105 N HA 0.269 5.009 4.740 -0.000 0.000 0.214 105 N C 0.380 175.968 175.510 0.130 0.000 1.132 105 N CA 0.657 53.826 53.050 0.198 0.000 0.856 105 N CB 0.751 39.336 38.487 0.164 0.000 1.020 105 N HN 0.481 nan 8.380 nan 0.000 0.509 106 G N -0.066 108.800 108.800 0.110 0.000 2.561 106 G HA2 0.301 4.261 3.960 -0.000 0.000 0.310 106 G HA3 0.301 4.261 3.960 -0.000 0.000 0.310 106 G C -0.144 174.690 174.900 -0.110 0.000 1.292 106 G CA -0.609 44.490 45.100 -0.001 0.000 0.811 106 G HN 0.065 nan 8.290 nan 0.000 0.482 107 I N -0.600 119.746 120.570 -0.373 0.000 2.546 107 I HA 0.035 4.205 4.170 -0.000 0.000 0.255 107 I C 2.040 177.938 176.117 -0.364 0.000 1.163 107 I CA 0.870 61.892 61.300 -0.464 0.000 1.457 107 I CB -0.025 37.531 38.000 -0.740 0.000 1.092 107 I HN 0.668 nan 8.210 nan 0.000 0.434 108 W N 0.643 121.998 121.300 0.092 0.000 2.355 108 W HA -0.061 4.599 4.660 -0.000 0.000 0.309 108 W C 2.579 179.139 176.519 0.069 0.000 1.206 108 W CA 0.796 58.200 57.345 0.097 0.000 1.284 108 W CB -1.125 28.452 29.460 0.195 0.000 1.145 108 W HN 0.123 nan 8.180 nan 0.000 0.502 109 G N 0.177 109.212 108.800 0.392 0.000 2.442 109 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 109 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 109 G C 1.357 176.283 174.900 0.043 0.000 1.141 109 G CA 1.016 46.281 45.100 0.274 0.000 0.763 109 G HN 0.310 nan 8.290 nan 0.000 0.554 110 Q N -0.630 119.196 119.800 0.044 0.000 2.119 110 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 110 Q C 2.863 178.864 176.000 0.002 0.000 0.972 110 Q CA 0.637 56.442 55.803 0.003 0.000 0.847 110 Q CB -0.023 28.703 28.738 -0.022 0.000 0.903 110 Q HN 0.145 nan 8.270 nan 0.000 0.433 111 R N 0.018 120.533 120.500 0.025 0.000 2.075 111 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 111 R C 2.040 178.335 176.300 -0.008 0.000 1.126 111 R CA 1.256 57.394 56.100 0.062 0.000 0.963 111 R CB -0.850 29.548 30.300 0.164 0.000 0.858 111 R HN 0.270 nan 8.270 nan 0.000 0.435 112 A N 0.398 123.142 122.820 -0.126 0.000 1.902 112 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 112 A C 2.447 180.054 177.584 0.040 0.000 1.181 112 A CA 1.601 53.522 52.037 -0.193 0.000 0.623 112 A CB -0.557 18.020 19.000 -0.706 0.000 0.818 112 A HN 0.094 nan 8.150 nan 0.000 0.443 113 V N 0.527 120.441 119.914 -0.001 0.000 2.237 113 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 113 V C 2.453 178.571 176.094 0.040 0.000 1.046 113 V CA 2.278 64.596 62.300 0.030 0.000 1.007 113 V CB -0.816 30.995 31.823 -0.020 0.000 0.638 113 V HN 0.621 nan 8.190 nan 0.000 0.445 114 D N 0.142 120.552 120.400 0.017 0.000 2.133 114 D HA -0.211 4.428 4.640 -0.000 0.000 0.192 114 D C 2.030 178.337 176.300 0.011 0.000 1.001 114 D CA 1.972 55.980 54.000 0.013 0.000 0.844 114 D CB -0.144 40.668 40.800 0.019 0.000 0.944 114 D HN 0.454 nan 8.370 nan 0.000 0.447 115 I N 0.442 121.023 120.570 0.017 0.000 2.142 115 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 115 I C 2.697 178.808 176.117 -0.010 0.000 1.078 115 I CA 1.327 62.626 61.300 -0.001 0.000 1.343 115 I CB -0.714 37.277 38.000 -0.015 0.000 1.046 115 I HN 0.069 nan 8.210 nan 0.000 0.405 116 G N 0.196 109.011 108.800 0.024 0.000 2.469 116 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 116 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 116 G C 1.539 176.454 174.900 0.025 0.000 1.136 116 G CA 0.795 45.909 45.100 0.023 0.000 0.759 116 G HN 0.422 nan 8.290 nan 0.000 0.562 117 E N -0.139 120.076 120.200 0.026 0.000 2.077 117 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 117 E C 2.763 179.341 176.600 -0.037 0.000 0.989 117 E CA 0.520 56.918 56.400 -0.004 0.000 0.800 117 E CB -0.083 29.613 29.700 -0.007 0.000 0.746 117 E HN 0.319 nan 8.360 nan 0.000 0.452 118 R N 0.571 121.041 120.500 -0.050 0.000 2.096 118 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 118 R C 2.195 178.393 176.300 -0.170 0.000 1.127 118 R CA 1.274 57.314 56.100 -0.100 0.000 0.968 118 R CB -0.308 29.942 30.300 -0.083 0.000 0.861 118 R HN 0.328 nan 8.270 nan 0.000 0.440 119 I N -2.552 117.956 120.570 -0.103 0.000 3.812 119 I HA 0.346 4.516 4.170 -0.000 0.000 0.319 119 I C 0.374 176.517 176.117 0.043 0.000 1.353 119 I CA 0.076 61.335 61.300 -0.069 0.000 1.170 119 I CB 0.036 38.091 38.000 0.091 0.000 1.057 119 I HN 0.086 nan 8.210 nan 0.000 0.411 120 G N 1.863 110.650 108.800 -0.023 0.000 2.359 120 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.298 120 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.298 120 G C 0.077 175.009 174.900 0.053 0.000 1.030 120 G CA 0.206 45.321 45.100 0.025 0.000 1.149 120 G HN 0.984 nan 8.290 nan 0.000 0.512 121 A N -0.362 122.478 122.820 0.033 0.000 2.340 121 A HA 1.021 5.341 4.320 -0.000 0.000 0.331 121 A C 0.527 178.118 177.584 0.013 0.000 1.140 121 A CA 0.471 52.531 52.037 0.038 0.000 0.801 121 A CB 0.929 19.950 19.000 0.034 0.000 1.234 121 A HN 2.049 nan 8.150 nan 0.000 0.469 122 R N 1.295 121.794 120.500 -0.001 0.000 2.387 122 R HA 0.497 4.837 4.340 -0.000 0.000 0.321 122 R C -0.429 175.658 176.300 -0.355 0.000 1.174 122 R CA -0.020 56.016 56.100 -0.107 0.000 1.002 122 R CB -1.002 29.301 30.300 0.005 0.000 1.028 122 R HN 0.804 nan 8.270 nan 0.000 0.482 123 V N 4.908 124.633 119.914 -0.314 0.000 2.432 123 V HA 0.288 4.408 4.120 -0.000 0.000 0.275 123 V C -0.127 175.646 176.094 -0.536 0.000 1.043 123 V CA -0.787 61.318 62.300 -0.325 0.000 0.925 123 V CB 1.237 33.020 31.823 -0.068 0.000 0.985 123 V HN 0.882 nan 8.190 nan 0.000 0.466 124 H N 4.721 123.689 119.070 -0.170 0.000 2.718 124 H HA 0.372 4.928 4.556 -0.000 0.000 0.295 124 H C -2.701 172.463 175.328 -0.273 0.000 1.051 124 H CA -2.511 53.361 56.048 -0.294 0.000 1.260 124 H CB 1.488 30.875 29.762 -0.624 0.000 1.403 124 H HN 0.432 nan 8.280 nan 0.000 0.488 125 P HA 0.206 nan 4.420 nan 0.000 0.286 125 P C 0.142 177.420 177.300 -0.036 0.000 1.269 125 P CA -0.285 62.766 63.100 -0.081 0.000 0.787 125 P CB 0.958 32.633 31.700 -0.041 0.000 0.920 126 M N 2.697 122.283 119.600 -0.025 0.000 2.754 126 M HA 0.158 4.638 4.480 -0.000 0.000 0.327 126 M C -0.035 176.386 176.300 0.202 0.000 1.288 126 M CA -0.082 55.261 55.300 0.072 0.000 1.324 126 M CB 0.039 32.652 32.600 0.022 0.000 1.169 126 M HN 0.321 nan 8.290 nan 0.000 0.494 127 T N 2.700 117.330 114.554 0.127 0.000 2.734 127 T HA 0.303 4.653 4.350 -0.000 0.000 0.314 127 T C 0.074 174.831 174.700 0.095 0.000 1.057 127 T CA -0.224 61.945 62.100 0.114 0.000 1.047 127 T CB 0.730 69.632 68.868 0.057 0.000 0.991 127 T HN 0.484 nan 8.240 nan 0.000 0.540 128 K N 0.996 121.420 120.400 0.040 0.000 2.622 128 K HA 0.082 4.402 4.320 -0.000 0.000 0.263 128 K C -1.657 174.928 176.600 -0.026 0.000 0.947 128 K CA -0.752 55.507 56.287 -0.047 0.000 0.885 128 K CB 1.776 34.149 32.500 -0.213 0.000 1.362 128 K HN 0.597 nan 8.250 nan 0.000 0.413 129 D N 3.739 124.121 120.400 -0.030 0.000 2.419 129 D HA 0.042 4.682 4.640 -0.000 0.000 0.236 129 D C -2.040 174.272 176.300 0.020 0.000 1.165 129 D CA -0.455 53.545 54.000 -0.000 0.000 0.882 129 D CB 0.392 41.187 40.800 -0.008 0.000 1.201 129 D HN 0.193 nan 8.370 nan 0.000 0.443 130 P HA 0.051 nan 4.420 nan 0.000 0.265 130 P C 0.725 178.147 177.300 0.203 0.000 1.193 130 P CA 0.177 63.377 63.100 0.167 0.000 0.765 130 P CB 0.926 32.748 31.700 0.204 0.000 0.823 131 G N 1.617 110.518 108.800 0.168 0.000 2.278 131 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.210 131 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.210 131 G C 0.424 175.301 174.900 -0.039 0.000 1.000 131 G CA -0.141 44.957 45.100 -0.003 0.000 0.635 131 G HN 0.892 nan 8.290 nan 0.000 0.495 132 G N 0.419 109.199 108.800 -0.032 0.000 2.477 132 G HA2 0.664 4.624 3.960 -0.000 0.000 0.304 132 G HA3 0.664 4.624 3.960 -0.000 0.000 0.304 132 G C -0.027 174.857 174.900 -0.028 0.000 1.175 132 G CA 0.355 45.431 45.100 -0.039 0.000 0.907 132 G HN 1.031 nan 8.290 nan 0.000 0.509 133 H N -1.316 117.615 119.070 -0.232 0.000 3.024 133 H HA 0.529 5.085 4.556 -0.000 0.000 0.305 133 H C -1.681 173.418 175.328 -0.380 0.000 1.506 133 H CA -1.265 54.660 56.048 -0.206 0.000 1.324 133 H CB 0.838 30.579 29.762 -0.035 0.000 1.925 133 H HN 0.414 nan 8.280 nan 0.000 0.661 134 Y N 0.432 120.649 120.300 -0.139 0.000 2.364 134 Y HA 0.328 4.878 4.550 -0.000 0.000 0.340 134 Y C 0.887 176.737 175.900 -0.083 0.000 0.975 134 Y CA -0.577 57.439 58.100 -0.141 0.000 1.089 134 Y CB 1.944 40.398 38.460 -0.010 0.000 1.192 134 Y HN 0.799 nan 8.280 nan 0.000 0.454 135 T N -0.569 113.978 114.554 -0.012 0.000 2.828 135 T HA 0.198 4.548 4.350 -0.000 0.000 0.290 135 T C 0.884 175.619 174.700 0.058 0.000 1.019 135 T CA -0.610 61.491 62.100 0.000 0.000 1.031 135 T CB 0.715 69.546 68.868 -0.062 0.000 1.001 135 T HN 0.471 nan 8.240 nan 0.000 0.531 136 L N 1.206 122.370 121.223 -0.098 0.000 2.141 136 L HA 0.078 4.418 4.340 -0.000 0.000 0.209 136 L C 3.438 180.211 176.870 -0.161 0.000 1.094 136 L CA 2.100 56.747 54.840 -0.321 0.000 0.763 136 L CB -2.015 39.809 42.059 -0.391 0.000 0.908 136 L HN 0.959 nan 8.230 nan 0.000 0.437 137 Q N 0.316 120.064 119.800 -0.088 0.000 1.942 137 Q HA -0.250 4.090 4.340 -0.000 0.000 0.203 137 Q C 2.206 178.190 176.000 -0.027 0.000 0.987 137 Q CA 1.824 57.594 55.803 -0.056 0.000 0.844 137 Q CB -1.286 27.428 28.738 -0.040 0.000 0.911 137 Q HN 0.615 nan 8.270 nan 0.000 0.423 138 E N -0.232 119.970 120.200 0.004 0.000 2.208 138 E HA -0.166 4.184 4.350 -0.000 0.000 0.202 138 E C 1.962 178.591 176.600 0.049 0.000 1.014 138 E CA 1.401 57.826 56.400 0.042 0.000 0.819 138 E CB -0.249 29.503 29.700 0.087 0.000 0.735 138 E HN 0.471 nan 8.360 nan 0.000 0.469 139 V N 0.640 120.578 119.914 0.041 0.000 2.488 139 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 139 V C 2.015 178.049 176.094 -0.099 0.000 1.046 139 V CA 1.453 63.757 62.300 0.007 0.000 1.053 139 V CB -0.324 31.565 31.823 0.110 0.000 0.679 139 V HN 0.210 nan 8.190 nan 0.000 0.458 140 E N 0.076 120.189 120.200 -0.145 0.000 2.110 140 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 140 E C 2.264 178.787 