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 1vl6_1_B DATA FIRST_RESID 0 DATA SEQUENCE HVDALEVHRF LKGKIRTALP VEKVDRETLS LLYTPGVADV ARACAEDPEK DATA SEQUENCE TYVYTSRWNT VAVVSDGSAV LGLGNIGPYG ALPVXEGKAF LFKAFADIDA DATA SEQUENCE FPICLSESEE EKIISIVKSL EPSFGGINLE DIGAPKCFRI LQRLSEEXNI DATA SEQUENCE PVFHDDQQGT AVVVSAAFLN ALKLTEKXXX XXXVVVNGIG AAGYNIVKFL DATA SEQUENCE LDLGVKNVVA VDRKGILNEN DPETCLNEYH LEIARITNPE RLSGDLETAL DATA SEQUENCE EGADFFIGVS RXXXXKPEWX XXXXXXXVIF ALANPVPEXX XXLAREAGAF DATA SEQUENCE IVATGRSDHP NQVNNLLAFP GIXKGAVEKR SKITKNXLLS AVEAIARSCE DATA SEQUENCE PEPERIIPEA FDXKVHLNVY TAVKGSA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.314 175.328 -0.023 0.000 0.993 0 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 0 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 1 V N 2.075 121.971 119.914 -0.031 0.000 2.614 1 V HA 0.187 4.307 4.120 -0.001 0.000 0.291 1 V C 0.788 176.873 176.094 -0.016 0.000 1.049 1 V CA -0.044 62.236 62.300 -0.034 0.000 1.038 1 V CB 1.674 33.462 31.823 -0.058 0.000 0.980 1 V HN 0.924 nan 8.190 nan 0.000 0.481 2 D N 3.060 123.457 120.400 -0.004 0.000 2.345 2 D HA 0.253 4.893 4.640 -0.001 0.000 0.247 2 D C 0.989 177.313 176.300 0.040 0.000 1.108 2 D CA 0.239 54.247 54.000 0.013 0.000 0.894 2 D CB 2.070 42.879 40.800 0.014 0.000 1.203 2 D HN 0.579 nan 8.370 nan 0.000 0.430 3 A N 4.324 127.178 122.820 0.056 0.000 1.908 3 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 3 A C 2.344 180.055 177.584 0.211 0.000 1.181 3 A CA 1.154 53.272 52.037 0.134 0.000 0.627 3 A CB -0.488 18.565 19.000 0.089 0.000 0.818 3 A HN 0.733 nan 8.150 nan 0.000 0.445 4 L N -1.277 119.993 121.223 0.078 0.000 2.005 4 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 4 L C 2.869 179.806 176.870 0.111 0.000 1.072 4 L CA 1.677 56.553 54.840 0.059 0.000 0.744 4 L CB -0.694 41.371 42.059 0.010 0.000 0.895 4 L HN 0.427 nan 8.230 nan 0.000 0.433 5 E N -0.648 119.600 120.200 0.079 0.000 2.118 5 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 5 E C 2.066 178.730 176.600 0.107 0.000 0.992 5 E CA 1.283 57.728 56.400 0.076 0.000 0.804 5 E CB -0.443 29.279 29.700 0.037 0.000 0.741 5 E HN 0.356 nan 8.360 nan 0.000 0.458 6 V N -0.118 119.851 119.914 0.093 0.000 2.591 6 V HA -0.151 3.968 4.120 -0.001 0.000 0.249 6 V C 1.966 178.109 176.094 0.081 0.000 1.053 6 V CA 2.216 64.553 62.300 0.062 0.000 1.068 6 V CB -0.462 31.342 31.823 -0.031 0.000 0.689 6 V HN 0.536 nan 8.190 nan 0.000 0.462 7 H N -0.163 118.932 119.070 0.041 0.000 2.353 7 H HA -0.132 4.424 4.556 -0.001 0.000 0.300 7 H C 2.419 177.779 175.328 0.053 0.000 1.090 7 H CA 2.189 58.256 56.048 0.032 0.000 1.327 7 H CB -0.102 29.665 29.762 0.009 0.000 1.383 7 H HN 0.284 nan 8.280 nan 0.000 0.508 8 R N -0.271 120.341 120.500 0.187 0.000 2.073 8 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 8 R C 2.018 178.391 176.300 0.122 0.000 1.134 8 R CA 1.642 57.818 56.100 0.126 0.000 0.952 8 R CB -0.441 29.924 30.300 0.110 0.000 0.850 8 R HN 0.344 nan 8.270 nan 0.000 0.433 9 F N 0.981 120.938 119.950 0.011 0.000 2.134 9 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 9 F C 1.691 177.484 175.800 -0.013 0.000 1.097 9 F CA 1.407 59.405 58.000 -0.004 0.000 1.264 9 F CB -0.075 38.918 39.000 -0.012 0.000 1.001 9 F HN 0.006 nan 8.300 nan 0.000 0.479 10 L N 0.161 121.465 121.223 0.135 0.000 2.291 10 L HA -0.120 4.220 4.340 -0.001 0.000 0.214 10 L C 0.913 177.747 176.870 -0.059 0.000 1.120 10 L CA 0.639 55.485 54.840 0.011 0.000 0.799 10 L CB -0.548 41.526 42.059 0.025 0.000 0.925 10 L HN 0.005 nan 8.230 nan 0.000 0.446 11 K N 1.173 121.557 120.400 -0.027 0.000 3.278 11 K HA -0.169 4.151 4.320 -0.001 0.000 0.270 11 K C 0.300 176.908 176.600 0.012 0.000 0.955 11 K CA 0.821 57.102 56.287 -0.010 0.000 0.723 11 K CB -1.923 30.548 32.500 -0.049 0.000 1.382 11 K HN 0.635 nan 8.250 nan 0.000 0.461 12 G N -0.404 108.415 108.800 0.031 0.000 2.617 12 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.686 12 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.686 12 G C 0.055 174.963 174.900 0.013 0.000 1.214 12 G CA -0.216 44.910 45.100 0.043 0.000 0.796 12 G HN 0.138 nan 8.290 nan 0.000 0.654 13 K N -0.250 120.164 120.400 0.024 0.000 2.358 13 K HA 0.348 4.667 4.320 -0.001 0.000 0.197 13 K C 0.816 177.497 176.600 0.135 0.000 1.025 13 K CA 0.084 56.384 56.287 0.022 0.000 1.104 13 K CB 1.002 33.463 32.500 -0.065 0.000 0.855 13 K HN 0.425 nan 8.250 nan 0.000 0.531 14 I N 2.677 123.322 120.570 0.125 0.000 2.321 14 I HA 0.152 4.322 4.170 -0.001 0.000 0.291 14 I C -0.233 175.953 176.117 0.116 0.000 0.998 14 I CA -0.624 60.767 61.300 0.151 0.000 1.227 14 I CB 0.693 38.804 38.000 0.185 0.000 1.368 14 I HN -0.010 nan 8.210 nan 0.000 0.466 15 R N 3.887 124.446 120.500 0.100 0.000 2.787 15 R HA 0.607 4.947 4.340 -0.001 0.000 0.271 15 R C -0.265 176.064 176.300 0.050 0.000 0.993 15 R CA -0.692 55.446 56.100 0.062 0.000 0.993 15 R CB 1.805 32.133 30.300 0.047 0.000 1.155 15 R HN 0.590 nan 8.270 nan 0.000 0.486 16 T N -2.137 112.429 114.554 0.020 0.000 2.923 16 T HA 0.845 5.195 4.350 -0.001 0.000 0.281 16 T C -0.250 174.448 174.700 -0.005 0.000 0.995 16 T CA -0.834 61.263 62.100 -0.005 0.000 0.985 16 T CB 1.911 70.756 68.868 -0.039 0.000 1.114 16 T HN 0.684 nan 8.240 nan 0.000 0.548 17 A N 0.755 123.568 122.820 -0.011 0.000 2.589 17 A HA 0.666 4.985 4.320 -0.001 0.000 0.296 17 A C -1.090 176.489 177.584 -0.008 0.000 1.062 17 A CA -1.024 51.009 52.037 -0.007 0.000 0.686 17 A CB 1.048 20.049 19.000 0.001 0.000 1.282 17 A HN 0.891 nan 8.150 nan 0.000 0.404 18 L N 1.788 123.007 121.223 -0.007 0.000 2.357 18 L HA 0.420 4.759 4.340 -0.001 0.000 0.273 18 L C -1.208 175.665 176.870 0.005 0.000 1.080 18 L CA -1.715 53.122 54.840 -0.005 0.000 0.803 18 L CB 1.011 43.065 42.059 -0.009 0.000 1.174 18 L HN 0.625 nan 8.230 nan 0.000 0.443 19 P HA -0.059 nan 4.420 nan 0.000 0.219 19 P C -0.149 177.159 177.300 0.014 0.000 1.150 19 P CA 0.676 63.787 63.100 0.019 0.000 0.814 19 P CB 0.063 31.779 31.700 0.027 0.000 0.787 20 V N -3.643 116.277 119.914 0.009 0.000 3.046 20 V HA 0.437 4.557 4.120 -0.001 0.000 0.316 20 V C 1.072 177.168 176.094 0.002 0.000 1.104 20 V CA -0.824 61.480 62.300 0.007 0.000 1.006 20 V CB 2.231 34.059 31.823 0.007 0.000 1.058 20 V HN -0.195 nan 8.190 nan 0.000 0.440 21 E N 0.650 120.852 120.200 0.002 0.000 2.052 21 E HA 0.197 4.546 4.350 -0.001 0.000 0.192 21 E C 0.892 177.491 176.600 -0.002 0.000 0.958 21 E CA -0.028 56.372 56.400 -0.001 0.000 0.835 21 E CB 0.230 29.930 29.700 0.000 0.000 0.811 21 E HN 0.681 nan 8.360 nan 0.000 0.462 22 K N 0.955 121.354 120.400 -0.001 0.000 2.326 22 K HA 0.175 4.494 4.320 -0.001 0.000 0.275 22 K C -1.287 175.312 176.600 -0.002 0.000 1.018 22 K CA -0.097 56.189 56.287 -0.002 0.000 0.962 22 K CB 1.138 33.638 32.500 -0.000 0.000 0.953 22 K HN -0.035 nan 8.250 nan 0.000 0.475 23 V N 5.114 125.026 119.914 -0.004 0.000 2.409 23 V HA 0.167 4.287 4.120 -0.001 0.000 0.290 23 V C -0.702 175.390 176.094 -0.002 0.000 1.017 23 V CA -0.804 61.494 62.300 -0.004 0.000 0.841 23 V CB 1.374 33.190 31.823 -0.011 0.000 1.003 23 V HN 0.927 nan 8.190 nan 0.000 0.426 24 D N 3.529 123.930 120.400 0.002 0.000 2.714 24 D HA 0.437 5.076 4.640 -0.001 0.000 0.278 24 D C 0.947 177.252 176.300 0.008 0.000 1.102 24 D CA -1.010 52.992 54.000 0.003 0.000 1.108 24 D CB 1.056 41.858 40.800 0.003 0.000 1.444 24 D HN -0.002 nan 8.370 nan 0.000 0.568 25 R N 0.251 120.756 120.500 0.008 0.000 2.112 25 R HA -0.214 4.126 4.340 -0.001 0.000 0.242 25 R C 1.888 178.196 176.300 0.013 0.000 1.137 25 R CA 2.512 58.619 56.100 0.012 0.000 0.944 25 R CB -0.747 29.557 30.300 0.008 0.000 0.857 25 R HN 0.758 nan 8.270 nan 0.000 0.435 26 E N -1.334 118.872 120.200 0.009 0.000 2.058 26 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 26 E C 1.559 178.167 176.600 0.013 0.000 0.997 26 E CA 2.115 58.521 56.400 0.008 0.000 0.801 26 E CB -0.199 29.505 29.700 0.006 0.000 0.746 26 E HN 0.400 nan 8.360 nan 0.000 0.450 27 T N 1.568 116.130 114.554 0.014 0.000 2.684 27 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 27 T C 1.823 176.540 174.700 0.029 0.000 1.036 27 T CA 1.371 63.481 62.100 0.017 0.000 1.148 27 T CB -0.202 68.674 68.868 0.013 0.000 0.863 27 T HN 0.172 nan 8.240 nan 0.000 0.436 28 L N 1.586 122.830 121.223 0.036 0.000 2.083 28 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 28 L C 2.954 179.869 176.870 0.075 0.000 1.083 28 L CA 1.691 56.572 54.840 0.068 0.000 0.752 28 L CB -1.035 41.065 42.059 0.067 0.000 0.899 28 L HN 0.435 nan 8.230 nan 0.000 0.433 29 S N -0.098 115.626 115.700 0.039 0.000 2.419 29 S HA -0.128 4.341 4.470 -0.001 0.000 0.233 29 S C 1.863 176.467 174.600 0.006 0.000 1.016 29 S CA 0.859 59.069 58.200 0.017 0.000 0.974 29 S CB -0.401 62.802 63.200 0.005 0.000 0.786 29 S HN 0.379 nan 8.310 nan 0.000 0.492 30 L N -0.039 121.192 121.223 0.014 0.000 2.168 30 L HA 0.281 4.621 4.340 -0.001 0.000 0.203 30 L C 2.276 179.155 176.870 0.014 0.000 1.078 30 L CA 0.729 55.572 54.840 0.005 0.000 0.780 30 L CB -0.246 41.817 42.059 0.007 0.000 0.939 30 L HN 0.275 nan 8.230 nan 0.000 0.451 31 L N -2.441 118.809 121.223 0.045 0.000 2.554 31 L HA 0.089 4.428 4.340 -0.001 0.000 0.225 31 L C 0.732 177.689 176.870 0.144 0.000 1.104 31 L CA 0.077 54.958 54.840 0.068 0.000 0.866 31 L CB 0.152 42.247 42.059 0.060 0.000 1.047 31 L HN 0.200 nan 8.230 nan 0.000 0.468 32 Y N 0.288 120.573 120.300 -0.026 0.000 3.323 32 Y HA 0.285 4.834 4.550 -0.001 0.000 0.285 32 Y C 0.508 176.391 175.900 -0.029 0.000 1.897 32 Y CA -1.226 56.857 58.100 -0.028 0.000 0.959 32 Y CB 0.486 38.932 38.460 -0.024 0.000 1.453 32 Y HN -0.093 nan 8.280 nan 0.000 0.602 33 T N 1.460 115.814 114.554 -0.334 0.000 2.907 33 T HA 0.278 4.628 4.350 -0.001 0.000 0.298 33 T C -2.163 172.486 174.700 -0.085 0.000 1.017 33 T CA -1.243 60.695 62.100 -0.269 0.000 1.118 33 T CB 1.287 69.963 68.868 -0.319 0.000 0.948 33 T HN 0.464 nan 8.240 nan 0.000 0.531 34 P HA 0.188 nan 4.420 nan 0.000 0.252 34 P C 1.714 178.950 177.300 -0.107 0.000 1.218 34 P CA 0.180 63.214 63.100 -0.109 0.000 0.807 34 P CB -0.244 31.412 31.700 -0.074 0.000 1.072 35 G N 0.972 109.723 108.800 -0.081 0.000 2.450 35 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.220 35 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.220 35 G C 1.555 176.394 174.900 -0.101 0.000 1.130 35 G CA 0.585 45.639 45.100 -0.077 0.000 0.760 35 G HN 0.271 nan 8.290 nan 0.000 0.557 36 V N 1.090 120.935 119.914 -0.115 0.000 2.913 36 V HA 0.051 4.171 4.120 -0.001 0.000 0.260 36 V C 3.041 179.052 176.094 -0.138 0.000 1.098 36 V CA 1.907 64.134 62.300 -0.121 0.000 1.121 36 V CB -0.444 31.307 31.823 -0.120 0.000 0.714 36 V HN 0.449 nan 8.190 nan 0.000 0.487 37 A N -0.421 122.313 122.820 -0.144 0.000 1.933 37 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 37 A C 1.947 179.466 177.584 -0.109 0.000 1.175 37 A CA 1.860 53.823 52.037 -0.123 0.000 0.628 37 A CB -0.570 18.361 19.000 -0.114 0.000 0.814 37 A HN 0.602 nan 8.150 nan 0.000 0.444 38 D N -0.073 120.257 120.400 -0.116 0.000 2.149 38 D HA -0.120 4.520 4.640 -0.001 0.000 0.198 38 D C 2.040 178.236 176.300 -0.174 0.000 0.990 38 D CA 1.668 55.593 54.000 -0.126 0.000 0.839 38 D CB -0.346 40.375 40.800 -0.131 0.000 0.948 38 D HN 0.300 nan 8.370 nan 0.000 0.460 39 V N 1.320 121.105 119.914 -0.214 0.000 2.453 39 V HA -0.122 3.998 4.120 -0.001 0.000 0.247 39 V C 2.556 178.560 176.094 -0.150 0.000 1.048 39 V CA 1.395 63.520 62.300 -0.292 0.000 1.049 39 V CB -0.779 30.880 31.823 -0.273 0.000 0.672 39 V HN 0.136 nan 8.190 nan 0.000 0.457 40 A N 0.454 123.212 122.820 -0.105 0.000 1.858 40 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 40 A C 2.419 