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 3ran_1_B DATA FIRST_RESID 4 DATA SEQUENCE QGEPQVQFKL VLVGDGGTGK TTFVKRHLTG EFEKKYVATL GVEVHPLVFH DATA SEQUENCE TNRGPIKFNV WDTAGLEKFG GLRDGYYIQA QCAIIMFDVT SRVTYKNVPN DATA SEQUENCE WHRDLVRVCE NIPIVLCGNK VDIKDRKVKA KSIVFHRKKN LQYYDISAKS DATA SEQUENCE NYNFEKPFLW LARKLIGDPN LEFVAMPALA PPEVVMDPAL AAQYEHDLEV DATA SEQUENCE AQTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 4 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 4 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 5 G N 1.491 110.288 108.800 -0.005 0.000 3.820 5 G HA2 0.164 4.124 3.960 -0.000 0.000 0.293 5 G HA3 0.164 4.124 3.960 -0.000 0.000 0.293 5 G C 0.016 174.910 174.900 -0.010 0.000 1.152 5 G CA -0.190 44.905 45.100 -0.008 0.000 0.921 5 G HN 0.389 nan 8.290 nan 0.000 0.544 6 E N 1.432 121.626 120.200 -0.010 0.000 2.404 6 E HA 0.212 4.562 4.350 -0.000 0.000 0.261 6 E C -1.939 174.648 176.600 -0.021 0.000 1.074 6 E CA -1.296 55.096 56.400 -0.013 0.000 0.917 6 E CB 0.414 30.107 29.700 -0.011 0.000 0.965 6 E HN 0.117 nan 8.360 nan 0.000 0.433 7 P HA -0.004 nan 4.420 nan 0.000 0.270 7 P C -0.762 176.508 177.300 -0.051 0.000 1.223 7 P CA 0.051 63.127 63.100 -0.038 0.000 0.785 7 P CB 0.477 32.152 31.700 -0.041 0.000 0.923 8 Q N -0.149 119.610 119.800 -0.068 0.000 2.222 8 Q HA 0.369 4.709 4.340 -0.000 0.000 0.252 8 Q C -0.736 175.174 176.000 -0.149 0.000 0.926 8 Q CA -1.031 54.719 55.803 -0.088 0.000 0.899 8 Q CB 1.449 30.139 28.738 -0.080 0.000 1.250 8 Q HN 0.162 nan 8.270 nan 0.000 0.441 9 V N 3.192 122.998 119.914 -0.180 0.000 2.370 9 V HA 0.068 4.188 4.120 -0.000 0.000 0.257 9 V C -0.105 175.698 176.094 -0.486 0.000 1.064 9 V CA 0.240 62.349 62.300 -0.319 0.000 0.975 9 V CB 0.004 31.690 31.823 -0.227 0.000 1.067 9 V HN 0.646 nan 8.190 nan 0.000 0.485 10 Q N 3.773 123.212 119.800 -0.603 0.000 2.337 10 Q HA 0.614 4.954 4.340 -0.000 0.000 0.270 10 Q C -1.627 173.979 176.000 -0.657 0.000 1.043 10 Q CA -0.501 55.003 55.803 -0.497 0.000 0.794 10 Q CB 2.639 31.240 28.738 -0.228 0.000 1.281 10 Q HN 0.624 nan 8.270 nan 0.000 0.446 11 F N 1.128 121.046 119.950 -0.054 0.000 2.540 11 F HA 0.390 4.917 4.527 0.000 0.000 0.317 11 F C 0.072 175.954 175.800 0.136 0.000 1.104 11 F CA -0.969 57.043 58.000 0.021 0.000 0.913 11 F CB 1.520 40.524 39.000 0.008 0.000 1.170 11 F HN 0.241 nan 8.300 nan 0.000 0.450 12 K N 3.585 124.163 120.400 0.297 0.000 2.258 12 K HA 0.592 4.912 4.320 -0.000 0.000 0.284 12 K C -1.519 175.212 176.600 0.219 0.000 1.051 12 K CA -0.349 56.070 56.287 0.219 0.000 0.923 12 K CB 0.738 33.256 32.500 0.029 0.000 1.046 12 K HN 0.807 nan 8.250 nan 0.000 0.474 13 L N 6.184 127.570 121.223 0.270 0.000 2.333 13 L HA 0.412 4.752 4.340 -0.000 0.000 0.280 13 L C -0.948 176.018 176.870 0.160 0.000 1.004 13 L CA -0.975 54.009 54.840 0.240 0.000 0.820 13 L CB 1.669 43.929 42.059 0.335 0.000 1.247 13 L HN 0.572 nan 8.230 nan 0.000 0.416 14 V N 3.773 123.752 119.914 0.108 0.000 2.427 14 V HA 0.485 4.605 4.120 -0.000 0.000 0.286 14 V C -0.530 175.702 176.094 0.230 0.000 1.034 14 V CA -0.636 61.754 62.300 0.151 0.000 0.893 14 V CB 1.541 33.468 31.823 0.173 0.000 0.982 14 V HN 0.728 nan 8.190 nan 0.000 0.452 15 L N 6.969 128.359 121.223 0.277 0.000 2.277 15 L HA 0.725 5.065 4.340 -0.000 0.000 0.284 15 L C -0.378 176.560 176.870 0.112 0.000 1.028 15 L CA -0.439 54.507 54.840 0.177 0.000 0.835 15 L CB 1.274 43.452 42.059 0.198 0.000 1.215 15 L HN 0.887 nan 8.230 nan 0.000 0.425 16 V N 1.375 121.272 119.914 -0.029 0.000 3.126 16 V HA 1.106 5.226 4.120 -0.000 0.000 0.314 16 V C -0.079 175.645 176.094 -0.616 0.000 1.138 16 V CA -0.115 62.003 62.300 -0.303 0.000 1.034 16 V CB 1.576 33.275 31.823 -0.206 0.000 1.075 16 V HN 0.878 nan 8.190 nan 0.000 0.442 17 G N 0.393 108.429 108.800 -1.273 0.000 2.333 17 G HA2 0.283 4.243 3.960 -0.000 0.000 0.330 17 G HA3 0.283 4.243 3.960 -0.000 0.000 0.330 17 G C -1.611 172.927 174.900 -0.604 0.000 1.465 17 G CA -0.661 43.720 45.100 -1.198 0.000 0.996 17 G HN 0.948 nan 8.290 nan 0.000 0.655 18 D N -0.078 120.301 120.400 -0.035 0.000 2.443 18 D HA 0.430 5.070 4.640 -0.000 0.000 0.234 18 D C 1.321 177.685 176.300 0.107 0.000 1.172 18 D CA 1.386 55.540 54.000 0.256 0.000 0.878 18 D CB 0.621 41.610 40.800 0.315 0.000 1.204 18 D HN 0.801 nan 8.370 nan 0.000 0.453 19 G N -0.449 108.432 108.800 0.134 0.000 2.441 19 G HA2 0.404 4.364 3.960 -0.000 0.000 0.243 19 G HA3 0.404 4.364 3.960 -0.000 0.000 0.243 19 G C 1.047 175.997 174.900 0.083 0.000 1.281 19 G CA -0.057 45.096 45.100 0.089 0.000 0.854 19 G HN 0.802 nan 8.290 nan 0.000 0.560 20 G N 0.622 109.461 108.800 0.065 0.000 2.176 20 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 20 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 20 G C 1.218 176.153 174.900 0.059 0.000 0.979 20 G CA 1.317 46.455 45.100 0.063 0.000 0.641 20 G HN 1.732 nan 8.290 nan 0.000 0.530 21 T N -2.230 112.354 114.554 0.050 0.000 3.065 21 T HA 0.448 4.798 4.350 -0.000 0.000 0.252 21 T C 2.072 176.781 174.700 0.016 0.000 1.099 21 T CA 1.454 63.576 62.100 0.036 0.000 1.063 21 T CB 0.479 69.366 68.868 0.031 0.000 0.948 21 T HN 2.192 nan 8.240 nan 0.000 0.506 22 G N 1.607 110.427 108.800 0.034 0.000 2.173 22 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.174 22 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.174 22 G C 0.582 175.534 174.900 0.087 0.000 1.025 22 G CA 0.136 45.271 45.100 0.059 0.000 0.706 22 G HN 0.503 nan 8.290 nan 0.000 0.499 23 K N -0.477 119.963 120.400 0.067 0.000 2.025 23 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 23 K C 2.539 179.229 176.600 0.150 0.000 1.049 23 K CA 1.775 58.121 56.287 0.099 0.000 0.933 23 K CB -0.272 32.256 32.500 0.046 0.000 0.714 23 K HN 0.304 nan 8.250 nan 0.000 0.438 24 T N 1.030 115.650 114.554 0.110 0.000 2.746 24 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 24 T C 1.971 176.732 174.700 0.102 0.000 1.039 24 T CA 1.805 63.963 62.100 0.097 0.000 1.142 24 T CB -0.374 68.546 68.868 0.087 0.000 0.866 24 T HN 0.279 nan 8.240 nan 0.000 0.444 25 T N 1.806 116.432 114.554 0.121 0.000 2.746 25 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 25 T C 1.538 176.346 174.700 0.180 0.000 1.039 25 T CA 0.911 63.085 62.100 0.123 0.000 1.142 25 T CB -0.480 68.456 68.868 0.114 0.000 0.866 25 T HN 0.337 nan 8.240 nan 0.000 0.444 26 F N 1.627 121.636 119.950 0.098 0.000 2.051 26 F HA -0.070 4.457 4.527 0.000 0.000 0.296 26 F C 2.413 178.368 175.800 0.257 0.000 1.122 26 F CA 0.772 58.887 58.000 0.191 0.000 1.201 26 F CB -0.878 38.215 39.000 0.155 0.000 0.978 26 F HN -0.075 nan 8.300 nan 0.000 0.472 27 V N 0.881 120.865 119.914 0.116 0.000 2.594 27 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 27 V C 2.196 178.215 176.094 -0.126 0.000 1.069 27 V CA 1.972 64.229 62.300 -0.072 0.000 1.082 27 V CB -0.536 31.183 31.823 -0.174 0.000 0.680 27 V HN 0.349 nan 8.190 nan 0.000 0.469 28 K N -0.715 119.654 120.400 -0.052 0.000 2.504 28 K HA -0.044 4.276 4.320 -0.000 0.000 0.195 28 K C 2.092 178.666 176.600 -0.043 0.000 1.036 28 K CA 0.252 56.544 56.287 0.008 0.000 0.984 28 K CB -0.034 32.492 32.500 0.043 0.000 0.788 28 K HN 0.360 nan 8.250 nan 0.000 