176.600 -0.128 0.000 0.988 140 E CA 1.398 57.652 56.400 -0.243 0.000 0.804 140 E CB -0.058 29.559 29.700 -0.138 0.000 0.745 140 E HN 0.666 nan 8.360 nan 0.000 0.458 141 E N -0.225 119.948 120.200 -0.046 0.000 2.038 141 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 141 E C 2.161 178.771 176.600 0.016 0.000 1.000 141 E CA 1.037 57.434 56.400 -0.005 0.000 0.803 141 E CB -0.267 29.440 29.700 0.013 0.000 0.750 141 E HN 0.305 nan 8.360 nan 0.000 0.448 142 G N 1.257 110.076 108.800 0.032 0.000 2.459 142 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 142 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 142 G C 1.592 176.560 174.900 0.113 0.000 1.183 142 G CA 0.701 45.867 45.100 0.110 0.000 0.776 142 G HN 0.106 nan 8.290 nan 0.000 0.552 143 L N 0.605 121.799 121.223 -0.048 0.000 2.042 143 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 143 L C 3.396 180.303 176.870 0.062 0.000 1.076 143 L CA 1.173 55.957 54.840 -0.093 0.000 0.749 143 L CB -0.334 41.399 42.059 -0.543 0.000 0.893 143 L HN 0.341 nan 8.230 nan 0.000 0.432 144 A N -1.012 121.846 122.820 0.064 0.000 1.872 144 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 144 A C 2.188 179.768 177.584 -0.007 0.000 1.187 144 A CA 1.071 53.196 52.037 0.146 0.000 0.614 144 A CB -0.394 18.688 19.000 0.138 0.000 0.826 144 A HN 0.412 nan 8.150 nan 0.000 0.442 145 Q N -1.525 118.207 119.800 -0.114 0.000 2.291 145 Q HA -0.167 4.173 4.340 -0.000 0.000 0.205 145 Q C 0.585 176.126 176.000 -0.764 0.000 0.970 145 Q CA 1.495 57.039 55.803 -0.431 0.000 0.876 145 Q CB -0.014 28.377 28.738 -0.578 0.000 0.935 145 Q HN 0.951 nan 8.270 nan 0.000 0.455 146 H N -2.041 116.953 119.070 -0.126 0.000 3.398 146 H HA 0.251 4.807 4.556 -0.000 0.000 0.260 146 H C -0.645 174.673 175.328 -0.017 0.000 1.189 146 H CA -0.395 55.535 56.048 -0.196 0.000 1.145 146 H CB 0.670 30.096 29.762 -0.560 0.000 1.599 146 H HN -0.076 nan 8.280 nan 0.000 0.615 147 K N 1.278 121.752 120.400 0.124 0.000 3.540 147 K HA -0.143 4.176 4.320 -0.000 0.000 0.274 147 K C -2.557 174.148 176.600 0.175 0.000 0.890 147 K CA -0.049 56.331 56.287 0.154 0.000 0.701 147 K CB -0.955 31.610 32.500 0.109 0.000 1.523 147 K HN 0.335 nan 8.250 nan 0.000 0.450 148 P HA -0.053 nan 4.420 nan 0.000 0.269 148 P C 0.713 178.124 177.300 0.184 0.000 1.209 148 P CA -0.290 62.940 63.100 0.217 0.000 0.776 148 P CB 1.158 32.981 31.700 0.206 0.000 0.876 149 V N 2.830 122.856 119.914 0.186 0.000 2.992 149 V HA 0.157 4.277 4.120 -0.000 0.000 0.250 149 V C 0.307 176.499 176.094 0.163 0.000 1.090 149 V CA 0.992 63.379 62.300 0.146 0.000 1.101 149 V CB -0.265 31.626 31.823 0.114 0.000 0.743 149 V HN 0.320 nan 8.190 nan 0.000 0.468 150 L N 0.542 121.908 121.223 0.239 0.000 2.422 150 L HA 0.688 5.028 4.340 -0.000 0.000 0.264 150 L C -1.281 175.829 176.870 0.399 0.000 0.984 150 L CA -0.700 54.317 54.840 0.294 0.000 0.819 150 L CB 1.937 44.147 42.059 0.252 0.000 1.330 150 L HN 0.123 nan 8.230 nan 0.000 0.410 151 L N 4.298 125.693 121.223 0.288 0.000 2.365 151 L HA 0.678 5.018 4.340 -0.000 0.000 0.273 151 L C -1.657 175.343 176.870 0.216 0.000 1.000 151 L CA -0.220 54.716 54.840 0.161 0.000 0.819 151 L CB 1.607 43.693 42.059 0.044 0.000 1.284 151 L HN 0.596 nan 8.230 nan 0.000 0.418 152 F N 5.787 125.717 119.950 -0.035 0.000 2.469 152 F HA 0.793 5.320 4.527 -0.000 0.000 0.332 152 F C -1.671 174.041 175.800 -0.146 0.000 1.103 152 F CA -0.703 57.304 58.000 0.011 0.000 0.979 152 F CB 1.245 40.319 39.000 0.124 0.000 1.137 152 F HN 0.392 nan 8.300 nan 0.000 0.463 153 L N 5.057 125.533 121.223 -1.244 0.000 2.464 153 L HA 0.356 4.696 4.340 -0.000 0.000 0.266 153 L C -0.742 175.484 176.870 -1.073 0.000 0.965 153 L CA -0.804 53.410 54.840 -1.043 0.000 0.833 153 L CB 2.617 44.255 42.059 -0.702 0.000 1.296 153 L HN 0.564 nan 8.230 nan 0.000 0.405 154 T N 0.955 115.117 114.554 -0.653 0.000 2.729 154 T HA 0.100 4.450 4.350 -0.000 0.000 0.296 154 T C 0.724 175.347 174.700 -0.129 0.000 0.928 154 T CA -0.207 61.728 62.100 -0.276 0.000 1.045 154 T CB 0.864 69.785 68.868 0.090 0.000 0.902 154 T HN 0.476 nan 8.240 nan 0.000 0.500 155 H N 3.954 122.858 119.070 -0.278 0.000 2.261 155 H HA 0.115 4.671 4.556 -0.000 0.000 0.301 155 H C 1.332 176.578 175.328 -0.137 0.000 1.067 155 H CA 1.476 57.389 56.048 -0.224 0.000 1.297 155 H CB -0.318 29.286 29.762 -0.264 0.000 1.377 155 H HN 0.670 nan 8.280 nan 0.000 0.492 156 G N 1.492 110.216 108.800 -0.127 0.000 2.603 156 G HA2 0.190 4.150 3.960 -0.000 0.000 0.324 156 G HA3 0.190 4.150 3.960 -0.000 0.000 0.324 156 G C -0.761 174.138 174.900 -0.001 0.000 1.178 156 G CA -0.512 44.503 45.100 -0.142 0.000 1.023 156 G HN 0.225 nan 8.290 nan 0.000 0.482 157 E N 2.074 122.336 120.200 0.103 0.000 1.881 157 E HA -0.013 4.336 4.350 -0.000 0.000 0.264 157 E C 1.520 178.268 176.600 0.246 0.000 1.243 157 E CA -0.027 56.529 56.400 0.258 0.000 0.965 157 E CB 0.761 30.598 29.700 0.228 0.000 1.055 157 E HN 0.639 nan 8.360 nan 0.000 0.412 158 S N 1.028 116.933 115.700 0.342 0.000 2.507 158 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 158 S C 1.829 176.589 174.600 0.267 0.000 0.988 158 S CA 0.917 59.282 58.200 0.274 0.000 0.944 158 S CB 0.230 63.600 63.200 0.284 0.000 0.762 158 S HN 0.271 nan 8.310 nan 0.000 0.526 159 S N 1.578 117.454 115.700 0.295 0.000 2.425 159 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 159 S C 1.867 176.456 174.600 -0.018 0.000 1.024 159 S CA 1.357 59.576 58.200 0.031 0.000 0.951 159 S CB -0.422 62.652 63.200 -0.209 0.000 0.796 159 S HN 0.873 nan 8.310 nan 0.000 0.498 160 T N -4.081 110.511 114.554 0.062 0.000 2.958 160 T HA 0.480 4.830 4.350 -0.000 0.000 0.256 160 T C 1.443 176.230 174.700 0.145 0.000 0.983 160 T CA 0.849 63.001 62.100 0.087 0.000 0.924 160 T CB 0.395 69.367 68.868 0.173 0.000 1.136 160 T HN 0.799 nan 8.240 nan 0.000 0.506 161 G N 1.177 110.046 108.800 0.115 0.000 2.175 161 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 161 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 161 G C 0.032 174.984 174.900 0.087 0.000 0.982 161 G CA -0.091 45.073 45.100 0.106 0.000 0.641 161 G HN 0.712 nan 8.290 nan 0.000 0.527 162 V N 1.146 121.114 119.914 0.091 0.000 2.775 162 V HA 0.638 4.758 4.120 -0.000 0.000 0.299 162 V C 0.492 176.599 176.094 0.022 0.000 1.062 162 V CA -0.139 62.190 62.300 0.048 0.000 1.063 162 V CB 1.686 33.549 31.823 0.067 0.000 0.994 162 V HN 0.548 nan 8.190 nan 0.000 0.483 163 L N 4.248 125.460 121.223 -0.017 0.000 2.325 163 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 163 L C -0.204 176.674 176.870 0.013 0.000 1.004 163 L CA 0.061 54.884 54.840 -0.029 0.000 0.823 163 L CB 1.543 43.562 42.059 -0.067 0.000 1.236 163 L HN 0.603 nan 8.230 nan 0.000 0.415 164 Q N 5.451 125.310 119.800 0.099 0.000 2.261 164 Q HA 0.407 4.747 4.340 -0.000 0.000 0.252 164 Q C -2.300 173.761 176.000 0.103 0.000 0.915 164 Q CA -1.577 54.295 55.803 0.116 0.000 0.915 164 Q CB 1.436 30.217 28.738 0.072 0.000 1.204 164 Q HN 0.485 nan 8.270 nan 0.000 0.421 165 P HA 0.200 nan 4.420 nan 0.000 0.285 165 P C -0.084 177.298 177.300 0.136 0.000 1.259 165 P CA -0.058 63.115 63.100 0.122 0.000 0.794 165 P CB 0.695 32.500 31.700 0.176 0.000 0.940 166 L N 0.535 121.790 121.223 0.054 0.000 2.766 166 L HA 0.212 4.552 4.340 -0.000 0.000 0.242 166 L C 0.258 177.309 176.870 0.302 0.000 1.136 166 L CA -0.004 54.867 54.840 0.052 0.000 0.933 166 L CB 0.008 41.931 42.059 -0.227 0.000 1.241 166 L HN 0.270 nan 8.230 nan 0.000 0.522 167 D N 1.186 121.703 120.400 0.194 0.000 2.424 167 D HA 0.261 4.901 4.640 -0.000 0.000 0.244 167 D C 1.219 177.537 176.300 0.030 0.000 1.134 167 D CA 1.414 55.475 54.000 0.101 0.000 0.881 167 D CB 1.539 42.360 40.800 0.035 0.000 1.191 167 D HN 0.268 nan 8.370 nan 0.000 0.445 168 G N 1.723 110.506 108.800 -0.029 0.000 2.217 168 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.246 168 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.246 168 G C 0.929 175.694 174.900 -0.225 0.000 0.990 168 G CA -0.100 44.904 45.100 -0.160 0.000 0.627 168 G HN 0.458 nan 8.290 nan 0.000 0.522 169 F N 1.030 120.964 119.950 -0.026 0.000 2.407 169 F HA 0.223 4.750 4.527 -0.000 0.000 0.299 169 F C 2.753 178.552 175.800 -0.001 0.000 1.097 169 F CA 1.407 59.391 58.000 -0.027 0.000 1.422 169 F CB -0.159 38.807 39.000 -0.056 0.000 1.067 169 F HN 0.122 nan 8.300 nan 0.000 0.539 170 R N 0.645 121.228 120.500 0.139 0.000 2.096 170 R HA -0.198 4.142 4.340 -0.000 0.000 0.229 170 R C 2.001 178.370 176.300 0.115 0.000 1.134 170 R CA 2.003 58.168 56.100 0.109 0.000 0.917 170 R CB -0.610 29.724 30.300 0.056 0.000 0.832 170 R HN 0.141 nan 8.270 nan 0.000 0.430 171 E N 0.502 120.738 120.200 0.060 0.000 2.160 171 E HA -0.297 4.053 4.350 -0.000 0.000 0.237 171 E C 1.810 178.476 176.600 0.109 0.000 1.069 171 E CA 2.146 58.575 56.400 0.050 0.000 0.950 171 E CB -0.561 29.132 29.700 -0.012 0.000 0.832 171 E HN 0.108 nan 8.360 nan 0.000 0.496 172 L N 0.315 121.572 121.223 0.057 0.000 1.971 172 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 172 L C 2.370 179.354 176.870 0.192 0.000 1.072 172 L CA 1.972 56.862 54.840 0.083 0.000 0.758 172 L CB -0.836 41.169 42.059 -0.090 0.000 0.889 172 L HN 0.401 nan 8.230 nan 0.000 0.433 173 C N -1.053 118.344 119.300 0.162 0.000 2.403 173 C HA -0.208 4.252 4.460 -0.000 0.000 0.279 173 C C 2.763 177.875 174.990 0.204 0.000 1.269 173 C CA 1.046 60.170 59.018 0.178 0.000 1.774 173 C CB -1.439 26.397 27.740 0.160 0.000 1.993 173 C HN 0.644 nan 8.230 nan 0.000 0.496 174 H N 0.684 119.833 119.070 0.132 0.000 2.372 174 H HA 0.028 4.584 4.556 -0.000 0.000 0.301 174 H C 2.241 177.636 175.328 0.111 0.000 1.065 174 H CA 1.098 57.208 56.048 0.103 0.000 1.364 174 H CB -0.235 29.567 29.762 0.067 0.000 1.406 174 H HN 0.373 nan 8.280 nan 0.000 0.521 175 R N -0.328 120.342 120.500 0.284 0.000 2.355 175 R HA -0.158 4.182 4.340 -0.000 0.000 0.219 175 R C 0.259 176.553 176.300 -0.011 0.000 1.107 175 R CA 0.956 57.159 56.100 0.172 0.000 1.021 175 R CB 0.027 30.468 30.300 0.234 0.000 0.852 175 R HN 0.418 nan 