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 2wef_1_A DATA FIRST_RESID 6 DATA SEQUENCE TVLMRLVASA YSIAQKAGMI VRRVIAEGDL GIVEKTCATD LQTKADRLAQ DATA SEQUENCE MSICSSLARK FPKLTIIGEE DLPSEEVDQE LIEDSQWEEI LKQPCPSQYS DATA SEQUENCE AIKEEDLVVW VDPLDGTKEY TEGLLDNVTV LIGIAYEGKA IAGVINQPYY DATA SEQUENCE NYEAGPDAVL GRTIWGVLGL GAFGFQLKEV PAGKHIITTT RSHSNKLVTD DATA SEQUENCE CVAAMNPDAV LRVGGAGNKI IQLIEGKASA YVFASPGCKK WDTCAPEVIL DATA SEQUENCE HAVGGKLTDI HGNVLQYHKD VKHMNSAGVL ATLRNYDYYA SRVPESIKNA DATA SEQUENCE LVP 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.716 174.700 0.026 0.000 1.109 6 T CA 0.000 62.109 62.100 0.015 0.000 1.349 6 T CB 0.000 68.878 68.868 0.017 0.000 0.612 7 V N 1.452 121.385 119.914 0.031 0.000 2.252 7 V HA -0.128 4.011 4.120 0.032 0.000 0.249 7 V C 2.595 178.686 176.094 -0.006 0.000 1.056 7 V CA 2.357 64.690 62.300 0.054 0.000 1.022 7 V CB -0.933 30.913 31.823 0.037 0.000 0.641 7 V HN 0.834 nan 8.190 nan 0.000 0.445 8 L N -0.623 120.574 121.223 -0.044 0.000 2.012 8 L HA -0.192 4.167 4.340 0.032 0.000 0.210 8 L C 2.306 179.144 176.870 -0.053 0.000 1.073 8 L CA 2.213 57.004 54.840 -0.081 0.000 0.748 8 L CB -0.488 41.524 42.059 -0.077 0.000 0.891 8 L HN 0.195 nan 8.230 nan 0.000 0.431 9 M N -1.131 118.458 119.600 -0.019 0.000 2.254 9 M HA -0.082 4.418 4.480 0.032 0.000 0.265 9 M C 2.328 178.599 176.300 -0.048 0.000 1.066 9 M CA 1.152 56.431 55.300 -0.036 0.000 1.123 9 M CB -1.328 31.253 32.600 -0.030 0.000 1.388 9 M HN 0.319 nan 8.290 nan 0.000 0.425 10 R N 0.818 121.322 120.500 0.008 0.000 2.092 10 R HA -0.139 4.220 4.340 0.032 0.000 0.231 10 R C 2.160 178.547 176.300 0.145 0.000 1.119 10 R CA 1.109 57.254 56.100 0.076 0.000 0.970 10 R CB -0.625 29.758 30.300 0.138 0.000 0.864 10 R HN 0.293 nan 8.270 nan 0.000 0.440 11 L N 0.868 122.107 121.223 0.027 0.000 2.012 11 L HA -0.150 4.209 4.340 0.032 0.000 0.210 11 L C 2.224 179.042 176.870 -0.086 0.000 1.073 11 L CA 1.602 56.319 54.840 -0.205 0.000 0.748 11 L CB -0.597 41.119 42.059 -0.572 0.000 0.891 11 L HN -0.067 nan 8.230 nan 0.000 0.431 12 V N 0.078 119.947 119.914 -0.075 0.000 2.343 12 V HA -0.271 3.868 4.120 0.032 0.000 0.247 12 V C 2.800 178.850 176.094 -0.072 0.000 1.051 12 V CA 1.629 63.895 62.300 -0.055 0.000 1.036 12 V CB -1.412 30.377 31.823 -0.056 0.000 0.654 12 V HN 0.618 nan 8.190 nan 0.000 0.451 13 A N -0.383 122.375 122.820 -0.104 0.000 1.930 13 A HA -0.179 4.160 4.320 0.032 0.000 0.217 13 A C 2.474 180.100 177.584 0.070 0.000 1.175 13 A CA 2.156 54.137 52.037 -0.094 0.000 0.627 13 A CB -0.596 18.329 19.000 -0.125 0.000 0.815 13 A HN 0.515 nan 8.150 nan 0.000 0.443 14 S N -0.028 115.733 115.700 0.102 0.000 2.368 14 S HA 0.015 4.504 4.470 0.032 0.000 0.224 14 S C 2.305 176.983 174.600 0.131 0.000 1.029 14 S CA 1.035 59.326 58.200 0.151 0.000 0.988 14 S CB -0.448 62.916 63.200 0.274 0.000 0.838 14 S HN 0.787 nan 8.310 nan 0.000 0.462 15 A N 0.520 123.400 122.820 0.100 0.000 1.972 15 A HA -0.128 4.211 4.320 0.032 0.000 0.219 15 A C 1.916 179.555 177.584 0.091 0.000 1.169 15 A CA 1.484 53.565 52.037 0.073 0.000 0.635 15 A CB -0.885 18.141 19.000 0.043 0.000 0.810 15 A HN 0.582 nan 8.150 nan 0.000 0.446 16 Y N 1.149 121.444 120.300 -0.007 0.000 2.114 16 Y HA -0.205 4.364 4.550 0.032 0.000 0.284 16 Y C 2.773 178.656 175.900 -0.028 0.000 1.143 16 Y CA 2.090 60.184 58.100 -0.010 0.000 1.135 16 Y CB -0.338 38.109 38.460 -0.021 0.000 0.980 16 Y HN 0.305 nan 8.280 nan 0.000 0.499 17 S N 0.415 116.247 115.700 0.221 0.000 2.383 17 S HA -0.158 4.331 4.470 0.032 0.000 0.227 17 S C 2.021 176.616 174.600 -0.008 0.000 1.026 17 S CA 1.559 59.814 58.200 0.092 0.000 0.981 17 S CB -0.456 62.816 63.200 0.120 0.000 0.818 17 S HN 0.470 nan 8.310 nan 0.000 0.472 18 I N 1.640 122.216 120.570 0.010 0.000 2.252 18 I HA -0.189 4.000 4.170 0.032 0.000 0.245 18 I C 2.683 178.768 176.117 -0.054 0.000 1.102 18 I CA 1.064 62.357 61.300 -0.011 0.000 1.385 18 I CB -0.453 37.559 38.000 0.021 0.000 1.064 18 I HN 0.268 nan 8.210 nan 0.000 0.414 19 A N 0.131 122.902 122.820 -0.082 0.000 1.933 19 A HA -0.239 4.100 4.320 0.032 0.000 0.218 19 A C 2.259 179.747 177.584 -0.162 0.000 1.175 19 A CA 1.434 53.400 52.037 -0.119 0.000 0.628 19 A CB -0.545 18.372 19.000 -0.138 0.000 0.814 19 A HN 0.458 nan 8.150 nan 0.000 0.444 20 Q N -0.788 118.885 119.800 -0.212 0.000 2.084 20 Q HA -0.220 4.140 4.340 0.032 0.000 0.202 20 Q C 2.166 178.086 176.000 -0.133 0.000 0.978 20 Q CA 1.751 57.430 55.803 -0.206 0.000 0.844 20 Q CB -0.178 28.418 28.738 -0.237 0.000 0.898 20 Q HN 0.612 nan 8.270 nan 0.000 0.426 21 K N 1.103 121.444 120.400 -0.098 0.000 2.057 21 K HA -0.118 4.221 4.320 0.032 0.000 0.207 21 K C 1.846 178.402 176.600 -0.073 0.000 1.049 21 K CA 1.433 57.677 56.287 -0.071 0.000 0.931 21 K CB -0.428 32.043 32.500 -0.048 0.000 0.714 21 K HN 0.157 nan 8.250 nan 0.000 0.440 22 A N 0.267 123.039 122.820 -0.079 0.000 1.908 22 A HA -0.059 4.280 4.320 0.032 0.000 0.218 22 A C 2.453 179.977 177.584 -0.099 0.000 1.181 22 A CA 1.971 53.958 52.037 -0.083 0.000 0.627 22 A CB -1.489 17.461 19.000 -0.084 0.000 0.818 22 A HN 0.516 nan 8.150 nan 0.000 0.445 23 G N -0.800 107.930 108.800 -0.117 0.000 2.418 23 G HA2 -0.232 3.747 3.960 0.032 0.000 0.217 23 G HA3 -0.232 3.747 3.960 0.032 0.000 0.217 23 G C 1.641 176.458 174.900 -0.139 0.000 1.158 23 G CA 1.196 46.211 45.100 -0.141 0.000 0.771 23 G HN 0.468 nan 8.290 nan 0.000 0.545 24 M N -0.100 119.434 119.600 -0.110 0.000 2.108 24 M HA 0.011 4.510 4.480 0.032 0.000 0.261 24 M C 2.537 178.803 176.300 -0.056 0.000 1.066 24 M CA 1.250 56.500 55.300 -0.084 0.000 1.107 24 M CB -0.329 32.233 32.600 -0.064 0.000 1.356 24 M HN 0.210 nan 8.290 nan 0.000 0.406 25 I N -0.801 119.739 120.570 -0.049 0.000 2.252 25 I HA -0.248 3.942 4.170 0.032 0.000 0.245 25 I C 2.285 178.402 176.117 -0.000 0.000 1.102 25 I CA 0.939 62.224 61.300 -0.024 0.000 1.385 25 I CB -0.380 37.600 38.000 -0.033 0.000 1.064 25 I HN 0.052 nan 8.210 nan 0.000 0.414 26 V N 0.979 120.876 119.914 -0.029 0.000 2.287 26 V HA -0.304 3.835 4.120 0.032 0.000 0.248 26 V C 2.560 178.750 176.094 0.160 0.000 1.053 26 V CA 1.968 64.276 62.300 0.014 0.000 1.027 26 V CB -0.763 31.001 31.823 -0.098 0.000 0.646 26 V HN 0.388 nan 8.190 nan 0.000 0.447 27 R N -0.567 119.945 120.500 0.020 0.000 2.115 27 R HA -0.109 4.250 4.340 0.032 0.000 0.230 27 R C 2.507 178.874 176.300 0.111 0.000 1.111 27 R CA 1.291 57.422 56.100 0.051 0.000 0.976 27 R CB -0.347 29.855 30.300 -0.163 0.000 0.870 27 R HN 0.437 nan 8.270 nan 0.000 0.445 28 R N 0.894 121.431 120.500 0.062 0.000 2.075 28 R HA -0.093 4.266 4.340 0.032 0.000 0.232 28 R C 2.051 178.395 176.300 0.073 0.000 1.126 28 R CA 1.120 57.252 56.100 0.054 0.000 0.963 28 R CB -0.108 30.208 30.300 0.027 0.000 0.858 28 R HN 0.014 nan 8.270 nan 0.000 0.435 29 V N 1.475 121.452 119.914 0.104 0.000 2.287 29 V HA -0.295 3.845 4.120 0.032 0.000 0.248 29 V C 2.429 178.574 176.094 0.085 0.000 1.053 29 V CA 1.611 63.979 62.300 0.113 0.000 1.027 29 V CB -0.413 31.513 31.823 0.171 0.000 0.646 29 V HN 0.350 nan 8.190 nan 0.000 0.447 30 I N 0.462 121.096 120.570 0.107 0.000 2.226 30 I HA -0.231 3.958 4.170 0.032 0.000 0.245 30 I C 2.696 178.828 176.117 0.025 0.000 1.100 30 I CA 1.970 63.271 61.300 0.003 0.000 1.374 30 I CB -1.438 36.569 38.000 0.012 0.000 1.057 30 I HN 0.338 nan 8.210 nan 0.000 0.413 31 A N 0.343 123.204 122.820 0.069 0.000 1.972 31 A HA -0.198 4.141 4.320 0.032 0.000 0.219 31 A C 2.129 179.732 177.584 0.032 0.000 1.169 31 A CA 1.506 53.578 52.037 0.057 0.000 0.635 31 A CB -0.525 18.513 19.000 0.063 0.000 0.810 31 A HN 0.518 nan 8.150 nan 0.000 0.446 32 E N -1.959 118.258 120.200 0.028 0.000 2.442 32 E HA 0.243 4.612 4.350 0.032 0.000 0.195 32 E C 1.279 177.883 176.600 0.007 0.000 1.030 32 E CA 0.296 56.707 56.400 0.018 0.000 0.869 32 E CB -0.034 29.678 29.700 0.021 0.000 0.857 32 E HN 0.730 nan 8.360 nan 0.000 0.505 33 G N 2.300 111.098 108.800 -0.004 0.000 2.179 33 G HA2 -0.267 3.712 3.960 0.032 0.000 0.260 33 G HA3 -0.267 3.712 3.960 0.032 0.000 0.260 33 G C -0.034 174.853 174.900 -0.022 0.000 0.977 33 G CA 0.473 45.560 45.100 -0.020 0.000 0.641 33 G HN 0.319 nan 8.290 nan 0.000 0.533 34 D N 0.162 120.557 120.400 -0.009 0.000 2.453 34 D HA 0.557 5.216 4.640 0.032 0.000 0.238 34 D C 1.278 177.582 176.300 0.005 0.000 1.088 34 D CA -0.801 53.196 54.000 -0.005 0.000 0.854 34 D CB 0.775 41.576 40.800 0.003 0.000 1.076 34 D HN -0.085 nan 8.370 nan 0.000 0.533 35 L N 2.916 124.137 121.223 -0.004 0.000 2.492 35 L HA 0.274 4.633 4.340 0.032 0.000 0.223 35 L C 1.849 178.747 176.870 0.047 0.000 1.132 35 L CA 0.643 55.498 54.840 0.025 0.000 0.850 35 L CB -0.771 41.279 42.059 -0.014 0.000 0.966 35 L HN 0.792 nan 8.230 nan 0.000 0.454 36 G N 0.932 109.748 108.800 0.027 0.000 2.371 36 G HA2 -0.307 3.673 3.960 0.032 0.000 0.299 36 G HA3 -0.307 3.673 3.960 0.032 0.000 0.299 36 G C 0.327 175.246 174.900 0.032 0.000 1.014 36 G CA 0.088 45.203 45.100 0.026 0.000 1.097 36 G HN 0.336 nan 8.290 nan 0.000 0.512 37 I N -0.412 120.176 120.570 0.030 0.000 2.533 37 I HA 0.234 4.423 4.170 0.032 0.000 0.284 37 I C 0.727 176.862 176.117 0.029 0.000 1.109 37 I CA -0.236 61.086 61.300 0.036 0.000 1.412 37 I CB 1.048 39.066 38.000 0.031 0.000 1.396 37 I HN -0.056 nan 8.210 nan 0.000 0.543 38 V N 6.744 126.677 119.914 0.032 0.000 2.495 38 V HA 0.231 4.370 4.120 0.032 0.000 0.298 38 V C 0.116 176.231 176.094 0.034 0.000 1.031 38 V CA -0.796 61.521 62.300 0.028 0.000 0.871 38 V CB 1.714 33.550 31.823 0.023 0.000 0.988 38 V HN 0.663 nan 8.190 nan 0.000 0.432 39 E N 3.748 123.968 120.200 0.033 0.000 2.313 39 E HA 0.263 4.633 4.350 0.032 0.000 0.276 39 E C -0.096 176.528 176.600 0.040 0.000 1.031 39 E CA -0.276 56.148 56.400 0.040 0.000 0.857 39 E CB 1.798 31.520 29.700 0.037 0.000 1.040 39 E HN 0.548 nan 8.360 nan 0.000 0.408 40 K N 0.783 121.212 120.400 0.048 0.000 2.878 40 K HA 0.007 4.346 4.320 0.032 0.000 0.204 40 K C 2.019 178.649 176.600 0.050 0.000 1.093 40 K CA 0.812 57.128 56.287 0.047 0.000 1.250 40 K CB -0.262 32.269 32.500 0.052 0.000 1.692 40 K HN 0.508 nan 8.250 nan 0.000 0.470 41 T N -1.346 113.244 114.554 0.059 0.000 3.067 41 T HA 0.055 4.424 4.350 0.032 0.000 0.261 41 T C 1.125 175.859 174.700 0.056 0.000 1.110 41 T CA 0.267 62.400 62.100 0.056 0.000 1.113 41 T CB -0.872 68.032 68.868 0.060 0.000 0.917 41 T HN 0.554 nan 8.240 nan 0.000 0.499 42 C N -1.794 117.545 119.300 0.064 0.000 3.233 42 C HA 0.860 5.339 4.460 0.032 0.000 0.358 42 C C 1.591 176.621 174.990 0.067 0.000 1.461 42 C CA -0.697 58.360 59.018 