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 2h6r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVIVINYKTY NESIGNRGLE IAKIAEKVSE ESGITIGVAP QFVDLRMIVE DATA SEQUENCE NVNIPVYAQH IDNINPGSHT GHILAEAIKD CGCKGTLINH SEKRMLLADI DATA SEQUENCE EAVINKCKNL GLETIVCTNN INTSKAVAAL SPDCIAVEPP ELIXXXXXXX DATA SEQUENCE XANPEVVEGT VRAVKEINKD VKVLCGAGIS KGEDVKAALD LGAEGVLLAS DATA SEQUENCE GVVKAKNVEE AIRELIK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 V N 0.317 120.241 119.914 0.016 0.000 2.808 2 V HA 0.737 4.857 4.120 -0.000 0.000 0.308 2 V C -1.526 174.578 176.094 0.016 0.000 1.099 2 V CA -0.651 61.663 62.300 0.023 0.000 0.920 2 V CB 2.107 33.944 31.823 0.023 0.000 1.014 2 V HN 0.153 nan 8.190 nan 0.000 0.425 3 I N 5.017 125.604 120.570 0.027 0.000 2.447 3 I HA 0.629 4.799 4.170 -0.000 0.000 0.287 3 I C -0.229 175.911 176.117 0.038 0.000 1.023 3 I CA -0.496 60.819 61.300 0.025 0.000 1.083 3 I CB 2.044 40.062 38.000 0.029 0.000 1.245 3 I HN 0.568 nan 8.210 nan 0.000 0.434 4 V N 7.215 127.139 119.914 0.017 0.000 2.384 4 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 4 V C 0.068 176.198 176.094 0.060 0.000 1.020 4 V CA -0.536 61.776 62.300 0.020 0.000 0.850 4 V CB 1.503 33.270 31.823 -0.093 0.000 0.987 4 V HN 0.449 nan 8.190 nan 0.000 0.436 5 I N 4.561 125.205 120.570 0.123 0.000 2.307 5 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 5 I C 0.200 176.477 176.117 0.267 0.000 1.021 5 I CA -0.257 61.143 61.300 0.168 0.000 1.224 5 I CB 1.002 39.119 38.000 0.195 0.000 1.376 5 I HN 0.519 nan 8.210 nan 0.000 0.470 6 N N 5.045 123.866 118.700 0.202 0.000 2.458 6 N HA 0.098 4.838 4.740 -0.000 0.000 0.270 6 N C 0.188 175.897 175.510 0.331 0.000 1.102 6 N CA 0.197 53.380 53.050 0.222 0.000 0.967 6 N CB 0.643 39.208 38.487 0.130 0.000 1.078 6 N HN 0.300 nan 8.380 nan 0.000 0.471 7 Y N 3.258 123.577 120.300 0.032 0.000 2.490 7 Y HA 0.138 4.688 4.550 0.000 0.000 0.285 7 Y C 1.458 177.412 175.900 0.090 0.000 1.117 7 Y CA 0.104 58.247 58.100 0.072 0.000 1.262 7 Y CB -0.162 38.307 38.460 0.015 0.000 1.043 7 Y HN 0.572 nan 8.280 nan 0.000 0.553 8 K N -0.622 119.846 120.400 0.113 0.000 1.699 8 K HA -0.300 4.019 4.320 -0.000 0.000 0.127 8 K C 0.561 177.081 176.600 -0.133 0.000 1.157 8 K CA 2.247 58.475 56.287 -0.098 0.000 0.341 8 K CB -1.657 30.714 32.500 -0.215 0.000 0.645 8 K HN 0.360 nan 8.250 nan 0.000 0.848 9 T N -2.067 112.303 114.554 -0.307 0.000 3.672 9 T HA 0.394 4.743 4.350 -0.000 0.000 0.296 9 T C -0.421 174.144 174.700 -0.226 0.000 0.979 9 T CA -0.590 61.385 62.100 -0.208 0.000 1.013 9 T CB -0.349 68.410 68.868 -0.181 0.000 1.184 9 T HN 0.319 nan 8.240 nan 0.000 0.477 10 Y N 1.463 121.755 120.300 -0.013 0.000 2.314 10 Y HA 0.371 4.921 4.550 -0.000 0.000 0.334 10 Y C 1.770 177.659 175.900 -0.017 0.000 1.266 10 Y CA -0.610 57.476 58.100 -0.023 0.000 1.391 10 Y CB 0.485 38.917 38.460 -0.046 0.000 1.306 10 Y HN 0.121 nan 8.280 nan 0.000 0.558 11 N N 0.370 119.162 118.700 0.153 0.000 2.459 11 N HA -0.114 4.626 4.740 -0.000 0.000 0.181 11 N C 0.415 175.961 175.510 0.059 0.000 1.046 11 N CA 0.466 53.564 53.050 0.080 0.000 0.904 11 N CB 0.087 38.608 38.487 0.057 0.000 0.964 11 N HN 0.647 nan 8.380 nan 0.000 0.444 12 E N -0.310 119.924 120.200 0.056 0.000 2.489 12 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 12 E C 0.419 177.000 176.600 -0.032 0.000 1.057 12 E CA 0.152 56.546 56.400 -0.009 0.000 0.866 12 E CB 0.388 30.048 29.700 -0.067 0.000 0.916 12 E HN 0.228 nan 8.360 nan 0.000 0.500 13 S N -0.438 115.277 115.700 0.025 0.000 2.809 13 S HA 0.332 4.802 4.470 -0.000 0.000 0.248 13 S C 0.114 174.799 174.600 0.142 0.000 1.071 13 S CA -0.603 57.625 58.200 0.046 0.000 1.059 13 S CB -0.285 62.934 63.200 0.032 0.000 0.923 13 S HN 0.016 nan 8.310 nan 0.000 0.516 14 I N 2.416 123.040 120.570 0.089 0.000 2.321 14 I HA 0.581 4.751 4.170 -0.000 0.000 0.291 14 I C 1.377 177.536 176.117 0.071 0.000 0.998 14 I CA -0.077 61.271 61.300 0.079 0.000 1.227 14 I CB 0.823 38.857 38.000 0.055 0.000 1.368 14 I HN 0.493 nan 8.210 nan 0.000 0.466 15 G N 5.891 114.733 108.800 0.071 0.000 2.629 15 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.313 15 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.313 15 G C 0.701 175.639 174.900 0.063 0.000 1.217 15 G CA 0.971 46.106 45.100 0.057 0.000 0.994 15 G HN 0.671 nan 8.290 nan 0.000 0.549 16 N N 0.966 119.695 118.700 0.047 0.000 2.453 16 N HA 0.026 4.766 4.740 -0.000 0.000 0.183 16 N C 2.237 177.776 175.510 0.047 0.000 1.041 16 N CA 1.162 54.238 53.050 0.043 0.000 0.900 16 N CB -0.096 38.409 38.487 0.030 0.000 0.961 16 N HN 0.438 nan 8.380 nan 0.000 0.443 17 R N -0.371 120.157 120.500 0.047 0.000 2.148 17 R HA 0.056 4.395 4.340 -0.000 0.000 0.227 17 R C 1.836 178.163 176.300 0.044 0.000 1.103 17 R CA 1.140 57.259 56.100 0.032 0.000 0.983 17 R CB -0.405 29.908 30.300 0.022 0.000 0.874 17 R HN 0.286 nan 8.270 nan 0.000 0.451 18 G N 0.284 109.155 108.800 0.118 0.000 2.744 18 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.211 18 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.211 18 G C 1.392 176.464 174.900 0.285 0.000 1.146 18 G CA -0.325 44.944 45.100 0.281 0.000 0.787 18 G HN 0.154 nan 8.290 nan 0.000 0.534 19 L N -0.022 121.289 121.223 0.146 0.000 2.109 19 L HA 0.085 4.424 4.340 -0.000 0.000 0.207 19 L C 2.586 179.504 176.870 0.080 0.000 1.086 19 L CA 0.898 55.797 54.840 0.098 0.000 0.760 19 L CB 0.017 42.111 42.059 0.058 0.000 0.910 19 L HN 0.084 nan 8.230 nan 0.000 0.437 20 E N 0.177 120.414 120.200 0.062 0.000 2.150 20 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 20 E C 2.193 178.817 176.600 0.040 0.000 0.985 20 E CA 1.065 57.488 56.400 0.038 0.000 0.814 20 E CB 0.036 29.747 29.700 0.020 0.000 0.752 20 E HN 0.591 nan 8.360 nan 0.000 0.466 21 I N 0.560 121.161 120.570 0.052 0.000 2.546 21 I HA -0.145 4.025 4.170 -0.000 0.000 0.255 21 I C 2.347 178.527 176.117 0.105 0.000 1.163 21 I CA 0.691 62.014 61.300 0.037 0.000 1.457 21 I CB -0.523 37.442 38.000 -0.057 0.000 1.092 21 I HN -0.046 nan 8.210 nan 0.000 0.434 22 A N 2.453 125.364 122.820 0.152 0.000 1.872 22 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 22 A C 2.333 179.960 177.584 0.071 0.000 1.187 22 A CA 1.401 53.516 52.037 0.130 0.000 0.614 22 A CB -0.430 18.633 19.000 0.105 0.000 0.826 22 A HN 0.452 nan 8.150 nan 0.000 0.442 23 K N -0.512 119.919 120.400 0.053 0.000 2.283 23 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 23 K C 1.509 178.126 176.600 0.028 0.000 1.048 23 K CA 1.005 57.312 56.287 0.033 0.000 0.948 23 K CB -0.274 32.241 32.500 0.026 0.000 0.742 23 K HN 0.352 nan 8.250 nan 0.000 0.458 24 I N 2.038 122.626 120.570 0.031 0.000 2.353 24 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 24 I C 2.510 178.641 176.117 0.024 0.000 1.119 24 I CA 1.060 62.372 61.300 0.020 0.000 1.417 24 I CB -1.116 36.891 38.000 0.012 0.000 1.078 24 I HN 0.192 nan 8.210 nan 0.000 0.421 25 A N 0.003 122.845 122.820 0.038 0.000 2.014 25 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 25 A C 2.314 179.920 177.584 0.037 0.000 1.163 25 A CA 1.163 53.226 52.037 0.042 0.000 0.652 25 A CB -0.472 18.568 19.000 0.067 0.000 0.808 25 A HN 0.467 nan 8.150 nan 0.000 0.449 26 E N 0.077 120.298 120.200 0.034 0.000 2.107 26 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 26 E C 2.006 