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 2opf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PEGPEIRRAA DNLEAAIKGK PLTDVWFAFP QLKTYQSQLI GQHVTHVETR DATA SEQUENCE GKALLTHFSN DLTLYSHNQL YGVWRVVDTG EEPQTTRVLR VKLQTADKTI DATA SEQUENCE LLYSASDIEM LRPEQLTTHP FLQRVGPDVL DPNLTPEVVK ERLLSPRFRN DATA SEQUENCE RQFAGLLLDQ AFLAGLGNYL RVEILWQVGL TGNHKAKDLN AAQLDALAHA DATA SEQUENCE LLEIPRFSYA TRGQVDXXXX XXALFRFKVF HRDGEPCERC GSIIEKTTLS DATA SEQUENCE SAPFYWCPGC QH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.341 177.300 0.069 0.000 1.155 1 P CA 0.000 63.169 63.100 0.116 0.000 0.800 1 P CB 0.000 31.743 31.700 0.072 0.000 0.726 2 E N 0.076 120.319 120.200 0.073 0.000 2.601 2 E HA 0.507 4.855 4.350 -0.003 0.000 0.250 2 E C 1.340 177.911 176.600 -0.049 0.000 1.099 2 E CA -0.653 55.725 56.400 -0.037 0.000 0.968 2 E CB 0.719 30.290 29.700 -0.214 0.000 1.290 2 E HN 0.375 nan 8.360 nan 0.000 0.505 3 G N 1.112 109.857 108.800 -0.091 0.000 2.556 3 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 3 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 3 G C -1.030 173.820 174.900 -0.083 0.000 1.156 3 G CA 1.083 46.126 45.100 -0.096 0.000 0.766 3 G HN 0.361 nan 8.290 nan 0.000 0.583 4 P HA -0.015 nan 4.420 nan 0.000 0.216 4 P C 1.544 178.907 177.300 0.106 0.000 1.153 4 P CA 1.438 64.564 63.100 0.044 0.000 0.848 4 P CB 0.025 31.752 31.700 0.044 0.000 0.787 5 E N -0.808 119.440 120.200 0.080 0.000 2.072 5 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 5 E C 1.976 178.609 176.600 0.055 0.000 0.985 5 E CA 0.887 57.335 56.400 0.080 0.000 0.801 5 E CB -0.973 28.787 29.700 0.100 0.000 0.750 5 E HN 0.155 nan 8.360 nan 0.000 0.452 6 I N 0.590 121.168 120.570 0.014 0.000 2.286 6 I HA -0.172 3.996 4.170 -0.003 0.000 0.248 6 I C 2.246 178.338 176.117 -0.042 0.000 1.115 6 I CA 1.048 62.334 61.300 -0.024 0.000 1.392 6 I CB -0.703 37.248 38.000 -0.082 0.000 1.065 6 I HN 0.058 nan 8.210 nan 0.000 0.418 7 R N 1.335 121.808 120.500 -0.043 0.000 2.090 7 R HA -0.065 4.273 4.340 -0.003 0.000 0.228 7 R C 2.329 178.693 176.300 0.107 0.000 1.110 7 R CA 1.243 57.308 56.100 -0.058 0.000 0.973 7 R CB -0.315 29.812 30.300 -0.288 0.000 0.869 7 R HN 0.226 nan 8.270 nan 0.000 0.440 8 R N -0.496 120.118 120.500 0.189 0.000 2.081 8 R HA -0.016 4.322 4.340 -0.003 0.000 0.235 8 R C 2.196 178.520 176.300 0.041 0.000 1.131 8 R CA 1.430 57.617 56.100 0.146 0.000 0.960 8 R CB -0.409 29.940 30.300 0.082 0.000 0.856 8 R HN 0.277 nan 8.270 nan 0.000 0.436 9 A N 1.202 124.031 122.820 0.015 0.000 1.858 9 A HA -0.140 4.178 4.320 -0.003 0.000 0.216 9 A C 2.382 179.884 177.584 -0.137 0.000 1.190 9 A CA 1.741 53.759 52.037 -0.032 0.000 0.617 9 A CB -0.852 18.151 19.000 0.005 0.000 0.827 9 A HN 0.400 nan 8.150 nan 0.000 0.443 10 A N 0.104 122.829 122.820 -0.158 0.000 1.917 10 A HA -0.244 4.075 4.320 -0.003 0.000 0.219 10 A C 1.755 179.255 177.584 -0.139 0.000 1.182 10 A CA 2.062 53.970 52.037 -0.214 0.000 0.633 10 A CB -0.701 18.196 19.000 -0.173 0.000 0.819 10 A HN 0.505 nan 8.150 nan 0.000 0.448 11 D N 0.122 120.490 120.400 -0.053 0.000 2.117 11 D HA -0.129 4.509 4.640 -0.003 0.000 0.197 11 D C 1.609 177.881 176.300 -0.046 0.000 0.987 11 D CA 1.251 55.239 54.000 -0.020 0.000 0.829 11 D CB -0.434 40.390 40.800 0.041 0.000 0.961 11 D HN 0.393 nan 8.370 nan 0.000 0.460 12 N N 0.566 119.233 118.700 -0.054 0.000 2.188 12 N HA -0.061 4.677 4.740 -0.003 0.000 0.184 12 N C 2.132 177.594 175.510 -0.080 0.000 1.018 12 N CA 0.350 53.370 53.050 -0.051 0.000 0.858 12 N CB -0.338 38.131 38.487 -0.030 0.000 0.989 12 N HN 0.265 nan 8.380 nan 0.000 0.426 13 L N 1.269 122.399 121.223 -0.154 0.000 2.017 13 L HA -0.128 4.211 4.340 -0.003 0.000 0.208 13 L C 2.147 178.931 176.870 -0.143 0.000 1.073 13 L CA 1.238 55.950 54.840 -0.213 0.000 0.745 13 L CB -0.465 41.328 42.059 -0.444 0.000 0.894 13 L HN 0.196 nan 8.230 nan 0.000 0.432 14 E N 0.360 120.486 120.200 -0.124 0.000 2.077 14 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 14 E C 2.292 178.870 176.600 -0.038 0.000 0.989 14 E CA 1.201 57.559 56.400 -0.070 0.000 0.800 14 E CB -0.165 29.507 29.700 -0.046 0.000 0.746 14 E HN 0.492 nan 8.360 nan 0.000 0.452 15 A N 1.294 124.093 122.820 -0.036 0.000 2.019 15 A HA -0.087 4.231 4.320 -0.003 0.000 0.219 15 A C 2.286 179.860 177.584 -0.016 0.000 1.164 15 A CA 1.618 53.642 52.037 -0.021 0.000 0.644 15 A CB -0.378 18.610 19.000 -0.020 0.000 0.805 15 A HN 0.291 nan 8.150 nan 0.000 0.449 16 A N 0.132 122.939 122.820 -0.022 0.000 1.855 16 A HA 0.187 4.505 4.320 -0.003 0.000 0.213 16 A C 1.885 179.470 177.584 0.000 0.000 1.195 16 A CA 1.449 53.481 52.037 -0.009 0.000 0.610 16 A CB -0.370 18.626 19.000 -0.008 0.000 0.837 16 A HN 1.055 nan 8.150 nan 0.000 0.444 17 I N -4.231 116.336 120.570 -0.004 0.000 4.338 17 I HA 0.342 4.510 4.170 -0.003 0.000 0.329 17 I C 0.375 176.513 176.117 0.035 0.000 1.378 17 I CA -0.381 60.932 61.300 0.021 0.000 1.170 17 I CB 0.121 38.145 38.000 0.039 0.000 1.206 17 I HN -0.008 nan 8.210 nan 0.000 0.432 18 K N 2.649 123.060 120.400 0.018 0.000 2.491 18 K HA 0.190 4.508 4.320 -0.003 0.000 0.279 18 K C 1.304 177.938 176.600 0.057 0.000 1.026 18 K CA 1.462 57.776 56.287 0.044 0.000 1.070 18 K CB 0.124 32.641 32.500 0.028 