179.975 177.584 -0.046 0.000 1.190 40 A CA 1.934 53.933 52.037 -0.063 0.000 0.617 40 A CB -0.561 18.399 19.000 -0.067 0.000 0.827 40 A HN 0.452 nan 8.150 nan 0.000 0.443 41 R N -0.676 119.790 120.500 -0.056 0.000 2.096 41 R HA -0.202 4.137 4.340 -0.001 0.000 0.240 41 R C 2.499 178.789 176.300 -0.017 0.000 1.139 41 R CA 1.480 57.558 56.100 -0.036 0.000 0.952 41 R CB -0.607 29.667 30.300 -0.043 0.000 0.854 41 R HN 0.542 nan 8.270 nan 0.000 0.436 42 A N 0.457 123.260 122.820 -0.028 0.000 1.908 42 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 42 A C 2.440 180.070 177.584 0.078 0.000 1.181 42 A CA 1.655 53.708 52.037 0.027 0.000 0.627 42 A CB -0.744 18.262 19.000 0.010 0.000 0.818 42 A HN 0.489 nan 8.150 nan 0.000 0.445 43 C N -1.336 118.004 119.300 0.066 0.000 2.467 43 C HA 0.230 4.689 4.460 -0.001 0.000 0.279 43 C C 3.274 178.292 174.990 0.047 0.000 1.347 43 C CA 0.356 59.422 59.018 0.081 0.000 1.748 43 C CB -1.211 26.570 27.740 0.068 0.000 1.977 43 C HN 0.707 nan 8.230 nan 0.000 0.501 44 A N 1.110 123.945 122.820 0.025 0.000 1.877 44 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 44 A C 1.955 179.554 177.584 0.025 0.000 1.186 44 A CA 1.671 53.718 52.037 0.017 0.000 0.620 44 A CB -0.586 18.416 19.000 0.004 0.000 0.822 44 A HN 0.674 nan 8.150 nan 0.000 0.443 45 E N -0.975 119.241 120.200 0.027 0.000 2.204 45 E HA -0.112 4.238 4.350 -0.001 0.000 0.195 45 E C -0.254 176.370 176.600 0.041 0.000 0.990 45 E CA 1.054 57.471 56.400 0.029 0.000 0.821 45 E CB 0.101 29.817 29.700 0.026 0.000 0.750 45 E HN 0.517 nan 8.360 nan 0.000 0.477 46 D N -1.516 118.917 120.400 0.056 0.000 2.337 46 D HA 0.107 4.747 4.640 -0.001 0.000 0.238 46 D C -2.301 174.047 176.300 0.081 0.000 1.331 46 D CA -2.046 51.994 54.000 0.065 0.000 0.967 46 D CB 1.083 41.925 40.800 0.069 0.000 1.382 46 D HN -0.286 nan 8.370 nan 0.000 0.549 47 P HA -0.152 nan 4.420 nan 0.000 0.217 47 P C 1.154 178.523 177.300 0.116 0.000 1.148 47 P CA 0.820 63.965 63.100 0.075 0.000 0.828 47 P CB 0.450 32.190 31.700 0.066 0.000 0.783 48 E N 0.040 120.329 120.200 0.147 0.000 2.209 48 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 48 E C 1.586 178.321 176.600 0.225 0.000 0.993 48 E CA 1.078 57.619 56.400 0.235 0.000 0.819 48 E CB -0.473 29.312 29.700 0.142 0.000 0.745 48 E HN 0.406 nan 8.360 nan 0.000 0.477 49 K N 0.065 120.544 120.400 0.132 0.000 2.439 49 K HA -0.050 4.270 4.320 -0.001 0.000 0.197 49 K C 1.989 178.642 176.600 0.088 0.000 1.041 49 K CA 1.191 57.528 56.287 0.082 0.000 0.970 49 K CB -0.120 32.481 32.500 0.169 0.000 0.773 49 K HN 0.209 nan 8.250 nan 0.000 0.479 50 T N -1.371 113.227 114.554 0.074 0.000 2.849 50 T HA -0.200 4.149 4.350 -0.001 0.000 0.270 50 T C 1.602 176.273 174.700 -0.047 0.000 1.066 50 T CA 1.039 63.133 62.100 -0.010 0.000 1.130 50 T CB -0.450 68.337 68.868 -0.135 0.000 0.864 50 T HN 0.187 nan 8.240 nan 0.000 0.481 51 Y N 0.813 121.152 120.300 0.065 0.000 2.497 51 Y HA 0.154 4.704 4.550 -0.001 0.000 0.292 51 Y C 2.514 178.402 175.900 -0.020 0.000 1.137 51 Y CA 0.128 58.287 58.100 0.098 0.000 1.285 51 Y CB -0.182 38.324 38.460 0.078 0.000 0.991 51 Y HN 0.143 nan 8.280 nan 0.000 0.556 52 V N -2.580 117.306 119.914 -0.046 0.000 2.795 52 V HA -0.132 3.988 4.120 -0.001 0.000 0.243 52 V C 0.835 176.758 176.094 -0.284 0.000 1.069 52 V CA 1.146 63.260 62.300 -0.311 0.000 1.089 52 V CB -0.250 31.190 31.823 -0.638 0.000 0.756 52 V HN 0.237 nan 8.190 nan 0.000 0.471 53 Y N 0.613 120.941 120.300 0.047 0.000 2.442 53 Y HA 0.293 4.843 4.550 -0.001 0.000 0.250 53 Y C 1.355 177.286 175.900 0.052 0.000 1.113 53 Y CA 0.011 58.132 58.100 0.035 0.000 1.273 53 Y CB -0.046 38.425 38.460 0.019 0.000 1.138 53 Y HN 0.378 nan 8.280 nan 0.000 0.522 54 T N -4.243 110.430 114.554 0.199 0.000 2.883 54 T HA 0.335 4.685 4.350 -0.001 0.000 0.284 54 T C 0.896 175.735 174.700 0.232 0.000 1.041 54 T CA -0.477 61.710 62.100 0.146 0.000 1.007 54 T CB 1.478 70.373 68.868 0.046 0.000 1.220 54 T HN -0.119 nan 8.240 nan 0.000 0.552 55 S N -0.642 115.125 115.700 0.111 0.000 2.603 55 S HA 0.092 4.562 4.470 -0.001 0.000 0.220 55 S C 1.771 176.258 174.600 -0.188 0.000 0.967 55 S CA -0.140 58.070 58.200 0.016 0.000 0.920 55 S CB -0.471 62.679 63.200 -0.083 0.000 0.773 55 S HN 0.729 nan 8.310 nan 0.000 0.529 56 R N 1.791 122.235 120.500 -0.094 0.000 2.139 56 R HA -0.139 4.200 4.340 -0.001 0.000 0.243 56 R C 2.154 178.383 176.300 -0.119 0.000 1.145 56 R CA 1.914 57.897 56.100 -0.195 0.000 0.976 56 R CB -0.307 29.788 30.300 -0.341 0.000 0.866 56 R HN 0.776 nan 8.270 nan 0.000 0.449 57 W N -0.498 120.813 121.300 0.019 0.000 2.538 57 W HA -0.050 4.610 4.660 -0.001 0.000 0.254 57 W C 0.181 176.795 176.519 0.159 0.000 1.249 57 W CA 0.707 58.201 57.345 0.248 0.000 1.253 57 W CB -0.444 29.160 29.460 0.241 0.000 1.130 57 W HN 0.175 nan 8.180 nan 0.000 0.618 58 N N 0.687 118.881 118.700 -0.843 0.000 2.217 58 N HA 0.010 4.749 4.740 -0.001 0.000 0.239 58 N C -0.766 174.454 175.510 -0.483 0.000 1.330 58 N CA 0.346 52.856 53.050 -0.899 0.000 0.838 58 N CB 0.246 37.559 38.487 -1.958 0.000 1.287 58 N HN -0.000 nan 8.380 nan 0.000 0.498 59 T N -1.711 112.676 114.554 -0.278 0.000 2.855 59 T HA 0.734 5.084 4.350 -0.001 0.000 0.281 59 T C -0.415 174.314 174.700 0.049 0.000 1.007 59 T CA -0.636 61.408 62.100 -0.093 0.000 1.009 59 T CB 1.915 70.761 68.868 -0.037 0.000 0.983 59 T HN -0.175 nan 8.240 nan 0.000 0.455 60 V N 1.787 121.694 119.914 -0.011 0.000 2.638 60 V HA 0.749 4.869 4.120 -0.001 0.000 0.306 60 V C 0.124 176.037 176.094 -0.301 0.000 1.052 60 V CA -1.144 61.040 62.300 -0.194 0.000 0.885 60 V CB 1.790 33.309 31.823 -0.507 0.000 0.999 60 V HN 1.316 nan 8.190 nan 0.000 0.424 61 A N 4.136 126.544 122.820 -0.687 0.000 2.301 61 A HA 0.722 5.041 4.320 -0.001 0.000 0.298 61 A C -0.445 176.884 177.584 -0.426 0.000 1.185 61 A CA -0.375 51.164 52.037 -0.829 0.000 0.830 61 A CB 0.969 19.047 19.000 -1.537 0.000 1.112 61 A HN 0.730 nan 8.150 nan 0.000 0.508 62 V N 4.593 124.334 119.914 -0.288 0.000 2.288 62 V HA 0.227 4.347 4.120 -0.001 0.000 0.266 62 V C -0.216 175.769 176.094 -0.182 0.000 1.048 62 V CA -0.235 61.962 62.300 -0.172 0.000 0.842 62 V CB 0.736 32.505 31.823 -0.091 0.000 1.064 62 V HN 0.597 nan 8.190 nan 0.000 0.472 63 V N 4.320 124.132 119.914 -0.170 0.000 2.394 63 V HA 0.662 4.782 4.120 -0.001 0.000 0.282 63 V C 0.183 176.184 176.094 -0.155 0.000 1.031 63 V CA 0.015 62.211 62.300 -0.172 0.000 0.881 63 V CB 1.623 33.340 31.823 -0.175 0.000 0.982 63 V HN 0.792 nan 8.190 nan 0.000 0.451 64 S N 1.937 117.548 115.700 -0.149 0.000 2.564 64 S HA 0.451 4.920 4.470 -0.001 0.000 0.274 64 S C -0.032 174.484 174.600 -0.139 0.000 1.124 64 S CA -0.459 57.656 58.200 -0.142 0.000 0.869 64 S CB 1.987 65.116 63.200 -0.118 0.000 1.105 64 S HN 0.920 nan 8.310 nan 0.000 0.472 65 D N 1.385 121.705 120.400 -0.132 0.000 2.369 65 D HA 0.209 4.848 4.640 -0.001 0.000 0.211 65 D C 1.199 177.434 176.300 -0.108 0.000 1.077 65 D CA 0.672 54.599 54.000 -0.122 0.000 0.842 65 D CB -0.311 40.423 40.800 -0.110 0.000 0.947 65 D HN 1.153 nan 8.370 nan 0.000 0.509 66 G N 0.919 109.660 108.800 -0.099 0.000 2.160 66 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.251 66 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.251 66 G C 0.977 175.840 174.900 -0.060 0.000 1.008 66 G CA 0.841 45.897 45.100 -0.073 0.000 0.724 66 G HN 0.641 nan 8.290 nan 0.000 0.514 67 S N -1.726 113.931 115.700 -0.072 0.000 2.562 67 S HA 0.594 5.063 4.470 -0.001 0.000 0.221 67 S C 1.121 175.687 174.600 -0.056 0.000 0.975 67 S CA 1.086 59.248 58.200 -0.064 0.000 0.918 67 S CB 0.622 63.775 63.200 -0.078 0.000 0.772 67 S HN 1.989 nan 8.310 nan 0.000 0.531 68 A N 1.000 123.789 122.820 -0.053 0.000 3.307 68 A HA 0.586 4.906 4.320 -0.001 0.000 0.289 68 A C -0.605 176.963 177.584 -0.026 0.000 1.138 68 A CA -0.519 51.495 52.037 -0.038 0.000 0.860 68 A CB 0.539 19.511 19.000 -0.046 0.000 1.318 68 A HN 0.214 nan 8.150 nan 0.000 0.551 69 V N 3.809 123.710 119.914 -0.022 0.000 2.408 69 V HA 0.349 4.468 4.120 -0.001 0.000 0.267 69 V C 1.285 177.375 176.094 -0.007 0.000 1.047 69 V CA 0.201 62.491 62.300 -0.016 0.000 0.937 69 V CB -0.129 31.683 31.823 -0.018 0.000 0.999 69 V HN 0.917 nan 8.190 nan 0.000 0.472 70 L N 4.201 125.422 121.223 -0.002 0.000 5.840 70 L HA -0.302 4.037 4.340 -0.001 0.000 0.053 70 L C 1.847 178.721 176.870 0.007 0.000 2.327 70 L CA 1.541 56.384 54.840 0.006 0.000 1.715 70 L CB -1.471 40.594 42.059 0.010 0.000 2.706 70 L HN 0.745 nan 8.230 nan 0.000 0.957 71 G N -0.913 107.894 108.800 0.012 0.000 3.141 71 G HA2 0.393 4.353 3.960 -0.001 0.000 0.218 71 G HA3 0.393 4.353 3.960 -0.001 0.000 0.218 71 G C 1.011 175.918 174.900 0.011 0.000 1.170 71 G CA 0.301 45.410 45.100 0.015 0.000 0.769 71 G HN 0.324 nan 8.290 nan 0.000 0.546 72 L N -0.333 120.893 121.223 0.006 0.000 2.529 72 L HA 0.335 4.675 4.340 -0.001 0.000 0.223 72 L C 1.696 178.567 176.870 0.001 0.000 1.113 72 L CA 0.472 55.315 54.840 0.004 0.000 0.861 72 L CB -0.147 41.913 42.059 0.000 0.000 1.012 72 L HN 0.353 nan 8.230 nan 0.000 0.461 73 G N 0.838 109.636 108.800 -0.002 0.000 2.484 73 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.225 73 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.225 73 G C -0.224 174.669 174.900 -0.013 0.000 1.250 73 G CA -0.162 44.934 45.100 -0.006 0.000 0.926 73 G HN 0.198 nan 8.290 nan 0.000 0.581 74 N N 1.913 120.605 118.700 -0.013 0.000 2.968 74 N HA 0.299 5.039 4.740 -0.001 0.000 0.271 74 N C 1.641 177.146 175.510 -0.009 0.000 1.174 74 N CA 0.244 53.283 53.050 -0.018 0.000 1.096 74 N CB -0.560 37.915 38.487 -0.019 0.000 1.403 74 N HN 0.835 nan 8.380 nan 0.000 0.522 75 I N -1.247 119.319 120.570 -0.008 0.000 3.603 75 I HA 0.392 4.562 4.170 -0.001 0.000 0.297 75 I C 0.845 176.970 176.117 0.014 0.000 1.269 75 I CA -0.037 61.265 61.300 0.005 0.000 1.361 75 I CB -0.268 37.735 38.000 0.006 0.000 1.063 75 I HN 0.294 nan 8.210 nan 0.000 0.448 76 G N 2.339 111.135 108.800 -0.006 0.000 2.661 76 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.685 76 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.685 76 G C -2.273 172.598 174.900 -0.049 0.000 1.298 76 G CA -0.204 44.887 45.100 -0.015 0.000 0.855 76 G HN 0.076 nan 8.290 nan 0.000 0.560 77 P HA -0.078 nan 4.420 nan 0.000 0.219 77 P C 1.298 178.450 177.300 -0.247 0.000 1.150 77 P CA 1.740 64.692 63.100 -0.245 0.000 0.814 77 P CB -0.013 31.453 31.700 -0.391 0.000 0.787 78 Y N 0.782 121.063 120.300 -0.031 0.000 2.220 78 Y HA 0.026 4.575 4.550 -0.001 0.000 0.291 78 Y C 2.987 178.868 175.900 -0.031 0.000 1.129 78 Y CA 1.665 59.748 58.100 -0.028 0.000 1.161 78 Y CB -1.673 36.774 38.460 -0.022 0.000 0.997 78 Y HN -0.032 nan 8.280 nan 0.000 0.522 79 G N -0.428 108.445 108.800 0.122 0.000 2.422 79 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.218 79 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.218 79 G C 1.878 176.784 174.900 0.010 0.000 1.146 79 G CA 0.927 46.056 45.100 0.047 0.000 0.769 79 G HN 0.461 nan 8.290 nan 0.000 0.547 80 A N 0.275 123.087 122.820 -0.013 0.000 2.015 80 A HA 0.140 4.459 4.320 -0.001 0.000 0.219 80 A C 2.278 179.838 177.584 -0.039 0.000 1.163 80 A CA 1.445 53.460 52.037 -0.038 0.000 0.646 80 A CB -0.315 18.645 19.000 -0.068 0.000 0.806 80 A HN 0.401 nan 8.150 nan 0.000 0.448 81 L N 0.994 122.197 121.223 -0.034 0.000 1.971 81 L HA -0.103 4.237 4.340 -0.001 0.000 0.215 81 L C -0.522 176.343 176.870 -0.009 0.000 1.072 81 L CA 2.851 57.669 54.840 -0.036 0.000 0.758 81 L CB -1.198 40.858 42.059 -0.004 0.000 0.889 81 L HN 0.243 nan 8.230 nan 0.000 0.433 82 P HA -0.079 nan 4.420 nan 0.000 0.220 82 P C 0.944 178.269 177.300 0.042 0.000 1.148 82 P CA 0.823 63.943 63.100 0.034 0.000 