0.488 29 R N 0.381 120.795 120.500 -0.145 0.000 2.081 29 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 29 R C 1.022 177.125 176.300 -0.328 0.000 1.131 29 R CA 0.958 56.866 56.100 -0.320 0.000 0.960 29 R CB -1.051 28.879 30.300 -0.617 0.000 0.856 29 R HN 0.280 nan 8.270 nan 0.000 0.436 30 H N 2.275 121.138 119.070 -0.345 0.000 3.289 30 H HA 0.022 4.578 4.556 -0.000 0.000 0.248 30 H C 1.304 176.555 175.328 -0.128 0.000 1.175 30 H CA 0.130 56.032 56.048 -0.244 0.000 1.496 30 H CB 0.136 29.801 29.762 -0.162 0.000 1.571 30 H HN 0.068 nan 8.280 nan 0.000 0.495 31 L N 3.106 124.263 121.223 -0.111 0.000 2.042 31 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 31 L C 2.410 179.326 176.870 0.076 0.000 1.076 31 L CA 1.491 56.311 54.840 -0.033 0.000 0.749 31 L CB -0.509 41.483 42.059 -0.112 0.000 0.893 31 L HN 0.473 nan 8.230 nan 0.000 0.432 32 T N -0.307 114.305 114.554 0.097 0.000 2.788 32 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 32 T C 1.860 176.704 174.700 0.240 0.000 1.044 32 T CA 1.281 63.498 62.100 0.195 0.000 1.139 32 T CB -0.503 68.453 68.868 0.146 0.000 0.867 32 T HN 0.578 nan 8.240 nan 0.000 0.454 33 G N 1.138 110.116 108.800 0.296 0.000 2.442 33 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 33 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 33 G C 1.466 176.464 174.900 0.163 0.000 1.141 33 G CA 1.255 46.435 45.100 0.133 0.000 0.763 33 G HN 0.516 nan 8.290 nan 0.000 0.554 34 E N 0.043 120.383 120.200 0.233 0.000 2.047 34 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 34 E C 2.008 178.684 176.600 0.126 0.000 0.987 34 E CA 0.680 57.188 56.400 0.180 0.000 0.799 34 E CB -0.590 29.224 29.700 0.189 0.000 0.752 34 E HN 0.262 nan 8.360 nan 0.000 0.449 35 F N 1.620 121.565 119.950 -0.008 0.000 2.126 35 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 35 F C 1.588 177.359 175.800 -0.048 0.000 1.096 35 F CA 1.564 59.547 58.000 -0.029 0.000 1.255 35 F CB 0.017 39.006 39.000 -0.019 0.000 0.997 35 F HN 0.061 nan 8.300 nan 0.000 0.479 36 E N 1.147 121.294 120.200 -0.089 0.000 2.465 36 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 36 E C 0.401 176.893 176.600 -0.180 0.000 1.053 36 E CA -0.037 56.240 56.400 -0.205 0.000 0.869 36 E CB -0.425 29.195 29.700 -0.134 0.000 0.977 36 E HN 0.541 nan 8.360 nan 0.000 0.483 37 K N 1.413 121.685 120.400 -0.214 0.000 2.440 37 K HA 0.075 4.395 4.320 -0.000 0.000 0.270 37 K C 0.078 176.551 176.600 -0.212 0.000 0.980 37 K CA 0.051 56.148 56.287 -0.316 0.000 0.953 37 K CB 0.830 32.949 32.500 -0.635 0.000 0.925 37 K HN -0.260 nan 8.250 nan 0.000 0.497 38 K N 2.261 122.547 120.400 -0.189 0.000 2.274 38 K HA 0.122 4.442 4.320 -0.000 0.000 0.262 38 K C -1.732 174.826 176.600 -0.070 0.000 0.961 38 K CA -0.876 55.335 56.287 -0.127 0.000 0.833 38 K CB 0.762 33.173 32.500 -0.147 0.000 1.102 38 K HN 0.587 nan 8.250 nan 0.000 0.436 39 Y N 4.523 124.731 120.300 -0.153 0.000 2.350 39 Y HA 0.338 4.888 4.550 -0.000 0.000 0.340 39 Y C -1.151 174.676 175.900 -0.121 0.000 1.006 39 Y CA -0.709 57.315 58.100 -0.127 0.000 1.166 39 Y CB 0.882 39.291 38.460 -0.084 0.000 1.168 39 Y HN 0.252 nan 8.280 nan 0.000 0.502 40 V N 7.915 127.544 119.914 -0.474 0.000 2.334 40 V HA 0.397 4.517 4.120 -0.000 0.000 0.281 40 V C 0.745 176.396 176.094 -0.738 0.000 1.016 40 V CA 0.082 62.063 62.300 -0.531 0.000 0.832 40 V CB 0.588 32.206 31.823 -0.343 0.000 0.999 40 V HN 0.997 nan 8.190 nan 0.000 0.439 41 A N 3.566 125.889 122.820 -0.829 0.000 2.072 41 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 41 A C 2.298 179.757 177.584 -0.208 0.000 1.156 41 A CA 1.450 53.139 52.037 -0.581 0.000 0.701 41 A CB -0.340 18.414 19.000 -0.409 0.000 0.816 41 A HN 0.895 nan 8.150 nan 0.000 0.458 42 T N 0.028 114.487 114.554 -0.158 0.000 2.635 42 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 42 T C 1.149 175.844 174.700 -0.008 0.000 1.040 42 T CA 1.886 63.951 62.100 -0.059 0.000 1.156 42 T CB -0.629 68.216 68.868 -0.037 0.000 0.863 42 T HN 0.507 nan 8.240 nan 0.000 0.430 43 L N 0.189 121.417 121.223 0.007 0.000 2.791 43 L HA 0.662 5.002 4.340 -0.000 0.000 0.239 43 L C 1.322 178.261 176.870 0.115 0.000 1.203 43 L CA -0.152 54.743 54.840 0.091 0.000 1.002 43 L CB -0.955 41.209 42.059 0.175 0.000 1.295 43 L HN 0.371 nan 8.230 nan 0.000 0.504 44 G N 0.172 109.010 108.800 0.064 0.000 2.395 44 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.292 44 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.292 44 G C -0.202 174.820 174.900 0.203 0.000 0.953 44 G CA 0.758 45.941 45.100 0.139 0.000 1.207 44 G HN 0.440 nan 8.290 nan 0.000 0.503 45 V N -0.472 119.528 119.914 0.143 0.000 2.962 45 V HA 0.766 4.886 4.120 -0.000 0.000 0.313 45 V C -0.475 175.690 176.094 0.118 0.000 1.099 45 V CA -1.074 61.316 62.300 0.150 0.000 0.971 45 V CB 2.189 34.060 31.823 0.081 0.000 1.028 45 V HN 0.423 nan 8.190 nan 0.000 0.430 46 E N 3.073 123.350 120.200 0.129 0.000 2.145 46 E HA 0.530 4.880 4.350 -0.000 0.000 0.270 46 E C -1.403 175.201 176.600 0.005 0.000 0.906 46 E CA -0.553 55.895 56.400 0.080 0.000 0.761 46 E CB 2.236 32.017 29.700 0.135 0.000 1.116 46 E HN 0.509 nan 8.360 nan 0.000 0.408 47 V N 4.461 124.268 119.914 -0.179 0.000 2.370 47 V HA 0.178 4.298 4.120 -0.000 0.000 0.279 47 V C -0.216 175.831 176.094 -0.078 0.000 1.029 47 V CA -0.560 61.616 62.300 -0.207 0.000 0.870 47 V CB 0.709 32.263 31.823 -0.449 0.000 0.984 47 V HN 0.657 nan 8.190 nan 0.000 0.451 48 H N 6.308 125.367 119.070 -0.019 0.000 2.511 48 H HA 0.303 4.859 4.556 0.000 0.000 0.328 48 H C -2.421 172.902 175.328 -0.008 0.000 1.044 48 H CA -2.042 54.001 56.048 -0.009 0.000 1.212 48 H CB 2.333 32.102 29.762 0.012 0.000 1.428 48 H HN 0.408 nan 8.280 nan 0.000 0.483 49 P HA 0.078 nan 4.420 nan 0.000 0.268 49 P C -0.255 176.984 177.300 -0.103 0.000 1.541 49 P CA -0.098 63.004 63.100 0.004 0.000 1.093 49 P CB -0.051 31.636 31.700 -0.022 0.000 1.551 50 L N 4.080 125.228 121.223 -0.125 0.000 2.268 50 L HA 0.313 4.653 4.340 -0.000 0.000 0.289 50 L C 0.457 177.196 176.870 -0.218 0.000 1.064 50 L CA -0.940 53.602 54.840 -0.497 0.000 0.824 50 L CB 1.065 42.810 42.059 -0.524 0.000 1.202 50 L HN 0.023 nan 8.230 nan 0.000 0.433 51 V N 4.085 123.844 119.914 -0.258 0.000 2.498 51 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 51 V C -0.180 175.678 176.094 -0.394 0.000 1.048 51 V CA -0.067 62.119 62.300 -0.191 0.000 0.967 51 V CB 1.199 32.931 31.823 -0.153 0.000 0.988 51 V HN 0.368 nan 8.190 nan 0.000 0.473 52 F N 2.204 121.982 119.950 -0.286 0.000 2.565 52 F HA 0.533 5.060 4.527 0.000 0.000 0.313 52 F C -0.013 175.512 175.800 -0.458 0.000 1.091 52 F CA -0.679 57.083 58.000 -0.396 0.000 0.915 52 F CB 1.773 40.482 39.000 -0.484 0.000 1.208 52 F HN 0.474 nan 8.300 nan 0.000 0.453 53 H N 0.117 119.249 119.070 0.103 0.000 2.581 53 H HA 0.438 4.994 4.556 -0.000 0.000 0.308 53 H C 0.134 175.616 175.328 0.256 0.000 1.040 53 H CA -0.571 55.562 56.048 0.143 0.000 1.231 53 H CB 1.191 30.995 29.762 0.070 0.000 1.396 53 H HN 0.644 nan 8.280 nan 0.000 0.467 54 T N -0.675 114.087 114.554 0.346 0.000 2.884 54 T HA 0.037 4.387 4.350 -0.000 0.000 0.277 54 T C 1.545 176.376 174.700 0.218 0.000 0.976 54 T CA -0.857 