178.617 176.600 0.019 0.000 0.982 26 E CA 1.260 57.675 56.400 0.026 0.000 0.809 26 E CB -0.100 29.613 29.700 0.022 0.000 0.756 26 E HN 0.631 nan 8.360 nan 0.000 0.459 27 K N 0.564 120.974 120.400 0.018 0.000 2.026 27 K HA -0.123 4.196 4.320 -0.000 0.000 0.208 27 K C 2.119 178.726 176.600 0.012 0.000 1.048 27 K CA 1.614 57.908 56.287 0.013 0.000 0.929 27 K CB -0.081 32.425 32.500 0.011 0.000 0.713 27 K HN 0.181 nan 8.250 nan 0.000 0.439 28 V N -1.199 118.723 119.914 0.013 0.000 3.217 28 V HA -0.044 4.076 4.120 -0.000 0.000 0.264 28 V C 1.949 178.051 176.094 0.014 0.000 1.135 28 V CA 1.753 64.060 62.300 0.012 0.000 1.142 28 V CB 0.002 31.832 31.823 0.011 0.000 0.754 28 V HN 0.311 nan 8.190 nan 0.000 0.484 29 S N 0.717 116.427 115.700 0.017 0.000 2.387 29 S HA -0.120 4.349 4.470 -0.000 0.000 0.226 29 S C 1.894 176.503 174.600 0.015 0.000 1.026 29 S CA 1.629 59.840 58.200 0.019 0.000 0.972 29 S CB -0.271 62.943 63.200 0.023 0.000 0.814 29 S HN 0.810 nan 8.310 nan 0.000 0.477 30 E N 0.303 120.510 120.200 0.012 0.000 2.299 30 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 30 E C 1.955 178.560 176.600 0.008 0.000 0.998 30 E CA 0.577 56.982 56.400 0.010 0.000 0.851 30 E CB 0.024 29.729 29.700 0.008 0.000 0.795 30 E HN 0.648 nan 8.360 nan 0.000 0.492 31 E N 0.754 120.959 120.200 0.008 0.000 2.042 31 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 31 E C 2.017 178.621 176.600 0.007 0.000 0.974 31 E CA 1.342 57.745 56.400 0.007 0.000 0.806 31 E CB 0.157 29.860 29.700 0.006 0.000 0.769 31 E HN 0.177 nan 8.360 nan 0.000 0.451 32 S N -0.928 114.777 115.700 0.008 0.000 2.470 32 S HA 0.125 4.595 4.470 -0.000 0.000 0.225 32 S C 1.563 176.168 174.600 0.009 0.000 1.006 32 S CA 0.599 58.803 58.200 0.008 0.000 0.934 32 S CB 0.322 63.527 63.200 0.008 0.000 0.778 32 S HN 0.533 nan 8.310 nan 0.000 0.517 33 G N 0.678 109.484 108.800 0.010 0.000 2.160 33 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 33 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 33 G C -0.241 174.666 174.900 0.013 0.000 1.022 33 G CA 0.241 45.347 45.100 0.011 0.000 0.741 33 G HN 0.621 nan 8.290 nan 0.000 0.508 34 I N 1.102 121.681 120.570 0.015 0.000 2.498 34 I HA 0.628 4.798 4.170 -0.000 0.000 0.301 34 I C 0.699 176.831 176.117 0.024 0.000 0.984 34 I CA -0.576 60.735 61.300 0.018 0.000 1.204 34 I CB 1.605 39.615 38.000 0.017 0.000 1.362 34 I HN 0.054 nan 8.210 nan 0.000 0.471 35 T N 7.942 122.514 114.554 0.029 0.000 2.779 35 T HA 0.476 4.826 4.350 -0.000 0.000 0.296 35 T C -0.037 174.693 174.700 0.050 0.000 0.938 35 T CA 0.156 62.280 62.100 0.040 0.000 1.119 35 T CB -0.258 68.638 68.868 0.046 0.000 0.891 35 T HN 0.290 nan 8.240 nan 0.000 0.526 36 I N 2.860 123.464 120.570 0.057 0.000 2.439 36 I HA 0.528 4.698 4.170 -0.000 0.000 0.285 36 I C 0.706 176.881 176.117 0.096 0.000 1.021 36 I CA -0.773 60.568 61.300 0.069 0.000 1.091 36 I CB 1.873 39.906 38.000 0.055 0.000 1.242 36 I HN 0.694 nan 8.210 nan 0.000 0.439 37 G N 4.863 113.746 108.800 0.139 0.000 2.537 37 G HA2 0.796 4.755 3.960 -0.000 0.000 0.323 37 G HA3 0.796 4.755 3.960 -0.000 0.000 0.323 37 G C -0.808 174.209 174.900 0.195 0.000 1.207 37 G CA -0.596 44.630 45.100 0.209 0.000 0.976 37 G HN 0.497 nan 8.290 nan 0.000 0.487 38 V N -3.288 116.741 119.914 0.191 0.000 3.040 38 V HA 0.900 5.020 4.120 -0.000 0.000 0.312 38 V C -0.152 175.967 176.094 0.042 0.000 1.115 38 V CA -0.950 61.420 62.300 0.116 0.000 0.998 38 V CB 1.738 33.568 31.823 0.012 0.000 1.042 38 V HN 1.542 nan 8.190 nan 0.000 0.433 39 A N 3.276 126.053 122.820 -0.072 0.000 2.978 39 A HA 0.865 5.185 4.320 -0.000 0.000 0.341 39 A C -2.695 174.677 177.584 -0.354 0.000 1.105 39 A CA -1.613 50.363 52.037 -0.102 0.000 0.819 39 A CB 0.084 19.092 19.000 0.014 0.000 1.080 39 A HN 0.725 nan 8.150 nan 0.000 0.476 40 P HA 0.210 nan 4.420 nan 0.000 0.275 40 P C -0.045 177.046 177.300 -0.349 0.000 1.266 40 P CA -0.267 62.444 63.100 -0.647 0.000 0.793 40 P CB 0.511 31.868 31.700 -0.571 0.000 1.074 41 Q N -0.480 119.184 119.800 -0.226 0.000 2.368 41 Q HA 0.164 4.504 4.340 -0.000 0.000 0.237 41 Q C 0.863 176.712 176.000 -0.252 0.000 0.987 41 Q CA -0.019 55.617 55.803 -0.278 0.000 0.896 41 Q CB 0.027 28.715 28.738 -0.084 0.000 1.241 41 Q HN 0.370 nan 8.270 nan 0.000 0.485 42 F N 0.160 120.110 119.950 0.001 0.000 2.147 42 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 42 F C 2.013 177.811 175.800 -0.003 0.000 1.084 42 F CA 1.158 59.157 58.000 -0.000 0.000 1.268 42 F CB -0.495 38.512 39.000 0.011 0.000 1.009 42 F HN 0.450 nan 8.300 nan 0.000 0.486 43 V N -3.204 116.808 119.914 0.163 0.000 3.041 43 V HA -0.071 4.049 4.120 -0.000 0.000 0.260 43 V C 0.918 177.042 176.094 0.049 0.000 1.105 43 V CA 1.575 63.934 62.300 0.098 0.000 1.125 43 V CB -0.448 31.426 31.823 0.084 0.000 0.730 43 V HN 0.149 nan 8.190 nan 0.000 0.479 44 D N -0.154 120.257 120.400 0.019 0.000 2.369 44 D HA 0.262 4.901 4.640 -0.000 0.000 0.211 44 D C 1.884 178.161 176.300 -0.039 0.000 1.077 44 D CA 0.175 54.173 54.000 -0.004 0.000 0.842 44 D CB 0.435 41.233 40.800 -0.003 0.000 0.947 44 D HN 0.397 nan 8.370 nan 0.000 0.509 45 L N 1.283 122.482 121.223 -0.039 0.000 1.933 45 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 45 L C 2.496 179.341 176.870 -0.042 0.000 1.078 45 L CA 1.669 56.476 54.840 -0.055 0.000 0.773 45 L CB -0.489 41.561 42.059 -0.014 0.000 0.890 45 L HN 0.095 nan 8.230 nan 0.000 0.434 46 R N 0.178 120.669 120.500 -0.015 0.000 2.328 46 R HA -0.172 4.168 4.340 -0.000 0.000 0.207 46 R C 1.952 178.243 176.300 -0.015 0.000 1.056 46 R CA 1.313 57.404 56.100 -0.016 0.000 1.016 46 R CB -0.540 29.757 30.300 -0.004 0.000 0.872 46 R HN 0.499 nan 8.270 nan 0.000 0.471 47 M N 1.173 120.766 119.600 -0.012 0.000 2.160 47 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 47 M C 1.909 178.202 176.300 -0.012 0.000 1.073 47 M CA 1.579 56.876 55.300 -0.006 0.000 1.142 47 M CB 0.054 32.656 32.600 0.003 0.000 1.358 47 M HN 0.132 nan 8.290 nan 0.000 0.422 48 I N 0.030 120.585 120.570 -0.024 0.000 2.394 48 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 48 I C 2.183 178.280 176.117 -0.035 0.000 1.136 48 I CA 0.690 61.974 61.300 -0.028 0.000 1.425 48 I CB -0.364 37.603 38.000 -0.055 0.000 1.079 48 I HN 0.172 nan 8.210 nan 0.000 0.425 49 V N 0.947 120.835 119.914 -0.045 0.000 2.407 49 V HA -0.249 3.870 4.120 -0.000 0.000 0.248 49 V C 2.232 178.308 176.094 -0.031 0.000 1.055 49 V CA 1.860 64.132 62.300 -0.047 0.000 1.049 49 V CB -0.673 31.119 31.823 -0.052 0.000 0.662 49 V HN 0.471 nan 8.190 nan 0.000 0.455 50 E N 0.062 120.249 120.200 -0.022 0.000 2.216 50 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 50 E C 1.738 178.332 176.600 -0.010 0.000 0.988 50 E CA 0.896 57.287 56.400 -0.014 0.000 0.834 50 E CB -0.076 29.618 29.700 -0.009 0.000 0.772 50 E HN 0.620 nan 8.360 nan 0.000 0.479 51 N N 0.141 118.836 118.700 -0.008 0.000 2.482 51 N HA 0.032 4.772 4.740 -0.000 0.000 0.179 51 N C 0.187 175.696 175.510 -0.002 0.000 1.039 51 N CA 0.381 53.429 53.050 -0.002 0.000 0.884 51 N CB 0.999 39.488 38.487 0.003 0.000 1.113 51 N HN -0.088 nan 8.380 nan 0.000 0.440 52 V N 1.946 121.857 119.914 -0.005 0.000 2.547 52 V HA 0.259 4.379 4.120 -0.000 0.000 0.299 52 V C 0.023 176.110 176.094 -0.012 0.000 1.040 52 V CA -0.894 61.405 62.300 -0.003 0.000 0.913 52 V CB 1.800 