8.270 nan 0.000 0.475 176 Y N -1.175 119.121 120.300 -0.006 0.000 2.717 176 Y HA 0.125 4.675 4.550 -0.000 0.000 0.250 176 Y C 0.900 176.780 175.900 -0.032 0.000 1.149 176 Y CA 0.111 58.205 58.100 -0.009 0.000 1.211 176 Y CB 0.663 39.136 38.460 0.022 0.000 1.289 176 Y HN -0.051 nan 8.280 nan 0.000 0.552 177 K N -0.394 120.004 120.400 -0.002 0.000 3.016 177 K HA -0.255 4.065 4.320 -0.000 0.000 0.262 177 K C -0.064 176.562 176.600 0.044 0.000 1.043 177 K CA 1.017 57.275 56.287 -0.050 0.000 0.761 177 K CB -2.685 nan 32.500 nan 0.000 1.230 177 K HN 0.485 nan 8.250 nan 0.000 0.485 178 C N 0.785 120.143 119.300 0.097 0.000 2.329 178 C HA 0.768 5.228 4.460 -0.000 0.000 0.329 178 C C 0.735 175.791 174.990 0.111 0.000 1.275 178 C CA -1.103 57.986 59.018 0.119 0.000 1.726 178 C CB 0.043 27.866 27.740 0.139 0.000 2.291 178 C HN 0.663 nan 8.230 nan 0.000 0.514 179 L N 5.246 126.539 121.223 0.116 0.000 2.426 179 L HA 0.309 4.649 4.340 -0.000 0.000 0.271 179 L C -0.046 176.896 176.870 0.120 0.000 1.169 179 L CA -0.309 54.601 54.840 0.117 0.000 0.836 179 L CB 0.733 42.866 42.059 0.123 0.000 1.112 179 L HN 0.533 nan 8.230 nan 0.000 0.465 180 L N 4.886 126.165 121.223 0.094 0.000 2.262 180 L HA 0.430 4.770 4.340 -0.000 0.000 0.288 180 L C -0.738 176.153 176.870 0.036 0.000 1.035 180 L CA -0.242 54.629 54.840 0.052 0.000 0.820 180 L CB 1.343 43.416 42.059 0.024 0.000 1.204 180 L HN 0.415 nan 8.230 nan 0.000 0.424 181 L N 6.738 127.998 121.223 0.063 0.000 2.280 181 L HA 0.702 5.042 4.340 -0.000 0.000 0.287 181 L C -1.209 175.636 176.870 -0.042 0.000 1.023 181 L CA -0.111 54.790 54.840 0.102 0.000 0.819 181 L CB 1.562 43.802 42.059 0.302 0.000 1.212 181 L HN 0.380 nan 8.230 nan 0.000 0.420 182 V N 4.324 124.154 119.914 -0.141 0.000 2.604 182 V HA 0.404 4.524 4.120 -0.000 0.000 0.305 182 V C -0.731 175.116 176.094 -0.411 0.000 1.043 182 V CA -0.722 61.378 62.300 -0.334 0.000 0.888 182 V CB 1.861 33.457 31.823 -0.379 0.000 0.995 182 V HN 0.760 nan 8.190 nan 0.000 0.429 183 D N 2.973 123.082 120.400 -0.485 0.000 2.313 183 D HA 0.227 4.867 4.640 -0.000 0.000 0.239 183 D C 0.460 176.440 176.300 -0.533 0.000 1.142 183 D CA -0.062 53.497 54.000 -0.735 0.000 0.847 183 D CB 1.762 42.401 40.800 -0.269 0.000 1.082 183 D HN 0.611 nan 8.370 nan 0.000 0.480 184 S N 2.175 117.524 115.700 -0.585 0.000 2.711 184 S HA 0.107 4.577 4.470 -0.000 0.000 0.247 184 S C 1.397 175.845 174.600 -0.253 0.000 1.079 184 S CA -0.460 57.553 58.200 -0.311 0.000 1.050 184 S CB 0.210 63.260 63.200 -0.251 0.000 0.885 184 S HN 0.238 nan 8.310 nan 0.000 0.498 185 V N 1.556 121.283 119.914 -0.312 0.000 2.343 185 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 185 V C 2.896 178.896 176.094 -0.156 0.000 1.051 185 V CA 2.327 64.510 62.300 -0.194 0.000 1.036 185 V CB -1.032 30.650 31.823 -0.235 0.000 0.654 185 V HN 0.756 nan 8.190 nan 0.000 0.451 186 A N -0.148 122.552 122.820 -0.199 0.000 2.095 186 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 186 A C 2.377 179.862 177.584 -0.164 0.000 1.162 186 A CA 1.238 53.191 52.037 -0.141 0.000 0.753 186 A CB -0.239 18.693 19.000 -0.114 0.000 0.840 186 A HN 0.629 nan 8.150 nan 0.000 0.468 187 S N -0.750 114.809 115.700 -0.236 0.000 2.456 187 S HA 0.152 4.622 4.470 -0.000 0.000 0.224 187 S C 0.647 175.120 174.600 -0.212 0.000 1.035 187 S CA -0.091 57.910 58.200 -0.330 0.000 0.940 187 S CB -0.752 62.026 63.200 -0.705 0.000 0.799 187 S HN 0.364 nan 8.310 nan 0.000 0.508 188 L N 3.463 124.621 121.223 -0.109 0.000 2.706 188 L HA 0.350 4.690 4.340 -0.000 0.000 0.282 188 L C 1.349 178.221 176.870 0.003 0.000 1.219 188 L CA 1.550 56.394 54.840 0.007 0.000 0.935 188 L CB -0.615 41.499 42.059 0.092 0.000 1.204 188 L HN 0.658 nan 8.230 nan 0.000 0.491 189 G N 2.855 111.711 108.800 0.093 0.000 2.253 189 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 189 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 189 G C 0.831 175.649 174.900 -0.137 0.000 0.998 189 G CA 0.384 45.519 45.100 0.058 0.000 0.621 189 G HN 1.338 nan 8.290 nan 0.000 0.524 190 G N -0.565 108.048 108.800 -0.312 0.000 2.939 190 G HA2 0.525 4.485 3.960 -0.000 0.000 0.216 190 G HA3 0.525 4.485 3.960 -0.000 0.000 0.216 190 G C 0.513 175.257 174.900 -0.260 0.000 1.125 190 G CA 1.674 46.419 45.100 -0.591 0.000 0.766 190 G HN 1.710 nan 8.290 nan 0.000 0.541 191 T N -2.455 111.880 114.554 -0.364 0.000 2.889 191 T HA 0.549 4.899 4.350 -0.000 0.000 0.315 191 T C -3.512 170.508 174.700 -1.133 0.000 1.291 191 T CA -1.614 60.115 62.100 -0.618 0.000 1.028 191 T CB 2.504 71.121 68.868 -0.418 0.000 1.235 191 T HN -0.199 nan 8.240 nan 0.000 0.491 192 P HA 0.470 nan 4.420 nan 0.000 0.265 192 P C -1.094 175.768 177.300 -0.730 0.000 1.187 192 P CA -0.274 61.733 63.100 -1.821 0.000 0.766 192 P CB 0.296 31.354 31.700 -1.070 0.000 0.820 193 L N 4.544 125.365 121.223 -0.670 0.000 2.592 193 L HA 0.501 4.841 4.340 -0.000 0.000 0.258 193 L C -2.069 174.554 176.870 -0.412 0.000 0.926 193 L CA -0.403 54.267 54.840 -0.283 0.000 0.885 193 L CB 1.361 43.369 42.059 -0.085 0.000 1.380 193 L HN 0.260 nan 8.230 nan 0.000 0.415 194 Y N 5.023 125.311 120.300 -0.020 0.000 2.317 194 Y HA 0.367 4.917 4.550 -0.000 0.000 0.329 194 Y C 0.891 176.759 175.900 -0.053 0.000 1.101 194 Y CA -0.845 57.258 58.100 0.006 0.000 1.228 194 Y CB 1.460 39.938 38.460 0.030 0.000 1.123 194 Y HN 0.569 nan 8.280 nan 0.000 0.457 195 M N 0.574 120.198 119.600 0.041 0.000 2.539 195 M HA -0.304 4.176 4.480 -0.000 0.000 0.265 195 M C 0.996 177.313 176.300 0.028 0.000 1.064 195 M CA 2.381 57.668 55.300 -0.021 0.000 1.077 195 M CB -0.175 32.410 32.600 -0.025 0.000 1.246 195 M HN 0.687 nan 8.290 nan 0.000 0.470 196 D N -0.334 120.102 120.400 0.059 0.000 2.137 196 D HA -0.177 4.463 4.640 -0.000 0.000 0.189 196 D C 1.944 178.265 176.300 0.035 0.000 0.998 196 D CA 1.459 55.489 54.000 0.050 0.000 0.839 196 D CB -0.596 40.239 40.800 0.058 0.000 0.962 196 D HN 0.297 nan 8.370 nan 0.000 0.446 197 R N -0.008 120.516 120.500 0.039 0.000 2.140 197 R HA -0.172 4.168 4.340 -0.000 0.000 0.250 197 R C 2.016 178.305 176.300 -0.019 0.000 1.150 197 R CA 1.397 57.484 56.100 -0.023 0.000 0.966 197 R CB -0.210 30.016 30.300 -0.123 0.000 0.869 197 R HN 0.384 nan 8.270 nan 0.000 0.445 198 Q N -1.045 118.765 119.800 0.017 0.000 2.320 198 Q HA 0.111 4.451 4.340 -0.000 0.000 0.201 198 Q C 0.203 176.210 176.000 0.013 0.000 0.910 198 Q CA 0.243 56.051 55.803 0.009 0.000 0.946 198 Q CB 1.120 29.861 28.738 0.006 0.000 1.062 198 Q HN 0.512 nan 8.270 nan 0.000 0.503 199 G N 1.944 110.754 108.800 0.017 0.000 2.359 199 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.298 199 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.298 199 G C -0.198 174.715 174.900 0.023 0.000 1.030 199 G CA 0.040 45.159 45.100 0.031 0.000 1.149 199 G HN 0.325 nan 8.290 nan 0.000 0.512 200 I N 0.186 120.750 120.570 -0.010 0.000 2.359 200 I HA 0.239 4.409 4.170 -0.000 0.000 0.294 200 I C 0.739 176.854 176.117 -0.004 0.000 0.987 200 I CA -0.877 60.398 61.300 -0.041 0.000 1.225 200 I CB 1.245 39.170 38.000 -0.125 0.000 1.366 200 I HN 0.077 nan 8.210 nan 0.000 0.466 201 D N 5.519 125.936 120.400 0.027 0.000 2.183 201 D HA 0.119 4.759 4.640 -0.000 0.000 0.205 201 D C 0.145 176.490 176.300 0.075 0.000 0.962 201 D CA 1.482 55.528 54.000 0.077 0.000 0.849 201 D CB 0.649 41.515 40.800 0.110 0.000 0.978 201 D HN 0.247 nan 8.370 nan 0.000 0.488 202 I N 1.119 121.700 120.570 0.018 0.000 2.500 202 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 202 I C -1.008 175.037 176.117 -0.121 0.000 1.063 202 I CA -0.648 60.605 61.300 -0.079 0.000 1.062 202 I CB 2.485 40.488 38.000 0.006 0.000 1.223 202 I HN -0.237 nan 8.210 nan 0.000 0.435 203 L N 8.563 129.657 121.223 -0.215 0.000 2.365 203 L HA 0.783 5.123 4.340 -0.000 0.000 0.273 203 L C -1.436 175.340 176.870 -0.157 0.000 1.000 203 L CA -0.433 54.206 54.840 -0.334 0.000 0.819 203 L CB 1.432 43.089 42.059 -0.670 0.000 1.284 203 L HN 0.553 nan 8.230 nan 0.000 0.418 204 Y N 1.789 121.975 120.300 -0.189 0.000 2.571 204 Y HA 0.853 5.402 4.550 -0.000 0.000 0.341 204 Y C -0.992 174.937 175.900 0.049 0.000 1.076 204 Y CA -0.882 57.228 58.100 0.015 0.000 1.029 204 Y CB 1.507 39.941 38.460 -0.043 0.000 1.308 204 Y HN 0.650 nan 8.280 nan 0.000 0.461 205 S N 0.908 116.766 115.700 0.263 0.000 2.638 205 S HA 0.852 5.322 4.470 -0.000 0.000 0.274 205 S C -0.574 174.116 174.600 0.149 0.000 1.157 205 S CA -0.195 58.077 58.200 0.120 0.000 0.826 205 S CB 1.441 64.754 63.200 0.189 0.000 1.139 205 S HN 1.483 nan 8.310 nan 0.000 0.474 206 G N 0.469 109.312 108.800 0.072 0.000 2.511 206 G HA2 0.476 4.436 3.960 -0.000 0.000 0.316 206 G HA3 0.476 4.436 3.960 -0.000 0.000 0.316 206 G C 0.792 175.725 174.900 0.055 0.000 1.210 206 G CA 0.118 45.257 45.100 0.066 0.000 0.969 206 G HN 1.039 nan 8.290 nan 0.000 0.492 207 S N -1.355 114.378 115.700 0.055 0.000 2.497 207 S HA 0.057 4.527 4.470 -0.000 0.000 0.218 207 S C 1.132 175.765 174.600 0.054 0.000 1.023 207 S CA 0.208 58.439 58.200 0.052 0.000 0.913 207 S CB -0.135 63.100 63.200 0.058 0.000 0.800 207 S HN 0.788 nan 8.310 nan 0.000 0.505 211 L N 1.064 122.330 121.223 0.071 0.000 2.313 211 L HA 0.222 4.562 4.340 -0.000 0.000 0.214 211 L C 0.710 177.618 176.870 0.064 0.000 1.119 211 L CA 2.144 57.023 54.840 0.065 0.000 0.809 211 L CB -1.229 40.861 42.059 0.052 0.000 0.933 211 L HN 0.589 nan 8.230 nan 0.000 0.449 212 N N -1.971 116.769 118.700 0.066 0.000 2.776 212 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 212 N C 0.205 175.749 175.510 0.057 0.000 1.112 212 N CA 0.316 53.402 53.050 0.061 0.000 0.733 212 N CB -1.137 37.386 38.487 0.059 0.000 1.097 212 N HN 0.434 nan 8.380 nan 0.000 0.558 213 A N 0.458 123.313 122.820 0.058 0.000 2.256 213 A HA 0.732 5.052 4.320 -0.000 0.000 0.318 213 A C -2.162 175.458 177.584 0.061 0.000 1.103 213 A CA -1.252 50.821 52.037 0.060 0.000 0.860 213 A CB 0.808 19.846 19.000 0.062 0.000 1.182 213 A HN -0.001 nan 8.150 nan 0.000 0.501 214 P HA 0.310 nan 4.420 nan 0.000 0.274 214 P C -2.707 174.632 