61.443 62.100 0.333 0.000 0.956 54 T CB 0.950 69.983 68.868 0.275 0.000 1.113 54 T HN 0.713 nan 8.240 nan 0.000 0.554 55 N N 0.570 119.368 118.700 0.163 0.000 2.381 55 N HA -0.138 4.602 4.740 -0.000 0.000 0.182 55 N C 1.142 176.706 175.510 0.090 0.000 1.025 55 N CA 0.692 53.808 53.050 0.110 0.000 0.888 55 N CB -0.261 38.274 38.487 0.080 0.000 0.965 55 N HN 0.644 nan 8.380 nan 0.000 0.438 56 R N 0.165 120.720 120.500 0.091 0.000 2.466 56 R HA 0.329 4.669 4.340 -0.000 0.000 0.279 56 R C 0.443 176.793 176.300 0.083 0.000 0.976 56 R CA 0.285 56.430 56.100 0.074 0.000 1.081 56 R CB 0.558 30.893 30.300 0.058 0.000 1.215 56 R HN 0.350 nan 8.270 nan 0.000 0.546 57 G N 1.842 110.709 108.800 0.111 0.000 2.384 57 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.668 57 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.668 57 G C -3.120 171.866 174.900 0.143 0.000 1.280 57 G CA -1.235 43.936 45.100 0.117 0.000 0.992 57 G HN -0.077 nan 8.290 nan 0.000 0.512 58 P HA 0.630 nan 4.420 nan 0.000 0.284 58 P C -0.167 177.131 177.300 -0.003 0.000 1.253 58 P CA -0.321 62.814 63.100 0.057 0.000 0.800 58 P CB 1.057 32.809 31.700 0.086 0.000 0.961 59 I N -1.221 119.331 120.570 -0.030 0.000 2.892 59 I HA 0.669 4.839 4.170 -0.000 0.000 0.306 59 I C -0.582 175.482 176.117 -0.088 0.000 1.078 59 I CA -1.308 59.957 61.300 -0.058 0.000 1.032 59 I CB 3.028 41.025 38.000 -0.005 0.000 1.229 59 I HN 0.119 nan 8.210 nan 0.000 0.435 60 K N 3.666 123.970 120.400 -0.160 0.000 2.463 60 K HA 0.514 4.834 4.320 -0.000 0.000 0.255 60 K C -2.028 174.538 176.600 -0.057 0.000 0.942 60 K CA -0.510 55.729 56.287 -0.080 0.000 0.814 60 K CB 1.364 33.818 32.500 -0.076 0.000 1.122 60 K HN 0.574 nan 8.250 nan 0.000 0.425 61 F N 2.826 122.907 119.950 0.217 0.000 2.391 61 F HA 0.297 4.824 4.527 0.000 0.000 0.359 61 F C 0.177 176.105 175.800 0.213 0.000 1.122 61 F CA -0.633 57.541 58.000 0.291 0.000 1.120 61 F CB 1.090 40.323 39.000 0.389 0.000 1.142 61 F HN 0.447 nan 8.300 nan 0.000 0.483 62 N N 2.728 121.663 118.700 0.392 0.000 2.469 62 N HA 0.326 5.066 4.740 -0.000 0.000 0.239 62 N C -1.164 174.620 175.510 0.457 0.000 1.053 62 N CA -0.360 52.891 53.050 0.335 0.000 0.937 62 N CB 1.033 39.694 38.487 0.290 0.000 1.163 62 N HN 0.212 nan 8.380 nan 0.000 0.509 63 V N 2.560 122.712 119.914 0.396 0.000 2.406 63 V HA 0.188 4.308 4.120 -0.000 0.000 0.272 63 V C -0.353 175.996 176.094 0.425 0.000 1.043 63 V CA -0.662 61.883 62.300 0.409 0.000 0.915 63 V CB -0.026 31.986 31.823 0.314 0.000 0.988 63 V HN 0.609 nan 8.190 nan 0.000 0.466 64 W N 3.222 124.587 121.300 0.108 0.000 2.332 64 W HA 0.485 5.145 4.660 -0.000 0.000 0.306 64 W C 0.079 176.702 176.519 0.172 0.000 1.149 64 W CA -0.681 56.700 57.345 0.060 0.000 1.271 64 W CB 0.652 29.981 29.460 -0.217 0.000 1.243 64 W HN 0.533 nan 8.180 nan 0.000 0.459 65 D N 2.039 122.657 120.400 0.363 0.000 2.408 65 D HA 0.178 4.818 4.640 -0.000 0.000 0.243 65 D C -0.080 176.411 176.300 0.319 0.000 1.075 65 D CA -0.355 53.832 54.000 0.313 0.000 0.832 65 D CB 1.349 42.279 40.800 0.218 0.000 1.162 65 D HN 0.106 nan 8.370 nan 0.000 0.515 66 T N 2.010 116.746 114.554 0.303 0.000 2.900 66 T HA 0.402 4.752 4.350 -0.000 0.000 0.307 66 T C 1.025 175.829 174.700 0.173 0.000 1.065 66 T CA 0.140 62.384 62.100 0.239 0.000 1.105 66 T CB 0.815 69.735 68.868 0.087 0.000 0.979 66 T HN 0.432 nan 8.240 nan 0.000 0.544 67 A N 3.224 126.143 122.820 0.166 0.000 2.308 67 A HA 0.525 4.845 4.320 -0.000 0.000 0.217 67 A C 1.153 178.794 177.584 0.095 0.000 1.216 67 A CA 0.435 52.549 52.037 0.129 0.000 0.864 67 A CB -0.215 18.877 19.000 0.152 0.000 0.902 67 A HN 0.893 nan 8.150 nan 0.000 0.499 68 G N -1.213 107.640 108.800 0.090 0.000 2.736 68 G HA2 0.521 4.481 3.960 -0.000 0.000 0.229 68 G HA3 0.521 4.481 3.960 -0.000 0.000 0.229 68 G C -0.075 174.864 174.900 0.065 0.000 1.380 68 G CA -0.498 44.645 45.100 0.072 0.000 1.040 68 G HN 0.161 nan 8.290 nan 0.000 0.568 69 L N 0.393 121.654 121.223 0.064 0.000 3.193 69 L HA 0.290 4.630 4.340 -0.000 0.000 0.305 69 L C -0.258 176.663 176.870 0.086 0.000 1.299 69 L CA -0.236 54.646 54.840 0.070 0.000 0.904 69 L CB 0.568 42.663 42.059 0.061 0.000 1.331 69 L HN 0.386 nan 8.230 nan 0.000 0.588 70 E N 2.233 122.491 120.200 0.097 0.000 2.413 70 E HA 0.061 4.411 4.350 -0.000 0.000 0.263 70 E C 0.194 176.921 176.600 0.211 0.000 1.015 70 E CA 0.326 56.797 56.400 0.117 0.000 0.916 70 E CB 0.763 30.525 29.700 0.104 0.000 0.947 70 E HN 0.228 nan 8.360 nan 0.000 0.440 71 K N 2.185 122.654 120.400 0.114 0.000 2.090 71 K HA 0.317 4.637 4.320 -0.000 0.000 0.249 71 K C -0.503 176.038 176.600 -0.098 0.000 0.995 71 K CA -0.810 55.493 56.287 0.027 0.000 0.914 71 K CB 0.468 32.848 32.500 -0.200 0.000 1.057 71 K HN 0.425 nan 8.250 nan 0.000 0.462 72 F N -0.155 119.597 119.950 -0.330 0.000 2.557 72 F HA 0.337 4.864 4.527 0.000 0.000 0.384 72 F C 1.015 176.522 175.800 -0.489 0.000 1.057 72 F CA 0.131 57.546 58.000 -0.976 0.000 1.169 72 F CB -0.275 38.013 39.000 -1.187 0.000 1.070 72 F HN 0.876 nan 8.300 nan 0.000 0.554 73 G N 2.345 110.995 108.800 -0.251 0.000 2.157 73 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.239 73 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.239 73 G C 0.800 175.682 174.900 -0.030 0.000 0.982 73 G CA -0.141 44.916 45.100 -0.071 0.000 0.650 73 G HN 1.436 nan 8.290 nan 0.000 0.527 74 G N -0.320 108.469 108.800 -0.017 0.000 3.233 74 G HA2 0.565 4.525 3.960 -0.000 0.000 0.234 74 G HA3 0.565 4.525 3.960 -0.000 0.000 0.234 74 G C 0.614 175.543 174.900 0.049 0.000 1.137 74 G CA 0.059 45.166 45.100 0.012 0.000 0.763 74 G HN 0.519 nan 8.290 nan 0.000 0.549 75 L N -0.445 120.821 121.223 0.073 0.000 2.365 75 L HA 0.703 5.043 4.340 -0.000 0.000 0.267 75 L C 0.538 177.447 176.870 0.065 0.000 1.033 75 L CA -1.216 53.614 54.840 -0.017 0.000 0.802 75 L CB 1.318 43.220 42.059 -0.261 0.000 1.267 75 L HN -0.058 nan 8.230 nan 0.000 0.457 76 R N -0.637 119.906 120.500 0.072 0.000 2.843 76 R HA 0.249 4.589 4.340 -0.000 0.000 0.232 76 R C 0.241 176.663 176.300 0.204 0.000 1.305 76 R CA -0.666 55.514 56.100 0.133 0.000 1.096 76 R CB 0.387 30.755 30.300 0.113 0.000 1.455 76 R HN 0.437 nan 8.270 nan 0.000 0.520 77 D N -0.175 120.344 120.400 0.198 0.000 2.219 77 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 77 D C 1.700 178.104 176.300 0.175 0.000 0.970 77 D CA 1.434 55.565 54.000 0.219 0.000 0.851 77 D CB -0.359 40.529 40.800 0.146 0.000 0.943 77 D HN 0.750 nan 8.370 nan 0.000 0.488 78 G N -0.422 108.460 108.800 0.137 0.000 2.432 78 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 78 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 78 G C 1.537 176.492 174.900 0.091 0.000 1.135 78 G CA 0.401 45.570 45.100 0.114 0.000 0.767 78 G HN 0.279 nan 8.290 nan 0.000 0.550 79 Y N 0.487 120.763 120.300 -0.040 0.000 2.089 79 Y HA -0.174 4.376 4.550 -0.000 0.000 0.282 79 Y C 2.542 178.220 175.900 -0.370 0.000 1.139 79 Y CA 1.759 59.755 58.100 -0.173 0.000 1.123 79 Y CB -0.171 38.090 38.460 -0.332 0.000 0.980 79 Y HN 0.246 nan 8.280 nan 0.000 0.493 80 Y N -0.047 120.322 120.300 0.115 0.000 2.395 80 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 80 Y C 1.280 177.114 175.900 -0.110 0.000 1.123 80 Y CA 0.120 58.222 58.100 0.002 0.000 1.227 80 Y CB -0.608 37.923 38.460 0.119 0.000 1.012 80 Y HN -0.009 nan 8.280 nan 0.000 0.552 81 I N 2.444 123.043 120.570 0.048 0.000 2.919 81 I HA -0.296 3.874 4.170 -0.000 0.000 0.299 81 I C 0.416 176.492 176.117 -0.068 0.000 1.221 81 I CA 1.102 62.406 61.300 0.007 0.000 1.424 81 I CB 0.110 38.123 38.000 0.021 0.000 1.358 81 I HN 0.574 nan 8.210 nan 0.000 0.551 82 Q N 3.048 122.834 119.800 -0.023 0.000 2.493 82 Q HA -0.200 4.140 4.340 -0.000 0.000 0.260 82 Q C 0.054 176.030 176.000 -0.040 0.000 0.905 82 Q CA 0.594 56.384 55.803 -0.023 0.000 1.140 82 Q CB -1.347 27.381 28.738 -0.018 0.000 1.435 82 Q HN 0.853 nan 8.270 nan 0.000 0.581 83 A N 0.310 123.099 122.820 -0.051 0.000 2.462 83 A HA 0.209 4.529 4.320 -0.000 0.000 0.243 83 A C 0.786 178.393 177.584 0.039 0.000 1.076 83 A CA 0.366 52.379 52.037 -0.039 0.000 0.773 83 A CB 0.459 19.453 19.000 -0.009 0.000 1.010 83 A HN 0.398 nan 8.150 nan 0.000 0.493 84 Q N -0.394 119.456 119.800 0.083 0.000 2.317 84 Q HA 0.238 4.578 4.340 -0.000 0.000 0.220 84 Q C -0.001 176.048 176.000 0.082 0.000 0.873 84 Q CA 0.678 56.545 55.803 0.107 0.000 0.936 84 Q CB 0.492 29.354 28.738 0.206 0.000 1.105 84 Q HN 0.972 nan 8.270 nan 0.000 0.520 85 C N -3.529 115.830 119.300 0.099 0.000 3.259 85 C HA 0.951 5.411 4.460 -0.000 0.000 0.344 85 C C -1.404 173.647 174.990 0.101 0.000 1.401 85 C CA -0.989 58.083 59.018 0.090 0.000 1.219 85 C CB 1.035 28.828 27.740 0.087 0.000 1.521 85 C HN 0.146 nan 8.230 nan 0.000 0.455 86 A N 0.382 123.252 122.820 0.082 0.000 2.612 86 A HA 0.878 5.198 4.320 -0.000 0.000 0.293 86 A C -1.690 175.904 177.584 0.016 0.000 1.075 86 A CA -0.527 51.558 52.037 0.080 0.000 0.680 86 A CB 0.972 20.045 19.000 0.122 0.000 1.279 86 A HN 1.164 nan 8.150 nan 0.000 0.411 87 I N 1.364 121.934 120.570 -0.000 0.000 2.436 87 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 87 I C -0.908 175.168 176.117 -0.068 0.000 1.010 87 I CA -0.343 60.907 61.300 -0.083 0.000 1.098 87 I CB 1.730 39.639 38.000 -0.152 0.000 1.266 87 I HN 0.492 nan 8.210 nan 0.000 0.434 88 I N 6.483 126.999 120.570 -0.091 0.000 2.377 88 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 88 I C -0.273 175.790 176.117 -0.090 0.000 0.987 88 I CA -0.331 60.918 61.300 -0.086 0.000 1.185 88 I CB 1.704 39.676 38.000 -0.046 0.000 1.341 88 I HN 0.516 nan 8.210 nan 0.000 0.455 89 M N 7.240 126.770 119.600 -0.116 0.000 2.456 89 M HA 0.590 5.070 4.480 -0.000 0.000 0.324 89 M C -1.387 174.957 176.300 0.073 0.000 1.124 89 M CA -0.593 54.649 55.300 -0.096 0.000 0.959 89 M CB 1.893 34.381 32.600 -0.188 0.000 1.692 89 M HN 0.520 nan 8.290 nan 0.000 0.444 90 F N 0.420 120.351 119.950 -0.031 0.000 2.629 90 F HA 0.734 5.261 4.527 -0.000 0.000 0.316 90 F C -1.333 174.484 175.800 0.028 0.000 1.081 90 F CA -1.265 56.755 58.000 0.033 0.000 0.954 90 F CB 0.861 39.934 39.000 0.121 0.000 1.337 90 F HN 0.427 nan 8.300 nan 0.000 0.474 91 D N 1.166 121.655 120.400 0.147 0.000 2.233 91 D HA 0.276 4.916 4.640 -0.000 0.000 0.240 91 D C 0.805 177.173 176.300 0.114 0.000 1.074 91 D CA -0.549 53.473 54.000 0.037 0.000 0.838 91 D CB 2.065 42.911 40.800 0.077 0.000 1.124 91 D HN 0.679 nan 8.370 nan 0.000 0.475 92 V N 1.957 121.865 119.914 -0.011 0.000 3.305 92 V HA -0.016 4.104 4.120 -0.000 0.000 0.269 92 V C 1.402 177.530 176.094 0.057 0.000 1.157 92 V CA 1.753 64.084 62.300 0.051 0.000 1.157 92 V CB -1.147 30.648 31.823 -0.048 0.000 0.772 92 V HN 0.699 nan 8.190 nan 0.000 0.498 93 T N -2.797 111.791 114.554 0.056 0.000 3.122 93 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 93 T C 0.732 175.472 174.700 0.067 0.000 1.067 93 T CA 0.585 62.716 62.100 0.053 0.000 0.966 93 T CB -0.102 68.793 68.868 0.046 0.000 1.002 93 T HN 0.587 nan 8.240 nan 0.000 0.542 94 S N 0.202 115.960 115.700 0.096 0.000 2.746 94 S HA 0.420 4.890 4.470 -0.000 0.000 0.273 94 S C 0.905 175.578 174.600 0.122 0.000 1.172 94 S CA -0.884 57.376 58.200 0.099 0.000 1.116 94 S CB 0.909 64.171 63.200 0.102 0.000 1.057 94 S HN 0.335 nan 8.310 nan 0.000 0.483 95 R N 2.354 122.908 120.500 0.090 0.000 2.117 95 R HA -0.077 4.263 4.340 -0.000 0.000 0.243 95 R C 1.958 178.311 176.300 0.089 0.000 1.143 95 R CA 1.743 57.892 56.100 0.083 0.000 0.968 95 R CB -0.415 29.912 30.300 0.045 0.000 0.863 95 R HN 0.588 nan 8.270 nan 0.000 0.444 96 V N 0.983 120.945 119.914 0.081 0.000 2.515 96 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 96 V C 2.472 178.627 176.094 0.101 0.000 1.058 96 V CA 2.397 64.741 62.300 0.074 0.000 1.064 96 V CB -0.319 31.552 31.823 0.079 0.000 0.675 96 V HN 0.627 nan 8.190 nan 0.000 0.461 97 T N -2.299 112.346 114.554 0.152 0.000 2.833 97 T HA -0.288 4.062 4.350 -0.000 0.000 0.269 97 T C 1.846 176.650 174.700 0.173 0.000 1.054 97 T CA 2.019 64.243 62.100 0.206 0.000 1.135 97 T CB -0.616 68.403 68.868 0.252 0.000 0.869 97 T HN 0.620 nan 8.240 nan 0.000 0.466 98 Y N 1.750 122.004 120.300 -0.078 0.000 2.420 98 Y HA 0.305 4.855 4.550 -0.000 0.000 0.292 98 Y C 2.202 177.921 175.900 -0.301 0.000 1.119 98 Y CA 0.570 58.413 58.100 -0.428 0.000 1.229 98 Y CB -0.047 38.019 38.460 -0.656 0.000 1.026 98 Y HN 0.154 nan 8.280 nan 0.000 0.554 99 K N -0.201 120.058 120.400 -0.235 0.000 2.217 99 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 99 K C 1.265 177.694 176.600 -0.286 0.000 1.051 99 K CA 0.980 57.090 56.287 -0.294 0.000 0.952 99 K CB -0.062 32.345 32.500 -0.154 0.000 0.736 99 K HN 0.258 nan 8.250 nan 0.000 0.453 100 N N 0.802 119.387 118.700 -0.191 0.000 2.494 100 N HA -0.059 4.681 4.740 -0.000 0.000 0.182 100 N C 1.638 177.064 175.510 -0.141 0.000 1.076 100 N CA 0.352 53.260 53.050 -0.236 0.000 0.908 100 N CB -0.046 38.433 38.487 -0.012 0.000 0.967 100 N HN -0.079 nan 8.380 nan 0.000 0.449 101 V N 2.286 122.132 119.914 -0.114 0.000 2.250 101 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 101 V C -0.533 175.512 176.094 -0.082 0.000 1.060 101 V CA 1.987 64.230 62.300 -0.095 0.000 1.030 101 V CB -1.596 30.020 31.823 -0.343 0.000 0.643 101 V HN 0.236 nan 8.190 nan 0.000 0.445 102 P HA -0.166 nan 4.420 nan 0.000 0.216 102 P C 1.244 178.527 177.300 -0.028 0.000 1.150 102 P CA 1.842 65.019 63.100 0.128 0.000 0.843 102 P CB -0.268 31.460 31.700 0.048 0.000 0.787 103 N N -1.849 116.701 118.700 -0.250 0.000 2.120 103 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 103 N C 1.690 177.039 175.510 -0.268 0.000 1.024 103 N CA 0.910 53.725 53.050 -0.392 0.000 0.852 103 N CB -0.466 37.460 38.487 -0.934 0.000 1.003 103 N HN 0.212 nan 8.380 nan 0.000 0.424 104 W N 0.747 122.011 121.300 -0.061 0.000 2.355 104 W HA -0.128 4.532 4.660 -0.000 0.000 0.309 104 W C 2.434 178.987 176.519 0.056 0.000 1.206 104 W CA 0.937 58.303 57.345 0.035 0.000 1.284 104 W CB -0.579 28.907 29.460 0.043 0.000 1.145 104 W HN 0.267 nan 8.180 nan 0.000 0.502 105 H N 0.390 119.538 119.070 0.130 0.000 2.321 105 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 105 H C 2.539 177.885 175.328 0.030 0.000 1.087 105 H CA 1.706 57.798 56.048 0.073 0.000 1.319 105 H CB -0.033 29.791 29.762 0.103 0.000 1.379 105 H HN 0.045 nan 8.280 nan 0.000 0.501 106 R N 0.527 121.000 120.500 -0.046 0.000 