0.803 82 P CB -0.109 31.579 31.700 -0.020 0.000 0.782 86 G N 2.018 110.894 108.800 0.126 0.000 2.446 86 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.217 86 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.217 86 G C 1.542 176.593 174.900 0.252 0.000 1.168 86 G CA 1.605 46.805 45.100 0.165 0.000 0.771 86 G HN 0.010 nan 8.290 nan 0.000 0.551 87 K N 0.524 121.027 120.400 0.173 0.000 2.103 87 K HA 0.053 4.372 4.320 -0.001 0.000 0.207 87 K C 2.803 179.582 176.600 0.298 0.000 1.048 87 K CA 1.347 57.727 56.287 0.155 0.000 0.930 87 K CB -0.374 32.131 32.500 0.009 0.000 0.716 87 K HN 0.239 nan 8.250 nan 0.000 0.444 88 A N 0.077 123.072 122.820 0.292 0.000 1.902 88 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 88 A C 2.072 179.862 177.584 0.343 0.000 1.181 88 A CA 1.503 53.740 52.037 0.333 0.000 0.623 88 A CB -0.857 18.263 19.000 0.200 0.000 0.818 88 A HN 0.481 nan 8.150 nan 0.000 0.443 89 F N 0.782 120.830 119.950 0.163 0.000 2.091 89 F HA -0.209 4.317 4.527 -0.001 0.000 0.299 89 F C 1.887 177.773 175.800 0.143 0.000 1.103 89 F CA 2.010 60.083 58.000 0.120 0.000 1.228 89 F CB -0.284 38.766 39.000 0.084 0.000 0.984 89 F HN 0.155 nan 8.300 nan 0.000 0.477 90 L N -1.087 120.336 121.223 0.333 0.000 2.046 90 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 90 L C 2.449 179.463 176.870 0.241 0.000 1.077 90 L CA 1.194 56.220 54.840 0.310 0.000 0.747 90 L CB -0.911 41.443 42.059 0.493 0.000 0.896 90 L HN 0.123 nan 8.230 nan 0.000 0.432 91 F N 0.723 120.837 119.950 0.273 0.000 2.126 91 F HA -0.268 4.259 4.527 -0.001 0.000 0.299 91 F C 2.646 178.457 175.800 0.019 0.000 1.096 91 F CA 1.784 59.905 58.000 0.203 0.000 1.255 91 F CB -0.320 38.771 39.000 0.152 0.000 0.997 91 F HN -0.053 nan 8.300 nan 0.000 0.479 92 K N 0.304 120.782 120.400 0.131 0.000 2.062 92 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 92 K C 2.075 178.550 176.600 -0.208 0.000 1.051 92 K CA 1.280 57.540 56.287 -0.045 0.000 0.941 92 K CB -0.558 31.895 32.500 -0.078 0.000 0.719 92 K HN 0.114 nan 8.250 nan 0.000 0.440 93 A N -0.654 121.919 122.820 -0.412 0.000 1.898 93 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 93 A C 1.713 178.884 177.584 -0.688 0.000 1.181 93 A CA 1.335 52.956 52.037 -0.695 0.000 0.620 93 A CB -0.525 17.805 19.000 -1.117 0.000 0.819 93 A HN 0.339 nan 8.150 nan 0.000 0.442 94 F N -2.015 117.766 119.950 -0.282 0.000 2.731 94 F HA 0.453 4.980 4.527 -0.001 0.000 0.298 94 F C 1.910 177.511 175.800 -0.331 0.000 1.106 94 F CA 0.410 58.149 58.000 -0.435 0.000 1.329 94 F CB 0.496 39.051 39.000 -0.742 0.000 1.100 94 F HN 0.246 nan 8.300 nan 0.000 0.592 95 A N -1.256 121.547 122.820 -0.029 0.000 2.653 95 A HA 0.286 4.605 4.320 -0.001 0.000 0.248 95 A C 0.603 178.167 177.584 -0.033 0.000 1.211 95 A CA 0.458 52.488 52.037 -0.012 0.000 0.991 95 A CB -0.032 19.032 19.000 0.107 0.000 1.252 95 A HN 0.121 nan 8.150 nan 0.000 0.593 96 D N -0.794 119.577 120.400 -0.049 0.000 2.945 96 D HA -0.158 4.482 4.640 -0.001 0.000 0.225 96 D C -0.315 175.952 176.300 -0.054 0.000 1.158 96 D CA 0.840 54.805 54.000 -0.057 0.000 0.805 96 D CB -1.650 39.118 40.800 -0.053 0.000 1.098 96 D HN 0.529 nan 8.370 nan 0.000 0.426 97 I N 0.745 121.311 120.570 -0.006 0.000 2.396 97 I HA 0.135 4.305 4.170 -0.001 0.000 0.292 97 I C 0.445 176.521 176.117 -0.069 0.000 0.999 97 I CA -0.512 60.749 61.300 -0.064 0.000 1.310 97 I CB 0.923 38.913 38.000 -0.016 0.000 1.404 97 I HN -0.067 nan 8.210 nan 0.000 0.496 98 D N 7.180 127.496 120.400 -0.141 0.000 2.453 98 D HA 0.330 4.970 4.640 -0.001 0.000 0.223 98 D C -0.090 176.179 176.300 -0.052 0.000 1.183 98 D CA 0.088 54.039 54.000 -0.080 0.000 0.933 98 D CB 1.072 41.803 40.800 -0.115 0.000 1.038 98 D HN 0.482 nan 8.370 nan 0.000 0.513 99 A N 2.323 125.138 122.820 -0.010 0.000 2.312 99 A HA 0.679 4.999 4.320 -0.001 0.000 0.328 99 A C -0.940 176.742 177.584 0.163 0.000 1.158 99 A CA -0.615 51.397 52.037 -0.041 0.000 0.821 99 A CB 1.028 19.926 19.000 -0.169 0.000 1.170 99 A HN 0.392 nan 8.150 nan 0.000 0.490 100 F N 2.163 122.102 119.950 -0.018 0.000 2.574 100 F HA 0.619 5.146 4.527 -0.001 0.000 0.313 100 F C -2.835 172.966 175.800 0.002 0.000 1.130 100 F CA -2.486 55.536 58.000 0.038 0.000 0.936 100 F CB 2.486 41.551 39.000 0.110 0.000 1.219 100 F HN 0.283 nan 8.300 nan 0.000 0.445 101 P HA 0.261 nan 4.420 nan 0.000 0.276 101 P C -0.797 176.117 177.300 -0.644 0.000 1.243 101 P CA 0.000 62.726 63.100 -0.623 0.000 0.768 101 P CB 0.524 31.919 31.700 -0.508 0.000 0.856 102 I N 4.051 124.423 120.570 -0.330 0.000 2.502 102 I HA 0.162 4.331 4.170 -0.001 0.000 0.276 102 I C -0.469 175.544 176.117 -0.173 0.000 1.057 102 I CA -0.568 60.614 61.300 -0.196 0.000 1.163 102 I CB 0.431 38.359 38.000 -0.120 0.000 1.288 102 I HN 0.242 nan 8.210 nan 0.000 0.479 103 C N 6.872 126.065 119.300 -0.178 0.000 2.265 103 C HA 0.528 4.987 4.460 -0.001 0.000 0.332 103 C C 0.641 175.524 174.990 -0.178 0.000 1.248 103 C CA -0.580 58.331 59.018 -0.178 0.000 1.727 103 C CB 0.245 27.867 27.740 -0.197 0.000 2.348 103 C HN 0.488 nan 8.230 nan 0.000 0.519 104 L N 3.644 124.771 121.223 -0.159 0.000 2.309 104 L HA 0.374 4.714 4.340 -0.001 0.000 0.282 104 L C 0.999 177.776 176.870 -0.155 0.000 1.036 104 L CA 0.068 54.828 54.840 -0.134 0.000 0.806 104 L CB 1.665 43.663 42.059 -0.103 0.000 1.220 104 L HN 0.771 nan 8.230 nan 0.000 0.429 105 S N 0.141 115.756 115.700 -0.142 0.000 2.667 105 S HA 0.197 4.666 4.470 -0.001 0.000 0.251 105 S C -0.099 174.458 174.600 -0.070 0.000 1.075 105 S CA -0.454 57.672 58.200 -0.123 0.000 1.130 105 S CB -0.367 62.767 63.200 -0.109 0.000 0.795 105 S HN 0.616 nan 8.310 nan 0.000 0.462 106 E N 0.928 121.085 120.200 -0.071 0.000 2.275 106 E HA 0.550 4.900 4.350 -0.001 0.000 0.270 106 E C 0.140 176.704 176.600 -0.060 0.000 0.882 106 E CA -0.443 55.926 56.400 -0.052 0.000 0.758 106 E CB 1.848 31.522 29.700 -0.044 0.000 1.195 106 E HN 0.143 nan 8.360 nan 0.000 0.419 107 S N 2.408 118.078 115.700 -0.051 0.000 2.733 107 S HA 0.265 4.734 4.470 -0.001 0.000 0.247 107 S C -0.047 174.523 174.600 -0.050 0.000 1.043 107 S CA -0.451 57.715 58.200 -0.058 0.000 1.066 107 S CB -0.117 63.049 63.200 -0.056 0.000 1.045 107 S HN 0.453 nan 8.310 nan 0.000 0.586 108 E N 2.542 122.719 120.200 -0.038 0.000 2.376 108 E HA 0.047 4.396 4.350 -0.001 0.000 0.266 108 E C 1.129 177.706 176.600 -0.037 0.000 1.009 108 E CA 0.214 56.595 56.400 -0.032 0.000 0.902 108 E CB 0.676 30.363 29.700 -0.022 0.000 0.972 108 E HN 0.661 nan 8.360 nan 0.000 0.439 109 E N 3.703 123.881 120.200 -0.037 0.000 2.077 109 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 109 E C 0.983 177.564 176.600 -0.032 0.000 0.989 109 E CA 0.934 57.308 56.400 -0.043 0.000 0.800 109 E CB 0.050 29.727 29.700 -0.038 0.000 0.746 109 E HN 0.412 nan 8.360 nan 0.000 0.452 110 E N 1.281 121.469 120.200 -0.019 0.000 2.150 110 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 110 E C 1.919 178.510 176.600 -0.014 0.000 0.985 110 E CA 0.964 57.357 56.400 -0.012 0.000 0.814 110 E CB -0.046 29.651 29.700 -0.005 0.000 0.752 110 E HN 0.393 nan 8.360 nan 0.000 0.466 111 K N 0.311 120.700 120.400 -0.018 0.000 2.062 111 K HA 0.002 4.322 4.320 -0.001 0.000 0.205 111 K C 2.337 178.922 176.600 -0.026 0.000 1.051 111 K CA 0.674 56.950 56.287 -0.018 0.000 0.941 111 K CB -0.103 32.386 32.500 -0.019 0.000 0.719 111 K HN 0.062 nan 8.250 nan 0.000 0.440 112 I N 1.274 121.821 120.570 -0.038 0.000 2.163 112 I HA -0.328 3.842 4.170 -0.001 0.000 0.243 112 I C 2.259 178.351 176.117 -0.042 0.000 1.085 112 I CA 1.419 62.688 61.300 -0.051 0.000 1.347 112 I CB -0.305 37.651 38.000 -0.073 0.000 1.044 112 I HN 0.129 nan 8.210 nan 0.000 0.408 113 I N 0.521 121.069 120.570 -0.035 0.000 2.163 113 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 113 I C 2.649 178.760 176.117 -0.011 0.000 1.085 113 I CA 1.986 63.272 61.300 -0.024 0.000 1.347 113 I CB -0.364 37.627 38.000 -0.015 0.000 1.044 113 I HN 0.320 nan 8.210 nan 0.000 0.408 114 S N 0.520 116.216 115.700 -0.007 0.000 2.428 114 S HA -0.018 4.452 4.470 -0.001 0.000 0.230 114 S C 1.933 176.535 174.600 0.004 0.000 1.014 114 S CA 0.570 58.771 58.200 0.002 0.000 0.957 114 S CB -0.626 62.575 63.200 0.003 0.000 0.784 114 S HN 0.368 nan 8.310 nan 0.000 0.499 115 I N 1.550 122.118 120.570 -0.003 0.000 2.202 115 I HA -0.132 4.038 4.170 -0.001 0.000 0.242 115 I C 2.389 178.512 176.117 0.010 0.000 1.091 115 I CA 1.003 62.304 61.300 0.002 0.000 1.368 115 I CB -0.450 37.543 38.000 -0.011 0.000 1.058 115 I HN 0.179 nan 8.210 nan 0.000 0.410 116 V N 0.718 120.628 119.914 -0.007 0.000 2.343 116 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 116 V C 2.394 178.503 176.094 0.025 0.000 1.051 116 V CA 1.780 64.077 62.300 -0.005 0.000 1.036 116 V CB -0.722 31.079 31.823 -0.037 0.000 0.654 116 V HN 0.363 nan 8.190 nan 0.000 0.451 117 K N 0.948 121.362 120.400 0.022 0.000 2.113 117 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 117 K C 2.334 178.963 176.600 0.048 0.000 1.047 117 K CA 1.841 58.149 56.287 0.035 0.000 0.928 117 K CB -0.373 32.143 32.500 0.027 0.000 0.716 117 K HN 0.650 nan 8.250 nan 0.000 0.446 118 S N 0.596 116.322 115.700 0.044 0.000 2.481 118 S HA -0.046 4.424 4.470 -0.001 0.000 0.231 118 S C 1.666 176.308 174.600 0.068 0.000 0.996 118 S CA 0.684 58.912 58.200 0.046 0.000 0.942 118 S CB -0.281 62.940 63.200 0.036 0.000 0.768 118 S HN 0.213 nan 8.310 nan 0.000 0.520 119 L N 1.011 122.298 121.223 0.106 0.000 2.591 119 L HA 0.236 4.576 4.340 -0.001 0.000 0.228 119 L C 2.508 179.510 176.870 0.220 0.000 1.133 119 L CA 0.587 55.542 54.840 0.191 0.000 0.880 119 L CB -0.502 41.739 42.059 0.303 0.000 1.033 119 L HN 0.392 nan 8.230 nan 0.000 0.450 120 E N 1.697 121.983 120.200 0.143 0.000 2.114 120 E HA -0.233 4.117 4.350 -0.001 0.000 0.199 120 E C -0.662 175.992 176.600 0.090 0.000 1.008 120 E CA 1.704 58.185 56.400 0.134 0.000 0.810 120 E CB -0.511 29.245 29.700 0.092 0.000 0.739 120 E HN 0.305 nan 8.360 nan 0.000 0.456 121 P HA -0.038 nan 4.420 nan 0.000 0.222 121 P C 0.775 178.002 177.300 -0.121 0.000 1.147 121 P CA 1.146 64.226 63.100 -0.034 0.000 0.790 121 P CB 0.209 31.891 31.700 -0.030 0.000 0.780 122 S N -2.003 113.586 115.700 -0.184 0.000 2.558 122 S HA 0.199 4.669 4.470 -0.001 0.000 0.217 122 S C 0.210 174.298 174.600 -0.854 0.000 0.975 122 S CA 0.372 58.250 58.200 -0.537 0.000 0.912 122 S CB -0.324 62.438 63.200 -0.731 0.000 0.776 122 S HN 0.034 nan 8.310 nan 0.000 0.526 123 F N -1.273 118.639 119.950 -0.064 0.000 2.626 123 F HA 0.571 5.098 4.527 -0.001 0.000 0.311 123 F C 1.094 176.860 175.800 -0.057 0.000 1.088 123 F CA -1.163 56.796 58.000 -0.068 0.000 0.949 123 F CB 0.945 39.920 39.000 -0.041 0.000 1.322 123 F HN -0.122 nan 8.300 nan 0.000 0.461 124 G N -0.238 108.668 108.800 0.176 0.000 2.838 124 G HA2 0.476 4.436 3.960 -0.001 0.000 0.210 124 G HA3 0.476 4.436 3.960 -0.001 0.000 0.210 124 G C 0.181 175.192 174.900 0.184 0.000 1.153 124 G CA 0.372 45.587 45.100 0.192 0.000 0.778 124 G HN 0.998 nan 8.290 nan 0.000 0.539 125 G N -0.450 108.426 108.800 0.127 0.000 2.632 125 G HA2 0.471 4.430 3.960 -0.001 0.000 0.292 125 G HA3 0.471 4.430 3.960 -0.001 0.000 0.292 125 G C -1.774 173.097 174.900 -0.047 0.000 1.465 125 G CA -0.634 44.499 45.100 0.055 0.000 0.824 125 G HN -0.020 nan 8.290 nan 0.000 0.509 126 I N 1.203 121.752 120.570 -0.035 0.000 2.436 126 I HA 0.345 4.515 4.170 -0.001 0.000 0.289 126 I C -0.703 175.411 176.117 -0.005 0.000 1.010 126 I CA -1.020 60.218 61.300 -0.104 0.000 1.098 126 I CB 1.665 39.623 38.000 -0.070 0.000 1.266 126 I HN 0.575 nan 8.210 nan 0.000 0.434 127 N N 6.916 125.593 118.700 -0.039 0.000 2.558 127 N HA 0.446 5.185 4.740 -0.001 0.000 0.242 127 N C -0.946 