0.063 0.000 1.180 42 C CB 1.067 28.851 27.740 0.073 0.000 1.604 42 C HN 0.241 nan 8.230 nan 0.000 0.437 43 A N -0.033 122.822 122.820 0.059 0.000 2.167 43 A HA 0.200 4.539 4.320 0.032 0.000 0.214 43 A C 1.711 179.332 177.584 0.061 0.000 1.151 43 A CA 2.082 54.149 52.037 0.050 0.000 0.735 43 A CB -0.965 18.056 19.000 0.034 0.000 0.802 43 A HN 1.830 nan 8.150 nan 0.000 0.467 44 T N -3.649 110.961 114.554 0.092 0.000 3.069 44 T HA 0.192 4.561 4.350 0.032 0.000 0.252 44 T C -0.085 174.770 174.700 0.259 0.000 1.053 44 T CA 0.417 62.592 62.100 0.126 0.000 0.964 44 T CB -0.022 68.895 68.868 0.083 0.000 1.005 44 T HN 0.183 nan 8.240 nan 0.000 0.532 45 D N 1.272 121.777 120.400 0.175 0.000 2.432 45 D HA 0.432 5.091 4.640 0.032 0.000 0.265 45 D C -0.526 175.836 176.300 0.102 0.000 1.160 45 D CA -0.581 53.508 54.000 0.147 0.000 0.911 45 D CB 0.059 40.926 40.800 0.112 0.000 1.052 45 D HN 0.348 nan 8.370 nan 0.000 0.508 46 L N 1.448 122.731 121.223 0.101 0.000 2.313 46 L HA 0.596 4.955 4.340 0.032 0.000 0.268 46 L C -0.150 176.756 176.870 0.059 0.000 1.010 46 L CA -0.987 53.899 54.840 0.076 0.000 0.814 46 L CB 2.200 44.308 42.059 0.081 0.000 1.304 46 L HN 0.225 nan 8.230 nan 0.000 0.441 47 Q N 1.121 120.949 119.800 0.047 0.000 2.285 47 Q HA 0.433 4.793 4.340 0.032 0.000 0.269 47 Q C -1.207 174.817 176.000 0.041 0.000 1.030 47 Q CA -0.485 55.335 55.803 0.029 0.000 0.788 47 Q CB 2.531 31.276 28.738 0.012 0.000 1.266 47 Q HN 0.806 nan 8.270 nan 0.000 0.438 48 T N -0.553 114.032 114.554 0.051 0.000 2.938 48 T HA 0.335 4.704 4.350 0.032 0.000 0.285 48 T C 0.899 175.631 174.700 0.054 0.000 1.028 48 T CA -0.676 61.474 62.100 0.083 0.000 1.005 48 T CB 1.466 70.449 68.868 0.191 0.000 1.157 48 T HN 0.702 nan 8.240 nan 0.000 0.550 49 K N 0.004 120.443 120.400 0.065 0.000 2.152 49 K HA -0.111 4.228 4.320 0.032 0.000 0.206 49 K C 2.258 178.879 176.600 0.035 0.000 1.048 49 K CA 1.461 57.774 56.287 0.044 0.000 0.933 49 K CB -0.833 31.695 32.500 0.048 0.000 0.721 49 K HN 0.680 nan 8.250 nan 0.000 0.447 50 A N 1.339 124.198 122.820 0.065 0.000 1.898 50 A HA -0.177 4.163 4.320 0.032 0.000 0.216 50 A C 1.498 179.037 177.584 -0.075 0.000 1.181 50 A CA 1.995 54.031 52.037 -0.001 0.000 0.620 50 A CB -0.580 18.414 19.000 -0.010 0.000 0.819 50 A HN 0.487 nan 8.150 nan 0.000 0.442 51 D N -0.554 119.797 120.400 -0.082 0.000 2.104 51 D HA -0.155 4.505 4.640 0.032 0.000 0.194 51 D C 2.242 178.494 176.300 -0.079 0.000 0.994 51 D CA 1.551 55.493 54.000 -0.097 0.000 0.830 51 D CB -0.166 40.585 40.800 -0.081 0.000 0.959 51 D HN 0.420 nan 8.370 nan 0.000 0.452 52 R N 0.030 120.500 120.500 -0.050 0.000 2.062 52 R HA 0.030 4.389 4.340 0.032 0.000 0.229 52 R C 2.441 178.714 176.300 -0.044 0.000 1.128 52 R CA 0.682 56.754 56.100 -0.046 0.000 0.960 52 R CB -0.398 29.886 30.300 -0.026 0.000 0.855 52 R HN 0.218 nan 8.270 nan 0.000 0.432 53 L N 0.243 121.446 121.223 -0.033 0.000 2.056 53 L HA -0.121 4.238 4.340 0.032 0.000 0.207 53 L C 2.712 179.556 176.870 -0.043 0.000 1.078 53 L CA 1.178 56.000 54.840 -0.030 0.000 0.749 53 L CB -0.613 41.435 42.059 -0.017 0.000 0.901 53 L HN 0.245 nan 8.230 nan 0.000 0.433 54 A N -0.451 122.334 122.820 -0.058 0.000 1.902 54 A HA -0.282 4.057 4.320 0.032 0.000 0.217 54 A C 2.273 179.815 177.584 -0.071 0.000 1.181 54 A CA 1.849 53.845 52.037 -0.069 0.000 0.623 54 A CB -0.560 18.384 19.000 -0.093 0.000 0.818 54 A HN 0.473 nan 8.150 nan 0.000 0.443 55 Q N -1.051 118.700 119.800 -0.081 0.000 2.119 55 Q HA -0.134 4.225 4.340 0.032 0.000 0.201 55 Q C 2.096 178.055 176.000 -0.067 0.000 0.972 55 Q CA 1.666 57.416 55.803 -0.088 0.000 0.847 55 Q CB -0.182 28.487 28.738 -0.115 0.000 0.903 55 Q HN 0.716 nan 8.270 nan 0.000 0.433 56 M N -0.638 118.929 119.600 -0.055 0.000 2.117 56 M HA -0.178 4.322 4.480 0.032 0.000 0.262 56 M C 2.459 178.739 176.300 -0.034 0.000 1.065 56 M CA 1.497 56.772 55.300 -0.041 0.000 1.114 56 M CB -0.259 32.321 32.600 -0.034 0.000 1.361 56 M HN 0.173 nan 8.290 nan 0.000 0.408 57 S N 0.795 116.474 115.700 -0.035 0.000 2.348 57 S HA -0.128 4.362 4.470 0.032 0.000 0.221 57 S C 1.759 176.344 174.600 -0.025 0.000 1.033 57 S CA 1.339 59.521 58.200 -0.029 0.000 1.010 57 S CB -0.304 62.876 63.200 -0.033 0.000 0.891 57 S HN 0.366 nan 8.310 nan 0.000 0.442 58 I N 0.891 121.442 120.570 -0.033 0.000 2.142 58 I HA -0.222 3.968 4.170 0.032 0.000 0.240 58 I C 2.631 178.740 176.117 -0.013 0.000 1.078 58 I CA 1.222 62.507 61.300 -0.024 0.000 1.343 58 I CB -0.577 37.401 38.000 -0.038 0.000 1.046 58 I HN 0.419 nan 8.210 nan 0.000 0.405 59 C N -0.040 119.243 119.300 -0.028 0.000 2.429 59 C HA -0.123 4.356 4.460 0.032 0.000 0.277 59 C C 3.210 178.196 174.990 -0.006 0.000 1.262 59 C CA 1.111 60.115 59.018 -0.024 0.000 1.733 59 C CB -0.929 26.785 27.740 -0.044 0.000 2.010 59 C HN 0.488 nan 8.230 nan 0.000 0.483 60 S N 0.954 116.647 115.700 -0.011 0.000 2.370 60 S HA -0.157 4.332 4.470 0.032 0.000 0.226 60 S C 2.091 176.694 174.600 0.004 0.000 1.033 60 S CA 1.794 59.990 58.200 -0.006 0.000 1.011 60 S CB -0.310 62.882 63.200 -0.013 0.000 0.852 60 S HN 0.681 nan 8.310 nan 0.000 0.457 61 S N 1.496 117.201 115.700 0.009 0.000 2.371 61 S HA 0.106 4.595 4.470 0.032 0.000 0.224 61 S C 1.822 176.457 174.600 0.058 0.000 1.029 61 S CA 0.739 58.950 58.200 0.019 0.000 0.978 61 S CB -0.360 62.851 63.200 0.019 0.000 0.833 61 S HN 0.341 nan 8.310 nan 0.000 0.466 62 L N 1.134 122.411 121.223 0.090 0.000 2.017 62 L HA -0.120 4.239 4.340 0.032 0.000 0.208 62 L C 2.764 179.749 176.870 0.192 0.000 1.073 62 L CA 1.290 56.246 54.840 0.193 0.000 0.745 62 L CB -0.635 41.496 42.059 0.119 0.000 0.894 62 L HN 0.325 nan 8.230 nan 0.000 0.432 63 A N -0.204 122.668 122.820 0.088 0.000 1.969 63 A HA -0.213 4.127 4.320 0.032 0.000 0.218 63 A C 2.406 180.006 177.584 0.028 0.000 1.169 63 A CA 1.463 53.538 52.037 0.063 0.000 0.635 63 A CB -0.514 18.502 19.000 0.025 0.000 0.810 63 A HN 0.342 nan 8.150 nan 0.000 0.445 64 R N -0.167 120.333 120.500 0.001 0.000 2.092 64 R HA -0.072 4.287 4.340 0.032 0.000 0.231 64 R C 1.911 178.144 176.300 -0.112 0.000 1.119 64 R CA 1.710 57.785 56.100 -0.043 0.000 0.970 64 R CB -0.160 30.116 30.300 -0.041 0.000 0.864 64 R HN 0.454 nan 8.270 nan 0.000 0.440 65 K N -0.997 119.293 120.400 -0.183 0.000 2.243 65 K HA 0.009 4.348 4.320 0.032 0.000 0.201 65 K C -0.268 175.878 176.600 -0.757 0.000 1.051 65 K CA 0.621 56.596 56.287 -0.520 0.000 0.970 65 K CB 0.438 32.510 32.500 -0.713 0.000 0.755 65 K HN 0.074 nan 8.250 nan 0.000 0.465 66 F N 0.498 120.440 119.950 -0.013 0.000 2.660 66 F HA 0.261 4.807 4.527 0.032 0.000 0.352 66 F C -2.142 173.650 175.800 -0.013 0.000 1.257 66 F CA -2.246 55.747 58.000 -0.012 0.000 1.200 66 F CB 1.468 40.460 39.000 -0.013 0.000 1.473 66 F HN -0.143 nan 8.300 nan 0.000 0.561 67 P HA -0.108 nan 4.420 nan 0.000 0.225 67 P C 0.597 177.931 177.300 0.057 0.000 1.148 67 P CA 1.297 64.429 63.100 0.053 0.000 0.779 67 P CB 0.206 31.915 31.700 0.015 0.000 0.780 68 K N -1.431 119.014 120.400 0.074 0.000 2.373 68 K HA 0.160 4.499 4.320 0.032 0.000 0.202 68 K C 0.362 176.994 176.600 0.053 0.000 1.025 68 K CA -0.489 55.831 56.287 0.055 0.000 1.115 68 K CB 0.041 32.573 32.500 0.053 0.000 0.858 68 K HN 0.023 nan 8.250 nan 0.000 0.525 69 L N 1.603 122.867 121.223 0.069 0.000 2.439 69 L HA 0.084 4.443 4.340 0.032 0.000 0.269 69 L C -0.252 176.615 176.870 -0.005 0.000 1.179 69 L CA 0.783 55.639 54.840 0.027 0.000 0.828 69 L CB 0.869 42.945 42.059 0.029 0.000 1.106 69 L HN -0.015 nan 8.230 nan 0.000 0.467 70 T N 6.390 120.923 114.554 -0.035 0.000 2.749 70 T HA 0.523 4.892 4.350 0.032 0.000 0.295 70 T C -0.048 174.572 174.700 -0.133 0.000 0.936 70 T CA 0.069 62.124 62.100 -0.074 0.000 1.060 70 T CB -0.024 68.797 68.868 -0.079 0.000 0.904 70 T HN 0.373 nan 8.240 nan 0.000 0.500 71 I N 4.237 124.729 120.570 -0.131 0.000 2.436 71 I HA 0.485 4.674 4.170 0.032 0.000 0.289 71 I C -0.542 175.459 176.117 -0.194 0.000 1.010 71 I CA -0.760 60.448 61.300 -0.154 0.000 1.098 71 I CB 1.735 39.684 38.000 -0.085 0.000 1.266 71 I HN 0.478 nan 8.210 nan 0.000 0.434 72 I N 5.441 125.841 120.570 -0.282 0.000 2.448 72 I HA 0.477 4.666 4.170 0.032 0.000 0.281 72 I C 0.354 176.382 176.117 -0.149 0.000 1.027 72 I CA -0.237 60.901 61.300 -0.271 0.000 1.111 72 I CB 1.745 39.405 38.000 -0.568 0.000 1.236 72 I HN 0.635 nan 8.210 nan 0.000 0.452 73 G N 3.325 112.001 108.800 -0.205 0.000 2.400 73 G HA2 0.269 4.248 3.960 0.032 0.000 0.333 73 G HA3 0.269 4.248 3.960 0.032 0.000 0.333 73 G C 0.450 174.914 174.900 -0.727 0.000 1.143 73 G CA -0.331 44.559 45.100 -0.349 0.000 0.914 73 G HN 0.728 nan 8.290 nan 0.000 0.480 74 E N 0.272 119.756 120.200 -1.194 0.000 2.070 74 E HA -0.126 4.243 4.350 0.032 0.000 0.197 74 E C 0.260 176.441 176.600 -0.699 0.000 1.004 74 E CA 0.907 56.303 56.400 -1.674 0.000 0.805 74 E CB 0.106 28.994 29.700 -1.353 0.000 0.744 74 E HN 0.441 nan 8.360 nan 0.000 0.451 75 E N 1.468 121.415 120.200 -0.422 0.000 2.331 75 E HA 0.048 4.417 4.350 0.032 0.000 0.272 75 E C -0.760 175.752 176.600 -0.146 0.000 1.036 75 E CA -0.168 56.104 56.400 -0.213 0.000 0.864 75 E CB 1.142 30.747 29.700 -0.159 0.000 1.035 75 E HN 0.122 nan 8.360 nan 0.000 0.408 76 D N 3.310 123.666 120.400 -0.073 0.000 2.456 76 D HA 0.208 4.868 4.640 0.032 0.000 0.219 76 D C -0.923 175.359 176.300 -0.031 0.000 1.126 76 D CA -0.337 53.642 54.000 -0.034 0.000 0.890 76 D CB -0.108 40.695 40.800 0.005 0.000 1.025 76 D HN 0.235 nan 8.370 nan 0.000 0.511 77 L N 5.238 126.438 121.223 -0.039 0.000 2.313 77 L HA 0.450 4.809 4.340 0.032 0.000 0.283 77 L C -1.564 175.294 176.870 -0.021 0.000 1.013 77 L CA -1.763 53.058 54.840 -0.032 0.000 0.816 77 L CB 1.637 43.670 42.059 -0.044 0.000 1.236 77 L HN 0.290 nan 8.230 nan 0.000 0.419 78 P HA -0.025 nan 4.420 nan 0.000 0.268 78 P C -0.347 176.946 177.300 -0.011 0.000 1.208 78 P CA -0.222 62.873 63.100 -0.008 0.000 0.777 78 P CB 0.972 32.669 31.700 -0.005 0.000 0.875 79 S N 1.173 116.868 115.700 -0.009 0.000 2.455 79 S HA 0.160 4.649 4.470 0.032 0.000 0.278 79 S C -0.084 174.511 174.600 -0.009 0.000 1.216 79 S CA -0.325 57.869 58.200 -0.010 0.000 1.055 79 S CB -0.288 62.908 63.200 -0.008 0.000 0.939 79 S HN 0.427 nan 8.310 nan 0.000 0.494 80 E N 2.197 122.391 120.200 -0.010 0.000 2.428 80 E HA 0.295 4.664 4.350 0.032 0.000 0.259 80 E C -0.889 175.705 176.600 -0.009 0.000 0.930 80 E CA -1.052 55.343 56.400 -0.009 0.000 0.823 80 E CB 0.676 30.371 29.700 -0.010 0.000 1.403 80 E HN 0.682 nan 8.360 nan 0.000 0.415 81 E N 1.331 121.526 120.200 -0.008 0.000 2.465 81 E HA 0.018 4.387 