2.115 106 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 106 R C 1.911 178.137 176.300 -0.124 0.000 1.133 106 R CA 2.255 58.272 56.100 -0.139 0.000 0.935 106 R CB -0.385 29.846 30.300 -0.114 0.000 0.853 106 R HN 0.356 nan 8.270 nan 0.000 0.433 107 D N 0.487 120.831 120.400 -0.092 0.000 2.177 107 D HA -0.237 4.403 4.640 -0.000 0.000 0.189 107 D C 2.005 178.127 176.300 -0.296 0.000 1.002 107 D CA 1.618 55.539 54.000 -0.132 0.000 0.845 107 D CB -0.428 40.343 40.800 -0.048 0.000 0.960 107 D HN 0.240 nan 8.370 nan 0.000 0.447 108 L N 0.102 121.129 121.223 -0.327 0.000 1.997 108 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 108 L C 2.441 179.189 176.870 -0.204 0.000 1.074 108 L CA 1.013 55.616 54.840 -0.394 0.000 0.763 108 L CB -0.191 41.826 42.059 -0.070 0.000 0.890 108 L HN 0.003 nan 8.230 nan 0.000 0.434 109 V N -0.682 119.156 119.914 -0.127 0.000 3.141 109 V HA -0.190 3.930 4.120 -0.000 0.000 0.265 109 V C 2.431 178.465 176.094 -0.101 0.000 1.126 109 V CA 1.135 63.375 62.300 -0.101 0.000 1.141 109 V CB -0.713 31.013 31.823 -0.162 0.000 0.743 109 V HN 0.427 nan 8.190 nan 0.000 0.492 110 R N -0.164 120.263 120.500 -0.120 0.000 2.148 110 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 110 R C 1.780 178.046 176.300 -0.057 0.000 1.088 110 R CA 1.322 57.371 56.100 -0.084 0.000 0.985 110 R CB 0.194 30.447 30.300 -0.079 0.000 0.880 110 R HN 0.461 nan 8.270 nan 0.000 0.451 111 V N -1.413 118.457 119.914 -0.074 0.000 3.048 111 V HA -0.058 4.062 4.120 -0.000 0.000 0.241 111 V C 1.819 177.908 176.094 -0.008 0.000 1.129 111 V CA 0.574 62.861 62.300 -0.022 0.000 1.128 111 V CB 0.644 32.475 31.823 0.014 0.000 0.849 111 V HN 0.366 nan 8.190 nan 0.000 0.475 112 C N -1.062 118.223 119.300 -0.025 0.000 2.674 112 C HA 0.251 4.711 4.460 -0.000 0.000 0.276 112 C C 1.333 176.328 174.990 0.008 0.000 1.300 112 C CA -0.267 58.755 59.018 0.006 0.000 1.732 112 C CB -0.432 27.319 27.740 0.018 0.000 2.076 112 C HN 0.704 nan 8.230 nan 0.000 0.548 113 E N 0.124 120.320 120.200 -0.005 0.000 3.180 113 E HA -0.232 4.118 4.350 -0.000 0.000 0.321 113 E C -0.565 176.048 176.600 0.022 0.000 1.452 113 E CA 0.896 57.296 56.400 0.001 0.000 1.710 113 E CB -1.288 28.414 29.700 0.004 0.000 1.867 113 E HN 0.436 nan 8.360 nan 0.000 0.513 114 N N 1.920 120.635 118.700 0.025 0.000 2.819 114 N HA 0.188 4.928 4.740 -0.000 0.000 0.284 114 N C -0.315 175.220 175.510 0.041 0.000 1.196 114 N CA 0.640 53.712 53.050 0.037 0.000 1.114 114 N CB -1.058 37.445 38.487 0.027 0.000 1.437 114 N HN 0.234 nan 8.380 nan 0.000 0.518 115 I N -1.677 118.927 120.570 0.057 0.000 2.603 115 I HA 0.641 4.811 4.170 -0.000 0.000 0.300 115 I C -2.474 173.693 176.117 0.082 0.000 1.017 115 I CA -2.579 58.755 61.300 0.057 0.000 1.098 115 I CB 2.087 40.124 38.000 0.061 0.000 1.279 115 I HN -0.051 nan 8.210 nan 0.000 0.437 116 P HA 0.460 nan 4.420 nan 0.000 0.281 116 P C -0.956 176.459 177.300 0.191 0.000 1.252 116 P CA 0.082 63.270 63.100 0.146 0.000 0.778 116 P CB 1.183 32.909 31.700 0.043 0.000 0.895 117 I N 2.643 123.338 120.570 0.208 0.000 2.545 117 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 117 I C -0.306 175.804 176.117 -0.010 0.000 1.040 117 I CA -1.175 60.177 61.300 0.088 0.000 1.068 117 I CB 2.522 40.534 38.000 0.019 0.000 1.251 117 I HN 0.007 nan 8.210 nan 0.000 0.424 118 V N 6.210 126.075 119.914 -0.081 0.000 2.495 118 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 118 V C -0.513 175.465 176.094 -0.193 0.000 1.031 118 V CA -0.690 61.481 62.300 -0.214 0.000 0.871 118 V CB 2.026 33.738 31.823 -0.184 0.000 0.988 118 V HN 0.423 nan 8.190 nan 0.000 0.432 119 L N 5.602 126.710 121.223 -0.192 0.000 2.307 119 L HA 0.695 5.035 4.340 -0.000 0.000 0.284 119 L C -0.598 176.203 176.870 -0.114 0.000 1.023 119 L CA 0.309 55.112 54.840 -0.062 0.000 0.810 119 L CB 1.174 43.268 42.059 0.059 0.000 1.231 119 L HN 0.765 nan 8.230 nan 0.000 0.423 120 C N 3.725 122.931 119.300 -0.157 0.000 2.369 120 C HA 0.763 5.223 4.460 -0.000 0.000 0.322 120 C C 0.616 175.329 174.990 -0.463 0.000 1.258 120 C CA -0.864 57.933 59.018 -0.368 0.000 1.487 120 C CB 0.807 28.262 27.740 -0.475 0.000 2.165 120 C HN 0.994 nan 8.230 nan 0.000 0.483 121 G N 2.897 111.380 108.800 -0.527 0.000 2.356 121 G HA2 0.411 4.371 3.960 -0.000 0.000 0.312 121 G HA3 0.411 4.371 3.960 -0.000 0.000 0.312 121 G C -0.491 174.129 174.900 -0.465 0.000 1.096 121 G CA 0.006 44.568 45.100 -0.896 0.000 0.950 121 G HN 0.726 nan 8.290 nan 0.000 0.428 122 N N 1.279 119.724 118.700 -0.425 0.000 2.476 122 N HA 0.319 5.059 4.740 -0.000 0.000 0.275 122 N C 0.494 175.941 175.510 -0.105 0.000 1.190 122 N CA -0.489 52.442 53.050 -0.199 0.000 0.977 122 N CB 0.572 38.959 38.487 -0.165 0.000 1.200 122 N HN 0.524 nan 8.380 nan 0.000 0.515 123 K N -0.495 119.898 120.400 -0.011 0.000 3.263 123 K HA -0.105 4.215 4.320 -0.000 0.000 0.277 123 K C 0.370 176.998 176.600 0.048 0.000 1.207 123 K CA 0.702 57.005 56.287 0.028 0.000 0.818 123 K CB -2.297 30.216 32.500 0.021 0.000 1.313 123 K HN 0.420 nan 8.250 nan 0.000 0.512 124 V N -1.605 118.359 119.914 0.082 0.000 3.623 124 V HA -0.084 4.036 4.120 -0.000 0.000 0.274 124 V C 1.751 177.961 176.094 0.193 0.000 1.244 124 V CA 1.447 63.843 62.300 0.161 0.000 1.182 124 V CB -0.282 31.669 31.823 0.214 0.000 0.925 124 V HN 0.380 nan 8.190 nan 0.000 0.462 125 D N 0.983 121.443 120.400 0.101 0.000 2.249 125 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 125 D C 0.908 177.240 176.300 0.054 0.000 0.962 125 D CA 0.167 54.195 54.000 0.048 0.000 0.860 125 D CB -0.011 40.809 40.800 0.035 0.000 0.955 125 D HN 0.560 nan 8.370 nan 0.000 0.505 126 I N 1.717 122.330 120.570 0.073 0.000 2.517 126 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 126 I C 1.675 177.851 176.117 0.099 0.000 1.106 126 I CA -0.208 61.133 61.300 0.068 0.000 1.402 126 I CB 0.977 39.012 38.000 0.058 0.000 1.399 126 I HN -0.205 nan 8.210 nan 0.000 0.535 127 K N 3.102 123.547 120.400 0.075 0.000 2.097 127 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 127 K C 0.517 177.175 176.600 0.097 0.000 1.050 127 K CA 1.038 57.378 56.287 0.089 0.000 0.938 127 K CB -0.044 32.481 32.500 0.040 0.000 0.718 127 K HN 0.545 nan 8.250 nan 0.000 0.442 128 D N 1.449 121.890 120.400 0.068 0.000 2.517 128 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 128 D C -0.746 175.585 176.300 0.052 0.000 1.158 128 D CA -0.065 53.969 54.000 0.056 0.000 0.992 128 D CB -0.027 40.797 40.800 0.041 0.000 1.058 128 D HN -0.073 nan 8.370 nan 0.000 0.516 129 R N 2.734 123.267 120.500 0.056 0.000 2.265 129 R HA 0.154 4.494 4.340 -0.000 0.000 0.314 129 R C 0.879 177.181 176.300 0.004 0.000 1.053 129 R CA -0.499 55.615 56.100 0.022 0.000 0.931 129 R CB 0.672 30.969 30.300 -0.005 0.000 1.024 129 R HN 0.149 nan 8.270 nan 0.000 0.457 130 K N 2.649 123.049 120.400 0.001 0.000 2.168 130 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 130 K C 0.386 176.963 176.600 -0.037 0.000 1.049 130 K CA 0.663 56.947 56.287 -0.005 0.000 0.974 130 K CB 0.345 32.853 32.500 0.014 0.000 0.792 130 K HN 0.321 nan 8.250 nan 0.000 0.463 131 V N 3.792 123.675 119.914 -0.052 0.000 2.334 131 V HA 0.201 4.321 4.120 -0.000 0.000 0.267 