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 1s1t_1_B DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI KKKDSTKWRK LVDFRELNKR TQDFWXXXXG IPHPAGIKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNETPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY MDDLYVGSDL EIGQHRTKIE DATA SEQUENCE ELRQHLLRWG LTXXXXXXXX XXXXXXXXXE LHPDKWTVQP IVLPEKDSWT DATA SEQUENCE VNDIQKLVGK LNWASQIYPG IKVRQLCKLL RGTKALTEVI PLTEEAELEL DATA SEQUENCE AENREILKEP VHGVYYDPSK DLIAEIQKQG QGQWTYQIYQ EPFKNLKTGK DATA SEQUENCE YARMRGAHTN DVKQLTEAVQ KITTESIVIW GKTPKFKLPI QKETWETWWT DATA SEQUENCE EYWQATWIPE WEFVNTPPLV KLWYQLEKEP IVGAETF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.330 177.300 0.050 0.000 1.155 4 P CA 0.000 63.133 63.100 0.056 0.000 0.800 4 P CB 0.000 31.732 31.700 0.053 0.000 0.726 5 I N -0.673 119.928 120.570 0.051 0.000 3.467 5 I HA 0.377 4.549 4.170 0.004 0.000 0.314 5 I C 0.514 176.656 176.117 0.042 0.000 1.177 5 I CA -0.833 60.492 61.300 0.042 0.000 0.943 5 I CB 1.774 39.797 38.000 0.038 0.000 1.338 5 I HN 0.043 nan 8.210 nan 0.000 0.482 6 E N 0.744 120.964 120.200 0.034 0.000 2.345 6 E HA 0.373 4.726 4.350 0.004 0.000 0.259 6 E C -0.436 176.186 176.600 0.037 0.000 1.117 6 E CA -0.279 56.141 56.400 0.033 0.000 0.913 6 E CB 1.002 30.718 29.700 0.026 0.000 1.057 6 E HN 0.657 nan 8.360 nan 0.000 0.432 7 T N -2.000 112.578 114.554 0.040 0.000 2.895 7 T HA 0.418 4.770 4.350 0.004 0.000 0.283 7 T C -0.408 174.313 174.700 0.035 0.000 1.014 7 T CA -0.944 61.182 62.100 0.044 0.000 1.037 7 T CB 1.440 70.342 68.868 0.057 0.000 1.006 7 T HN 0.219 nan 8.240 nan 0.000 0.468 8 V N 4.203 124.134 119.914 0.028 0.000 2.439 8 V HA 0.524 4.646 4.120 0.004 0.000 0.282 8 V C -2.255 173.856 176.094 0.029 0.000 1.039 8 V CA -2.518 59.793 62.300 0.018 0.000 0.913 8 V CB 1.014 32.831 31.823 -0.010 0.000 0.983 8 V HN 0.914 nan 8.190 nan 0.000 0.460 9 P HA 0.139 nan 4.420 nan 0.000 0.269 9 P C -0.695 176.628 177.300 0.039 0.000 1.263 9 P CA 0.267 63.397 63.100 0.049 0.000 0.813 9 P CB 0.698 32.428 31.700 0.049 0.000 0.868 10 V N 4.891 124.818 119.914 0.021 0.000 2.630 10 V HA 0.488 4.611 4.120 0.004 0.000 0.305 10 V C 0.538 176.632 176.094 -0.001 0.000 1.046 10 V CA -0.497 61.766 62.300 -0.062 0.000 0.934 10 V CB 2.017 33.654 31.823 -0.310 0.000 1.003 10 V HN 0.452 nan 8.190 nan 0.000 0.451 11 K N 2.657 123.062 120.400 0.008 0.000 2.480 11 K HA 0.671 4.994 4.320 0.004 0.000 0.258 11 K C -1.398 175.266 176.600 0.107 0.000 0.990 11 K CA -0.929 55.440 56.287 0.136 0.000 0.857 11 K CB 2.669 35.221 32.500 0.087 0.000 1.384 11 K HN 0.400 nan 8.250 nan 0.000 0.446 12 L N 1.687 122.985 121.223 0.126 0.000 2.421 12 L HA 0.325 4.668 4.340 0.004 0.000 0.263 12 L C 0.386 177.234 176.870 -0.037 0.000 1.122 12 L CA -0.670 54.183 54.840 0.023 0.000 0.804 12 L CB 0.448 42.430 42.059 -0.128 0.000 1.150 12 L HN 0.381 nan 8.230 nan 0.000 0.457 13 K N 1.576 121.934 120.400 -0.070 0.000 2.485 13 K HA 0.076 4.398 4.320 0.004 0.000 0.277 13 K C -2.262 174.307 176.600 -0.051 0.000 0.990 13 K CA -1.357 54.882 56.287 -0.081 0.000 0.994 13 K CB -0.217 32.231 32.500 -0.087 0.000 0.906 13 K HN 0.259 nan 8.250 nan 0.000 0.488 14 P HA -0.145 nan 4.420 nan 0.000 0.261 14 P C 0.623 177.913 177.300 -0.018 0.000 1.173 14 P CA 1.219 64.306 63.100 -0.022 0.000 0.760 14 P CB 0.376 32.065 31.700 -0.019 0.000 0.783 15 G N 2.004 110.800 108.800 -0.007 0.000 2.184 15 G HA2 -0.244 3.719 3.960 0.004 0.000 0.264 15 G HA3 -0.244 3.719 3.960 0.004 0.000 0.264 15 G C 0.139 175.033 174.900 -0.010 0.000 0.975 15 G CA -0.248 44.850 45.100 -0.003 0.000 0.642 15 G HN 0.416 nan 8.290 nan 0.000 0.536 16 M N 1.004 120.586 119.600 -0.029 0.000 2.188 16 M HA 0.515 4.997 4.480 0.004 0.000 0.357 16 M C -0.062 176.188 176.300 -0.083 0.000 1.204 16 M CA -0.853 54.416 55.300 -0.051 0.000 1.095 16 M CB 1.141 33.699 32.600 -0.069 0.000 1.604 16 M HN 0.242 nan 8.290 nan 0.000 0.464 17 D N 1.193 121.554 120.400 -0.065 0.000 2.326 17 D HA 0.599 5.241 4.640 0.004 0.000 0.251 17 D C 0.178 176.363 176.300 -0.192 0.000 1.023 17 D CA -0.111 53.853 54.000 -0.060 0.000 0.966 17 D CB 1.396 42.244 40.800 0.080 0.000 1.156 17 D HN 0.700 nan 8.370 nan 0.000 0.494 18 G N 0.997 109.579 108.800 -0.364 0.000 2.614 18 G HA2 0.300 4.262 3.960 0.004 0.000 0.239 18 G HA3 0.300 4.262 3.960 0.004 0.000 0.239 18 G C -2.168 172.679 174.900 -0.088 0.000 1.240 18 G CA -0.849 43.885 45.100 -0.610 0.000 0.842 18 G HN 0.477 nan 8.290 nan 0.000 0.584 19 P HA 0.188 nan 4.420 nan 0.000 0.269 19 P C -0.769 176.659 177.300 0.213 0.000 1.209 19 P CA 0.041 63.199 63.100 0.097 0.000 0.776 19 P CB 0.989 32.744 31.700 0.092 0.000 0.876 20 K N 1.401 121.902 120.400 0.168 0.000 3.309 20 K HA 0.282 4.604 4.320 0.004 0.000 0.187 20 K C -0.686 175.975 176.600 0.102 0.000 1.085 20 K CA -0.445 55.932 56.287 0.150 0.000 0.867 20 K CB 0.955 33.536 32.500 0.134 0.000 0.846 20 K HN 0.191 nan 8.250 nan 0.000 0.522 21 V N 2.281 122.254 119.914 0.099 0.000 2.498 21 V HA 0.131 4.253 4.120 0.004 0.000 0.279 21 V C 0.412 176.543 176.094 0.061 0.000 1.048 21 V CA -0.759 61.595 62.300 0.090 0.000 0.967 21 V CB 0.733 32.616 31.823 0.101 0.000 0.988 21 V HN 0.439 nan 8.190 nan 0.000 0.473 22 K N 3.229 123.672 120.400 0.072 0.000 2.326 22 K HA 0.364 4.687 4.320 0.004 0.000 0.275 22 K C -0.121 176.488 176.600 0.016 0.000 1.018 22 K CA -0.586 55.729 56.287 0.046 0.000 0.962 22 K CB 0.825 33.364 32.500 0.064 0.000 0.953 22 K HN 0.524 nan 8.250 nan 0.000 0.475 23 Q N 3.453 123.224 119.800 -0.049 0.000 2.297 23 Q HA 0.094 4.436 4.340 0.004 0.000 0.267 23 Q C -1.383 174.578 176.000 -0.064 0.000 1.006 23 Q CA -0.081 55.620 55.803 -0.170 0.000 0.896 23 Q CB 0.274 28.925 28.738 -0.145 0.000 1.186 23 Q HN 0.609 nan 8.270 nan 0.000 0.392 24 W N 4.527 125.817 121.300 -0.016 0.000 2.215 24 W HA 0.617 5.279 4.660 0.004 0.000 0.342 24 W C -2.279 174.195 176.519 -0.076 0.000 1.237 24 W CA -2.684 54.629 57.345 -0.054 0.000 1.283 24 W CB -0.694 28.715 29.460 -0.084 0.000 1.131 24 W HN 0.521 nan 8.180 nan 0.000 0.606 25 P HA 0.114 nan 4.420 nan 0.000 0.268 25 P C -0.731 176.632 177.300 0.104 0.000 1.204 25 P CA 0.262 63.413 63.100 0.085 0.000 0.768 25 P CB 0.997 32.710 31.700 0.021 0.000 0.842 26 L N 2.151 123.394 121.223 0.034 0.000 2.333 26 L HA 0.468 4.811 4.340 0.004 0.000 0.269 26 L C 1.326 178.174 176.870 -0.036 0.000 1.010 26 L CA -0.880 53.965 54.840 0.009 0.000 0.818 26 L CB 1.757 43.803 42.059 -0.021 0.000 1.306 26 L HN 0.355 nan 8.230 nan 0.000 0.430 27 T N -3.391 111.129 114.554 -0.057 0.000 2.813 27 T HA 0.074 4.427 4.350 0.004 0.000 0.297 27 T C 0.859 175.504 174.700 -0.092 0.000 1.036 27 T CA -0.420 61.643 62.100 -0.061 0.000 1.044 27 T CB 1.424 70.262 68.868 -0.050 0.000 0.993 27 T HN 0.774 nan 8.240 nan 0.000 0.535 28 E N 0.273 120.431 120.200 -0.071 0.000 2.038 28 E HA -0.225 4.128 4.350 0.004 0.000 0.195 28 E C 1.938 178.460 176.600 -0.131 0.000 1.000 28 E CA 1.349 57.702 56.400 -0.079 0.000 0.803 28 E CB -0.023 29.649 29.700 -0.046 0.000 0.750 28 E HN 0.685 nan 8.360 nan 0.000 0.448 29 E N 0.919 121.035 120.200 -0.140 0.000 2.065 29 E HA -0.229 4.123 4.350 0.004 0.000 0.201 29 E C 2.000 178.300 176.600 -0.500 0.000 1.016 29 E CA 1.301 57.565 56.400 -0.226 0.000 0.818 29 E CB -0.295 29.338 29.700 -0.112 0.000 0.749 29 E HN 0.305 nan 8.360 nan 0.000 0.453 30 K N 0.180 120.247 120.400 -0.556 0.000 2.063 30 K HA -0.104 4.219 4.320 0.004 0.000 0.208 30 K C 2.383 178.746 176.600 -0.395 0.000 1.048 30 K CA 1.216 57.113 56.287 -0.649 0.000 0.928 30 K CB -0.274 31.997 32.500 -0.382 0.000 0.713 30 K HN 0.138 nan 8.250 nan 0.000 0.442 31 I N 1.167 121.591 120.570 -0.244 0.000 2.252 31 I HA -0.262 3.910 4.170 0.004 0.000 0.245 31 I C 2.205 178.232 176.117 -0.150 0.000 1.102 31 I CA 1.248 62.455 61.300 -0.155 0.000 1.385 31 I CB -0.148 37.791 38.000 -0.100 0.000 1.064 31 I HN 0.112 nan 8.210 nan 0.000 0.414 32 K N 0.918 121.217 120.400 -0.169 0.000 2.057 32 K HA -0.160 4.162 4.320 0.004 0.000 0.207 32 K C 2.286 178.801 176.600 -0.142 0.000 1.049 32 K CA 1.572 57.782 56.287 -0.128 0.000 0.931 32 K CB -0.284 32.152 32.500 -0.107 0.000 0.714 32 K HN 0.310 nan 8.250 nan 0.000 0.440 33 A N 1.406 124.076 122.820 -0.250 0.000 1.902 33 A HA -0.140 4.182 4.320 0.004 0.000 0.217 33 A C 2.125 179.624 177.584 -0.140 0.000 1.181 33 A CA 1.265 53.170 52.037 -0.220 0.000 0.623 33 A CB -0.614 18.091 19.000 -0.491 0.000 0.818 33 A HN 0.162 nan 8.150 nan 0.000 0.443 34 L N -0.576 120.550 121.223 -0.161 0.000 2.056 34 L HA -0.157 4.186 4.340 0.004 0.000 0.207 34 L C 2.550 179.384 176.870 -0.060 0.000 1.078 34 L CA 1.014 55.792 54.840 -0.104 0.000 0.749 34 L CB -0.548 41.458 42.059 -0.088 0.000 0.901 34 L HN 0.253 nan 8.230 nan 0.000 0.433 35 V N -0.125 119.763 119.914 -0.043 0.000 2.287 35 V HA -0.317 3.805 4.120 0.004 0.000 0.248 35 V C 2.373 178.453 176.094 -0.024 0.000 1.053 35 V CA 1.895 64.191 62.300 -0.006 0.000 1.027 35 V CB -0.488 31.329 31.823 -0.010 0.000 0.646 35 V HN 0.455 nan 8.190 nan 0.000 0.447 36 E N -0.094 120.083 120.200 -0.039 0.000 2.005 36 E HA -0.220 4.132 4.350 0.004 0.000 0.198 36 E C 2.206 178.774 176.600 -0.055 0.000 1.010 36 E CA 1.840 58.218 56.400 -0.036 0.000 0.825 36 E CB -0.296 29.390 29.700 -0.025 0.000 0.769 36 E HN 0.511 nan 8.360 nan 0.000 0.456 37 I N 0.841 121.373 120.570 -0.062 0.000 2.229 37 I HA -0.387 3.785 4.170 0.004 0.000 0.250 37 I C 2.441 178.477 176.117 -0.136 0.000 1.096 37 I CA 0.909 62.158 61.300 -0.085 0.000 1.358 37 I CB -0.307 37.645 38.000 -0.079 0.000 1.047 37 I HN 0.317 nan 8.210 nan 0.000 0.422 38 C N 0.060 119.265 119.300 -0.159 0.000 2.485 38 C HA -0.077 4.386 4.460 0.004 0.000 0.278 38 C C 3.097 177.930 174.990 -0.262 0.000 1.356 38 C CA 1.284 60.119 59.018 -0.305 0.000 1.747 38 C CB -1.050 26.448 27.740 -0.404 0.000 2.001 38 C HN 0.630 nan 8.230 nan 0.000 0.501 39 T N -0.978 113.516 114.554 -0.100 0.000 2.821 39 T HA -0.162 4.190 4.350 0.004 0.000 0.267 39 T C 1.694 176.357 174.700 -0.061 0.000 1.046 39 T CA 1.401 63.483 62.100 -0.031 0.000 1.139 39 T CB -0.329 68.539 68.868 0.001 0.000 0.871 39 T HN 0.422 nan 8.240 nan 0.000 0.454 40 E N 1.370 121.523 120.200 -0.079 0.000 2.038 40 E HA -0.083 4.269 4.350 0.004 0.000 0.195 40 E C 2.220 178.755 176.600 -0.108 0.000 1.000 40 E CA 1.423 57.773 56.400 -0.083 0.000 0.803 40 E CB -0.402 29.246 29.700 -0.086 0.000 0.750 40 E HN 0.621 nan 8.360 nan 0.000 0.448 41 M N 0.192 119.703 119.600 -0.149 0.000 2.279 41 M HA -0.143 4.340 4.480 0.004 0.000 0.264 41 M C 2.248 178.471 176.300 -0.129 0.000 1.062 41 M CA 1.154 56.356 55.300 -0.163 0.000 1.099 41 M CB -0.197 32.278 32.600 -0.209 0.000 1.394 41 M HN 0.081 nan 8.290 nan 0.000 0.426 42 E N 0.717 120.841 120.200 -0.127 0.000 2.047 42 E HA -0.196 4.156 4.350 0.004 0.000 0.191 42 E C 1.859 178.448 176.600 -0.017 0.000 0.987 42 E CA 1.030 57.401 56.400 -0.047 0.000 0.799 42 E CB 0.254 29.972 29.700 0.029 0.000 0.752 42 E HN 0.253 nan 8.360 nan 0.000 0.449 43 K N 0.823 121.208 120.400 -0.026 0.000 2.057 43 K HA -0.139 4.183 4.320 0.004 0.000 0.207 43 K C 1.805 178.395 176.600 -0.016 0.000 1.049 43 K CA 1.243 57.521 56.287 -0.015 0.000 0.931 43 K CB -0.298 32.190 32.500 -0.020 0.000 0.714 43 K HN 0.319 nan 8.250 nan 0.000 0.440 44 E N -0.130 120.047 120.200 -0.038 0.000 2.516 44 E HA -0.012 4.341 4.350 0.004 0.000 0.199 44 E C 0.787 177.391 176.600 0.007 0.000 1.069 44 E CA 0.379 56.760 56.400 -0.033 0.000 0.876 44 E CB -0.130 29.510 29.700 -0.100 0.000 0.843 44 E HN 0.480 nan 8.360 nan 0.000 0.530 45 G N 1.872 110.677 108.800 0.008 0.000 2.168 45 G HA2 -0.385 3.578 3.960 0.004 0.000 0.263 45 G HA3 -0.385 3.578 3.960 0.004 0.000 0.263 45 G C 0.880 175.811 174.900 0.052 0.000 0.977 45 G CA 0.885 46.006 45.100 0.034 0.000 0.659 45 G HN 0.314 nan 8.290 nan 0.000 0.533 46 K N -0.260 120.160 120.400 0.033 0.000 2.288 46 K HA 0.269 4.591 4.320 0.004 0.000 0.201 46 K C 1.373 177.980 176.600 0.012 0.000 1.048 46 K CA 1.364 57.694 56.287 0.072 0.000 0.956 46 K CB 0.090 32.621 32.500 0.051 0.000 0.746 46 K HN 0.838 nan 8.250 nan 0.000 0.461 47 I N -3.707 116.826 120.570 -0.063 0.000 2.994 47 I HA 0.399 4.571 4.170 0.004 0.000 0.306 47 I C -1.284 174.850 176.117 0.027 0.000 1.195 47 I CA -0.999 60.248 61.300 -0.088 0.000 1.001 47 I CB 2.650 40.483 38.000 -0.278 0.000 1.244 47 I HN -0.324 nan 8.210 nan 0.000 0.437 48 S N 2.266 118.018 115.700 0.086 0.000 2.541 48 S HA 0.471 4.943 4.470 0.004 0.000 0.280 48 S C -0.755 173.884 174.600 0.064 0.000 1.112 48 S CA -1.005 57.251 58.200 0.093 0.000 0.925 48 S CB 1.966 65.185 63.200 0.031 0.000 1.067 48 S HN 0.538 nan 8.310 nan 0.000 0.479 49 K N 1.970 122.343 120.400 -0.045 0.000 2.380 49 K HA 0.361 4.683 4.320 0.004 0.000 0.267 49 K C 0.073 176.549 176.600 -0.206 0.000 0.990 49 K CA 0.066 56.169 56.287 -0.307 0.000 0.946 49 K CB 0.196 32.485 32.500 -0.352 0.000 0.937 49 K HN 0.649 nan 8.250 nan 0.000 0.491 50 I N -2.672 117.748 120.570 -0.250 0.000 3.108 50 I HA 0.577 4.750 4.170 0.004 0.000 0.312 50 I C 0.263 176.280 176.117 -0.166 0.000 1.095 50 I CA -1.194 60.002 61.300 -0.172 0.000 1.000 50 I CB 1.800 39.710 38.000 -0.151 0.000 1.229 50 I HN 0.554 nan 8.210 nan 0.000 0.454 51 G N 0.832 109.554 108.800 -0.129 0.000 2.543 51 G HA2 0.523 4.486 3.960 0.004 0.000 0.290 51 G HA3 0.523 4.486 3.960 0.004 0.000 0.290 51 G C -1.879 172.948 174.900 -0.122 0.000 1.310 51 G CA -1.094 43.935 45.100 -0.118 0.000 1.025 51 G HN 0.636 nan 8.290 nan 0.000 0.502 52 P HA 0.036 nan 4.420 nan 0.000 0.245 52 P C 1.125 178.357 177.300 -0.113 0.000 1.203 52 P CA 0.523 63.559 63.100 -0.108 0.000 0.792 52 P CB 0.453 32.098 31.700 -0.091 0.000 0.997 53 E N 0.077 120.213 120.200 -0.107 0.000 2.472 53 E HA -0.096 4.257 4.350 0.004 0.000 0.200 53 E C 0.309 176.819 176.600 -0.150 0.000 1.046 53 E CA 0.404 56.737 56.400 -0.111 0.000 0.871 53 E CB -0.880 28.767 29.700 -0.088 0.000 0.806 53 E HN 0.152 nan 8.360 nan 0.000 0.533 54 N N 2.125 120.728 118.700 -0.162 0.000 2.439 54 N HA 0.101 4.843 4.740 0.004 0.000 0.249 54 N C -1.772 173.577 175.510 -0.268 0.000 1.003 54 N CA -1.758 51.163 53.050 -0.214 0.000 0.942 54 N CB 1.698 40.104 38.487 -0.134 0.000 1.115 54 N HN -0.102 nan 8.380 nan 0.000 0.505 55 P HA 0.052 nan 4.420 nan 0.000 0.245 