33.626 31.823 0.005 0.000 0.992 52 V HN 0.077 nan 8.190 nan 0.000 0.449 53 N N 3.474 122.170 118.700 -0.007 0.000 3.301 53 N HA 0.491 5.231 4.740 -0.000 0.000 0.289 53 N C -0.919 174.584 175.510 -0.011 0.000 1.343 53 N CA -0.345 52.697 53.050 -0.013 0.000 1.136 53 N CB -0.279 38.204 38.487 -0.008 0.000 1.402 53 N HN 0.666 nan 8.380 nan 0.000 0.516 54 I N -2.618 117.940 120.570 -0.020 0.000 2.994 54 I HA 0.647 4.817 4.170 -0.000 0.000 0.306 54 I C -2.785 173.301 176.117 -0.052 0.000 1.195 54 I CA -2.842 58.450 61.300 -0.014 0.000 1.001 54 I CB 0.870 38.878 38.000 0.013 0.000 1.244 54 I HN -0.044 nan 8.210 nan 0.000 0.437 55 P HA 0.223 nan 4.420 nan 0.000 0.261 55 P C -0.895 176.251 177.300 -0.257 0.000 1.203 55 P CA 0.090 63.082 63.100 -0.179 0.000 0.767 55 P CB 0.377 32.057 31.700 -0.032 0.000 0.785 56 V N 5.946 125.625 119.914 -0.391 0.000 2.398 56 V HA 0.343 4.462 4.120 -0.000 0.000 0.286 56 V C -0.370 175.453 176.094 -0.451 0.000 1.026 56 V CA -0.400 61.722 62.300 -0.296 0.000 0.868 56 V CB 0.433 32.140 31.823 -0.192 0.000 0.982 56 V HN 0.395 nan 8.190 nan 0.000 0.443 57 Y N 2.109 122.359 120.300 -0.083 0.000 2.468 57 Y HA 0.757 5.307 4.550 -0.000 0.000 0.342 57 Y C 0.530 176.375 175.900 -0.092 0.000 1.021 57 Y CA -0.769 57.294 58.100 -0.061 0.000 1.079 57 Y CB 1.752 40.190 38.460 -0.037 0.000 1.226 57 Y HN 0.706 nan 8.280 nan 0.000 0.460 58 A N 1.420 124.302 122.820 0.104 0.000 2.322 58 A HA 0.267 4.587 4.320 -0.000 0.000 0.269 58 A C 0.523 178.110 177.584 0.005 0.000 1.094 58 A CA -0.513 51.540 52.037 0.026 0.000 0.807 58 A CB 0.567 19.646 19.000 0.132 0.000 1.047 58 A HN 0.971 nan 8.150 nan 0.000 0.487 59 Q N -0.727 118.966 119.800 -0.178 0.000 2.424 59 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 59 Q C -0.330 175.776 176.000 0.176 0.000 0.933 59 Q CA 0.895 56.629 55.803 -0.116 0.000 0.929 59 Q CB 0.146 28.673 28.738 -0.353 0.000 1.037 59 Q HN 0.812 nan 8.270 nan 0.000 0.511 60 H N -1.386 117.831 119.070 0.246 0.000 3.020 60 H HA 0.395 4.951 4.556 -0.000 0.000 0.303 60 H C -2.026 173.484 175.328 0.302 0.000 1.332 60 H CA -0.636 55.594 56.048 0.303 0.000 1.282 60 H CB 0.755 30.729 29.762 0.354 0.000 1.928 60 H HN -0.038 nan 8.280 nan 0.000 0.519 61 I N 3.637 123.769 120.570 -0.730 0.000 2.534 61 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 61 I C -0.834 174.891 176.117 -0.653 0.000 1.094 61 I CA -0.804 60.190 61.300 -0.510 0.000 1.055 61 I CB 1.743 39.641 38.000 -0.171 0.000 1.225 61 I HN 0.548 nan 8.210 nan 0.000 0.435 62 D N 4.157 124.292 120.400 -0.440 0.000 2.372 62 D HA 0.006 4.646 4.640 -0.000 0.000 0.243 62 D C 0.165 176.403 176.300 -0.104 0.000 1.121 62 D CA 0.185 54.102 54.000 -0.139 0.000 0.898 62 D CB 1.070 41.906 40.800 0.061 0.000 1.202 62 D HN 0.374 nan 8.370 nan 0.000 0.428 63 N N 2.249 120.916 118.700 -0.055 0.000 2.739 63 N HA 0.172 4.912 4.740 -0.000 0.000 0.266 63 N C -0.874 174.558 175.510 -0.131 0.000 1.168 63 N CA -0.165 52.844 53.050 -0.068 0.000 1.055 63 N CB -0.636 37.834 38.487 -0.028 0.000 1.393 63 N HN 0.349 nan 8.380 nan 0.000 0.514 64 I N -1.430 119.035 120.570 -0.176 0.000 2.894 64 I HA 0.580 4.750 4.170 -0.000 0.000 0.302 64 I C -0.948 175.083 176.117 -0.144 0.000 1.188 64 I CA -1.160 59.957 61.300 -0.306 0.000 1.014 64 I CB 2.030 39.627 38.000 -0.672 0.000 1.242 64 I HN -0.041 nan 8.210 nan 0.000 0.430 65 N N 3.034 121.700 118.700 -0.058 0.000 2.443 65 N HA 0.453 5.193 4.740 -0.000 0.000 0.295 65 N C -2.619 172.944 175.510 0.088 0.000 1.076 65 N CA -1.391 51.672 53.050 0.022 0.000 0.919 65 N CB 1.410 39.919 38.487 0.037 0.000 1.176 65 N HN 0.433 nan 8.380 nan 0.000 0.487 66 P HA 0.039 nan 4.420 nan 0.000 0.255 66 P C 0.214 177.545 177.300 0.051 0.000 1.173 66 P CA 0.564 63.697 63.100 0.054 0.000 0.780 66 P CB 0.104 31.817 31.700 0.023 0.000 0.758 67 G N 1.481 110.315 108.800 0.056 0.000 2.725 67 G HA2 0.151 4.111 3.960 -0.000 0.000 0.098 67 G HA3 0.151 4.111 3.960 -0.000 0.000 0.098 67 G C -1.023 173.788 174.900 -0.148 0.000 1.188 67 G CA -0.372 44.698 45.100 -0.050 0.000 1.237 67 G HN 0.190 nan 8.290 nan 0.000 0.596 68 S N 1.786 117.268 115.700 -0.363 0.000 2.835 68 S HA 0.560 5.030 4.470 -0.000 0.000 0.286 68 S C -1.061 173.139 174.600 -0.667 0.000 1.194 68 S CA -0.360 57.615 58.200 -0.375 0.000 1.031 68 S CB -0.202 62.831 63.200 -0.278 0.000 1.216 68 S HN 0.448 nan 8.310 nan 0.000 0.502 69 H N 1.618 120.631 119.070 -0.094 0.000 2.808 69 H HA 0.184 4.740 4.556 -0.000 0.000 0.268 69 H C -0.474 174.868 175.328 0.023 0.000 1.306 69 H CA -0.505 55.437 56.048 -0.177 0.000 1.565 69 H CB 0.470 30.019 29.762 -0.355 0.000 1.632 69 H HN 0.295 nan 8.280 nan 0.000 0.525 70 T N 0.644 115.295 114.554 0.161 0.000 2.870 70 T HA 0.291 4.641 4.350 -0.000 0.000 0.300 70 T C 1.332 176.180 174.700 0.248 0.000 0.989 70 T CA 0.839 63.033 62.100 0.158 0.000 1.139 70 T CB 0.793 69.710 68.868 0.082 0.000 0.920 70 T HN 0.858 nan 8.240 nan 0.000 0.537 71 G N 2.291 111.165 108.800 0.124 0.000 2.143 71 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 71 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 71 G C -0.166 174.664 174.900 -0.116 0.000 0.991 71 G CA -0.004 45.095 45.100 -0.000 0.000 0.689 71 G HN 0.845 nan 8.290 nan 0.000 0.522 72 H N -1.329 117.716 119.070 -0.043 0.000 2.616 72 H HA 0.699 5.255 4.556 -0.000 0.000 0.353 72 H C -0.037 175.209 175.328 -0.137 0.000 1.170 72 H CA -0.944 55.059 56.048 -0.076 0.000 1.212 72 H CB 1.151 30.886 29.762 -0.044 0.000 1.653 72 H HN 0.091 nan 8.280 nan 0.000 0.537 73 I N 2.505 123.023 120.570 -0.088 0.000 2.301 73 I HA 0.032 4.202 4.170 -0.000 0.000 0.292 73 I C -0.549 175.514 176.117 -0.091 0.000 1.046 73 I CA -0.064 61.126 61.300 -0.183 0.000 1.282 73 I CB 0.378 38.173 38.000 -0.342 0.000 1.409 73 I HN 0.278 nan 8.210 nan 0.000 0.484 74 L N 6.805 127.997 121.223 -0.052 0.000 2.305 74 L HA 0.425 4.765 4.340 -0.000 0.000 0.281 74 L C 1.346 178.198 176.870 -0.029 0.000 1.085 74 L CA -0.008 54.812 54.840 -0.032 0.000 0.813 74 L CB 1.480 43.536 42.059 -0.005 0.000 1.157 74 L HN 0.768 nan 8.230 nan 0.000 0.436 75 A N 4.393 127.193 122.820 -0.033 0.000 1.883 75 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 75 A C 1.668 179.248 177.584 -0.007 0.000 1.186 75 A CA 1.780 53.805 52.037 -0.021 0.000 0.624 75 A CB -0.278 18.707 19.000 -0.024 0.000 0.822 75 A HN 0.873 nan 8.150 nan 0.000 0.444 76 E N -0.172 120.024 120.200 -0.006 0.000 2.338 76 E HA 0.079 4.429 4.350 -0.000 0.000 0.197 76 E C 1.985 178.586 176.600 0.001 0.000 1.007 76 E CA 0.923 57.322 56.400 -0.002 0.000 0.849 76 E CB -0.302 29.398 29.700 -0.001 0.000 0.774 76 E HN 0.618 nan 8.360 nan 0.000 0.506 77 A N 0.419 123.241 122.820 0.003 0.000 1.970 77 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 77 A C 1.798 179.392 177.584 0.017 0.000 1.170 77 A CA 0.669 52.711 52.037 0.009 0.000 0.645 77 A CB -0.137 18.867 19.000 0.007 0.000 0.816 77 A HN 0.103 nan 8.150 nan 0.000 0.447 78 I N 0.143 120.725 120.570 0.021 0.000 2.252 78 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 78 I C 2.436 178.558 176.117 0.009 0.000 1.102 78 I CA 1.445 62.764 61.300 0.032 0.000 1.385 78 I CB -1.372 36.653 38.000 0.041 0.000 1.064 78 I HN 0.249 nan 8.210 nan 0.000 0.414 79 K N 0.231 120.632 120.400 0.002 0.000 2.211 79 K HA -0.182 4.138 4.320 -0.000 0.000 0.203 79 K C 1.716 