174.586 175.510 0.036 0.000 0.979 127 N CA -0.409 52.715 53.050 0.124 0.000 0.931 127 N CB 0.697 39.300 38.487 0.195 0.000 1.122 127 N HN 0.463 nan 8.380 nan 0.000 0.508 128 L N 1.560 122.798 121.223 0.024 0.000 2.426 128 L HA 0.392 4.731 4.340 -0.001 0.000 0.271 128 L C 0.283 177.136 176.870 -0.029 0.000 1.169 128 L CA -0.044 54.723 54.840 -0.123 0.000 0.836 128 L CB 0.675 42.547 42.059 -0.312 0.000 1.112 128 L HN 0.553 nan 8.230 nan 0.000 0.465 129 E N 1.134 121.272 120.200 -0.103 0.000 2.321 129 E HA 0.239 4.588 4.350 -0.001 0.000 0.281 129 E C -1.365 175.211 176.600 -0.040 0.000 0.910 129 E CA -0.532 55.873 56.400 0.009 0.000 0.770 129 E CB 1.158 30.847 29.700 -0.018 0.000 1.225 129 E HN 0.493 nan 8.360 nan 0.000 0.417 130 D N 2.270 122.701 120.400 0.051 0.000 2.689 130 D HA -0.192 4.447 4.640 -0.001 0.000 0.237 130 D C -0.730 175.530 176.300 -0.066 0.000 1.148 130 D CA 1.086 55.087 54.000 0.001 0.000 0.656 130 D CB -1.168 39.618 40.800 -0.023 0.000 1.050 130 D HN 0.410 nan 8.370 nan 0.000 0.426 131 I N 0.138 120.641 120.570 -0.111 0.000 2.378 131 I HA 0.417 4.586 4.170 -0.001 0.000 0.291 131 I C 1.533 177.553 176.117 -0.161 0.000 0.992 131 I CA -0.866 60.320 61.300 -0.189 0.000 1.154 131 I CB 1.855 39.655 38.000 -0.334 0.000 1.315 131 I HN 0.080 nan 8.210 nan 0.000 0.448 132 G N 4.129 112.840 108.800 -0.150 0.000 2.544 132 G HA2 0.460 4.420 3.960 -0.001 0.000 0.242 132 G HA3 0.460 4.420 3.960 -0.001 0.000 0.242 132 G C -0.049 174.697 174.900 -0.257 0.000 1.247 132 G CA -0.280 44.727 45.100 -0.155 0.000 0.840 132 G HN 0.761 nan 8.290 nan 0.000 0.578 133 A N 2.066 124.708 122.820 -0.296 0.000 2.286 133 A HA 0.687 5.007 4.320 -0.001 0.000 0.286 133 A C -0.697 176.745 177.584 -0.236 0.000 1.097 133 A CA -1.149 50.606 52.037 -0.470 0.000 0.821 133 A CB 0.905 19.619 19.000 -0.477 0.000 1.076 133 A HN 0.566 nan 8.150 nan 0.000 0.490 134 P HA 0.015 nan 4.420 nan 0.000 0.255 134 P C 0.836 177.953 177.300 -0.305 0.000 1.248 134 P CA 0.301 63.240 63.100 -0.269 0.000 0.807 134 P CB 0.145 31.910 31.700 0.109 0.000 1.150 135 K N 0.793 121.060 120.400 -0.223 0.000 2.152 135 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 135 K C 1.849 178.297 176.600 -0.253 0.000 1.048 135 K CA 1.845 58.034 56.287 -0.164 0.000 0.933 135 K CB -1.431 31.000 32.500 -0.116 0.000 0.721 135 K HN 0.261 nan 8.250 nan 0.000 0.447 136 C N -0.195 118.852 119.300 -0.421 0.000 2.449 136 C HA 0.096 4.556 4.460 -0.001 0.000 0.283 136 C C 2.106 176.886 174.990 -0.350 0.000 1.453 136 C CA -0.506 58.268 59.018 -0.407 0.000 1.779 136 C CB -1.497 25.992 27.740 -0.418 0.000 1.779 136 C HN 0.306 nan 8.230 nan 0.000 0.546 137 F N 1.851 121.631 119.950 -0.284 0.000 2.128 137 F HA 0.099 4.626 4.527 -0.001 0.000 0.295 137 F C 2.862 178.570 175.800 -0.154 0.000 1.100 137 F CA 1.389 59.184 58.000 -0.342 0.000 1.260 137 F CB -0.801 37.693 39.000 -0.843 0.000 1.009 137 F HN 0.107 nan 8.300 nan 0.000 0.476 138 R N 0.233 120.781 120.500 0.080 0.000 2.075 138 R HA -0.079 4.260 4.340 -0.001 0.000 0.232 138 R C 2.258 178.573 176.300 0.024 0.000 1.126 138 R CA 1.448 57.596 56.100 0.080 0.000 0.963 138 R CB -0.624 29.727 30.300 0.084 0.000 0.858 138 R HN 0.298 nan 8.270 nan 0.000 0.435 139 I N 0.722 121.271 120.570 -0.034 0.000 2.179 139 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 139 I C 2.370 178.463 176.117 -0.040 0.000 1.088 139 I CA 0.841 62.106 61.300 -0.058 0.000 1.357 139 I CB -0.294 37.631 38.000 -0.124 0.000 1.051 139 I HN 0.133 nan 8.210 nan 0.000 0.409 140 L N 0.795 121.997 121.223 -0.035 0.000 1.989 140 L HA -0.281 4.059 4.340 -0.001 0.000 0.211 140 L C 2.572 179.470 176.870 0.047 0.000 1.071 140 L CA 1.958 56.806 54.840 0.012 0.000 0.749 140 L CB -1.019 41.075 42.059 0.059 0.000 0.890 140 L HN 0.279 nan 8.230 nan 0.000 0.431 141 Q N -0.915 118.925 119.800 0.067 0.000 2.096 141 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 141 Q C 2.279 178.313 176.000 0.057 0.000 0.982 141 Q CA 1.510 57.359 55.803 0.075 0.000 0.850 141 Q CB -0.023 28.771 28.738 0.093 0.000 0.901 141 Q HN 0.476 nan 8.270 nan 0.000 0.422 142 R N 0.164 120.690 120.500 0.044 0.000 2.066 142 R HA -0.072 4.268 4.340 -0.001 0.000 0.232 142 R C 2.474 178.793 176.300 0.032 0.000 1.131 142 R CA 0.933 57.054 56.100 0.035 0.000 0.955 142 R CB -0.808 29.507 30.300 0.024 0.000 0.851 142 R HN 0.349 nan 8.270 nan 0.000 0.432 143 L N 1.041 122.279 121.223 0.024 0.000 2.056 143 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 143 L C 2.642 179.538 176.870 0.043 0.000 1.078 143 L CA 1.669 56.524 54.840 0.025 0.000 0.749 143 L CB -0.575 41.489 42.059 0.008 0.000 0.901 143 L HN 0.265 nan 8.230 nan 0.000 0.433 144 S N -0.850 114.882 115.700 0.053 0.000 2.402 144 S HA -0.210 4.260 4.470 -0.001 0.000 0.229 144 S C 1.832 176.469 174.600 0.062 0.000 1.021 144 S CA 1.255 59.496 58.200 0.068 0.000 0.974 144 S CB -0.213 63.037 63.200 0.083 0.000 0.800 144 S HN 0.361 nan 8.310 nan 0.000 0.484 145 E N 1.753 121.986 120.200 0.055 0.000 2.112 145 E HA 0.100 4.450 4.350 -0.001 0.000 0.190 145 E C 0.767 177.394 176.600 0.045 0.000 0.979 145 E CA 0.841 57.271 56.400 0.049 0.000 0.814 145 E CB -0.060 29.668 29.700 0.046 0.000 0.762 145 E HN 0.773 nan 8.360 nan 0.000 0.460 149 I N -3.192 117.450 120.570 0.121 0.000 2.846 149 I HA 0.826 4.995 4.170 -0.001 0.000 0.307 149 I C -2.485 173.702 176.117 0.116 0.000 1.053 149 I CA -2.367 59.018 61.300 0.142 0.000 1.050 149 I CB 2.028 40.129 38.000 0.168 0.000 1.239 149 I HN -0.258 nan 8.210 nan 0.000 0.439 150 P HA 0.142 nan 4.420 nan 0.000 0.271 150 P C -0.721 176.655 177.300 0.128 0.000 1.216 150 P CA -0.058 63.115 63.100 0.122 0.000 0.776 150 P CB 1.623 33.397 31.700 0.124 0.000 0.881 151 V N 4.479 124.481 119.914 0.146 0.000 2.588 151 V HA 0.759 4.879 4.120 -0.001 0.000 0.304 151 V C -1.770 174.471 176.094 0.245 0.000 1.042 151 V CA -0.931 61.460 62.300 0.152 0.000 0.877 151 V CB 1.346 33.220 31.823 0.084 0.000 0.996 151 V HN 0.453 nan 8.190 nan 0.000 0.425 152 F N 5.909 125.909 119.950 0.083 0.000 2.569 152 F HA 0.589 5.116 4.527 -0.001 0.000 0.312 152 F C -0.945 174.945 175.800 0.149 0.000 1.109 152 F CA -0.457 57.617 58.000 0.123 0.000 0.919 152 F CB 1.682 40.768 39.000 0.143 0.000 1.211 152 F HN 0.838 nan 8.300 nan 0.000 0.446 153 H N 6.462 125.187 119.070 -0.574 0.000 2.685 153 H HA 0.194 4.750 4.556 -0.001 0.000 0.307 153 H C 0.234 175.082 175.328 -0.800 0.000 1.017 153 H CA -0.670 55.091 56.048 -0.478 0.000 1.237 153 H CB 1.054 30.652 29.762 -0.273 0.000 1.409 153 H HN 0.832 nan 8.280 nan 0.000 0.488 154 D N 3.908 124.014 120.400 -0.491 0.000 2.230 154 D HA -0.225 4.414 4.640 -0.001 0.000 0.189 154 D C 0.723 176.777 176.300 -0.410 0.000 1.006 154 D CA 2.265 56.090 54.000 -0.293 0.000 0.853 154 D CB 0.154 40.960 40.800 0.010 0.000 0.959 154 D HN 0.765 nan 8.370 nan 0.000 0.449 155 D N -0.057 120.011 120.400 -0.553 0.000 2.263 155 D HA -0.114 4.525 4.640 -0.001 0.000 0.208 155 D C 2.109 178.128 176.300 -0.469 0.000 0.971 155 D CA 0.773 54.504 54.000 -0.448 0.000 0.867 155 D CB -0.026 40.545 40.800 -0.381 0.000 0.929 155 D HN 0.392 nan 8.370 nan 0.000 0.492 156 Q N 0.080 119.481 119.800 -0.665 0.000 2.019 156 Q HA 0.009 4.348 4.340 -0.001 0.000 0.195 156 Q C 2.171 177.988 176.000 -0.303 0.000 0.981 156 Q CA 0.726 56.319 55.803 -0.348 0.000 0.832 156 Q CB -0.052 28.536 28.738 -0.251 0.000 0.902 156 Q HN 0.297 nan 8.270 nan 0.000 0.461 157 Q N -0.085 119.476 119.800 -0.399 0.000 2.163 157 Q HA 0.004 4.343 4.340 -0.001 0.000 0.198 157 Q C 2.046 177.956 176.000 -0.150 0.000 0.954 157 Q CA 1.010 56.658 55.803 -0.257 0.000 0.851 157 Q CB -0.082 28.504 28.738 -0.254 0.000 0.928 157 Q HN 0.409 nan 8.270 nan 0.000 0.459 158 G N 0.636 109.353 108.800 -0.138 0.000 2.414 158 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.215 158 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.215 158 G C 1.416 176.301 174.900 -0.025 0.000 1.188 158 G CA 1.314 46.523 45.100 0.182 0.000 0.783 158 G HN 0.237 nan 8.290 nan 0.000 0.537 159 T N 1.782 116.263 114.554 -0.122 0.000 2.746 159 T HA 0.019 4.368 4.350 -0.001 0.000 0.267 159 T C 2.792 177.355 174.700 -0.228 0.000 1.039 159 T CA 1.466 63.480 62.100 -0.144 0.000 1.142 159 T CB -0.356 68.429 68.868 -0.137 0.000 0.866 159 T HN 0.363 nan 8.240 nan 0.000 0.444 160 A N 1.011 123.606 122.820 -0.375 0.000 1.933 160 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 160 A C 2.586 179.758 177.584 -0.686 0.000 1.175 160 A CA 1.322 52.949 52.037 -0.683 0.000 0.628 160 A CB -1.006 17.251 19.000 -1.238 0.000 0.814 160 A HN 0.358 nan 8.150 nan 0.000 0.444 161 V N -0.043 119.600 119.914 -0.453 0.000 2.295 161 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 161 V C 2.612 178.655 176.094 -0.086 0.000 1.049 161 V CA 2.129 64.340 62.300 -0.149 0.000 1.024 161 V CB -0.839 30.999 31.823 0.025 0.000 0.648 161 V HN 0.432 nan 8.190 nan 0.000 0.447 162 V N -0.738 119.114 119.914 -0.104 0.000 2.358 162 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 162 V C 2.377 178.402 176.094 -0.115 0.000 1.047 162 V CA 1.531 63.769 62.300 -0.104 0.000 1.035 162 V CB -0.752 31.000 31.823 -0.118 0.000 0.658 162 V HN 0.377 nan 8.190 nan 0.000 0.452 163 V N 0.419 120.258 119.914 -0.124 0.000 2.343 163 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 163 V C 2.681 178.810 176.094 0.058 0.000 1.051 163 V CA 2.408 64.664 62.300 -0.074 0.000 1.036 163 V CB -0.699 31.092 31.823 -0.054 0.000 0.654 163 V HN 0.564 nan 8.190 nan 0.000 0.451 164 S N 0.116 115.835 115.700 0.032 0.000 2.356 164 S HA -0.174 4.295 4.470 -0.001 0.000 0.223 164 S C 2.234 176.947 174.600 0.188 0.000 1.032 164 S CA 1.452 59.743 58.200 0.151 0.000 1.005 164 S CB -0.509 62.807 63.200 0.192 0.000 0.867 164 S HN 0.658 nan 8.310 nan 0.000 0.449 165 A N 1.615 124.489 122.820 0.090 0.000 1.902 165 A HA 0.070 4.390 4.320 -0.001 0.000 0.217 165 A C 2.363 179.980 177.584 0.057 0.000 1.181 165 A CA 1.789 53.862 52.037 0.060 0.000 0.623 165 A CB -1.143 17.857 19.000 0.001 0.000 0.818 165 A HN 0.517 nan 8.150 nan 0.000 0.443 166 A N -1.001 121.825 122.820 0.010 0.000 1.877 166 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 166 A C 2.074 179.828 177.584 0.285 0.000 1.186 166 A CA 1.701 53.717 52.037 -0.036 0.000 0.620 166 A CB -0.782 17.938 19.000 -0.466 0.000 0.822 166 A HN 0.776 nan 8.150 nan 0.000 0.443 167 F N 0.772 120.906 119.950 0.306 0.000 2.095 167 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 167 F C 1.894 177.768 175.800 0.124 0.000 1.104 167 F CA 1.879 60.062 58.000 0.304 0.000 1.232 167 F CB -0.380 38.667 39.000 0.079 0.000 0.987 167 F HN 0.147 nan 8.300 nan 0.000 0.475 168 L N 0.251 121.477 121.223 0.005 0.000 2.042 168 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 168 L C 2.254 179.066 176.870 -0.097 0.000 1.076 168 L CA 1.530 56.309 54.840 -0.102 0.000 0.749 168 L CB -0.968 41.123 42.059 0.053 0.000 0.893 168 L HN 0.199 nan 8.230 nan 0.000 0.432 169 N N 0.139 118.835 118.700 -0.007 0.000 2.142 169 N HA -0.101 4.638 4.740 -0.001 0.000 0.186 169 N C 1.900 177.439 175.510 0.049 0.000 1.023 169 N CA 1.443 54.503 53.050 0.017 0.000 0.852 169 N CB -0.348 38.153 38.487 0.025 0.000 0.998 169 N HN 0.287 nan 8.380 nan 0.000 0.424 170 A N 0.855 123.744 122.820 0.115 0.000 1.908 170 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 170 A C 2.258 179.928 177.584 0.144 0.000 1.181 170 A CA 1.098 53.257 52.037 0.204 0.000 0.627 170 A CB -0.816 18.443 19.000 0.431 0.000 0.818 170 A HN 0.261 nan 8.150 nan 0.000 0.445 171 L N -0.172 121.023 121.223 -0.047 0.000 2.046 171 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 171 L C 2.897 179.763 176.870 -0.007 0.000 1.077 171 L CA 2.896 