55 P C -0.279 176.830 177.300 -0.319 0.000 1.203 55 P CA 0.318 63.181 63.100 -0.395 0.000 0.792 55 P CB 0.237 31.679 31.700 -0.430 0.000 0.997 56 Y N 0.918 121.220 120.300 0.004 0.000 2.299 56 Y HA 0.422 4.974 4.550 0.004 0.000 0.335 56 Y C 1.229 177.140 175.900 0.017 0.000 1.287 56 Y CA -0.405 57.714 58.100 0.032 0.000 1.424 56 Y CB 0.158 38.662 38.460 0.074 0.000 1.326 56 Y HN -0.056 nan 8.280 nan 0.000 0.567 57 N N -1.032 117.798 118.700 0.216 0.000 2.815 57 N HA 0.310 5.052 4.740 0.004 0.000 0.253 57 N C -2.015 173.561 175.510 0.109 0.000 1.202 57 N CA -0.360 52.764 53.050 0.124 0.000 0.925 57 N CB 1.885 40.406 38.487 0.057 0.000 1.622 57 N HN 0.650 nan 8.380 nan 0.000 0.497 58 T N 2.248 116.848 114.554 0.076 0.000 2.916 58 T HA 0.493 4.845 4.350 0.004 0.000 0.298 58 T C -2.847 171.788 174.700 -0.108 0.000 1.031 58 T CA -0.816 61.282 62.100 -0.003 0.000 0.993 58 T CB 2.189 71.028 68.868 -0.048 0.000 1.045 58 T HN 0.316 nan 8.240 nan 0.000 0.454 59 P HA 0.405 nan 4.420 nan 0.000 0.271 59 P C -1.008 176.011 177.300 -0.469 0.000 1.218 59 P CA -0.434 62.336 63.100 -0.551 0.000 0.780 59 P CB 0.726 31.808 31.700 -1.029 0.000 0.901 60 V N 4.392 124.036 119.914 -0.450 0.000 3.040 60 V HA 0.881 5.003 4.120 0.004 0.000 0.312 60 V C -1.182 174.875 176.094 -0.061 0.000 1.115 60 V CA -0.661 61.491 62.300 -0.247 0.000 0.998 60 V CB 1.319 32.973 31.823 -0.282 0.000 1.042 60 V HN 0.636 nan 8.190 nan 0.000 0.433 61 F N 2.732 122.558 119.950 -0.206 0.000 3.052 61 F HA 0.960 5.490 4.527 0.004 0.000 0.323 61 F C -0.874 174.904 175.800 -0.037 0.000 1.178 61 F CA -0.627 57.316 58.000 -0.094 0.000 0.892 61 F CB 1.155 40.207 39.000 0.087 0.000 1.416 61 F HN 0.776 nan 8.300 nan 0.000 0.488 62 A N 1.561 124.384 122.820 0.005 0.000 2.356 62 A HA 0.827 5.149 4.320 0.004 0.000 0.310 62 A C -0.906 176.884 177.584 0.343 0.000 1.075 62 A CA -0.716 51.331 52.037 0.017 0.000 0.746 62 A CB 1.089 20.051 19.000 -0.062 0.000 1.221 62 A HN 1.159 nan 8.150 nan 0.000 0.443 63 I N -1.383 119.349 120.570 0.270 0.000 3.023 63 I HA 0.692 4.864 4.170 0.004 0.000 0.312 63 I C -0.687 175.490 176.117 0.100 0.000 1.056 63 I CA -1.055 60.402 61.300 0.261 0.000 1.033 63 I CB 2.180 40.257 38.000 0.129 0.000 1.233 63 I HN 0.317 nan 8.210 nan 0.000 0.462 64 K N 3.462 123.777 120.400 -0.140 0.000 2.540 64 K HA 0.385 4.707 4.320 0.004 0.000 0.218 64 K C -0.854 175.635 176.600 -0.185 0.000 1.017 64 K CA -0.524 55.554 56.287 -0.348 0.000 1.029 64 K CB 1.302 33.438 32.500 -0.605 0.000 1.348 64 K HN 0.595 nan 8.250 nan 0.000 0.508 65 K N 1.987 122.309 120.400 -0.130 0.000 2.440 65 K HA -0.028 4.294 4.320 0.004 0.000 0.270 65 K C 0.259 176.795 176.600 -0.107 0.000 0.980 65 K CA 0.225 56.448 56.287 -0.106 0.000 0.953 65 K CB 0.509 32.955 32.500 -0.090 0.000 0.925 65 K HN 0.432 nan 8.250 nan 0.000 0.497 66 K N 1.941 122.287 120.400 -0.089 0.000 2.510 66 K HA -0.233 4.089 4.320 0.004 0.000 0.272 66 K C -0.059 176.501 176.600 -0.067 0.000 1.025 66 K CA 0.701 56.947 56.287 -0.069 0.000 1.134 66 K CB 0.065 32.533 32.500 -0.053 0.000 0.827 66 K HN 0.759 nan 8.250 nan 0.000 0.485 67 D N 0.337 120.699 120.400 -0.064 0.000 3.090 67 D HA -0.181 4.462 4.640 0.004 0.000 0.215 67 D C -1.184 175.072 176.300 -0.073 0.000 1.140 67 D CA 1.665 55.630 54.000 -0.058 0.000 0.937 67 D CB -1.125 39.650 40.800 -0.041 0.000 1.108 67 D HN 0.849 nan 8.370 nan 0.000 0.420 68 S N -2.530 113.107 115.700 -0.105 0.000 2.546 68 S HA 0.648 5.121 4.470 0.004 0.000 0.274 68 S C 0.842 175.332 174.600 -0.183 0.000 1.121 68 S CA 0.116 58.244 58.200 -0.120 0.000 0.887 68 S CB 1.848 64.983 63.200 -0.109 0.000 1.094 68 S HN 0.312 nan 8.310 nan 0.000 0.474 69 T N -1.325 113.131 114.554 -0.162 0.000 3.060 69 T HA 0.263 4.616 4.350 0.004 0.000 0.249 69 T C 0.234 174.796 174.700 -0.229 0.000 1.079 69 T CA -0.205 61.772 62.100 -0.206 0.000 1.013 69 T CB -0.216 68.585 68.868 -0.112 0.000 0.975 69 T HN 0.497 nan 8.240 nan 0.000 0.518 70 K N 1.561 121.866 120.400 -0.158 0.000 2.276 70 K HA 0.243 4.565 4.320 0.004 0.000 0.283 70 K C -0.839 175.695 176.600 -0.110 0.000 1.044 70 K CA -0.393 55.852 56.287 -0.069 0.000 0.944 70 K CB 0.854 33.336 32.500 -0.029 0.000 1.012 70 K HN 0.361 nan 8.250 nan 0.000 0.472 71 W N 1.889 123.166 121.300 -0.038 0.000 2.237 71 W HA 0.255 4.917 4.660 0.003 0.000 0.335 71 W C 0.977 177.458 176.519 -0.064 0.000 1.230 71 W CA -0.252 57.064 57.345 -0.047 0.000 1.253 71 W CB 0.596 30.029 29.460 -0.046 0.000 1.129 71 W HN 0.373 nan 8.180 nan 0.000 0.590 72 R N 2.800 123.413 120.500 0.187 0.000 2.637 72 R HA 0.256 4.599 4.340 0.004 0.000 0.291 72 R C -0.391 175.915 176.300 0.010 0.000 0.963 72 R CA -0.909 55.225 56.100 0.056 0.000 0.901 72 R CB 1.163 31.463 30.300 0.001 0.000 1.160 72 R HN 0.306 nan 8.270 nan 0.000 0.457 73 K N 4.608 124.979 120.400 -0.048 0.000 2.297 73 K HA 0.149 4.471 4.320 0.004 0.000 0.286 73 K C -1.352 175.134 176.600 -0.190 0.000 1.053 73 K CA -0.365 55.839 56.287 -0.138 0.000 0.940 73 K CB 0.719 33.130 32.500 -0.148 0.000 1.019 73 K HN 0.347 nan 8.250 nan 0.000 0.475 74 L N 5.651 126.650 121.223 -0.373 0.000 2.349 74 L HA 0.358 4.700 4.340 0.004 0.000 0.278 74 L C -1.312 175.294 176.870 -0.439 0.000 0.996 74 L CA -0.673 53.903 54.840 -0.439 0.000 0.825 74 L CB 1.807 43.420 42.059 -0.743 0.000 1.243 74 L HN 0.294 nan 8.230 nan 0.000 0.412 75 V N 3.395 123.163 119.914 -0.243 0.000 2.547 75 V HA 0.377 4.500 4.120 0.004 0.000 0.299 75 V C -0.482 175.509 176.094 -0.171 0.000 1.040 75 V CA -0.693 61.390 62.300 -0.362 0.000 0.913 75 V CB 1.741 33.080 31.823 -0.807 0.000 0.992 75 V HN 0.716 nan 8.190 nan 0.000 0.449 76 D N 2.718 123.075 120.400 -0.071 0.000 2.522 76 D HA 0.246 4.888 4.640 0.004 0.000 0.218 76 D C 0.378 176.707 176.300 0.048 0.000 1.149 76 D CA -0.231 53.871 54.000 0.169 0.000 0.981 76 D CB -0.076 40.965 40.800 0.402 0.000 1.041 76 D HN 0.433 nan 8.370 nan 0.000 0.518 77 F N 1.320 121.389 119.950 0.198 0.000 2.769 77 F HA 0.173 4.703 4.527 0.004 0.000 0.304 77 F C 2.184 178.094 175.800 0.184 0.000 1.158 77 F CA -0.299 57.812 58.000 0.186 0.000 1.398 77 F CB 0.153 39.292 39.000 0.231 0.000 1.094 77 F HN 0.147 nan 8.300 nan 0.000 0.553 78 R N 0.449 121.127 120.500 0.296 0.000 2.113 78 R HA -0.197 4.146 4.340 0.004 0.000 0.244 78 R C 2.045 178.443 176.300 0.164 0.000 1.142 78 R CA 1.689 57.903 56.100 0.190 0.000 0.953 78 R CB -0.295 30.051 30.300 0.077 0.000 0.860 78 R HN 0.250 nan 8.270 nan 0.000 0.438 79 E N 0.664 120.958 120.200 0.157 0.000 2.051 79 E HA -0.192 4.160 4.350 0.004 0.000 0.192 79 E C 2.015 178.701 176.600 0.144 0.000 0.991 79 E CA 0.903 57.377 56.400 0.124 0.000 0.799 79 E CB -0.370 29.398 29.700 0.113 0.000 0.748 79 E HN 0.157 nan 8.360 nan 0.000 0.449 80 L N 2.004 123.361 121.223 0.223 0.000 2.017 80 L HA -0.151 4.191 4.340 0.004 0.000 0.208 80 L C 1.649 178.700 176.870 0.302 0.000 1.073 80 L CA 1.648 56.634 54.840 0.243 0.000 0.745 80 L CB -0.733 41.529 42.059 0.340 0.000 0.894 80 L HN -0.014 nan 8.230 nan 0.000 0.432 81 N N 0.348 119.248 118.700 0.334 0.000 2.036 81 N HA -0.241 4.501 4.740 0.004 0.000 0.195 81 N C 1.811 177.391 175.510 0.116 0.000 1.037 81 N CA 1.807 54.998 53.050 0.235 0.000 0.855 81 N CB -0.337 38.261 38.487 0.184 0.000 1.033 81 N HN 0.418 nan 8.380 nan 0.000 0.423 82 K N 0.530 120.985 120.400 0.092 0.000 2.152 82 K HA -0.045 4.277 4.320 0.004 0.000 0.206 82 K C 1.991 178.598 176.600 0.011 0.000 1.048 82 K CA 0.996 57.304 56.287 0.035 0.000 0.933 82 K CB -0.009 32.509 32.500 0.030 0.000 0.721 82 K HN 0.216 nan 8.250 nan 0.000 0.447 83 R N -0.036 120.485 120.500 0.035 0.000 2.210 83 R HA 0.037 4.379 4.340 0.004 0.000 0.203 83 R C 0.422 176.726 176.300 0.007 0.000 1.010 83 R CA 0.428 56.526 56.100 -0.003 0.000 1.008 83 R CB 0.135 30.413 30.300 -0.035 0.000 0.923 83 R HN -0.006 nan 8.270 nan 0.000 0.469 84 T N 3.000 117.607 114.554 0.088 0.000 2.870 84 T HA 0.007 4.359 4.350 0.004 0.000 0.300 84 T C 0.300 174.899 174.700 -0.170 0.000 0.989 84 T CA -0.301 61.862 62.100 0.106 0.000 1.139 84 T CB 0.988 70.059 68.868 0.338 0.000 0.920 84 T HN 0.257 nan 8.240 nan 0.000 0.537 85 Q N 2.577 122.225 119.800 -0.252 0.000 2.730 85 Q HA 0.033 4.375 4.340 0.004 0.000 0.255 85 Q C -0.794 174.626 176.000 -0.967 0.000 1.155 85 Q CA -0.048 55.474 55.803 -0.468 0.000 1.035 85 Q CB 0.349 28.849 28.738 -0.397 0.000 1.335 85 Q HN 0.446 nan 8.270 nan 0.000 0.556 86 D N -0.496 119.300 120.400 -1.007 0.000 2.385 86 D HA 0.339 4.982 4.640 0.004 0.000 0.254 86 D C -0.820 174.482 176.300 -1.664 0.000 1.053 86 D CA -0.486 52.647 54.000 -1.445 0.000 0.992 86 D CB 0.573 40.696 40.800 -1.128 0.000 1.145 86 D HN 0.503 nan 8.370 nan 0.000 0.523 87 F N -0.185 119.129 119.950 -1.060 0.000 2.831 87 F HA 0.353 4.882 4.527 0.004 0.000 0.355 87 F C -0.240 175.495 175.800 -0.108 0.000 1.341 87 F CA -1.032 56.646 58.000 -0.536 0.000 1.201 87 F CB -0.196 38.543 39.000 -0.435 0.000 1.058 87 F HN 0.152 nan 8.300 nan 0.000 0.514 94 I N -0.227 120.469 120.570 0.210 0.000 2.525 94 I HA 0.742 4.914 4.170 0.004 0.000 0.301 94 I C -1.844 174.387 176.117 0.190 0.000 0.992 94 I CA -1.971 59.435 61.300 0.176 0.000 1.162 94 I CB 1.821 39.938 38.000 0.194 0.000 1.332 94 I HN 0.401 nan 8.210 nan 0.000 0.458 95 P HA 0.135 nan 4.420 nan 0.000 0.274 95 P C -1.189 176.182 177.300 0.119 0.000 1.256 95 P CA -0.055 63.093 63.100 0.080 0.000 0.795 95 P CB 0.450 32.160 31.700 0.017 0.000 1.038 96 H N 1.840 120.886 119.070 -0.040 0.000 2.800 96 H HA 0.205 4.763 4.556 0.004 0.000 0.291 96 H C -1.668 173.542 175.328 -0.196 0.000 1.076 96 H CA -1.741 54.179 56.048 -0.214 0.000 1.452 96 H CB 0.058 29.682 29.762 -0.230 0.000 1.461 96 H HN 0.157 nan 8.280 nan 0.000 0.488 97 P HA 0.070 nan 4.420 nan 0.000 0.249 97 P C 0.636 177.582 177.300 -0.591 0.000 1.737 97 P CA 0.107 62.932 63.100 -0.457 0.000 1.128 97 P CB 0.108 31.633 31.700 -0.293 0.000 1.942 98 A N 3.784 126.361 122.820 -0.404 0.000 2.001 98 A HA -0.260 4.062 4.320 0.004 0.000 0.224 98 A C 2.342 179.792 177.584 -0.224 0.000 1.203 98 A CA 2.393 54.285 52.037 -0.241 0.000 0.667 98 A CB -1.729 17.220 19.000 -0.085 0.000 0.823 98 A HN 0.469 nan 8.150 nan 0.000 0.473 99 G N -0.508 108.175 108.800 -0.195 0.000 2.450 99 G HA2 -0.206 3.756 3.960 0.004 0.000 0.220 99 G HA3 -0.206 3.756 3.960 0.004 0.000 0.220 99 G C 1.419 176.227 174.900 -0.153 0.000 1.130 99 G CA 1.144 46.160 45.100 -0.141 0.000 0.760 99 G HN 0.567 nan 8.290 nan 0.000 0.557 100 I N 1.808 122.252 120.570 -0.211 0.000 2.185 100 I HA -0.246 3.926 4.170 0.004 0.000 0.246 100 I C 2.742 178.759 176.117 -0.167 0.000 1.088 100 I CA 2.111 63.312 61.300 -0.165 0.000 1.347 100 I CB -0.111 37.757 38.000 -0.220 0.000 1.041 100 I HN 0.413 nan 8.210 nan 0.000 0.415 101 K N -0.147 120.134 120.400 -0.197 0.000 2.555 101 K HA -0.085 4.237 4.320 0.004 0.000 0.193 101 K C 1.397 177.852 176.600 -0.242 0.000 1.032 101 K CA 1.058 57.204 56.287 -0.235 0.000 1.004 101 K CB -0.261 32.110 32.500 -0.216 0.000 0.804 101 K HN 0.245 nan 8.250 nan 0.000 0.496 102 K N 0.869 121.164 120.400 -0.176 0.000 2.440 102 K HA 0.157 4.479 4.320 0.004 0.000 0.206 102 K C -0.460 176.066 176.600 -0.124 0.000 1.025 102 K CA -0.251 55.950 56.287 -0.144 0.000 1.135 102 K CB 0.587 33.028 32.500 -0.099 0.000 0.856 102 K HN -0.022 nan 8.250 nan 0.000 0.502 103 K N 0.933 121.250 120.400 -0.137 0.000 2.118 103 K HA 0.182 4.505 4.320 0.004 0.000 0.267 103 K C 0.729 177.264 176.600 -0.108 0.000 0.991 103 K CA -0.149 56.082 56.287 -0.093 0.000 0.916 103 K CB 1.299 33.766 32.500 -0.055 0.000 1.041 103 K HN -0.076 nan 8.250 nan 0.000 0.455 104 K N 0.634 120.997 120.400 -0.061 0.000 2.057 104 K HA -0.024 4.298 4.320 0.004 0.000 0.207 104 K C 0.282 176.880 176.600 -0.004 0.000 1.049 104 K CA 1.109 57.378 56.287 -0.030 0.000 0.931 104 K CB 0.131 32.625 32.500 -0.011 0.000 0.714 104 K HN 0.366 nan 8.250 nan 0.000 0.440 105 S N 0.111 115.738 115.700 -0.122 0.000 2.536 105 S HA 0.446 4.918 4.470 0.004 0.000 0.287 105 S C -1.051 173.423 174.600 -0.209 0.000 1.101 105 S CA -0.870 57.147 58.200 -0.306 0.000 0.950 105 S CB 2.754 65.584 63.200 -0.615 0.000 1.056 105 S HN -0.128 nan 8.310 nan 0.000 0.481 106 V N 2.416 122.228 119.914 -0.169 0.000 2.638 106 V HA 0.606 4.729 4.120 0.004 0.000 0.306 106 V C -0.407 175.752 176.094 0.108 0.000 1.052 106 V CA -0.486 61.845 62.300 0.051 0.000 0.885 106 V CB 2.239 34.103 31.823 0.069 0.000 0.999 106 V HN 0.920 nan 8.190 nan 0.000 0.424 107 T N 3.734 118.411 114.554 0.205 0.000 2.856 107 T HA 0.676 5.028 4.350 0.004 0.000 0.283 107 T C -0.496 174.254 174.700 0.082 0.000 1.008 107 T CA -0.448 61.744 62.100 0.152 0.000 0.997 107 T CB 1.926 70.903 68.868 0.180 0.000 0.992 107 T HN 0.380 nan 8.240 nan 0.000 0.454 108 V N 3.854 123.773 119.914 0.008 0.000 2.547 108 V HA 0.616 4.739 4.120 0.004 0.000 0.299 108 V C -0.421 175.582 176.094 -0.152 0.000 1.040 108 V CA -0.851 61.343 62.300 -0.178 0.000 0.913 108 V CB 1.342 33.042 31.823 -0.204 0.000 0.992 108 V HN 0.675 nan 8.190 nan 0.000 0.449 109 L N 2.606 123.705 121.223 -0.207 0.000 2.401 109 L HA 0.569 4.912 4.340 0.004 0.000 0.266 109 L C -0.926 175.853 176.870 -0.151 0.000 0.991 109 L CA -0.615 54.138 54.840 -0.146 0.000 0.818 109 L CB 2.328 44.308 42.059 -0.132 0.000 1.321 109 L HN 0.531 nan 8.230 nan 0.000 0.413 110 D N 1.998 122.329 120.400 -0.116 0.000 2.380 110 D HA 0.235 4.877 4.640 0.004 0.000 0.230 110 D C 0.349 176.572 176.300 -0.128 0.000 1.154 110 D CA -0.201 53.737 54.000 -0.104 0.000 0.859 110 D CB 1.715 42.466 40.800 -0.081 0.000 1.045 110 D HN 0.316 nan 8.370 nan 0.000 0.495 111 V N 2.161 121.974 119.914 -0.168 0.000 3.177 111 V HA 0.438 4.560 4.120 0.004 0.000 0.342 111 V C 1.574 177.390 176.094 -0.463 0.000 1.379 111 V CA 0.289 62.428 62.300 -0.267 0.000 1.191 111 V CB 0.371 32.035 31.823 -0.266 0.000 1.167 111 V HN 0.422 nan 8.190 nan 0.000 0.471 112 G N 1.099 109.716 108.800 -0.305 0.000 2.448 112 G HA2 -0.202 3.760 3.960 0.004 0.000 0.219 112 G HA3 -0.202 3.760 3.960 0.004 0.000 0.219 112 G C 0.814 175.503 174.900 -0.351 0.000 1.127 112 G CA 1.107 46.019 45.100 -0.315 0.000 0.766 112 G HN 0.599 nan 8.290 nan 0.000 0.552 113 D N 0.586 120.861 120.400 -0.209 0.000 2.378 113 D HA 0.149 4.792 4.640 0.004 0.000 0.222 113 D C 2.432 178.652 176.300 -0.134 