178.310 176.600 -0.009 0.000 1.050 79 K CA 1.409 57.692 56.287 -0.008 0.000 0.945 79 K CB -0.692 31.804 32.500 -0.006 0.000 0.732 79 K HN 0.482 nan 8.250 nan 0.000 0.451 80 D N -0.844 119.555 120.400 -0.003 0.000 2.219 80 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 80 D C 1.611 177.908 176.300 -0.006 0.000 0.970 80 D CA 1.419 55.417 54.000 -0.003 0.000 0.851 80 D CB -0.144 40.657 40.800 0.001 0.000 0.943 80 D HN 0.454 nan 8.370 nan 0.000 0.488 81 C N -0.911 118.386 119.300 -0.005 0.000 2.464 81 C HA 0.384 4.844 4.460 -0.000 0.000 0.278 81 C C 1.969 176.945 174.990 -0.024 0.000 1.375 81 C CA 0.657 59.669 59.018 -0.009 0.000 1.761 81 C CB -0.790 26.948 27.740 -0.003 0.000 1.944 81 C HN 0.612 nan 8.230 nan 0.000 0.509 82 G N -1.065 107.716 108.800 -0.032 0.000 2.138 82 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.193 82 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.193 82 G C -0.031 174.824 174.900 -0.074 0.000 0.998 82 G CA -0.103 44.970 45.100 -0.046 0.000 0.668 82 G HN 0.483 nan 8.290 nan 0.000 0.516 83 C N 1.021 120.274 119.300 -0.079 0.000 2.652 83 C HA 0.462 4.922 4.460 -0.000 0.000 0.412 83 C C 2.091 176.984 174.990 -0.162 0.000 1.294 83 C CA 0.238 59.177 59.018 -0.132 0.000 2.127 83 C CB 1.002 28.685 27.740 -0.094 0.000 2.691 83 C HN 0.626 nan 8.230 nan 0.000 0.615 84 K N 1.329 121.550 120.400 -0.299 0.000 2.243 84 K HA 0.383 4.703 4.320 -0.000 0.000 0.201 84 K C 0.941 177.433 176.600 -0.179 0.000 1.051 84 K CA 0.653 56.773 56.287 -0.279 0.000 0.970 84 K CB -0.483 31.771 32.500 -0.410 0.000 0.755 84 K HN 1.139 nan 8.250 nan 0.000 0.465 85 G N -1.407 107.281 108.800 -0.186 0.000 2.694 85 G HA2 0.494 4.454 3.960 -0.000 0.000 0.246 85 G HA3 0.494 4.454 3.960 -0.000 0.000 0.246 85 G C -1.192 173.858 174.900 0.251 0.000 1.205 85 G CA 0.276 45.474 45.100 0.162 0.000 0.891 85 G HN 0.329 nan 8.290 nan 0.000 0.515 86 T N -1.216 113.533 114.554 0.325 0.000 2.830 86 T HA 0.535 4.885 4.350 -0.000 0.000 0.322 86 T C -2.049 172.728 174.700 0.128 0.000 1.501 86 T CA -0.380 61.844 62.100 0.207 0.000 1.036 86 T CB 1.487 70.428 68.868 0.121 0.000 1.379 86 T HN 0.466 nan 8.240 nan 0.000 0.493 87 L N 4.329 125.613 121.223 0.100 0.000 2.295 87 L HA 0.767 5.107 4.340 -0.000 0.000 0.285 87 L C -0.078 176.868 176.870 0.128 0.000 1.035 87 L CA -0.477 54.407 54.840 0.074 0.000 0.806 87 L CB 1.378 43.476 42.059 0.064 0.000 1.214 87 L HN 0.623 nan 8.230 nan 0.000 0.426 88 I N -0.633 120.009 120.570 0.120 0.000 2.969 88 I HA 0.460 4.629 4.170 -0.000 0.000 0.307 88 I C 0.178 176.375 176.117 0.134 0.000 1.149 88 I CA -0.975 60.418 61.300 0.155 0.000 1.008 88 I CB 1.986 40.052 38.000 0.110 0.000 1.232 88 I HN 0.720 nan 8.210 nan 0.000 0.435 89 N N 2.294 121.084 118.700 0.151 0.000 2.740 89 N HA -0.227 4.512 4.740 -0.000 0.000 0.248 89 N C -0.435 175.128 175.510 0.087 0.000 1.062 89 N CA 0.356 53.465 53.050 0.099 0.000 0.704 89 N CB -0.728 37.794 38.487 0.058 0.000 0.968 89 N HN 0.844 nan 8.380 nan 0.000 0.547 90 H N 0.761 119.851 119.070 0.033 0.000 2.615 90 H HA 0.107 4.663 4.556 -0.000 0.000 0.363 90 H C 1.555 176.885 175.328 0.005 0.000 1.148 90 H CA 1.197 57.255 56.048 0.017 0.000 1.401 90 H CB 1.269 31.041 29.762 0.018 0.000 1.461 90 H HN 0.374 nan 8.280 nan 0.000 0.588 91 S N 2.415 118.022 115.700 -0.154 0.000 2.440 91 S HA -0.175 4.295 4.470 -0.000 0.000 0.240 91 S C 1.253 175.940 174.600 0.144 0.000 1.014 91 S CA 1.683 59.880 58.200 -0.005 0.000 0.980 91 S CB -0.084 63.066 63.200 -0.085 0.000 0.775 91 S HN 0.748 nan 8.310 nan 0.000 0.499 92 E N 0.197 120.607 120.200 0.351 0.000 2.415 92 E HA 0.221 4.571 4.350 -0.000 0.000 0.197 92 E C 0.536 177.166 176.600 0.051 0.000 1.007 92 E CA 0.298 56.785 56.400 0.145 0.000 0.890 92 E CB 0.284 30.023 29.700 0.064 0.000 0.891 92 E HN 0.302 nan 8.360 nan 0.000 0.496 93 K N 1.226 121.672 120.400 0.077 0.000 2.954 93 K HA 0.206 4.526 4.320 -0.000 0.000 0.171 93 K C -1.191 175.417 176.600 0.014 0.000 1.079 93 K CA -0.146 56.128 56.287 -0.022 0.000 0.908 93 K CB 0.187 32.633 32.500 -0.091 0.000 1.142 93 K HN -0.163 nan 8.250 nan 0.000 0.613 94 R N 1.661 122.173 120.500 0.021 0.000 2.490 94 R HA 0.395 4.735 4.340 -0.000 0.000 0.280 94 R C 0.107 176.422 176.300 0.026 0.000 1.077 94 R CA 0.136 56.254 56.100 0.030 0.000 1.065 94 R CB 0.825 31.137 30.300 0.020 0.000 1.003 94 R HN 0.338 nan 8.270 nan 0.000 0.470 95 M N 1.879 121.509 119.600 0.050 0.000 2.852 95 M HA 0.420 4.900 4.480 -0.000 0.000 0.301 95 M C -0.303 176.023 176.300 0.044 0.000 1.229 95 M CA -0.985 54.352 55.300 0.061 0.000 0.832 95 M CB 1.167 33.834 32.600 0.112 0.000 1.726 95 M HN 0.233 nan 8.290 nan 0.000 0.497 96 L N 0.947 122.196 121.223 0.044 0.000 2.466 96 L HA 0.184 4.524 4.340 -0.000 0.000 0.257 96 L C 1.288 178.175 176.870 0.028 0.000 1.189 96 L CA -0.246 54.612 54.840 0.031 0.000 0.813 96 L CB 0.311 42.387 42.059 0.028 0.000 1.118 96 L HN 0.702 nan 8.230 nan 0.000 0.471 97 L N 1.341 122.576 121.223 0.021 0.000 2.017 97 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 97 L C 2.483 179.363 176.870 0.017 0.000 1.073 97 L CA 1.742 56.592 54.840 0.017 0.000 0.745 97 L CB -0.137 41.929 42.059 0.013 0.000 0.894 97 L HN 0.910 nan 8.230 nan 0.000 0.432 98 A N -0.847 121.982 122.820 0.015 0.000 2.067 98 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 98 A C 1.645 179.237 177.584 0.013 0.000 1.158 98 A CA 1.785 53.830 52.037 0.012 0.000 0.661 98 A CB -0.470 18.536 19.000 0.010 0.000 0.801 98 A HN 0.479 nan 8.150 nan 0.000 0.452 99 D N 0.090 120.502 120.400 0.020 0.000 2.123 99 D HA -0.095 4.544 4.640 -0.000 0.000 0.200 99 D C 1.936 178.250 176.300 0.024 0.000 0.976 99 D CA 1.528 55.542 54.000 0.024 0.000 0.831 99 D CB -0.305 40.520 40.800 0.042 0.000 0.974 99 D HN 0.677 nan 8.370 nan 0.000 0.469 100 I N -1.183 119.406 120.570 0.031 0.000 2.546 100 I HA -0.057 4.113 4.170 -0.000 0.000 0.255 100 I C 2.028 178.157 176.117 0.019 0.000 1.163 100 I CA 1.190 62.508 61.300 0.031 0.000 1.457 100 I CB -0.115 37.907 38.000 0.037 0.000 1.092 100 I HN -0.156 nan 8.210 nan 0.000 0.434 101 E N 2.251 122.460 120.200 0.015 0.000 2.106 101 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 101 E C 2.189 178.793 176.600 0.007 0.000 0.984 101 E CA 1.502 57.908 56.400 0.010 0.000 0.806 101 E CB 0.066 29.771 29.700 0.009 0.000 0.750 101 E HN 0.637 nan 8.360 nan 0.000 0.458 102 A N 0.425 123.247 122.820 0.004 0.000 1.970 102 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 102 A C 2.459 180.039 177.584 -0.006 0.000 1.170 102 A CA 0.914 52.950 52.037 -0.002 0.000 0.645 102 A CB -0.296 18.700 19.000 -0.006 0.000 0.816 102 A HN 0.165 nan 8.150 nan 0.000 0.447 103 V N -0.146 119.766 119.914 -0.005 0.000 2.358 103 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 103 V C 2.328 178.422 176.094 -0.000 0.000 1.047 103 V CA 1.811 64.105 62.300 -0.010 0.000 1.035 103 V CB -0.619 31.197 31.823 -0.012 0.000 0.658 103 V HN 0.492 nan 8.190 nan 0.000 0.452 104 I N 0.600 121.175 120.570 0.008 0.000 2.286 104 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 104 I C 2.159 178.282 176.117 0.009 0.000 1.115 104 I CA 1.540 62.847 61.300 0.012 0.000 1.392 104 I CB -0.854 37.155 38.000 0.014 0.000 1.065 104 I HN 0.349 nan 8.210 nan 0.000 0.418 105 N N 0.047 118.750 118.700 0.005 0.000 2.142 105 