4.350 0.032 0.000 0.260 81 E C -1.066 175.527 176.600 -0.010 0.000 0.980 81 E CA 0.100 56.495 56.400 -0.009 0.000 0.927 81 E CB 0.682 30.378 29.700 -0.007 0.000 0.934 81 E HN 0.136 nan 8.360 nan 0.000 0.459 82 V N 4.953 124.860 119.914 -0.011 0.000 2.439 82 V HA -0.003 4.137 4.120 0.032 0.000 0.282 82 V C 0.345 176.432 176.094 -0.012 0.000 1.039 82 V CA -0.712 61.580 62.300 -0.013 0.000 0.913 82 V CB 1.506 33.319 31.823 -0.015 0.000 0.983 82 V HN 0.666 nan 8.190 nan 0.000 0.460 83 D N 4.218 124.611 120.400 -0.011 0.000 2.451 83 D HA -0.023 4.637 4.640 0.032 0.000 0.254 83 D C 1.189 177.483 176.300 -0.011 0.000 1.204 83 D CA 0.268 54.262 54.000 -0.010 0.000 0.896 83 D CB 1.139 41.934 40.800 -0.010 0.000 1.136 83 D HN 0.476 nan 8.370 nan 0.000 0.499 84 Q N 2.844 122.637 119.800 -0.011 0.000 2.291 84 Q HA -0.160 4.199 4.340 0.032 0.000 0.206 84 Q C 1.345 177.338 176.000 -0.012 0.000 0.976 84 Q CA 0.604 56.400 55.803 -0.012 0.000 0.875 84 Q CB 0.044 28.775 28.738 -0.011 0.000 0.927 84 Q HN 0.668 nan 8.270 nan 0.000 0.450 85 E N 0.971 121.165 120.200 -0.011 0.000 2.333 85 E HA -0.116 4.253 4.350 0.032 0.000 0.198 85 E C 1.561 178.153 176.600 -0.013 0.000 1.007 85 E CA 0.395 56.789 56.400 -0.011 0.000 0.845 85 E CB 0.056 29.751 29.700 -0.009 0.000 0.766 85 E HN 0.394 nan 8.360 nan 0.000 0.507 86 L N 0.644 121.859 121.223 -0.014 0.000 2.509 86 L HA 0.069 4.428 4.340 0.032 0.000 0.222 86 L C 0.931 177.791 176.870 -0.017 0.000 1.123 86 L CA -0.125 54.705 54.840 -0.017 0.000 0.856 86 L CB 0.133 42.181 42.059 -0.018 0.000 0.985 86 L HN -0.007 nan 8.230 nan 0.000 0.456 87 I N 1.207 121.768 120.570 -0.014 0.000 2.556 87 I HA 0.019 4.209 4.170 0.032 0.000 0.284 87 I C 0.396 176.506 176.117 -0.012 0.000 1.114 87 I CA 0.273 61.565 61.300 -0.013 0.000 1.418 87 I CB 0.826 38.818 38.000 -0.014 0.000 1.394 87 I HN 0.029 nan 8.210 nan 0.000 0.552 88 E N 5.380 125.575 120.200 -0.008 0.000 2.113 88 E HA 0.168 4.538 4.350 0.032 0.000 0.273 88 E C 0.225 176.825 176.600 0.001 0.000 0.924 88 E CA -0.478 55.920 56.400 -0.004 0.000 0.764 88 E CB 0.887 30.586 29.700 -0.002 0.000 1.104 88 E HN 0.521 nan 8.360 nan 0.000 0.406 89 D N 1.916 122.314 120.400 -0.003 0.000 2.360 89 D HA 0.057 4.717 4.640 0.032 0.000 0.210 89 D C -0.088 176.215 176.300 0.004 0.000 1.047 89 D CA -0.125 53.870 54.000 -0.008 0.000 0.854 89 D CB 0.122 40.911 40.800 -0.017 0.000 0.936 89 D HN 0.148 nan 8.370 nan 0.000 0.514 90 S N 0.320 116.032 115.700 0.019 0.000 2.603 90 S HA 0.349 4.839 4.470 0.032 0.000 0.268 90 S C 0.077 174.715 174.600 0.064 0.000 1.317 90 S CA -0.582 57.641 58.200 0.038 0.000 1.012 90 S CB 0.921 64.147 63.200 0.043 0.000 0.926 90 S HN 0.408 nan 8.310 nan 0.000 0.539 91 Q N 0.482 120.329 119.800 0.078 0.000 2.345 91 Q HA 0.322 4.682 4.340 0.032 0.000 0.275 91 Q C -1.784 174.303 176.000 0.146 0.000 1.063 91 Q CA -0.856 55.009 55.803 0.104 0.000 0.819 91 Q CB 0.999 29.775 28.738 0.063 0.000 1.356 91 Q HN 0.637 nan 8.270 nan 0.000 0.418 92 W N 3.902 125.140 121.300 -0.104 0.000 2.437 92 W HA 0.223 4.902 4.660 0.032 0.000 0.312 92 W C 0.462 176.842 176.519 -0.230 0.000 1.242 92 W CA -0.290 56.939 57.345 -0.193 0.000 1.340 92 W CB 0.894 30.110 29.460 -0.406 0.000 1.327 92 W HN 0.801 nan 8.180 nan 0.000 0.476 93 E N 2.797 122.905 120.200 -0.153 0.000 2.265 93 E HA -0.206 4.163 4.350 0.032 0.000 0.196 93 E C 1.600 177.877 176.600 -0.538 0.000 0.996 93 E CA 1.196 57.431 56.400 -0.276 0.000 0.832 93 E CB 0.159 29.775 29.700 -0.140 0.000 0.756 93 E HN 0.595 nan 8.360 nan 0.000 0.491 94 E N 0.270 119.839 120.200 -1.052 0.000 2.204 94 E HA -0.104 4.265 4.350 0.032 0.000 0.195 94 E C 2.206 178.237 176.600 -0.948 0.000 0.990 94 E CA 0.459 56.191 56.400 -1.113 0.000 0.821 94 E CB -0.108 28.624 29.700 -1.614 0.000 0.750 94 E HN 0.394 nan 8.360 nan 0.000 0.477 95 I N 0.497 120.448 120.570 -1.032 0.000 2.500 95 I HA -0.180 4.009 4.170 0.032 0.000 0.252 95 I C 2.206 178.034 176.117 -0.481 0.000 1.142 95 I CA 0.509 61.310 61.300 -0.832 0.000 1.451 95 I CB -0.083 37.308 38.000 -1.014 0.000 1.093 95 I HN 0.016 nan 8.210 nan 0.000 0.430 96 L N 0.569 121.562 121.223 -0.383 0.000 2.465 96 L HA -0.117 4.243 4.340 0.032 0.000 0.224 96 L C 2.086 178.842 176.870 -0.189 0.000 1.145 96 L CA 0.910 55.613 54.840 -0.228 0.000 0.834 96 L CB -0.301 41.656 42.059 -0.170 0.000 0.944 96 L HN 0.160 nan 8.230 nan 0.000 0.451 97 K N -0.685 119.572 120.400 -0.240 0.000 2.432 97 K HA -0.009 4.330 4.320 0.032 0.000 0.196 97 K C 0.365 176.888 176.600 -0.129 0.000 1.038 97 K CA 0.277 56.458 56.287 -0.177 0.000 0.986 97 K CB 0.183 32.562 32.500 -0.202 0.000 0.782 97 K HN 0.244 nan 8.250 nan 0.000 0.485 98 Q N 1.562 121.285 119.800 -0.129 0.000 2.243 98 Q HA 0.196 4.555 4.340 0.032 0.000 0.252 98 Q C -2.364 173.630 176.000 -0.010 0.000 0.909 98 Q CA -2.160 53.615 55.803 -0.047 0.000 0.922 98 Q CB 1.054 29.796 28.738 0.007 0.000 1.215 98 Q HN 0.069 nan 8.270 nan 0.000 0.427 99 P HA 0.008 nan 4.420 nan 0.000 0.271 99 P C -0.111 177.220 177.300 0.051 0.000 1.220 99 P CA -0.215 62.898 63.100 0.020 0.000 0.768 99 P CB 0.519 32.231 31.700 0.020 0.000 0.848 100 C N 6.431 125.760 119.300 0.048 0.000 2.648 100 C HA 0.207 4.687 4.460 0.032 0.000 0.419 100 C C -1.895 173.138 174.990 0.072 0.000 1.352 100 C CA -1.172 57.896 59.018 0.083 0.000 1.816 100 C CB -1.174 26.608 27.740 0.071 0.000 2.598 100 C HN 0.488 nan 8.230 nan 0.000 0.598 101 P HA 0.053 nan 4.420 nan 0.000 0.265 101 P C 0.675 177.937 177.300 -0.063 0.000 1.193 101 P CA 0.365 63.460 63.100 -0.009 0.000 0.765 101 P CB 0.593 32.251 31.700 -0.070 0.000 0.823 102 S N 2.661 118.316 115.700 -0.075 0.000 2.400 102 S HA -0.280 4.210 4.470 0.032 0.000 0.232 102 S C 1.634 176.177 174.600 -0.096 0.000 1.025 102 S CA 1.283 59.446 58.200 -0.061 0.000 0.993 102 S CB -1.001 62.173 63.200 -0.044 0.000 0.808 102 S HN 0.689 nan 8.310 nan 0.000 0.478 103 Q N -0.065 119.610 119.800 -0.209 0.000 2.291 103 Q HA -0.109 4.250 4.340 0.032 0.000 0.206 103 Q C 0.974 176.881 176.000 -0.155 0.000 0.976 103 Q CA 1.317 56.978 55.803 -0.237 0.000 0.875 103 Q CB -0.584 27.934 28.738 -0.366 0.000 0.927 103 Q HN 0.680 nan 8.270 nan 0.000 0.450 104 Y N 0.665 120.945 120.300 -0.033 0.000 2.467 104 Y HA 0.240 4.810 4.550 0.032 0.000 0.250 104 Y C 2.261 178.098 175.900 -0.105 0.000 1.155 104 Y CA -0.303 57.734 58.100 -0.105 0.000 1.249 104 Y CB 0.273 38.691 38.460 -0.070 0.000 1.146 104 Y HN 0.315 nan 8.280 nan 0.000 0.524 105 S N -0.496 115.237 115.700 0.056 0.000 2.447 105 S HA -0.007 4.482 4.470 0.032 0.000 0.233 105 S C 1.842 176.446 174.600 0.007 0.000 1.006 105 S CA 0.802 59.020 58.200 0.029 0.000 0.957 105 S CB -0.210 62.998 63.200 0.014 0.000 0.773 105 S HN 0.268 nan 8.310 nan 0.000 0.507 106 A N 0.535 123.352 122.820 -0.005 0.000 2.348 106 A HA 0.504 4.844 4.320 0.032 0.000 0.224 106 A C 0.674 178.237 177.584 -0.035 0.000 1.227 106 A CA -0.530 51.502 52.037 -0.008 0.000 0.885 106 A CB -0.280 18.725 19.000 0.008 0.000 0.933 106 A HN 0.526 nan 8.150 nan 0.000 0.506 107 I N 1.433 121.942 120.570 -0.101 0.000 2.710 107 I HA -0.016 4.173 4.170 0.032 0.000 0.286 107 I C 0.111 176.184 176.117 -0.072 0.000 1.181 107 I CA 0.408 61.600 61.300 -0.180 0.000 1.430 107 I CB 0.671 38.440 38.000 -0.385 0.000 1.367 107 I HN 0.200 nan 8.210 nan 0.000 0.577 108 K N 5.541 125.928 120.400 -0.022 0.000 2.118 108 K HA 0.107 4.446 4.320 0.032 0.000 0.267 108 K C 1.072 177.685 176.600 0.022 0.000 0.991 108 K CA -0.538 55.760 56.287 0.018 0.000 0.916 108 K CB 1.274 33.801 32.500 0.045 0.000 1.041 108 K HN 0.623 nan 8.250 nan 0.000 0.455 109 E N 3.104 123.326 120.200 0.038 0.000 2.160 109 E HA -0.254 4.115 4.350 0.032 0.000 0.195 109 E C 0.868 177.493 176.600 0.042 0.000 0.991 109 E CA 1.436 57.857 56.400 0.036 0.000 0.810 109 E CB 0.123 29.889 29.700 0.110 0.000 0.742 109 E HN 0.638 nan 8.360 nan 0.000 0.466 110 E N 0.756 120.989 120.200 0.056 0.000 2.409 110 E HA -0.170 4.199 4.350 0.032 0.000 0.198 110 E C 0.662 177.306 176.600 0.073 0.000 1.024 110 E CA 0.828 57.262 56.400 0.057 0.000 0.861 110 E CB -0.071 29.662 29.700 0.054 0.000 0.788 110 E HN 0.375 nan 8.360 nan 0.000 0.521 111 D N 0.710 121.171 120.400 0.101 0.000 2.349 111 D HA 0.187 4.846 4.640 0.032 0.000 0.214 111 D C 0.389 176.815 176.300 0.210 0.000 1.063 111 D CA 0.074 54.180 54.000 0.175 0.000 0.847 111 D CB 0.483 41.451 40.800 0.280 0.000 0.933 111 D HN 0.172 nan 8.370 nan 0.000 0.513 112 L N 0.678 121.969 121.223 0.113 0.000 2.343 112 L HA 0.395 4.754 4.340 0.032 0.000 0.275 112 L C -0.189 176.702 176.870 0.035 0.000 1.056 112 L CA -0.751 54.139 54.840 0.084 0.000 0.804 112 L CB 2.222 44.270 42.059 -0.018 0.000 1.203 112 L HN -0.343 nan 8.230 nan 0.000 0.440 113 V N 3.122 123.062 119.914 0.043 0.000 2.487 113 V HA 0.380 4.519 4.120 0.032 0.000 0.298 113 V C -0.211 175.824 176.094 -0.098 0.000 1.028 113 V CA -0.685 61.576 62.300 -0.065 0.000 0.860 113 V CB 2.034 33.835 31.823 -0.036 0.000 0.991 113 V HN 0.391 nan 8.190 nan 0.000 0.427 114 V N 3.907 123.705 119.914 -0.193 0.000 2.370 114 V HA 0.400 4.540 4.120 0.032 0.000 0.283 114 V C -0.902 175.084 176.094 -0.181 0.000 1.023 114 V CA -0.570 61.664 62.300 -0.111 0.000 0.857 114 V CB 1.371 33.143 31.823 -0.085 0.000 0.985 114 V HN 0.911 nan 8.190 nan 0.000 0.443 115 W N 3.947 125.285 121.300 0.063 0.000 2.291 115 W HA 0.642 5.322 4.660 0.034 0.000 0.312 115 W C -0.471 176.119 176.519 0.118 0.000 1.061 115 W CA -0.567 56.857 57.345 0.132 0.000 1.296 115 W CB 1.663 31.221 29.460 0.163 0.000 1.223 115 W HN 0.298 nan 8.180 nan 0.000 0.421 116 V N 3.910 123.981 119.914 0.261 0.000 2.409 116 V HA 0.196 4.335 4.120 0.032 0.000 0.291 116 V C -0.587 175.514 176.094 0.011 0.000 1.020 116 V CA -0.716 61.645 62.300 0.103 0.000 0.848 116 V CB 1.675 33.485 31.823 -0.021 0.000 0.990 116 V HN 0.305 nan 8.190 nan 0.000 0.430 117 D N 7.252 127.682 120.400 0.050 0.000 2.460 117 D HA 0.367 5.026 4.640 0.032 0.000 0.232 117 D C -1.551 174.709 176.300 -0.067 0.000 1.079 117 D CA -1.993 51.983 54.000 -0.039 0.000 0.864 117 D CB 2.500 43.394 40.800 0.157 0.000 1.048 117 D HN 0.235 nan 8.370 nan 0.000 0.523 118 P HA 0.031 nan 4.420 nan 0.000 0.225 118 P C 0.275 177.503 177.300 -0.120 0.000 1.156 118 P CA 0.255 63.286 63.100 -0.116 0.000 0.787 118 P CB 1.117 32.735 31.700 -0.136 0.000 0.802 119 L N -0.132 121.017 121.223 -0.124 0.000 2.661 119 L HA 0.404 4.764 4.340 0.032 0.000 0.263 119 L C -1.913 174.902 176.870 -0.092 0.000 0.956 119 L CA -0.621 54.129 54.840 -0.150 0.000 0.918 119 L CB 2.097 44.007 42.059 -0.248 0.000 