0.000 0.980 113 D CA 0.770 54.754 54.000 -0.027 0.000 0.907 113 D CB 0.015 40.842 40.800 0.044 0.000 0.899 113 D HN 0.360 nan 8.370 nan 0.000 0.527 114 A N -0.231 122.259 122.820 -0.551 0.000 2.067 114 A HA -0.100 4.223 4.320 0.004 0.000 0.217 114 A C 1.247 178.312 177.584 -0.865 0.000 1.156 114 A CA 0.553 52.135 52.037 -0.759 0.000 0.683 114 A CB -0.533 17.826 19.000 -1.069 0.000 0.808 114 A HN 0.205 nan 8.150 nan 0.000 0.455 115 Y N -0.191 119.775 120.300 -0.555 0.000 2.293 115 Y HA -0.125 4.427 4.550 0.004 0.000 0.291 115 Y C 2.048 177.867 175.900 -0.135 0.000 1.137 115 Y CA 0.562 58.436 58.100 -0.377 0.000 1.202 115 Y CB -1.332 36.999 38.460 -0.214 0.000 0.990 115 Y HN 0.555 nan 8.280 nan 0.000 0.537 116 F N -0.161 119.839 119.950 0.085 0.000 2.333 116 F HA -0.078 4.451 4.527 0.004 0.000 0.300 116 F C 1.637 177.498 175.800 0.102 0.000 1.083 116 F CA 1.051 59.119 58.000 0.112 0.000 1.395 116 F CB -1.127 37.928 39.000 0.092 0.000 1.056 116 F HN -0.167 nan 8.300 nan 0.000 0.529 117 S N 0.231 115.484 115.700 -0.746 0.000 2.720 117 S HA 0.214 4.687 4.470 0.004 0.000 0.222 117 S C 0.159 174.708 174.600 -0.085 0.000 0.958 117 S CA 0.079 57.966 58.200 -0.523 0.000 0.943 117 S CB -0.561 62.317 63.200 -0.538 0.000 0.779 117 S HN 0.132 nan 8.310 nan 0.000 0.526 118 V N 3.626 123.555 119.914 0.025 0.000 2.577 118 V HA 0.387 4.509 4.120 0.004 0.000 0.303 118 V C -2.518 173.650 176.094 0.123 0.000 1.042 118 V CA -2.339 60.025 62.300 0.106 0.000 0.872 118 V CB 2.172 34.102 31.823 0.178 0.000 0.998 118 V HN 0.005 nan 8.190 nan 0.000 0.423 119 P HA 0.258 nan 4.420 nan 0.000 0.275 119 P C -0.877 176.488 177.300 0.108 0.000 1.227 119 P CA -0.303 62.864 63.100 0.112 0.000 0.781 119 P CB 1.817 33.572 31.700 0.091 0.000 0.906 120 L N 3.031 124.324 121.223 0.116 0.000 2.325 120 L HA 0.370 4.712 4.340 0.004 0.000 0.279 120 L C 0.221 177.154 176.870 0.105 0.000 1.054 120 L CA -0.481 54.424 54.840 0.109 0.000 0.804 120 L CB 0.503 42.623 42.059 0.102 0.000 1.200 120 L HN 0.279 nan 8.230 nan 0.000 0.436 121 D N 2.920 123.385 120.400 0.108 0.000 2.586 121 D HA -0.094 4.548 4.640 0.004 0.000 0.234 121 D C 0.908 177.281 176.300 0.121 0.000 1.132 121 D CA 0.673 54.739 54.000 0.110 0.000 0.860 121 D CB 0.805 41.677 40.800 0.119 0.000 1.159 121 D HN 0.721 nan 8.370 nan 0.000 0.490 122 E N 2.470 122.721 120.200 0.085 0.000 2.160 122 E HA -0.200 4.152 4.350 0.004 0.000 0.195 122 E C 0.981 177.609 176.600 0.045 0.000 0.991 122 E CA 1.011 57.446 56.400 0.059 0.000 0.810 122 E CB 0.134 29.860 29.700 0.043 0.000 0.742 122 E HN 0.548 nan 8.360 nan 0.000 0.466 123 D N -0.352 120.094 120.400 0.076 0.000 2.310 123 D HA -0.104 4.539 4.640 0.004 0.000 0.212 123 D C 1.115 177.465 176.300 0.083 0.000 0.965 123 D CA 0.685 54.726 54.000 0.070 0.000 0.879 123 D CB 0.014 40.881 40.800 0.113 0.000 0.921 123 D HN 0.118 nan 8.370 nan 0.000 0.510 124 F N 0.825 120.758 119.950 -0.029 0.000 2.731 124 F HA 0.185 4.714 4.527 0.004 0.000 0.298 124 F C 1.965 177.691 175.800 -0.122 0.000 1.106 124 F CA -0.078 57.919 58.000 -0.005 0.000 1.329 124 F CB 0.250 39.270 39.000 0.033 0.000 1.100 124 F HN -0.258 nan 8.300 nan 0.000 0.592 125 R N 1.003 121.455 120.500 -0.080 0.000 2.091 125 R HA -0.184 4.158 4.340 0.004 0.000 0.238 125 R C 2.268 178.445 176.300 -0.204 0.000 1.136 125 R CA 1.893 57.936 56.100 -0.095 0.000 0.959 125 R CB -0.496 29.801 30.300 -0.004 0.000 0.856 125 R HN 0.336 nan 8.270 nan 0.000 0.437 126 K N 0.130 120.333 120.400 -0.330 0.000 2.127 126 K HA -0.224 4.098 4.320 0.004 0.000 0.208 126 K C 1.334 177.795 176.600 -0.231 0.000 1.047 126 K CA 1.885 58.002 56.287 -0.283 0.000 0.927 126 K CB -0.555 31.736 32.500 -0.348 0.000 0.716 126 K HN 0.243 nan 8.250 nan 0.000 0.450 127 Y N 2.431 122.510 120.300 -0.368 0.000 2.571 127 Y HA -0.037 4.515 4.550 0.004 0.000 0.294 127 Y C 2.244 177.977 175.900 -0.278 0.000 1.141 127 Y CA 1.107 58.870 58.100 -0.563 0.000 1.308 127 Y CB -0.620 37.220 38.460 -1.034 0.000 1.002 127 Y HN 0.340 nan 8.280 nan 0.000 0.551 128 T N -2.546 111.993 114.554 -0.026 0.000 3.144 128 T HA 0.462 4.815 4.350 0.004 0.000 0.249 128 T C 0.903 175.823 174.700 0.366 0.000 1.089 128 T CA 0.012 62.245 62.100 0.221 0.000 0.989 128 T CB -0.584 68.421 68.868 0.228 0.000 0.992 128 T HN 0.215 nan 8.240 nan 0.000 0.540 129 A N 1.987 124.937 122.820 0.217 0.000 2.566 129 A HA 0.483 4.805 4.320 0.004 0.000 0.245 129 A C -0.002 177.708 177.584 0.210 0.000 1.056 129 A CA -0.291 51.834 52.037 0.147 0.000 0.757 129 A CB -0.813 18.247 19.000 0.100 0.000 0.979 129 A HN 0.784 nan 8.150 nan 0.000 0.508 130 F N -0.022 119.971 119.950 0.073 0.000 2.613 130 F HA 0.840 5.369 4.527 0.004 0.000 0.314 130 F C -0.341 175.465 175.800 0.010 0.000 1.075 130 F CA -0.852 57.156 58.000 0.013 0.000 0.945 130 F CB 1.529 40.526 39.000 -0.005 0.000 1.310 130 F HN 0.277 nan 8.300 nan 0.000 0.467 131 T N 3.166 117.797 114.554 0.127 0.000 2.879 131 T HA 0.514 4.866 4.350 0.004 0.000 0.290 131 T C -0.504 174.244 174.700 0.079 0.000 0.993 131 T CA -0.388 61.715 62.100 0.005 0.000 0.975 131 T CB 1.249 70.089 68.868 -0.046 0.000 0.981 131 T HN 0.576 nan 8.240 nan 0.000 0.439 132 I N 6.509 127.126 120.570 0.080 0.000 2.322 132 I HA 0.249 4.421 4.170 0.004 0.000 0.292 132 I C -1.656 174.459 176.117 -0.003 0.000 1.060 132 I CA -2.159 59.183 61.300 0.070 0.000 1.309 132 I CB 1.095 39.163 38.000 0.114 0.000 1.415 132 I HN 0.327 nan 8.210 nan 0.000 0.492 133 P HA 0.094 nan 4.420 nan 0.000 0.274 133 P C -0.694 176.585 177.300 -0.035 0.000 1.260 133 P CA -0.297 62.781 63.100 -0.037 0.000 0.793 133 P CB 0.989 32.663 31.700 -0.043 0.000 1.048 134 S N -0.782 114.897 115.700 -0.035 0.000 2.526 134 S HA 0.491 4.964 4.470 0.004 0.000 0.293 134 S C 0.033 174.614 174.600 -0.031 0.000 1.092 134 S CA -0.995 57.185 58.200 -0.034 0.000 0.980 134 S CB 0.569 63.748 63.200 -0.035 0.000 1.048 134 S HN 0.285 nan 8.310 nan 0.000 0.483 135 I N 3.048 123.599 120.570 -0.031 0.000 2.683 135 I HA 0.044 4.216 4.170 0.004 0.000 0.286 135 I C 1.252 177.355 176.117 -0.023 0.000 1.175 135 I CA 0.467 61.750 61.300 -0.027 0.000 1.429 135 I CB -0.212 37.772 38.000 -0.027 0.000 1.371 135 I HN 1.042 nan 8.210 nan 0.000 0.569 136 N N 4.999 123.687 118.700 -0.021 0.000 2.732 136 N HA -0.284 4.458 4.740 0.004 0.000 0.250 136 N C 0.036 175.535 175.510 -0.020 0.000 1.097 136 N CA 1.306 54.346 53.050 -0.018 0.000 0.812 136 N CB -0.898 37.579 38.487 -0.016 0.000 1.148 136 N HN 0.828 nan 8.380 nan 0.000 0.572 137 N N -1.110 117.576 118.700 -0.023 0.000 2.740 137 N HA -0.212 4.531 4.740 0.004 0.000 0.248 137 N C -0.094 175.401 175.510 -0.025 0.000 1.062 137 N CA 1.314 54.349 53.050 -0.025 0.000 0.704 137 N CB -1.247 37.226 38.487 -0.022 0.000 0.968 137 N HN 0.728 nan 8.380 nan 0.000 0.547 138 E N -0.705 119.480 120.200 -0.025 0.000 2.385 138 E HA 0.053 4.405 4.350 0.004 0.000 0.194 138 E C 0.082 176.665 176.600 -0.029 0.000 1.013 138 E CA 0.710 57.096 56.400 -0.025 0.000 0.866 138 E CB 0.395 30.082 29.700 -0.022 0.000 0.832 138 E HN 0.237 nan 8.360 nan 0.000 0.500 139 T N 1.665 116.200 114.554 -0.032 0.000 2.887 139 T HA 0.362 4.714 4.350 0.004 0.000 0.288 139 T C -2.575 172.098 174.700 -0.045 0.000 1.021 139 T CA -1.617 60.460 62.100 -0.038 0.000 1.000 139 T CB 2.006 70.851 68.868 -0.038 0.000 1.034 139 T HN -0.188 nan 8.240 nan 0.000 0.467 140 P HA 0.332 nan 4.420 nan 0.000 0.272 140 P C 0.178 177.435 177.300 -0.072 0.000 1.240 140 P CA -0.318 62.745 63.100 -0.063 0.000 0.791 140 P CB 0.330 31.987 31.700 -0.072 0.000 0.978 141 G N 0.899 109.653 108.800 -0.077 0.000 2.483 141 G HA2 0.326 4.288 3.960 0.004 0.000 0.248 141 G HA3 0.326 4.288 3.960 0.004 0.000 0.248 141 G C -0.305 174.520 174.900 -0.124 0.000 1.248 141 G CA -0.556 44.494 45.100 -0.082 0.000 0.838 141 G HN 0.413 nan 8.290 nan 0.000 0.566 142 I N 2.651 123.146 120.570 -0.125 0.000 2.281 142 I HA 0.202 4.374 4.170 0.004 0.000 0.293 142 I C 0.390 176.293 176.117 -0.358 0.000 1.085 142 I CA -0.578 60.581 61.300 -0.235 0.000 1.257 142 I CB 0.499 38.418 38.000 -0.135 0.000 1.430 142 I HN 0.153 nan 8.210 nan 0.000 0.489 143 R N 6.044 126.277 120.500 -0.444 0.000 2.298 143 R HA 0.455 4.798 4.340 0.004 0.000 0.310 143 R C -1.151 174.723 176.300 -0.711 0.000 1.068 143 R CA -0.257 55.561 56.100 -0.469 0.000 0.957 143 R CB 0.886 30.998 30.300 -0.313 0.000 1.003 143 R HN 0.418 nan 8.270 nan 0.000 0.454 144 Y N 0.087 119.975 120.300 -0.687 0.000 2.638 144 Y HA 0.288 4.841 4.550 0.004 0.000 0.339 144 Y C 0.263 175.794 175.900 -0.615 0.000 1.084 144 Y CA -0.871 56.816 58.100 -0.689 0.000 1.068 144 Y CB 1.997 39.898 38.460 -0.932 0.000 1.294 144 Y HN 0.475 nan 8.280 nan 0.000 0.480 145 Q N -0.613 119.131 119.800 -0.092 0.000 2.511 145 Q HA 0.550 4.892 4.340 0.004 0.000 0.289 145 Q C -2.196 173.898 176.000 0.156 0.000 1.021 145 Q CA -1.108 54.743 55.803 0.080 0.000 0.785 145 Q CB 2.198 30.960 28.738 0.040 0.000 1.472 145 Q HN 0.611 nan 8.270 nan 0.000 0.411 146 Y N 0.575 120.979 120.300 0.174 0.000 2.335 146 Y HA 0.310 4.862 4.550 0.004 0.000 0.323 146 Y C 0.460 176.413 175.900 0.089 0.000 1.224 146 Y CA 0.048 58.241 58.100 0.155 0.000 1.241 146 Y CB 1.688 40.240 38.460 0.153 0.000 1.235 146 Y HN 0.801 nan 8.280 nan 0.000 0.492 147 N N -0.270 118.587 118.700 0.262 0.000 2.332 147 N HA 0.122 4.864 4.740 0.004 0.000 0.190 147 N C -0.862 174.767 175.510 0.199 0.000 1.117 147 N CA 0.090 53.245 53.050 0.176 0.000 0.883 147 N CB 0.960 39.523 38.487 0.126 0.000 1.089 147 N HN 0.329 nan 8.380 nan 0.000 0.480 148 V N -1.370 118.713 119.914 0.283 0.000 3.113 148 V HA 0.499 4.621 4.120 0.004 0.000 0.316 148 V C -0.054 176.174 176.094 0.223 0.000 1.125 148 V CA -1.345 61.108 62.300 0.255 0.000 1.026 148 V CB 1.329 33.334 31.823 0.304 0.000 1.080 148 V HN -0.062 nan 8.190 nan 0.000 0.444 149 L N 2.624 123.940 121.223 0.156 0.000 2.628 149 L HA 0.252 4.595 4.340 0.004 0.000 0.274 149 L C -2.181 174.685 176.870 -0.006 0.000 1.209 149 L CA -0.766 54.115 54.840 0.069 0.000 0.930 149 L CB 0.038 42.133 42.059 0.060 0.000 1.183 149 L HN 0.531 nan 8.230 nan 0.000 0.492 150 P HA 0.204 nan 4.420 nan 0.000 0.286 150 P C -1.308 175.901 177.300 -0.153 0.000 1.261 150 P CA -0.742 62.061 63.100 -0.494 0.000 0.821 150 P CB 0.767 31.814 31.700 -1.088 0.000 1.013 151 Q N 1.088 120.932 119.800 0.073 0.000 2.296 151 Q HA 0.455 4.797 4.340 0.004 0.000 0.262 151 Q C 0.962 177.114 176.000 0.254 0.000 0.981 151 Q CA 0.255 56.183 55.803 0.207 0.000 0.905 151 Q CB 0.233 29.111 28.738 0.234 0.000 1.186 151 Q HN 0.862 nan 8.270 nan 0.000 0.399 152 G N 2.020 110.954 108.800 0.224 0.000 2.201 152 G HA2 -0.225 3.737 3.960 0.004 0.000 0.212 152 G HA3 -0.225 3.737 3.960 0.004 0.000 0.212 152 G C -0.869 174.218 174.900 0.312 0.000 0.994 152 G CA -0.472 44.851 45.100 0.372 0.000 0.644 152 G HN 0.634 nan 8.290 nan 0.000 0.508 153 W N 3.265 124.387 121.300 -0.296 0.000 2.391 153 W HA 0.616 5.278 4.660 0.004 0.000 0.311 153 W C 1.448 177.789 176.519 -0.297 0.000 1.087 153 W CA -0.904 56.153 57.345 -0.480 0.000 1.209 153 W CB 0.964 29.892 29.460 -0.885 0.000 1.273 153 W HN 0.200 nan 8.180 nan 0.000 0.482 154 K N 3.019 123.060 120.400 -0.599 0.000 2.281 154 K HA -0.107 4.216 4.320 0.004 0.000 0.203 154 K C 1.591 177.599 176.600 -0.986 0.000 1.046 154 K CA 1.804 57.728 56.287 -0.606 0.000 0.938 154 K CB -0.485 31.813 32.500 -0.338 0.000 0.737 154 K HN 0.637 nan 8.250 nan 0.000 0.458 155 G N 0.558 108.133 108.800 -2.041 0.000 2.484 155 G HA2 -0.164 3.798 3.960 0.004 0.000 0.218 155 G HA3 -0.164 3.798 3.960 0.004 0.000 0.218 155 G C 1.280 175.392 174.900 -1.314 0.000 1.130 155 G CA 0.532 44.293 45.100 -2.232 0.000 0.784 155 G HN 0.342 nan 8.290 nan 0.000 0.543 156 S N 1.469 116.608 115.700 -0.935 0.000 2.345 156 S HA -0.056 4.417 4.470 0.004 0.000 0.220 156 S C 0.291 174.429 174.600 -0.771 0.000 1.031 156 S CA 1.468 59.192 58.200 -0.794 0.000 0.996 156 S CB -0.723 61.787 63.200 -1.151 0.000 0.882 156 S HN 0.389 nan 8.310 nan 0.000 0.445 157 P HA 0.003 nan 4.420 nan 0.000 0.220 157 P C 1.155 178.355 177.300 -0.166 0.000 1.148 157 P CA 1.291 64.287 63.100 -0.174 0.000 0.803 157 P CB -0.042 31.588 31.700 -0.117 0.000 0.782 158 A N 0.657 123.230 122.820 -0.411 0.000 1.841 158 A HA -0.117 4.205 4.320 0.004 0.000 0.214 158 A C 2.387 179.736 177.584 -0.393 0.000 1.195 158 A CA 1.336 53.087 52.037 -0.478 0.000 0.611 158 A CB -1.514 16.874 19.000 -1.020 0.000 0.835 158 A HN 0.082 nan 8.150 nan 0.000 0.443 159 I N -1.976 118.324 120.570 -0.450 0.000 2.286 159 I HA -0.206 3.967 4.170 0.004 0.000 0.248 159 I C 2.085 178.152 176.117 -0.082 0.000 1.115 159 I CA 1.354 62.498 61.300 -0.260 0.000 1.392 159 I CB -0.208 37.666 38.000 -0.209 0.000 1.065 159 I HN 0.403 nan 8.210 nan 0.000 0.418 160 F N 1.207 121.065 119.950 -0.153 0.000 2.769 160 F HA -0.034 4.496 4.527 0.004 0.000 0.304 160 F C 2.151 177.915 175.800 -0.060 0.000 1.158 160 F CA 0.186 58.159 58.000 -0.045 0.000 1.398 160 F CB -0.087 38.993 39.000 0.134 0.000 1.094 160 F HN -0.002 nan 8.300 nan 0.000 0.553 161 Q N 0.706 120.456 119.800 -0.085 0.000 2.020 161 Q HA -0.191 4.151 4.340 0.004 0.000 0.202 161 Q C 2.507 178.386 176.000 -0.203 0.000 0.982 161 Q CA 2.566 58.308 55.803 -0.101 0.000 0.838 161 Q CB -0.557 28.143 28.738 -0.064 0.000 0.899 161 Q HN 0.435 nan 8.270 nan 0.000 0.423 162 S N -0.951 114.624 115.700 -0.209 0.000 2.374 162 S HA -0.186 4.286 4.470 0.004 0.000 0.227 162 S C 2.104 176.519 174.600 -0.309 0.000 1.037 162 S CA 1.616 59.693 58.200 -0.205 0.000 1.024 162 S CB -0.679 62.426 63.200 -0.159 0.000 0.861 162 S HN 0.342 nan 8.310 nan 0.000 0.456 163 S N 1.349 116.734 115.700 -0.526 0.000 2.414 163 S HA 0.134 4.607 4.470 0.004 0.000 0.227 163 S C 1.771 175.930 174.600 -0.736 0.000 1.022 163 S CA 1.140 58.924 58.200 -0.694 0.000 0.958 163 S CB -0.414 62.152 63.200 -1.057 0.000 0.797 163 S HN 0.493 nan 8.310 nan 0.000 0.493 164 M N 2.217 121.382 119.600 -0.726 0.000 2.132 164 M HA -0.050 4.432 4.480 0.004 0.000 0.263 164 M C 2.312 178.454 176.300 -0.263 0.000 1.065 164 M CA 1.789 56.861 55.300 -0.381 0.000 1.122 164 M CB -1.247 31.299 32.600 -0.091 0.000 1.365 164 M HN 0.306 nan 8.290 nan 0.000 0.411 165 T N -0.301 114.130 114.554 -0.205 0.000 2.684 165 T HA -0.208 4.144 4.350 0.004 0.000 