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 105 N C 1.770 177.282 175.510 0.002 0.000 1.023 105 N CA 0.960 54.012 53.050 0.004 0.000 0.852 105 N CB -0.010 38.478 38.487 0.002 0.000 0.998 105 N HN 0.351 nan 8.380 nan 0.000 0.424 106 K N 0.398 120.797 120.400 -0.002 0.000 2.097 106 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 106 K C 2.167 178.767 176.600 -0.000 0.000 1.049 106 K CA 0.926 57.211 56.287 -0.004 0.000 0.933 106 K CB -0.074 32.419 32.500 -0.012 0.000 0.717 106 K HN 0.291 nan 8.250 nan 0.000 0.442 107 C N 1.383 120.685 119.300 0.004 0.000 2.440 107 C HA -0.068 4.392 4.460 -0.000 0.000 0.278 107 C C 2.582 177.580 174.990 0.013 0.000 1.295 107 C CA 0.789 59.814 59.018 0.012 0.000 1.738 107 C CB -0.567 27.186 27.740 0.022 0.000 1.987 107 C HN 0.537 nan 8.230 nan 0.000 0.492 108 K N 1.367 121.774 120.400 0.012 0.000 2.155 108 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 108 K C 1.388 177.993 176.600 0.008 0.000 1.052 108 K CA 1.853 58.147 56.287 0.012 0.000 0.948 108 K CB -0.522 31.985 32.500 0.011 0.000 0.728 108 K HN 0.574 nan 8.250 nan 0.000 0.448 109 N N 0.286 118.989 118.700 0.005 0.000 2.354 109 N HA 0.009 4.749 4.740 -0.000 0.000 0.179 109 N C 1.390 176.901 175.510 0.002 0.000 1.021 109 N CA 0.603 53.655 53.050 0.003 0.000 0.887 109 N CB 0.085 38.573 38.487 0.001 0.000 0.974 109 N HN 0.150 nan 8.380 nan 0.000 0.437 110 L N -0.760 120.465 121.223 0.002 0.000 2.554 110 L HA 0.241 4.581 4.340 -0.000 0.000 0.225 110 L C 0.953 177.823 176.870 0.001 0.000 1.104 110 L CA -0.023 54.818 54.840 0.001 0.000 0.866 110 L CB 0.341 42.400 42.059 -0.000 0.000 1.047 110 L HN 0.183 nan 8.230 nan 0.000 0.468 111 G N 0.936 109.738 108.800 0.004 0.000 2.142 111 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.225 111 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.225 111 G C -0.131 174.772 174.900 0.006 0.000 1.015 111 G CA -0.347 44.755 45.100 0.004 0.000 0.716 111 G HN 0.163 nan 8.290 nan 0.000 0.508 112 L N 0.174 121.405 121.223 0.013 0.000 2.322 112 L HA 0.584 4.924 4.340 -0.000 0.000 0.279 112 L C 0.784 177.683 176.870 0.048 0.000 1.036 112 L CA -0.852 54.002 54.840 0.023 0.000 0.807 112 L CB 1.600 43.673 42.059 0.024 0.000 1.226 112 L HN 0.294 nan 8.230 nan 0.000 0.433 113 E N 1.190 121.440 120.200 0.082 0.000 2.373 113 E HA 0.242 4.592 4.350 -0.000 0.000 0.263 113 E C -0.846 175.831 176.600 0.129 0.000 1.073 113 E CA -0.448 56.027 56.400 0.124 0.000 0.894 113 E CB 1.105 30.938 29.700 0.221 0.000 1.008 113 E HN 0.613 nan 8.360 nan 0.000 0.420 114 T N 1.483 116.089 114.554 0.086 0.000 2.815 114 T HA 0.505 4.855 4.350 -0.000 0.000 0.289 114 T C -0.061 174.652 174.700 0.022 0.000 1.000 114 T CA -0.724 61.411 62.100 0.058 0.000 0.958 114 T CB 0.295 69.187 68.868 0.039 0.000 0.944 114 T HN 0.333 nan 8.240 nan 0.000 0.442 115 I N 3.710 124.278 120.570 -0.004 0.000 2.557 115 I HA 0.278 4.447 4.170 -0.000 0.000 0.277 115 I C 0.136 176.243 176.117 -0.016 0.000 1.106 115 I CA -1.095 60.172 61.300 -0.055 0.000 1.180 115 I CB 1.293 39.188 38.000 -0.175 0.000 1.392 115 I HN 0.476 nan 8.210 nan 0.000 0.506 116 V N 5.811 125.724 119.914 -0.001 0.000 2.455 116 V HA 0.229 4.348 4.120 -0.000 0.000 0.273 116 V C 0.372 176.464 176.094 -0.004 0.000 1.045 116 V CA -0.154 62.153 62.300 0.013 0.000 0.976 116 V CB 0.735 32.567 31.823 0.015 0.000 0.993 116 V HN 0.766 nan 8.190 nan 0.000 0.475 117 C N 5.476 124.775 119.300 -0.002 0.000 2.605 117 C HA 0.629 5.089 4.460 -0.000 0.000 0.404 117 C C 0.691 175.651 174.990 -0.050 0.000 1.284 117 C CA -0.083 58.907 59.018 -0.048 0.000 2.199 117 C CB 0.517 28.193 27.740 -0.107 0.000 2.647 117 C HN 1.014 nan 8.230 nan 0.000 0.604 118 T N 0.190 114.705 114.554 -0.064 0.000 2.883 118 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 118 T C 0.493 175.157 174.700 -0.060 0.000 1.117 118 T CA -0.536 61.535 62.100 -0.048 0.000 1.006 118 T CB 1.053 69.903 68.868 -0.030 0.000 1.191 118 T HN 0.888 nan 8.240 nan 0.000 0.508 119 N N 1.580 120.253 118.700 -0.045 0.000 2.460 119 N HA 0.231 4.971 4.740 -0.000 0.000 0.193 119 N C 0.358 175.851 175.510 -0.029 0.000 1.080 119 N CA -0.316 52.708 53.050 -0.043 0.000 0.869 119 N CB 0.368 38.833 38.487 -0.038 0.000 1.201 119 N HN 0.419 nan 8.380 nan 0.000 0.457 120 N N -0.228 118.459 118.700 -0.022 0.000 2.457 120 N HA 0.314 5.054 4.740 -0.000 0.000 0.290 120 N C 0.540 176.042 175.510 -0.014 0.000 1.232 120 N CA -0.782 52.259 53.050 -0.016 0.000 0.852 120 N CB 2.089 40.569 38.487 -0.012 0.000 1.313 120 N HN 0.057 nan 8.380 nan 0.000 0.522 121 I N -1.185 119.378 120.570 -0.011 0.000 2.716 121 I HA 0.008 4.178 4.170 -0.000 0.000 0.259 121 I C 0.551 176.663 176.117 -0.008 0.000 1.172 121 I CA 1.315 62.609 61.300 -0.010 0.000 1.478 121 I CB -0.294 37.701 38.000 -0.008 0.000 1.104 121 I HN 0.423 nan 8.210 nan 0.000 0.439 122 N N 2.020 120.716 118.700 -0.007 0.000 2.270 122 N HA -0.112 4.627 4.740 -0.000 0.000 0.181 122 N C 1.891 177.399 175.510 -0.005 0.000 1.016 122 N CA 2.181 55.228 53.050 -0.005 0.000 0.870 122 N CB -0.345 38.139 38.487 -0.004 0.000 0.979 122 N HN 0.605 nan 8.380 nan 0.000 0.431 123 T N -2.527 112.023 114.554 -0.007 0.000 3.067 123 T HA 0.153 4.503 4.350 -0.000 0.000 0.261 123 T C 2.022 176.717 174.700 -0.007 0.000 1.110 123 T CA 0.489 62.585 62.100 -0.006 0.000 1.113 123 T CB -0.008 68.855 68.868 -0.009 0.000 0.917 123 T HN -0.074 nan 8.240 nan 0.000 0.499 124 S N 2.446 118.141 115.700 -0.009 0.000 2.357 124 S HA -0.021 4.448 4.470 -0.000 0.000 0.221 124 S C 1.973 176.569 174.600 -0.006 0.000 1.031 124 S CA 1.092 59.286 58.200 -0.009 0.000 0.982 124 S CB -0.208 62.985 63.200 -0.011 0.000 0.853 124 S HN 0.830 nan 8.310 nan 0.000 0.458 125 K N 1.473 121.871 120.400 -0.005 0.000 2.486 125 K HA 0.287 4.607 4.320 -0.000 0.000 0.194 125 K C 1.790 178.390 176.600 -0.001 0.000 1.033 125 K CA 0.798 57.083 56.287 -0.003 0.000 1.004 125 K CB -0.112 32.386 32.500 -0.003 0.000 0.798 125 K HN 0.262 nan 8.250 nan 0.000 0.495 126 A N 1.535 124.355 122.820 -0.001 0.000 1.878 126 A HA 0.017 4.337 4.320 -0.000 0.000 0.213 126 A C 2.245 179.830 177.584 0.002 0.000 1.192 126 A CA 0.803 52.840 52.037 0.000 0.000 0.619 126 A CB -0.386 18.614 19.000 0.000 0.000 0.837 126 A HN 0.112 nan 8.150 nan 0.000 0.446 127 V N 0.112 120.027 119.914 0.001 0.000 2.871 127 V HA -0.097 4.023 4.120 -0.000 0.000 0.256 127 V C 2.845 178.941 176.094 0.003 0.000 1.082 127 V CA 1.314 63.615 62.300 0.003 0.000 1.105 127 V CB -1.086 30.739 31.823 0.003 0.000 0.713 127 V HN 0.556 nan 8.190 nan 0.000 0.473 128 A N 0.411 123.231 122.820 0.001 0.000 2.076 128 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 128 A C 2.346 179.931 177.584 0.002 0.000 1.160 128 A CA 1.832 53.869 52.037 0.001 0.000 0.653 128 A CB -0.444 18.556 19.000 -0.000 0.000 0.801 128 A HN 0.566 nan 8.150 nan 0.000 0.455 129 A N -0.933 121.889 122.820 0.003 0.000 2.016 129 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 129 A C 1.721 179.308 177.584 0.004 0.000 1.162 129 A CA 1.065 53.104 52.037 0.003 0.000 0.662 129 A CB -0.307 18.695 19.000 0.003 0.000 0.812 129 A HN 0.377 nan 8.150 nan 0.000 0.450 130 L N -0.175 121.052 121.223 0.005 0.000 2.478 130 L HA 0.080 4.420 4.340 -0.000 0.000 0.223 130 L C 0.735 177.609 176.870 0.007 0.000 1.140 130 L CA 0.967 55.811 54.840 0.007 0.000 0.842 130 L