1.280 119 L HN -0.316 nan 8.230 nan 0.000 0.416 120 D N 3.412 123.779 120.400 -0.055 0.000 2.256 120 D HA 0.664 5.324 4.640 0.032 0.000 0.240 120 D C 0.687 176.979 176.300 -0.013 0.000 1.062 120 D CA 1.062 55.059 54.000 -0.005 0.000 0.832 120 D CB 1.626 42.440 40.800 0.023 0.000 1.135 120 D HN 0.809 nan 8.370 nan 0.000 0.484 121 G N 2.531 111.340 108.800 0.016 0.000 2.167 121 G HA2 -0.259 3.721 3.960 0.032 0.000 0.194 121 G HA3 -0.259 3.721 3.960 0.032 0.000 0.194 121 G C 1.061 175.994 174.900 0.055 0.000 1.027 121 G CA 0.259 45.379 45.100 0.032 0.000 0.717 121 G HN 0.546 nan 8.290 nan 0.000 0.501 122 T N -0.009 114.576 114.554 0.052 0.000 2.759 122 T HA -0.148 4.222 4.350 0.032 0.000 0.269 122 T C 2.358 177.147 174.700 0.148 0.000 1.042 122 T CA 1.902 64.052 62.100 0.084 0.000 1.140 122 T CB -0.078 68.822 68.868 0.053 0.000 0.864 122 T HN 0.483 nan 8.240 nan 0.000 0.455 123 K N 1.438 121.907 120.400 0.115 0.000 2.026 123 K HA -0.106 4.233 4.320 0.032 0.000 0.208 123 K C 2.093 178.727 176.600 0.057 0.000 1.048 123 K CA 1.499 57.834 56.287 0.080 0.000 0.929 123 K CB -0.344 32.188 32.500 0.053 0.000 0.713 123 K HN 0.203 nan 8.250 nan 0.000 0.439 124 E N -0.911 119.322 120.200 0.054 0.000 2.153 124 E HA -0.157 4.213 4.350 0.032 0.000 0.194 124 E C 1.750 178.382 176.600 0.053 0.000 0.988 124 E CA 1.122 57.541 56.400 0.031 0.000 0.811 124 E CB -0.441 29.269 29.700 0.016 0.000 0.746 124 E HN 0.407 nan 8.360 nan 0.000 0.466 125 Y N 1.427 121.697 120.300 -0.049 0.000 2.128 125 Y HA -0.274 4.294 4.550 0.030 0.000 0.284 125 Y C 2.465 178.320 175.900 -0.074 0.000 1.154 125 Y CA 2.114 60.173 58.100 -0.068 0.000 1.149 125 Y CB -0.817 37.626 38.460 -0.027 0.000 0.976 125 Y HN 0.185 nan 8.280 nan 0.000 0.505 126 T N -2.391 112.175 114.554 0.019 0.000 2.929 126 T HA -0.157 4.213 4.350 0.032 0.000 0.271 126 T C 1.361 175.995 174.700 -0.109 0.000 1.085 126 T CA 1.747 63.792 62.100 -0.092 0.000 1.125 126 T CB -0.343 68.525 68.868 0.000 0.000 0.874 126 T HN 0.564 nan 8.240 nan 0.000 0.494 127 E N 0.342 120.494 120.200 -0.080 0.000 2.481 127 E HA 0.372 4.741 4.350 0.032 0.000 0.198 127 E C 1.415 177.954 176.600 -0.100 0.000 1.027 127 E CA 0.111 56.467 56.400 -0.074 0.000 0.900 127 E CB 0.226 29.899 29.700 -0.046 0.000 0.993 127 E HN 0.643 nan 8.360 nan 0.000 0.482 128 G N 1.501 110.208 108.800 -0.155 0.000 2.157 128 G HA2 -0.270 3.709 3.960 0.032 0.000 0.248 128 G HA3 -0.270 3.709 3.960 0.032 0.000 0.248 128 G C 0.337 175.137 174.900 -0.168 0.000 0.979 128 G CA -0.197 44.788 45.100 -0.192 0.000 0.650 128 G HN 0.224 nan 8.290 nan 0.000 0.529 129 L N 1.562 122.716 121.223 -0.114 0.000 2.480 129 L HA 0.337 4.697 4.340 0.032 0.000 0.243 129 L C 2.054 178.864 176.870 -0.100 0.000 1.315 129 L CA -0.492 54.300 54.840 -0.080 0.000 1.231 129 L CB -0.138 41.898 42.059 -0.039 0.000 1.444 129 L HN 0.183 nan 8.230 nan 0.000 0.409 130 L N 0.474 121.551 121.223 -0.244 0.000 2.201 130 L HA -0.163 4.197 4.340 0.032 0.000 0.212 130 L C 2.085 178.911 176.870 -0.073 0.000 1.105 130 L CA 0.838 55.469 54.840 -0.348 0.000 0.775 130 L CB -0.344 41.001 42.059 -1.191 0.000 0.913 130 L HN 0.623 nan 8.230 nan 0.000 0.440 131 D N -1.383 119.013 120.400 -0.007 0.000 2.363 131 D HA -0.132 4.527 4.640 0.032 0.000 0.220 131 D C 1.339 177.690 176.300 0.086 0.000 0.994 131 D CA 0.419 54.486 54.000 0.111 0.000 0.890 131 D CB -0.429 40.450 40.800 0.132 0.000 0.906 131 D HN 0.193 nan 8.370 nan 0.000 0.530 132 N N 0.152 118.878 118.700 0.044 0.000 2.459 132 N HA -0.020 4.739 4.740 0.032 0.000 0.181 132 N C 0.143 175.669 175.510 0.027 0.000 1.046 132 N CA 0.216 53.279 53.050 0.021 0.000 0.904 132 N CB 0.082 38.570 38.487 0.002 0.000 0.964 132 N HN 0.119 nan 8.380 nan 0.000 0.444 133 V N 1.417 121.369 119.914 0.063 0.000 2.555 133 V HA 0.215 4.354 4.120 0.032 0.000 0.286 133 V C 0.655 176.762 176.094 0.022 0.000 1.044 133 V CA -0.120 62.206 62.300 0.043 0.000 1.026 133 V CB 0.840 32.711 31.823 0.080 0.000 0.981 133 V HN 0.315 nan 8.190 nan 0.000 0.480 134 T N 1.862 116.406 114.554 -0.017 0.000 2.916 134 T HA 0.767 5.136 4.350 0.032 0.000 0.292 134 T C -0.867 173.804 174.700 -0.048 0.000 1.064 134 T CA -0.813 61.270 62.100 -0.029 0.000 1.011 134 T CB 1.912 70.763 68.868 -0.029 0.000 1.152 134 T HN 0.253 nan 8.240 nan 0.000 0.510 135 V N 2.017 121.900 119.914 -0.052 0.000 2.409 135 V HA 0.493 4.633 4.120 0.032 0.000 0.291 135 V C -0.551 175.529 176.094 -0.024 0.000 1.020 135 V CA -0.814 61.455 62.300 -0.053 0.000 0.848 135 V CB 1.100 32.877 31.823 -0.076 0.000 0.990 135 V HN 0.758 nan 8.190 nan 0.000 0.430 136 L N 6.455 127.681 121.223 0.004 0.000 2.305 136 L HA 0.654 5.013 4.340 0.032 0.000 0.284 136 L C -0.729 176.177 176.870 0.060 0.000 1.013 136 L CA -0.333 54.530 54.840 0.039 0.000 0.819 136 L CB 1.649 43.751 42.059 0.072 0.000 1.227 136 L HN 0.483 nan 8.230 nan 0.000 0.417 137 I N 2.754 123.359 120.570 0.059 0.000 2.448 137 I HA 0.457 4.646 4.170 0.032 0.000 0.281 137 I C 0.314 176.481 176.117 0.083 0.000 1.027 137 I CA -0.325 61.016 61.300 0.069 0.000 1.111 137 I CB 1.891 39.915 38.000 0.040 0.000 1.236 137 I HN 0.639 nan 8.210 nan 0.000 0.452 138 G N 6.708 115.580 108.800 0.120 0.000 2.388 138 G HA2 0.826 4.805 3.960 0.032 0.000 0.330 138 G HA3 0.826 4.805 3.960 0.032 0.000 0.330 138 G C -0.888 174.085 174.900 0.121 0.000 1.142 138 G CA -0.477 44.681 45.100 0.097 0.000 0.908 138 G HN 0.471 nan 8.290 nan 0.000 0.473 139 I N 1.207 121.815 120.570 0.062 0.000 2.436 139 I HA 0.589 4.778 4.170 0.032 0.000 0.289 139 I C 0.213 176.364 176.117 0.057 0.000 1.010 139 I CA -0.673 60.654 61.300 0.046 0.000 1.098 139 I CB 2.192 40.177 38.000 -0.025 0.000 1.266 139 I HN 0.588 nan 8.210 nan 0.000 0.434 140 A N 5.570 128.476 122.820 0.143 0.000 2.401 140 A HA 0.811 5.151 4.320 0.032 0.000 0.310 140 A C -1.870 175.855 177.584 0.236 0.000 1.075 140 A CA -0.479 51.675 52.037 0.194 0.000 0.746 140 A CB 1.523 20.747 19.000 0.373 0.000 1.277 140 A HN 0.620 nan 8.150 nan 0.000 0.425 141 Y N 0.511 120.856 120.300 0.075 0.000 2.421 141 Y HA 0.432 5.001 4.550 0.032 0.000 0.339 141 Y C 0.263 176.238 175.900 0.125 0.000 0.996 141 Y CA -0.555 57.589 58.100 0.074 0.000 1.046 141 Y CB 1.386 39.850 38.460 0.007 0.000 1.226 141 Y HN 1.004 nan 8.280 nan 0.000 0.445 142 E N 4.045 123.958 120.200 -0.479 0.000 2.586 142 E HA -0.271 4.098 4.350 0.032 0.000 0.259 142 E C 0.995 177.565 176.600 -0.049 0.000 1.107 142 E CA 1.059 57.244 56.400 -0.358 0.000 0.754 142 E CB -1.350 28.038 29.700 -0.519 0.000 1.335 142 E HN 1.351 nan 8.360 nan 0.000 0.411 143 G N -0.026 108.848 108.800 0.124 0.000 2.179 143 G HA2 -0.372 3.608 3.960 0.032 0.000 0.260 143 G HA3 -0.372 3.608 3.960 0.032 0.000 0.260 143 G C 0.208 175.290 174.900 0.305 0.000 0.977 143 G CA 0.820 46.090 45.100 0.284 0.000 0.641 143 G HN 0.246 nan 8.290 nan 0.000 0.533 144 K N 0.950 121.491 120.400 0.236 0.000 2.164 144 K HA 0.791 5.131 4.320 0.032 0.000 0.258 144 K C 0.273 176.978 176.600 0.176 0.000 0.951 144 K CA 0.012 56.442 56.287 0.239 0.000 0.844 144 K CB 1.358 33.968 32.500 0.184 0.000 1.099 144 K HN 0.836 nan 8.250 nan 0.000 0.435 145 A N 5.175 128.030 122.820 0.058 0.000 2.396 145 A HA 0.340 4.679 4.320 0.032 0.000 0.279 145 A C 0.831 178.418 177.584 0.005 0.000 1.165 145 A CA -0.267 51.681 52.037 -0.148 0.000 0.824 145 A CB -0.806 17.896 19.000 -0.496 0.000 1.100 145 A HN 0.927 nan 8.150 nan 0.000 0.516 146 I N -0.447 120.114 120.570 -0.015 0.000 4.187 146 I HA 0.645 4.834 4.170 0.032 0.000 0.326 146 I C 0.553 176.655 176.117 -0.025 0.000 1.302 146 I CA 0.385 61.660 61.300 -0.043 0.000 1.196 146 I CB 0.437 38.240 38.000 -0.327 0.000 1.095 146 I HN 0.534 nan 8.210 nan 0.000 0.411 147 A N 0.540 123.355 122.820 -0.008 0.000 2.604 147 A HA 0.852 5.191 4.320 0.032 0.000 0.295 147 A C -0.633 176.998 177.584 0.080 0.000 1.067 147 A CA -0.082 51.996 52.037 0.068 0.000 0.683 147 A CB 1.269 20.299 19.000 0.050 0.000 1.281 147 A HN 0.396 nan 8.150 nan 0.000 0.407 148 G N -0.602 108.291 108.800 0.156 0.000 2.742 148 G HA2 0.640 4.619 3.960 0.032 0.000 0.296 148 G HA3 0.640 4.619 3.960 0.032 0.000 0.296 148 G C -1.884 173.151 174.900 0.226 0.000 1.436 148 G CA -0.396 44.786 45.100 0.137 0.000 0.928 148 G HN 1.268 nan 8.290 nan 0.000 0.520 149 V N 1.613 121.630 119.914 0.172 0.000 2.656 149 V HA 0.602 4.741 4.120 0.032 0.000 0.307 149 V C -0.455 175.695 176.094 0.095 0.000 1.051 149 V CA -0.629 61.788 62.300 0.195 0.000 0.893 149 V CB 1.798 33.713 31.823 0.154 0.000 0.999 149 V HN 0.660 nan 8.190 nan 0.000 0.426 150 I N 4.466 125.084 120.570 0.080 0.000 2.439 150 I HA 0.404 4.593 4.170 0.032 0.000 0.285 150 I C -0.303 175.799 176.117 -0.026 0.000 1.021 150 I CA -0.338 60.970 61.300 0.014 0.000 1.091 150 I CB 1.659 39.656 38.000 -0.005 0.000 1.242 150 I HN 0.602 nan 8.210 nan 0.000 0.439 151 N N 6.357 125.019 118.700 -0.063 0.000 2.456 151 N HA 0.212 4.971 4.740 0.032 0.000 0.288 151 N C -1.000 174.470 175.510 -0.067 0.000 1.059 151 N CA -0.288 52.701 53.050 -0.100 0.000 0.946 151 N CB 1.999 40.400 38.487 -0.143 0.000 1.150 151 N HN 0.645 nan 8.380 nan 0.000 0.479 152 Q N 5.185 124.954 119.800 -0.051 0.000 2.571 152 Q HA 0.320 4.679 4.340 0.032 0.000 0.243 152 Q C -1.902 174.109 176.000 0.019 0.000 1.055 152 Q CA -1.894 53.912 55.803 0.004 0.000 0.815 152 Q CB 1.204 29.961 28.738 0.031 0.000 1.151 152 Q HN 0.486 nan 8.270 nan 0.000 0.519 153 P HA -0.122 nan 4.420 nan 0.000 0.223 153 P C -0.129 176.995 177.300 -0.295 0.000 1.151 153 P CA 1.068 64.050 63.100 -0.196 0.000 0.787 153 P CB 0.157 31.686 31.700 -0.285 0.000 0.788 154 Y N -2.573 117.769 120.300 0.070 0.000 2.681 154 Y HA 0.227 4.796 4.550 0.033 0.000 0.267 154 Y C 0.771 176.763 175.900 0.153 0.000 1.166 154 Y CA -1.415 56.735 58.100 0.084 0.000 1.209 154 Y CB -0.898 37.535 38.460 -0.045 0.000 1.161 154 Y HN -0.157 nan 8.280 nan 0.000 0.534 155 Y N 2.240 122.624 120.300 0.140 0.000 2.810 155 Y HA -0.047 4.521 4.550 0.031 0.000 0.332 155 Y C 0.913 176.900 175.900 0.145 0.000 1.243 155 Y CA 0.244 58.416 58.100 0.120 0.000 1.537 155 Y CB 0.164 38.666 38.460 0.070 0.000 1.265 155 Y HN 0.375 nan 8.280 nan 0.000 0.572 156 N N 3.194 121.610 118.700 -0.473 0.000 2.850 156 N HA -0.329 4.430 4.740 0.032 0.000 0.249 156 N C 0.538 176.028 175.510 -0.033 0.000 1.060 156 N CA 1.215 54.056 53.050 -0.348 0.000 0.825 156 N CB -1.999 36.287 38.487 -0.335 0.000 1.132 156 N HN 0.851 nan 8.380 nan 0.000 0.564 157 Y N 1.169 121.457 120.300 -0.020 0.000 2.193 157 Y HA -0.174 4.395 4.550 0.031 0.000 0.285 157 Y C 1.662 177.559 175.900 -0.004 