177.300 0.065 0.000 1.231 214 P CA -1.228 61.909 63.100 0.061 0.000 0.790 214 P CB -0.270 31.465 31.700 0.059 0.000 0.951 215 P HA 0.180 nan 4.420 nan 0.000 0.270 215 P C 0.968 178.313 177.300 0.074 0.000 1.223 215 P CA 0.787 63.930 63.100 0.070 0.000 0.785 215 P CB 0.042 31.784 31.700 0.071 0.000 0.923 216 G N -0.609 108.240 108.800 0.082 0.000 2.545 216 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.195 216 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.195 216 G C 0.110 175.072 174.900 0.104 0.000 1.009 216 G CA 0.258 45.412 45.100 0.091 0.000 0.703 216 G HN 0.872 nan 8.290 nan 0.000 0.479 217 T N -0.748 113.864 114.554 0.096 0.000 2.930 217 T HA 0.841 5.191 4.350 -0.000 0.000 0.290 217 T C -0.249 174.496 174.700 0.075 0.000 1.052 217 T CA 0.421 62.579 62.100 0.097 0.000 1.017 217 T CB 2.307 71.238 68.868 0.105 0.000 1.137 217 T HN 1.617 nan 8.240 nan 0.000 0.511 218 S N 0.445 116.178 115.700 0.055 0.000 2.570 218 S HA 0.697 5.167 4.470 -0.000 0.000 0.270 218 S C -1.104 173.500 174.600 0.007 0.000 1.149 218 S CA -1.186 57.046 58.200 0.054 0.000 0.837 218 S CB 0.908 64.156 63.200 0.081 0.000 1.124 218 S HN 0.845 nan 8.310 nan 0.000 0.465 219 L N 1.963 123.203 121.223 0.029 0.000 2.334 219 L HA 0.757 5.097 4.340 -0.000 0.000 0.275 219 L C -0.460 176.465 176.870 0.093 0.000 1.036 219 L CA -0.909 53.897 54.840 -0.057 0.000 0.807 219 L CB 1.332 43.258 42.059 -0.221 0.000 1.231 219 L HN 0.781 nan 8.230 nan 0.000 0.438 220 I N 0.809 121.382 120.570 0.006 0.000 2.841 220 I HA 0.472 4.642 4.170 -0.000 0.000 0.298 220 I C -1.268 174.845 176.117 -0.005 0.000 1.304 220 I CA 0.064 61.395 61.300 0.051 0.000 1.019 220 I CB 2.484 40.418 38.000 -0.109 0.000 1.282 220 I HN 0.655 nan 8.210 nan 0.000 0.432 221 S N 5.304 120.964 115.700 -0.068 0.000 2.546 221 S HA 0.720 5.190 4.470 -0.000 0.000 0.272 221 S C -1.662 172.793 174.600 -0.243 0.000 1.140 221 S CA -0.350 57.836 58.200 -0.022 0.000 0.920 221 S CB 0.969 64.322 63.200 0.255 0.000 1.083 221 S HN 0.370 nan 8.310 nan 0.000 0.476 222 F N 2.687 122.695 119.950 0.098 0.000 2.495 222 F HA 0.525 5.052 4.527 -0.000 0.000 0.327 222 F C 0.989 176.831 175.800 0.069 0.000 1.103 222 F CA -0.628 57.419 58.000 0.079 0.000 0.949 222 F CB 2.085 41.130 39.000 0.074 0.000 1.142 222 F HN 0.613 nan 8.300 nan 0.000 0.457 223 S N 0.398 116.241 115.700 0.239 0.000 2.634 223 S HA 0.143 4.613 4.470 -0.000 0.000 0.261 223 S C 0.633 175.317 174.600 0.140 0.000 1.271 223 S CA -0.620 57.672 58.200 0.153 0.000 0.985 223 S CB 0.864 64.134 63.200 0.116 0.000 0.968 223 S HN 0.604 nan 8.310 nan 0.000 0.568 224 D N 0.622 121.078 120.400 0.093 0.000 2.149 224 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 224 D C 1.808 178.148 176.300 0.067 0.000 0.990 224 D CA 1.354 55.392 54.000 0.062 0.000 0.839 224 D CB -0.197 40.628 40.800 0.042 0.000 0.948 224 D HN 0.570 nan 8.370 nan 0.000 0.460 225 K N 0.477 120.926 120.400 0.083 0.000 1.978 225 K HA -0.108 4.212 4.320 -0.000 0.000 0.214 225 K C 2.180 178.834 176.600 0.091 0.000 1.049 225 K CA 1.259 57.595 56.287 0.082 0.000 0.939 225 K CB -0.252 32.304 32.500 0.092 0.000 0.721 225 K HN 0.025 nan 8.250 nan 0.000 0.441 226 A N 1.989 124.886 122.820 0.127 0.000 1.903 226 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 226 A C 1.968 179.607 177.584 0.091 0.000 1.191 226 A CA 1.959 54.086 52.037 0.150 0.000 0.638 226 A CB -0.540 18.639 19.000 0.299 0.000 0.823 226 A HN 0.270 nan 8.150 nan 0.000 0.451 227 K N -0.510 119.947 120.400 0.096 0.000 1.988 227 K HA -0.241 4.079 4.320 -0.000 0.000 0.221 227 K C 2.187 178.861 176.600 0.123 0.000 1.053 227 K CA 2.057 58.398 56.287 0.090 0.000 0.959 227 K CB -0.326 32.190 32.500 0.027 0.000 0.728 227 K HN 0.456 nan 8.250 nan 0.000 0.447 228 K N 0.942 121.383 120.400 0.070 0.000 2.032 228 K HA -0.234 4.086 4.320 -0.000 0.000 0.218 228 K C 2.138 178.781 176.600 0.072 0.000 1.054 228 K CA 1.607 57.935 56.287 0.068 0.000 0.941 228 K CB -0.186 32.337 32.500 0.038 0.000 0.720 228 K HN 0.122 nan 8.250 nan 0.000 0.449 229 K N 0.489 120.917 120.400 0.047 0.000 2.013 229 K HA -0.231 4.089 4.320 -0.000 0.000 0.225 229 K C 2.208 178.804 176.600 -0.007 0.000 1.056 229 K CA 2.110 58.410 56.287 0.021 0.000 0.971 229 K CB -0.429 32.082 32.500 0.019 0.000 0.731 229 K HN 0.223 nan 8.250 nan 0.000 0.450 230 M N -0.854 118.724 119.600 -0.037 0.000 2.106 230 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 230 M C 1.981 178.171 176.300 -0.184 0.000 1.068 230 M CA 1.771 56.984 55.300 -0.145 0.000 1.100 230 M CB -0.309 32.142 32.600 -0.247 0.000 1.351 230 M HN 0.191 nan 8.290 nan 0.000 0.404 231 Y N -0.998 119.240 120.300 -0.104 0.000 2.544 231 Y HA -0.032 4.518 4.550 -0.000 0.000 0.286 231 Y C 2.502 178.364 175.900 -0.063 0.000 1.141 231 Y CA 1.054 59.103 58.100 -0.086 0.000 1.299 231 Y CB 0.016 38.428 38.460 -0.080 0.000 1.030 231 Y HN 0.304 nan 8.280 nan 0.000 0.543 232 S N -1.099 114.636 115.700 0.059 0.000 2.539 232 S HA 0.189 4.659 4.470 -0.000 0.000 0.221 232 S C 0.596 175.190 174.600 -0.011 0.000 0.987 232 S CA -0.561 57.656 58.200 0.027 0.000 0.929 232 S CB -0.041 63.177 63.200 0.030 0.000 0.832 232 S HN 0.103 nan 8.310 nan 0.000 0.492 233 R N 1.688 122.163 120.500 -0.041 0.000 2.583 233 R HA 0.123 4.463 4.340 -0.000 0.000 0.274 233 R C 0.818 177.085 176.300 -0.056 0.000 0.998 233 R CA 0.088 56.152 56.100 -0.060 0.000 1.081 233 R CB 0.368 30.608 30.300 -0.100 0.000 0.940 233 R HN 0.131 nan 8.270 nan 0.000 0.413 234 K N 1.007 121.378 120.400 -0.048 0.000 2.323 234 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 234 K C 0.241 176.806 176.600 -0.058 0.000 1.043 234 K CA 0.786 57.048 56.287 -0.041 0.000 0.997 234 K CB 0.645 33.129 32.500 -0.027 0.000 0.807 234 K HN 0.537 nan 8.250 nan 0.000 0.497 235 T N 1.666 116.170 114.554 -0.083 0.000 2.867 235 T HA 0.260 4.610 4.350 -0.000 0.000 0.282 235 T C -0.031 174.577 174.700 -0.153 0.000 1.000 235 T CA -0.508 61.519 62.100 -0.121 0.000 1.042 235 T CB 2.043 70.818 68.868 -0.156 0.000 0.973 235 T HN -0.138 nan 8.240 nan 0.000 0.465 236 K N 3.661 123.965 120.400 -0.161 0.000 2.297 236 K HA 0.250 4.570 4.320 -0.000 0.000 0.286 236 K C -2.102 174.344 176.600 -0.258 0.000 1.053 236 K CA -1.666 54.533 56.287 -0.146 0.000 0.940 236 K CB 0.522 32.979 32.500 -0.072 0.000 1.019 236 K HN 0.393 nan 8.250 nan 0.000 0.475 237 P HA -0.060 nan 4.420 nan 0.000 0.268 237 P C 0.175 177.351 177.300 -0.207 0.000 1.205 237 P CA 0.164 63.113 63.100 -0.252 0.000 0.771 237 P CB 0.384 32.008 31.700 -0.127 0.000 0.858 238 F N -0.109 119.845 119.950 0.007 0.000 2.236 238 F HA -0.154 4.373 4.527 -0.000 0.000 0.302 238 F C 1.893 177.719 175.800 0.043 0.000 1.073 238 F CA 1.206 59.218 58.000 0.020 0.000 1.336 238 F CB -0.376 38.627 39.000 0.005 0.000 1.040 238 F HN 0.259 nan 8.300 nan 0.000 0.507 239 S N -1.160 114.653 115.700 0.189 0.000 2.578 239 S HA 0.285 4.755 4.470 -0.000 0.000 0.283 239 S C 0.346 175.044 174.600 0.163 0.000 1.195 239 S CA -0.745 57.555 58.200 0.167 0.000 1.050 239 S CB 1.071 64.351 63.200 0.133 0.000 1.012 239 S HN 0.193 nan 8.310 nan 0.000 0.511 240 F N 3.772 123.751 119.950 0.049 0.000 2.490 240 F HA 0.217 4.744 4.527 -0.000 0.000 0.280 240 F C 1.614 177.464 175.800 0.084 0.000 1.030 240 F CA 0.351 58.356 58.000 0.009 0.000 1.367 240 F CB -0.575 38.384 39.000 -0.069 0.000 1.131 240 F HN 0.803 nan 8.300 nan 0.000 0.632 241 Y N 1.353 121.683 120.300 0.051 0.000 2.193 241 Y HA -0.146 4.404 4.550 -0.000 0.000 0.285 241 Y C 1.276 177.151 175.900 -0.041 0.000 1.166 241 Y CA 1.986 60.046 58.100 -0.067 0.000 1.181 241 Y CB -0.343 38.075 38.460 -0.070 0.000 0.976 241 Y HN 0.126 nan 8.280 nan 0.000 0.520 242 L N 0.027 121.259 121.223 0.016 0.000 2.769 242 L HA 0.117 4.457 4.340 -0.000 0.000 0.240 242 L C 0.310 177.118 176.870 -0.103 0.000 1.163 242 L CA -0.173 54.627 54.840 -0.067 0.000 0.962 242 L CB -0.176 41.896 42.059 0.022 0.000 1.258 242 L HN 0.028 nan 8.230 nan 0.000 0.513 243 D N 1.252 121.557 120.400 -0.158 0.000 2.450 243 D HA -0.079 4.561 4.640 -0.000 0.000 0.247 243 D C 0.997 177.184 176.300 -0.188 0.000 1.162 243 D CA 0.101 54.005 54.000 -0.160 0.000 0.879 243 D CB 1.572 42.284 40.800 -0.146 0.000 1.163 243 D HN 0.054 nan 8.370 nan 0.000 0.472 244 I N 4.814 125.264 120.570 -0.201 0.000 2.546 244 I HA -0.140 4.030 4.170 -0.000 0.000 0.255 244 I C 2.129 178.117 176.117 -0.216 0.000 1.163 244 I CA 1.093 62.261 61.300 -0.221 0.000 1.457 244 I CB 0.019 37.806 38.000 -0.354 0.000 1.092 244 I HN 0.382 nan 8.210 nan 0.000 0.434 245 K N -0.853 119.373 120.400 -0.291 0.000 2.057 245 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 245 K C 1.933 178.422 176.600 -0.186 0.000 1.050 245 K CA 1.885 57.989 56.287 -0.305 0.000 0.935 245 K CB -0.293 31.965 32.500 -0.404 0.000 0.715 245 K HN 0.319 nan 8.250 nan 0.000 0.439 246 W N 0.768 121.870 121.300 -0.330 0.000 2.379 246 W HA -0.141 4.519 4.660 -0.000 0.000 0.307 246 W C 1.848 178.165 176.519 -0.336 0.000 1.200 246 W CA 0.242 57.340 57.345 -0.413 0.000 1.297 246 W CB -0.437 28.503 29.460 -0.865 0.000 1.140 246 W HN 0.001 nan 8.180 nan 0.000 0.507 247 L N 0.550 121.700 121.223 -0.121 0.000 1.989 247 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 247 L C 2.506 179.528 176.870 0.253 0.000 1.071 247 L CA 2.317 57.208 54.840 0.084 0.000 0.749 247 L CB -1.840 40.216 42.059 -0.005 0.000 0.890 247 L HN 0.033 nan 8.230 nan 0.000 0.431 248 A N -0.395 122.503 122.820 0.131 0.000 1.892 248 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 248 A C 2.240 179.928 177.584 0.174 0.000 1.188 248 A CA 2.191 54.326 52.037 0.163 0.000 0.631 248 A CB -0.970 18.125 19.000 0.158 0.000 0.822 248 A HN 0.647 nan 8.150 nan 0.000 0.447 249 N N -1.231 117.542 118.700 0.122 0.000 2.058 249 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 249 N C 1.764 177.349 175.510 0.126 0.000 1.037 249 N CA 1.966 55.065 53.050 0.081 0.000 0.848 249 N CB -0.391 38.098 38.487 0.003 0.000 1.021 249 N HN 0.385 nan 8.380 nan 0.000 0.422 250 F N 0.489 120.481 119.950 0.071 0.000 