57.699 54.840 -0.062 0.000 0.747 171 L CB -0.627 41.164 42.059 -0.446 0.000 0.896 171 L HN 0.434 nan 8.230 nan 0.000 0.432 172 K N -0.342 120.047 120.400 -0.019 0.000 2.032 172 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 172 K C 1.977 178.601 176.600 0.040 0.000 1.048 172 K CA 2.219 58.511 56.287 0.009 0.000 0.927 172 K CB -1.529 30.976 32.500 0.009 0.000 0.712 172 K HN 0.513 nan 8.250 nan 0.000 0.441 173 L N 0.612 121.881 121.223 0.078 0.000 2.083 173 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 173 L C 2.892 179.830 176.870 0.113 0.000 1.083 173 L CA 1.674 56.593 54.840 0.131 0.000 0.752 173 L CB -0.470 41.721 42.059 0.220 0.000 0.899 173 L HN 0.402 nan 8.230 nan 0.000 0.433 174 T N -0.333 114.275 114.554 0.089 0.000 2.833 174 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 174 T C 1.136 175.816 174.700 -0.033 0.000 1.054 174 T CA 1.429 63.524 62.100 -0.008 0.000 1.135 174 T CB -0.287 68.591 68.868 0.017 0.000 0.869 174 T HN 0.623 nan 8.240 nan 0.000 0.466 175 E N 0.095 120.295 120.200 -0.001 0.000 2.645 175 E HA -0.205 4.145 4.350 -0.001 0.000 0.282 175 E C 0.050 176.650 176.600 0.001 0.000 1.013 175 E CA 1.280 57.677 56.400 -0.006 0.000 0.842 175 E CB -2.618 27.069 29.700 -0.023 0.000 1.396 175 E HN 0.662 nan 8.360 nan 0.000 0.404 184 V N 5.115 125.069 119.914 0.067 0.000 2.383 184 V HA 0.542 4.662 4.120 -0.001 0.000 0.275 184 V C -0.080 175.958 176.094 -0.093 0.000 1.036 184 V CA -0.436 61.891 62.300 0.045 0.000 0.889 184 V CB 1.875 33.809 31.823 0.186 0.000 0.985 184 V HN 0.651 nan 8.190 nan 0.000 0.459 185 V N 5.190 125.042 119.914 -0.103 0.000 2.378 185 V HA 0.408 4.527 4.120 -0.001 0.000 0.288 185 V C -0.167 175.861 176.094 -0.111 0.000 1.016 185 V CA -0.653 61.544 62.300 -0.172 0.000 0.840 185 V CB 1.672 33.417 31.823 -0.129 0.000 0.994 185 V HN 0.937 nan 8.190 nan 0.000 0.431 186 N N 3.330 121.929 118.700 -0.168 0.000 2.407 186 N HA 0.671 5.411 4.740 -0.001 0.000 0.277 186 N C -0.181 175.334 175.510 0.008 0.000 0.995 186 N CA 0.611 53.657 53.050 -0.007 0.000 0.903 186 N CB 1.630 40.228 38.487 0.184 0.000 1.218 186 N HN 1.065 nan 8.380 nan 0.000 0.487 187 G N 3.506 112.331 108.800 0.041 0.000 2.826 187 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.623 187 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.623 187 G C -0.755 174.202 174.900 0.094 0.000 1.127 187 G CA -0.663 44.476 45.100 0.065 0.000 1.165 187 G HN 0.512 nan 8.290 nan 0.000 0.504 188 I N 2.811 123.477 120.570 0.160 0.000 2.373 188 I HA 0.348 4.517 4.170 -0.001 0.000 0.287 188 I C 1.346 177.682 176.117 0.365 0.000 1.124 188 I CA 0.475 61.937 61.300 0.270 0.000 1.273 188 I CB -0.279 37.911 38.000 0.316 0.000 1.578 188 I HN 0.501 nan 8.210 nan 0.000 0.572 189 G N 1.636 110.579 108.800 0.239 0.000 2.849 189 G HA2 0.481 4.440 3.960 -0.001 0.000 0.174 189 G HA3 0.481 4.440 3.960 -0.001 0.000 0.174 189 G C 1.098 176.133 174.900 0.225 0.000 1.370 189 G CA 0.383 45.593 45.100 0.183 0.000 1.040 189 G HN 0.351 nan 8.290 nan 0.000 0.582 190 A N -0.496 122.334 122.820 0.017 0.000 1.892 190 A HA 0.105 4.424 4.320 -0.001 0.000 0.218 190 A C 2.695 180.325 177.584 0.078 0.000 1.188 190 A CA 3.056 55.064 52.037 -0.049 0.000 0.631 190 A CB -1.064 17.807 19.000 -0.216 0.000 0.822 190 A HN 1.195 nan 8.150 nan 0.000 0.447 191 A N -0.814 122.011 122.820 0.008 0.000 1.854 191 A HA 0.235 4.555 4.320 -0.001 0.000 0.214 191 A C 2.484 180.093 177.584 0.041 0.000 1.192 191 A CA 1.777 53.801 52.037 -0.022 0.000 0.611 191 A CB -1.497 17.470 19.000 -0.054 0.000 0.832 191 A HN 0.768 nan 8.150 nan 0.000 0.442 192 G N -1.482 107.367 108.800 0.082 0.000 2.446 192 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.217 192 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.217 192 G C 1.544 176.508 174.900 0.108 0.000 1.168 192 G CA 1.378 46.522 45.100 0.073 0.000 0.771 192 G HN 0.557 nan 8.290 nan 0.000 0.551 193 Y N 1.904 122.245 120.300 0.067 0.000 2.069 193 Y HA -0.229 4.320 4.550 -0.001 0.000 0.278 193 Y C 2.718 178.626 175.900 0.013 0.000 1.175 193 Y CA 2.431 60.547 58.100 0.028 0.000 1.134 193 Y CB -0.212 38.237 38.460 -0.018 0.000 0.965 193 Y HN 0.191 nan 8.280 nan 0.000 0.498 194 N N -0.047 118.742 118.700 0.149 0.000 2.300 194 N HA -0.099 4.641 4.740 -0.001 0.000 0.179 194 N C 1.946 177.462 175.510 0.011 0.000 1.016 194 N CA 1.405 54.509 53.050 0.090 0.000 0.876 194 N CB -0.111 38.444 38.487 0.114 0.000 0.979 194 N HN 0.413 nan 8.380 nan 0.000 0.432 195 I N 1.048 121.576 120.570 -0.071 0.000 2.163 195 I HA -0.259 3.911 4.170 -0.001 0.000 0.243 195 I C 2.251 178.327 176.117 -0.069 0.000 1.085 195 I CA 0.913 62.149 61.300 -0.106 0.000 1.347 195 I CB -0.317 37.617 38.000 -0.109 0.000 1.044 195 I HN -0.114 nan 8.210 nan 0.000 0.408 196 V N 0.883 120.743 119.914 -0.091 0.000 2.252 196 V HA -0.347 3.772 4.120 -0.001 0.000 0.249 196 V C 2.426 178.458 176.094 -0.104 0.000 1.056 196 V CA 2.064 64.292 62.300 -0.119 0.000 1.022 196 V CB -0.713 31.029 31.823 -0.134 0.000 0.641 196 V HN 0.407 nan 8.190 nan 0.000 0.445 197 K N -1.103 119.238 120.400 -0.099 0.000 2.097 197 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 197 K C 2.057 178.659 176.600 0.003 0.000 1.050 197 K CA 1.474 57.711 56.287 -0.082 0.000 0.938 197 K CB -0.310 32.113 32.500 -0.127 0.000 0.718 197 K HN 0.333 nan 8.250 nan 0.000 0.442 198 F N 1.427 121.300 119.950 -0.128 0.000 2.102 198 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 198 F C 2.017 177.740 175.800 -0.129 0.000 1.105 198 F CA 1.165 59.106 58.000 -0.099 0.000 1.239 198 F CB -0.465 38.489 39.000 -0.076 0.000 0.991 198 F HN -0.074 nan 8.300 nan 0.000 0.474 199 L N -0.720 120.501 121.223 -0.003 0.000 2.079 199 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 199 L C 2.356 179.145 176.870 -0.136 0.000 1.081 199 L CA 1.064 55.793 54.840 -0.185 0.000 0.752 199 L CB -0.741 41.111 42.059 -0.345 0.000 0.896 199 L HN 0.193 nan 8.230 nan 0.000 0.433 200 L N -0.662 120.497 121.223 -0.106 0.000 2.027 200 L HA -0.207 4.132 4.340 -0.001 0.000 0.206 200 L C 2.196 179.017 176.870 -0.082 0.000 1.074 200 L CA 1.161 55.946 54.840 -0.092 0.000 0.745 200 L CB -0.662 41.341 42.059 -0.093 0.000 0.898 200 L HN 0.212 nan 8.230 nan 0.000 0.433 201 D N 0.320 120.657 120.400 -0.105 0.000 2.158 201 D HA -0.185 4.455 4.640 -0.001 0.000 0.197 201 D C 2.336 178.587 176.300 -0.081 0.000 0.995 201 D CA 1.208 55.135 54.000 -0.121 0.000 0.846 201 D CB -0.190 40.476 40.800 -0.223 0.000 0.941 201 D HN 0.226 nan 8.370 nan 0.000 0.456 202 L N -1.301 119.890 121.223 -0.054 0.000 2.217 202 L HA 0.061 4.400 4.340 -0.001 0.000 0.211 202 L C 1.741 178.619 176.870 0.013 0.000 1.107 202 L CA 1.152 55.992 54.840 -0.001 0.000 0.783 202 L CB -0.032 42.060 42.059 0.055 0.000 0.919 202 L HN 0.304 nan 8.230 nan 0.000 0.442 203 G N -1.424 107.372 108.800 -0.007 0.000 2.370 203 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.174 203 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.174 203 G C 0.096 174.999 174.900 0.005 0.000 1.002 203 G CA -0.276 44.826 45.100 0.004 0.000 0.730 203 G HN -0.018 nan 8.290 nan 0.000 0.497 204 V N 2.090 121.993 119.914 -0.018 0.000 2.655 204 V HA 0.272 4.392 4.120 -0.001 0.000 0.300 204 V C 1.356 177.429 176.094 -0.035 0.000 1.044 204 V CA 0.510 62.792 62.300 -0.029 0.000 1.095 204 V CB 1.502 33.245 31.823 -0.133 0.000 0.952 204 V HN 0.233 nan 8.190 nan 0.000 0.485 205 K N 2.450 122.844 120.400 -0.011 0.000 2.306 205 K HA 0.113 4.433 4.320 -0.001 0.000 0.200 205 K C 0.834 177.426 176.600 -0.013 0.000 1.083 205 K CA 0.162 56.442 56.287 -0.011 0.000 0.959 205 K CB 0.050 32.551 32.500 0.003 0.000 0.994 205 K HN 0.542 nan 8.250 nan 0.000 0.492 206 N N 2.239 120.940 118.700 0.001 0.000 3.034 206 N HA 0.070 4.809 4.740 -0.001 0.000 0.265 206 N C -1.255 174.249 175.510 -0.010 0.000 1.166 206 N CA 0.000 53.053 53.050 0.005 0.000 1.081 206 N CB -0.011 38.494 38.487 0.029 0.000 1.378 206 N HN -0.225 nan 8.380 nan 0.000 0.520 207 V N 2.115 122.007 119.914 -0.036 0.000 2.439 207 V HA 0.360 4.479 4.120 -0.001 0.000 0.282 207 V C 0.201 176.276 176.094 -0.031 0.000 1.039 207 V CA -0.751 61.515 62.300 -0.056 0.000 0.913 207 V CB 1.699 33.467 31.823 -0.093 0.000 0.983 207 V HN 0.117 nan 8.190 nan 0.000 0.460 208 V N 4.322 124.225 119.914 -0.020 0.000 2.350 208 V HA 0.682 4.801 4.120 -0.001 0.000 0.285 208 V C 0.392 176.480 176.094 -0.009 0.000 1.014 208 V CA -0.578 61.720 62.300 -0.004 0.000 0.831 208 V CB 1.486 33.321 31.823 0.021 0.000 1.000 208 V HN 0.985 nan 8.190 nan 0.000 0.433 209 A N 5.199 128.011 122.820 -0.013 0.000 2.309 209 A HA 0.863 5.183 4.320 -0.001 0.000 0.298 209 A C -0.541 177.038 177.584 -0.009 0.000 1.165 209 A CA -0.376 51.653 52.037 -0.014 0.000 0.821 209 A CB 1.028 20.023 19.000 -0.008 0.000 1.102 209 A HN 0.744 nan 8.150 nan 0.000 0.500 210 V N 2.350 122.261 119.914 -0.005 0.000 2.841 210 V HA 0.544 4.664 4.120 -0.001 0.000 0.310 210 V C -0.508 175.575 176.094 -0.019 0.000 1.090 210 V CA -0.479 61.820 62.300 -0.002 0.000 0.930 210 V CB 1.986 33.838 31.823 0.048 0.000 1.014 210 V HN 1.115 nan 8.190 nan 0.000 0.425 211 D N 1.838 122.204 120.400 -0.056 0.000 2.837 211 D HA 0.657 5.296 4.640 -0.001 0.000 0.294 211 D C 1.237 177.522 176.300 -0.025 0.000 1.158 211 D CA 0.030 53.995 54.000 -0.060 0.000 1.073 211 D CB 1.387 42.060 40.800 -0.212 0.000 1.419 211 D HN 0.380 nan 8.370 nan 0.000 0.584 212 R N 0.058 120.552 120.500 -0.009 0.000 2.237 212 R HA 0.023 4.362 4.340 -0.001 0.000 0.219 212 R C 1.395 177.699 176.300 0.007 0.000 1.080 212 R CA 1.499 57.608 56.100 0.014 0.000 0.995 212 R CB -0.850 29.469 30.300 0.031 0.000 0.875 212 R HN 0.318 nan 8.270 nan 0.000 0.462 213 K N -0.682 119.713 120.400 -0.009 0.000 2.437 213 K HA 0.334 4.653 4.320 -0.001 0.000 0.205 213 K C 0.274 176.868 176.600 -0.010 0.000 1.026 213 K CA 0.337 56.622 56.287 -0.004 0.000 1.153 213 K CB 0.685 33.185 32.500 0.001 0.000 0.863 213 K HN 0.597 nan 8.250 nan 0.000 0.502 214 G N 0.756 109.549 108.800 -0.012 0.000 2.466 214 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.316 214 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.316 214 G C -0.245 174.646 174.900 -0.016 0.000 1.270 214 G CA -0.686 44.411 45.100 -0.006 0.000 0.982 214 G HN 0.185 nan 8.290 nan 0.000 0.506 215 I N 0.684 121.251 120.570 -0.004 0.000 2.683 215 I HA 0.574 4.743 4.170 -0.001 0.000 0.286 215 I C 1.266 177.373 176.117 -0.016 0.000 1.175 215 I CA -0.097 61.200 61.300 -0.005 0.000 1.429 215 I CB -0.389 37.615 38.000 0.007 0.000 1.371 215 I HN 0.748 nan 8.210 nan 0.000 0.569 216 L N 5.611 126.819 121.223 -0.025 0.000 2.385 216 L HA 0.452 4.791 4.340 -0.001 0.000 0.281 216 L C 0.613 177.481 176.870 -0.003 0.000 1.106 216 L CA 0.069 54.896 54.840 -0.022 0.000 0.856 216 L CB -0.690 41.354 42.059 -0.025 0.000 1.186 216 L HN 0.954 nan 8.230 nan 0.000 0.453 217 N N 1.818 120.519 118.700 0.002 0.000 2.500 217 N HA 0.146 4.886 4.740 -0.001 0.000 0.291 217 N C 0.612 176.128 175.510 0.009 0.000 1.092 217 N CA -0.575 52.478 53.050 0.005 0.000 0.890 217 N CB 1.533 40.022 38.487 0.003 0.000 1.466 217 N HN 0.752 nan 8.380 nan 0.000 0.507 218 E N 0.658 120.864 120.200 0.011 0.000 2.187 218 E HA -0.256 4.094 4.350 -0.001 0.000 0.199 218 E C 0.763 177.368 176.600 0.009 0.000 1.004 218 E CA 1.838 58.245 56.400 0.012 0.000 0.813 218 E CB 0.126 29.831 29.700 0.008 0.000 0.736 218 E HN 0.664 nan 8.360 nan 0.000 0.468 219 N N 0.291 118.995 118.700 0.006 0.000 2.494 219 N HA -0.055 4.685 4.740 -0.001 0.000 0.182 219 N C -0.955 174.559 175.510 0.006 0.000 1.076 219 N CA 0.939 53.992 53.050 0.005 0.000 0.908 219 N CB 0.411 38.901 38.487 0.004 0.000 0.967 219 N HN 0.071 nan 8.380 nan 0.000 0.449 220 