131 V C 0.040 176.041 176.094 -0.156 0.000 1.040 131 V CA -0.546 61.673 62.300 -0.135 0.000 0.866 131 V CB 0.562 32.282 31.823 -0.171 0.000 1.019 131 V HN 0.102 nan 8.190 nan 0.000 0.468 132 K N 2.679 122.984 120.400 -0.158 0.000 2.210 132 K HA 0.740 5.060 4.320 -0.000 0.000 0.236 132 K C 1.455 177.954 176.600 -0.167 0.000 1.016 132 K CA -0.154 56.036 56.287 -0.161 0.000 0.913 132 K CB 1.253 33.690 32.500 -0.104 0.000 1.141 132 K HN 0.474 nan 8.250 nan 0.000 0.462 133 A N 1.498 124.232 122.820 -0.144 0.000 1.917 133 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 133 A C 1.913 179.424 177.584 -0.122 0.000 1.182 133 A CA 2.302 54.260 52.037 -0.132 0.000 0.633 133 A CB -0.785 18.171 19.000 -0.072 0.000 0.819 133 A HN 0.847 nan 8.150 nan 0.000 0.448 134 K N -0.687 119.663 120.400 -0.084 0.000 2.097 134 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 134 K C 1.661 178.238 176.600 -0.039 0.000 1.049 134 K CA 1.852 58.100 56.287 -0.065 0.000 0.933 134 K CB -0.440 32.037 32.500 -0.039 0.000 0.717 134 K HN 0.277 nan 8.250 nan 0.000 0.442 135 S N 0.837 116.530 115.700 -0.011 0.000 2.561 135 S HA 0.127 4.597 4.470 -0.000 0.000 0.225 135 S C 0.699 175.358 174.600 0.099 0.000 0.977 135 S CA 0.171 58.448 58.200 0.128 0.000 0.926 135 S CB -0.191 63.032 63.200 0.038 0.000 0.769 135 S HN 0.223 nan 8.310 nan 0.000 0.533 136 I N 1.783 122.276 120.570 -0.128 0.000 2.269 136 I HA 0.216 4.386 4.170 -0.000 0.000 0.293 136 I C 0.402 176.416 176.117 -0.172 0.000 1.106 136 I CA 0.060 61.233 61.300 -0.212 0.000 1.248 136 I CB 0.942 38.599 38.000 -0.573 0.000 1.444 136 I HN -0.041 nan 8.210 nan 0.000 0.497 137 V N 5.760 125.626 119.914 -0.081 0.000 5.281 137 V HA 0.077 4.197 4.120 -0.000 0.000 0.764 137 V C -0.062 175.817 176.094 -0.358 0.000 2.311 137 V CA 0.091 62.240 62.300 -0.251 0.000 3.468 137 V CB -0.492 31.127 31.823 -0.341 0.000 0.925 137 V HN 0.549 nan 8.190 nan 0.000 0.552 138 F N 0.357 120.312 119.950 0.007 0.000 2.692 138 F HA 0.475 5.002 4.527 -0.000 0.000 0.303 138 F C 1.214 176.989 175.800 -0.041 0.000 1.114 138 F CA 0.780 58.769 58.000 -0.018 0.000 1.361 138 F CB 0.157 39.152 39.000 -0.009 0.000 1.063 138 F HN 0.422 nan 8.300 nan 0.000 0.550 139 H N -0.610 118.478 119.070 0.030 0.000 3.553 139 H HA 0.191 4.747 4.556 -0.000 0.000 0.246 139 H C 0.992 176.289 175.328 -0.051 0.000 1.259 139 H CA -0.102 55.942 56.048 -0.007 0.000 1.055 139 H CB 0.324 30.070 29.762 -0.026 0.000 2.978 139 H HN 0.130 nan 8.280 nan 0.000 0.648 140 R N -0.392 120.127 120.500 0.031 0.000 2.586 140 R HA 0.227 4.567 4.340 -0.000 0.000 0.336 140 R C 0.861 177.147 176.300 -0.023 0.000 1.060 140 R CA -0.232 55.858 56.100 -0.017 0.000 1.079 140 R CB 0.347 30.612 30.300 -0.059 0.000 1.317 140 R HN -0.107 nan 8.270 nan 0.000 0.568 141 K N 1.482 121.877 120.400 -0.008 0.000 2.128 141 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 141 K C 0.521 177.133 176.600 0.019 0.000 1.050 141 K CA 1.234 57.516 56.287 -0.008 0.000 0.966 141 K CB 0.290 32.778 32.500 -0.020 0.000 0.759 141 K HN 0.122 nan 8.250 nan 0.000 0.454 142 K N -0.042 120.386 120.400 0.047 0.000 2.976 142 K HA 0.134 4.454 4.320 -0.000 0.000 0.335 142 K C -0.197 176.454 176.600 0.085 0.000 0.990 142 K CA -0.393 55.935 56.287 0.069 0.000 1.231 142 K CB -0.044 32.515 32.500 0.099 0.000 1.331 142 K HN -0.048 nan 8.250 nan 0.000 0.556 143 N N 1.129 119.903 118.700 0.124 0.000 2.767 143 N HA 0.150 4.890 4.740 -0.000 0.000 0.238 143 N C -1.673 173.954 175.510 0.196 0.000 1.083 143 N CA -0.172 53.002 53.050 0.206 0.000 0.964 143 N CB 0.269 38.920 38.487 0.274 0.000 1.252 143 N HN 0.067 nan 8.380 nan 0.000 0.512 144 L N 2.859 124.100 121.223 0.030 0.000 2.457 144 L HA 0.370 4.710 4.340 -0.000 0.000 0.266 144 L C -0.906 175.771 176.870 -0.321 0.000 0.979 144 L CA -0.660 54.101 54.840 -0.131 0.000 0.857 144 L CB 1.425 43.431 42.059 -0.089 0.000 1.213 144 L HN 0.373 nan 8.230 nan 0.000 0.418 145 Q N 3.116 122.509 119.800 -0.678 0.000 2.245 145 Q HA 0.416 4.756 4.340 -0.000 0.000 0.256 145 Q C -1.841 173.765 176.000 -0.656 0.000 0.942 145 Q CA -0.241 55.034 55.803 -0.881 0.000 0.896 145 Q CB 1.594 29.214 28.738 -1.862 0.000 1.272 145 Q HN 0.504 nan 8.270 nan 0.000 0.442 146 Y N 3.342 123.224 120.300 -0.697 0.000 2.361 146 Y HA 0.568 5.118 4.550 0.000 0.000 0.332 146 Y C -1.739 173.688 175.900 -0.789 0.000 1.101 146 Y CA -0.636 57.143 58.100 -0.535 0.000 1.137 146 Y CB 0.912 39.202 38.460 -0.283 0.000 1.207 146 Y HN 0.673 nan 8.280 nan 0.000 0.463 147 Y N 3.167 122.672 120.300 -1.326 0.000 2.433 147 Y HA 0.255 4.805 4.550 0.000 0.000 0.337 147 Y C -0.669 174.598 175.900 -1.056 0.000 1.026 147 Y CA -1.500 56.017 58.100 -0.973 0.000 1.037 147 Y CB 1.342 39.475 38.460 -0.545 0.000 1.245 147 Y HN 0.554 nan 8.280 nan 0.000 0.443 148 D N 3.124 123.287 120.400 -0.396 0.000 2.390 148 D HA 0.342 4.982 4.640 -0.000 0.000 0.249 148 D C -0.493 175.771 176.300 -0.059 0.000 1.144 148 D CA 0.498 54.427 54.000 -0.118 0.000 0.880 148 D CB 0.813 41.703 40.800 0.150 0.000 1.182 148 D HN 0.211 nan 8.370 nan 0.000 0.451 149 I N 0.781 121.326 120.570 -0.042 0.000 2.730 149 I HA 0.217 4.387 4.170 -0.000 0.000 0.298 149 I C -0.125 176.088 176.117 0.161 0.000 1.089 149 I CA -0.728 60.581 61.300 0.016 0.000 1.041 149 I CB 1.870 39.784 38.000 -0.143 0.000 1.235 149 I HN 0.168 nan 8.210 nan 0.000 0.423 150 S N 3.731 119.603 115.700 0.287 0.000 2.539 150 S HA 0.548 5.018 4.470 -0.000 0.000 0.235 150 S C 0.975 175.731 174.600 0.260 0.000 1.326 150 S CA 0.014 58.365 58.200 0.251 0.000 1.183 150 S CB 0.718 64.073 63.200 0.259 0.000 1.073 150 S HN 0.741 nan 8.310 nan 0.000 0.480 151 A N 5.132 128.108 122.820 0.260 0.000 1.915 151 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 151 A C 2.113 179.809 177.584 0.188 0.000 1.198 151 A CA 1.565 53.789 52.037 0.311 0.000 0.647 151 A CB -0.411 18.767 19.000 0.296 0.000 0.825 151 A HN 0.727 nan 8.150 nan 0.000 0.456 152 K N 0.056 120.535 120.400 0.131 0.000 2.365 152 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 152 K C 1.713 178.355 176.600 0.070 0.000 1.045 152 K CA 1.265 57.601 56.287 0.082 0.000 0.962 152 K CB -0.131 32.407 32.500 0.063 0.000 0.759 152 K HN 0.701 nan 8.250 nan 0.000 0.469 153 S N -0.003 115.760 115.700 0.104 0.000 2.539 153 S HA 0.078 4.548 4.470 -0.000 0.000 0.221 153 S C 0.315 174.987 174.600 0.120 0.000 0.987 153 S CA -0.411 57.846 58.200 0.096 0.000 0.929 153 S CB 0.034 63.294 63.200 0.099 0.000 0.832 153 S HN 0.155 nan 8.310 nan 0.000 0.492 154 N N 0.123 118.904 118.700 0.136 0.000 2.800 154 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 154 N C -0.512 175.150 175.510 0.253 0.000 1.078 154 N CA 0.975 54.114 53.050 0.147 0.000 0.804 154 N CB -2.096 36.398 38.487 0.011 0.000 1.135 154 N HN 0.728 nan 8.380 nan 0.000 0.565 155 Y N 2.511 122.903 120.300 0.153 0.000 2.537 155 Y HA 0.189 4.739 4.550 -0.000 0.000 0.339 155 Y C 0.866 176.863 175.900 0.160 0.000 1.066 155 Y CA -0.064 58.117 58.100 0.135 0.000 1.357 155 Y CB 0.082 38.604 38.460 0.104 0.000 1.175 155 Y HN 0.136 nan 8.280 nan 0.000 0.525 156 N N 4.145 122.586 118.700 -0.431 0.000 2.776 156 N HA -0.322 4.418 4.740 -0.000 0.000 0.250 156 N C 