CB -0.639 41.425 42.059 0.008 0.000 0.953 130 L HN 0.294 nan 8.230 nan 0.000 0.452 131 S N -0.619 115.085 115.700 0.006 0.000 3.766 131 S HA -0.088 4.382 4.470 -0.000 0.000 0.416 131 S C -1.891 172.714 174.600 0.009 0.000 0.902 131 S CA 0.062 58.266 58.200 0.007 0.000 1.283 131 S CB -1.463 61.741 63.200 0.007 0.000 0.891 131 S HN 0.334 nan 8.310 nan 0.000 0.556 132 P HA 0.417 nan 4.420 nan 0.000 0.302 132 P C 0.491 177.799 177.300 0.013 0.000 1.307 132 P CA -0.345 62.762 63.100 0.012 0.000 0.754 132 P CB 0.822 32.529 31.700 0.011 0.000 1.298 133 D N -1.187 119.224 120.400 0.018 0.000 2.197 133 D HA 0.071 4.711 4.640 -0.000 0.000 0.212 133 D C 0.248 176.554 176.300 0.009 0.000 0.963 133 D CA 1.110 55.123 54.000 0.020 0.000 0.864 133 D CB 0.016 40.838 40.800 0.037 0.000 1.009 133 D HN 0.320 nan 8.370 nan 0.000 0.479 134 C N 0.498 119.798 119.300 -0.001 0.000 3.090 134 C HA 0.693 5.153 4.460 -0.000 0.000 0.305 134 C C -0.460 174.517 174.990 -0.021 0.000 1.292 134 C CA -1.049 57.959 59.018 -0.017 0.000 1.482 134 C CB 2.389 30.104 27.740 -0.041 0.000 1.897 134 C HN 0.219 nan 8.230 nan 0.000 0.469 135 I N 1.858 122.414 120.570 -0.023 0.000 2.512 135 I HA 0.646 4.816 4.170 -0.000 0.000 0.287 135 I C -0.405 175.694 176.117 -0.030 0.000 1.069 135 I CA -0.094 61.192 61.300 -0.023 0.000 1.056 135 I CB 1.196 39.187 38.000 -0.015 0.000 1.229 135 I HN 0.875 nan 8.210 nan 0.000 0.429 136 A N 7.507 130.305 122.820 -0.037 0.000 2.274 136 A HA 0.706 5.026 4.320 -0.000 0.000 0.309 136 A C -0.762 176.791 177.584 -0.051 0.000 1.226 136 A CA -0.432 51.579 52.037 -0.043 0.000 0.853 136 A CB 0.979 19.951 19.000 -0.046 0.000 1.146 136 A HN 0.489 nan 8.150 nan 0.000 0.518 137 V N 2.036 121.924 119.914 -0.043 0.000 2.539 137 V HA 0.447 4.567 4.120 -0.000 0.000 0.292 137 V C 0.360 176.422 176.094 -0.053 0.000 1.045 137 V CA -0.461 61.812 62.300 -0.045 0.000 0.945 137 V CB 1.496 33.301 31.823 -0.030 0.000 0.993 137 V HN 0.966 nan 8.190 nan 0.000 0.464 138 E N 4.056 124.220 120.200 -0.060 0.000 2.873 138 E HA 0.371 4.721 4.350 -0.000 0.000 0.232 138 E C -2.753 173.822 176.600 -0.041 0.000 1.123 138 E CA -1.784 54.580 56.400 -0.060 0.000 0.809 138 E CB 1.482 31.122 29.700 -0.099 0.000 1.366 138 E HN 0.519 nan 8.360 nan 0.000 0.400 139 P HA 0.081 nan 4.420 nan 0.000 0.271 139 P C -2.266 175.024 177.300 -0.016 0.000 1.220 139 P CA -1.031 62.057 63.100 -0.020 0.000 0.768 139 P CB 0.482 32.173 31.700 -0.016 0.000 0.848 140 P HA 0.090 nan 4.420 nan 0.000 0.228 140 P C 0.492 177.788 177.300 -0.007 0.000 1.764 140 P CA -0.003 63.092 63.100 -0.010 0.000 0.929 140 P CB 0.300 31.994 31.700 -0.010 0.000 1.675 141 E N 0.512 120.708 120.200 -0.007 0.000 2.339 141 E HA -0.098 4.252 4.350 -0.000 0.000 0.201 141 E C 0.641 177.238 176.600 -0.004 0.000 1.015 141 E CA 0.795 57.191 56.400 -0.005 0.000 0.841 141 E CB -0.059 29.638 29.700 -0.006 0.000 0.754 141 E HN 0.284 nan 8.360 nan 0.000 0.508 142 L N 0.373 121.594 121.223 -0.003 0.000 5.659 142 L HA -0.068 4.271 4.340 -0.000 0.000 0.261 142 L C -0.829 176.041 176.870 -0.000 0.000 1.253 142 L CA -0.022 54.817 54.840 -0.002 0.000 0.772 142 L CB -0.711 41.347 42.059 -0.002 0.000 1.467 142 L HN -0.151 nan 8.230 nan 0.000 0.324 153 N N 1.074 119.772 118.700 -0.004 0.000 2.398 153 N HA 0.114 4.854 4.740 -0.000 0.000 0.188 153 N C -1.742 173.766 175.510 -0.003 0.000 1.122 153 N CA -0.029 53.019 53.050 -0.003 0.000 0.866 153 N CB 0.364 38.849 38.487 -0.003 0.000 0.970 153 N HN 0.586 nan 8.380 nan 0.000 0.462 154 P HA 0.300 nan 4.420 nan 0.000 0.294 154 P C -1.361 175.937 177.300 -0.004 0.000 1.325 154 P CA -0.351 62.747 63.100 -0.003 0.000 0.978 154 P CB 1.652 33.350 31.700 -0.004 0.000 1.288 155 E N 0.733 120.931 120.200 -0.003 0.000 2.282 155 E HA 0.297 4.647 4.350 -0.000 0.000 0.247 155 E C -0.236 176.361 176.600 -0.004 0.000 1.113 155 E CA -0.475 55.923 56.400 -0.004 0.000 1.095 155 E CB 0.463 30.161 29.700 -0.003 0.000 1.328 155 E HN 0.238 nan 8.360 nan 0.000 0.463 156 V N -0.484 119.427 119.914 -0.005 0.000 2.502 156 V HA 0.202 4.321 4.120 -0.000 0.000 0.261 156 V C 0.336 176.426 176.094 -0.007 0.000 0.996 156 V CA -0.637 61.660 62.300 -0.005 0.000 1.095 156 V CB 0.031 31.851 31.823 -0.005 0.000 1.325 156 V HN 0.321 nan 8.190 nan 0.000 0.574 157 V N -3.300 116.610 119.914 -0.007 0.000 3.400 157 V HA 0.382 4.502 4.120 -0.000 0.000 0.281 157 V C 1.454 177.544 176.094 -0.007 0.000 1.617 157 V CA 0.859 63.154 62.300 -0.008 0.000 1.044 157 V CB 0.543 32.361 31.823 -0.008 0.000 0.858 157 V HN 0.465 nan 8.190 nan 0.000 0.425 158 E N 1.867 122.063 120.200 -0.005 0.000 2.230 158 E HA 0.049 4.398 4.350 -0.000 0.000 0.192 158 E C 2.051 178.648 176.600 -0.005 0.000 0.987 158 E CA 1.154 57.551 56.400 -0.005 0.000 0.841 158 E CB 0.067 29.765 29.700 -0.004 0.000 0.783 158 E HN 0.707 nan 8.360 nan 0.000 0.481 159 G N -0.256 108.541 108.800 -0.005 0.000 2.511 159 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 159 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 159 G C 1.483 176.380 174.900 -0.005 0.000 1.133 159 G CA 0.891 45.989 45.100 -0.005 0.000 0.792 159 G HN 0.181 nan 8.290 nan 0.000 0.539 160 T N 0.642 115.191 114.554 -0.007 0.000 2.942 160 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 160 T C 2.552 177.248 174.700 -0.007 0.000 1.062 160 T CA 0.826 62.921 62.100 -0.008 0.000 1.139 160 T CB 0.050 68.912 68.868 -0.010 0.000 0.883 160 T HN 0.068 nan 8.240 nan 0.000 0.468 161 V N 2.741 122.651 119.914 -0.006 0.000 2.379 161 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 161 V C 2.652 178.744 176.094 -0.004 0.000 1.044 161 V CA 1.839 64.136 62.300 -0.005 0.000 1.036 161 V CB -0.634 31.186 31.823 -0.005 0.000 0.664 161 V HN 0.525 nan 8.190 nan 0.000 0.453 162 R N 1.360 121.858 120.500 -0.004 0.000 2.148 162 R HA 0.045 4.385 4.340 -0.000 0.000 0.223 162 R C 2.100 178.399 176.300 -0.003 0.000 1.088 162 R CA 1.409 57.508 56.100 -0.003 0.000 0.985 162 R CB -0.565 29.734 30.300 -0.002 0.000 0.880 162 R HN 0.374 nan 8.270 nan 0.000 0.451 163 A N 1.230 124.048 122.820 -0.003 0.000 1.929 163 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 163 A C 2.265 179.847 177.584 -0.003 0.000 1.176 163 A CA 1.163 53.198 52.037 -0.003 0.000 0.628 163 A CB -0.237 18.760 19.000 -0.004 0.000 0.816 163 A HN 0.167 nan 8.150 nan 0.000 0.444 164 V N 0.106 120.018 119.914 -0.003 0.000 2.407 164 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 164 V C 1.497 177.590 176.094 -0.002 0.000 1.041 164 V CA 1.662 63.961 62.300 -0.003 0.000 1.040 164 V CB -0.554 31.266 31.823 -0.004 0.000 0.671 164 V HN 0.455 nan 8.190 nan 0.000 0.455 165 K N 0.323 120.722 120.400 -0.002 0.000 2.968 165 K HA 0.122 4.441 4.320 -0.000 0.000 0.249 165 K C 0.746 177.346 176.600 -0.000 0.000 1.062 165 K CA 0.197 56.484 56.287 -0.001 0.000 1.215 165 K CB -0.051 32.448 32.500 -0.001 0.000 1.097 165 K HN 0.549 nan 8.250 nan 0.000 0.462 166 E N -0.575 119.625 120.200 -0.000 0.000 2.555 166 E HA -0.010 4.340 4.350 -0.000 0.000 0.209 166 E C 1.228 177.828 176.600 0.000 0.000 0.847 166 E CA 0.149 56.549 56.400 0.000 0.000 1.438 166 E CB 0.341 30.041 29.700 -0.000 0.000 1.420 166 E HN 0.207 nan 8.360 nan 0.000 0.755 167 I N -0.086 120.484 120.570 0.000 0.000 3.081 167 I HA 0.224 4.394 4.170 -0.000 0.000 0.274 167 I C -0.254 175.864 176.117 0.001 