2.161 250 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 250 F C 1.160 176.906 175.800 -0.089 0.000 1.089 250 F CA 1.077 59.089 58.000 0.020 0.000 1.282 250 F CB -0.643 38.416 39.000 0.099 0.000 1.010 250 F HN 0.102 nan 8.300 nan 0.000 0.485 251 W N 0.919 122.164 121.300 -0.093 0.000 3.434 251 W HA 0.334 4.994 4.660 -0.000 0.000 0.297 251 W C 1.576 177.987 176.519 -0.180 0.000 1.295 251 W CA 0.795 58.037 57.345 -0.172 0.000 1.731 251 W CB -0.613 28.840 29.460 -0.012 0.000 1.070 251 W HN 0.263 nan 8.180 nan 0.000 0.726 252 G N -0.622 108.121 108.800 -0.095 0.000 2.198 252 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 252 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 252 G C 0.481 175.379 174.900 -0.004 0.000 1.042 252 G CA 0.282 45.321 45.100 -0.102 0.000 0.791 252 G HN 0.375 nan 8.290 nan 0.000 0.502 253 C N -0.439 118.888 119.300 0.046 0.000 2.799 253 C HA 0.325 4.785 4.460 -0.000 0.000 0.267 253 C C 1.242 176.236 174.990 0.007 0.000 1.257 253 C CA -0.173 58.874 59.018 0.048 0.000 1.702 253 C CB -0.442 27.356 27.740 0.096 0.000 1.934 253 C HN 0.563 nan 8.230 nan 0.000 0.594 254 D N 1.118 121.515 120.400 -0.006 0.000 2.539 254 D HA 0.155 4.795 4.640 -0.000 0.000 0.280 254 D C 0.793 177.067 176.300 -0.043 0.000 1.208 254 D CA -0.032 53.950 54.000 -0.030 0.000 1.088 254 D CB 0.311 41.098 40.800 -0.022 0.000 1.149 254 D HN 0.319 nan 8.370 nan 0.000 0.596 255 D N -1.239 119.133 120.400 -0.046 0.000 2.441 255 D HA -0.031 4.609 4.640 -0.000 0.000 0.210 255 D C 0.023 176.299 176.300 -0.041 0.000 1.102 255 D CA -0.109 53.865 54.000 -0.043 0.000 0.840 255 D CB 0.475 41.249 40.800 -0.043 0.000 0.990 255 D HN 0.020 nan 8.370 nan 0.000 0.505 256 Q N 1.580 121.354 119.800 -0.042 0.000 2.259 256 Q HA 0.420 4.760 4.340 -0.000 0.000 0.246 256 Q C -2.232 173.743 176.000 -0.042 0.000 0.920 256 Q CA -1.865 53.915 55.803 -0.040 0.000 0.895 256 Q CB 1.037 29.747 28.738 -0.046 0.000 1.220 256 Q HN 0.057 nan 8.270 nan 0.000 0.439 257 P HA 0.078 nan 4.420 nan 0.000 0.270 257 P C -0.594 176.692 177.300 -0.023 0.000 1.223 257 P CA -0.024 63.058 63.100 -0.029 0.000 0.785 257 P CB 0.530 32.231 31.700 0.001 0.000 0.923 258 R N 1.814 122.282 120.500 -0.054 0.000 2.351 258 R HA 0.217 4.557 4.340 -0.000 0.000 0.318 258 R C 0.278 176.689 176.300 0.186 0.000 1.055 258 R CA 0.183 56.276 56.100 -0.012 0.000 0.968 258 R CB -0.038 30.092 30.300 -0.282 0.000 0.974 258 R HN 0.491 nan 8.270 nan 0.000 0.439 259 M N 2.847 122.595 119.600 0.246 0.000 2.409 259 M HA 0.140 4.620 4.480 -0.000 0.000 0.329 259 M C -0.457 176.106 176.300 0.437 0.000 1.180 259 M CA -0.860 54.618 55.300 0.298 0.000 1.053 259 M CB 1.239 33.947 32.600 0.180 0.000 1.586 259 M HN 0.443 nan 8.290 nan 0.000 0.461 260 Y N 2.320 122.793 120.300 0.288 0.000 2.402 260 Y HA 0.057 4.607 4.550 -0.000 0.000 0.333 260 Y C 0.472 176.527 175.900 0.259 0.000 1.076 260 Y CA 0.731 58.918 58.100 0.145 0.000 1.299 260 Y CB 0.218 38.739 38.460 0.100 0.000 1.197 260 Y HN 0.634 nan 8.280 nan 0.000 0.517 261 H N 4.900 123.459 119.070 -0.852 0.000 2.451 261 H HA 0.136 4.692 4.556 -0.000 0.000 0.240 261 H C -0.448 174.251 175.328 -1.048 0.000 1.071 261 H CA 0.576 56.211 56.048 -0.688 0.000 1.477 261 H CB 0.510 30.146 29.762 -0.211 0.000 1.376 261 H HN 0.766 nan 8.280 nan 0.000 0.549 262 H N -0.014 118.477 119.070 -0.964 0.000 2.949 262 H HA 0.315 4.871 4.556 -0.000 0.000 0.356 262 H C -1.165 174.027 175.328 -0.227 0.000 1.212 262 H CA -0.658 55.048 56.048 -0.570 0.000 1.136 262 H CB 1.225 30.767 29.762 -0.366 0.000 1.869 262 H HN 0.070 nan 8.280 nan 0.000 0.556 263 T N 3.715 118.193 114.554 -0.126 0.000 2.723 263 T HA 0.288 4.638 4.350 -0.000 0.000 0.297 263 T C 1.099 175.687 174.700 -0.187 0.000 0.925 263 T CA -0.632 61.400 62.100 -0.113 0.000 1.030 263 T CB -0.604 68.302 68.868 0.064 0.000 0.905 263 T HN 0.459 nan 8.240 nan 0.000 0.502 264 I N 2.777 123.200 120.570 -0.245 0.000 2.938 264 I HA 0.318 4.488 4.170 -0.000 0.000 0.285 264 I C -1.904 174.261 176.117 0.080 0.000 1.182 264 I CA -2.194 59.106 61.300 0.001 0.000 1.388 264 I CB 0.046 38.127 38.000 0.135 0.000 1.390 264 I HN 0.302 nan 8.210 nan 0.000 0.600 265 P HA 0.119 nan 4.420 nan 0.000 0.252 265 P C 0.994 178.288 177.300 -0.011 0.000 1.727 265 P CA -0.229 62.916 63.100 0.075 0.000 1.134 265 P CB 0.931 32.702 31.700 0.118 0.000 1.876 266 V N 4.156 124.016 119.914 -0.091 0.000 2.222 266 V HA -0.302 3.818 4.120 -0.000 0.000 0.252 266 V C 2.526 178.285 176.094 -0.559 0.000 1.060 266 V CA 1.898 64.037 62.300 -0.268 0.000 1.027 266 V CB -0.908 30.753 31.823 -0.271 0.000 0.644 266 V HN 0.334 nan 8.190 nan 0.000 0.448 267 I N 0.259 120.534 120.570 -0.492 0.000 2.194 267 I HA -0.221 3.949 4.170 -0.000 0.000 0.246 267 I C 2.572 178.581 176.117 -0.180 0.000 1.093 267 I CA 1.923 62.950 61.300 -0.455 0.000 1.355 267 I CB -1.572 36.334 38.000 -0.157 0.000 1.046 267 I HN 0.315 nan 8.210 nan 0.000 0.413 268 S N 0.689 116.346 115.700 -0.073 0.000 2.419 268 S HA -0.047 4.423 4.470 -0.000 0.000 0.233 268 S C 2.090 176.731 174.600 0.068 0.000 1.016 268 S CA 0.850 59.067 58.200 0.028 0.000 0.974 268 S CB -0.208 63.028 63.200 0.059 0.000 0.786 268 S HN 0.390 nan 8.310 nan 0.000 0.492 269 L N -0.111 121.140 121.223 0.047 0.000 2.109 269 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 269 L C 2.218 179.215 176.870 0.211 0.000 1.086 269 L CA 1.021 55.943 54.840 0.136 0.000 0.760 269 L CB -0.681 41.463 42.059 0.142 0.000 0.910 269 L HN 0.272 nan 8.230 nan 0.000 0.437 270 Y N 0.561 120.898 120.300 0.062 0.000 2.081 270 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 270 Y C 3.010 178.936 175.900 0.042 0.000 1.163 270 Y CA 1.162 59.287 58.100 0.042 0.000 1.135 270 Y CB -1.260 37.219 38.460 0.032 0.000 0.970 270 Y HN 0.144 nan 8.280 nan 0.000 0.498 271 S N -0.169 115.668 115.700 0.229 0.000 2.382 271 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 271 S C 2.094 176.758 174.600 0.107 0.000 1.027 271 S CA 1.092 59.375 58.200 0.138 0.000 0.991 271 S CB -0.662 62.605 63.200 0.112 0.000 0.823 271 S HN 0.311 nan 8.310 nan 0.000 0.469 272 L N 2.166 123.457 121.223 0.113 0.000 2.056 272 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 272 L C 2.330 179.248 176.870 0.081 0.000 1.078 272 L CA 1.593 56.488 54.840 0.091 0.000 0.749 272 L CB -0.524 41.596 42.059 0.101 0.000 0.901 272 L HN 0.071 nan 8.230 nan 0.000 0.433 273 R N -0.019 120.543 120.500 0.102 0.000 2.132 273 R HA -0.199 4.141 4.340 -0.000 0.000 0.233 273 R C 2.144 178.470 176.300 0.042 0.000 1.125 273 R CA 1.831 57.977 56.100 0.075 0.000 0.914 273 R CB -0.920 29.432 30.300 0.086 0.000 0.845 273 R HN 0.405 nan 8.270 nan 0.000 0.431 274 E N 0.536 120.763 120.200 0.046 0.000 2.086 274 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 274 E C 1.901 178.513 176.600 0.021 0.000 1.012 274 E CA 1.922 58.337 56.400 0.025 0.000 0.812 274 E CB -0.437 29.284 29.700 0.035 0.000 0.743 274 E HN 0.432 nan 8.360 nan 0.000 0.453 275 S N -0.059 115.663 115.700 0.035 0.000 2.423 275 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 275 S C 2.124 176.737 174.600 0.020 0.000 1.014 275 S CA 0.689 58.908 58.200 0.032 0.000 0.965 275 S CB -0.296 62.931 63.200 0.044 0.000 0.785 275 S HN 0.212 nan 8.310 nan 0.000 0.495 276 L N 0.533 121.764 121.223 0.013 0.000 2.270 276 L HA 0.225 4.565 4.340 -0.000 0.000 0.210 276 L C 2.972 179.815 176.870 -0.045 0.000 1.104 276 L CA 0.817 55.655 54.840 -0.004 0.000 0.804 276 L CB -0.486 41.572 42.059 -0.002 0.000 0.937 276 L HN 0.486 nan 8.230 nan 0.000 0.450 277 A N -0.589 122.207 122.820 -0.040 0.000 2.016 277 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 277 A C 2.071 179.616 177.584 -0.066 0.000 1.162 277 A CA 0.799 52.796 52.037 -0.067 0.000 0.662 277 A CB -0.227 18.747 19.000 -0.044 0.000 0.812 277 A HN 0.231 nan 8.150 nan 0.000 0.450 278 L N -0.340 120.863 121.223 -0.034 0.000 2.005 278 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 278 L C 2.233 179.087 176.870 -0.028 0.000 1.072 278 L CA 1.678 56.504 54.840 -0.023 0.000 0.744 278 L CB -0.486 41.574 42.059 0.002 0.000 0.895 278 L HN 0.499 nan 8.230 nan 0.000 0.433 279 I N -1.075 119.486 120.570 -0.015 0.000 2.614 279 I HA -0.223 3.947 4.170 -0.000 0.000 0.258 279 I C 2.190 178.277 176.117 -0.050 0.000 1.189 279 I CA 1.019 62.321 61.300 0.005 0.000 1.462 279 I CB -0.020 38.012 38.000 0.053 0.000 1.092 279 I HN 0.252 nan 8.210 nan 0.000 0.442 280 A N 0.097 122.814 122.820 -0.171 0.000 1.929 280 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 280 A C 2.142 179.587 177.584 -0.233 0.000 1.176 280 A CA 1.313 53.109 52.037 -0.401 0.000 0.628 280 A CB -0.430 18.302 19.000 -0.446 0.000 0.816 280 A HN 0.496 nan 8.150 nan 0.000 0.444 281 E N -0.445 119.675 120.200 -0.132 0.000 2.072 281 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 281 E C 2.298 178.865 176.600 -0.056 0.000 0.985 281 E CA 1.149 57.499 56.400 -0.084 0.000 0.801 281 E CB -0.117 29.549 29.700 -0.058 0.000 0.750 281 E HN 0.666 nan 8.360 nan 0.000 0.452 282 Q N -0.495 119.282 119.800 -0.039 0.000 1.921 282 Q HA -0.043 4.297 4.340 -0.000 0.000 0.208 282 Q C 0.475 176.463 176.000 -0.021 0.000 0.994 282 Q CA 1.275 57.066 55.803 -0.019 0.000 0.857 282 Q CB 0.049 28.785 28.738 -0.002 0.000 0.925 282 Q HN 0.283 nan 8.270 nan 0.000 0.421 283 G N -1.040 107.753 108.800 -0.012 0.000 2.521 283 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.589 283 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.589 283 G C -0.233 174.632 174.900 -0.058 0.000 1.501 283 G CA -0.512 44.599 45.100 0.019 0.000 0.887 283 G HN 0.247 nan 8.290 nan 0.000 0.654 284 L N 0.668 121.838 121.223 -0.089 0.000 2.043 284 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 284 L C 2.707 178.984 176.870 -0.989 0.000 1.075 284 L CA 2.395 56.901 54.840 -0.557 0.000 0.752 284 L CB -0.060 41.484 42.059 -0.858 0.000 0.891 284 L HN 0.878 nan 8.230 nan 0.000 0.432 285 E N -0.673 119.117 120.200 -0.683 0.000 2.152 285 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 285 E C 