0.267 165 T C 1.885 176.507 174.700 -0.130 0.000 1.036 165 T CA 2.161 64.188 62.100 -0.122 0.000 1.148 165 T CB -0.201 68.618 68.868 -0.082 0.000 0.863 165 T HN 0.514 nan 8.240 nan 0.000 0.436 166 K N 0.779 121.073 120.400 -0.176 0.000 2.020 166 K HA -0.077 4.245 4.320 0.004 0.000 0.212 166 K C 2.308 178.814 176.600 -0.156 0.000 1.050 166 K CA 2.060 58.263 56.287 -0.140 0.000 0.929 166 K CB -0.583 31.818 32.500 -0.165 0.000 0.714 166 K HN 0.714 nan 8.250 nan 0.000 0.443 167 I N -1.162 119.184 120.570 -0.373 0.000 2.916 167 I HA -0.163 4.009 4.170 0.004 0.000 0.267 167 I C 1.422 177.347 176.117 -0.319 0.000 1.263 167 I CA 1.254 62.242 61.300 -0.521 0.000 1.471 167 I CB -0.068 37.235 38.000 -1.161 0.000 1.089 167 I HN 0.070 nan 8.210 nan 0.000 0.468 168 L N 0.308 121.433 121.223 -0.163 0.000 2.425 168 L HA 0.135 4.477 4.340 0.004 0.000 0.215 168 L C 2.396 179.347 176.870 0.135 0.000 1.065 168 L CA 0.276 55.099 54.840 -0.029 0.000 0.842 168 L CB -0.290 41.744 42.059 -0.042 0.000 1.033 168 L HN 0.134 nan 8.230 nan 0.000 0.474 169 E N 0.827 121.079 120.200 0.086 0.000 2.095 169 E HA -0.292 4.060 4.350 0.004 0.000 0.212 169 E C -0.687 176.000 176.600 0.145 0.000 1.044 169 E CA 2.078 58.536 56.400 0.097 0.000 0.857 169 E CB -1.315 28.423 29.700 0.063 0.000 0.764 169 E HN 0.381 nan 8.360 nan 0.000 0.462 170 P HA -0.219 nan 4.420 nan 0.000 0.217 170 P C 1.245 178.659 177.300 0.189 0.000 1.162 170 P CA 1.292 64.501 63.100 0.182 0.000 0.901 170 P CB -0.142 31.689 31.700 0.217 0.000 0.793 171 F N 0.089 120.145 119.950 0.177 0.000 2.146 171 F HA -0.106 4.423 4.527 0.004 0.000 0.298 171 F C 2.296 178.141 175.800 0.075 0.000 1.096 171 F CA 1.378 59.462 58.000 0.140 0.000 1.275 171 F CB -0.432 38.694 39.000 0.209 0.000 1.008 171 F HN -0.294 nan 8.300 nan 0.000 0.480 172 R N 0.078 120.673 120.500 0.159 0.000 2.091 172 R HA -0.192 4.150 4.340 0.004 0.000 0.238 172 R C 2.020 178.290 176.300 -0.049 0.000 1.136 172 R CA 1.890 58.018 56.100 0.047 0.000 0.959 172 R CB -0.306 30.049 30.300 0.093 0.000 0.856 172 R HN 0.146 nan 8.270 nan 0.000 0.437 173 K N 0.506 120.891 120.400 -0.024 0.000 2.076 173 K HA -0.051 4.271 4.320 0.004 0.000 0.204 173 K C 2.065 178.613 176.600 -0.085 0.000 1.051 173 K CA 1.148 57.412 56.287 -0.039 0.000 0.949 173 K CB -0.052 32.443 32.500 -0.008 0.000 0.726 173 K HN 0.183 nan 8.250 nan 0.000 0.443 174 Q N 0.349 120.078 119.800 -0.119 0.000 2.135 174 Q HA -0.087 4.256 4.340 0.004 0.000 0.204 174 Q C -0.366 175.500 176.000 -0.224 0.000 0.981 174 Q CA 1.212 56.921 55.803 -0.156 0.000 0.856 174 Q CB -0.113 28.524 28.738 -0.169 0.000 0.902 174 Q HN 0.295 nan 8.270 nan 0.000 0.425 175 N N 0.423 118.916 118.700 -0.344 0.000 2.682 175 N HA 0.122 4.864 4.740 0.004 0.000 0.252 175 N C -2.347 173.041 175.510 -0.204 0.000 1.081 175 N CA -1.124 51.730 53.050 -0.327 0.000 0.844 175 N CB 1.535 39.675 38.487 -0.578 0.000 1.167 175 N HN -0.006 nan 8.380 nan 0.000 0.523 176 P HA 0.056 nan 4.420 nan 0.000 0.255 176 P C -0.044 177.232 177.300 -0.039 0.000 1.248 176 P CA 0.542 63.605 63.100 -0.061 0.000 0.807 176 P CB 0.627 32.299 31.700 -0.046 0.000 1.150 177 D N -0.417 119.957 120.400 -0.044 0.000 2.340 177 D HA 0.133 4.776 4.640 0.004 0.000 0.220 177 D C 0.588 176.889 176.300 0.002 0.000 1.039 177 D CA 0.144 54.133 54.000 -0.019 0.000 0.866 177 D CB -0.154 40.636 40.800 -0.017 0.000 0.913 177 D HN 0.139 nan 8.370 nan 0.000 0.523 178 I N 0.569 121.140 120.570 0.002 0.000 2.437 178 I HA 0.258 4.431 4.170 0.004 0.000 0.298 178 I C -0.436 175.724 176.117 0.072 0.000 0.984 178 I CA -0.959 60.375 61.300 0.056 0.000 1.214 178 I CB 2.125 40.175 38.000 0.083 0.000 1.365 178 I HN -0.326 nan 8.210 nan 0.000 0.469 179 V N 6.906 126.875 119.914 0.092 0.000 2.495 179 V HA 0.476 4.598 4.120 0.004 0.000 0.298 179 V C -0.155 176.025 176.094 0.143 0.000 1.031 179 V CA -0.513 61.840 62.300 0.089 0.000 0.871 179 V CB 1.918 33.765 31.823 0.040 0.000 0.988 179 V HN 0.453 nan 8.190 nan 0.000 0.432 180 I N 4.879 125.544 120.570 0.157 0.000 2.410 180 I HA 0.444 4.616 4.170 0.004 0.000 0.286 180 I C -1.325 174.941 176.117 0.247 0.000 1.009 180 I CA -0.584 60.830 61.300 0.190 0.000 1.111 180 I CB 1.660 39.753 38.000 0.155 0.000 1.262 180 I HN 0.693 nan 8.210 nan 0.000 0.443 181 Y N 6.715 127.112 120.300 0.161 0.000 2.376 181 Y HA 0.426 4.979 4.550 0.004 0.000 0.340 181 Y C -0.635 175.455 175.900 0.317 0.000 0.965 181 Y CA -0.581 57.633 58.100 0.191 0.000 1.078 181 Y CB 1.622 40.173 38.460 0.151 0.000 1.193 181 Y HN 0.515 nan 8.280 nan 0.000 0.452 182 Q N 5.720 125.314 119.800 -0.343 0.000 2.293 182 Q HA 0.306 4.648 4.340 0.004 0.000 0.261 182 Q C -2.290 173.474 176.000 -0.395 0.000 0.960 182 Q CA -0.867 54.803 55.803 -0.220 0.000 0.882 182 Q CB 1.677 30.378 28.738 -0.062 0.000 1.275 182 Q HN 0.840 nan 8.270 nan 0.000 0.445 183 Y N 6.050 126.288 120.300 -0.105 0.000 2.354 183 Y HA 0.263 4.815 4.550 0.004 0.000 0.330 183 Y C 0.146 176.180 175.900 0.224 0.000 1.011 183 Y CA -0.530 57.595 58.100 0.042 0.000 1.099 183 Y CB 0.962 39.529 38.460 0.178 0.000 1.179 183 Y HN 0.910 nan 8.280 nan 0.000 0.442 184 M N 1.617 121.026 119.600 -0.319 0.000 7.319 184 M HA -0.399 4.083 4.480 0.004 0.000 0.329 184 M C 0.440 176.845 176.300 0.174 0.000 0.480 184 M CA 2.249 57.526 55.300 -0.038 0.000 1.311 184 M CB -1.389 31.351 32.600 0.233 0.000 0.421 184 M HN 0.789 nan 8.290 nan 0.000 0.888 185 D N 0.942 121.501 120.400 0.264 0.000 2.349 185 D HA 0.137 4.780 4.640 0.004 0.000 0.224 185 D C 0.028 176.381 176.300 0.089 0.000 1.029 185 D CA 0.523 54.650 54.000 0.212 0.000 0.879 185 D CB -0.092 40.815 40.800 0.178 0.000 0.906 185 D HN 0.345 nan 8.370 nan 0.000 0.528 186 D N 0.299 120.793 120.400 0.158 0.000 2.277 186 D HA 0.393 5.035 4.640 0.004 0.000 0.250 186 D C -0.312 175.948 176.300 -0.067 0.000 1.032 186 D CA -0.488 53.514 54.000 0.004 0.000 0.947 186 D CB 2.122 42.930 40.800 0.013 0.000 1.159 186 D HN -0.143 nan 8.370 nan 0.000 0.460 187 L N 1.582 122.655 121.223 -0.251 0.000 2.441 187 L HA 0.264 4.606 4.340 0.004 0.000 0.270 187 L C -1.603 175.127 176.870 -0.232 0.000 0.973 187 L CA -0.592 54.168 54.840 -0.133 0.000 0.842 187 L CB 1.249 43.247 42.059 -0.102 0.000 1.239 187 L HN 0.243 nan 8.230 nan 0.000 0.406 188 Y N 4.033 124.401 120.300 0.113 0.000 2.369 188 Y HA 0.534 5.086 4.550 0.004 0.000 0.337 188 Y C 0.014 176.001 175.900 0.145 0.000 0.961 188 Y CA -0.951 57.244 58.100 0.159 0.000 1.186 188 Y CB 1.316 39.923 38.460 0.245 0.000 1.139 188 Y HN 0.187 nan 8.280 nan 0.000 0.494 189 V N 3.440 123.476 119.914 0.203 0.000 2.364 189 V HA 0.693 4.815 4.120 0.004 0.000 0.272 189 V C 0.495 176.720 176.094 0.219 0.000 1.036 189 V CA -0.668 61.737 62.300 0.176 0.000 0.880 189 V CB 1.059 32.935 31.823 0.088 0.000 0.991 189 V HN 0.915 nan 8.190 nan 0.000 0.460 190 G N 3.168 112.088 108.800 0.199 0.000 2.530 190 G HA2 0.706 4.668 3.960 0.004 0.000 0.316 190 G HA3 0.706 4.668 3.960 0.004 0.000 0.316 190 G C -0.528 174.477 174.900 0.176 0.000 1.298 190 G CA -0.230 44.977 45.100 0.179 0.000 0.948 190 G HN 0.956 nan 8.290 nan 0.000 0.486 191 S N 0.335 116.169 115.700 0.223 0.000 2.570 191 S HA 0.420 4.892 4.470 0.004 0.000 0.270 191 S C -0.496 174.181 174.600 0.128 0.000 1.149 191 S CA -0.715 57.600 58.200 0.191 0.000 0.837 191 S CB 2.045 65.407 63.200 0.270 0.000 1.124 191 S HN 0.334 nan 8.310 nan 0.000 0.465 192 D N 0.920 121.369 120.400 0.082 0.000 2.350 192 D HA 0.265 4.907 4.640 0.004 0.000 0.213 192 D C 0.326 176.664 176.300 0.062 0.000 1.031 192 D CA -0.066 53.960 54.000 0.043 0.000 0.861 192 D CB -0.168 40.644 40.800 0.020 0.000 0.926 192 D HN 0.425 nan 8.370 nan 0.000 0.520 193 L N 1.989 123.281 121.223 0.114 0.000 2.554 193 L HA -0.010 4.333 4.340 0.004 0.000 0.293 193 L C 0.923 177.858 176.870 0.109 0.000 1.252 193 L CA -0.169 54.740 54.840 0.115 0.000 0.862 193 L CB 0.132 42.282 42.059 0.152 0.000 1.113 193 L HN 0.163 nan 8.230 nan 0.000 0.510 194 E N 1.775 122.024 120.200 0.083 0.000 2.418 194 E HA -0.078 4.274 4.350 0.004 0.000 0.261 194 E C 0.898 177.562 176.600 0.108 0.000 1.070 194 E CA -0.329 56.113 56.400 0.069 0.000 0.931 194 E CB 0.471 30.203 29.700 0.053 0.000 0.954 194 E HN 0.439 nan 8.360 nan 0.000 0.439 195 I N 2.804 123.425 120.570 0.085 0.000 2.182 195 I HA -0.280 3.892 4.170 0.004 0.000 0.248 195 I C 1.806 178.016 176.117 0.155 0.000 1.073 195 I CA 2.714 64.083 61.300 0.116 0.000 1.335 195 I CB -0.834 37.220 38.000 0.090 0.000 1.031 195 I HN 0.811 nan 8.210 nan 0.000 0.420 196 G N -1.128 107.738 108.800 0.109 0.000 2.414 196 G HA2 -0.246 3.717 3.960 0.004 0.000 0.215 196 G HA3 -0.246 3.717 3.960 0.004 0.000 0.215 196 G C 1.495 176.455 174.900 0.099 0.000 1.188 196 G CA 0.670 45.825 45.100 0.093 0.000 0.783 196 G HN 0.561 nan 8.290 nan 0.000 0.537 197 Q N -0.808 119.053 119.800 0.101 0.000 2.436 197 Q HA -0.001 4.341 4.340 0.004 0.000 0.209 197 Q C 1.966 178.036 176.000 0.116 0.000 0.965 197 Q CA 0.802 56.659 55.803 0.090 0.000 0.910 197 Q CB 0.020 28.802 28.738 0.073 0.000 0.980 197 Q HN 0.771 nan 8.270 nan 0.000 0.491 198 H N 0.826 119.932 119.070 0.060 0.000 2.273 198 H HA 0.088 4.647 4.556 0.004 0.000 0.311 198 H C 1.905 177.277 175.328 0.074 0.000 1.057 198 H CA 1.208 57.299 56.048 0.070 0.000 1.360 198 H CB 0.292 30.094 29.762 0.067 0.000 1.414 198 H HN -0.070 nan 8.280 nan 0.000 0.516 199 R N -0.274 120.316 120.500 0.151 0.000 2.139 199 R HA -0.127 4.215 4.340 0.004 0.000 0.243 199 R C 2.274 178.584 176.300 0.017 0.000 1.145 199 R CA 1.842 57.987 56.100 0.075 0.000 0.976 199 R CB -0.480 29.900 30.300 0.133 0.000 0.866 199 R HN 0.616 nan 8.270 nan 0.000 0.449 200 T N -0.923 113.654 114.554 0.038 0.000 2.904 200 T HA -0.069 4.283 4.350 0.004 0.000 0.267 200 T C 1.810 176.531 174.700 0.036 0.000 1.059 200 T CA 0.945 63.067 62.100 0.036 0.000 1.137 200 T CB -0.009 68.886 68.868 0.046 0.000 0.879 200 T HN -0.002 nan 8.240 nan 0.000 0.467 201 K N 0.948 121.366 120.400 0.030 0.000 2.217 201 K HA 0.147 4.469 4.320 0.004 0.000 0.202 201 K C 1.979 178.635 176.600 0.093 0.000 1.051 201 K CA 0.550 56.891 56.287 0.090 0.000 0.952 201 K CB -0.670 31.876 32.500 0.077 0.000 0.736 201 K HN 0.308 nan 8.250 nan 0.000 0.453 202 I N 1.103 121.640 120.570 -0.055 0.000 2.163 202 I HA -0.178 3.994 4.170 0.004 0.000 0.240 202 I C 2.154 178.214 176.117 -0.094 0.000 1.081 202 I CA 1.255 62.486 61.300 -0.114 0.000 1.353 202 I CB -0.900 37.016 38.000 -0.140 0.000 1.054 202 I HN 0.327 nan 8.210 nan 0.000 0.407 203 E N 0.787 120.963 120.200 -0.039 0.000 2.118 203 E HA -0.269 4.083 4.350 0.004 0.000 0.195 203 E C 2.025 178.619 176.600 -0.010 0.000 0.992 203 E CA 1.164 57.549 56.400 -0.024 0.000 0.804 203 E CB -0.087 29.614 29.700 0.002 0.000 0.741 203 E HN 0.503 nan 8.360 nan 0.000 0.458 204 E N 0.238 120.459 120.200 0.035 0.000 2.085 204 E HA -0.190 4.163 4.350 0.004 0.000 0.194 204 E C 2.167 178.791 176.600 0.039 0.000 0.994 204 E CA 0.816 57.277 56.400 0.102 0.000 0.801 204 E CB -0.116 29.716 29.700 0.221 0.000 0.743 204 E HN 0.174 nan 8.360 nan 0.000 0.453 205 L N 1.032 122.126 121.223 -0.214 0.000 2.056 205 L HA -0.135 4.207 4.340 0.004 0.000 0.207 205 L C 2.288 178.993 176.870 -0.275 0.000 1.078 205 L CA 1.507 55.947 54.840 -0.667 0.000 0.749 205 L CB -0.740 40.620 42.059 -1.164 0.000 0.901 205 L HN 0.182 nan 8.230 nan 0.000 0.433 206 R N 0.048 120.446 120.500 -0.171 0.000 2.103 206 R HA -0.229 4.114 4.340 0.004 0.000 0.234 206 R C 2.111 178.404 176.300 -0.011 0.000 1.132 206 R CA 1.953 58.000 56.100 -0.089 0.000 0.925 206 R CB -0.864 29.401 30.300 -0.058 0.000 0.842 206 R HN 0.562 nan 8.270 nan 0.000 0.430 207 Q N -0.544 119.269 119.800 0.023 0.000 2.118 207 Q HA -0.265 4.077 4.340 0.004 0.000 0.211 207 Q C 2.180 178.269 176.000 0.148 0.000 0.998 207 Q CA 2.014 57.858 55.803 0.068 0.000 0.872 207 Q CB -0.415 28.360 28.738 0.062 0.000 0.925 207 Q HN 0.600 nan 8.270 nan 0.000 0.414 208 H N -0.222 118.869 119.070 0.035 0.000 2.253 208 H HA -0.173 4.385 4.556 0.004 0.000 0.296 208 H C 2.158 177.602 175.328 0.194 0.000 1.074 208 H CA 1.180 57.294 56.048 0.109 0.000 1.263 208 H CB 0.023 29.835 29.762 0.084 0.000 1.363 208 H HN 0.183 nan 8.280 nan 0.000 0.489 209 L N 0.950 122.180 121.223 0.012 0.000 2.129 209 L HA -0.170 4.172 4.340 0.004 0.000 0.212 209 L C 2.455 179.411 176.870 0.143 0.000 1.087 209 L CA 1.149 55.946 54.840 -0.072 0.000 0.757 209 L CB -0.911 41.046 42.059 -0.170 0.000 0.896 209 L HN 0.405 nan 8.230 nan 0.000 0.434 210 L N 0.454 121.754 121.223 0.129 0.000 2.046 210 L HA -0.153 4.189 4.340 0.004 0.000 0.208 210 L C 2.141 179.107 176.870 0.160 0.000 1.077 210 L CA 1.486 56.396 54.840 0.117 0.000 0.747 210 L CB -0.573 41.526 42.059 0.067 0.000 0.896 210 L HN 0.469 nan 8.230 nan 0.000 0.432 211 R N -2.380 118.231 120.500 0.186 0.000 4.160 211 R HA -0.028 4.314 4.340 0.004 0.000 0.216 211 R C -0.070 176.101 176.300 -0.215 0.000 2.009 211 R CA 0.660 56.762 56.100 0.003 0.000 1.664 211 R CB -0.933 29.328 30.300 -0.065 0.000 1.216 211 R HN 0.458 nan 8.270 nan 0.000 0.648 212 W N -0.985 120.324 121.300 0.016 0.000 3.641 212 W HA 0.302 4.965 4.660 0.004 0.000 0.167 212 W C 0.509 177.027 176.519 -0.002 0.000 0.978 212 W CA 0.151 57.501 57.345 0.008 0.000 1.440 212 W CB 0.791 30.252 29.460 0.001 0.000 0.602 212 W HN 0.285 nan 8.180 nan 0.000 0.907 213 G N 1.537 110.474 108.800 0.230 0.000 2.467 213 G HA2 0.190 4.152 3.960 0.004 0.000 0.226 213 G HA3 0.190 4.152 3.960 0.004 0.000 0.226 213 G C -1.214 173.737 174.900 0.085 0.000 1.162 213 G CA -0.858 44.325 45.100 0.139 0.000 0.838 213 G HN 0.026 nan 8.290 nan 0.000 0.498 214 L N 0.251 121.511 121.223 0.062 0.000 2.466 214 L HA 0.899 5.241 4.340 0.004 0.000 0.258 214 L C 0.176 177.039 176.870 -0.011 0.000 0.973 214 L CA -0.820 54.016 54.840 -0.007 0.000 0.826 214 L CB 2.675 44.701 42.059 -0.057 0.000 1.372 214 L HN 0.363 nan 8.230 nan 0.000 0.409 234 L N 1.435 122.536 121.223 -0.204 0.000 2.379 234 L HA 0.436 4.778 4.340 0.004 0.000 0.269 234 L C 0.051 176.571 176.870 -0.583 0.000 1.084 234 L CA -0.251 54.500 54.840 -0.148 0.000 0.802 234 L CB 0.451 42.595 42.059 0.142 0.000 1.175 234 L HN 0.316 nan 8.230 nan 0.000 0.448 235 H N 1.730 120.814 119.070 0.023 0.000 2.651 235 H HA 0.257 4.815 4.556 0.004 0.000 0.252 235 H C -2.014 172.948 175.328 -0.610 0.000 1.365 235 H CA -1.132 54.806 56.048 -0.184 0.000 1.539 235 H CB 0.777 30.500 29.762 -0.065 0.000 1.621 235 H HN 0.402 nan 8.280 nan 0.000 0.526 236 P HA -0.193 nan 4.420 nan 0.000 0.218 236 P C 1.251 178.068 177.300 -0.806 0.000 1.148 236 P CA 1.316 63.469 63.100 -1.579 0.000 0.822 236 P CB 0.293 31.366 31.700 -1.046 0.000 0.784 237 D N -0.411 119.746 120.400 -0.405 0.000 2.355 237 D HA -0.107 4.535 4.640 0.004 0.000 0.253 237 D C 0.526 176.762 176.300 -0.107 0.000 1.187 237 D CA 0.637 54.520 54.000 -0.195 0.000 0.900 237 D CB -0.397 40.331 40.800 -0.120 0.000 0.915 237 D HN 0.231 nan 8.370 nan 0.000 0.516 238 K N -0.554 119.776 120.400 -0.117 0.000 2.609 238 K HA 0.099 4.421 4.320 0.004 0.000 0.195 238 K C -0.302 176.461 176.600 0.272 0.000 1.144 238 K CA -0.529 55.795 56.287 0.063 0.000 1.084 238 K CB 0.447 32.996 32.500 0.082 0.000 0.877 238 K HN 0.004 nan 8.250 nan 0.000 0.540 239 W N 3.427 124.764 121.300 0.062 0.000 3.121 239 W HA 0.096 4.758 4.660 0.004 0.000 0.441 239 W C 0.357 176.915 176.519 0.065 0.000 0.878 239 W CA -0.915 56.475 57.345 0.075 0.000 2.101 239 W CB -1.158 28.338 29.460 0.060 0.000 1.067 239 W HN -0.048 nan 8.180 nan 0.000 0.834 240 T N -1.317 113.383 114.554 0.244 0.000 2.923 240 T HA 0.098 4.451 4.350 0.004 0.000 0.320 240 T C 0.261 175.054 174.700 0.155 0.000 1.074 240 T CA -0.312 61.884 62.100 0.160 0.000 1.131 240 T CB 1.173 70.110 68.868 0.114 0.000 1.058 240 T HN -0.116 nan 8.240 nan 0.000 0.535 241 V N 3.609 123.601 119.914 0.131 0.000 2.461 241 V HA 0.265 4.387 4.120 0.004 0.000 0.275 241 V C 0.463 176.618 176.094 0.102 0.000 1.047 241 V CA -0.761 61.610 62.300 0.119 0.000 0.955 241 V CB 0.971 32.871 31.823 0.128 0.000 0.988 241 V HN 0.816 nan 8.190 nan 0.000 0.471 242 Q N 5.526 125.378 119.800 0.087 0.000 2.222 242 Q HA 0.496 4.838 4.340 0.004 0.000 0.252 242 Q C -2.323 173.730 176.000 0.088 0.000 0.926 242 Q CA -1.652 54.197 55.803 0.076 0.000 0.899 242 Q CB 2.339 31.110 28.738 0.055 0.000 1.250 242 Q HN 0.556 nan 8.270 nan 0.000 0.441 243 P HA 0.350 nan 4.420 nan 0.000 0.282 243 P C -0.503 176.797 177.300 0.001 0.000 1.259 243 P CA -0.595 62.541 63.100 0.060 0.000 0.826 243 P CB 1.211 32.935 31.700 0.040 0.000 1.064 244 I N 1.625 122.176 120.570 -0.032 0.000 2.441 244 I HA 0.137 4.309 4.170 0.004 0.000 0.287 244 I C 0.302 176.329 176.117 -0.150 0.000 1.049 244 I CA -0.568 60.609 61.300 -0.205 0.000 1.381 244 I CB 0.988 38.728 38.000 -0.433 0.000 1.409 244 I HN 0.067 nan 8.210 nan 0.000 0.523 245 V N 7.655 127.475 119.914 -0.157 0.000 2.326 245 V HA 0.332 4.454 4.120 0.004 0.000 0.281 245 V C 0.348 176.391 176.094 -0.087 0.000 1.015 245 V CA -0.658 61.589 62.300 -0.088 0.000 0.823 245 V CB 1.441 33.229 31.823 -0.058 0.000 1.009 245 V HN 0.450 nan 8.190 nan 0.000 0.436 246 L N 7.649 128.848 121.223 -0.039 0.000 2.439 246 L HA 0.354 4.696 4.340 0.004 0.000 0.269 246 L C -1.571 175.343 176.870 0.073 0.000 1.179 246 L CA -1.447 53.407 54.840 0.023 0.000 0.828 246 L CB 0.637 42.741 42.059 0.075 0.000 1.106 246 L HN 0.426 nan 8.230 nan 0.000 0.467 247 P HA 0.059 nan 4.420 nan 0.000 0.269 247 P C -0.984 176.432 177.300 0.193 0.000 1.209 247 P CA -0.086 63.060 63.100 0.076 0.000 0.776 247 P CB 0.857 32.553 31.700 -0.006 0.000 0.876 248 E N 1.496 121.735 120.200 0.065 0.000 2.187 248 E HA 0.418 4.770 4.350 0.004 0.000 0.268 248 E C -0.605 175.945 176.600 -0.084 0.000 0.896 248 E CA -0.719 55.767 56.400 0.142 0.000 0.766 248 E CB 1.727 31.483 29.700 0.092 0.000 1.142 248 E HN 0.312 nan 8.360 nan 0.000 0.408 249 K N 1.967 122.290 120.400 -0.128 0.000 2.502 249 K HA 0.112 4.434 4.320 0.004 0.000 0.257 249 K C -0.233 176.268 176.600 -0.165 0.000 0.938 249 K CA -0.605 55.422 56.287 -0.432 0.000 0.819 249 K CB 1.223 32.981 32.500 -1.237 0.000 1.333 249 K HN 0.445 nan 8.250 nan 0.000 0.434 250 D N 0.411 120.729 120.400 -0.137 0.000 2.088 250 D HA -0.109 4.533 4.640 0.004 0.000 0.191 250 D C -0.046 176.268 176.300 0.022 0.000 0.992 250 D CA 1.153 55.136 54.000 -0.029 0.000 0.831 250 D CB -0.081 40.692 40.800 -0.044 0.000 0.973 250 D HN 0.171 nan 8.370 nan 0.000 0.447 251 S N -1.058 114.609 115.700 -0.055 0.000 2.500 251 S HA 0.443 4.915 4.470 0.004 0.000 0.301 251 S C -1.256 173.319 174.600 -0.043 0.000 1.092 251 S CA -0.846 57.379 58.200 0.042 0.000 1.030 251 S CB 1.189 64.405 63.200 0.026 0.000 1.031 251 S HN 0.195 nan 8.310 nan 0.000 0.483 252 W N 2.194 123.493 121.300 -0.002 0.000 2.433 252 W HA 0.494 5.156 4.660 0.004 0.000 0.315 252 W C 0.853 177.372 176.519 -0.000 0.000 1.087 252 W CA -0.603 56.741 57.345 -0.001 0.000 1.205 252 W CB 0.921 30.381 29.460 0.001 0.000 1.288 252 W HN 0.645 nan 8.180 nan 0.000 0.504 253 T N -1.646 113.020 114.554 0.186 0.000 2.912 253 T HA 0.299 4.652 4.350 0.004 0.000 0.280 253 T C 0.938 175.718 174.700 0.133 0.000 0.989 253 T CA -0.762 61.409 62.100 0.118 0.000 0.995 253 T CB 1.168 70.069 68.868 0.054 0.000 1.077 253 T HN 0.208 nan 8.240 nan 0.000 0.531 254 V N 1.646 121.612 119.914 0.087 0.000 2.278 254 V HA -0.258 3.864 4.120 0.004 0.000 0.251 254 V C 2.879 179.021 176.094 0.080 0.000 1.062 254 V CA 2.465 64.809 62.300 0.073 0.000 1.038 254 V CB -1.209 30.643 31.823 0.047 0.000 0.646 254 V HN 1.026 nan 8.190 nan 0.000 0.447 255 N N -0.203 118.538 118.700 0.069 0.000 2.084 255 N HA -0.226 4.516 4.740 0.004 0.000 0.190 255 N C 1.587 177.153 175.510 0.093 0.000 1.030 255 N CA 1.773 54.860 53.050 0.063 0.000 0.849 255 N CB -0.115 38.395 38.487 0.039 0.000 1.012 255 N HN 0.482 nan 8.380 nan 0.000 0.423 256 D N 1.086 121.560 120.400 0.123 0.000 2.116 256 D HA -0.150 4.492 4.640 0.004 0.000 0.193 256 D C 2.071 178.554 176.300 0.305 0.000 0.998 256 D CA 0.937 55.053 54.000 0.193 0.000 0.836 256 D CB -0.371 40.554 40.800 0.210 0.000 0.951 256 D HN 0.422 nan 8.370 nan 0.000 0.449 257 I N 0.784 121.524 120.570 0.283 0.000 2.226 257 I HA -0.280 3.892 4.170 0.004 0.000 0.245 257 I C 2.506 178.688 176.117 0.110 0.000 1.100 257 I CA 1.042 62.444 61.300 0.170 0.000 1.374 257 I CB -0.300 37.747 38.000 0.079 0.000 1.057 257 I HN 0.020 nan 8.210 nan 0.000 0.413 258 Q N 0.790 120.647 119.800 0.095 0.000 2.050 258 Q HA -0.202 4.140 4.340 0.004 0.000 0.202 258 Q C 2.277 178.324 176.000 0.079 0.000 0.980 258 Q CA 1.261 57.105 55.803 0.069 0.000 0.840 258 Q CB -0.158 28.613 28.738 0.056 0.000 0.898 258 Q HN 0.435 nan 8.270 nan 0.000 0.424 259 K N 0.628 121.082 120.400 0.091 0.000 2.032 259 K HA -0.173 4.150 4.320 0.004 0.000 0.209 259 K C 2.169 178.838 176.600 0.115 0.000 1.048 259 K CA 0.847 57.187 56.287 0.088 0.000 0.927 259 K CB -0.527 32.021 32.500 0.081 0.000 0.712 259 K HN 0.133 nan 8.250 nan 0.000 0.441 260 L N 1.420 122.734 121.223 0.152 0.000 1.970 260 L HA -0.159 4.184 4.340 0.004 0.000 0.212 260 L C 2.313 179.260 176.870 0.127 0.000 1.071 260 L CA 1.454 56.395 54.840 0.167 0.000 0.751 260 L CB -0.753 41.428 42.059 0.203 0.000 0.889 260 L HN -0.120 nan 8.230 nan 0.000 0.432 261 V N 0.292 120.257 119.914 0.086 0.000 2.324 261 V HA -0.299 3.823 4.120 0.004 0.000 0.250 261 V C 2.568 178.709 176.094 0.079 0.000 1.060 261 V CA 1.998 64.335 62.300 0.060 0.000 1.042 261 V CB -1.429 30.414 31.823 0.033 0.000 0.650 261 V HN 0.703 nan 8.190 nan 0.000 0.450 262 G N -0.771 108.081 108.800 0.087 0.000 2.422 262 G HA2 -0.246 3.716 3.960 0.004 0.000 0.218 262 G HA3 -0.246 3.716 3.960 0.004 0.000 0.218 262 G C 1.659 176.644 174.900 0.140 0.000 1.146 262 G CA 0.932 46.088 45.100 0.093 0.000 0.769 262 G HN 0.499 nan 8.290 nan 0.000 0.547 263 K N -0.172 120.333 120.400 0.175 0.000 2.031 263 K HA 0.172 4.494 4.320 0.004 0.000 0.205 263 K C 2.498 179.276 176.600 0.298 0.000 1.049 263 K CA 0.558 57.016 56.287 0.285 0.000 0.939 263 K CB -0.312 32.402 32.500 0.356 0.000 0.717 263 K HN 0.211 nan 8.250 nan 0.000 0.438 264 L N 1.281 122.651 121.223 0.245 0.000 2.042 264 L HA -0.244 4.098 4.340 0.004 0.000 0.210 264 L C 2.331 179.220 176.870 0.031 0.000 1.076 264 L CA 1.304 56.241 54.840 0.161 0.000 0.749 264 L CB -0.550 41.586 42.059 0.127 0.000 0.893 264 L HN 0.279 nan 8.230 nan 0.000 0.432 265 N N -0.550 118.177 118.700 0.045 0.000 2.104 265 N HA -0.274 4.468 4.740 0.004 0.000 0.190 265 N C 1.667 177.147 175.510 -0.049 0.000 1.024 265 N CA 1.480 54.525 53.050 -0.008 0.000 0.853 265 N CB -0.285 38.214 38.487 0.020 0.000 1.008 265 N HN 0.368 nan 8.380 nan 0.000 0.424 266 W N 1.186 122.385 121.300 -0.168 0.000 2.354 266 W HA -0.016 4.647 4.660 0.005 0.000 0.315 266 W C 2.267 178.545 176.519 -0.402 0.000 1.206 266 W CA 2.258 59.465 57.345 -0.229 0.000 1.290 266 W CB -0.837 28.516 29.460 -0.179 0.000 1.152 266 W HN 0.127 nan 8.180 nan 0.000 0.489 267 A N 0.334 122.919 122.820 -0.392 0.000 2.084 267 A HA -0.271 4.051 4.320 0.004 0.000 0.221 267 A C 1.992 179.220 177.584 -0.593 0.000 1.161 267 A CA 2.454 53.976 52.037 -0.858 0.000 0.653 267 A CB -1.540 16.813 19.000 -1.078 0.000 0.802 267 A HN 0.470 nan 8.150 nan 0.000 0.457 268 S N -0.788 114.662 115.700 -0.417 0.000 2.547 268 S HA -0.174 4.298 4.470 0.004 0.000 0.235 268 S C 1.573 175.893 174.600 -0.466 0.000 0.980 268 S CA 1.182 59.191 58.200 -0.319 0.000 0.941 268 S CB -0.375 62.692 63.200 -0.221 0.000 0.763 268 S HN 0.726 nan 8.310 nan 0.000 0.532 269 Q N 0.203 119.552 119.800 -0.753 0.000 2.378 269 Q HA 0.248 4.590 4.340 0.004 0.000 0.205 269 Q C 1.735 177.190 176.000 -0.908 0.000 0.954 269 Q CA 0.995 56.215 55.803 -0.971 0.000 0.901 269 Q CB -0.177 27.601 28.738 -1.600 0.000 0.981 269 Q HN 0.664 nan 8.270 nan 0.000 0.483 270 I N -1.578 118.529 120.570 -0.772 0.000 2.729 270 I HA -0.046 4.126 4.170 0.004 0.000 0.256 270 I C -0.151 175.565 176.117 -0.668 0.000 1.115 270 I CA 0.360 61.256 61.300 -0.673 0.000 1.446 270 I CB 0.478 38.044 38.000 -0.722 0.000 1.176 270 I HN 0.011 nan 8.210 nan 0.000 0.446 271 Y N 1.191 121.339 120.300 -0.253 0.000 2.464 271 Y HA 0.326 4.878 4.550 0.004 0.000 0.326 271 Y C -2.011 173.775 175.900 -0.189 0.000 0.969 271 Y CA -2.618 55.377 58.100 -0.175 0.000 1.270 271 Y CB 0.395 38.790 38.460 -0.109 0.000 1.103 271 Y HN -0.087 nan 8.280 nan 0.000 0.491 272 P HA -0.036 nan 4.420 nan 0.000 0.233 272 P C 1.423 178.693 177.300 -0.051 0.000 1.167 272 P CA 0.988 64.034 63.100 -0.091 0.000 0.770 272 P CB 0.495 32.132 31.700 -0.104 0.000 0.837 273 G N -0.841 107.950 108.800 -0.014 0.000 2.880 273 G HA2 0.026 3.988 3.960 0.004 0.000 0.209 273 G HA3 0.026 3.988 3.960 0.004 0.000 0.209 273 G C 0.542 175.427 174.900 -0.025 0.000 1.157 273 G CA -0.149 44.938 45.100 -0.022 0.000 0.779 273 G HN 0.225 nan 8.290 nan 0.000 0.539 274 I N 0.921 121.482 120.570 -0.015 0.000 2.556 274 I HA 0.229 4.401 4.170 0.004 0.000 0.284 274 I C -0.033 176.063 176.117 -0.034 0.000 1.114 274 I CA 0.380 61.670 61.300 -0.017 0.000 1.418 274 I CB 1.013 39.017 38.000 0.005 0.000 1.394 274 I HN -0.050 nan 8.210 nan 0.000 0.552 275 K N 4.621 125.003 120.400 -0.031 0.000 2.469 275 K HA 0.451 4.773 4.320 0.004 0.000 0.254 275 K C -0.195 176.385 176.600 -0.033 0.000 0.939 275 K CA -0.623 55.642 56.287 -0.036 0.000 0.812 275 K CB 2.762 35.239 32.500 -0.038 0.000 1.301 275 K HN 0.443 nan 8.250 nan 0.000 0.433 276 V N -1.091 118.804 119.914 -0.033 0.000 3.166 276 V HA 0.233 4.355 4.120 0.004 0.000 0.332 276 V C 1.493 177.566 176.094 -0.034 0.000 1.434 276 V CA -0.205 62.077 62.300 -0.031 0.000 1.121 276 V CB 0.230 32.043 31.823 -0.017 0.000 1.062 276 V HN 0.764 nan 8.190 nan 0.000 0.489 277 R N 0.664 121.143 120.500 -0.036 0.000 2.082 277 R HA -0.149 4.194 4.340 0.004 0.000 0.234 277 R C 2.326 178.605 176.300 -0.036 0.000 1.136 277 R CA 2.483 58.563 56.100 -0.033 0.000 0.935 277 R CB -0.107 30.174 30.300 -0.032 0.000 0.842 277 R HN 0.548 nan 8.270 nan 0.000 0.430 278 Q N 0.495 120.269 119.800 -0.043 0.000 2.084 278 Q HA -0.153 4.189 4.340 0.004 0.000 0.202 278 Q C 2.325 178.291 176.000 -0.057 0.000 0.978 278 Q CA 1.353 57.127 55.803 -0.048 0.000 0.844 278 Q CB -0.318 28.388 28.738 -0.055 0.000 0.898 278 Q HN 0.439 nan 8.270 nan 0.000 0.426 279 L N -0.408 120.775 121.223 -0.068 0.000 2.046 279 L HA -0.193 4.150 4.340 0.004 0.000 0.208 279 L C 2.522 179.362 176.870 -0.049 0.000 1.077 279 L CA 0.887 55.679 54.840 -0.079 0.000 0.747 279 L CB -0.510 41.494 42.059 -0.092 0.000 0.896 279 L HN 0.222 nan 8.230 nan 0.000 0.432 280 C N -0.059 119.220 119.300 -0.035 0.000 2.449 280 C HA -0.100 4.362 4.460 0.004 0.000 0.283 280 C C 2.529 177.508 174.990 -0.019 0.000 1.453 280 C CA 0.628 59.634 59.018 -0.020 0.000 1.779 280 C CB -0.983 26.747 27.740 -0.016 0.000 1.779 280 C HN 0.382 nan 8.230 nan 0.000 0.546 281 K N 0.146 120.531 120.400 -0.025 0.000 2.400 281 K HA 0.112 4.434 4.320 0.004 0.000 0.194 281 K C 1.401 177.990 176.600 -0.019 0.000 1.033 281 K CA 0.682 56.956 56.287 -0.021 0.000 1.021 281 K CB 0.033 32.519 32.500 -0.024 0.000 0.808 281 K HN 0.483 nan 8.250 nan 0.000 0.505 282 L N 0.172 121.381 121.223 -0.024 0.000 2.375 282 L HA -0.027 4.315 4.340 0.004 0.000 0.215 282 L C 1.134 178.000 176.870 -0.005 0.000 1.108 282 L CA 0.256 55.085 54.840 -0.018 0.000 0.830 282 L CB 0.055 42.095 42.059 -0.032 0.000 0.959 282 L HN 0.033 nan 8.230 nan 0.000 0.457 283 L N 0.334 121.554 121.223 -0.004 0.000 2.682 283 L HA 0.112 4.454 4.340 0.004 0.000 0.240 283 L C 0.963 177.835 176.870 0.004 0.000 1.178 283 L CA 0.677 55.520 54.840 0.005 0.000 0.970 283 L CB -0.988 41.075 42.059 0.007 0.000 1.179 283 L HN 0.098 nan 8.230 nan 0.000 0.435 284 R N 0.370 120.871 120.500 0.001 0.000 2.254 284 R HA 0.535 4.877 4.340 0.004 0.000 0.318 284 R C -0.044 176.258 176.300 0.003 0.000 1.031 284 R CA 0.564 56.664 56.100 0.000 0.000 0.905 284 R CB 0.545 30.843 30.300 -0.003 0.000 1.050 284 R HN 0.286 nan 8.270 nan 0.000 0.456 285 G N 1.645 110.447 108.800 0.004 0.000 2.515 285 G HA2 -0.207 3.755 3.960 0.004 0.000 0.686 285 G HA3 -0.207 3.755 3.960 0.004 0.000 0.686 285 G C -0.390 174.514 174.900 0.008 0.000 1.274 285 G CA -0.299 44.804 45.100 0.005 0.000 0.874 285 G HN 0.605 nan 8.290 nan 0.000 0.631 286 T N -1.070 113.488 114.554 0.008 0.000 3.315 286 T HA 0.551 4.904 4.350 0.004 0.000 0.275 286 T C 0.585 175.291 174.700 0.010 0.000 1.598 286 T CA 0.020 62.125 62.100 0.009 0.000 1.368 286 T CB 0.053 68.925 68.868 0.007 0.000 1.079 286 T HN 0.833 nan 8.240 nan 0.000 