0.000 1.178 167 I CA 0.946 62.247 61.300 0.001 0.000 1.460 167 I CB 0.769 38.769 38.000 0.001 0.000 1.137 167 I HN -0.138 nan 8.210 nan 0.000 0.443 168 N N 0.298 118.999 118.700 0.001 0.000 2.699 168 N HA 0.261 5.001 4.740 -0.000 0.000 0.271 168 N C -0.617 174.894 175.510 0.002 0.000 1.216 168 N CA -0.309 52.742 53.050 0.002 0.000 0.844 168 N CB 0.926 39.414 38.487 0.003 0.000 1.462 168 N HN 0.071 nan 8.380 nan 0.000 0.555 169 K N 0.782 121.183 120.400 0.002 0.000 2.458 169 K HA 0.185 4.505 4.320 -0.000 0.000 0.194 169 K C -0.158 176.444 176.600 0.003 0.000 1.024 169 K CA 0.197 56.485 56.287 0.002 0.000 1.108 169 K CB 0.611 33.112 32.500 0.002 0.000 0.846 169 K HN 0.448 nan 8.250 nan 0.000 0.518 170 D N 0.509 120.911 120.400 0.004 0.000 2.389 170 D HA 0.007 4.646 4.640 -0.000 0.000 0.206 170 D C -0.047 176.256 176.300 0.005 0.000 1.055 170 D CA 0.266 54.269 54.000 0.005 0.000 0.856 170 D CB 0.688 41.491 40.800 0.006 0.000 0.957 170 D HN -0.110 nan 8.370 nan 0.000 0.509 171 V N 3.531 123.447 119.914 0.004 0.000 2.439 171 V HA 0.006 4.126 4.120 -0.000 0.000 0.271 171 V C 0.496 176.590 176.094 0.000 0.000 1.040 171 V CA -0.370 61.931 62.300 0.003 0.000 1.002 171 V CB 0.346 32.169 31.823 0.001 0.000 1.000 171 V HN 0.069 nan 8.190 nan 0.000 0.477 172 K N 4.675 125.075 120.400 -0.000 0.000 2.339 172 K HA 0.533 4.853 4.320 -0.000 0.000 0.286 172 K C -0.779 175.816 176.600 -0.009 0.000 1.050 172 K CA -0.624 55.662 56.287 -0.003 0.000 0.956 172 K CB 0.981 33.480 32.500 -0.001 0.000 0.990 172 K HN 0.315 nan 8.250 nan 0.000 0.475 173 V N 5.267 125.176 119.914 -0.009 0.000 2.498 173 V HA 0.210 4.330 4.120 -0.000 0.000 0.279 173 V C 0.085 176.170 176.094 -0.015 0.000 1.048 173 V CA -0.600 61.693 62.300 -0.012 0.000 0.967 173 V CB 0.313 32.130 31.823 -0.010 0.000 0.988 173 V HN 0.632 nan 8.190 nan 0.000 0.473 174 L N 4.382 125.593 121.223 -0.021 0.000 2.346 174 L HA 0.551 4.890 4.340 -0.000 0.000 0.274 174 L C -0.313 176.543 176.870 -0.022 0.000 1.007 174 L CA -0.366 54.460 54.840 -0.023 0.000 0.818 174 L CB 1.916 43.955 42.059 -0.034 0.000 1.284 174 L HN 0.657 nan 8.230 nan 0.000 0.424 175 C N 1.914 121.204 119.300 -0.017 0.000 2.273 175 C HA 0.730 5.190 4.460 -0.000 0.000 0.328 175 C C 0.996 175.977 174.990 -0.014 0.000 1.275 175 C CA -0.186 58.822 59.018 -0.016 0.000 1.704 175 C CB -0.296 27.437 27.740 -0.011 0.000 2.326 175 C HN 0.982 nan 8.230 nan 0.000 0.517 176 G N 4.196 112.984 108.800 -0.019 0.000 4.828 176 G HA2 0.641 4.600 3.960 -0.000 0.000 0.294 176 G HA3 0.641 4.600 3.960 -0.000 0.000 0.294 176 G C -0.285 174.610 174.900 -0.009 0.000 1.288 176 G CA 0.550 45.643 45.100 -0.011 0.000 0.987 176 G HN 1.418 nan 8.290 nan 0.000 0.587 177 A N -0.799 122.017 122.820 -0.008 0.000 2.532 177 A HA 0.713 5.033 4.320 -0.000 0.000 0.296 177 A C 0.637 178.219 177.584 -0.003 0.000 1.058 177 A CA 0.193 52.227 52.037 -0.005 0.000 0.729 177 A CB 0.691 19.683 19.000 -0.013 0.000 1.285 177 A HN 1.904 nan 8.150 nan 0.000 0.396 178 G N 0.914 109.714 108.800 -0.000 0.000 2.256 178 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.272 178 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.272 178 G C -0.275 174.624 174.900 -0.003 0.000 1.076 178 G CA 0.411 45.510 45.100 -0.002 0.000 0.882 178 G HN 1.119 nan 8.290 nan 0.000 0.497 179 I N 0.305 120.874 120.570 -0.002 0.000 2.418 179 I HA 0.590 4.760 4.170 -0.000 0.000 0.287 179 I C 0.679 176.792 176.117 -0.006 0.000 1.008 179 I CA 0.019 61.317 61.300 -0.003 0.000 1.104 179 I CB 1.199 39.198 38.000 -0.002 0.000 1.264 179 I HN 0.163 nan 8.210 nan 0.000 0.438 180 S N 5.122 120.818 115.700 -0.008 0.000 3.448 180 S HA 0.276 4.746 4.470 -0.000 0.000 0.254 180 S C 0.557 175.151 174.600 -0.011 0.000 1.102 180 S CA 0.195 58.387 58.200 -0.012 0.000 0.797 180 S CB 0.509 63.702 63.200 -0.013 0.000 0.891 180 S HN 0.546 nan 8.310 nan 0.000 0.474 181 K N 0.572 120.966 120.400 -0.009 0.000 2.132 181 K HA 0.623 4.942 4.320 -0.000 0.000 0.241 181 K C 1.182 177.778 176.600 -0.006 0.000 1.000 181 K CA 0.222 56.504 56.287 -0.008 0.000 0.911 181 K CB 0.299 32.795 32.500 -0.007 0.000 1.093 181 K HN 0.180 nan 8.250 nan 0.000 0.460 182 G N 0.233 109.030 108.800 -0.005 0.000 2.534 182 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 182 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 182 G C 0.744 175.642 174.900 -0.003 0.000 1.128 182 G CA 0.495 45.593 45.100 -0.003 0.000 0.784 182 G HN 0.662 nan 8.290 nan 0.000 0.542 183 E N 0.579 120.777 120.200 -0.003 0.000 2.208 183 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 183 E C 1.618 178.217 176.600 -0.003 0.000 0.988 183 E CA 0.827 57.225 56.400 -0.003 0.000 0.828 183 E CB 0.069 29.767 29.700 -0.004 0.000 0.763 183 E HN 0.327 nan 8.360 nan 0.000 0.478 184 D N 0.205 120.603 120.400 -0.004 0.000 2.234 184 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 184 D C 1.993 178.292 176.300 -0.003 0.000 0.962 184 D CA 0.651 54.649 54.000 -0.004 0.000 0.855 184 D CB 0.278 41.075 40.800 -0.004 0.000 0.951 184 D HN 0.056 nan 8.370 nan 0.000 0.500 185 V N 1.072 120.985 119.914 -0.003 0.000 2.488 185 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 185 V C 2.388 178.481 176.094 -0.001 0.000 1.046 185 V CA 1.217 63.516 62.300 -0.002 0.000 1.053 185 V CB -0.280 31.543 31.823 -0.000 0.000 0.679 185 V HN 0.032 nan 8.190 nan 0.000 0.458 186 K N 1.545 121.945 120.400 -0.001 0.000 2.097 186 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 186 K C 1.995 178.595 176.600 -0.001 0.000 1.050 186 K CA 1.689 57.975 56.287 -0.001 0.000 0.938 186 K CB -0.538 31.961 32.500 -0.001 0.000 0.718 186 K HN 0.361 nan 8.250 nan 0.000 0.442 187 A N 0.172 122.990 122.820 -0.002 0.000 2.014 187 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 187 A C 2.232 179.815 177.584 -0.003 0.000 1.163 187 A CA 1.449 53.484 52.037 -0.002 0.000 0.652 187 A CB -0.658 18.340 19.000 -0.003 0.000 0.808 187 A HN 0.425 nan 8.150 nan 0.000 0.449 188 A N 0.379 123.197 122.820 -0.003 0.000 1.874 188 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 188 A C 1.973 179.555 177.584 -0.003 0.000 1.189 188 A CA 1.388 53.422 52.037 -0.004 0.000 0.615 188 A CB -0.639 18.359 19.000 -0.004 0.000 0.830 188 A HN 0.936 nan 8.150 nan 0.000 0.443 189 L N -2.521 118.701 121.223 -0.002 0.000 2.478 189 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 189 L C 0.840 177.709 176.870 -0.001 0.000 1.140 189 L CA 1.632 56.471 54.840 -0.001 0.000 0.842 189 L CB -0.569 41.490 42.059 -0.000 0.000 0.953 189 L HN 0.056 nan 8.230 nan 0.000 0.452 190 D N 0.442 120.841 120.400 -0.001 0.000 2.355 190 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 190 D C 1.853 178.152 176.300 -0.002 0.000 1.004 190 D CA 0.873 54.873 54.000 -0.001 0.000 0.880 190 D CB 0.301 41.101 40.800 -0.001 0.000 0.911 190 D HN 0.466 nan 8.370 nan 0.000 0.528 191 L N -1.082 120.140 121.223 -0.002 0.000 2.640 191 L HA 0.287 4.627 4.340 -0.000 0.000 0.230 191 L C 1.444 178.312 176.870 -0.003 0.000 1.123 191 L CA 0.212 55.050 54.840 -0.003 0.000 0.900 191 L CB 0.590 42.647 42.059 -0.004 0.000 1.146 191 L HN 0.056 nan 8.230 nan 0.000 0.484 192 G N -0.091 108.707 108.800 -0.002 0.000 2.229 192 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.189 192 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.189 192 G C 0.373 