D N -0.009 120.395 120.400 0.007 0.000 2.458 220 D HA 0.148 4.787 4.640 -0.001 0.000 0.258 220 D C -1.926 174.381 176.300 0.011 0.000 1.134 220 D CA -1.169 52.836 54.000 0.008 0.000 0.915 220 D CB 1.723 42.527 40.800 0.006 0.000 1.028 220 D HN 0.230 nan 8.370 nan 0.000 0.508 221 P HA -0.162 nan 4.420 nan 0.000 0.221 221 P C 1.803 179.118 177.300 0.025 0.000 1.150 221 P CA 1.454 64.566 63.100 0.019 0.000 0.800 221 P CB 0.153 31.863 31.700 0.016 0.000 0.787 222 E N 0.809 121.021 120.200 0.020 0.000 2.208 222 E HA -0.256 4.094 4.350 -0.001 0.000 0.202 222 E C 1.780 178.393 176.600 0.023 0.000 1.014 222 E CA 2.386 58.798 56.400 0.022 0.000 0.819 222 E CB -2.242 27.467 29.700 0.015 0.000 0.735 222 E HN 0.550 nan 8.360 nan 0.000 0.469 223 T N -3.362 111.201 114.554 0.014 0.000 3.113 223 T HA 0.121 4.471 4.350 -0.001 0.000 0.263 223 T C 0.950 175.654 174.700 0.007 0.000 1.143 223 T CA 0.486 62.582 62.100 -0.006 0.000 1.090 223 T CB -0.714 68.144 68.868 -0.017 0.000 0.922 223 T HN 0.395 nan 8.240 nan 0.000 0.521 224 C N 2.708 122.047 119.300 0.064 0.000 2.184 224 C HA 0.496 4.956 4.460 -0.001 0.000 0.328 224 C C 1.776 176.876 174.990 0.185 0.000 1.081 224 C CA -1.036 58.068 59.018 0.143 0.000 1.533 224 C CB -1.190 26.611 27.740 0.103 0.000 1.905 224 C HN 0.567 nan 8.230 nan 0.000 0.439 225 L N 1.998 123.435 121.223 0.357 0.000 2.313 225 L HA 0.053 4.393 4.340 -0.001 0.000 0.214 225 L C 0.702 177.675 176.870 0.172 0.000 1.119 225 L CA 1.012 56.029 54.840 0.294 0.000 0.809 225 L CB -0.539 41.752 42.059 0.386 0.000 0.933 225 L HN 0.746 nan 8.230 nan 0.000 0.449 226 N N -2.409 116.362 118.700 0.119 0.000 3.039 226 N HA 0.037 4.777 4.740 -0.001 0.000 0.257 226 N C 0.313 175.816 175.510 -0.012 0.000 1.497 226 N CA -0.599 52.467 53.050 0.027 0.000 0.861 226 N CB 0.341 38.851 38.487 0.039 0.000 1.479 226 N HN -0.003 nan 8.380 nan 0.000 0.547 227 E N -0.739 119.399 120.200 -0.103 0.000 2.169 227 E HA -0.352 3.997 4.350 -0.001 0.000 0.202 227 E C 0.526 176.958 176.600 -0.280 0.000 1.016 227 E CA 1.781 58.040 56.400 -0.235 0.000 0.817 227 E CB -0.689 28.760 29.700 -0.418 0.000 0.736 227 E HN 0.618 nan 8.360 nan 0.000 0.462 228 Y N 0.656 120.890 120.300 -0.110 0.000 2.314 228 Y HA -0.045 4.505 4.550 -0.001 0.000 0.293 228 Y C 2.259 178.193 175.900 0.056 0.000 1.129 228 Y CA 1.508 59.536 58.100 -0.120 0.000 1.201 228 Y CB -0.414 37.759 38.460 -0.478 0.000 0.999 228 Y HN 0.194 nan 8.280 nan 0.000 0.541 229 H N -1.436 117.747 119.070 0.189 0.000 2.389 229 H HA -0.150 4.405 4.556 -0.001 0.000 0.299 229 H C 2.032 177.404 175.328 0.074 0.000 1.081 229 H CA 0.881 57.010 56.048 0.135 0.000 1.345 229 H CB -0.071 29.756 29.762 0.108 0.000 1.393 229 H HN 0.166 nan 8.280 nan 0.000 0.520 230 L N 1.471 122.789 121.223 0.158 0.000 2.012 230 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 230 L C 2.283 179.182 176.870 0.049 0.000 1.073 230 L CA 1.825 56.707 54.840 0.071 0.000 0.748 230 L CB -0.685 41.385 42.059 0.018 0.000 0.891 230 L HN 0.301 nan 8.230 nan 0.000 0.431 231 E N -0.656 119.570 120.200 0.043 0.000 2.058 231 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 231 E C 2.197 178.816 176.600 0.031 0.000 0.997 231 E CA 1.660 58.079 56.400 0.031 0.000 0.801 231 E CB -0.079 29.658 29.700 0.061 0.000 0.746 231 E HN 0.487 nan 8.360 nan 0.000 0.450 232 I N 1.183 121.796 120.570 0.071 0.000 2.226 232 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 232 I C 2.607 178.732 176.117 0.014 0.000 1.100 232 I CA 1.267 62.579 61.300 0.020 0.000 1.374 232 I CB -1.457 36.584 38.000 0.069 0.000 1.057 232 I HN 0.188 nan 8.210 nan 0.000 0.413 233 A N 0.690 123.535 122.820 0.041 0.000 1.978 233 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 233 A C 2.407 179.994 177.584 0.005 0.000 1.170 233 A CA 1.450 53.499 52.037 0.021 0.000 0.636 233 A CB -0.607 18.412 19.000 0.031 0.000 0.810 233 A HN 0.361 nan 8.150 nan 0.000 0.448 234 R N -0.550 119.952 120.500 0.003 0.000 2.189 234 R HA 0.064 4.404 4.340 -0.001 0.000 0.218 234 R C 1.518 177.808 176.300 -0.018 0.000 1.074 234 R CA 1.359 57.455 56.100 -0.007 0.000 0.991 234 R CB -0.247 30.048 30.300 -0.009 0.000 0.883 234 R HN 0.831 nan 8.270 nan 0.000 0.457 235 I N -3.688 116.866 120.570 -0.027 0.000 4.009 235 I HA 0.275 4.444 4.170 -0.001 0.000 0.331 235 I C 0.136 176.228 176.117 -0.041 0.000 1.462 235 I CA -0.282 60.995 61.300 -0.039 0.000 1.117 235 I CB 1.053 39.020 38.000 -0.055 0.000 1.091 235 I HN -0.207 nan 8.210 nan 0.000 0.410 236 T N 0.965 115.501 114.554 -0.031 0.000 2.927 236 T HA 0.422 4.772 4.350 -0.001 0.000 0.286 236 T C -0.392 174.297 174.700 -0.017 0.000 1.040 236 T CA -0.352 61.731 62.100 -0.030 0.000 1.010 236 T CB 1.082 69.933 68.868 -0.028 0.000 1.177 236 T HN 0.470 nan 8.240 nan 0.000 0.546 237 N N 1.546 120.237 118.700 -0.014 0.000 2.422 237 N HA -0.093 4.647 4.740 -0.001 0.000 0.289 237 N C -2.193 173.314 175.510 -0.004 0.000 1.385 237 N CA 0.484 53.531 53.050 -0.005 0.000 0.639 237 N CB -0.129 38.357 38.487 -0.002 0.000 0.914 237 N HN 0.433 nan 8.380 nan 0.000 0.516 238 P HA 0.018 nan 4.420 nan 0.000 0.207 238 P C 0.097 177.398 177.300 0.002 0.000 1.212 238 P CA 1.599 64.698 63.100 -0.001 0.000 0.914 238 P CB -0.536 31.165 31.700 0.002 0.000 0.750 239 E N 1.761 121.964 120.200 0.005 0.000 2.481 239 E HA -0.088 4.262 4.350 -0.001 0.000 0.240 239 E C 0.487 177.090 176.600 0.005 0.000 1.193 239 E CA -0.107 56.296 56.400 0.005 0.000 0.955 239 E CB -1.295 nan 29.700 nan 0.000 1.006 239 E HN 0.096 nan 8.360 nan 0.000 0.483 240 R N 1.791 122.292 120.500 0.003 0.000 2.808 240 R HA 0.331 4.670 4.340 -0.001 0.000 0.248 240 R C -0.134 176.169 176.300 0.004 0.000 1.539 240 R CA 0.766 56.867 56.100 0.002 0.000 1.071 240 R CB -1.785 28.516 30.300 0.001 0.000 1.172 240 R HN 0.684 nan 8.270 nan 0.000 0.579 241 L N 0.910 122.136 121.223 0.005 0.000 2.376 241 L HA 0.892 5.232 4.340 -0.001 0.000 0.267 241 L C 0.395 177.269 176.870 0.006 0.000 1.035 241 L CA -0.203 54.641 54.840 0.006 0.000 0.800 241 L CB 1.409 nan 42.059 nan 0.000 1.290 241 L HN 0.815 nan 8.230 nan 0.000 0.462 242 S N -0.898 114.806 115.700 0.006 0.000 2.558 242 S HA 0.953 5.423 4.470 -0.001 0.000 0.277 242 S C -0.421 174.182 174.600 0.006 0.000 1.143 242 S CA 0.458 58.661 58.200 0.006 0.000 0.865 242 S CB 1.189 64.392 63.200 0.004 0.000 1.102 242 S HN 3.017 nan 8.310 nan 0.000 0.454 243 G N 2.116 110.920 108.800 0.006 0.000 2.345 243 G HA2 0.397 4.356 3.960 -0.001 0.000 0.285 243 G HA3 0.397 4.356 3.960 -0.001 0.000 0.285 243 G C -1.046 173.858 174.900 0.008 0.000 1.297 243 G CA 0.135 45.239 45.100 0.006 0.000 0.875 243 G HN 1.106 nan 8.290 nan 0.000 0.506 244 D N -0.640 119.765 120.400 0.009 0.000 2.206 244 D HA 0.388 5.028 4.640 -0.001 0.000 0.272 244 D C 1.872 178.184 176.300 0.021 0.000 1.196 244 D CA -0.013 53.994 54.000 0.012 0.000 1.012 244 D CB -0.102 40.703 40.800 0.009 0.000 1.139 244 D HN 0.266 nan 8.370 nan 0.000 0.522 245 L N -0.638 120.600 121.223 0.024 0.000 2.049 245 L HA 0.078 4.418 4.340 -0.001 0.000 0.203 245 L C 2.967 179.847 176.870 0.017 0.000 1.074 245 L CA 2.421 57.282 54.840 0.036 0.000 0.749 245 L CB -1.590 40.491 42.059 0.037 0.000 0.907 245 L HN 0.646 nan 8.230 nan 0.000 0.439 246 E N -0.024 120.174 120.200 -0.002 0.000 2.086 246 E HA -0.311 4.038 4.350 -0.001 0.000 0.200 246 E C 2.135 178.734 176.600 -0.002 0.000 1.012 246 E CA 2.549 58.941 56.400 -0.013 0.000 0.812 246 E CB -1.807 27.883 29.700 -0.016 0.000 0.743 246 E HN 0.699 nan 8.360 nan 0.000 0.453 247 T N -1.157 113.400 114.554 0.005 0.000 2.737 247 T HA 0.179 4.529 4.350 -0.001 0.000 0.265 247 T C 2.416 177.127 174.700 0.018 0.000 1.038 247 T CA 2.032 64.137 62.100 0.008 0.000 1.144 247 T CB -0.601 68.272 68.868 0.007 0.000 0.866 247 T HN 0.758 nan 8.240 nan 0.000 0.434 248 A N 1.954 124.790 122.820 0.026 0.000 1.896 248 A HA 0.029 4.348 4.320 -0.001 0.000 0.220 248 A C 2.748 180.365 177.584 0.055 0.000 1.206 248 A CA 2.824 54.887 52.037 0.043 0.000 0.647 248 A CB -1.456 nan 19.000 nan 0.000 0.828 248 A HN 0.967 nan 8.150 nan 0.000 0.455 249 L N -1.069 120.185 121.223 0.051 0.000 2.554 249 L HA 0.511 4.850 4.340 -0.001 0.000 0.226 249 L C 1.410 178.298 176.870 0.030 0.000 1.137 249 L CA 1.538 56.412 54.840 0.057 0.000 0.863 249 L CB -2.504 nan 42.059 nan 0.000 0.985 249 L HN 0.786 nan 8.230 nan 0.000 0.451 250 E N 0.670 120.881 120.200 0.017 0.000 2.498 250 E HA 0.405 4.755 4.350 -0.001 0.000 0.252 250 E C 1.299 177.903 176.600 0.008 0.000 1.025 250 E CA 0.162 56.566 56.400 0.006 0.000 0.938 250 E CB -1.201 nan 29.700 nan 0.000 0.947 250 E HN 2.188 nan 8.360 nan 0.000 0.478 251 G N 1.208 110.008 108.800 -0.000 0.000 2.342 251 G HA2 0.237 4.196 3.960 -0.001 0.000 0.267 251 G HA3 0.237 4.196 3.960 -0.001 0.000 0.267 251 G C 0.294 175.199 174.900 0.009 0.000 0.922 251 G CA 0.485 45.583 45.100 -0.003 0.000 1.342 251 G HN 1.946 nan 8.290 nan 0.000 0.430 252 A N 2.261 125.087 122.820 0.010 0.000 2.267 252 A HA 0.674 4.994 4.320 -0.001 0.000 0.315 252 A C 1.282 178.878 177.584 0.020 0.000 1.297 252 A CA 0.441 52.501 52.037 0.039 0.000 0.865 252 A CB 0.653 19.695 19.000 0.071 0.000 1.165 252 A HN 0.691 nan 8.150 nan 0.000 0.513 253 D N 2.219 122.654 120.400 0.060 0.000 2.549 253 D HA -0.238 4.401 4.640 -0.001 0.000 0.199 253 D C 0.037 176.300 176.300 -0.062 0.000 1.034 253 D CA 2.041 56.093 54.000 0.086 0.000 0.880 253 D CB -0.425 40.548 40.800 0.289 0.000 1.044 253 D HN 0.400 nan 8.370 nan 0.000 0.469 254 F N -2.080 117.904 119.950 0.056 0.000 2.588 254 F HA 0.480 5.007 4.527 -0.001 0.000 0.310 254 F C -0.827 175.010 175.800 0.062 0.000 1.082 254 F CA -1.389 56.626 58.000 0.025 0.000 0.929 254 F CB 2.132 41.145 39.000 0.020 0.000 1.254 254 F HN -0.092 nan 8.300 nan 0.000 0.455 255 F N 4.276 124.267 119.950 0.068 0.000 2.449 255 F HA 0.756 5.282 4.527 -0.001 0.000 0.342 255 F C -1.303 174.526 175.800 0.047 0.000 1.127 255 F CA -0.860 57.168 58.000 0.048 0.000 0.975 255 F CB 0.705 39.722 39.000 0.028 0.000 1.146 255 F HN 0.270 nan 8.300 nan 0.000 0.444 256 I N 5.760 125.834 120.570 -0.825 0.000 2.418 256 I HA 0.541 4.711 4.170 -0.001 0.000 0.287 256 I C 0.037 175.602 176.117 -0.920 0.000 1.008 256 I CA -0.762 60.183 61.300 -0.591 0.000 1.104 256 I CB 1.788 39.663 38.000 -0.208 0.000 1.264 256 I HN 0.785 nan 8.210 nan 0.000 0.438 257 G N 5.163 113.596 108.800 -0.611 0.000 2.590 257 G HA2 0.600 4.560 3.960 -0.001 0.000 0.310 257 G HA3 0.600 4.560 3.960 -0.001 0.000 0.310 257 G C -0.805 174.077 174.900 -0.031 0.000 1.347 257 G CA -0.449 44.478 45.100 -0.288 0.000 0.963 257 G HN 0.383 nan 8.290 nan 0.000 0.494 258 V N 1.173 121.085 119.914 -0.004 0.000 2.235 258 V HA 0.658 4.778 4.120 -0.001 0.000 0.266 258 V C 0.261 176.390 176.094 0.059 0.000 1.055 258 V CA -0.254 62.064 62.300 0.030 0.000 0.844 258 V CB -0.678 31.151 31.823 0.011 0.000 1.097 258 V HN 0.935 nan 8.190 nan 0.000 0.453 259 S N 2.141 117.891 115.700 0.084 0.000 4.205 259 S HA 1.097 5.566 4.470 -0.001 0.000 0.268 259 S C 0.147 174.801 174.600 0.091 0.000 1.082 259 S CA 0.030 58.296 58.200 0.111 0.000 1.431 259 S CB 1.883 65.201 63.200 0.197 0.000 1.370 259 S HN 1.859 nan 8.310 nan 0.000 0.740 266 P HA -0.079 nan 4.420 nan 0.000 0.210 266 P C 1.205 178.473 177.300 -0.052 0.000 1.192 266 P CA 1.871 64.935 63.100 -0.061 0.000 0.913 266 P CB -0.278 31.395 31.700 -0.044 0.000 0.774 267 E N -0.526 119.651 120.200 -0.039 0.000 2.661 267 E HA -0.318 4.031 4.350 -0.001 0.000 0.250 267 E C 1.495 178.075 176.600 -0.033 0.000 1.059 267 E CA 2.719 59.100 56.400 -0.032 0.000 1.381 267 E CB -2.046 nan 29.700 nan 0.000 1.255 267 E HN 0.694 nan 8.360 nan 0.000 0.469 278 I N 4.811 125.406 120.570 0.042 0.000 2.464 278 I HA 0.436 