0.000 0.887 18 K HN 0.558 nan 8.250 nan 0.000 0.481 19 G N 3.322 112.192 108.800 0.116 0.000 2.212 19 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.266 19 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.266 19 G C -0.370 174.474 174.900 -0.094 0.000 0.978 19 G CA 0.517 45.615 45.100 -0.003 0.000 0.632 19 G HN 0.616 nan 8.290 nan 0.000 0.537 20 K N 1.284 121.699 120.400 0.024 0.000 2.172 20 K HA 0.463 4.781 4.320 -0.003 0.000 0.276 20 K C -2.612 174.040 176.600 0.087 0.000 1.013 20 K CA -1.935 54.365 56.287 0.022 0.000 0.913 20 K CB 1.327 33.847 32.500 0.032 0.000 1.055 20 K HN 0.006 nan 8.250 nan 0.000 0.461 21 P HA -0.002 nan 4.420 nan 0.000 0.267 21 P C -0.708 176.651 177.300 0.098 0.000 1.205 21 P CA 0.035 63.199 63.100 0.106 0.000 0.765 21 P CB 0.430 32.168 31.700 0.064 0.000 0.828 22 L N 2.983 124.275 121.223 0.115 0.000 2.360 22 L HA 0.124 4.462 4.340 -0.003 0.000 0.276 22 L C 1.688 178.590 176.870 0.053 0.000 1.121 22 L CA 0.217 55.108 54.840 0.084 0.000 0.845 22 L CB 0.346 42.455 42.059 0.083 0.000 1.143 22 L HN 0.489 nan 8.230 nan 0.000 0.452 23 T N -2.418 112.160 114.554 0.040 0.000 3.037 23 T HA 0.130 4.478 4.350 -0.003 0.000 0.251 23 T C 0.175 174.888 174.700 0.021 0.000 1.079 23 T CA -0.061 62.056 62.100 0.028 0.000 1.067 23 T CB 0.191 69.072 68.868 0.022 0.000 0.948 23 T HN 0.541 nan 8.240 nan 0.000 0.496 24 D N -0.533 119.878 120.400 0.018 0.000 2.706 24 D HA 0.526 5.164 4.640 -0.003 0.000 0.225 24 D C -1.884 174.414 176.300 -0.003 0.000 1.241 24 D CA -0.479 53.528 54.000 0.012 0.000 0.784 24 D CB 2.303 43.108 40.800 0.008 0.000 1.521 24 D HN 0.006 nan 8.370 nan 0.000 0.461 25 V N 2.852 122.756 119.914 -0.018 0.000 2.686 25 V HA 0.693 4.812 4.120 -0.003 0.000 0.306 25 V C -1.242 174.787 176.094 -0.107 0.000 1.065 25 V CA -0.728 61.503 62.300 -0.115 0.000 0.894 25 V CB 1.969 33.707 31.823 -0.142 0.000 1.004 25 V HN 0.682 nan 8.190 nan 0.000 0.424 26 W N 5.781 126.778 121.300 -0.506 0.000 3.129 26 W HA 0.806 5.464 4.660 -0.003 0.000 0.333 26 W C -2.189 173.936 176.519 -0.657 0.000 1.141 26 W CA -0.673 56.421 57.345 -0.418 0.000 1.224 26 W CB 1.877 31.201 29.460 -0.226 0.000 1.393 26 W HN 0.389 nan 8.180 nan 0.000 0.499 27 F N 3.912 123.384 119.950 -0.797 0.000 2.540 27 F HA 0.546 5.071 4.527 -0.003 0.000 0.317 27 F C 0.968 175.876 175.800 -1.487 0.000 1.104 27 F CA -0.493 57.004 58.000 -0.838 0.000 0.913 27 F CB 1.762 40.528 39.000 -0.390 0.000 1.170 27 F HN 0.503 nan 8.300 nan 0.000 0.450 28 A N 2.197 124.367 122.820 -1.083 0.000 1.930 28 A HA 0.063 4.381 4.320 -0.003 0.000 0.215 28 A C 0.565 178.042 177.584 -0.178 