175.271 174.900 -0.003 0.000 1.000 192 G CA -0.203 44.896 45.100 -0.002 0.000 0.663 192 G HN 0.362 nan 8.290 nan 0.000 0.493 193 A N 0.091 122.908 122.820 -0.004 0.000 2.477 193 A HA 0.684 5.004 4.320 -0.000 0.000 0.246 193 A C 0.976 178.558 177.584 -0.004 0.000 1.078 193 A CA 1.267 53.301 52.037 -0.005 0.000 0.770 193 A CB 0.606 19.603 19.000 -0.006 0.000 1.011 193 A HN 0.336 nan 8.150 nan 0.000 0.494 194 E N 0.990 121.187 120.200 -0.004 0.000 2.216 194 E HA 0.290 4.640 4.350 -0.000 0.000 0.192 194 E C 0.927 177.526 176.600 -0.002 0.000 0.973 194 E CA 1.215 57.614 56.400 -0.002 0.000 0.851 194 E CB 0.380 30.079 29.700 -0.001 0.000 0.804 194 E HN 0.887 nan 8.360 nan 0.000 0.477 195 G N -1.388 107.408 108.800 -0.007 0.000 2.827 195 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 195 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 195 G C -1.528 173.366 174.900 -0.010 0.000 1.362 195 G CA -0.512 44.584 45.100 -0.007 0.000 0.809 195 G HN -0.052 nan 8.290 nan 0.000 0.522 196 V N 0.054 119.963 119.914 -0.009 0.000 2.841 196 V HA 0.633 4.752 4.120 -0.000 0.000 0.310 196 V C -0.914 175.176 176.094 -0.006 0.000 1.090 196 V CA -0.621 61.676 62.300 -0.006 0.000 0.930 196 V CB 1.904 33.727 31.823 -0.000 0.000 1.014 196 V HN 0.714 nan 8.190 nan 0.000 0.425 197 L N 6.016 127.237 121.223 -0.003 0.000 2.376 197 L HA 0.819 5.159 4.340 -0.000 0.000 0.275 197 L C -1.483 175.405 176.870 0.029 0.000 0.987 197 L CA -0.452 54.393 54.840 0.008 0.000 0.828 197 L CB 1.518 43.577 42.059 -0.001 0.000 1.249 197 L HN 0.707 nan 8.230 nan 0.000 0.409 198 L N 3.365 124.614 121.223 0.042 0.000 2.397 198 L HA 1.027 5.367 4.340 -0.000 0.000 0.251 198 L C -0.350 176.556 176.870 0.060 0.000 1.064 198 L CA -0.118 54.749 54.840 0.045 0.000 0.859 198 L CB 1.153 43.224 42.059 0.019 0.000 1.468 198 L HN 0.487 nan 8.230 nan 0.000 0.411 199 A N -0.030 122.817 122.820 0.046 0.000 1.742 199 A HA 0.327 4.647 4.320 -0.000 0.000 0.167 199 A C 1.619 179.147 177.584 -0.094 0.000 1.913 199 A CA 0.784 52.844 52.037 0.037 0.000 1.331 199 A CB -0.893 18.199 19.000 0.154 0.000 0.968 199 A HN 1.056 nan 8.150 nan 0.000 0.739 200 S N 0.539 116.158 115.700 -0.134 0.000 2.420 200 S HA -0.060 4.410 4.470 -0.000 0.000 0.237 200 S C 1.843 176.327 174.600 -0.192 0.000 1.023 200 S CA 1.838 59.867 58.200 -0.286 0.000 0.991 200 S CB -1.086 61.997 63.200 -0.195 0.000 0.792 200 S HN 1.182 nan 8.310 nan 0.000 0.488 201 G N 0.321 109.057 108.800 -0.108 0.000 2.471 201 G HA2 0.052 4.012 3.960 -0.000 0.000 0.219 201 G HA3 0.052 4.012 3.960 -0.000 0.000 0.219 201 G C 1.216 176.061 174.900 -0.092 0.000 1.125 201 G CA 0.974 46.025 45.100 -0.082 0.000 0.775 201 G HN 0.553 nan 8.290 nan 0.000 0.548 202 V N -0.670 119.176 119.914 -0.113 0.000 3.219 202 V HA 0.055 4.175 4.120 -0.000 0.000 0.240 202 V C 2.638 178.626 176.094 -0.178 0.000 1.222 202 V CA 0.369 62.601 62.300 -0.114 0.000 1.181 202 V CB 0.636 32.411 31.823 -0.079 0.000 0.941 202 V HN 0.159 nan 8.190 nan 0.000 0.471 203 V N 0.129 119.893 119.914 -0.250 0.000 2.244 203 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 203 V C 1.235 177.157 176.094 -0.287 0.000 1.042 203 V CA 1.560 63.662 62.300 -0.330 0.000 1.006 203 V CB -0.513 31.047 31.823 -0.439 0.000 0.641 203 V HN 0.438 nan 8.190 nan 0.000 0.446 204 K N 0.456 120.663 120.400 -0.322 0.000 2.307 204 K HA 0.435 4.755 4.320 -0.000 0.000 0.240 204 K C 0.834 177.339 176.600 -0.158 0.000 1.214 204 K CA 0.274 56.419 56.287 -0.236 0.000 1.149 204 K CB 0.654 32.998 32.500 -0.260 0.000 1.668 204 K HN 0.418 nan 8.250 nan 0.000 0.314 205 A N 1.861 124.602 122.820 -0.131 0.000 1.864 205 A HA -0.027 4.293 4.320 -0.000 0.000 0.213 205 A C 1.428 178.971 177.584 -0.069 0.000 1.266 205 A CA 1.337 53.317 52.037 -0.094 0.000 0.612 205 A CB -0.083 18.865 19.000 -0.087 0.000 0.940 205 A HN 0.553 nan 8.150 nan 0.000 0.463 206 K N -2.739 117.625 120.400 -0.061 0.000 3.582 206 K HA -0.130 4.190 4.320 -0.000 0.000 0.257 206 K C -0.628 175.950 176.600 -0.037 0.000 1.145 206 K CA 1.289 57.549 56.287 -0.045 0.000 1.005 206 K CB -1.574 30.902 32.500 -0.041 0.000 1.309 206 K HN 0.613 nan 8.250 nan 0.000 0.540 207 N N -0.294 118.382 118.700 -0.040 0.000 3.570 207 N HA 0.114 4.853 4.740 -0.000 0.000 0.193 207 N C 0.354 175.842 175.510 -0.036 0.000 1.465 207 N CA 0.506 53.537 53.050 -0.032 0.000 0.791 207 N CB 0.586 39.058 38.487 -0.026 0.000 1.677 207 N HN -0.080 nan 8.380 nan 0.000 0.678 208 V N 1.809 121.700 119.914 -0.038 0.000 2.261 208 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 208 V C 2.249 178.328 176.094 -0.025 0.000 1.047 208 V CA 2.116 64.392 62.300 -0.039 0.000 1.015 208 V CB -0.401 31.398 31.823 -0.040 0.000 0.642 208 V HN 0.653 nan 8.190 nan 0.000 0.446 209 E N -0.035 120.155 120.200 -0.017 0.000 2.085 209 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 209 E C 2.141 178.735 176.600 -0.010 0.000 0.994 209 E CA 1.618 58.012 56.400 -0.010 0.000 0.801 209 E CB 0.006 29.701 29.700 -0.007 0.000 0.743 209 E HN 0.596 nan 8.360 nan 0.000 0.453 210 E N -0.303 119.889 120.200 -0.014 0.000 2.216 210 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 210 E C 1.530 178.121 176.600 -0.015 0.000 0.988 210 E CA 0.840 57.232 56.400 -0.013 0.000 0.834 210 E CB -0.032 29.660 29.700 -0.014 0.000 0.772 210 E HN 0.358 nan 8.360 nan 0.000 0.479 211 A N 0.340 123.147 122.820 -0.021 0.000 1.930 211 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 211 A C 2.101 179.674 177.584 -0.018 0.000 1.175 211 A CA 0.920 52.942 52.037 -0.025 0.000 0.627 211 A CB -0.410 18.568 19.000 -0.037 0.000 0.815 211 A HN 0.214 nan 8.150 nan 0.000 0.443 212 I N -1.270 119.292 120.570 -0.014 0.000 2.500 212 I HA -0.142 4.028 4.170 -0.000 0.000 0.252 212 I C 2.568 178.684 176.117 -0.002 0.000 1.142 212 I CA 0.738 62.035 61.300 -0.005 0.000 1.451 212 I CB -0.296 37.705 38.000 0.001 0.000 1.093 212 I HN 0.243 nan 8.210 nan 0.000 0.430 213 R N 0.537 121.035 120.500 -0.003 0.000 2.189 213 R HA -0.160 4.180 4.340 -0.000 0.000 0.218 213 R C 2.086 178.384 176.300 -0.003 0.000 1.074 213 R CA 0.924 57.023 56.100 -0.002 0.000 0.991 213 R CB -0.123 30.176 30.300 -0.002 0.000 0.883 213 R HN 0.245 nan 8.270 nan 0.000 0.457 214 E N 1.200 121.397 120.200 -0.006 0.000 2.107 214 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 214 E C 1.716 178.313 176.600 -0.005 0.000 0.982 214 E CA 1.048 57.443 56.400 -0.007 0.000 0.809 214 E CB -0.052 29.642 29.700 -0.011 0.000 0.756 214 E HN 0.218 nan 8.360 nan 0.000 0.459 215 L N 0.475 121.695 121.223 -0.005 0.000 2.007 215 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 215 L C 2.636 179.507 176.870 0.000 0.000 1.073 215 L CA 1.389 56.228 54.840 -0.003 0.000 0.744 215 L CB -0.868 41.190 42.059 -0.002 0.000 0.898 215 L HN 0.229 nan 8.230 nan 0.000 0.435 216 I N -1.944 118.628 120.570 0.002 0.000 2.229 216 I HA -0.248 3.922 4.170 -0.000 0.000 0.250 216 I C 1.151 177.270 176.117 0.003 0.000 1.096 216 I CA 1.401 62.704 61.300 0.004 0.000 1.358 216 I CB -0.438 37.566 38.000 0.006 0.000 1.047 216 I HN 0.328 nan 8.210 nan 0.000 0.422 217 K N 0.000 120.401 120.400 0.001 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 217 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 217 K CB 0.000 32.500 32.500 0.001 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543