4.606 4.170 -0.001 0.000 0.277 278 I C -0.866 175.478 176.117 0.379 0.000 1.040 278 I CA -0.303 61.118 61.300 0.201 0.000 1.153 278 I CB 0.955 39.063 38.000 0.179 0.000 1.274 278 I HN 0.361 nan 8.210 nan 0.000 0.469 279 F N 4.706 124.800 119.950 0.239 0.000 2.368 279 F HA 0.512 5.038 4.527 -0.001 0.000 0.362 279 F C 0.920 176.820 175.800 0.168 0.000 1.137 279 F CA -1.532 56.558 58.000 0.149 0.000 1.161 279 F CB 0.590 39.644 39.000 0.089 0.000 1.265 279 F HN 0.463 nan 8.300 nan 0.000 0.530 280 A N 5.438 128.485 122.820 0.379 0.000 2.316 280 A HA 0.684 5.004 4.320 -0.001 0.000 0.324 280 A C 0.106 177.813 177.584 0.206 0.000 1.375 280 A CA -0.383 51.862 52.037 0.346 0.000 0.882 280 A CB 0.104 19.288 19.000 0.306 0.000 1.152 280 A HN 0.825 nan 8.150 nan 0.000 0.512 281 L N 2.022 123.339 121.223 0.158 0.000 3.069 281 L HA 0.308 4.648 4.340 -0.001 0.000 0.271 281 L C 1.164 178.080 176.870 0.075 0.000 1.201 281 L CA -0.155 54.741 54.840 0.093 0.000 1.015 281 L CB 0.150 42.241 42.059 0.053 0.000 1.371 281 L HN 0.705 nan 8.230 nan 0.000 0.574 282 A N 0.421 123.297 122.820 0.095 0.000 2.466 282 A HA 0.127 4.447 4.320 -0.001 0.000 0.238 282 A C 0.468 178.092 177.584 0.066 0.000 1.074 282 A CA -0.038 52.044 52.037 0.075 0.000 0.774 282 A CB 0.093 19.145 19.000 0.087 0.000 1.015 282 A HN 0.361 nan 8.150 nan 0.000 0.498 283 N N 1.407 120.137 118.700 0.051 0.000 2.381 283 N HA 0.086 4.826 4.740 -0.001 0.000 0.241 283 N C -1.284 174.258 175.510 0.054 0.000 1.279 283 N CA -0.310 52.770 53.050 0.049 0.000 0.896 283 N CB 0.167 38.675 38.487 0.035 0.000 1.118 283 N HN 0.444 nan 8.380 nan 0.000 0.438 284 P HA -0.303 nan 4.420 nan 0.000 0.260 284 P C -0.470 176.873 177.300 0.072 0.000 0.769 284 P CA 2.056 65.196 63.100 0.066 0.000 1.028 284 P CB -0.279 31.451 31.700 0.050 0.000 0.818 285 V N -8.426 111.524 119.914 0.060 0.000 3.225 285 V HA 0.709 4.828 4.120 -0.001 0.000 0.293 285 V C -3.066 173.067 176.094 0.065 0.000 1.405 285 V CA -1.801 60.534 62.300 0.058 0.000 1.038 285 V CB 1.690 33.530 31.823 0.028 0.000 1.123 285 V HN 0.033 nan 8.190 nan 0.000 0.447 286 P HA 0.898 nan 4.420 nan 0.000 0.288 286 P C -0.209 177.094 177.300 0.006 0.000 1.300 286 P CA 0.743 63.885 63.100 0.069 0.000 0.910 286 P CB 1.388 33.184 31.700 0.159 0.000 1.256 293 A N 0.581 123.371 122.820 -0.049 0.000 2.255 293 A HA 0.226 4.546 4.320 -0.001 0.000 0.218 293 A C 2.203 179.759 177.584 -0.047 0.000 1.175 293 A CA 4.163 56.166 52.037 -0.055 0.000 0.682 293 A CB -0.797 18.139 19.000 -0.107 0.000 0.784 293 A HN 1.947 nan 8.150 nan 0.000 0.482 294 R N -2.448 118.029 120.500 -0.038 0.000 3.319 294 R HA 0.575 4.914 4.340 -0.001 0.000 0.126 294 R C 1.745 178.037 176.300 -0.014 0.000 1.797 294 R CA 1.155 57.241 56.100 -0.022 0.000 1.391 294 R CB -0.861 29.428 30.300 -0.020 0.000 1.312 294 R HN 0.739 nan 8.270 nan 0.000 0.455 295 E N 1.181 121.374 120.200 -0.012 0.000 2.401 295 E HA 0.420 4.770 4.350 -0.001 0.000 0.203 295 E C 0.912 177.507 176.600 -0.008 0.000 1.229 295 E CA 0.748 57.144 56.400 -0.007 0.000 1.000 295 E CB -1.164 28.533 29.700 -0.005 0.000 1.052 295 E HN 1.174 nan 8.360 nan 0.000 0.497 296 A N -0.317 122.496 122.820 -0.011 0.000 2.713 296 A HA 0.635 4.955 4.320 -0.001 0.000 0.296 296 A C 1.454 179.034 177.584 -0.007 0.000 1.255 296 A CA 0.578 52.608 52.037 -0.012 0.000 0.955 296 A CB -0.810 18.177 19.000 -0.021 0.000 1.149 296 A HN 1.618 nan 8.150 nan 0.000 0.538 297 G N -0.386 108.416 108.800 0.002 0.000 2.601 297 G HA2 0.390 4.350 3.960 -0.001 0.000 0.252 297 G HA3 0.390 4.350 3.960 -0.001 0.000 0.252 297 G C 0.475 175.389 174.900 0.024 0.000 1.294 297 G CA 0.502 45.611 45.100 0.015 0.000 0.912 297 G HN 2.607 nan 8.290 nan 0.000 0.574 298 A N -3.632 119.215 122.820 0.044 0.000 2.435 298 A HA 0.319 4.639 4.320 -0.001 0.000 0.686 298 A C 0.505 178.154 177.584 0.109 0.000 0.138 298 A CA 0.595 52.668 52.037 0.060 0.000 0.025 298 A CB -1.274 17.741 19.000 0.024 0.000 3.974 298 A HN 2.411 nan 8.150 nan 0.000 0.548 299 F N 2.454 122.380 119.950 -0.040 0.000 2.014 299 F HA 0.244 4.770 4.527 -0.001 0.000 0.295 299 F C 1.131 176.929 175.800 -0.003 0.000 1.145 299 F CA 2.154 60.134 58.000 -0.033 0.000 1.178 299 F CB 0.029 38.992 39.000 -0.062 0.000 0.972 299 F HN 0.599 nan 8.300 nan 0.000 0.476 300 I N 0.472 120.973 120.570 -0.114 0.000 2.433 300 I HA 0.321 4.490 4.170 -0.001 0.000 0.292 300 I C -1.305 174.840 176.117 0.046 0.000 1.001 300 I CA -0.825 60.384 61.300 -0.152 0.000 1.119 300 I CB 2.094 40.032 38.000 -0.104 0.000 1.289 300 I HN -0.380 nan 8.210 nan 0.000 0.438 301 V N 5.642 125.589 119.914 0.055 0.000 2.357 301 V HA 0.591 4.710 4.120 -0.001 0.000 0.281 301 V C 0.005 176.179 176.094 0.133 0.000 1.015 301 V CA -0.510 61.853 62.300 0.106 0.000 0.827 301 V CB 1.339 33.185 31.823 0.037 0.000 1.018 301 V HN 0.797 nan 8.190 nan 0.000 0.432 302 A N 3.585 126.545 122.820 0.233 0.000 2.304 302 A HA 0.867 5.187 4.320 -0.001 0.000 0.323 302 A C 0.402 178.055 177.584 0.116 0.000 1.195 302 A CA -0.232 51.880 52.037 0.125 0.000 0.826 302 A CB 1.168 20.160 19.000 -0.013 0.000 1.184 302 A HN 0.844 nan 8.150 nan 0.000 0.496 303 T N -0.691 113.913 114.554 0.082 0.000 2.923 303 T HA 0.581 4.931 4.350 -0.001 0.000 0.281 303 T C 1.120 175.857 174.700 0.061 0.000 0.995 303 T CA 0.095 62.260 62.100 0.108 0.000 0.985 303 T CB 1.447 70.444 68.868 0.215 0.000 1.114 303 T HN 0.836 nan 8.240 nan 0.000 0.548 304 G N -0.776 108.068 108.800 0.074 0.000 2.603 304 G HA2 0.357 4.316 3.960 -0.001 0.000 0.214 304 G HA3 0.357 4.316 3.960 -0.001 0.000 0.214 304 G C 0.936 175.863 174.900 0.046 0.000 1.140 304 G CA 0.186 45.311 45.100 0.041 0.000 0.800 304 G HN 1.114 nan 8.290 nan 0.000 0.533 305 R N 0.604 121.158 120.500 0.090 0.000 2.623 305 R HA 0.465 4.804 4.340 -0.001 0.000 0.271 305 R C 0.832 177.122 176.300 -0.016 0.000 1.043 305 R CA 0.442 56.568 56.100 0.043 0.000 1.083 305 R CB -0.084 nan 30.300 nan 0.000 0.974 305 R HN 0.251 nan 8.270 nan 0.000 0.436 306 S N 0.716 116.400 115.700 -0.027 0.000 3.983 306 S HA 0.172 4.641 4.470 -0.001 0.000 0.194 306 S C -0.557 173.999 174.600 -0.074 0.000 1.464 306 S CA -0.143 58.051 58.200 -0.009 0.000 1.021 306 S CB -0.261 62.971 63.200 0.055 0.000 1.424 306 S HN 0.753 nan 8.310 nan 0.000 0.473 307 D N -0.067 120.214 120.400 -0.199 0.000 2.181 307 D HA 0.164 4.803 4.640 -0.001 0.000 0.282 307 D C -0.256 175.761 176.300 -0.472 0.000 1.244 307 D CA 0.403 54.127 54.000 -0.459 0.000 1.190 307 D CB 0.378 40.622 40.800 -0.927 0.000 1.845 307 D HN 0.584 nan 8.370 nan 0.000 0.485 308 H N 0.376 119.462 119.070 0.026 0.000 2.864 308 H HA 0.505 5.060 4.556 -0.001 0.000 0.354 308 H C -2.118 173.215 175.328 0.008 0.000 1.208 308 H CA -1.611 54.448 56.048 0.018 0.000 1.191 308 H CB 0.708 30.481 29.762 0.018 0.000 1.889 308 H HN -0.154 nan 8.280 nan 0.000 0.574 309 P HA -0.089 nan 4.420 nan 0.000 0.269 309 P C -0.545 176.779 177.300 0.041 0.000 1.217 309 P CA 0.031 63.164 63.100 0.055 0.000 0.783 309 P CB 0.329 32.050 31.700 0.034 0.000 0.898 310 N N -0.207 118.489 118.700 -0.007 0.000 2.648 310 N HA -0.179 4.561 4.740 -0.001 0.000 0.265 310 N C -0.176 175.305 175.510 -0.049 0.000 1.100 310 N CA 0.733 53.760 53.050 -0.037 0.000 0.715 310 N CB -1.104 37.370 38.487 -0.021 0.000 0.881 310 N HN 0.633 nan 8.380 nan 0.000 0.548 311 Q N 0.620 120.380 119.800 -0.066 0.000 2.349 311 Q HA 0.332 4.672 4.340 -0.001 0.000 0.254 311 Q C -0.593 175.330 176.000 -0.128 0.000 0.980 311 Q CA -0.458 55.303 55.803 -0.069 0.000 0.924 311 Q CB 0.742 29.444 28.738 -0.061 0.000 1.209 311 Q HN 0.182 nan 8.270 nan 0.000 0.445 312 V N 5.429 125.255 119.914 -0.146 0.000 2.356 312 V HA 0.217 4.336 4.120 -0.001 0.000 0.258 312 V C -0.155 175.867 176.094 -0.120 0.000 1.065 312 V CA -0.417 61.770 62.300 -0.188 0.000 0.935 312 V CB 0.400 32.045 31.823 -0.296 0.000 1.061 312 V HN 0.667 nan 8.190 nan 0.000 0.484 313 N N 3.722 122.351 118.700 -0.118 0.000 2.225 313 N HA 0.361 5.101 4.740 -0.001 0.000 0.298 313 N C 0.780 176.246 175.510 -0.073 0.000 1.076 313 N CA -0.632 52.373 53.050 -0.076 0.000 0.792 313 N CB 1.670 40.122 38.487 -0.058 0.000 1.498 313 N HN 0.275 nan 8.380 nan 0.000 0.474 314 N N 1.219 119.920 118.700 0.000 0.000 2.184 314 N HA -0.162 4.578 4.740 -0.001 0.000 0.190 314 N C 1.311 176.818 175.510 -0.005 0.000 1.011 314 N CA 0.597 53.698 53.050 0.084 0.000 0.867 314 N CB -0.201 38.427 38.487 0.236 0.000 0.993 314 N HN 0.532 nan 8.380 nan 0.000 0.433 315 L N 0.366 121.516 121.223 -0.123 0.000 2.129 315 L HA -0.110 4.230 4.340 -0.001 0.000 0.212 315 L C 1.555 178.118 176.870 -0.511 0.000 1.087 315 L CA 1.344 55.896 54.840 -0.479 0.000 0.757 315 L CB -0.591 41.272 42.059 -0.326 0.000 0.896 315 L HN 0.147 nan 8.230 nan 0.000 0.434 316 L N -1.258 119.759 121.223 -0.344 0.000 2.362 316 L HA -0.085 4.255 4.340 -0.001 0.000 0.219 316 L C 2.252 178.939 176.870 -0.305 0.000 1.134 316 L CA 1.306 55.919 54.840 -0.378 0.000 0.807 316 L CB -0.723 41.152 42.059 -0.307 0.000 0.927 316 L HN 0.351 nan 8.230 nan 0.000 0.447 317 A N -0.883 121.805 122.820 -0.220 0.000 1.969 317 A HA 0.061 4.380 4.320 -0.001 0.000 0.205 317 A C 1.912 179.441 177.584 -0.092 0.000 1.364 317 A CA 0.418 52.401 52.037 -0.090 0.000 0.756 317 A CB -0.628 18.398 19.000 0.043 0.000 0.988 317 A HN 0.327 nan 8.150 nan 0.000 0.490 318 F N 1.000 120.896 119.950 -0.091 0.000 2.134 318 F HA 0.069 4.595 4.527 -0.001 0.000 0.299 318 F C -0.662 175.016 175.800 -0.203 0.000 1.097 318 F CA 1.117 58.965 58.000 -0.253 0.000 1.264 318 F CB -2.231 36.654 39.000 -0.191 0.000 1.001 318 F HN 0.093 nan 8.300 nan 0.000 0.479 319 P HA -0.107 nan 4.420 nan 0.000 0.213 319 P C 2.087 179.441 177.300 0.091 0.000 1.170 319 P CA 2.654 65.704 63.100 -0.084 0.000 0.902 319 P CB -0.526 31.008 31.700 -0.277 0.000 0.789 320 G N -0.795 108.058 108.800 0.089 0.000 2.402 320 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.216 320 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.216 320 G C 0.864 175.853 174.900 0.148 0.000 1.162 320 G CA 0.268 45.468 45.100 0.166 0.000 0.777 320 G HN 0.198 nan 8.290 nan 0.000 0.539 324 G N 1.176 110.185 108.800 0.349 0.000 2.421 324 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 324 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 324 G C 1.457 176.432 174.900 0.125 0.000 1.171 324 G CA 1.314 46.532 45.100 0.197 0.000 0.775 324 G HN 0.407 nan 8.290 nan 0.000 0.543 325 A N -0.075 122.812 122.820 0.111 0.000 1.930 325 A HA 0.128 4.448 4.320 -0.001 0.000 0.217 325 A C 2.582 180.225 177.584 0.099 0.000 1.175 325 A CA 1.740 53.831 52.037 0.091 0.000 0.627 325 A CB -0.540 18.514 19.000 0.090 0.000 0.815 325 A HN 0.257 nan 8.150 nan 0.000 0.443 326 V N -0.140 119.848 119.914 0.122 0.000 2.427 326 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 326 V C 2.474 178.654 176.094 0.143 0.000 1.051 326 V CA 2.221 64.604 62.300 0.138 0.000 1.048 326 V CB -0.554 31.353 31.823 0.140 0.000 0.666 326 V HN 0.768 nan 8.190 nan 0.000 0.456 327 E N 0.796 121.094 120.200 0.164 0.000 2.047 327 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 327 E C 2.357 178.992 176.600 0.059 0.000 0.987 327 E CA 1.625 58.117 56.400 0.154 0.000 0.799 327 E CB -0.142 29.691 29.700 0.221 0.000 0.752 327 E HN 0.585 nan 8.360 nan 0.000 0.449 328 K N 0.893 121.320 120.400 0.044 0.000 2.283 328 K HA -0.047 4.273 4.320 -0.001 0.000 0.202 328 K C 1.634 178.225 176.600 -0.016 0.000 1.048 328 K CA 1.206 57.496 56.287 0.005 0.000 0.948 328 K CB -0.569 31.936 32.500 0.008 0.000 0.742 328 K HN 0.329 nan 8.250 nan 0.000 0.458 329 R N -0.894 119.602 120.500 -0.007 0.000 3.922 329 R HA -0.169 4.171 4.340 -0.001 0.000 0.447 329 R C 0.443 176.748 176.300 0.009 0.000 1.035 329 