0.530 176.017 175.510 -0.038 0.000 1.112 156 N CA 1.288 54.130 53.050 -0.347 0.000 0.733 156 N CB -1.999 36.159 38.487 -0.548 0.000 1.097 156 N HN 0.808 nan 8.380 nan 0.000 0.558 157 F N 1.918 121.892 119.950 0.041 0.000 2.126 157 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 157 F C 2.383 178.353 175.800 0.284 0.000 1.096 157 F CA 2.144 60.266 58.000 0.203 0.000 1.255 157 F CB 0.186 39.268 39.000 0.138 0.000 0.997 157 F HN 0.224 nan 8.300 nan 0.000 0.479 158 E N 0.766 121.090 120.200 0.207 0.000 2.274 158 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 158 E C 1.789 178.421 176.600 0.052 0.000 0.996 158 E CA 0.787 57.333 56.400 0.243 0.000 0.840 158 E CB -0.586 29.355 29.700 0.402 0.000 0.772 158 E HN 0.405 nan 8.360 nan 0.000 0.491 159 K N 0.827 121.105 120.400 -0.203 0.000 2.020 159 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 159 K C -0.311 175.936 176.600 -0.588 0.000 1.050 159 K CA 1.933 57.887 56.287 -0.555 0.000 0.929 159 K CB -1.356 30.520 32.500 -1.040 0.000 0.714 159 K HN 0.261 nan 8.250 nan 0.000 0.443 160 P HA -0.135 nan 4.420 nan 0.000 0.215 160 P C 1.463 178.485 177.300 -0.462 0.000 1.157 160 P CA 1.450 64.289 63.100 -0.435 0.000 0.868 160 P CB -0.230 31.127 31.700 -0.571 0.000 0.788 161 F N -0.833 118.919 119.950 -0.330 0.000 2.146 161 F HA -0.098 4.429 4.527 0.000 0.000 0.298 161 F C 2.369 178.049 175.800 -0.201 0.000 1.096 161 F CA 0.733 58.440 58.000 -0.488 0.000 1.275 161 F CB -1.642 36.827 39.000 -0.886 0.000 1.008 161 F HN -0.168 nan 8.300 nan 0.000 0.480 162 L N -0.741 120.463 121.223 -0.033 0.000 2.046 162 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 162 L C 2.117 178.908 176.870 -0.132 0.000 1.077 162 L CA 1.634 56.280 54.840 -0.323 0.000 0.747 162 L CB -1.071 40.673 42.059 -0.524 0.000 0.896 162 L HN 0.315 nan 8.230 nan 0.000 0.432 163 W N -0.107 121.081 121.300 -0.186 0.000 2.355 163 W HA -0.206 4.454 4.660 0.000 0.000 0.309 163 W C 2.295 178.766 176.519 -0.079 0.000 1.206 163 W CA 2.100 59.391 57.345 -0.090 0.000 1.284 163 W CB -0.205 29.269 29.460 0.025 0.000 1.145 163 W HN 0.123 nan 8.180 nan 0.000 0.502 164 L N 0.241 121.494 121.223 0.050 0.000 2.046 164 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 164 L C 2.706 179.521 176.870 -0.092 0.000 1.077 164 L CA 1.417 56.218 54.840 -0.065 0.000 0.747 164 L CB -1.418 40.633 42.059 -0.014 0.000 0.896 164 L HN 0.081 nan 8.230 nan 0.000 0.432 165 A N 0.168 123.033 122.820 0.075 0.000 1.908 165 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 165 A C 2.376 179.896 177.584 -0.108 0.000 1.181 165 A CA 1.626 53.702 52.037 0.065 0.000 0.627 165 A CB -0.485 18.641 19.000 0.211 0.000 0.818 165 A HN 0.323 nan 8.150 nan 0.000 0.445 166 R N -0.350 120.030 120.500 -0.199 0.000 2.083 166 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 166 R C 2.184 178.306 176.300 -0.295 0.000 1.137 166 R CA 1.555 57.510 56.100 -0.242 0.000 0.951 166 R CB -0.227 29.902 30.300 -0.285 0.000 0.851 166 R HN 0.356 nan 8.270 nan 0.000 0.434 167 K N 0.750 120.881 120.400 -0.448 0.000 2.026 167 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 167 K C 2.219 178.658 176.600 -0.268 0.000 1.048 167 K CA 1.228 57.265 56.287 -0.416 0.000 0.929 167 K CB -0.378 31.765 32.500 -0.596 0.000 0.713 167 K HN 0.199 nan 8.250 nan 0.000 0.439 168 L N 0.482 121.534 121.223 -0.285 0.000 2.017 168 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 168 L C 2.438 179.232 176.870 -0.127 0.000 1.073 168 L CA 1.138 55.805 54.840 -0.289 0.000 0.745 168 L CB -0.334 41.313 42.059 -0.686 0.000 0.894 168 L HN 0.057 nan 8.230 nan 0.000 0.432 169 I N -0.889 119.633 120.570 -0.080 0.000 2.716 169 I HA -0.010 4.160 4.170 -0.000 0.000 0.259 169 I C 1.388 177.488 176.117 -0.028 0.000 1.172 169 I CA 0.810 62.112 61.300 0.003 0.000 1.478 169 I CB -0.177 37.847 38.000 0.041 0.000 1.104 169 I HN 0.451 nan 8.210 nan 0.000 0.439 170 G N 1.568 110.323 108.800 -0.075 0.000 2.165 170 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 170 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 170 G C -0.313 174.552 174.900 -0.059 0.000 1.035 170 G CA 0.098 45.156 45.100 -0.070 0.000 0.744 170 G HN 0.377 nan 8.290 nan 0.000 0.501 171 D N -0.311 120.047 120.400 -0.070 0.000 2.542 171 D HA 0.513 5.153 4.640 -0.000 0.000 0.252 171 D C -0.888 175.367 176.300 -0.076 0.000 1.222 171 D CA -1.949 52.019 54.000 -0.054 0.000 0.895 171 D CB 1.943 42.725 40.800 -0.030 0.000 1.207 171 D HN 0.020 nan 8.370 nan 0.000 0.558 172 P HA 0.007 nan 4.420 nan 0.000 0.229 172 P C 0.340 177.609 177.300 -0.053 0.000 1.160 172 P CA 0.473 63.531 63.100 -0.070 0.000 0.777 172 P CB 0.458 32.129 31.700 -0.049 0.000 0.814 173 N N -0.190 118.486 118.700 -0.040 0.000 2.268 173 N HA 0.066 4.806 4.740 -0.000 0.000 0.204 173 N C 0.558 176.046 175.510 -0.037 0.000 1.124 173 N CA -0.274 52.758 53.050 -0.030 0.000 0.838 173 N CB 0.202 38.681 38.487 -0.014 0.000 0.994 173 N HN 0.190 nan 8.380 nan 0.000 0.489 174 L N 1.845 123.035 121.223 -0.055 0.000 2.485 174 L HA 0.009 4.349 4.340 -0.000 0.000 0.275 174 L C 0.146 176.959 176.870 -0.094 0.000 1.207 174 L CA 0.784 55.592 54.840 -0.054 0.000 0.855 174 L CB 0.476 42.499 42.059 -0.060 0.000 1.114 174 L HN -0.008 nan 8.230 nan 0.000 0.485 175 E N 3.478 123.644 120.200 -0.055 0.000 2.393 175 E HA 0.351 4.701 4.350 -0.000 0.000 0.273 175 E C -1.378 175.252 176.600 0.050 0.000 0.918 175 E CA -0.627 55.727 56.400 -0.076 0.000 0.773 175 E CB 1.500 31.201 29.700 0.001 0.000 1.275 175 E HN 0.264 nan 8.360 nan 0.000 0.451 176 F N 1.134 121.142 119.950 0.095 0.000 2.420 176 F HA 0.071 4.598 4.527 0.000 0.000 0.352 176 F C 1.577 177.452 175.800 0.125 0.000 1.108 176 F CA -0.968 57.116 58.000 0.140 0.000 1.162 176 F CB 0.796 39.904 39.000 0.179 0.000 1.118 176 F HN 0.231 nan 8.300 nan 0.000 0.510 177 V N 0.551 120.656 119.914 0.319 0.000 3.649 177 V HA 0.687 4.807 4.120 -0.000 0.000 0.275 177 V C 0.464 176.654 176.094 0.159 0.000 1.281 177 V CA 0.546 62.964 62.300 0.196 0.000 1.143 177 V CB -0.814 31.095 31.823 0.144 0.000 0.892 177 V HN 0.755 nan 8.190 nan 0.000 0.441 178 A N 0.155 123.084 122.820 0.182 0.000 2.594 178 A HA 0.752 5.072 4.320 -0.000 0.000 0.296 178 A C -1.136 176.518 177.584 0.116 0.000 1.056 178 A CA -0.536 51.571 52.037 0.117 0.000 0.693 178 A CB 1.408 20.441 19.000 0.055 0.000 1.278 178 A HN 0.244 nan 8.150 nan 0.000 0.408 179 M N 2.227 121.873 119.600 0.076 0.000 2.277 179 M HA 0.616 5.096 4.480 -0.000 0.000 0.350 179 M C -2.174 174.091 176.300 -0.059 0.000 1.180 179 M CA -1.718 53.608 55.300 0.044 0.000 1.103 179 M CB 0.202 32.845 32.600 0.070 0.000 1.577 179 M HN 0.531 nan 8.290 nan 0.000 0.459 180 P HA 0.258 nan 4.420 nan 0.000 0.269 180 P C -1.463 175.646 177.300 -0.319 0.000 1.215 180 P CA -0.348 62.541 63.100 -0.351 0.000 0.780 180 P CB 0.246 31.536 31.700 -0.684 0.000 0.898 181 A N 2.877 125.497 122.820 -0.333 0.000 2.491 181 A HA 0.351 4.671 4.320 -0.000 0.000 0.261 181 A C -0.137 177.255 177.584 -0.320 0.000 1.101 181 A CA -0.020 51.861 52.037 -0.261 0.000 0.772 181 A CB -0.688 18.187 19.000 -0.208 0.000 1.043 181 A HN 0.492 nan 8.150 nan 0.000 0.501 182 L N 2.098 123.164 121.223 -0.262 0.000 