0.000 1.176 28 A CA 0.813 52.392 52.037 -0.763 0.000 0.632 28 A CB -0.466 18.362 19.000 -0.287 0.000 0.819 28 A HN 0.413 nan 8.150 nan 0.000 0.445 29 F N 0.066 119.910 119.950 -0.176 0.000 2.504 29 F HA 0.282 4.807 4.527 -0.003 0.000 0.369 29 F C -1.466 174.270 175.800 -0.107 0.000 1.082 29 F CA -2.364 55.575 58.000 -0.102 0.000 1.216 29 F CB 0.061 39.019 39.000 -0.069 0.000 1.108 29 F HN 0.032 nan 8.300 nan 0.000 0.554 30 P HA -0.206 nan 4.420 nan 0.000 0.216 30 P C 1.153 178.455 177.300 0.003 0.000 1.150 30 P CA 1.614 64.727 63.100 0.022 0.000 0.843 30 P CB 0.205 31.908 31.700 0.004 0.000 0.787 31 Q N -1.255 118.555 119.800 0.017 0.000 2.364 31 Q HA -0.013 4.326 4.340 -0.003 0.000 0.207 31 Q C 1.739 177.743 176.000 0.007 0.000 0.970 31 Q CA 0.956 56.758 55.803 -0.003 0.000 0.888 31 Q CB -0.636 28.102 28.738 -0.001 0.000 0.951 31 Q HN 0.311 nan 8.270 nan 0.000 0.469 32 L N -0.621 120.619 121.223 0.027 0.000 2.590 32 L HA 0.101 4.439 4.340 -0.003 0.000 0.227 32 L C 1.577 178.451 176.870 0.006 0.000 1.099 32 L CA -0.086 54.738 54.840 -0.026 0.000 0.872 32 L CB 0.031 41.898 42.059 -0.320 0.000 1.088 32 L HN 0.023 nan 8.230 nan 0.000 0.479 33 K N -0.040 120.358 120.400 -0.003 0.000 2.113 33 K HA -0.197 4.121 4.320 -0.003 0.000 0.208 33 K C 2.048 178.630 176.600 -0.029 0.000 1.047 33 K CA 1.720 58.012 56.287 0.008 0.000 0.928 33 K CB -0.572 31.905 32.500 -0.039 0.000 0.716 33 K HN 0.153 nan 8.250 nan 0.000 0.446 34 T N -0.045 114.399 114.554 -0.184 0.000 2.929 34 T HA -0.142 4.206 4.350 -0.003 0.000 0.271 34 T C 1.272 175.798 174.700 -0.291 0.000 1.085 34 T CA 0.975 62.902 62.100 -0.288 0.000 1.125 34 T CB -0.121 68.475 68.868 -0.453 0.000 0.874 34 T HN 0.165 nan 8.240 nan 0.000 0.494 35 Y N 1.203 121.515 120.300 0.019 0.000 2.511 35 Y HA 0.269 4.817 4.550 -0.003 0.000 0.279 35 Y C 2.475 178.448 175.900 0.122 0.000 1.157 35 Y CA -0.250 57.872 58.100 0.037 0.000 1.300 35 Y CB -0.340 38.094 38.460 -0.042 0.000 1.052 35 Y HN 0.344 nan 8.280 nan 0.000 0.529 36 Q N -0.384 119.567 119.800 0.251 0.000 1.993 36 Q HA -0.168 4.170 4.340 -0.003 0.000 0.202 36 Q C 2.294 178.338 176.000 0.073 0.000 0.984 36 Q CA 2.016 57.909 55.803 0.150 0.000 0.837 36 Q CB -0.293 28.501 28.738 0.094 0.000 0.902 36 Q HN 0.325 nan 8.270 nan 0.000 0.423 37 S N 0.814 116.545 115.700 0.051 0.000 2.383 37 S HA -0.199 4.269 4.470 -0.003 0.000 0.227 37 S C 1.864 176.482 174.600 0.030 0.000 1.026 37 S CA 1.099 59.317 58.200 0.031 0.000 0.981 37 S CB -0.180 63.030 63.200 0.018 0.000 0.818 37 S HN 0.335 nan 8.310 nan 0.000 0.472 38 Q N 0.308 120.135 119.800 0.045 0.000 2.224 38 Q