0.703 287 K N 0.696 121.104 120.400 0.012 0.000 2.107 287 K HA 0.699 5.022 4.320 0.004 0.000 0.251 287 K C 0.249 176.858 176.600 0.015 0.000 1.012 287 K CA -0.813 55.482 56.287 0.014 0.000 0.920 287 K CB 0.669 33.178 32.500 0.016 0.000 1.033 287 K HN 0.261 nan 8.250 nan 0.000 0.478 288 A N 1.713 124.542 122.820 0.014 0.000 2.498 288 A HA 0.016 4.338 4.320 0.004 0.000 0.239 288 A C 1.071 178.666 177.584 0.018 0.000 1.068 288 A CA -0.507 51.539 52.037 0.014 0.000 0.766 288 A CB -0.020 18.987 19.000 0.012 0.000 1.003 288 A HN 0.721 nan 8.150 nan 0.000 0.497 289 L N 2.529 123.763 121.223 0.017 0.000 2.189 289 L HA -0.148 4.194 4.340 0.004 0.000 0.214 289 L C 2.612 179.496 176.870 0.023 0.000 1.097 289 L CA 2.840 57.693 54.840 0.021 0.000 0.764 289 L CB -0.563 41.506 42.059 0.017 0.000 0.900 289 L HN 0.928 nan 8.230 nan 0.000 0.436 290 T N -4.404 110.160 114.554 0.017 0.000 3.086 290 T HA 0.062 4.414 4.350 0.004 0.000 0.250 290 T C 0.754 175.466 174.700 0.019 0.000 1.074 290 T CA -0.381 61.728 62.100 0.015 0.000 0.988 290 T CB -0.298 68.574 68.868 0.007 0.000 0.988 290 T HN 0.327 nan 8.240 nan 0.000 0.530 291 E N 1.491 121.706 120.200 0.024 0.000 2.360 291 E HA 0.311 4.663 4.350 0.004 0.000 0.269 291 E C -0.621 176.004 176.600 0.041 0.000 1.022 291 E CA -0.495 55.921 56.400 0.027 0.000 0.887 291 E CB 0.912 30.627 29.700 0.024 0.000 0.990 291 E HN 0.096 nan 8.360 nan 0.000 0.426 292 V N 5.628 125.567 119.914 0.041 0.000 2.614 292 V HA 0.103 4.225 4.120 0.004 0.000 0.291 292 V C 0.278 176.410 176.094 0.063 0.000 1.049 292 V CA -0.125 62.211 62.300 0.060 0.000 1.038 292 V CB 0.870 32.723 31.823 0.051 0.000 0.980 292 V HN 0.552 nan 8.190 nan 0.000 0.481 293 I N 6.147 126.770 120.570 0.088 0.000 2.509 293 I HA 0.470 4.643 4.170 0.004 0.000 0.293 293 I C -2.277 173.881 176.117 0.068 0.000 1.020 293 I CA -2.612 58.727 61.300 0.066 0.000 1.088 293 I CB 2.002 40.037 38.000 0.058 0.000 1.267 293 I HN 0.463 nan 8.210 nan 0.000 0.430 294 P HA 0.350 nan 4.420 nan 0.000 0.286 294 P C -0.891 176.408 177.300 -0.003 0.000 1.269 294 P CA -0.460 62.658 63.100 0.029 0.000 0.787 294 P CB 1.243 32.955 31.700 0.019 0.000 0.920 295 L N 3.342 124.552 121.223 -0.021 0.000 2.281 295 L HA 0.202 4.545 4.340 0.004 0.000 0.285 295 L C 1.589 178.425 176.870 -0.056 0.000 1.074 295 L CA -0.442 54.350 54.840 -0.078 0.000 0.817 295 L CB 0.629 42.597 42.059 -0.152 0.000 1.168 295 L HN 0.480 nan 8.230 nan 0.000 0.434 296 T N -1.260 113.260 114.554 -0.057 0.000 2.855 296 T HA 0.016 4.368 4.350 0.004 0.000 0.314 296 T C 1.101 175.772 174.700 -0.048 0.000 1.077 296 T CA -0.634 61.441 62.100 -0.042 0.000 1.095 296 T CB 1.139 69.983 68.868 -0.040 0.000 0.987 296 T HN 0.531 nan 8.240 nan 0.000 0.546 297 E N 1.151 121.330 120.200 -0.035 0.000 2.160 297 E HA -0.140 4.213 4.350 0.004 0.000 0.195 297 E C 1.956 178.532 176.600 -0.041 0.000 0.991 297 E CA 1.323 57.703 56.400 -0.033 0.000 0.810 297 E CB -0.088 29.598 29.700 -0.023 0.000 0.742 297 E HN 0.762 nan 8.360 nan 0.000 0.466 298 E N 0.685 120.860 120.200 -0.041 0.000 2.072 298 E HA -0.094 4.258 4.350 0.004 0.000 0.191 298 E C 1.931 178.496 176.600 -0.059 0.000 0.985 298 E CA 1.194 57.568 56.400 -0.043 0.000 0.801 298 E CB -0.412 29.265 29.700 -0.038 0.000 0.750 298 E HN 0.255 nan 8.360 nan 0.000 0.452 299 A N 1.396 124.171 122.820 -0.074 0.000 1.877 299 A HA -0.220 4.103 4.320 0.004 0.000 0.216 299 A C 1.987 179.497 177.584 -0.124 0.000 1.186 299 A CA 1.497 53.470 52.037 -0.107 0.000 0.620 299 A CB -0.448 18.473 19.000 -0.132 0.000 0.822 299 A HN 0.089 nan 8.150 nan 0.000 0.443 300 E N -0.374 119.760 120.200 -0.109 0.000 2.065 300 E HA -0.248 4.104 4.350 0.004 0.000 0.201 300 E C 2.009 178.564 176.600 -0.075 0.000 1.016 300 E CA 1.609 57.950 56.400 -0.098 0.000 0.818 300 E CB -0.751 28.912 29.700 -0.062 0.000 0.749 300 E HN 0.537 nan 8.360 nan 0.000 0.453 301 L N 1.559 122.747 121.223 -0.057 0.000 2.046 301 L HA -0.178 4.164 4.340 0.004 0.000 0.208 301 L C 2.368 179.208 176.870 -0.051 0.000 1.077 301 L CA 2.202 57.015 54.840 -0.045 0.000 0.747 301 L CB -0.578 41.460 42.059 -0.036 0.000 0.896 301 L HN 0.125 nan 8.230 nan 0.000 0.432 302 E N -0.454 119.709 120.200 -0.061 0.000 2.070 302 E HA -0.281 4.071 4.350 0.004 0.000 0.197 302 E C 2.286 178.847 176.600 -0.064 0.000 1.004 302 E CA 2.051 58.414 56.400 -0.061 0.000 0.805 302 E CB -0.364 29.295 29.700 -0.069 0.000 0.744 302 E HN 0.599 nan 8.360 nan 0.000 0.451 303 L N 0.084 121.254 121.223 -0.088 0.000 2.042 303 L HA -0.217 4.125 4.340 0.004 0.000 0.210 303 L C 2.597 179.439 176.870 -0.047 0.000 1.076 303 L CA 1.205 55.994 54.840 -0.084 0.000 0.749 303 L CB -0.439 41.538 42.059 -0.138 0.000 0.893 303 L HN 0.299 nan 8.230 nan 0.000 0.432 304 A N -0.570 122.224 122.820 -0.043 0.000 1.902 304 A HA -0.231 4.091 4.320 0.004 0.000 0.217 304 A C 2.125 179.692 177.584 -0.029 0.000 1.181 304 A CA 1.653 53.673 52.037 -0.028 0.000 0.623 304 A CB -0.424 18.561 19.000 -0.024 0.000 0.818 304 A HN 0.454 nan 8.150 nan 0.000 0.443 305 E N -0.224 119.955 120.200 -0.034 0.000 2.072 305 E HA -0.179 4.173 4.350 0.004 0.000 0.191 305 E C 1.820 178.393 176.600 -0.045 0.000 0.985 305 E CA 1.091 57.469 56.400 -0.036 0.000 0.801 305 E CB -0.210 29.469 29.700 -0.035 0.000 0.750 305 E HN 0.545 nan 8.360 nan 0.000 0.452 306 N N 1.006 119.682 118.700 -0.040 0.000 2.043 306 N HA -0.150 4.592 4.740 0.004 0.000 0.193 306 N C 1.718 177.199 175.510 -0.049 0.000 1.037 306 N CA 1.071 54.098 53.050 -0.038 0.000 0.851 306 N CB -0.325 38.157 38.487 -0.008 0.000 1.027 306 N HN 0.115 nan 8.380 nan 0.000 0.422 307 R N 0.772 121.254 120.500 -0.030 0.000 2.127 307 R HA -0.054 4.288 4.340 0.004 0.000 0.238 307 R C 1.723 177.991 176.300 -0.054 0.000 1.134 307 R CA 0.859 56.942 56.100 -0.028 0.000 0.975 307 R CB -0.042 30.253 30.300 -0.009 0.000 0.865 307 R HN 0.314 nan 8.270 nan 0.000 0.447 308 E N 0.639 120.805 120.200 -0.057 0.000 2.072 308 E HA -0.102 4.250 4.350 0.004 0.000 0.190 308 E C 2.074 178.609 176.600 -0.107 0.000 0.982 308 E CA 0.882 57.245 56.400 -0.061 0.000 0.803 308 E CB -0.023 29.652 29.700 -0.042 0.000 0.755 308 E HN 0.369 nan 8.360 nan 0.000 0.453 309 I N 0.991 121.467 120.570 -0.156 0.000 2.226 309 I HA -0.256 3.916 4.170 0.004 0.000 0.245 309 I C 2.132 177.952 176.117 -0.495 0.000 1.100 309 I CA 0.931 62.063 61.300 -0.280 0.000 1.374 309 I CB -0.196 37.639 38.000 -0.275 0.000 1.057 309 I HN 0.023 nan 8.210 nan 0.000 0.413 310 L N 0.437 121.413 121.223 -0.412 0.000 2.622 310 L HA -0.087 4.256 4.340 0.004 0.000 0.233 310 L C 1.957 178.737 176.870 -0.149 0.000 1.156 310 L CA 0.573 55.201 54.840 -0.354 0.000 0.866 310 L CB -0.510 41.480 42.059 -0.115 0.000 0.980 310 L HN 0.156 nan 8.230 nan 0.000 0.448 311 K N 0.118 120.446 120.400 -0.119 0.000 2.486 311 K HA 0.076 4.399 4.320 0.004 0.000 0.194 311 K C -0.037 176.565 176.600 0.003 0.000 1.033 311 K CA 0.515 56.779 56.287 -0.038 0.000 1.004 311 K CB 0.329 32.814 32.500 -0.026 0.000 0.798 311 K HN 0.360 nan 8.250 nan 0.000 0.495 312 E N -0.485 119.713 120.200 -0.002 0.000 2.412 312 E HA 0.244 4.596 4.350 0.004 0.000 0.279 312 E C -2.815 173.900 176.600 0.191 0.000 0.984 312 E CA -2.214 54.240 56.400 0.090 0.000 0.788 312 E CB 2.129 31.895 29.700 0.110 0.000 1.277 312 E HN -0.182 nan 8.360 nan 0.000 0.455 313 P HA 0.008 nan 4.420 nan 0.000 0.271 313 P C -0.568 176.897 177.300 0.276 0.000 1.216 313 P CA -0.313 62.956 63.100 0.281 0.000 0.776 313 P CB 0.543 32.360 31.700 0.194 0.000 0.881 314 V N 4.945 124.990 119.914 0.219 0.000 2.694 314 V HA -0.063 4.060 4.120 0.004 0.000 0.306 314 V C 0.467 176.608 176.094 0.078 0.000 1.054 314 V CA 0.367 62.704 62.300 0.061 0.000 1.161 314 V CB -0.580 31.102 31.823 -0.235 0.000 0.916 314 V HN 0.522 nan 8.190 nan 0.000 0.490 315 H N 4.537 123.628 119.070 0.034 0.000 2.801 315 H HA 0.354 4.912 4.556 0.004 0.000 0.377 315 H C 1.380 176.656 175.328 -0.087 0.000 1.304 315 H CA 0.037 56.077 56.048 -0.013 0.000 1.451 315 H CB 0.365 30.143 29.762 0.027 0.000 1.474 315 H HN 1.124 nan 8.280 nan 0.000 0.620 316 G N 0.285 109.076 108.800 -0.015 0.000 2.179 316 G HA2 -0.274 3.688 3.960 0.004 0.000 0.257 316 G HA3 -0.274 3.688 3.960 0.004 0.000 0.257 316 G C -0.153 174.494 174.900 -0.422 0.000 1.010 316 G CA 0.376 45.386 45.100 -0.149 0.000 0.736 316 G HN 0.427 nan 8.290 nan 0.000 0.513 317 V N 0.854 120.432 119.914 -0.560 0.000 2.333 317 V HA 0.601 4.723 4.120 0.004 0.000 0.274 317 V C -0.270 175.488 176.094 -0.560 0.000 1.028 317 V CA -0.711 61.360 62.300 -0.382 0.000 0.851 317 V CB 0.322 32.061 31.823 -0.141 0.000 1.000 317 V HN 0.259 nan 8.190 nan 0.000 0.456 318 Y N 3.251 123.603 120.300 0.086 0.000 2.425 318 Y HA 0.466 5.019 4.550 0.004 0.000 0.344 318 Y C -0.180 175.783 175.900 0.106 0.000 0.969 318 Y CA -1.394 56.772 58.100 0.110 0.000 1.052 318 Y CB 1.357 39.861 38.460 0.074 0.000 1.215 318 Y HN 0.651 nan 8.280 nan 0.000 0.451 319 Y N 2.896 123.311 120.300 0.192 0.000 2.497 319 Y HA 0.207 4.759 4.550 0.004 0.000 0.334 319 Y C -0.232 175.693 175.900 0.041 0.000 1.199 319 Y CA 0.186 58.317 58.100 0.052 0.000 1.425 319 Y CB 0.620 39.140 38.460 0.101 0.000 1.291 319 Y HN 0.613 nan 8.280 nan 0.000 0.562 320 D N 7.673 127.521 120.400 -0.920 0.000 2.471 320 D HA 0.285 4.927 4.640 0.004 0.000 0.245 320 D C -2.263 173.411 176.300 -1.043 0.000 1.116 320 D CA -2.474 51.109 54.000 -0.694 0.000 0.853 320 D CB 2.081 42.664 40.800 -0.361 0.000 1.123 320 D HN 0.337 nan 8.370 nan 0.000 0.540 321 P HA -0.112 nan 4.420 nan 0.000 0.223 321 P C 1.136 178.319 177.300 -0.195 0.000 1.144 321 P CA 0.911 63.839 63.100 -0.288 0.000 0.783 321 P CB 0.279 31.974 31.700 -0.007 0.000 0.771 322 S N -3.134 112.437 115.700 -0.215 0.000 2.558 322 S HA 0.126 4.598 4.470 0.004 0.000 0.217 322 S C 0.844 175.359 174.600 -0.143 0.000 0.975 322 S CA 0.175 58.296 58.200 -0.133 0.000 0.912 322 S CB -0.338 62.798 63.200 -0.106 0.000 0.776 322 S HN -0.084 nan 8.310 nan 0.000 0.526 323 K N 2.188 122.453 120.400 -0.225 0.000 2.118 323 K HA 0.450 4.773 4.320 0.004 0.000 0.254 323 K C -0.786 175.703 176.600 -0.184 0.000 0.961 323 K CA -0.649 55.518 56.287 -0.199 0.000 0.876 323 K CB 0.681 33.038 32.500 -0.238 0.000 1.077 323 K HN 0.123 nan 8.250 nan 0.000 0.440 324 D N 1.455 121.765 120.400 -0.150 0.000 2.345 324 D HA 0.075 4.717 4.640 0.004 0.000 0.247 324 D C -0.411 175.761 176.300 -0.213 0.000 1.108 324 D CA -0.318 53.594 54.000 -0.146 0.000 0.894 324 D CB 0.897 41.620 40.800 -0.128 0.000 1.203 324 D HN 0.052 nan 8.370 nan 0.000 0.430 325 L N 3.117 124.202 121.223 -0.230 0.000 2.305 325 L HA 0.365 4.707 4.340 0.004 0.000 0.281 325 L C -0.106 176.510 176.870 -0.423 0.000 1.085 325 L CA -0.184 54.450 54.840 -0.344 0.000 0.813 325 L CB 0.725 42.577 42.059 -0.345 0.000 1.157 325 L HN 0.255 nan 8.230 nan 0.000 0.436 326 I N 3.490 123.707 120.570 -0.588 0.000 2.530 326 I HA 0.634 4.807 4.170 0.004 0.000 0.297 326 I C -0.223 175.425 176.117 -0.782 0.000 1.011 326 I CA -0.752 60.113 61.300 -0.724 0.000 1.107 326 I CB 1.937 39.363 38.000 -0.956 0.000 1.285 326 I HN 0.663 nan 8.210 nan 0.000 0.436 327 A N 5.147 127.551 122.820 -0.692 0.000 2.363 327 A HA 0.481 4.803 4.320 0.004 0.000 0.296 327 A C -0.646 176.746 177.584 -0.319 0.000 1.237 327 A CA -0.475 51.211 52.037 -0.586 0.000 0.773 327 A CB 0.814 19.195 19.000 -1.031 0.000 1.153 327 A HN 0.772 nan 8.150 nan 0.000 0.473 328 E N 2.506 122.663 120.200 -0.071 0.000 2.231 328 E HA 0.657 5.009 4.350 0.004 0.000 0.277 328 E C -1.041 175.643 176.600 0.140 0.000 0.999 328 E CA -0.382 56.062 56.400 0.074 0.000 0.827 328 E CB 0.922 30.737 29.700 0.190 0.000 1.101 328 E HN 0.648 nan 8.360 nan 0.000 0.393 329 I N 3.024 123.696 120.570 0.169 0.000 2.608 329 I HA 0.270 4.442 4.170 0.004 0.000 0.295 329 I C -0.920 175.344 176.117 0.246 0.000 1.049 329 I CA -0.959 60.487 61.300 0.244 0.000 1.063 329 I CB 2.095 40.248 38.000 0.255 0.000 1.248 329 I HN 0.463 nan 8.210 nan 0.000 0.424 330 Q N 4.026 123.993 119.800 0.278 0.000 2.356 330 Q HA 0.371 4.713 4.340 0.004 0.000 0.270 330 Q C -0.832 175.284 176.000 0.193 0.000 1.058 330 Q CA -0.786 55.142 55.803 0.208 0.000 0.802 330 Q CB 2.656 31.484 28.738 0.150 0.000 1.303 330 Q HN 0.338 nan 8.270 nan 0.000 0.444 331 K N 2.067 122.494 120.400 0.044 0.000 2.316 331 K HA 0.110 4.432 4.320 0.004 0.000 0.289 331 K C 0.079 176.507 176.600 -0.286 0.000 1.070 331 K CA -0.031 56.040 56.287 -0.360 0.000 0.928 331 K CB 0.674 32.939 32.500 -0.392 0.000 1.039 331 K HN 0.575 nan 8.250 nan 0.000 0.480 332 Q N 2.393 121.983 119.800 -0.351 0.000 2.376 332 Q HA 0.125 4.467 4.340 0.004 0.000 0.206 332 Q C 0.558 176.426 176.000 -0.220 0.000 0.921 332 Q CA 0.723 56.406 55.803 -0.200 0.000 0.911 332 Q CB 0.756 29.423 28.738 -0.117 0.000 1.032 332 Q HN 0.997 nan 8.270 nan 0.000 0.510 333 G N 1.021 109.617 108.800 -0.339 0.000 2.662 333 G HA2 -0.161 3.801 3.960 0.004 0.000 0.686 333 G HA3 -0.161 3.801 3.960 0.004 0.000 0.686 333 G C -0.595 174.201 174.900 -0.173 0.000 1.271 333 G CA -0.411 44.550 45.100 -0.232 0.000 0.816 333 G HN 0.071 nan 8.290 nan 0.000 0.608 334 Q N -1.743 117.999 119.800 -0.097 0.000 2.481 334 Q HA -0.181 4.161 4.340 0.004 0.000 0.272 334 Q C 1.797 177.787 176.000 -0.017 0.000 1.157 334 Q CA 2.924 58.706 55.803 -0.036 0.000 0.935 334 Q CB -1.891 26.822 28.738 -0.042 0.000 1.338 334 Q HN 2.985 nan 8.270 nan 0.000 0.494 335 G N -1.059 107.730 108.800 -0.018 0.000 2.148 335 G HA2 -0.323 3.639 3.960 0.004 0.000 0.254 335 G HA3 -0.323 3.639 3.960 0.004 0.000 0.254 335 G C -0.028 174.909 174.900 0.062 0.000 0.981 335 G CA 0.687 45.846 45.100 0.099 0.000 0.670 335 G HN 0.322 nan 8.290 nan 0.000 0.528 336 Q N -1.140 118.550 119.800 -0.184 0.000 2.245 336 Q HA 0.752 5.095 4.340 0.004 0.000 0.256 336 Q C -0.474 175.292 176.000 -0.390 0.000 0.942 336 Q CA -0.231 55.501 55.803 -0.119 0.000 0.896 336 Q CB 1.008 29.702 28.738 -0.073 0.000 1.272 336 Q HN 0.427 nan 8.270 nan 0.000 0.442 337 W N -0.053 121.357 121.300 0.183 0.000 3.107 337 W HA 0.657 5.319 4.660 0.004 0.000 0.331 337 W C -0.716 175.942 176.519 0.233 0.000 1.204 337 W CA -0.744 56.734 57.345 0.222 0.000 1.184 337 W CB 1.375 31.019 29.460 0.307 0.000 1.421 337 W HN 0.559 nan 8.180 nan 0.000 0.544 338 T N -0.578 114.225 114.554 0.415 0.000 