1.852 178.401 176.600 -0.086 0.000 0.983 285 E CA 0.708 56.861 56.400 -0.412 0.000 0.818 285 E CB 0.091 29.706 29.700 -0.142 0.000 0.758 285 E HN 0.530 nan 8.360 nan 0.000 0.467 286 N N 0.361 119.016 118.700 -0.075 0.000 2.142 286 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 286 N C 1.897 177.443 175.510 0.061 0.000 1.023 286 N CA 0.885 53.943 53.050 0.013 0.000 0.852 286 N CB -0.331 38.157 38.487 0.001 0.000 0.998 286 N HN -0.005 nan 8.380 nan 0.000 0.424 287 S N 0.019 115.730 115.700 0.019 0.000 2.383 287 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 287 S C 1.574 176.397 174.600 0.372 0.000 1.030 287 S CA 0.842 59.135 58.200 0.155 0.000 1.002 287 S CB -0.231 63.013 63.200 0.073 0.000 0.829 287 S HN 0.375 nan 8.310 nan 0.000 0.467 288 W N 1.800 123.159 121.300 0.098 0.000 2.388 288 W HA 0.165 4.825 4.660 -0.000 0.000 0.294 288 W C 2.630 179.207 176.519 0.095 0.000 1.212 288 W CA 0.125 57.510 57.345 0.065 0.000 1.271 288 W CB -1.085 28.379 29.460 0.006 0.000 1.126 288 W HN 0.377 nan 8.180 nan 0.000 0.535 289 R N 0.091 120.774 120.500 0.305 0.000 2.070 289 R HA -0.162 4.178 4.340 -0.000 0.000 0.233 289 R C 2.258 178.644 176.300 0.145 0.000 1.137 289 R CA 1.460 57.669 56.100 0.183 0.000 0.945 289 R CB -0.719 29.655 30.300 0.122 0.000 0.845 289 R HN 0.223 nan 8.270 nan 0.000 0.430 290 Q N -0.197 119.682 119.800 0.133 0.000 2.012 290 Q HA -0.263 4.077 4.340 -0.000 0.000 0.211 290 Q C 2.041 178.041 176.000 -0.000 0.000 1.009 290 Q CA 2.221 58.042 55.803 0.030 0.000 0.866 290 Q CB -0.354 28.356 28.738 -0.046 0.000 0.945 290 Q HN 0.556 nan 8.270 nan 0.000 0.414 291 H N -0.529 118.581 119.070 0.067 0.000 2.387 291 H HA -0.045 4.510 4.556 -0.000 0.000 0.299 291 H C 2.202 177.542 175.328 0.020 0.000 1.090 291 H CA 1.370 57.443 56.048 0.043 0.000 1.332 291 H CB -0.044 29.750 29.762 0.054 0.000 1.386 291 H HN 0.143 nan 8.280 nan 0.000 0.516 292 R N 0.506 121.101 120.500 0.159 0.000 2.070 292 R HA -0.126 4.214 4.340 -0.000 0.000 0.233 292 R C 2.178 178.510 176.300 0.054 0.000 1.137 292 R CA 1.588 57.739 56.100 0.086 0.000 0.945 292 R CB -0.086 30.263 30.300 0.083 0.000 0.845 292 R HN 0.462 nan 8.270 nan 0.000 0.430 293 E N 0.023 120.254 120.200 0.052 0.000 2.077 293 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 293 E C 1.971 178.586 176.600 0.025 0.000 0.989 293 E CA 1.182 57.600 56.400 0.029 0.000 0.800 293 E CB -0.057 29.650 29.700 0.012 0.000 0.746 293 E HN 0.353 nan 8.360 nan 0.000 0.452 294 A N 1.344 124.171 122.820 0.011 0.000 1.877 294 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 294 A C 2.403 179.984 177.584 -0.005 0.000 1.186 294 A CA 1.714 53.765 52.037 0.023 0.000 0.620 294 A CB -0.801 18.180 19.000 -0.031 0.000 0.822 294 A HN 0.309 nan 8.150 nan 0.000 0.443 295 A N -0.183 122.594 122.820 -0.071 0.000 1.940 295 A HA 0.091 4.411 4.320 -0.000 0.000 0.219 295 A C 2.468 179.798 177.584 -0.423 0.000 1.176 295 A CA 2.291 54.173 52.037 -0.259 0.000 0.631 295 A CB -0.964 17.933 19.000 -0.172 0.000 0.814 295 A HN 1.052 nan 8.150 nan 0.000 0.446 296 A N -1.320 121.433 122.820 -0.112 0.000 1.855 296 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 296 A C 2.128 179.755 177.584 0.071 0.000 1.191 296 A CA 1.652 53.701 52.037 0.021 0.000 0.613 296 A CB -0.966 18.082 19.000 0.080 0.000 0.829 296 A HN 0.662 nan 8.150 nan 0.000 0.442 297 Y N 0.344 120.608 120.300 -0.059 0.000 2.069 297 Y HA -0.256 4.294 4.550 -0.000 0.000 0.278 297 Y C 2.118 177.993 175.900 -0.042 0.000 1.175 297 Y CA 1.898 59.976 58.100 -0.036 0.000 1.134 297 Y CB -0.841 37.596 38.460 -0.038 0.000 0.965 297 Y HN 0.254 nan 8.280 nan 0.000 0.498 298 L N 0.014 121.164 121.223 -0.121 0.000 2.043 298 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 298 L C 2.333 179.144 176.870 -0.098 0.000 1.075 298 L CA 2.418 57.136 54.840 -0.204 0.000 0.752 298 L CB -1.075 40.872 42.059 -0.186 0.000 0.891 298 L HN 0.421 nan 8.230 nan 0.000 0.432 299 H N -1.429 117.620 119.070 -0.035 0.000 2.321 299 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 299 H C 2.077 177.382 175.328 -0.038 0.000 1.087 299 H CA 0.774 56.807 56.048 -0.026 0.000 1.319 299 H CB -0.367 29.396 29.762 0.001 0.000 1.379 299 H HN 0.536 nan 8.280 nan 0.000 0.501 300 G N 0.526 109.385 108.800 0.099 0.000 2.402 300 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 300 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 300 G C 1.682 176.566 174.900 -0.026 0.000 1.162 300 G CA 0.226 45.351 45.100 0.041 0.000 0.777 300 G HN 0.245 nan 8.290 nan 0.000 0.539 301 R N -0.214 120.215 120.500 -0.117 0.000 2.083 301 R HA 0.016 4.356 4.340 -0.000 0.000 0.237 301 R C 2.669 178.906 176.300 -0.104 0.000 1.137 301 R CA 1.047 57.041 56.100 -0.176 0.000 0.951 301 R CB -0.618 29.463 30.300 -0.365 0.000 0.851 301 R HN 0.360 nan 8.270 nan 0.000 0.434 302 L N 0.476 121.656 121.223 -0.073 0.000 2.046 302 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 302 L C 2.538 179.390 176.870 -0.029 0.000 1.077 302 L CA 1.397 56.211 54.840 -0.044 0.000 0.747 302 L CB -0.368 41.689 42.059 -0.003 0.000 0.896 302 L HN 0.265 nan 8.230 nan 0.000 0.432 303 Q N -0.615 119.177 119.800 -0.012 0.000 2.224 303 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 303 Q C 2.340 178.330 176.000 -0.017 0.000 0.970 303 Q CA 1.232 57.028 55.803 -0.012 0.000 0.865 303 Q CB -0.078 28.658 28.738 -0.003 0.000 0.922 303 Q HN 0.548 nan 8.270 nan 0.000 0.445 304 A N 0.517 123.323 122.820 -0.023 0.000 1.968 304 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 304 A C 1.841 179.408 177.584 -0.029 0.000 1.169 304 A CA 0.777 52.800 52.037 -0.023 0.000 0.638 304 A CB -0.383 18.601 19.000 -0.027 0.000 0.812 304 A HN 0.303 nan 8.150 nan 0.000 0.446 305 L N -1.270 119.927 121.223 -0.042 0.000 2.551 305 L HA 0.084 4.424 4.340 -0.000 0.000 0.228 305 L C 1.741 178.586 176.870 -0.041 0.000 1.153 305 L CA 0.673 55.483 54.840 -0.050 0.000 0.851 305 L CB -0.399 41.617 42.059 -0.071 0.000 0.959 305 L HN 0.612 nan 8.230 nan 0.000 0.451 306 G N -0.146 108.636 108.800 -0.029 0.000 2.176 306 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 306 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 306 G C 0.211 175.101 174.900 -0.018 0.000 0.986 306 G CA -0.294 44.795 45.100 -0.018 0.000 0.643 306 G HN 0.191 nan 8.290 nan 0.000 0.522 307 L N -0.059 121.146 121.223 -0.030 0.000 2.456 307 L HA 0.601 4.941 4.340 -0.000 0.000 0.257 307 L C 0.930 177.793 176.870 -0.012 0.000 1.162 307 L CA -0.508 54.315 54.840 -0.028 0.000 0.808 307 L CB 0.789 42.822 42.059 -0.044 0.000 1.136 307 L HN 0.207 nan 8.230 nan 0.000 0.466 308 Q N 0.721 120.521 119.800 -0.000 0.000 2.351 308 Q HA 0.561 4.901 4.340 -0.000 0.000 0.273 308 Q C -1.328 174.681 176.000 0.015 0.000 1.077 308 Q CA -0.811 54.995 55.803 0.005 0.000 0.843 308 Q CB 2.595 31.343 28.738 0.017 0.000 1.367 308 Q HN 0.431 nan 8.270 nan 0.000 0.449 309 L N 2.549 123.768 121.223 -0.007 0.000 2.257 309 L HA 0.190 4.530 4.340 -0.000 0.000 0.290 309 L C 0.760 177.655 176.870 0.042 0.000 1.044 309 L CA -0.308 54.526 54.840 -0.009 0.000 0.810 309 L CB 0.381 42.368 42.059 -0.119 0.000 1.193 309 L HN 0.772 nan 8.230 nan 0.000 0.425 310 F N 3.786 123.695 119.950 -0.068 0.000 2.087 310 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 310 F C 1.177 176.938 175.800 -0.065 0.000 1.100 310 F CA 1.232 59.196 58.000 -0.060 0.000 1.226 310 F CB 0.246 39.213 39.000 -0.054 0.000 0.983 310 F HN 0.128 nan 8.300 nan 0.000 0.479 311 V N 2.253 122.162 119.914 -0.010 0.000 2.387 311 V HA -0.008 4.112 4.120 -0.000 0.000 0.260 311 V C 1.105 177.113 176.094 -0.143 0.000 1.054 311 V CA -0.022 62.205 62.300 -0.121 0.000 0.967 311 V CB 0.959 32.755 31.823 -0.045 0.000 1.036 311 V HN 0.228 nan 8.190 nan 0.000 0.481 312 K N 2.078 122.377 120.400 -0.169 0.000 2.155 312 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 312 K C 0.854 177.384 176.600 -0.116 0.000 1.052 312 K CA 0.677 56.883 56.287 -0.134 0.000 0.948 312 K CB 0.159 32.580 32.500 -0.131 0.000 0.728 312 K HN 0.611 nan 8.250 nan 0.000 0.448 313 D N 0.421 120.750 120.400 -0.118 0.000 2.380 313 D HA 0.079 4.719 4.640 -0.000 0.000 0.230 313 D C -2.058 174.180 176.300 -0.103 0.000 1.154 313 D CA -2.276 51.663 54.000 -0.103 0.000 0.859 313 D CB 1.521 42.255 40.800 -0.110 0.000 1.045 313 D HN -0.147 nan 8.370 nan 0.000 0.495 314 P HA -0.169 nan 4.420 nan 0.000 0.217 314 P C 0.859 178.132 177.300 -0.045 0.000 1.148 314 P CA 1.221 64.278 63.100 -0.072 0.000 0.834 314 P CB 0.298 31.972 31.700 -0.043 0.000 0.783 315 A N -1.504 121.283 122.820 -0.055 0.000 2.119 315 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 315 A C 1.974 179.511 177.584 -0.079 0.000 1.153 315 A CA 0.936 52.941 52.037 -0.053 0.000 0.692 315 A CB -1.172 17.796 19.000 -0.053 0.000 0.799 315 A HN 0.166 nan 8.150 nan 0.000 0.458 316 L N -1.246 119.912 121.223 -0.108 0.000 2.477 316 L HA 0.128 4.468 4.340 -0.000 0.000 0.220 316 L C 0.764 177.588 176.870 -0.076 0.000 1.106 316 L CA -0.196 54.561 54.840 -0.138 0.000 0.851 316 L CB -0.090 41.840 42.059 -0.214 0.000 0.994 316 L HN 0.215 nan 8.230 nan 0.000 0.462 317 R N 1.369 121.841 120.500 -0.046 0.000 2.480 317 R HA 0.046 4.385 4.340 -0.000 0.000 0.303 317 R C -0.340 175.983 176.300 0.039 0.000 0.985 317 R CA -0.277 55.828 56.100 0.008 0.000 1.051 317 R CB 0.369 30.685 30.300 0.026 0.000 0.935 317 R HN -0.060 nan 8.270 nan 0.000 0.410 318 L N 7.769 129.016 121.223 0.039 0.000 2.369 318 L HA 0.205 4.545 4.340 -0.000 0.000 0.279 318 L C -1.882 175.014 176.870 0.043 0.000 1.108 318 L CA -1.845 52.998 54.840 0.005 0.000 0.852 318 L CB 1.256 43.312 42.059 -0.005 0.000 1.169 318 L HN 0.490 nan 8.230 nan 0.000 0.452 319 P HA -0.162 nan 4.420 nan 0.000 0.216 319 P C 1.362 178.696 177.300 0.058 0.000 1.153 319 P CA 2.068 65.192 63.100 0.040 0.000 0.858 319 P CB 0.013 31.738 31.700 0.041 0.000 0.789 320 T N -4.151 110.430 114.554 0.045 0.000 2.915 320 T HA 0.008 4.358 4.350 -0.000 0.000 0.269 320 T C 0.690 175.426 174.700 0.060 0.000 1.071 320 T CA 0.663 62.807 