0.000 1.166 157 Y CA 2.221 60.356 58.100 0.059 0.000 1.181 157 Y CB 0.154 38.668 38.460 0.089 0.000 0.976 157 Y HN 0.263 nan 8.280 nan 0.000 0.520 158 E N -0.977 119.151 120.200 -0.120 0.000 2.465 158 E HA 0.258 4.627 4.350 0.032 0.000 0.195 158 E C 1.471 177.988 176.600 -0.137 0.000 1.028 158 E CA 0.427 56.713 56.400 -0.190 0.000 0.899 158 E CB 0.295 29.942 29.700 -0.089 0.000 1.032 158 E HN 0.445 nan 8.360 nan 0.000 0.468 159 A N 1.413 124.158 122.820 -0.126 0.000 2.251 159 A HA 0.383 4.723 4.320 0.032 0.000 0.209 159 A C 1.125 178.658 177.584 -0.085 0.000 1.187 159 A CA 0.719 52.695 52.037 -0.102 0.000 0.823 159 A CB -0.061 18.865 19.000 -0.123 0.000 0.846 159 A HN 0.293 nan 8.150 nan 0.000 0.486 160 G N -0.503 108.236 108.800 -0.101 0.000 2.710 160 G HA2 -0.092 3.887 3.960 0.032 0.000 0.668 160 G HA3 -0.092 3.887 3.960 0.032 0.000 0.668 160 G C -1.515 173.349 174.900 -0.060 0.000 1.320 160 G CA -0.189 44.864 45.100 -0.080 0.000 0.860 160 G HN 0.169 nan 8.290 nan 0.000 0.538 161 P HA 0.162 nan 4.420 nan 0.000 0.240 161 P C 0.509 177.799 177.300 -0.017 0.000 1.190 161 P CA 1.074 64.155 63.100 -0.032 0.000 0.781 161 P CB 0.247 31.930 31.700 -0.028 0.000 0.931 162 D N 0.132 120.523 120.400 -0.015 0.000 2.355 162 D HA 0.116 4.775 4.640 0.032 0.000 0.218 162 D C 1.006 177.308 176.300 0.003 0.000 1.004 162 D CA 0.265 54.263 54.000 -0.004 0.000 0.880 162 D CB 0.135 40.934 40.800 -0.002 0.000 0.911 162 D HN 0.160 nan 8.370 nan 0.000 0.528 163 A N 0.460 123.277 122.820 -0.004 0.000 2.302 163 A HA 0.408 4.748 4.320 0.032 0.000 0.285 163 A C 0.255 177.852 177.584 0.022 0.000 1.105 163 A CA -0.448 51.591 52.037 0.004 0.000 0.816 163 A CB 0.976 19.959 19.000 -0.028 0.000 1.067 163 A HN -0.050 nan 8.150 nan 0.000 0.489 164 V N 2.345 122.288 119.914 0.049 0.000 2.555 164 V HA 0.144 4.283 4.120 0.032 0.000 0.286 164 V C 0.086 176.230 176.094 0.083 0.000 1.044 164 V CA -0.119 62.221 62.300 0.067 0.000 1.026 164 V CB 0.812 32.691 31.823 0.092 0.000 0.981 164 V HN 0.710 nan 8.190 nan 0.000 0.480 165 L N 5.765 127.030 121.223 0.071 0.000 2.265 165 L HA 0.811 5.170 4.340 0.032 0.000 0.288 165 L C 0.430 177.347 176.870 0.078 0.000 1.058 165 L CA 1.179 56.071 54.840 0.088 0.000 0.809 165 L CB 0.441 42.550 42.059 0.084 0.000 1.179 165 L HN 1.012 nan 8.230 nan 0.000 0.429 166 G N 4.484 113.367 108.800 0.138 0.000 2.692 166 G HA2 0.067 4.047 3.960 0.032 0.000 0.686 166 G HA3 0.067 4.047 3.960 0.032 0.000 0.686 166 G C -1.102 173.873 174.900 0.124 0.000 1.243 166 G CA -0.269 44.883 45.100 0.087 0.000 0.782 166 G HN 1.088 nan 8.290 nan 0.000 0.625 167 R N -1.252 119.271 120.500 0.039 0.000 2.716 167 R HA 0.851 5.211 4.340 0.032 0.000 0.271 167 R C -1.054 175.196 176.300 -0.084 0.000 1.028 167 R CA -0.838 55.240 56.100 -0.035 0.000 0.883 167 R CB 1.340 31.549 30.300 -0.151 0.000 1.250 167 R HN 0.689 nan 8.270 nan 0.000 0.465 168 T N 2.005 116.520 114.554 -0.066 0.000 2.848 168 T HA 0.524 4.893 4.350 0.032 0.000 0.285 168 T C -0.289 174.519 174.700 0.181 0.000 0.995 168 T CA -0.618 61.431 62.100 -0.084 0.000 0.970 168 T CB 1.081 69.657 68.868 -0.486 0.000 0.976 168 T HN 0.383 nan 8.240 nan 0.000 0.441 169 I N 3.796 124.492 120.570 0.210 0.000 2.493 169 I HA 0.680 4.869 4.170 0.032 0.000 0.298 169 I C -0.603 175.797 176.117 0.472 0.000 0.998 169 I CA -0.916 60.588 61.300 0.342 0.000 1.137 169 I CB 1.590 39.700 38.000 0.185 0.000 1.310 169 I HN 0.664 nan 8.210 nan 0.000 0.445 170 W N 4.146 125.671 121.300 0.375 0.000 3.118 170 W HA 0.841 5.520 4.660 0.032 0.000 0.328 170 W C -1.222 175.535 176.519 0.396 0.000 1.239 170 W CA -1.313 56.242 57.345 0.350 0.000 1.176 170 W CB 1.217 30.923 29.460 0.411 0.000 1.433 170 W HN 0.645 nan 8.180 nan 0.000 0.562 171 G N 0.187 109.257 108.800 0.451 0.000 2.698 171 G HA2 0.625 4.604 3.960 0.032 0.000 0.293 171 G HA3 0.625 4.604 3.960 0.032 0.000 0.293 171 G C -2.564 172.553 174.900 0.362 0.000 1.437 171 G CA -0.762 44.475 45.100 0.228 0.000 0.852 171 G HN 0.613 nan 8.290 nan 0.000 0.499 172 V N 1.273 121.368 119.914 0.301 0.000 2.668 172 V HA 0.379 4.518 4.120 0.032 0.000 0.304 172 V C 0.063 176.308 176.094 0.252 0.000 1.071 172 V CA -0.678 61.801 62.300 0.299 0.000 0.894 172 V CB 1.683 33.731 31.823 0.374 0.000 1.008 172 V HN 0.739 nan 8.190 nan 0.000 0.425 173 L N 4.582 125.961 121.223 0.260 0.000 2.462 173 L HA 0.452 4.811 4.340 0.032 0.000 0.272 173 L C 1.451 178.476 176.870 0.257 0.000 1.166 173 L CA 1.402 56.387 54.840 0.242 0.000 0.880 173 L CB 0.203 42.421 42.059 0.265 0.000 1.142 173 L HN 1.075 nan 8.230 nan 0.000 0.473 174 G N 2.818 111.701 108.800 0.138 0.000 2.259 174 G HA2 -0.249 3.730 3.960 0.032 0.000 0.217 174 G HA3 -0.249 3.730 3.960 0.032 0.000 0.217 174 G C 0.573 175.534 174.900 0.102 0.000 1.001 174 G CA 0.139 45.292 45.100 0.087 0.000 0.627 174 G HN 0.519 nan 8.290 nan 0.000 0.501 175 L N 0.544 121.859 121.223 0.154 0.000 2.672 175 L HA 0.553 4.912 4.340 0.032 0.000 0.236 175 L C 1.592 178.526 176.870 0.108 0.000 1.092 175 L CA 0.763 55.716 54.840 0.188 0.000 0.887 175 L CB 0.460 42.711 42.059 0.320 0.000 1.168 175 L HN 1.229 nan 8.230 nan 0.000 0.502 176 G N 0.568 109.363 108.800 -0.008 0.000 2.500 176 G HA2 0.110 4.089 3.960 0.032 0.000 0.209 176 G HA3 0.110 4.089 3.960 0.032 0.000 0.209 176 G C -0.994 173.637 174.900 -0.449 0.000 1.283 176 G CA -0.354 44.596 45.100 -0.250 0.000 0.960 176 G HN 0.410 nan 8.290 nan 0.000 0.528 177 A N -1.026 121.330 122.820 -0.773 0.000 2.454 177 A HA 0.987 5.326 4.320 0.032 0.000 0.302 177 A C -1.123 175.762 177.584 -1.166 0.000 1.079 177 A CA -0.473 51.164 52.037 -0.668 0.000 0.731 177 A CB 1.336 20.312 19.000 -0.041 0.000 1.299 177 A HN 1.564 nan 8.150 nan 0.000 0.413 178 F N -0.493 119.196 119.950 -0.435 0.000 2.599 178 F HA 0.653 5.200 4.527 0.033 0.000 0.311 178 F C 1.013 176.739 175.800 -0.124 0.000 1.076 178 F CA 0.260 57.983 58.000 -0.462 0.000 0.937 178 F CB 2.637 41.210 39.000 -0.712 0.000 1.282 178 F HN 1.273 nan 8.300 nan 0.000 0.460 179 G N 1.105 109.956 108.800 0.084 0.000 2.163 179 G HA2 -0.153 3.826 3.960 0.032 0.000 0.213 179 G HA3 -0.153 3.826 3.960 0.032 0.000 0.213 179 G C -0.576 174.431 174.900 0.177 0.000 0.991 179 G CA 0.007 45.236 45.100 0.214 0.000 0.653 179 G HN 1.054 nan 8.290 nan 0.000 0.518 180 F N -1.671 118.269 119.950 -0.017 0.000 2.711 180 F HA 0.826 5.373 4.527 0.034 0.000 0.313 180 F C -0.540 175.241 175.800 -0.031 0.000 1.141 180 F CA -1.799 56.172 58.000 -0.049 0.000 0.941 180 F CB 0.920 39.874 39.000 -0.077 0.000 1.349 180 F HN -0.021 nan 8.300 nan 0.000 0.464 181 Q N 2.077 121.920 119.800 0.072 0.000 2.372 181 Q HA 0.467 4.826 4.340 0.032 0.000 0.259 181 Q C -1.076 175.020 176.000 0.161 0.000 0.993 181 Q CA -1.001 54.808 55.803 0.011 0.000 0.854 181 Q CB 1.994 30.758 28.738 0.042 0.000 1.231 181 Q HN 0.697 nan 8.270 nan 0.000 0.462 182 L N 3.545 124.820 121.223 0.088 0.000 2.499 182 L HA 0.156 4.515 4.340 0.032 0.000 0.273 182 L C -0.661 176.270 176.870 0.101 0.000 1.195 182 L CA 1.145 56.096 54.840 0.186 0.000 0.882 182 L CB 0.228 42.351 42.059 0.106 0.000 1.133 182 L HN 0.497 nan 8.230 nan 0.000 0.483 183 K N 3.574 124.034 120.400 0.100 0.000 2.527 183 K HA 0.457 4.797 4.320 0.032 0.000 0.260 183 K C -1.296 175.334 176.600 0.049 0.000 0.937 183 K CA -0.666 55.658 56.287 0.061 0.000 0.826 183 K CB 1.417 33.952 32.500 0.059 0.000 1.359 183 K HN 0.711 nan 8.250 nan 0.000 0.434 184 E N 1.518 121.739 120.200 0.035 0.000 2.222 184 E HA 0.255 4.624 4.350 0.032 0.000 0.272 184 E C -0.573 176.037 176.600 0.018 0.000 0.982 184 E CA -1.095 55.322 56.400 0.028 0.000 0.842 184 E CB 2.113 31.829 29.700 0.026 0.000 1.144 184 E HN 0.234 nan 8.360 nan 0.000 0.397 185 V N 3.441 123.362 119.914 0.013 0.000 2.843 185 V HA 0.052 4.191 4.120 0.032 0.000 0.305 185 V C -1.793 174.292 176.094 -0.014 0.000 1.065 185 V CA -1.122 61.178 62.300 0.000 0.000 1.116 185 V CB 0.055 31.877 31.823 -0.002 0.000 0.968 185 V HN 0.658 nan 8.190 nan 0.000 0.487 186 P HA 0.114 nan 4.420 nan 0.000 0.265 186 P C -0.351 176.914 177.300 -0.058 0.000 1.187 186 P CA -0.049 63.033 63.100 -0.030 0.000 0.766 186 P CB 0.308 31.992 31.700 -0.026 0.000 0.820 187 A N 2.540 125.328 122.820 -0.054 0.000 2.520 187 A HA 0.402 4.741 4.320 0.032 0.000 0.235 187 A C 1.602 179.114 177.584 -0.121 0.000 1.065 187 A CA 0.567 52.560 52.037 -0.074 0.000 0.764 187 A CB -1.163 17.809 19.000 -0.047 0.000 1.002 187 A HN 0.949 nan 8.150 nan 0.000 0.502 188 G N 0.580 109.271 108.800 -0.182 0.000 2.175 188 G HA2 -0.233 3.746 3.960 0.032 0.000 0.265 188 G HA3 -0.233 3.746 3.960 0.032 0.000 0.265 188 G C 0.252 174.894 174.900 -0.431 0.000 0.979 188 G CA 0.904 45.842 45.100 -0.270 0.000 0.663 188 G HN 0.708 nan 8.290 nan 0.000 0.533 189 K N 0.935 121.103 120.400 -0.385 0.000 2.185 189 K HA 0.468 4.807 4.320 0.032 0.000 0.269 189 K C -0.416 175.943 176.600 -0.402 0.000 0.987 189 K CA -0.581 55.521 56.287 -0.308 0.000 0.865 189 K CB 0.883 33.309 32.500 -0.124 0.000 1.090 189 K HN 0.388 nan 8.250 nan 0.000 0.450 190 H N 3.743 122.819 119.070 0.010 0.000 2.661 190 H HA 0.368 4.942 4.556 0.030 0.000 0.290 190 H C -0.158 175.234 175.328 0.107 0.000 1.082 190 H CA -0.453 55.651 56.048 0.094 0.000 1.234 190 H CB 0.492 30.309 29.762 0.092 0.000 1.387 190 H HN 0.352 nan 8.280 nan 0.000 0.476 191 I N 5.176 125.848 120.570 0.170 0.000 2.390 191 I HA 0.153 4.342 4.170 0.032 0.000 0.283 191 I C -0.305 175.864 176.117 0.087 0.000 1.016 191 I CA -0.568 60.794 61.300 0.103 0.000 1.151 191 I CB 1.196 39.227 38.000 0.051 0.000 1.293 191 I HN 0.265 nan 8.210 nan 0.000 0.458 192 I N 4.705 125.335 120.570 0.100 0.000 2.359 192 I HA 0.323 4.513 4.170 0.032 0.000 0.294 192 I C 0.485 176.644 176.117 0.071 0.000 0.987 192 I CA -0.294 61.054 61.300 0.081 0.000 1.225 192 I CB 1.469 39.539 38.000 0.117 0.000 1.366 192 I HN 0.430 nan 8.210 nan 0.000 0.466 193 T N 4.551 119.149 114.554 0.073 0.000 2.855 193 T HA 0.693 5.063 4.350 0.032 0.000 0.281 193 T C -0.308 174.478 174.700 0.145 0.000 1.007 193 T CA -0.083 62.050 62.100 0.056 0.000 1.009 193 T CB 1.181 70.035 68.868 -0.023 0.000 0.983 193 T HN 0.851 nan 8.240 nan 0.000 0.455 194 T N 1.289 115.908 114.554 0.108 0.000 2.665 194 T HA 0.463 4.833 4.350 0.032 0.000 0.303 194 T C -0.487 174.264 174.700 0.085 0.000 1.334 194 T CA -0.383 61.831 62.100 0.190 0.000 1.011 194 T CB 1.362 70.365 68.868 0.226 0.000 1.573 194 T HN 0.749 nan 8.240 nan 0.000 0.492 195 T N 0.807 115.428 114.554 0.112 0.000 2.946 195 T HA 0.199 4.568 4.350 0.032 0.000 0.311 195 T C 1.197 175.920 174.700 0.039 0.000 