2.900 338 T HA 0.813 5.165 4.350 0.004 0.000 0.295 338 T C -1.349 173.529 174.700 0.297 0.000 1.044 338 T CA -0.790 61.475 62.100 0.275 0.000 0.995 338 T CB 1.918 70.870 68.868 0.140 0.000 1.072 338 T HN 0.553 nan 8.240 nan 0.000 0.473 339 Y N -0.486 119.842 120.300 0.048 0.000 2.588 339 Y HA 0.838 5.390 4.550 0.003 0.000 0.343 339 Y C -1.492 174.352 175.900 -0.093 0.000 1.065 339 Y CA -1.427 56.671 58.100 -0.003 0.000 1.038 339 Y CB 1.516 39.994 38.460 0.029 0.000 1.297 339 Y HN 0.665 nan 8.280 nan 0.000 0.467 340 Q N 2.218 122.008 119.800 -0.017 0.000 2.315 340 Q HA 0.662 5.004 4.340 0.004 0.000 0.273 340 Q C -1.618 174.457 176.000 0.124 0.000 1.053 340 Q CA -0.544 55.225 55.803 -0.057 0.000 0.817 340 Q CB 3.270 31.916 28.738 -0.153 0.000 1.326 340 Q HN 0.761 nan 8.270 nan 0.000 0.423 341 I N 3.555 124.194 120.570 0.114 0.000 2.389 341 I HA 0.573 4.745 4.170 0.004 0.000 0.288 341 I C -1.048 175.076 176.117 0.011 0.000 0.999 341 I CA -0.932 60.350 61.300 -0.031 0.000 1.129 341 I CB 0.565 38.572 38.000 0.011 0.000 1.288 341 I HN 0.672 nan 8.210 nan 0.000 0.444 342 Y N 3.076 123.273 120.300 -0.172 0.000 2.689 342 Y HA 0.514 5.066 4.550 0.004 0.000 0.333 342 Y C -0.204 175.580 175.900 -0.193 0.000 1.190 342 Y CA -0.896 57.108 58.100 -0.159 0.000 1.063 342 Y CB 1.147 39.532 38.460 -0.124 0.000 1.294 342 Y HN 0.405 nan 8.280 nan 0.000 0.466 343 Q N -0.517 119.282 119.800 -0.001 0.000 2.342 343 Q HA 0.271 4.613 4.340 0.004 0.000 0.261 343 Q C -0.681 175.361 176.000 0.069 0.000 0.841 343 Q CA 0.068 55.812 55.803 -0.098 0.000 0.969 343 Q CB 1.293 29.936 28.738 -0.158 0.000 1.136 343 Q HN 0.547 nan 8.270 nan 0.000 0.528 344 E N 1.190 121.488 120.200 0.163 0.000 2.238 344 E HA 0.371 4.723 4.350 0.004 0.000 0.267 344 E C -2.643 173.979 176.600 0.036 0.000 0.887 344 E CA -2.381 54.079 56.400 0.100 0.000 0.769 344 E CB 1.715 31.433 29.700 0.030 0.000 1.187 344 E HN -0.127 nan 8.360 nan 0.000 0.416 345 P HA 0.046 nan 4.420 nan 0.000 0.264 345 P C -0.531 176.580 177.300 -0.315 0.000 1.193 345 P CA 0.310 63.120 63.100 -0.482 0.000 0.763 345 P CB -0.064 31.436 31.700 -0.334 0.000 0.810 346 F N 0.917 120.630 119.950 -0.394 0.000 2.884 346 F HA -0.240 4.289 4.527 0.004 0.000 0.294 346 F C 0.390 176.045 175.800 -0.241 0.000 0.723 346 F CA 0.738 58.547 58.000 -0.318 0.000 1.294 346 F CB -2.091 36.686 39.000 -0.373 0.000 1.551 346 F HN 0.343 nan 8.300 nan 0.000 0.363 347 K N 0.909 121.263 120.400 -0.077 0.000 2.762 347 K HA 0.254 4.577 4.320 0.004 0.000 0.180 347 K C -0.250 176.366 176.600 0.028 0.000 1.067 347 K CA -0.558 55.714 56.287 -0.026 0.000 0.973 347 K CB 0.464 32.955 32.500 -0.014 0.000 1.290 347 K HN 0.017 nan 8.250 nan 0.000 0.604 348 N N 1.828 120.556 118.700 0.047 0.000 2.492 348 N HA 0.046 4.789 4.740 0.004 0.000 0.260 348 N C 0.857 176.439 175.510 0.121 0.000 1.215 348 N CA 0.161 53.280 53.050 0.114 0.000 0.923 348 N CB 1.119 39.676 38.487 0.116 0.000 1.092 348 N HN 0.319 nan 8.380 nan 0.000 0.448 349 L N 0.735 122.046 121.223 0.147 0.000 2.354 349 L HA 0.153 4.496 4.340 0.004 0.000 0.212 349 L C 0.902 177.939 176.870 0.279 0.000 1.091 349 L CA 0.672 55.641 54.840 0.215 0.000 0.828 349 L CB 0.098 42.274 42.059 0.196 0.000 0.973 349 L HN 0.540 nan 8.230 nan 0.000 0.461 350 K N -0.444 120.096 120.400 0.234 0.000 2.587 350 K HA 0.382 4.704 4.320 0.004 0.000 0.276 350 K C -1.292 175.343 176.600 0.060 0.000 0.956 350 K CA -0.451 55.955 56.287 0.198 0.000 0.857 350 K CB 2.008 34.692 32.500 0.306 0.000 1.431 350 K HN -0.065 nan 8.250 nan 0.000 0.420 351 T N -0.958 113.553 114.554 -0.071 0.000 2.843 351 T HA 0.905 5.257 4.350 0.004 0.000 0.302 351 T C -0.261 174.123 174.700 -0.525 0.000 1.232 351 T CA -0.316 61.571 62.100 -0.356 0.000 1.009 351 T CB 1.882 70.636 68.868 -0.191 0.000 1.254 351 T HN 0.896 nan 8.240 nan 0.000 0.504 352 G N 0.135 108.392 108.800 -0.905 0.000 2.441 352 G HA2 0.552 4.514 3.960 0.004 0.000 0.294 352 G HA3 0.552 4.514 3.960 0.004 0.000 0.294 352 G C -2.135 172.612 174.900 -0.256 0.000 1.393 352 G CA -0.963 43.818 45.100 -0.532 0.000 0.796 352 G HN 0.786 nan 8.290 nan 0.000 0.494 353 K N -1.107 119.364 120.400 0.119 0.000 2.267 353 K HA 0.758 5.080 4.320 0.004 0.000 0.246 353 K C -1.895 174.961 176.600 0.426 0.000 0.954 353 K CA -0.868 55.567 56.287 0.247 0.000 0.824 353 K CB 1.919 34.505 32.500 0.144 0.000 1.167 353 K HN 0.604 nan 8.250 nan 0.000 0.431 354 Y N 1.118 121.605 120.300 0.313 0.000 2.361 354 Y HA 0.620 5.172 4.550 0.003 0.000 0.328 354 Y C -1.554 174.532 175.900 0.310 0.000 1.044 354 Y CA -0.765 57.500 58.100 0.275 0.000 1.085 354 Y CB 1.532 40.132 38.460 0.234 0.000 1.194 354 Y HN 0.643 nan 8.280 nan 0.000 0.438 355 A N 6.758 129.327 122.820 -0.418 0.000 2.312 355 A HA 0.635 4.958 4.320 0.004 0.000 0.326 355 A C -0.514 176.718 177.584 -0.586 0.000 1.172 355 A CA -0.981 50.889 52.037 -0.278 0.000 0.821 355 A CB 0.509 19.421 19.000 -0.147 0.000 1.166 355 A HN 0.925 nan 8.150 nan 0.000 0.493 356 R N 2.457 122.865 120.500 -0.152 0.000 2.698 356 R HA 0.273 4.615 4.340 0.004 0.000 0.266 356 R C -0.364 175.884 176.300 -0.087 0.000 1.026 356 R CA 0.125 56.202 56.100 -0.040 0.000 1.102 356 R CB 0.130 30.530 30.300 0.166 0.000 0.978 356 R HN 0.651 nan 8.270 nan 0.000 0.436 357 M N 2.259 121.849 119.600 -0.016 0.000 2.241 357 M HA 0.171 4.654 4.480 0.004 0.000 0.335 357 M C 0.773 177.086 176.300 0.021 0.000 1.122 357 M CA -0.340 54.962 55.300 0.003 0.000 1.164 357 M CB 1.067 33.697 32.600 0.050 0.000 1.459 357 M HN 0.634 nan 8.290 nan 0.000 0.461 358 R N 0.868 121.378 120.500 0.016 0.000 2.678 358 R HA 0.013 4.355 4.340 0.004 0.000 0.264 358 R C 0.742 177.060 176.300 0.030 0.000 0.995 358 R CA 1.426 57.539 56.100 0.021 0.000 1.098 358 R CB 0.047 30.356 30.300 0.016 0.000 0.949 358 R HN 0.968 nan 8.270 nan 0.000 0.422 359 G N 1.723 110.546 108.800 0.038 0.000 2.176 359 G HA2 -0.267 3.695 3.960 0.004 0.000 0.252 359 G HA3 -0.267 3.695 3.960 0.004 0.000 0.252 359 G C 0.220 175.140 174.900 0.034 0.000 1.024 359 G CA 0.303 45.426 45.100 0.039 0.000 0.755 359 G HN 0.877 nan 8.290 nan 0.000 0.507 360 A N -1.085 121.764 122.820 0.047 0.000 2.635 360 A HA 0.573 4.896 4.320 0.004 0.000 0.279 360 A C 1.154 178.767 177.584 0.048 0.000 1.122 360 A CA 1.262 53.308 52.037 0.016 0.000 0.965 360 A CB -0.079 18.927 19.000 0.011 0.000 1.221 360 A HN 0.963 nan 8.150 nan 0.000 0.566 361 H N 2.084 121.156 119.070 0.003 0.000 2.325 361 H HA -0.183 4.375 4.556 0.003 0.000 0.293 361 H C 1.793 177.125 175.328 0.006 0.000 1.106 361 H CA 2.811 58.865 56.048 0.010 0.000 1.247 361 H CB -0.234 29.529 29.762 0.002 0.000 1.359 361 H HN 0.391 nan 8.280 nan 0.000 0.488 362 T N -2.555 111.762 114.554 -0.395 0.000 3.235 362 T HA 0.102 4.454 4.350 0.004 0.000 0.251 362 T C 0.442 175.002 174.700 -0.235 0.000 1.060 362 T CA -0.241 61.602 62.100 -0.430 0.000 0.949 362 T CB -0.313 68.375 68.868 -0.299 0.000 1.020 362 T HN 0.230 nan 8.240 nan 0.000 0.564 363 N N 1.029 119.627 118.700 -0.171 0.000 2.576 363 N HA 0.238 4.980 4.740 0.004 0.000 0.269 363 N C -0.373 175.089 175.510 -0.079 0.000 1.058 363 N CA -0.297 52.647 53.050 -0.177 0.000 0.860 363 N CB 1.871 40.190 38.487 -0.280 0.000 1.249 363 N HN -0.059 nan 8.380 nan 0.000 0.525 364 D N 1.911 122.312 120.400 0.002 0.000 2.117 364 D HA -0.097 4.545 4.640 0.004 0.000 0.197 364 D C 1.806 178.187 176.300 0.133 0.000 0.987 364 D CA 1.176 55.293 54.000 0.195 0.000 0.829 364 D CB 0.465 41.393 40.800 0.214 0.000 0.961 364 D HN 0.349 nan 8.370 nan 0.000 0.460 365 V N 0.724 120.649 119.914 0.019 0.000 2.407 365 V HA -0.207 3.916 4.120 0.004 0.000 0.248 365 V C 2.395 178.394 176.094 -0.159 0.000 1.055 365 V CA 1.477 63.795 62.300 0.030 0.000 1.049 365 V CB -0.417 31.464 31.823 0.097 0.000 0.662 365 V HN 0.172 nan 8.190 nan 0.000 0.455 366 K N -0.095 120.005 120.400 -0.499 0.000 2.025 366 K HA -0.208 4.114 4.320 0.004 0.000 0.207 366 K C 2.317 178.764 176.600 -0.255 0.000 1.049 366 K CA 1.563 57.430 56.287 -0.701 0.000 0.933 366 K CB -0.112 31.850 32.500 -0.897 0.000 0.714 366 K HN 0.524 nan 8.250 nan 0.000 0.438 367 Q N 0.676 120.385 119.800 -0.152 0.000 2.030 367 Q HA -0.183 4.159 4.340 0.004 0.000 0.204 367 Q C 2.244 177.981 176.000 -0.438 0.000 0.986 367 Q CA 1.604 57.349 55.803 -0.097 0.000 0.843 367 Q CB -0.175 28.669 28.738 0.176 0.000 0.904 367 Q HN 0.350 nan 8.270 nan 0.000 0.420 368 L N 0.341 121.230 121.223 -0.556 0.000 2.012 368 L HA -0.231 4.111 4.340 0.004 0.000 0.210 368 L C 2.216 178.970 176.870 -0.194 0.000 1.073 368 L CA 1.611 56.093 54.840 -0.596 0.000 0.748 368 L CB -0.568 41.378 42.059 -0.188 0.000 0.891 368 L HN 0.369 nan 8.230 nan 0.000 0.431 369 T N -0.355 114.242 114.554 0.071 0.000 2.652 369 T HA -0.235 4.117 4.350 0.004 0.000 0.267 369 T C 1.616 176.328 174.700 0.020 0.000 1.039 369 T CA 1.791 64.038 62.100 0.246 0.000 1.153 369 T CB -0.202 68.827 68.868 0.268 0.000 0.863 369 T HN 0.452 nan 8.240 nan 0.000 0.428 370 E N 1.021 121.162 120.200 -0.098 0.000 2.118 370 E HA -0.107 4.245 4.350 0.004 0.000 0.195 370 E C 2.539 178.907 176.600 -0.387 0.000 0.992 370 E CA 1.029 57.340 56.400 -0.147 0.000 0.804 370 E CB -0.240 29.459 29.700 -0.001 0.000 0.741 370 E HN 0.492 nan 8.360 nan 0.000 0.458 371 A N 1.063 123.455 122.820 -0.713 0.000 1.877 371 A HA -0.139 4.184 4.320 0.004 0.000 0.216 371 A C 2.543 179.820 177.584 -0.510 0.000 1.186 371 A CA 1.171 52.584 52.037 -1.040 0.000 0.620 371 A CB -0.712 17.601 19.000 -1.145 0.000 0.822 371 A HN 0.119 nan 8.150 nan 0.000 0.443 372 V N 0.290 120.006 119.914 -0.329 0.000 2.332 372 V HA -0.345 3.778 4.120 0.004 0.000 0.248 372 V C 2.667 178.697 176.094 -0.107 0.000 1.055 372 V CA 2.333 64.444 62.300 -0.315 0.000 1.038 372 V CB -0.961 30.659 31.823 -0.339 0.000 0.651 372 V HN 0.654 nan 8.190 nan 0.000 0.450 373 Q N -0.224 119.528 119.800 -0.080 0.000 2.046 373 Q HA -0.240 4.102 4.340 0.004 0.000 0.200 373 Q C 2.389 178.426 176.000 0.061 0.000 0.975 373 Q CA 1.642 57.459 55.803 0.024 0.000 0.836 373 Q CB -0.264 28.317 28.738 -0.261 0.000 0.896 373 Q HN 0.582 nan 8.270 nan 0.000 0.428 374 K N 1.128 121.462 120.400 -0.109 0.000 2.032 374 K HA -0.165 4.157 4.320 0.004 0.000 0.209 374 K C 2.001 178.479 176.600 -0.204 0.000 1.048 374 K CA 1.245 57.450 56.287 -0.136 0.000 0.927 374 K CB -0.099 32.275 32.500 -0.210 0.000 0.712 374 K HN 0.135 nan 8.250 nan 0.000 0.441 375 I N 0.719 121.134 120.570 -0.258 0.000 2.286 375 I HA -0.247 3.925 4.170 0.004 0.000 0.248 375 I C 2.115 178.186 176.117 -0.076 0.000 1.115 375 I CA 1.363 62.501 61.300 -0.271 0.000 1.392 375 I CB -0.363 37.501 38.000 -0.226 0.000 1.065 375 I HN 0.246 nan 8.210 nan 0.000 0.418 376 T N -0.086 114.516 114.554 0.081 0.000 2.777 376 T HA -0.174 4.178 4.350 0.004 0.000 0.266 376 T C 2.016 176.565 174.700 -0.251 0.000 1.040 376 T CA 2.052 64.131 62.100 -0.035 0.000 1.141 376 T CB -0.597 68.213 68.868 -0.097 0.000 0.868 376 T HN 0.566 nan 8.240 nan 0.000 0.444 377 T N 0.945 115.437 114.554 -0.105 0.000 2.746 377 T HA -0.090 4.263 4.350 0.004 0.000 0.267 377 T C 1.783 176.421 174.700 -0.103 0.000 1.039 377 T CA 1.242 63.330 62.100 -0.020 0.000 1.142 377 T CB -0.396 68.611 68.868 0.231 0.000 0.866 377 T HN 0.424 nan 8.240 nan 0.000 0.444 378 E N 0.793 120.867 120.200 -0.211 0.000 2.051 378 E HA -0.122 4.230 4.350 0.004 0.000 0.192 378 E C 2.502 178.990 176.600 -0.187 0.000 0.991 378 E CA 1.242 57.416 56.400 -0.378 0.000 0.799 378 E CB -0.292 28.947 29.700 -0.769 0.000 0.748 378 E HN 0.577 nan 8.360 nan 0.000 0.449 379 S N 0.368 115.993 115.700 -0.125 0.000 2.383 379 S HA -0.159 4.314 4.470 0.004 0.000 0.229 379 S C 1.958 176.486 174.600 -0.121 0.000 1.030 379 S CA 0.904 59.136 58.200 0.054 0.000 1.002 379 S CB -0.184 63.042 63.200 0.044 0.000 0.829 379 S HN 0.178 nan 8.310 nan 0.000 0.467 380 I N 0.789 121.176 120.570 -0.306 0.000 2.163 380 I HA -0.120 4.052 4.170 0.004 0.000 0.240 380 I C 2.332 178.243 176.117 -0.343 0.000 1.081 380 I CA 1.018 62.039 61.300 -0.465 0.000 1.353 380 I CB -0.431 37.134 38.000 -0.725 0.000 1.054 380 I HN 0.173 nan 8.210 nan 0.000 0.407 381 V N 1.215 120.969 119.914 -0.268 0.000 2.332 381 V HA -0.296 3.826 4.120 0.004 0.000 0.248 381 V C 2.207 178.212 176.094 -0.147 0.000 1.055 381 V CA 1.978 64.200 62.300 -0.130 0.000 1.038 381 V CB -0.452 31.440 31.823 0.114 0.000 0.651 381 V HN 0.345 nan 8.190 nan 0.000 0.450 382 I N -1.996 118.353 120.570 -0.367 0.000 2.339 382 I HA -0.119 4.053 4.170 0.004 0.000 0.245 382 I C 2.023 177.446 176.117 -1.157 0.000 1.096 382 I CA 1.385 62.223 61.300 -0.769 0.000 1.408 382 I CB -0.221 36.939 38.000 -1.399 0.000 1.092 382 I HN 0.378 nan 8.210 nan 0.000 0.423 383 W N 0.496 121.376 121.300 -0.701 0.000 3.008 383 W HA 0.375 5.037 4.660 0.004 0.000 0.355 383 W C 1.229 177.193 176.519 -0.925 0.000 1.095 383 W CA 0.450 57.236 57.345 -0.931 0.000 1.738 383 W CB -0.261 28.702 29.460 -0.828 0.000 1.091 383 W HN 0.288 nan 8.180 nan 0.000 0.574 384 G N 3.023 111.401 108.800 -0.704 0.000 2.273 384 G HA2 -0.311 3.651 3.960 0.004 0.000 0.280 384 G HA3 -0.311 3.651 3.960 0.004 0.000 0.280 384 G C 0.112 175.047 174.900 0.059 0.000 1.047 384 G CA 1.130 46.112 45.100 -0.196 0.000 0.869 384 G HN 0.386 nan 8.290 nan 0.000 0.502 385 K N -1.965 118.381 120.400 -0.090 0.000 2.607 385 K HA 0.710 5.032 4.320 0.004 0.000 0.287 385 K C -0.282 176.232 176.600 -0.143 0.000 0.996 385 K CA -0.452 55.842 56.287 0.011 0.000 0.876 385 K CB 0.798 33.363 32.500 0.109 0.000 1.496 385 K HN 0.543 nan 8.250 nan 0.000 0.415 386 T N -0.622 113.875 114.554 -0.095 0.000 2.928 386 T HA 0.573 4.925 4.350 0.004 0.000 0.284 386 T C -2.265 172.387 174.700 -0.080 0.000 1.008 386 T CA -1.588 60.438 62.100 -0.125 0.000 1.057 386 T CB 1.198 70.025 68.868 -0.068 0.000 1.018 386 T HN 0.494 nan 8.240 nan 0.000 0.493 387 P HA 0.350 nan 4.420 nan 0.000 0.281 387 P C -0.961 176.200 177.300 -0.232 0.000 1.264 387 P CA -0.852 62.072 63.100 -0.293 0.000 0.824 387 P CB 0.888 32.267 31.700 -0.535 0.000 1.092 388 K N 2.061 122.297 120.400 -0.274 0.000 2.248 388 K HA 0.303 4.626 4.320 0.004 0.000 0.281 388 K C -0.910 175.551 176.600 -0.231 0.000 1.054 388 K CA -0.591 55.612 56.287 -0.140 0.000 0.903 388 K CB -0.184 32.226 32.500 -0.150 0.000 1.077 388 K HN 0.290 nan 8.250 nan 0.000 0.474 