62.100 0.074 0.000 1.132 320 T CB -0.658 68.218 68.868 0.013 0.000 0.878 320 T HN -0.144 nan 8.240 nan 0.000 0.479 321 V N 1.414 121.358 119.914 0.050 0.000 2.569 321 V HA 0.446 4.566 4.120 -0.000 0.000 0.301 321 V C -0.701 175.440 176.094 0.077 0.000 1.044 321 V CA -0.889 61.447 62.300 0.059 0.000 0.874 321 V CB 2.040 33.900 31.823 0.062 0.000 1.002 321 V HN 0.283 nan 8.190 nan 0.000 0.424 322 T N 3.095 117.698 114.554 0.082 0.000 2.770 322 T HA 0.500 4.850 4.350 -0.000 0.000 0.283 322 T C 0.157 174.900 174.700 0.071 0.000 0.988 322 T CA -0.454 61.720 62.100 0.123 0.000 0.957 322 T CB 1.269 70.243 68.868 0.177 0.000 0.930 322 T HN 0.823 nan 8.240 nan 0.000 0.443 323 T N 0.842 115.439 114.554 0.072 0.000 2.845 323 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 323 T C -0.179 174.547 174.700 0.042 0.000 0.980 323 T CA -0.758 61.349 62.100 0.011 0.000 1.071 323 T CB 0.968 69.837 68.868 0.002 0.000 0.941 323 T HN 0.303 nan 8.240 nan 0.000 0.487 324 V N 2.122 122.022 119.914 -0.023 0.000 2.531 324 V HA 0.659 4.779 4.120 -0.000 0.000 0.301 324 V C 0.599 176.678 176.094 -0.025 0.000 1.034 324 V CA -1.337 60.966 62.300 0.004 0.000 0.865 324 V CB 1.384 33.200 31.823 -0.011 0.000 0.995 324 V HN 1.296 nan 8.190 nan 0.000 0.424 325 A N 4.422 127.272 122.820 0.050 0.000 2.531 325 A HA 0.409 4.729 4.320 -0.000 0.000 0.236 325 A C 0.174 177.760 177.584 0.003 0.000 1.062 325 A CA 0.016 52.084 52.037 0.050 0.000 0.760 325 A CB 0.166 19.237 19.000 0.118 0.000 0.995 325 A HN 0.821 nan 8.150 nan 0.000 0.501 326 V N 5.192 125.100 119.914 -0.009 0.000 2.479 326 V HA 0.122 4.242 4.120 -0.000 0.000 0.281 326 V C -1.800 174.337 176.094 0.072 0.000 1.031 326 V CA -0.770 61.548 62.300 0.029 0.000 1.038 326 V CB 0.235 32.093 31.823 0.059 0.000 0.981 326 V HN 0.807 nan 8.190 nan 0.000 0.478 327 P HA 0.049 nan 4.420 nan 0.000 0.262 327 P C 0.924 178.376 177.300 0.253 0.000 1.182 327 P CA 0.588 63.761 63.100 0.121 0.000 0.761 327 P CB 0.607 32.282 31.700 -0.041 0.000 0.795 328 A N 4.599 127.531 122.820 0.187 0.000 1.883 328 A HA -0.256 4.064 4.320 -0.000 0.000 0.232 328 A C 1.963 179.615 177.584 0.115 0.000 1.671 328 A CA 2.530 54.647 52.037 0.133 0.000 0.748 328 A CB -1.812 17.241 19.000 0.089 0.000 0.850 328 A HN 0.653 nan 8.150 nan 0.000 0.488 329 G N -2.977 105.860 108.800 0.062 0.000 3.434 329 G HA2 0.448 4.408 3.960 -0.000 0.000 0.258 329 G HA3 0.448 4.408 3.960 -0.000 0.000 0.258 329 G C -0.097 174.700 174.900 -0.172 0.000 1.128 329 G CA -0.225 44.820 45.100 -0.093 0.000 0.792 329 G HN 0.388 nan 8.290 nan 0.000 0.539 330 Y N -0.195 120.119 120.300 0.023 0.000 2.419 330 Y HA 0.411 4.961 4.550 -0.000 0.000 0.328 330 Y C -0.093 175.833 175.900 0.044 0.000 1.162 330 Y CA -1.901 56.212 58.100 0.021 0.000 1.174 330 Y CB 1.309 39.782 38.460 0.021 0.000 1.228 330 Y HN -0.098 nan 8.280 nan 0.000 0.473 331 D N 3.113 123.613 120.400 0.167 0.000 2.411 331 D HA -0.030 4.610 4.640 -0.000 0.000 0.225 331 D C 0.990 177.314 176.300 0.040 0.000 1.156 331 D CA -0.447 53.585 54.000 0.053 0.000 0.874 331 D CB 0.345 41.118 40.800 -0.045 0.000 1.034 331 D HN 0.828 nan 8.370 nan 0.000 0.502 332 W N 5.107 126.449 121.300 0.070 0.000 2.296 332 W HA -0.261 4.399 4.660 -0.000 0.000 0.296 332 W C 0.986 177.530 176.519 0.041 0.000 1.220 332 W CA 0.283 57.652 57.345 0.039 0.000 1.223 332 W CB -0.653 28.814 29.460 0.011 0.000 1.139 332 W HN 0.377 nan 8.180 nan 0.000 0.534 333 R N 0.770 120.721 120.500 -0.915 0.000 2.120 333 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 333 R C 1.933 178.075 176.300 -0.264 0.000 1.123 333 R CA 2.022 57.600 56.100 -0.869 0.000 0.975 333 R CB -0.376 29.359 30.300 -0.942 0.000 0.866 333 R HN 0.104 nan 8.270 nan 0.000 0.446 334 D N 0.504 120.827 120.400 -0.129 0.000 2.117 334 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 334 D C 1.907 178.276 176.300 0.115 0.000 0.982 334 D CA 1.110 55.123 54.000 0.022 0.000 0.828 334 D CB -0.133 40.702 40.800 0.058 0.000 0.967 334 D HN 0.236 nan 8.370 nan 0.000 0.464 335 I N 0.734 121.367 120.570 0.105 0.000 2.163 335 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 335 I C 2.491 178.708 176.117 0.166 0.000 1.085 335 I CA 0.712 62.084 61.300 0.119 0.000 1.347 335 I CB -0.298 37.736 38.000 0.058 0.000 1.044 335 I HN -0.111 nan 8.210 nan 0.000 0.408 336 V N 0.276 120.287 119.914 0.161 0.000 2.295 336 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 336 V C 2.548 178.727 176.094 0.143 0.000 1.049 336 V CA 2.229 64.628 62.300 0.165 0.000 1.024 336 V CB -0.575 31.379 31.823 0.219 0.000 0.648 336 V HN 0.376 nan 8.190 nan 0.000 0.447 337 S N -1.301 114.468 115.700 0.115 0.000 2.368 337 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 337 S C 1.862 176.566 174.600 0.173 0.000 1.030 337 S CA 1.760 60.023 58.200 0.105 0.000 0.999 337 S CB -0.492 62.747 63.200 0.065 0.000 0.844 337 S HN 0.668 nan 8.310 nan 0.000 0.459 338 Y N 2.208 122.599 120.300 0.152 0.000 2.224 338 Y HA -0.166 4.384 4.550 -0.000 0.000 0.289 338 Y C 2.185 178.286 175.900 0.334 0.000 1.146 338 Y CA 1.031 59.299 58.100 0.280 0.000 1.182 338 Y CB -0.324 38.262 38.460 0.211 0.000 0.983 338 Y HN 0.027 nan 8.280 nan 0.000 0.524 339 V N -0.331 119.764 119.914 0.303 0.000 2.307 339 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 339 V C 2.207 178.430 176.094 0.214 0.000 1.045 339 V CA 1.883 64.312 62.300 0.215 0.000 1.024 339 V CB -0.643 31.238 31.823 0.096 0.000 0.651 339 V HN 0.459 nan 8.190 nan 0.000 0.449 340 I N 0.297 120.948 120.570 0.135 0.000 2.286 340 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 340 I C 2.057 178.189 176.117 0.024 0.000 1.104 340 I CA 1.637 62.989 61.300 0.087 0.000 1.397 340 I CB -0.452 37.584 38.000 0.060 0.000 1.072 340 I HN 0.272 nan 8.210 nan 0.000 0.417 341 D N -0.383 119.991 120.400 -0.044 0.000 2.144 341 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 341 D C 1.901 177.957 176.300 -0.405 0.000 0.984 341 D CA 1.429 55.289 54.000 -0.232 0.000 0.834 341 D CB -0.276 40.327 40.800 -0.329 0.000 0.955 341 D HN 0.533 nan 8.370 nan 0.000 0.465 342 H N -1.837 117.134 119.070 -0.165 0.000 2.582 342 H HA 0.118 4.674 4.556 -0.000 0.000 0.269 342 H C 0.869 175.975 175.328 -0.370 0.000 0.962 342 H CA 0.403 56.271 56.048 -0.301 0.000 1.230 342 H CB 0.422 29.887 29.762 -0.494 0.000 1.445 342 H HN 0.143 nan 8.280 nan 0.000 0.528 343 F N 0.202 120.152 119.950 0.001 0.000 2.746 343 F HA 0.180 4.707 4.527 -0.000 0.000 0.320 343 F C 0.140 175.944 175.800 0.006 0.000 1.097 343 F CA -0.503 57.509 58.000 0.020 0.000 1.195 343 F CB 0.625 39.654 39.000 0.048 0.000 1.056 343 F HN -0.180 nan 8.300 nan 0.000 0.562 344 D N 1.458 121.935 120.400 0.128 0.000 2.837 344 D HA -0.200 4.440 4.640 -0.000 0.000 0.230 344 D C -0.266 176.094 176.300 0.100 0.000 1.152 344 D CA 0.817 54.862 54.000 0.076 0.000 0.736 344 D CB -1.164 39.662 40.800 0.044 0.000 1.084 344 D HN 0.241 nan 8.370 nan 0.000 0.429 345 I N 0.431 121.079 120.570 0.129 0.000 2.509 345 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 345 I C 0.667 176.833 176.117 0.080 0.000 1.020 345 I CA -0.777 60.583 61.300 0.100 0.000 1.088 345 I CB 1.942 40.001 38.000 0.098 0.000 1.267 345 I HN -0.235 nan 8.210 nan 0.000 0.430 346 E N 6.839 127.079 120.200 0.067 0.000 2.249 346 E HA 0.576 4.926 4.350 -0.000 0.000 0.280 346 E C -0.989 175.648 176.600 0.062 0.000 1.016 346 E CA -0.458 55.983 56.400 0.067 0.000 0.830 346 E CB 2.263 32.001 29.700 0.064 0.000 1.081 346 E HN 0.480 nan 8.360 nan 0.000 0.395 347 I N -0.277 120.336 120.570 0.071 0.000 2.692 347 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 347 I C -1.082 175.088 176.117 0.087 0.000 1.200 347 I CA -1.050 60.287 61.300 0.063 0.000 1.036 347 I CB 1.669 39.698 38.000 0.048 0.000 1.258 347 I HN 0.308 nan 8.210 nan 0.000 0.421 348 M N 3.514 123.154 119.600 0.067 0.000 2.613 348 M HA 0.729 5.209 4.480 -0.000 0.000 0.301 348 M C 0.771 177.082 176.300 0.018 0.000 1.205 348 M CA 0.072 55.416 55.300 0.073 0.000 0.950 348 M CB 1.689 34.316 32.600 0.046 0.000 1.585 348 M HN 0.870 nan 8.290 nan 0.000 0.490 349 G N -0.775 107.992 108.800 -0.056 0.000 2.975 349 G HA2 0.600 4.560 3.960 -0.000 0.000 0.159 349 G HA3 0.600 4.560 3.960 -0.000 0.000 0.159 349 G C -0.056 174.595 174.900 -0.415 0.000 1.525 349 G CA -0.365 44.465 45.100 -0.449 0.000 1.075 349 G HN 0.835 nan 8.290 nan 0.000 0.574 350 G N -1.608 106.843 108.800 -0.583 0.000 2.535 350 G HA2 0.533 4.493 3.960 -0.000 0.000 0.303 350 G HA3 0.533 4.493 3.960 -0.000 0.000 0.303 350 G C -1.260 173.476 174.900 -0.272 0.000 1.237 350 G CA -0.573 44.288 45.100 -0.397 0.000 0.986 350 G HN 0.525 nan 8.290 nan 0.000 0.494 351 L N 0.232 121.320 121.223 -0.225 0.000 2.470 351 L HA 0.538 4.878 4.340 -0.000 0.000 0.268 351 L C 0.936 177.673 176.870 -0.222 0.000 0.964 351 L CA 0.618 55.344 54.840 -0.190 0.000 0.839 351 L CB 1.196 43.155 42.059 -0.166 0.000 1.276 351 L HN 1.213 nan 8.230 nan 0.000 0.403 352 G N 5.840 114.527 108.800 -0.189 0.000 2.583 352 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.292 352 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.292 352 G C -1.917 172.897 174.900 -0.143 0.000 1.203 352 G CA 0.256 45.251 45.100 -0.176 0.000 0.987 352 G HN 0.523 nan 8.290 nan 0.000 0.554 353 P HA -0.089 nan 4.420 nan 0.000 0.217 353 P C 2.110 179.347 177.300 -0.105 0.000 1.148 353 P CA 2.955 66.005 63.100 -0.084 0.000 0.834 353 P CB -0.234 31.434 31.700 -0.053 0.000 0.783 354 S N -3.445 112.156 115.700 -0.164 0.000 2.593 354 S HA 0.042 4.512 4.470 -0.000 0.000 0.217 354 S C 0.772 175.194 174.600 -0.296 0.000 0.966 354 S CA -0.083 57.964 58.200 -0.255 0.000 0.914 354 S CB -1.404 61.598 63.200 -0.329 0.000 0.776 354 S HN -0.005 nan 8.310 nan 0.000 0.523 355 T N 2.937 117.351 114.554 -0.233 0.000 2.891 355 T HA 0.348 4.698 4.350 -0.000 0.000 0.296 355 T C 1.345 175.867 174.700 -0.296 0.000 1.025 355 T CA 1.141 63.090 62.100 -0.252 0.000 1.149 355 T CB -0.197 68.591 68.868 -0.134 0.000 1.007 355 T HN 0.956 nan 8.240 nan 0.000 0.528 356 G N 3.033 111.519 