R CA 1.016 57.095 56.100 -0.035 0.000 1.289 329 R CB -2.485 27.712 30.300 -0.171 0.000 1.906 329 R HN 0.731 nan 8.270 nan 0.000 0.540 330 S N 0.094 115.808 115.700 0.023 0.000 2.693 330 S HA 0.473 4.942 4.470 -0.001 0.000 0.276 330 S C -0.043 174.593 174.600 0.060 0.000 1.192 330 S CA -0.936 57.285 58.200 0.036 0.000 0.994 330 S CB 1.705 64.920 63.200 0.026 0.000 1.012 330 S HN 0.226 nan 8.310 nan 0.000 0.550 331 K N 0.731 121.169 120.400 0.063 0.000 2.436 331 K HA 0.195 4.515 4.320 -0.001 0.000 0.275 331 K C -0.208 176.444 176.600 0.087 0.000 0.999 331 K CA 0.068 56.403 56.287 0.079 0.000 0.980 331 K CB 0.098 32.640 32.500 0.071 0.000 0.919 331 K HN 0.520 nan 8.250 nan 0.000 0.484 332 I N 3.012 123.653 120.570 0.117 0.000 2.618 332 I HA -0.058 4.111 4.170 -0.001 0.000 0.284 332 I C 0.973 177.161 176.117 0.119 0.000 1.146 332 I CA 0.363 61.746 61.300 0.138 0.000 1.425 332 I CB 0.366 38.493 38.000 0.213 0.000 1.383 332 I HN 0.741 nan 8.210 nan 0.000 0.562 333 T N 1.437 116.050 114.554 0.098 0.000 2.940 333 T HA 0.188 4.538 4.350 -0.001 0.000 0.288 333 T C 0.775 175.513 174.700 0.064 0.000 1.045 333 T CA -0.843 61.299 62.100 0.070 0.000 1.018 333 T CB 2.165 71.059 68.868 0.044 0.000 1.151 333 T HN 0.405 nan 8.240 nan 0.000 0.529 334 K N 0.952 121.366 120.400 0.022 0.000 2.032 334 K HA -0.081 4.238 4.320 -0.001 0.000 0.209 334 K C 1.164 177.749 176.600 -0.026 0.000 1.048 334 K CA 1.378 57.645 56.287 -0.033 0.000 0.927 334 K CB -1.370 31.080 32.500 -0.083 0.000 0.712 334 K HN 0.740 nan 8.250 nan 0.000 0.441 338 L N 0.147 121.431 121.223 0.101 0.000 2.156 338 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 338 L C 2.480 179.391 176.870 0.067 0.000 1.095 338 L CA 1.280 56.165 54.840 0.075 0.000 0.770 338 L CB -0.322 41.730 42.059 -0.011 0.000 0.914 338 L HN 0.218 nan 8.230 nan 0.000 0.439 339 S N 0.380 116.110 115.700 0.050 0.000 2.368 339 S HA -0.300 4.169 4.470 -0.001 0.000 0.226 339 S C 2.223 176.849 174.600 0.044 0.000 1.044 339 S CA 1.598 59.820 58.200 0.035 0.000 1.062 339 S CB -0.416 62.798 63.200 0.024 0.000 0.931 339 S HN 0.538 nan 8.310 nan 0.000 0.440 340 A N 1.055 123.914 122.820 0.066 0.000 1.883 340 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 340 A C 2.378 179.996 177.584 0.057 0.000 1.186 340 A CA 1.796 53.869 52.037 0.060 0.000 0.624 340 A CB -1.065 17.988 19.000 0.088 0.000 0.822 340 A HN 0.345 nan 8.150 nan 0.000 0.444 341 V N 0.175 120.148 119.914 0.098 0.000 2.287 341 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 341 V C 2.632 178.760 176.094 0.056 0.000 1.053 341 V CA 2.290 64.648 62.300 0.096 0.000 1.027 341 V CB -0.726 31.196 31.823 0.165 0.000 0.646 341 V HN 0.549 nan 8.190 nan 0.000 0.447 342 E N -0.103 120.127 120.200 0.051 0.000 2.077 342 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 342 E C 2.344 178.951 176.600 0.012 0.000 0.989 342 E CA 1.482 57.901 56.400 0.031 0.000 0.800 342 E CB -0.321 29.395 29.700 0.026 0.000 0.746 342 E HN 0.577 nan 8.360 nan 0.000 0.452 343 A N 1.089 123.913 122.820 0.007 0.000 1.898 343 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 343 A C 2.271 179.837 177.584 -0.031 0.000 1.181 343 A CA 0.965 52.996 52.037 -0.009 0.000 0.620 343 A CB -0.564 18.432 19.000 -0.007 0.000 0.819 343 A HN 0.167 nan 8.150 nan 0.000 0.442 344 I N -0.222 120.324 120.570 -0.039 0.000 2.226 344 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 344 I C 2.954 179.037 176.117 -0.056 0.000 1.100 344 I CA 1.106 62.363 61.300 -0.073 0.000 1.374 344 I CB -0.398 37.553 38.000 -0.083 0.000 1.057 344 I HN 0.351 nan 8.210 nan 0.000 0.413 345 A N 0.471 123.276 122.820 -0.025 0.000 1.933 345 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 345 A C 2.439 180.013 177.584 -0.017 0.000 1.175 345 A CA 1.394 53.422 52.037 -0.014 0.000 0.628 345 A CB -0.502 18.504 19.000 0.011 0.000 0.814 345 A HN 0.285 nan 8.150 nan 0.000 0.444 346 R N -0.296 120.195 120.500 -0.015 0.000 2.313 346 R HA 0.147 4.486 4.340 -0.001 0.000 0.199 346 R C 1.823 178.110 176.300 -0.022 0.000 0.958 346 R CA 0.760 56.853 56.100 -0.013 0.000 1.047 346 R CB -0.846 29.451 30.300 -0.006 0.000 0.955 346 R HN 0.639 nan 8.270 nan 0.000 0.481 347 S N -0.079 115.599 115.700 -0.038 0.000 2.607 347 S HA 0.066 4.535 4.470 -0.001 0.000 0.224 347 S C 0.831 175.403 174.600 -0.048 0.000 0.969 347 S CA 0.502 58.673 58.200 -0.049 0.000 0.927 347 S CB -0.635 62.517 63.200 -0.080 0.000 0.772 347 S HN 0.776 nan 8.310 nan 0.000 0.533 348 C N -0.822 118.455 119.300 -0.039 0.000 3.320 348 C HA 0.626 5.086 4.460 -0.001 0.000 0.335 348 C C -1.342 173.636 174.990 -0.020 0.000 1.430 348 C CA -1.145 57.853 59.018 -0.032 0.000 1.271 348 C CB 1.082 28.795 27.740 -0.045 0.000 1.609 348 C HN 0.012 nan 8.230 nan 0.000 0.457 349 E N 2.272 122.463 120.200 -0.014 0.000 2.044 349 E HA 0.450 4.800 4.350 -0.001 0.000 0.282 349 E C -2.391 174.207 176.600 -0.004 0.000 1.031 349 E CA -1.432 54.965 56.400 -0.005 0.000 0.824 349 E CB 1.134 30.834 29.700 -0.001 0.000 1.076 349 E HN 0.519 nan 8.360 nan 0.000 0.395 350 P HA 0.100 nan 4.420 nan 0.000 0.267 350 P C -0.729 176.578 177.300 0.012 0.000 1.205 350 P CA 0.286 63.389 63.100 0.005 0.000 0.765 350 P CB 0.710 32.420 31.700 0.017 0.000 0.828 351 E N 4.188 124.388 120.200 0.001 0.000 2.314 351 E HA 0.214 4.564 4.350 -0.001 0.000 0.272 351 E C -1.739 174.836 176.600 -0.042 0.000 0.884 351 E CA -2.093 54.307 56.400 0.000 0.000 0.753 351 E CB 1.595 31.294 29.700 -0.002 0.000 1.213 351 E HN 0.188 nan 8.360 nan 0.000 0.432 352 P HA -0.267 nan 4.420 nan 0.000 0.219 352 P C 0.625 177.793 177.300 -0.219 0.000 1.153 352 P CA 1.451 64.375 63.100 -0.294 0.000 0.865 352 P CB 0.347 31.708 31.700 -0.565 0.000 0.788 353 E N -1.228 118.892 120.200 -0.134 0.000 2.481 353 E HA 0.032 4.381 4.350 -0.001 0.000 0.195 353 E C 0.611 177.177 176.600 -0.056 0.000 1.047 353 E CA 0.423 56.771 56.400 -0.087 0.000 0.867 353 E CB 0.200 29.865 29.700 -0.057 0.000 0.858 353 E HN 0.332 nan 8.360 nan 0.000 0.513 354 R N 0.705 121.173 120.500 -0.053 0.000 2.985 354 R HA 0.228 4.567 4.340 -0.001 0.000 0.259 354 R C 0.925 177.201 176.300 -0.041 0.000 1.815 354 R CA 0.023 56.095 56.100 -0.047 0.000 1.278 354 R CB 0.330 30.606 30.300 -0.041 0.000 1.403 354 R HN 0.052 nan 8.270 nan 0.000 0.534 355 I N -0.879 119.668 120.570 -0.039 0.000 3.603 355 I HA 0.256 4.425 4.170 -0.001 0.000 0.297 355 I C 0.552 176.644 176.117 -0.042 0.000 1.269 355 I CA 0.476 61.766 61.300 -0.016 0.000 1.361 355 I CB 0.232 38.254 38.000 0.037 0.000 1.063 355 I HN 0.220 nan 8.210 nan 0.000 0.448 356 I N -2.324 118.200 120.570 -0.078 0.000 3.095 356 I HA 0.659 4.829 4.170 -0.001 0.000 0.310 356 I C -2.821 173.226 176.117 -0.117 0.000 1.196 356 I CA -2.432 58.807 61.300 -0.101 0.000 0.985 356 I CB 1.430 39.349 38.000 -0.135 0.000 1.250 356 I HN -0.304 nan 8.210 nan 0.000 0.446 357 P HA 0.185 nan 4.420 nan 0.000 0.271 357 P C -0.896 176.270 177.300 -0.224 0.000 1.244 357 P CA 0.000 63.003 63.100 -0.162 0.000 0.793 357 P CB 0.441 32.039 31.700 -0.169 0.000 0.984 358 E N -0.490 119.547 120.200 -0.273 0.000 2.318 358 E HA 0.348 4.698 4.350 -0.001 0.000 0.265 358 E C 1.199 177.480 176.600 -0.533 0.000 1.069 358 E CA -0.603 55.535 56.400 -0.438 0.000 0.893 358 E CB 0.509 29.872 29.700 -0.561 0.000 1.076 358 E HN 0.377 nan 8.360 nan 0.000 0.414 359 A N 1.581 124.008 122.820 -0.655 0.000 2.015 359 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 359 A C 1.368 178.755 177.584 -0.328 0.000 1.163 359 A CA 1.146 52.873 52.037 -0.516 0.000 0.646 359 A CB -0.622 18.106 19.000 -0.453 0.000 0.806 359 A HN 0.612 nan 8.150 nan 0.000 0.448 360 F N -0.122 119.868 119.950 0.066 0.000 2.773 360 F HA 0.243 4.770 4.527 -0.001 0.000 0.304 360 F C 0.699 176.599 175.800 0.167 0.000 1.129 360 F CA -1.073 57.067 58.000 0.234 0.000 1.378 360 F CB -0.711 38.423 39.000 0.224 0.000 1.095 360 F HN 0.036 nan 8.300 nan 0.000 0.565 364 V N 2.256 122.114 119.914 -0.095 0.000 2.295 364 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 364 V C 2.386 178.345 176.094 -0.224 0.000 1.049 364 V CA 2.043 64.207 62.300 -0.226 0.000 1.024 364 V CB -0.737 30.827 31.823 -0.433 0.000 0.648 364 V HN 0.710 nan 8.190 nan 0.000 0.447 365 H N -0.896 118.153 119.070 -0.035 0.000 2.389 365 H HA -0.078 4.477 4.556 -0.001 0.000 0.299 365 H C 2.276 177.642 175.328 0.062 0.000 1.081 365 H CA 1.637 57.675 56.048 -0.016 0.000 1.345 365 H CB -0.123 29.634 29.762 -0.010 0.000 1.393 365 H HN 0.286 nan 8.280 nan 0.000 0.520 366 L N 1.342 122.673 121.223 0.179 0.000 2.017 366 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 366 L C 2.027 179.006 176.870 0.181 0.000 1.073 366 L CA 1.251 56.207 54.840 0.194 0.000 0.745 366 L CB -0.365 41.777 42.059 0.138 0.000 0.894 366 L HN 0.175 nan 8.230 nan 0.000 0.432 367 N N -0.987 117.765 118.700 0.087 0.000 2.142 367 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 367 N C 1.878 177.414 175.510 0.042 0.000 1.023 367 N CA 1.516 54.593 53.050 0.046 0.000 0.852 367 N CB -0.520 37.968 38.487 0.002 0.000 0.998 367 N HN 0.184 nan 8.380 nan 0.000 0.424 368 V N 1.057 120.996 119.914 0.042 0.000 2.295 368 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 368 V C 2.125 178.278 176.094 0.098 0.000 1.049 368 V CA 1.500 63.826 62.300 0.043 0.000 1.024 368 V CB -0.803 31.026 31.823 0.009 0.000 0.648 368 V HN 0.250 nan 8.190 nan 0.000 0.447 369 Y N 1.752 122.070 120.300 0.030 0.000 2.081 369 Y HA -0.318 4.231 4.550 -0.001 0.000 0.280 369 Y C 2.647 178.569 175.900 0.037 0.000 1.163 369 Y CA 2.456 60.582 58.100 0.044 0.000 1.135 369 Y CB -0.970 37.528 38.460 0.063 0.000 0.970 369 Y HN 0.235 nan 8.280 nan 0.000 0.498 370 T N 1.072 115.548 114.554 -0.129 0.000 2.684 370 T HA -0.244 4.106 4.350 -0.001 0.000 0.267 370 T C 2.122 176.724 174.700 -0.163 0.000 1.036 370 T CA 1.831 63.793 62.100 -0.230 0.000 1.148 370 T CB -0.935 67.905 68.868 -0.046 0.000 0.863 370 T HN 0.537 nan 8.240 nan 0.000 0.436 371 A N 0.831 123.608 122.820 -0.072 0.000 1.877 371 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 371 A C 2.607 180.162 177.584 -0.049 0.000 1.186 371 A CA 1.498 53.509 52.037 -0.043 0.000 0.620 371 A CB -0.992 18.002 19.000 -0.010 0.000 0.822 371 A HN 0.362 nan 8.150 nan 0.000 0.443 372 V N -0.069 119.818 119.914 -0.045 0.000 2.358 372 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 372 V C 2.445 178.503 176.094 -0.061 0.000 1.047 372 V CA 2.230 64.516 62.300 -0.023 0.000 1.035 372 V CB -0.673 31.161 31.823 0.018 0.000 0.658 372 V HN 0.533 nan 8.190 nan 0.000 0.452 373 K N 0.199 120.505 120.400 -0.156 0.000 2.044 373 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 373 K C 2.089 178.622 176.600 -0.112 0.000 1.049 373 K CA 1.729 57.907 56.287 -0.182 0.000 0.927 373 K CB -0.609 31.667 32.500 -0.373 0.000 0.713 373 K HN 0.566 nan 8.250 nan 0.000 0.443 374 G N -0.375 108.361 108.800 -0.108 0.000 2.572 374 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.216 374 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.216 374 G C 1.078 175.953 174.900 -0.041 0.000 1.133 374 G CA 0.742 45.800 45.100 -0.070 0.000 0.791 374 G HN 0.357 nan 8.290 nan 0.000 0.538 375 S N -0.448 115.233 115.700 -0.031 0.000 2.554 375 S HA 0.671 5.140 4.470 -0.001 0.000 0.226 375 S C 1.044 175.639 174.600 -0.007 0.000 0.980 375 S CA 0.090 58.282 58.200 -0.014 0.000 0.939 375 S CB 0.695 63.892 63.200 -0.005 0.000 0.832 375 S HN 0.492 nan 8.310 nan 0.000 0.486 376 A N 0.000 122.813 122.820 -0.012 0.000 2.254 376 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 376 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 376 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 376 A HN 0.000 nan 8.150 nan 0.000 0.486