1.063 195 T CA 0.449 62.569 62.100 0.034 0.000 1.139 195 T CB 0.461 69.393 68.868 0.106 0.000 0.994 195 T HN 0.581 nan 8.240 nan 0.000 0.547 196 R N 1.955 122.448 120.500 -0.013 0.000 2.105 196 R HA 0.145 4.504 4.340 0.032 0.000 0.214 196 R C 1.976 178.233 176.300 -0.071 0.000 1.091 196 R CA 0.762 56.844 56.100 -0.030 0.000 1.007 196 R CB 0.021 30.296 30.300 -0.043 0.000 0.912 196 R HN 0.599 nan 8.270 nan 0.000 0.450 197 S N -0.951 114.643 115.700 -0.177 0.000 2.523 197 S HA 0.111 4.601 4.470 0.032 0.000 0.217 197 S C -0.288 174.003 174.600 -0.515 0.000 0.996 197 S CA -0.120 57.856 58.200 -0.373 0.000 0.921 197 S CB 0.512 63.390 63.200 -0.536 0.000 0.829 197 S HN 0.426 nan 8.310 nan 0.000 0.495 198 H N 0.386 119.513 119.070 0.096 0.000 2.587 198 H HA 0.422 4.997 4.556 0.032 0.000 0.245 198 H C -0.036 175.423 175.328 0.219 0.000 1.238 198 H CA -0.222 55.920 56.048 0.157 0.000 0.963 198 H CB 0.499 30.379 29.762 0.196 0.000 1.904 198 H HN 0.072 nan 8.280 nan 0.000 0.584 199 S N 1.599 117.413 115.700 0.190 0.000 2.617 199 S HA 0.397 4.886 4.470 0.032 0.000 0.269 199 S C 0.094 174.764 174.600 0.116 0.000 1.292 199 S CA -0.544 57.758 58.200 0.169 0.000 1.010 199 S CB 0.519 63.783 63.200 0.106 0.000 0.944 199 S HN 0.776 nan 8.310 nan 0.000 0.536 200 N N 0.833 119.581 118.700 0.080 0.000 3.020 200 N HA 0.260 5.019 4.740 0.032 0.000 0.248 200 N C -0.051 175.471 175.510 0.020 0.000 1.480 200 N CA -0.925 52.150 53.050 0.041 0.000 0.874 200 N CB 0.521 39.025 38.487 0.028 0.000 1.433 200 N HN 0.452 nan 8.380 nan 0.000 0.530 201 K N -0.721 119.684 120.400 0.008 0.000 2.063 201 K HA -0.060 4.279 4.320 0.032 0.000 0.208 201 K C 1.352 177.943 176.600 -0.014 0.000 1.048 201 K CA 1.352 57.639 56.287 -0.000 0.000 0.928 201 K CB -0.274 32.223 32.500 -0.004 0.000 0.713 201 K HN 0.485 nan 8.250 nan 0.000 0.442 202 L N 0.488 121.693 121.223 -0.031 0.000 2.046 202 L HA -0.160 4.199 4.340 0.032 0.000 0.208 202 L C 2.075 178.909 176.870 -0.060 0.000 1.077 202 L CA 1.210 56.017 54.840 -0.055 0.000 0.747 202 L CB -0.247 41.763 42.059 -0.082 0.000 0.896 202 L HN 0.007 nan 8.230 nan 0.000 0.432 203 V N -0.693 119.191 119.914 -0.050 0.000 2.295 203 V HA -0.312 3.828 4.120 0.032 0.000 0.246 203 V C 2.623 178.730 176.094 0.023 0.000 1.049 203 V CA 2.236 64.524 62.300 -0.020 0.000 1.024 203 V CB -1.147 30.707 31.823 0.050 0.000 0.648 203 V HN 0.742 nan 8.190 nan 0.000 0.447 204 T N -2.773 111.798 114.554 0.028 0.000 2.904 204 T HA -0.159 4.210 4.350 0.032 0.000 0.267 204 T C 1.533 176.242 174.700 0.016 0.000 1.059 204 T CA 1.328 63.447 62.100 0.033 0.000 1.137 204 T CB -0.385 68.503 68.868 0.033 0.000 0.879 204 T HN 0.377 nan 8.240 nan 0.000 0.467 205 D N 0.574 120.973 120.400 -0.001 0.000 2.117 205 D HA -0.038 4.621 4.640 0.032 0.000 0.197 205 D C 2.258 178.547 176.300 -0.018 0.000 0.987 205 D CA 0.667 54.660 54.000 -0.012 0.000 0.829 205 D CB -0.872 39.913 40.800 -0.024 0.000 0.961 205 D HN 0.443 nan 8.370 nan 0.000 0.460 206 C N 0.157 119.441 119.300 -0.026 0.000 2.425 206 C HA -0.077 4.402 4.460 0.032 0.000 0.277 206 C C 2.807 177.796 174.990 -0.001 0.000 1.280 206 C CA 0.385 59.383 59.018 -0.034 0.000 1.744 206 C CB -0.861 26.844 27.740 -0.058 0.000 1.989 206 C HN 0.099 nan 8.230 nan 0.000 0.491 207 V N 1.409 121.338 119.914 0.026 0.000 2.295 207 V HA -0.188 3.951 4.120 0.032 0.000 0.246 207 V C 2.835 178.959 176.094 0.050 0.000 1.049 207 V CA 2.299 64.632 62.300 0.056 0.000 1.024 207 V CB -1.299 30.567 31.823 0.071 0.000 0.648 207 V HN 0.653 nan 8.190 nan 0.000 0.447 208 A N -0.049 122.789 122.820 0.030 0.000 1.940 208 A HA -0.127 4.212 4.320 0.032 0.000 0.219 208 A C 2.337 179.927 177.584 0.009 0.000 1.176 208 A CA 1.981 54.032 52.037 0.024 0.000 0.631 208 A CB -0.717 18.291 19.000 0.013 0.000 0.814 208 A HN 0.614 nan 8.150 nan 0.000 0.446 209 A N -1.126 121.687 122.820 -0.011 0.000 2.121 209 A HA 0.005 4.345 4.320 0.032 0.000 0.218 209 A C 1.845 179.389 177.584 -0.065 0.000 1.154 209 A CA 1.442 53.452 52.037 -0.046 0.000 0.679 209 A CB -0.399 18.562 19.000 -0.066 0.000 0.795 209 A HN 0.435 nan 8.150 nan 0.000 0.458 210 M N -0.889 118.707 119.600 -0.007 0.000 2.618 210 M HA 0.064 4.563 4.480 0.032 0.000 0.240 210 M C 0.546 176.880 176.300 0.056 0.000 1.123 210 M CA 0.203 55.516 55.300 0.023 0.000 1.060 210 M CB -1.461 31.267 32.600 0.212 0.000 1.535 210 M HN 0.516 nan 8.290 nan 0.000 0.507 211 N N 1.617 120.343 118.700 0.044 0.000 2.696 211 N HA -0.087 4.673 4.740 0.032 0.000 0.256 211 N C -2.553 173.040 175.510 0.138 0.000 1.031 211 N CA 0.146 53.240 53.050 0.074 0.000 0.730 211 N CB -0.642 37.883 38.487 0.064 0.000 0.894 211 N HN 0.222 nan 8.380 nan 0.000 0.544 212 P HA 0.133 nan 4.420 nan 0.000 0.271 212 P C 0.225 177.611 177.300 0.143 0.000 1.216 212 P CA 0.001 63.207 63.100 0.176 0.000 0.771 212 P CB 0.713 32.497 31.700 0.141 0.000 0.864 213 D N 1.046 121.537 120.400 0.152 0.000 2.194 213 D HA 0.064 4.723 4.640 0.032 0.000 0.204 213 D C 0.661 177.003 176.300 0.070 0.000 0.964 213 D CA 1.173 55.228 54.000 0.092 0.000 0.846 213 D CB 0.390 41.230 40.800 0.067 0.000 0.962 213 D HN 0.491 nan 8.370 nan 0.000 0.490 214 A N 0.167 123.035 122.820 0.079 0.000 2.549 214 A HA 0.542 4.881 4.320 0.032 0.000 0.297 214 A C -1.213 176.413 177.584 0.070 0.000 1.061 214 A CA -0.558 51.515 52.037 0.060 0.000 0.690 214 A CB 2.062 21.088 19.000 0.043 0.000 1.287 214 A HN -0.098 nan 8.150 nan 0.000 0.402 215 V N 2.638 122.587 119.914 0.058 0.000 2.487 215 V HA 0.461 4.600 4.120 0.032 0.000 0.298 215 V C -0.446 175.673 176.094 0.042 0.000 1.028 215 V CA -0.324 62.011 62.300 0.059 0.000 0.860 215 V CB 1.363 33.223 31.823 0.062 0.000 0.991 215 V HN 0.758 nan 8.190 nan 0.000 0.427 216 L N 5.120 126.365 121.223 0.037 0.000 2.322 216 L HA 0.666 5.025 4.340 0.032 0.000 0.279 216 L C 0.130 177.011 176.870 0.018 0.000 1.036 216 L CA -0.667 54.185 54.840 0.019 0.000 0.807 216 L CB 1.512 43.574 42.059 0.005 0.000 1.226 216 L HN 0.505 nan 8.230 nan 0.000 0.433 217 R N 2.810 123.315 120.500 0.009 0.000 2.371 217 R HA 0.579 4.938 4.340 0.032 0.000 0.312 217 R C -1.141 175.151 176.300 -0.015 0.000 0.980 217 R CA -0.421 55.683 56.100 0.006 0.000 0.867 217 R CB 1.876 32.183 30.300 0.011 0.000 1.163 217 R HN 0.538 nan 8.270 nan 0.000 0.492 218 V N -0.960 118.934 119.914 -0.033 0.000 3.078 218 V HA 0.846 4.985 4.120 0.032 0.000 0.311 218 V C 0.130 176.184 176.094 -0.066 0.000 1.138 218 V CA -0.981 61.290 62.300 -0.048 0.000 1.007 218 V CB 1.949 33.737 31.823 -0.058 0.000 1.045 218 V HN 0.648 nan 8.190 nan 0.000 0.432 219 G N 0.188 108.955 108.800 -0.054 0.000 2.476 219 G HA2 0.687 4.666 3.960 0.032 0.000 0.286 219 G HA3 0.687 4.666 3.960 0.032 0.000 0.286 219 G C 0.390 175.244 174.900 -0.075 0.000 1.177 219 G CA -0.136 44.935 45.100 -0.050 0.000 0.870 219 G HN 2.451 nan 8.290 nan 0.000 0.528 220 G N -1.264 107.491 108.800 -0.075 0.000 3.190 220 G HA2 0.333 4.312 3.960 0.032 0.000 0.686 220 G HA3 0.333 4.312 3.960 0.032 0.000 0.686 220 G C 0.767 175.562 174.900 -0.174 0.000 1.033 220 G CA 0.154 45.202 45.100 -0.086 0.000 0.797 220 G HN 1.679 nan 8.290 nan 0.000 0.567 221 A N 1.758 124.502 122.820 -0.126 0.000 1.873 221 A HA 0.307 4.646 4.320 0.032 0.000 0.215 221 A C 2.870 180.366 177.584 -0.146 0.000 1.186 221 A CA 2.560 54.516 52.037 -0.135 0.000 0.616 221 A CB -0.875 18.135 19.000 0.017 0.000 0.823 221 A HN 2.364 nan 8.150 nan 0.000 0.442 222 G N 0.248 108.997 108.800 -0.085 0.000 2.446 222 G HA2 -0.368 3.611 3.960 0.032 0.000 0.217 222 G HA3 -0.368 3.611 3.960 0.032 0.000 0.217 222 G C 1.526 176.351 174.900 -0.125 0.000 1.168 222 G CA 1.477 46.526 45.100 -0.084 0.000 0.771 222 G HN 0.599 nan 8.290 nan 0.000 0.551 223 N N 0.629 119.253 118.700 -0.126 0.000 2.104 223 N HA -0.079 4.680 4.740 0.032 0.000 0.190 223 N C 2.104 177.501 175.510 -0.187 0.000 1.024 223 N CA 1.512 54.489 53.050 -0.122 0.000 0.853 223 N CB -0.263 38.167 38.487 -0.094 0.000 1.008 223 N HN 0.340 nan 8.380 nan 0.000 0.424 224 K N -0.589 119.622 120.400 -0.314 0.000 2.155 224 K HA -0.028 4.311 4.320 0.032 0.000 0.203 224 K C 1.801 178.213 176.600 -0.313 0.000 1.052 224 K CA 0.762 56.788 56.287 -0.435 0.000 0.948 224 K CB -0.048 31.880 32.500 -0.953 0.000 0.728 224 K HN 0.160 nan 8.250 nan 0.000 0.448 225 I N 1.333 121.756 120.570 -0.246 0.000 2.315 225 I HA -0.233 3.956 4.170 0.032 0.000 0.248 225 I C 1.946 177.958 176.117 -0.175 0.000 1.117 225 I CA 1.248 62.461 61.300 -0.145 0.000 1.404 225 I CB -0.144 37.791 38.000 -0.108 0.000 1.071 225 I HN 0.096 nan 8.210 nan 0.000 0.419 226 I N -0.290 120.166 120.570 -0.190 0.000 2.286 226 I HA -0.327 3.862 4.170 0.032 0.000 0.248 226 I C 2.360 178.388 176.117 -0.148 0.000 1.115 226 I CA 1.190 62.364 61.300 -0.210 0.000 1.392 226 I CB -0.456 37.444 38.000 -0.167 0.000 1.065 226 I HN 0.324 nan 8.210 nan 0.000 0.418 227 Q N 0.455 120.184 119.800 -0.117 0.000 2.170 227 Q HA -0.174 4.185 4.340 0.032 0.000 0.203 227 Q C 2.371 178.332 176.000 -0.064 0.000 0.976 227 Q CA 1.299 57.056 55.803 -0.076 0.000 0.858 227 Q CB -0.112 28.578 28.738 -0.081 0.000 0.907 227 Q HN 0.559 nan 8.270 nan 0.000 0.433 228 L N 0.588 121.764 121.223 -0.078 0.000 2.027 228 L HA -0.138 4.221 4.340 0.032 0.000 0.206 228 L C 2.480 179.323 176.870 -0.045 0.000 1.074 228 L CA 0.952 55.764 54.840 -0.047 0.000 0.745 228 L CB -0.618 41.422 42.059 -0.032 0.000 0.898 228 L HN 0.341 nan 8.230 nan 0.000 0.433 229 I N -2.675 117.832 120.570 -0.105 0.000 2.928 229 I HA -0.112 4.078 4.170 0.032 0.000 0.266 229 I C 1.405 177.521 176.117 -0.002 0.000 1.234 229 I CA 1.318 62.556 61.300 -0.104 0.000 1.483 229 I CB -0.274 37.510 38.000 -0.359 0.000 1.097 229 I HN 0.270 nan 8.210 nan 0.000 0.455 230 E N 1.450 121.641 120.200 -0.014 0.000 2.501 230 E HA 0.207 4.576 4.350 0.032 0.000 0.201 230 E C 1.069 177.695 176.600 0.043 0.000 1.016 230 E CA 0.354 56.785 56.400 0.052 0.000 0.920 230 E CB 0.590 30.319 29.700 0.049 0.000 1.023 230 E HN 0.703 nan 8.360 nan 0.000 0.474 231 G N 2.557 111.371 108.800 0.025 0.000 2.176 231 G HA2 -0.339 3.640 3.960 0.032 0.000 0.252 231 G HA3 -0.339 3.640 3.960 0.032 0.000 0.252 231 G C 0.749 175.659 174.900 0.016 0.000 1.024 231 G CA 0.706 45.819 45.100 0.022 0.000 0.755 231 G HN 0.250 nan 8.290 nan 0.000 0.507 232 K N -0.516 119.889 120.400 0.008 0.000 2.323 232 K HA 0.517 4.857 4.320 0.032 0.000 0.197 232 K C 1.149 177.749 176.600 0.001 0.000 1.043 232 K CA 1.040 57.331 56.287 0.006 0.000 0.997 232 K CB 0.504 33.007 32.500 0.005 0.000 0.807 232 K HN 0.767 nan 8.250 nan 0.000 0.497 233 A N 0.265 123.082 