108.800 -0.523 0.000 2.269 356 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.277 356 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.277 356 G C 0.745 175.412 174.900 -0.389 0.000 1.008 356 G CA 1.003 45.756 45.100 -0.579 0.000 0.774 356 G HN 0.767 nan 8.290 nan 0.000 0.511 357 K N -1.485 118.667 120.400 -0.413 0.000 2.425 357 K HA 0.456 4.776 4.320 -0.000 0.000 0.201 357 K C 0.841 177.232 176.600 -0.348 0.000 1.128 357 K CA 0.869 56.984 56.287 -0.286 0.000 1.000 357 K CB 1.112 33.457 32.500 -0.257 0.000 0.961 357 K HN 0.775 nan 8.250 nan 0.000 0.555 358 V N -2.445 117.190 119.914 -0.464 0.000 3.203 358 V HA 0.521 4.641 4.120 -0.000 0.000 0.305 358 V C -1.532 174.350 176.094 -0.353 0.000 1.361 358 V CA -1.301 60.763 62.300 -0.394 0.000 1.066 358 V CB 1.721 33.219 31.823 -0.541 0.000 1.085 358 V HN -0.146 nan 8.190 nan 0.000 0.456 359 L N 0.778 121.872 121.223 -0.215 0.000 2.354 359 L HA 0.728 5.068 4.340 -0.000 0.000 0.269 359 L C -0.216 176.588 176.870 -0.110 0.000 1.005 359 L CA -0.688 54.072 54.840 -0.134 0.000 0.819 359 L CB 2.244 44.276 42.059 -0.045 0.000 1.311 359 L HN 0.654 nan 8.230 nan 0.000 0.423 360 R N 2.864 123.320 120.500 -0.074 0.000 2.437 360 R HA 0.688 5.028 4.340 -0.000 0.000 0.310 360 R C -1.216 175.084 176.300 0.000 0.000 0.955 360 R CA -0.567 55.510 56.100 -0.038 0.000 0.851 360 R CB 2.102 32.379 30.300 -0.037 0.000 1.161 360 R HN 0.498 nan 8.270 nan 0.000 0.446 361 I N 1.660 122.237 120.570 0.012 0.000 2.436 361 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 361 I C 0.414 176.549 176.117 0.029 0.000 1.010 361 I CA -0.761 60.550 61.300 0.018 0.000 1.098 361 I CB 2.265 40.269 38.000 0.007 0.000 1.266 361 I HN 0.626 nan 8.210 nan 0.000 0.434 362 G N 6.342 115.163 108.800 0.035 0.000 2.420 362 G HA2 0.768 4.728 3.960 -0.000 0.000 0.331 362 G HA3 0.768 4.728 3.960 -0.000 0.000 0.331 362 G C -0.961 173.964 174.900 0.042 0.000 1.168 362 G CA -0.524 44.603 45.100 0.045 0.000 0.936 362 G HN 0.479 nan 8.290 nan 0.000 0.479 363 L N 2.257 123.514 121.223 0.057 0.000 2.417 363 L HA 0.398 4.738 4.340 -0.000 0.000 0.259 363 L C -0.776 176.164 176.870 0.118 0.000 1.023 363 L CA -0.332 54.536 54.840 0.048 0.000 0.901 363 L CB 1.085 43.155 42.059 0.017 0.000 1.227 363 L HN 0.192 nan 8.230 nan 0.000 0.454 364 L N 2.577 123.862 121.223 0.104 0.000 2.325 364 L HA 0.748 5.088 4.340 -0.000 0.000 0.281 364 L C 1.077 178.042 176.870 0.159 0.000 1.004 364 L CA -0.465 54.478 54.840 0.173 0.000 0.823 364 L CB 1.539 43.668 42.059 0.116 0.000 1.236 364 L HN 0.717 nan 8.230 nan 0.000 0.415 365 G N 1.937 110.927 108.800 0.316 0.000 2.596 365 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.295 365 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.295 365 G C 1.090 176.010 174.900 0.034 0.000 1.240 365 G CA 0.461 45.676 45.100 0.190 0.000 0.985 365 G HN 1.038 nan 8.290 nan 0.000 0.555 366 C N -0.333 118.989 119.300 0.037 0.000 2.413 366 C HA 0.049 4.509 4.460 -0.000 0.000 0.292 366 C C 2.318 177.304 174.990 -0.006 0.000 1.435 366 C CA 1.633 60.656 59.018 0.008 0.000 1.791 366 C CB -1.804 25.948 27.740 0.020 0.000 1.784 366 C HN 0.597 nan 8.230 nan 0.000 0.548 367 N N 1.873 120.574 118.700 0.001 0.000 2.395 367 N HA 0.212 4.952 4.740 -0.000 0.000 0.175 367 N C 1.030 176.523 175.510 -0.029 0.000 1.029 367 N CA 0.974 54.025 53.050 0.001 0.000 0.897 367 N CB -0.291 38.211 38.487 0.024 0.000 0.991 367 N HN 0.613 nan 8.380 nan 0.000 0.441 368 A N 1.233 124.000 122.820 -0.089 0.000 3.051 368 A HA 0.244 4.564 4.320 -0.000 0.000 0.275 368 A C 0.376 177.879 177.584 -0.134 0.000 1.900 368 A CA 0.025 51.966 52.037 -0.161 0.000 1.496 368 A CB -1.326 17.399 19.000 -0.458 0.000 1.013 368 A HN 0.279 nan 8.150 nan 0.000 0.611 369 T N -2.682 111.843 114.554 -0.049 0.000 2.906 369 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 369 T C 0.912 175.639 174.700 0.044 0.000 1.075 369 T CA -0.832 61.256 62.100 -0.020 0.000 1.005 369 T CB 1.335 70.197 68.868 -0.011 0.000 1.136 369 T HN 0.404 nan 8.240 nan 0.000 0.498 370 R N 0.148 120.680 120.500 0.053 0.000 2.091 370 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 370 R C 2.077 178.498 176.300 0.201 0.000 1.136 370 R CA 1.721 57.922 56.100 0.168 0.000 0.959 370 R CB -0.323 29.927 30.300 -0.084 0.000 0.856 370 R HN 0.716 nan 8.270 nan 0.000 0.437 371 E N 0.419 120.675 120.200 0.094 0.000 2.049 371 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 371 E C 1.627 178.275 176.600 0.079 0.000 1.007 371 E CA 1.422 57.870 56.400 0.081 0.000 0.809 371 E CB -0.207 29.521 29.700 0.046 0.000 0.749 371 E HN 0.262 nan 8.360 nan 0.000 0.450 372 N N -0.255 118.480 118.700 0.059 0.000 2.309 372 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 372 N C 1.724 177.252 175.510 0.030 0.000 1.018 372 N CA 0.661 53.736 53.050 0.042 0.000 0.876 372 N CB -0.059 38.446 38.487 0.029 0.000 0.972 372 N HN 0.033 nan 8.380 nan 0.000 0.434 373 V N 1.541 121.485 119.914 0.050 0.000 2.407 373 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 373 V C 1.619 177.674 176.094 -0.066 0.000 1.055 373 V CA 1.575 63.867 62.300 -0.013 0.000 1.049 373 V CB -0.359 31.478 31.823 0.024 0.000 0.662 373 V HN 0.155 nan 8.190 nan 0.000 0.455 374 D N -0.151 120.261 120.400 0.019 0.000 2.091 374 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 374 D C 2.406 178.707 176.300 0.002 0.000 0.980 374 D CA 1.040 55.045 54.000 0.008 0.000 0.831 374 D CB -0.284 40.572 40.800 0.094 0.000 0.987 374 D HN 0.283 nan 8.370 nan 0.000 0.460 375 R N 0.317 120.836 120.500 0.032 0.000 2.113 375 R HA -0.125 4.215 4.340 -0.000 0.000 0.244 375 R C 2.292 178.580 176.300 -0.021 0.000 1.142 375 R CA 0.997 57.123 56.100 0.043 0.000 0.953 375 R CB -0.648 29.692 30.300 0.067 0.000 0.860 375 R HN 0.081 nan 8.270 nan 0.000 0.438 376 V N 0.365 120.253 119.914 -0.044 0.000 2.548 376 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 376 V C 1.705 177.719 176.094 -0.132 0.000 1.055 376 V CA 2.067 64.312 62.300 -0.092 0.000 1.065 376 V CB -0.129 31.660 31.823 -0.058 0.000 0.681 376 V HN 0.418 nan 8.190 nan 0.000 0.462 377 T N -0.103 114.383 114.554 -0.113 0.000 2.746 377 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 377 T C 1.694 176.320 174.700 -0.124 0.000 1.039 377 T CA 2.052 64.077 62.100 -0.124 0.000 1.142 377 T CB -0.186 68.599 68.868 -0.139 0.000 0.866 377 T HN 0.614 nan 8.240 nan 0.000 0.444 378 E N 0.419 120.555 120.200 -0.106 0.000 2.216 378 E HA 0.101 4.451 4.350 -0.000 0.000 0.192 378 E C 2.417 178.872 176.600 -0.242 0.000 0.988 378 E CA 0.591 56.942 56.400 -0.083 0.000 0.834 378 E CB -0.088 29.630 29.700 0.030 0.000 0.772 378 E HN 0.447 nan 8.360 nan 0.000 0.479 379 A N 0.812 123.314 122.820 -0.529 0.000 1.930 379 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 379 A C 2.080 179.365 177.584 -0.499 0.000 1.175 379 A CA 0.804 52.123 52.037 -1.197 0.000 0.627 379 A CB -0.426 17.872 19.000 -1.169 0.000 0.815 379 A HN 0.157 nan 8.150 nan 0.000 0.443 380 L N -1.126 119.926 121.223 -0.285 0.000 2.093 380 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 380 L C 2.886 179.658 176.870 -0.164 0.000 1.085 380 L CA 0.974 55.707 54.840 -0.179 0.000 0.755 380 L CB -0.409 41.563 42.059 -0.146 0.000 0.904 380 L HN 0.374 nan 8.230 nan 0.000 0.435 381 R N -0.151 120.264 120.500 -0.141 0.000 2.082 381 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 381 R C 2.373 178.602 176.300 -0.118 0.000 1.136 381 R CA 1.628 57.662 56.100 -0.110 0.000 0.935 381 R CB -0.589 29.675 30.300 -0.061 0.000 0.842 381 R HN 0.361 nan 8.270 nan 0.000 0.430 382 A N 1.179 123.982 122.820 -0.029 0.000 1.873 382 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 382 A C 2.398 179.837 177.584 -0.242 0.000 1.193 382 A CA 2.130 54.201 52.037 0.057 0.000 0.629 382 A CB -0.826 18.503 19.000 0.549 0.000 0.826 382 A HN 0.469 nan 8.150 nan 0.000 0.447 383 A N -0.945 121.733 122.820 -0.236 0.000 1.917 383 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 383 A C 2.003 179.375 177.584 -0.354 0.000 1.182 383 A CA 1.892 53.637 52.037 -0.486 0.000 0.633 383 A CB -0.541 18.405 19.000 -0.090 0.000 0.819 383 A HN 0.421 nan 8.150 nan 0.000 0.448 384 L N -0.700 120.357 121.223 -0.278 0.000 2.141 384 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 384 L C 2.612 179.451 176.870 -0.052 0.000 1.094 384 L CA 1.840 56.552 54.840 -0.213 0.000 0.763 384 L CB -0.829 41.085 42.059 -0.242 0.000 0.908 384 L HN 0.462 nan 8.230 nan 0.000 0.437 385 Q N -1.560 118.085 119.800 -0.257 0.000 2.137 385 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 385 Q C 1.683 177.407 176.000 -0.460 0.000 0.960 385 Q CA 1.058 56.628 55.803 -0.388 0.000 0.847 385 Q CB 0.122 28.485 28.738 -0.624 0.000 0.915 385 Q HN 0.587 nan 8.270 nan 0.000 0.448 386 H N -1.950 116.998 119.070 -0.204 0.000 2.648 386 H HA 0.136 4.692 4.556 -0.000 0.000 0.265 386 H C 0.528 175.740 175.328 -0.194 0.000 0.961 386 H CA -0.181 55.737 56.048 -0.216 0.000 1.185 386 H CB -0.092 29.502 29.762 -0.280 0.000 1.449 386 H HN 0.201 nan 8.280 nan 0.000 0.523 387 C N 3.977 123.209 119.300 -0.113 0.000 2.601 387 C HA 0.301 4.760 4.460 -0.000 0.000 0.409 387 C C -1.884 173.130 174.990 0.041 0.000 1.293 387 C CA -1.242 57.782 59.018 0.011 0.000 2.101 387 C CB 0.267 28.065 27.740 0.098 0.000 2.639 387 C HN 0.135 nan 8.230 nan 0.000 0.592 388 P HA 0.307 nan 4.420 nan 0.000 0.264 388 P C -0.660 176.551 177.300 -0.149 0.000 1.193 388 P CA 0.822 63.896 63.100 -0.043 0.000 0.763 388 P CB 0.211 31.901 31.700 -0.017 0.000 0.810 389 K N 0.843 121.101 120.400 -0.237 0.000 2.397 389 K HA 0.704 5.024 4.320 -0.000 0.000 0.253 389 K C 0.078 176.529 176.600 -0.248 0.000 0.932 389 K CA -0.646 55.388 56.287 -0.422 0.000 0.795 389 K CB 0.719 32.827 32.500 -0.653 0.000 1.159 389 K HN 0.530 nan 8.250 nan 0.000 0.424 390 K N 0.000 120.272 120.400 -0.213 0.000 2.780 390 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 390 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 390 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543