2.342 182 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 182 L C 0.783 177.525 176.870 -0.213 0.000 1.008 182 L CA -0.919 53.740 54.840 -0.301 0.000 0.818 182 L CB 1.836 43.696 42.059 -0.331 0.000 1.296 182 L HN 0.800 nan 8.230 nan 0.000 0.427 183 A N 3.291 125.988 122.820 -0.205 0.000 2.540 183 A HA 0.327 4.647 4.320 -0.000 0.000 0.239 183 A C -2.253 175.264 177.584 -0.112 0.000 1.061 183 A CA -0.661 51.294 52.037 -0.137 0.000 0.758 183 A CB -0.798 18.132 19.000 -0.116 0.000 0.991 183 A HN 0.409 nan 8.150 nan 0.000 0.502 184 P HA 0.193 nan 4.420 nan 0.000 0.266 184 P C -2.417 174.859 177.300 -0.041 0.000 1.195 184 P CA -0.684 62.382 63.100 -0.057 0.000 0.768 184 P CB -0.349 31.323 31.700 -0.046 0.000 0.838 185 P HA -0.039 nan 4.420 nan 0.000 0.261 185 P C 0.230 177.527 177.300 -0.004 0.000 1.173 185 P CA 0.758 63.855 63.100 -0.006 0.000 0.760 185 P CB 0.319 32.023 31.700 0.007 0.000 0.783 186 E N 0.930 121.133 120.200 0.004 0.000 2.473 186 E HA 0.099 4.449 4.350 -0.000 0.000 0.204 186 E C 0.461 177.067 176.600 0.011 0.000 0.994 186 E CA -0.038 56.365 56.400 0.005 0.000 0.945 186 E CB 0.475 30.179 29.700 0.006 0.000 0.990 186 E HN 0.329 nan 8.360 nan 0.000 0.493 187 V N -2.168 117.756 119.914 0.018 0.000 3.126 187 V HA 0.538 4.658 4.120 -0.000 0.000 0.314 187 V C -0.122 175.980 176.094 0.013 0.000 1.138 187 V CA -1.170 61.141 62.300 0.017 0.000 1.034 187 V CB 1.995 33.833 31.823 0.025 0.000 1.075 187 V HN -0.242 nan 8.190 nan 0.000 0.442 188 V N 2.889 122.805 119.914 0.004 0.000 2.407 188 V HA 0.408 4.528 4.120 -0.000 0.000 0.278 188 V C 0.185 176.267 176.094 -0.020 0.000 1.037 188 V CA -0.149 62.147 62.300 -0.007 0.000 0.900 188 V CB 1.204 33.019 31.823 -0.013 0.000 0.983 188 V HN 0.941 nan 8.190 nan 0.000 0.459 189 M N 5.367 124.948 119.600 -0.032 0.000 2.261 189 M HA 0.305 4.785 4.480 -0.000 0.000 0.349 189 M C -0.034 176.197 176.300 -0.115 0.000 1.305 189 M CA -0.409 54.838 55.300 -0.089 0.000 1.240 189 M CB -0.064 32.460 32.600 -0.126 0.000 1.394 189 M HN 0.679 nan 8.290 nan 0.000 0.438 190 D N 6.170 126.502 120.400 -0.113 0.000 2.583 190 D HA -0.028 4.612 4.640 -0.000 0.000 0.232 190 D C -1.708 174.505 176.300 -0.145 0.000 1.128 190 D CA -0.833 53.100 54.000 -0.112 0.000 0.859 190 D CB 1.256 41.987 40.800 -0.115 0.000 1.169 190 D HN 0.405 nan 8.370 nan 0.000 0.481 191 P HA -0.001 nan 4.420 nan 0.000 0.222 191 P C 0.789 178.031 177.300 -0.098 0.000 1.153 191 P CA 0.860 63.906 63.100 -0.090 0.000 0.798 191 P CB 0.135 31.807 31.700 -0.048 0.000 0.796 192 A N -0.153 122.606 122.820 -0.102 0.000 1.970 192 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 192 A C 2.237 179.724 177.584 -0.162 0.000 1.170 192 A CA 0.644 52.620 52.037 -0.103 0.000 0.645 192 A CB -1.426 17.525 19.000 -0.082 0.000 0.816 192 A HN 0.091 nan 8.150 nan 0.000 0.447 193 L N -0.594 120.486 121.223 -0.238 0.000 2.046 193 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 193 L C 2.943 179.492 176.870 -0.535 0.000 1.077 193 L CA 1.565 56.143 54.840 -0.436 0.000 0.747 193 L CB -0.583 41.216 42.059 -0.434 0.000 0.896 193 L HN 0.460 nan 8.230 nan 0.000 0.432 194 A N -0.335 122.277 122.820 -0.346 0.000 1.902 194 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 194 A C 2.435 179.993 177.584 -0.043 0.000 1.181 194 A CA 1.679 53.575 52.037 -0.234 0.000 0.623 194 A CB -0.653 18.167 19.000 -0.301 0.000 0.818 194 A HN 0.505 nan 8.150 nan 0.000 0.443 195 A N -1.471 121.325 122.820 -0.041 0.000 1.902 195 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 195 A C 2.185 179.799 177.584 0.051 0.000 1.181 195 A CA 1.748 53.799 52.037 0.023 0.000 0.623 195 A CB -0.505 18.493 19.000 -0.003 0.000 0.818 195 A HN 0.469 nan 8.150 nan 0.000 0.443 196 Q N -0.772 119.016 119.800 -0.021 0.000 2.014 196 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 196 Q C 1.948 178.059 176.000 0.184 0.000 0.993 196 Q CA 2.030 57.853 55.803 0.033 0.000 0.850 196 Q CB -0.523 28.156 28.738 -0.099 0.000 0.916 196 Q HN 0.737 nan 8.270 nan 0.000 0.417 197 Y N 1.090 121.437 120.300 0.079 0.000 2.224 197 Y HA -0.129 4.421 4.550 -0.000 0.000 0.289 197 Y C 2.317 178.283 175.900 0.110 0.000 1.146 197 Y CA 1.051 59.202 58.100 0.086 0.000 1.182 197 Y CB -0.635 37.873 38.460 0.081 0.000 0.983 197 Y HN 0.302 nan 8.280 nan 0.000 0.524 198 E N -1.078 119.297 120.200 0.291 0.000 2.085 198 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 198 E C 1.987 178.699 176.600 0.187 0.000 0.994 198 E CA 1.513 58.048 56.400 0.224 0.000 0.801 198 E CB -0.265 29.559 29.700 0.207 0.000 0.743 198 E HN 0.562 nan 8.360 nan 0.000 0.453 199 H N 0.906 120.038 119.070 0.104 0.000 2.357 199 H HA -0.089 4.467 4.556 -0.000 0.000 0.301 199 H C 1.458 176.830 175.328 0.074 0.000 1.082 199 H CA 1.746 57.839 56.048 0.075 0.000 1.342 199 H CB 0.039 29.835 29.762 0.057 0.000 1.389 199 H HN 0.047 nan 8.280 nan 0.000 0.511 200 D N 0.295 120.686 120.400 -0.015 0.000 2.123 200 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 200 D C 2.378 178.631 176.300 -0.078 0.000 0.992 200 D CA 1.186 55.145 54.000 -0.070 0.000 0.833 200 D CB -0.231 40.608 40.800 0.064 0.000 0.954 200 D HN 0.411 nan 8.370 nan 0.000 0.455 201 L N 0.588 121.805 121.223 -0.010 0.000 2.027 201 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 201 L C 2.492 179.341 176.870 -0.036 0.000 1.074 201 L CA 0.963 55.800 54.840 -0.005 0.000 0.745 201 L CB -0.373 41.723 42.059 0.063 0.000 0.898 201 L HN 0.028 nan 8.230 nan 0.000 0.433 202 E N 0.313 120.492 120.200 -0.035 0.000 2.035 202 E HA -0.276 4.074 4.350 -0.000 0.000 0.204 202 E C 2.188 178.738 176.600 -0.084 0.000 1.025 202 E CA 2.186 58.561 56.400 -0.041 0.000 0.835 202 E CB -0.078 29.616 29.700 -0.010 0.000 0.764 202 E HN 0.190 nan 8.360 nan 0.000 0.457 203 V N 0.639 120.450 119.914 -0.172 0.000 2.688 203 V HA -0.260 3.860 4.120 -0.000 0.000 0.256 203 V C 2.114 178.138 176.094 -0.117 0.000 1.084 203 V CA 1.743 63.935 62.300 -0.179 0.000 1.103 203 V CB -0.456 31.149 31.823 -0.364 0.000 0.688 203 V HN 0.475 nan 8.190 nan 0.000 0.480 204 A N -1.316 121.442 122.820 -0.103 0.000 2.081 204 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 204 A C 1.980 179.515 177.584 -0.082 0.000 1.158 204 A CA 0.603 52.587 52.037 -0.088 0.000 0.724 204 A CB -0.053 18.893 19.000 -0.091 0.000 0.826 204 A HN 0.609 nan 8.150 nan 0.000 0.463 205 Q N -0.617 119.141 119.800 -0.070 0.000 2.282 205 Q HA 0.090 4.430 4.340 -0.000 0.000 0.206 205 Q C -0.481 175.491 176.000 -0.047 0.000 0.878 205 Q CA 0.257 56.024 55.803 -0.061 0.000 0.944 205 Q CB 0.525 29.233 28.738 -0.051 0.000 1.100 205 Q HN 0.362 nan 8.270 nan 0.000 0.509 206 T N 2.462 116.989 114.554 -0.046 0.000 2.929 206 T HA 0.236 4.586 4.350 -0.000 0.000 0.331 206 T C 0.062 174.740 174.700 -0.037 0.000 1.120 206 T CA -0.143 61.938 62.100 -0.033 0.000 0.973 206 T CB 0.962 69.815 68.868 -0.024 0.000 1.036 206 T HN 0.057 nan 8.240 nan 0.000 0.502 207 T N 0.000 114.533 114.554 -0.035 0.000 3.816 207 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 207 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 207 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 207 T HN 0.000 nan 8.240 nan 0.000 0.658