122.820 -0.006 0.000 2.556 233 A HA 0.362 4.701 4.320 0.032 0.000 0.294 233 A C 0.334 177.912 177.584 -0.010 0.000 1.091 233 A CA -0.617 51.417 52.037 -0.005 0.000 0.704 233 A CB 1.466 20.456 19.000 -0.017 0.000 1.300 233 A HN 0.032 nan 8.150 nan 0.000 0.406 234 S N -0.156 115.536 115.700 -0.013 0.000 2.497 234 S HA 0.576 5.066 4.470 0.032 0.000 0.218 234 S C 0.624 175.098 174.600 -0.210 0.000 1.023 234 S CA 0.809 58.990 58.200 -0.031 0.000 0.913 234 S CB 0.148 63.400 63.200 0.087 0.000 0.800 234 S HN 2.245 nan 8.310 nan 0.000 0.505 235 A N 0.725 123.387 122.820 -0.263 0.000 2.520 235 A HA 0.613 4.952 4.320 0.032 0.000 0.298 235 A C -1.841 175.709 177.584 -0.057 0.000 1.051 235 A CA -0.602 51.218 52.037 -0.361 0.000 0.690 235 A CB 0.956 19.352 19.000 -1.007 0.000 1.281 235 A HN 0.409 nan 8.150 nan 0.000 0.402 236 Y N 2.450 122.673 120.300 -0.128 0.000 2.353 236 Y HA 0.608 5.172 4.550 0.023 0.000 0.340 236 Y C -1.250 174.646 175.900 -0.007 0.000 0.972 236 Y CA -1.532 56.538 58.100 -0.049 0.000 1.157 236 Y CB 1.282 39.720 38.460 -0.038 0.000 1.157 236 Y HN 0.439 nan 8.280 nan 0.000 0.495 237 V N 8.731 128.723 119.914 0.130 0.000 2.409 237 V HA 0.315 4.454 4.120 0.032 0.000 0.290 237 V C -1.317 174.839 176.094 0.102 0.000 1.017 237 V CA -0.767 61.534 62.300 0.002 0.000 0.841 237 V CB 1.172 33.019 31.823 0.040 0.000 1.003 237 V HN 0.600 nan 8.190 nan 0.000 0.426 238 F N 4.921 124.736 119.950 -0.225 0.000 2.691 238 F HA 0.722 5.260 4.527 0.018 0.000 0.371 238 F C 0.403 176.135 175.800 -0.113 0.000 1.159 238 F CA -1.037 56.888 58.000 -0.125 0.000 1.174 238 F CB 1.137 40.042 39.000 -0.158 0.000 1.419 238 F HN 0.516 nan 8.300 nan 0.000 0.514 239 A N 3.904 126.524 122.820 -0.335 0.000 3.056 239 A HA 0.589 4.928 4.320 0.032 0.000 0.274 239 A C 0.087 177.385 177.584 -0.475 0.000 1.661 239 A CA 0.412 52.247 52.037 -0.336 0.000 1.363 239 A CB -0.450 18.432 19.000 -0.197 0.000 1.139 239 A HN 0.675 nan 8.150 nan 0.000 0.598 240 S N 1.508 116.775 115.700 -0.722 0.000 2.558 240 S HA 0.631 5.120 4.470 0.032 0.000 0.277 240 S C -3.352 170.931 174.600 -0.530 0.000 1.143 240 S CA -0.984 56.816 58.200 -0.666 0.000 0.865 240 S CB 1.497 64.173 63.200 -0.874 0.000 1.102 240 S HN 0.218 nan 8.310 nan 0.000 0.454 241 P HA 0.525 nan 4.420 nan 0.000 0.273 241 P C 0.839 178.136 177.300 -0.005 0.000 1.250 241 P CA 1.011 64.046 63.100 -0.108 0.000 0.793 241 P CB 0.558 32.217 31.700 -0.069 0.000 1.011 242 G N -1.343 107.498 108.800 0.067 0.000 3.288 242 G HA2 -0.155 3.824 3.960 0.032 0.000 0.195 242 G HA3 -0.155 3.824 3.960 0.032 0.000 0.195 242 G C 0.181 175.138 174.900 0.094 0.000 1.093 242 G CA 0.092 45.264 45.100 0.119 0.000 0.852 242 G HN 0.913 nan 8.290 nan 0.000 0.453 243 C N 1.940 121.338 119.300 0.162 0.000 2.382 243 C HA 0.959 5.438 4.460 0.032 0.000 0.363 243 C C 0.187 175.096 174.990 -0.135 0.000 1.213 243 C CA -0.856 58.177 59.018 0.025 0.000 2.363 243 C CB 1.600 29.375 27.740 0.057 0.000 2.397 243 C HN 0.525 nan 8.230 nan 0.000 0.573 244 K N 1.160 121.356 120.400 -0.340 0.000 2.349 244 K HA 0.395 4.734 4.320 0.032 0.000 0.243 244 K C 0.536 176.663 176.600 -0.789 0.000 1.058 244 K CA -0.843 55.028 56.287 -0.694 0.000 0.871 244 K CB 0.943 32.663 32.500 -1.299 0.000 1.337 244 K HN 0.517 nan 8.250 nan 0.000 0.469 245 K N 0.410 120.245 120.400 -0.941 0.000 2.147 245 K HA -0.122 4.217 4.320 0.032 0.000 0.205 245 K C 1.900 178.212 176.600 -0.480 0.000 1.049 245 K CA 1.584 57.384 56.287 -0.812 0.000 0.936 245 K CB -0.205 31.437 32.500 -1.429 0.000 0.722 245 K HN 0.652 nan 8.250 nan 0.000 0.446 246 W N 1.811 123.091 121.300 -0.034 0.000 2.465 246 W HA -0.020 4.659 4.660 0.031 0.000 0.268 246 W C 0.955 177.495 176.519 0.036 0.000 1.242 246 W CA 0.360 57.769 57.345 0.107 0.000 1.248 246 W CB -0.592 28.972 29.460 0.174 0.000 1.118 246 W HN -0.074 nan 8.180 nan 0.000 0.587 247 D N 0.585 120.994 120.400 0.015 0.000 2.234 247 D HA -0.110 4.549 4.640 0.032 0.000 0.205 247 D C 1.977 178.293 176.300 0.027 0.000 0.962 247 D CA 2.373 56.411 54.000 0.064 0.000 0.855 247 D CB -0.213 40.583 40.800 -0.006 0.000 0.951 247 D HN 0.415 nan 8.370 nan 0.000 0.500 248 T N -2.585 111.960 114.554 -0.015 0.000 2.990 248 T HA 0.021 4.391 4.350 0.032 0.000 0.250 248 T C 2.145 176.825 174.700 -0.034 0.000 1.041 248 T CA -0.109 61.999 62.100 0.013 0.000 1.010 248 T CB -0.367 68.524 68.868 0.038 0.000 1.003 248 T HN 0.082 nan 8.240 nan 0.000 0.499 249 C N 2.086 121.321 119.300 -0.108 0.000 2.455 249 C HA 0.270 4.749 4.460 0.032 0.000 0.281 249 C C 3.224 178.068 174.990 -0.243 0.000 1.237 249 C CA 1.196 59.945 59.018 -0.447 0.000 1.726 249 C CB -1.390 26.124 27.740 -0.378 0.000 2.068 249 C HN 0.685 nan 8.230 nan 0.000 0.466 250 A N 1.116 123.890 122.820 -0.077 0.000 1.902 250 A HA -0.021 4.319 4.320 0.032 0.000 0.217 250 A C 0.109 177.661 177.584 -0.053 0.000 1.181 250 A CA 1.962 53.980 52.037 -0.032 0.000 0.623 250 A CB -1.915 17.101 19.000 0.027 0.000 0.818 250 A HN 0.563 nan 8.150 nan 0.000 0.443 251 P HA -0.173 nan 4.420 nan 0.000 0.217 251 P C 1.340 178.566 177.300 -0.123 0.000 1.150 251 P CA 1.554 64.607 63.100 -0.078 0.000 0.832 251 P CB -0.130 31.540 31.700 -0.051 0.000 0.787 252 E N -0.412 119.691 120.200 -0.162 0.000 2.150 252 E HA -0.118 4.251 4.350 0.032 0.000 0.193 252 E C 1.653 178.058 176.600 -0.324 0.000 0.985 252 E CA 1.110 57.327 56.400 -0.306 0.000 0.814 252 E CB -1.184 28.325 29.700 -0.319 0.000 0.752 252 E HN -0.025 nan 8.360 nan 0.000 0.466 253 V N 1.598 121.421 119.914 -0.151 0.000 2.287 253 V HA -0.261 3.878 4.120 0.032 0.000 0.248 253 V C 2.457 178.553 176.094 0.004 0.000 1.053 253 V CA 1.528 63.816 62.300 -0.021 0.000 1.027 253 V CB -0.462 31.369 31.823 0.013 0.000 0.646 253 V HN 0.361 nan 8.190 nan 0.000 0.447 254 I N -0.517 120.035 120.570 -0.030 0.000 2.179 254 I HA -0.198 3.991 4.170 0.032 0.000 0.242 254 I C 2.390 178.477 176.117 -0.051 0.000 1.088 254 I CA 1.554 62.835 61.300 -0.031 0.000 1.357 254 I CB -1.307 36.636 38.000 -0.096 0.000 1.051 254 I HN 0.309 nan 8.210 nan 0.000 0.409 255 L N 0.802 121.966 121.223 -0.098 0.000 1.994 255 L HA -0.224 4.135 4.340 0.032 0.000 0.208 255 L C 2.614 179.501 176.870 0.029 0.000 1.071 255 L CA 1.998 56.794 54.840 -0.072 0.000 0.745 255 L CB -1.034 40.957 42.059 -0.113 0.000 0.892 255 L HN 0.285 nan 8.230 nan 0.000 0.431 256 H N -1.203 117.866 119.070 -0.001 0.000 2.352 256 H HA -0.141 4.435 4.556 0.033 0.000 0.299 256 H C 2.090 177.422 175.328 0.008 0.000 1.097 256 H CA 0.829 56.880 56.048 0.005 0.000 1.311 256 H CB -0.042 29.728 29.762 0.013 0.000 1.377 256 H HN 0.538 nan 8.280 nan 0.000 0.504 257 A N 0.841 123.743 122.820 0.137 0.000 2.070 257 A HA -0.101 4.238 4.320 0.032 0.000 0.220 257 A C 2.033 179.635 177.584 0.030 0.000 1.159 257 A CA 1.559 53.633 52.037 0.062 0.000 0.656 257 A CB -0.365 18.650 19.000 0.025 0.000 0.800 257 A HN 0.337 nan 8.150 nan 0.000 0.453 258 V N -4.680 115.268 119.914 0.057 0.000 3.177 258 V HA 0.611 4.750 4.120 0.032 0.000 0.342 258 V C 1.041 177.166 176.094 0.052 0.000 1.379 258 V CA 0.366 62.696 62.300 0.051 0.000 1.191 258 V CB -0.793 31.093 31.823 0.105 0.000 1.167 258 V HN 1.341 nan 8.190 nan 0.000 0.471 259 G N -0.569 108.267 108.800 0.060 0.000 2.157 259 G HA2 -0.137 3.842 3.960 0.032 0.000 0.248 259 G HA3 -0.137 3.842 3.960 0.032 0.000 0.248 259 G C 0.595 175.542 174.900 0.078 0.000 0.979 259 G CA 0.100 45.234 45.100 0.056 0.000 0.650 259 G HN 1.355 nan 8.290 nan 0.000 0.529 260 G N -0.711 108.151 108.800 0.103 0.000 2.563 260 G HA2 0.597 4.577 3.960 0.032 0.000 0.283 260 G HA3 0.597 4.577 3.960 0.032 0.000 0.283 260 G C -0.211 174.789 174.900 0.166 0.000 1.309 260 G CA 0.118 45.284 45.100 0.110 0.000 1.022 260 G HN 0.559 nan 8.290 nan 0.000 0.501 261 K N -0.995 119.474 120.400 0.115 0.000 2.468 261 K HA 0.598 4.937 4.320 0.032 0.000 0.252 261 K C -1.746 174.885 176.600 0.050 0.000 0.932 261 K CA -0.664 55.660 56.287 0.061 0.000 0.794 261 K CB 2.053 34.417 32.500 -0.227 0.000 1.241 261 K HN 0.349 nan 8.250 nan 0.000 0.428 262 L N 3.594 124.844 121.223 0.046 0.000 2.406 262 L HA 0.627 4.987 4.340 0.032 0.000 0.272 262 L C -1.102 175.802 176.870 0.058 0.000 0.980 262 L CA -0.038 54.820 54.840 0.030 0.000 0.831 262 L CB 1.959 43.983 42.059 -0.058 0.000 1.253 262 L HN 0.956 nan 8.230 nan 0.000 0.406 263 T N -0.756 113.849 114.554 0.085 0.000 2.778 263 T HA 0.512 4.881 4.350 0.032 0.000 0.293 263 T C -0.743 173.991 174.700 0.058 0.000 1.144 263 T CA -0.784 61.365 62.100 0.082 0.000 1.010 263 T CB 1.461 70.409 68.868 0.132 0.000 1.325 263 T HN 0.585 nan 8.240 nan 0.000 0.515 264 D N 0.151 120.580 120.400 0.049 0.000 2.414 264 D HA 0.168 4.828 4.640 0.032 0.000 0.251 264 D C 1.471 177.794 176.300 0.039 0.000 1.252 264 D CA -0.659 53.360 54.000 0.032 0.000 0.999 264 D CB 0.112 40.939 40.800 0.045 0.000 1.093 264 D HN 0.618 nan 8.370 nan 0.000 0.515 265 I N -2.713 117.836 120.570 -0.036 0.000 2.830 265 I HA -0.038 4.152 4.170 0.032 0.000 0.263 265 I C 1.441 177.464 176.117 -0.157 0.000 1.230 265 I CA 0.973 62.201 61.300 -0.120 0.000 1.480 265 I CB -1.189 36.687 38.000 -0.207 0.000 1.095 265 I HN 0.340 nan 8.210 nan 0.000 0.455 266 H N 1.545 120.609 119.070 -0.010 0.000 2.524 266 H HA 0.338 4.916 4.556 0.036 0.000 0.282 266 H C 1.875 177.229 175.328 0.043 0.000 1.016 266 H CA 1.027 57.076 56.048 0.002 0.000 1.270 266 H CB -0.043 29.713 29.762 -0.011 0.000 1.394 266 H HN 0.556 nan 8.280 nan 0.000 0.568 267 G N -0.037 108.874 108.800 0.185 0.000 2.159 267 G HA2 -0.266 3.713 3.960 0.032 0.000 0.227 267 G HA3 -0.266 3.713 3.960 0.032 0.000 0.227 267 G C -0.331 174.651 174.900 0.137 0.000 0.986 267 G CA -0.273 44.958 45.100 0.218 0.000 0.651 267 G HN 0.292 nan 8.290 nan 0.000 0.523 268 N N 0.835 119.599 118.700 0.107 0.000 2.520 268 N HA 0.428 5.187 4.740 0.032 0.000 0.273 268 N C 0.944 176.475 175.510 0.035 0.000 1.155 268 N CA 0.432 53.512 53.050 0.050 0.000 0.967 268 N CB 1.959 40.458 38.487 0.019 0.000 1.092 268 N HN 0.829 nan 8.380 nan 0.000 0.457 269 V N 0.551 120.479 119.914 0.024 0.000 2.843 269 V HA 0.231 4.370 4.120 0.032 0.000 0.305 269 V C 0.585 176.675 176.094 -0.007 0.000 1.065 269 V CA -0.519 61.801 62.300 0.034 0.000 1.116 269 V CB 0.065 31.922 31.823 0.055 0.000 0.968 269 V HN 0.363 nan 8.190 nan 0.000 0.487 270 L N 3.291 124.499 121.223 -0.024 0.000 2.399 270 L HA 0.500 4.859 4.340 0.032 0.000 0.266 270 L C 0.282 176.972 176.870 -0.300 0.000 1.114 270 L CA -0.439 54.275 54.840 -0.210 0.000 0.804 270 L CB 1.008 42.888 42.059 -0.299 0.000 1.146 270 L HN 0.701 nan 8.230 nan 