389 F N 2.632 122.513 119.950 -0.114 0.000 2.384 389 F HA 0.297 4.826 4.527 0.004 0.000 0.338 389 F C 0.897 176.600 175.800 -0.162 0.000 1.103 389 F CA -0.237 57.688 58.000 -0.124 0.000 1.157 389 F CB 0.923 39.863 39.000 -0.100 0.000 1.167 389 F HN 0.214 nan 8.300 nan 0.000 0.529 390 K N 4.242 124.644 120.400 0.003 0.000 2.404 390 K HA 0.485 4.808 4.320 0.004 0.000 0.257 390 K C -1.219 175.385 176.600 0.007 0.000 1.026 390 K CA -0.267 56.005 56.287 -0.026 0.000 0.951 390 K CB 0.847 33.345 32.500 -0.003 0.000 1.203 390 K HN 0.487 nan 8.250 nan 0.000 0.446 391 L N 5.017 126.194 121.223 -0.077 0.000 2.295 391 L HA 0.398 4.740 4.340 0.004 0.000 0.285 391 L C -1.783 175.122 176.870 0.058 0.000 1.035 391 L CA -2.064 52.733 54.840 -0.072 0.000 0.806 391 L CB 1.397 43.240 42.059 -0.360 0.000 1.214 391 L HN 0.406 nan 8.230 nan 0.000 0.426 392 P HA 0.191 nan 4.420 nan 0.000 0.218 392 P C -0.541 176.866 177.300 0.180 0.000 1.793 392 P CA 0.415 63.612 63.100 0.162 0.000 0.941 392 P CB 0.368 32.187 31.700 0.199 0.000 1.919 393 I N -0.853 119.820 120.570 0.173 0.000 2.913 393 I HA 0.280 4.452 4.170 0.004 0.000 0.302 393 I C -0.812 175.360 176.117 0.093 0.000 1.246 393 I CA -1.293 60.105 61.300 0.163 0.000 1.010 393 I CB 3.292 41.417 38.000 0.208 0.000 1.259 393 I HN -0.123 nan 8.210 nan 0.000 0.434 394 Q N 5.416 125.224 119.800 0.014 0.000 2.314 394 Q HA 0.124 4.466 4.340 0.004 0.000 0.258 394 Q C 0.776 176.532 176.000 -0.406 0.000 0.954 394 Q CA -0.095 55.641 55.803 -0.112 0.000 0.890 394 Q CB 1.526 30.240 28.738 -0.039 0.000 1.210 394 Q HN 0.676 nan 8.270 nan 0.000 0.410 395 K N 3.007 122.941 120.400 -0.778 0.000 2.077 395 K HA -0.294 4.028 4.320 0.004 0.000 0.213 395 K C 1.018 177.283 176.600 -0.558 0.000 1.051 395 K CA 2.361 57.862 56.287 -1.311 0.000 0.929 395 K CB 0.207 32.266 32.500 -0.735 0.000 0.715 395 K HN 0.642 nan 8.250 nan 0.000 0.451 396 E N -0.185 119.841 120.200 -0.291 0.000 2.072 396 E HA -0.103 4.249 4.350 0.004 0.000 0.191 396 E C 1.982 178.484 176.600 -0.163 0.000 0.985 396 E CA 1.804 58.090 56.400 -0.189 0.000 0.801 396 E CB -0.401 29.218 29.700 -0.135 0.000 0.750 396 E HN 0.369 nan 8.360 nan 0.000 0.452 397 T N 0.598 115.118 114.554 -0.056 0.000 2.684 397 T HA -0.192 4.160 4.350 0.004 0.000 0.267 397 T C 1.363 176.170 174.700 0.180 0.000 1.036 397 T CA 1.262 63.440 62.100 0.130 0.000 1.148 397 T CB -0.426 68.574 68.868 0.220 0.000 0.863 397 T HN 0.395 nan 8.240 nan 0.000 0.436 398 W N 2.135 123.381 121.300 -0.089 0.000 2.378 398 W HA -0.100 4.562 4.660 0.003 0.000 0.313 398 W C 1.908 178.455 176.519 0.046 0.000 1.197 398 W CA 1.293 58.611 57.345 -0.045 0.000 1.304 398 W CB -0.245 29.093 29.460 -0.204 0.000 1.148 398 W HN 0.383 nan 8.180 nan 0.000 0.494 399 E N -0.426 119.785 120.200 0.018 0.000 2.204 399 E HA -0.180 4.172 4.350 0.004 0.000 0.195 399 E C 1.993 178.368 176.600 -0.374 0.000 0.990 399 E CA 1.868 58.235 56.400 -0.055 0.000 0.821 399 E CB -0.278 29.407 29.700 -0.026 0.000 0.750 399 E HN 0.169 nan 8.360 nan 0.000 0.477 400 T N -0.483 113.793 114.554 -0.463 0.000 2.904 400 T HA -0.093 4.260 4.350 0.004 0.000 0.267 400 T C 0.814 174.979 174.700 -0.891 0.000 1.059 400 T CA 0.799 62.410 62.100 -0.815 0.000 1.137 400 T CB 0.027 68.103 68.868 -1.320 0.000 0.879 400 T HN 0.345 nan 8.240 nan 0.000 0.467 401 W N -0.228 120.893 121.300 -0.299 0.000 2.555 401 W HA 0.280 4.941 4.660 0.003 0.000 0.324 401 W C 1.695 177.973 176.519 -0.402 0.000 0.973 401 W CA -1.087 56.078 57.345 -0.299 0.000 1.481 401 W CB -0.571 28.862 29.460 -0.045 0.000 1.064 401 W HN 0.381 nan 8.180 nan 0.000 0.543 402 W N 2.072 123.025 121.300 -0.578 0.000 2.325 402 W HA -0.242 4.420 4.660 0.003 0.000 0.299 402 W C 1.528 177.840 176.519 -0.344 0.000 1.215 402 W CA 2.378 59.246 57.345 -0.795 0.000 1.244 402 W CB -1.799 26.478 29.460 -1.972 0.000 1.140 402 W HN -0.168 nan 8.180 nan 0.000 0.523 403 T N -0.617 113.148 114.554 -1.315 0.000 2.881 403 T HA -0.223 4.129 4.350 0.004 0.000 0.270 403 T C 1.427 175.943 174.700 -0.307 0.000 1.068 403 T CA 1.600 63.081 62.100 -1.030 0.000 1.131 403 T CB -0.565 67.476 68.868 -1.378 0.000 0.871 403 T HN 0.049 nan 8.240 nan 0.000 0.479 404 E N 1.050 120.977 120.200 -0.455 0.000 2.333 404 E HA -0.066 4.286 4.350 0.004 0.000 0.198 404 E C 0.547 176.743 176.600 -0.673 0.000 1.007 404 E CA 0.995 57.042 56.400 -0.588 0.000 0.845 404 E CB -0.247 28.888 29.700 -0.942 0.000 0.766 404 E HN 0.870 nan 8.360 nan 0.000 0.507 405 Y N -2.266 118.099 120.300 0.109 0.000 2.707 405 Y HA 0.191 4.743 4.550 0.003 0.000 0.249 405 Y C 0.562 176.582 175.900 0.200 0.000 1.166 405 Y CA -0.876 57.294 58.100 0.116 0.000 1.184 405 Y CB 0.158 38.658 38.460 0.068 0.000 1.240 405 Y HN -0.014 nan 8.280 nan 0.000 0.547 406 W N 3.236 124.642 121.300 0.177 0.000 2.315 406 W HA 0.219 4.881 4.660 0.003 0.000 0.316 406 W C 0.016 176.622 176.519 0.146 0.000 1.211 406 W CA 0.234 57.731 57.345 0.254 0.000 1.201 406 W CB 1.211 30.940 29.460 0.449 0.000 1.184 406 W HN 0.260 nan 8.180 nan 0.000 0.544 407 Q N 3.020 122.535 119.800 -0.475 0.000 2.126 407 Q HA 0.192 4.535 4.340 0.004 0.000 0.233 407 Q C 0.272 176.015 176.000 -0.428 0.000 0.788 407 Q CA -0.165 55.456 55.803 -0.303 0.000 0.968 407 Q CB 1.486 30.084 28.738 -0.233 0.000 1.163 407 Q HN 0.370 nan 8.270 nan 0.000 0.471 408 A N 0.907 123.221 122.820 -0.844 0.000 2.279 408 A HA 0.347 4.670 4.320 0.004 0.000 0.303 408 A C 1.222 178.610 177.584 -0.327 0.000 1.108 408 A CA -0.059 51.461 52.037 -0.861 0.000 0.830 408 A CB 0.586 18.409 19.000 -1.961 0.000 1.106 408 A HN 0.226 nan 8.150 nan 0.000 0.493 409 T N -1.204 113.116 114.554 -0.390 0.000 2.951 409 T HA -0.004 4.349 4.350 0.004 0.000 0.268 409 T C 0.666 175.485 174.700 0.198 0.000 1.073 409 T CA 0.702 62.789 62.100 -0.022 0.000 1.134 409 T CB -0.391 68.503 68.868 0.044 0.000 0.884 409 T HN 0.691 nan 8.240 nan 0.000 0.479 410 W N 0.784 122.390 121.300 0.510 0.000 2.390 410 W HA 0.743 5.405 4.660 0.004 0.000 0.362 410 W C -0.904 176.006 176.519 0.652 0.000 1.206 410 W CA -1.700 55.954 57.345 0.515 0.000 1.355 410 W CB 0.552 30.326 29.460 0.523 0.000 1.278 410 W HN -0.056 nan 8.180 nan 0.000 0.653 411 I N 2.851 123.923 120.570 0.838 0.000 2.512 411 I HA 0.203 4.375 4.170 0.004 0.000 0.287 411 I C -2.030 174.254 176.117 0.279 0.000 1.069 411 I CA -2.218 59.374 61.300 0.486 0.000 1.056 411 I CB 2.308 40.361 38.000 0.088 0.000 1.229 411 I HN 0.007 nan 8.210 nan 0.000 0.429 412 P HA 0.260 nan 4.420 nan 0.000 0.277 412 P C -0.805 176.334 177.300 -0.268 0.000 1.271 412 P CA -0.348 62.828 63.100 0.126 0.000 0.795 412 P CB 1.143 33.048 31.700 0.342 0.000 1.101 413 E N -0.390 119.715 120.200 -0.159 0.000 2.280 413 E HA 0.418 4.770 4.350 0.004 0.000 0.264 413 E C -0.531 175.958 176.600 -0.186 0.000 1.064 413 E CA 0.146 56.321 56.400 -0.376 0.000 0.900 413 E CB 0.638 30.221 29.700 -0.195 0.000 1.123 413 E HN 0.522 nan 8.360 nan 0.000 0.418 414 W N -0.389 120.785 121.300 -0.209 0.000 3.059 414 W HA 0.481 5.144 4.660 0.005 0.000 0.329 414 W C -1.225 174.954 176.519 -0.566 0.000 1.246 414 W CA -0.972 56.148 57.345 -0.375 0.000 1.190 414 W CB 0.063 29.165 29.460 -0.598 0.000 1.423 414 W HN 0.475 nan 8.180 nan 0.000 0.571 415 E N 0.621 120.606 120.200 -0.358 0.000 2.356 415 E HA 0.695 5.047 4.350 0.004 0.000 0.275 415 E C -1.909 174.291 176.600 -0.667 0.000 0.904 415 E CA -1.030 55.068 56.400 -0.503 0.000 0.757 415 E CB 2.317 31.903 29.700 -0.190 0.000 1.232 415 E HN 0.302 nan 8.360 nan 0.000 0.442 416 F N 1.597 121.544 119.950 -0.006 0.000 2.415 416 F HA 0.487 5.017 4.527 0.005 0.000 0.348 416 F C 0.384 176.185 175.800 0.002 0.000 1.119 416 F CA -0.796 57.180 58.000 -0.040 0.000 1.069 416 F CB 1.737 40.713 39.000 -0.041 0.000 1.124 416 F HN 0.445 nan 8.300 nan 0.000 0.472 417 V N -0.061 119.940 119.914 0.145 0.000 3.155 417 V HA 0.633 4.755 4.120 0.004 0.000 0.313 417 V C -0.987 175.172 176.094 0.107 0.000 1.162 417 V CA -1.041 61.323 62.300 0.107 0.000 1.048 417 V CB 2.269 34.136 31.823 0.072 0.000 1.092 417 V HN 0.662 nan 8.190 nan 0.000 0.447 418 N N 1.108 119.861 118.700 0.088 0.000 2.446 418 N HA 0.390 5.133 4.740 0.004 0.000 0.265 418 N C -0.502 175.052 175.510 0.073 0.000 0.975 418 N CA -0.277 52.819 53.050 0.078 0.000 0.928 418 N CB 1.640 40.167 38.487 0.067 0.000 1.160 418 N HN 0.862 nan 8.380 nan 0.000 0.495 419 T N 3.297 117.895 114.554 0.073 0.000 2.853 419 T HA 0.187 4.539 4.350 0.004 0.000 0.298 419 T C -2.101 172.628 174.700 0.047 0.000 0.978 419 T CA -0.524 61.617 62.100 0.068 0.000 1.152 419 T CB 0.328 69.237 68.868 0.068 0.000 0.914 419 T HN 0.198 nan 8.240 nan 0.000 0.539 420 P HA 0.220 nan 4.420 nan 0.000 0.276 420 P C -1.867 175.419 177.300 -0.023 0.000 1.235 420 P CA -1.484 61.632 63.100 0.026 0.000 0.772 420 P CB 0.488 32.221 31.700 0.056 0.000 0.871 421 P HA -0.196 nan 4.420 nan 0.000 0.216 421 P C 1.293 178.521 177.300 -0.120 0.000 1.154 421 P CA 1.389 64.459 63.100 -0.052 0.000 0.865 421 P CB -0.076 31.605 31.700 -0.031 0.000 0.789 422 L N -1.485 119.614 121.223 -0.207 0.000 2.056 422 L HA -0.135 4.207 4.340 0.004 0.000 0.207 422 L C 2.375 178.846 176.870 -0.665 0.000 1.078 422 L CA 1.171 55.752 54.840 -0.431 0.000 0.749 422 L CB -1.055 40.645 42.059 -0.598 0.000 0.901 422 L HN -0.136 nan 8.230 nan 0.000 0.433 423 V N 0.206 119.763 119.914 -0.596 0.000 2.324 423 V HA -0.324 3.798 4.120 0.004 0.000 0.250 423 V C 2.671 178.721 176.094 -0.074 0.000 1.060 423 V CA 1.807 63.855 62.300 -0.420 0.000 1.042 423 V CB -0.640 31.178 31.823 -0.007 0.000 0.650 423 V HN 0.442 nan 8.190 nan 0.000 0.450 424 K N -0.062 120.310 120.400 -0.047 0.000 2.025 424 K HA -0.122 4.200 4.320 0.004 0.000 0.207 424 K C 2.100 178.694 176.600 -0.011 0.000 1.049 424 K CA 1.420 57.721 56.287 0.025 0.000 0.933 424 K CB -0.417 32.082 32.500 -0.002 0.000 0.714 424 K HN 0.291 nan 8.250 nan 0.000 0.438 425 L N 0.623 121.801 121.223 -0.074 0.000 2.131 425 L HA -0.202 4.141 4.340 0.004 0.000 0.210 425 L C 2.321 179.162 176.870 -0.048 0.000 1.092 425 L CA 1.412 56.216 54.840 -0.060 0.000 0.759 425 L CB -1.505 40.517 42.059 -0.062 0.000 0.903 425 L HN 0.445 nan 8.230 nan 0.000 0.435 426 W N -0.180 120.926 121.300 -0.324 0.000 2.408 426 W HA -0.250 4.412 4.660 0.003 0.000 0.311 426 W C 2.211 178.581 176.519 -0.248 0.000 1.190 426 W CA 1.020 58.155 57.345 -0.350 0.000 1.321 426 W CB -0.456 28.602 29.460 -0.669 0.000 1.143 426 W HN 0.117 nan 8.180 nan 0.000 0.501 427 Y N 1.365 121.637 120.300 -0.047 0.000 2.616 427 Y HA -0.129 4.423 4.550 0.003 0.000 0.296 427 Y C 2.612 178.434 175.900 -0.129 0.000 1.154 427 Y CA 1.570 59.605 58.100 -0.108 0.000 1.325 427 Y CB -1.077 37.420 38.460 0.063 0.000 1.007 427 Y HN 0.200 nan 8.280 nan 0.000 0.542 428 Q N -0.287 119.503 119.800 -0.016 0.000 2.291 428 Q HA -0.136 4.206 4.340 0.004 0.000 0.205 428 Q C 1.352 177.296 176.000 -0.095 0.000 0.970 428 Q CA 0.769 56.551 55.803 -0.034 0.000 0.876 428 Q CB -0.021 28.691 28.738 -0.044 0.000 0.935 428 Q HN 0.347 nan 8.270 nan 0.000 0.455 429 L N 1.367 122.466 121.223 -0.207 0.000 2.395 429 L HA 0.073 4.415 4.340 0.004 0.000 0.218 429 L C 0.427 177.174 176.870 -0.204 0.000 1.130 429 L CA 1.061 55.746 54.840 -0.259 0.000 0.826 429 L CB -0.649 41.124 42.059 -0.476 0.000 0.941 429 L HN 0.187 nan 8.230 nan 0.000 0.451 430 E N 0.737 120.850 120.200 -0.146 0.000 2.508 430 E HA -0.135 4.217 4.350 0.004 0.000 0.266 430 E C 0.440 177.013 176.600 -0.046 0.000 1.010 430 E CA 0.377 56.735 56.400 -0.070 0.000 0.955 430 E CB 0.530 30.231 29.700 0.001 0.000 0.946 430 E HN 0.086 nan 8.360 nan 0.000 0.454 431 K N 2.310 122.694 120.400 -0.026 0.000 2.270 431 K HA 0.054 4.376 4.320 0.004 0.000 0.276 431 K C -0.335 176.266 176.600 0.002 0.000 1.023 431 K CA 0.134 56.413 56.287 -0.014 0.000 0.955 431 K CB 0.608 33.105 32.500 -0.005 0.000 0.975 431 K HN 0.375 nan 8.250 nan 0.000 0.471 432 E N 3.046 123.245 120.200 -0.001 0.000 2.299 432 E HA 0.336 4.688 4.350 0.004 0.000 0.260 432 E C -2.342 174.262 176.600 0.006 0.000 0.944 432 E CA -2.268 54.136 56.400 0.007 0.000 0.815 432 E CB 1.155 30.855 29.700 0.001 0.000 1.252 432 E HN 0.523 nan 8.360 nan 0.000 0.418 433 P HA -0.004 nan 4.420 nan 0.000 0.269 433 P C 0.496 177.794 177.300 -0.004 0.000 1.211 433 P CA 0.173 63.276 63.100 0.005 0.000 0.781 433 P CB 0.543 32.246 31.700 0.005 0.000 0.877 434 I N 0.528 121.094 120.570 -0.006 0.000 2.127 434 I HA -0.232 3.940 4.170 0.004 0.000 0.241 434 I C 1.787 177.894 176.117 -0.017 0.000 1.075 434 I CA 2.041 63.335 61.300 -0.011 0.000 1.334 434 I CB -0.289 37.704 38.000 -0.012 0.000 1.040 434 I HN 0.240 nan 8.210 nan 0.000 0.405 435 V N -3.563 116.339 119.914 -0.020 0.000 3.137 435 V HA 0.696 4.818 4.120 0.004 0.000 0.236 435 V C 0.815 176.894 176.094 -0.024 0.000 1.260 435 V CA 0.479 62.763 62.300 -0.026 0.000 1.244 435 V CB 0.078 31.879 31.823 -0.037 0.000 1.016 435 V HN 0.450 nan 8.190 nan 0.000 0.477 436 G N -0.021 108.767 108.800 -0.020 0.000 2.373 436 G HA2 0.504 4.466 3.960 0.004 0.000 0.250 436 G HA3 0.504 4.466 3.960 0.004 0.000 0.250 436 G C -0.811 174.081 174.900 -0.014 0.000 1.304 436 G CA -0.004 45.088 45.100 -0.013 0.000 0.948 436 G HN 1.336 nan 8.290 nan 0.000 0.474 437 A N 0.336 123.149 122.820 -0.012 0.000 2.736 437 A HA 0.671 4.993 4.320 0.004 0.000 0.335 437 A C 0.203 177.769 177.584 -0.030 0.000 1.446 437 A CA 0.254 52.283 52.037 -0.014 0.000 1.028 437 A CB -0.062 18.937 19.000 -0.002 0.000 1.154 437 A HN 0.692 nan 8.150 nan 0.000 0.507 438 E N 1.452 121.623 120.200 -0.048 0.000 2.344 438 E HA 0.373 4.726 4.350 0.004 0.000 0.270 438 E C -0.754 175.801 176.600 -0.075 0.000 1.021 438 E CA 0.399 56.749 56.400 -0.083 0.000 0.887 438 E CB 0.488 30.118 29.700 -0.118 0.000 0.997 438 E HN 0.414 nan 8.360 nan 0.000 0.429 439 T N 4.303 118.804 114.554 -0.087 0.000 3.578 439 T HA 0.177 4.529 4.350 0.004 0.000 0.343 439 T C -0.787 173.913 174.700 0.000 0.000 1.126 439 T CA -0.686 61.412 62.100 -0.004 0.000 1.092 439 T CB 0.135 69.028 68.868 0.041 0.000 1.160 439 T HN 0.334 nan 8.240 nan 0.000 0.469 440 F N 0.000 119.949 119.950 -0.001 0.000 2.286 440 F HA 0.000 4.529 4.527 0.004 0.000 0.279 440 F CA 0.000 58.000 58.000 0.000 0.000 1.383 440 F CB 0.000 39.001 39.000 0.001 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574