0.000 0.451 271 Q N 1.031 120.530 119.800 -0.502 0.000 2.348 271 Q HA 0.336 4.695 4.340 0.032 0.000 0.271 271 Q C -1.143 174.401 176.000 -0.760 0.000 1.067 271 Q CA -0.437 55.154 55.803 -0.353 0.000 0.839 271 Q CB 2.268 30.979 28.738 -0.046 0.000 1.354 271 Q HN 0.493 nan 8.270 nan 0.000 0.447 272 Y N -0.494 119.782 120.300 -0.040 0.000 2.768 272 Y HA 0.072 4.640 4.550 0.031 0.000 0.249 272 Y C 0.449 176.557 175.900 0.348 0.000 1.146 272 Y CA -0.535 57.563 58.100 -0.004 0.000 1.171 272 Y CB 0.473 38.940 38.460 0.010 0.000 1.249 272 Y HN 0.554 nan 8.280 nan 0.000 0.567 273 H N -0.596 118.658 119.070 0.307 0.000 2.757 273 H HA 0.105 4.681 4.556 0.033 0.000 0.370 273 H C 1.191 176.727 175.328 0.347 0.000 1.172 273 H CA 0.215 56.423 56.048 0.267 0.000 1.426 273 H CB 1.293 31.133 29.762 0.129 0.000 1.438 273 H HN 0.193 nan 8.280 nan 0.000 0.612 274 K N 0.144 120.741 120.400 0.327 0.000 2.113 274 K HA -0.175 4.164 4.320 0.032 0.000 0.208 274 K C 0.226 176.944 176.600 0.196 0.000 1.047 274 K CA 2.013 58.410 56.287 0.184 0.000 0.928 274 K CB 0.116 32.683 32.500 0.112 0.000 0.716 274 K HN 0.585 nan 8.250 nan 0.000 0.446 275 D N 0.556 121.092 120.400 0.227 0.000 2.368 275 D HA 0.015 4.674 4.640 0.032 0.000 0.218 275 D C -0.289 176.079 176.300 0.114 0.000 1.112 275 D CA -0.037 54.071 54.000 0.178 0.000 0.834 275 D CB 0.546 41.459 40.800 0.188 0.000 0.953 275 D HN 0.001 nan 8.370 nan 0.000 0.505 276 V N 2.006 121.887 119.914 -0.054 0.000 2.811 276 V HA 0.004 4.143 4.120 0.032 0.000 0.302 276 V C 0.471 176.550 176.094 -0.025 0.000 1.063 276 V CA -0.585 61.569 62.300 -0.243 0.000 1.088 276 V CB 0.749 32.180 31.823 -0.653 0.000 0.982 276 V HN 0.143 nan 8.190 nan 0.000 0.485 277 K N 4.632 124.984 120.400 -0.081 0.000 2.436 277 K HA 0.082 4.421 4.320 0.032 0.000 0.275 277 K C 0.675 177.253 176.600 -0.036 0.000 0.999 277 K CA 0.279 56.514 56.287 -0.085 0.000 0.980 277 K CB 0.345 32.789 32.500 -0.092 0.000 0.919 277 K HN 0.819 nan 8.250 nan 0.000 0.484 278 H N 0.745 119.771 119.070 -0.075 0.000 2.423 278 H HA -0.079 4.495 4.556 0.031 0.000 0.297 278 H C 0.500 175.618 175.328 -0.350 0.000 1.075 278 H CA 0.354 56.277 56.048 -0.208 0.000 1.342 278 H CB 0.095 29.793 29.762 -0.106 0.000 1.395 278 H HN 0.493 nan 8.280 nan 0.000 0.530 279 M N 2.111 121.653 119.600 -0.097 0.000 2.239 279 M HA 0.002 4.501 4.480 0.032 0.000 0.348 279 M C -0.557 175.642 176.300 -0.168 0.000 1.239 279 M CA -0.133 55.088 55.300 -0.131 0.000 1.114 279 M CB 0.488 33.048 32.600 -0.067 0.000 1.641 279 M HN -0.017 nan 8.290 nan 0.000 0.453 280 N N 2.778 121.378 118.700 -0.167 0.000 2.868 280 N HA 0.118 4.878 4.740 0.032 0.000 0.252 280 N C 0.343 175.799 175.510 -0.090 0.000 1.130 280 N CA 0.114 53.078 53.050 -0.144 0.000 1.026 280 N CB 0.337 38.744 38.487 -0.134 0.000 1.335 280 N HN 0.777 nan 8.380 nan 0.000 0.516 281 S N -0.304 115.345 115.700 -0.085 0.000 2.489 281 S HA 0.006 4.495 4.470 0.032 0.000 0.228 281 S C 1.310 175.878 174.600 -0.054 0.000 0.995 281 S CA 0.167 58.328 58.200 -0.065 0.000 0.934 281 S CB 0.237 63.403 63.200 -0.057 0.000 0.771 281 S HN 0.370 nan 8.310 nan 0.000 0.522 282 A N 0.903 123.701 122.820 -0.036 0.000 2.545 282 A HA 0.678 5.017 4.320 0.032 0.000 0.277 282 A C 1.230 178.779 177.584 -0.057 0.000 1.301 282 A CA 0.017 52.059 52.037 0.008 0.000 0.935 282 A CB -1.057 18.035 19.000 0.152 0.000 1.093 282 A HN 1.321 nan 8.150 nan 0.000 0.519 283 G N -1.146 107.591 108.800 -0.105 0.000 2.645 283 G HA2 -0.020 3.959 3.960 0.032 0.000 0.246 283 G HA3 -0.020 3.959 3.960 0.032 0.000 0.246 283 G C -0.444 174.417 174.900 -0.066 0.000 1.322 283 G CA -0.189 44.831 45.100 -0.134 0.000 0.898 283 G HN 1.137 nan 8.290 nan 0.000 0.573 284 V N -0.043 119.823 119.914 -0.081 0.000 2.733 284 V HA 0.664 4.803 4.120 0.032 0.000 0.306 284 V C -0.561 175.396 176.094 -0.228 0.000 1.084 284 V CA -0.435 61.774 62.300 -0.151 0.000 0.905 284 V CB 1.618 33.299 31.823 -0.237 0.000 1.010 284 V HN 1.264 nan 8.190 nan 0.000 0.424 285 L N 4.543 125.692 121.223 -0.123 0.000 2.372 285 L HA 0.979 5.338 4.340 0.032 0.000 0.274 285 L C -0.230 176.672 176.870 0.054 0.000 0.988 285 L CA -0.215 54.592 54.840 -0.056 0.000 0.833 285 L CB 1.337 43.405 42.059 0.016 0.000 1.236 285 L HN 0.849 nan 8.230 nan 0.000 0.410 286 A N 2.789 125.627 122.820 0.029 0.000 2.449 286 A HA 0.913 5.252 4.320 0.032 0.000 0.302 286 A C -0.661 176.988 177.584 0.110 0.000 1.048 286 A CA 0.029 52.138 52.037 0.120 0.000 0.708 286 A CB 1.670 20.748 19.000 0.129 0.000 1.274 286 A HN 0.782 nan 8.150 nan 0.000 0.410 287 T N -0.541 114.106 114.554 0.155 0.000 2.900 287 T HA 0.504 4.873 4.350 0.032 0.000 0.303 287 T C 0.342 175.108 174.700 0.110 0.000 1.142 287 T CA -0.459 61.706 62.100 0.109 0.000 1.007 287 T CB 1.174 70.158 68.868 0.193 0.000 1.156 287 T HN 0.852 nan 8.240 nan 0.000 0.490 288 L N 0.267 121.538 121.223 0.079 0.000 2.102 288 L HA 0.466 4.825 4.340 0.032 0.000 0.202 288 L C 0.675 177.612 176.870 0.110 0.000 1.076 288 L CA 1.424 56.311 54.840 0.078 0.000 0.761 288 L CB -0.359 41.731 42.059 0.053 0.000 0.921 288 L HN 0.629 nan 8.230 nan 0.000 0.444 289 R N -1.221 119.362 120.500 0.138 0.000 2.855 289 R HA 0.263 4.623 4.340 0.032 0.000 0.266 289 R C -0.350 176.101 176.300 0.252 0.000 1.034 289 R CA -0.567 55.631 56.100 0.164 0.000 0.944 289 R CB 0.292 30.663 30.300 0.118 0.000 1.219 289 R HN 0.067 nan 8.270 nan 0.000 0.474 290 N N 0.399 119.247 118.700 0.246 0.000 2.735 290 N HA -0.253 4.506 4.740 0.032 0.000 0.248 290 N C 0.407 176.170 175.510 0.422 0.000 1.083 290 N CA 0.793 54.016 53.050 0.288 0.000 0.703 290 N CB -1.327 37.313 38.487 0.256 0.000 1.005 290 N HN 0.734 nan 8.380 nan 0.000 0.550 291 Y N 0.361 120.820 120.300 0.265 0.000 2.114 291 Y HA -0.265 4.306 4.550 0.035 0.000 0.282 291 Y C 1.772 177.826 175.900 0.258 0.000 1.165 291 Y CA 2.329 60.594 58.100 0.277 0.000 1.148 291 Y CB -0.070 38.488 38.460 0.163 0.000 0.972 291 Y HN 0.265 nan 8.280 nan 0.000 0.504 292 D N -0.908 119.614 120.400 0.203 0.000 2.178 292 D HA -0.229 4.431 4.640 0.032 0.000 0.201 292 D C 1.828 178.089 176.300 -0.065 0.000 0.980 292 D CA 1.436 55.464 54.000 0.047 0.000 0.842 292 D CB -0.773 40.094 40.800 0.111 0.000 0.948 292 D HN 0.563 nan 8.370 nan 0.000 0.472 293 Y N 0.568 120.768 120.300 -0.167 0.000 2.114 293 Y HA -0.358 4.207 4.550 0.025 0.000 0.282 293 Y C 1.921 177.518 175.900 -0.503 0.000 1.165 293 Y CA 1.756 59.632 58.100 -0.373 0.000 1.148 293 Y CB -0.462 37.676 38.460 -0.536 0.000 0.972 293 Y HN -0.033 nan 8.280 nan 0.000 0.504 294 Y N -0.527 119.726 120.300 -0.078 0.000 2.184 294 Y HA -0.027 4.538 4.550 0.025 0.000 0.290 294 Y C 2.685 178.384 175.900 -0.336 0.000 1.129 294 Y CA 1.013 58.995 58.100 -0.196 0.000 1.144 294 Y CB -1.188 37.225 38.460 -0.078 0.000 0.995 294 Y HN 0.190 nan 8.280 nan 0.000 0.513 295 A N 0.035 122.652 122.820 -0.337 0.000 1.933 295 A HA -0.214 4.125 4.320 0.032 0.000 0.218 295 A C 2.356 179.804 177.584 -0.226 0.000 1.175 295 A CA 2.105 53.921 52.037 -0.369 0.000 0.628 295 A CB -1.132 17.528 19.000 -0.567 0.000 0.814 295 A HN 0.480 nan 8.150 nan 0.000 0.444 296 S N -0.929 114.629 115.700 -0.236 0.000 2.515 296 S HA -0.007 4.482 4.470 0.032 0.000 0.231 296 S C 1.618 176.080 174.600 -0.231 0.000 0.987 296 S CA 0.817 58.900 58.200 -0.195 0.000 0.936 296 S CB -0.238 62.852 63.200 -0.184 0.000 0.766 296 S HN 0.606 nan 8.310 nan 0.000 0.528 297 R N 0.470 120.795 120.500 -0.292 0.000 2.334 297 R HA 0.308 4.667 4.340 0.032 0.000 0.212 297 R C -0.428 175.763 176.300 -0.181 0.000 0.897 297 R CA -0.083 55.852 56.100 -0.274 0.000 1.056 297 R CB 0.385 30.440 30.300 -0.409 0.000 1.046 297 R HN 0.259 nan 8.270 nan 0.000 0.513 298 V N 4.244 124.063 119.914 -0.159 0.000 2.493 298 V HA 0.035 4.174 4.120 0.032 0.000 0.292 298 V C -2.015 174.004 176.094 -0.124 0.000 1.016 298 V CA -1.018 61.201 62.300 -0.135 0.000 1.097 298 V CB 0.349 32.083 31.823 -0.149 0.000 0.947 298 V HN 0.001 nan 8.190 nan 0.000 0.479 299 P HA 0.137 nan 4.420 nan 0.000 0.271 299 P C 0.815 178.062 177.300 -0.088 0.000 1.218 299 P CA -0.260 62.786 63.100 -0.090 0.000 0.780 299 P CB 0.673 32.328 31.700 -0.076 0.000 0.901 300 E N 1.129 121.288 120.200 -0.068 0.000 2.110 300 E HA -0.149 4.220 4.350 0.032 0.000 0.193 300 E C 1.810 178.382 176.600 -0.047 0.000 0.988 300 E CA 1.732 58.101 56.400 -0.053 0.000 0.804 300 E CB -0.684 28.995 29.700 -0.035 0.000 0.745 300 E HN 0.561 nan 8.360 nan 0.000 0.458 301 S N 0.637 116.309 115.700 -0.047 0.000 2.400 301 S HA -0.113 4.377 4.470 0.032 0.000 0.232 301 S C 2.152 176.721 174.600 -0.052 0.000 1.025 301 S CA 0.866 59.041 58.200 -0.041 0.000 0.993 301 S CB -0.450 62.727 63.200 -0.038 0.000 0.808 301 S HN 0.196 nan 8.310 nan 0.000 0.478 302 I N 1.424 121.949 120.570 -0.076 0.000 2.333 302 I HA -0.072 4.117 4.170 0.032 0.000 0.246 302 I C 2.624 178.663 176.117 -0.129 0.000 1.106 302 I CA 0.896 62.137 61.300 -0.098 0.000 1.411 302 I CB -0.276 37.657 38.000 -0.111 0.000 1.082 302 I HN 0.240 nan 8.210 nan 0.000 0.420 303 K N 0.950 121.250 120.400 -0.168 0.000 2.074 303 K HA -0.197 4.142 4.320 0.032 0.000 0.209 303 K C 1.764 178.378 176.600 0.023 0.000 1.048 303 K CA 1.627 57.769 56.287 -0.241 0.000 0.926 303 K CB -0.309 32.068 32.500 -0.204 0.000 0.713 303 K HN 0.283 nan 8.250 nan 0.000 0.444 304 N N 0.619 119.331 118.700 0.021 0.000 2.381 304 N HA -0.086 4.673 4.740 0.032 0.000 0.182 304 N C 1.483 177.006 175.510 0.022 0.000 1.025 304 N CA 1.027 54.103 53.050 0.043 0.000 0.888 304 N CB -0.156 38.339 38.487 0.013 0.000 0.965 304 N HN 0.204 nan 8.380 nan 0.000 0.438 305 A N 0.306 123.123 122.820 -0.007 0.000 2.066 305 A HA 0.111 4.450 4.320 0.032 0.000 0.218 305 A C 0.872 178.448 177.584 -0.014 0.000 1.157 305 A CA 0.500 52.526 52.037 -0.019 0.000 0.670 305 A CB -0.062 18.913 19.000 -0.041 0.000 0.804 305 A HN 0.152 nan 8.150 nan 0.000 0.453 306 L N 0.105 121.334 121.223 0.010 0.000 2.334 306 L HA 0.586 4.945 4.340 0.032 0.000 0.273 306 L C -0.693 176.237 176.870 0.100 0.000 1.013 306 L CA -0.876 53.982 54.840 0.031 0.000 0.816 306 L CB 2.004 44.067 42.059 0.007 0.000 1.278 306 L HN -0.013 nan 8.230 nan 0.000 0.431 307 V N 1.042 120.977 119.914 0.035 0.000 3.126 307 V HA 0.554 4.693 4.120 0.032 0.000 0.314 307 V C -2.310 173.760 176.094 -0.039 0.000 1.138 307 V CA -1.849 60.443 62.300 -0.013 0.000 1.034 307 V CB 1.942 33.739 31.823 -0.043 0.000 1.075 307 V HN 0.560 nan 8.190 nan 0.000 0.442 308 P HA 0.000 nan 4.420 nan 0.000 0.216 308 P CA 0.000 63.051 63.100 -0.081 0.000 0.800 308 P CB 0.000 31.640 31.700 -0.101 0.000 0.726