HA 0.028 4.366 4.340 -0.003 0.000 0.203 38 Q C 1.607 177.614 176.000 0.012 0.000 0.970 38 Q CA 0.942 56.774 55.803 0.047 0.000 0.865 38 Q CB -0.030 28.769 28.738 0.101 0.000 0.922 38 Q HN 0.485 nan 8.270 nan 0.000 0.445 39 L N 0.038 121.250 121.223 -0.017 0.000 2.513 39 L HA 0.232 4.570 4.340 -0.003 0.000 0.222 39 L C 0.467 177.302 176.870 -0.057 0.000 1.096 39 L CA -0.377 54.392 54.840 -0.119 0.000 0.857 39 L CB 0.422 42.301 42.059 -0.301 0.000 1.026 39 L HN 0.135 nan 8.230 nan 0.000 0.469 40 I N 0.800 121.362 120.570 -0.012 0.000 2.668 40 I HA 0.021 4.190 4.170 -0.003 0.000 0.285 40 I C 1.412 177.545 176.117 0.027 0.000 1.168 40 I CA 1.018 62.324 61.300 0.011 0.000 1.424 40 I CB 0.445 38.456 38.000 0.018 0.000 1.377 40 I HN 0.355 nan 8.210 nan 0.000 0.560 41 G N 3.975 112.803 108.800 0.047 0.000 2.258 41 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.233 41 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.233 41 G C 0.387 175.348 174.900 0.103 0.000 1.006 41 G CA -0.466 44.674 45.100 0.066 0.000 0.620 41 G HN 0.516 nan 8.290 nan 0.000 0.511 42 Q N 0.846 120.697 119.800 0.086 0.000 2.189 42 Q HA 0.563 4.902 4.340 -0.003 0.000 0.193 42 Q C 0.426 176.546 176.000 0.201 0.000 1.034 42 Q CA 0.095 55.960 55.803 0.102 0.000 1.062 42 Q CB 0.865 29.613 28.738 0.017 0.000 1.118 42 Q HN 0.892 nan 8.270 nan 0.000 0.569 43 H N -3.261 115.910 119.070 0.170 0.000 3.016 43 H HA 0.463 5.017 4.556 -0.003 0.000 0.362 43 H C -0.991 174.488 175.328 0.251 0.000 1.233 43 H CA -0.922 55.237 56.048 0.185 0.000 1.124 43 H CB 0.344 30.172 29.762 0.111 0.000 1.850 43 H HN 0.215 nan 8.280 nan 0.000 0.549 44 V N 2.484 122.566 119.914 0.279 0.000 2.508 44 V HA -0.001 4.117 4.120 -0.003 0.000 0.281 44 V C 1.693 177.865 176.094 0.129 0.000 1.041 44 V CA 0.777 63.117 62.300 0.068 0.000 1.016 44 V CB 1.054 32.859 31.823 -0.031 0.000 0.984 44 V HN 1.039 nan 8.190 nan 0.000 0.478 45 T N 1.174 115.765 114.554 0.063 0.000 2.976 45 T HA 0.078 4.426 4.350 -0.003 0.000 0.257 45 T C 0.486 175.340 174.700 0.256 0.000 1.051 45 T CA 0.896 63.116 62.100 0.201 0.000 1.141 45 T CB 0.013 69.010 68.868 0.215 0.000 0.881 45 T HN 0.902 nan 8.240 nan 0.000 0.461 46 H N -1.561 117.506 119.070 -0.004 0.000 3.005 46 H HA 0.500 5.054 4.556 -0.003 0.000 0.311 46 H C -2.336 172.963 175.328 -0.047 0.000 1.366 46 H CA -1.070 54.969 56.048 -0.015 0.000 1.210 46 H CB 1.052 30.818 29.762 0.005 0.000 1.894 46 H HN 0.036 nan 8.280 nan 0.000 0.520 47 V N 2.071 121.939 119.914 -0.077 0.000 2.313 47 V HA 0.201 4.319 4.120 -0.003 0.000 0.278 47 V C 0.474 176.508 176.094 -0.099 0.000 1.017 47 V CA -0.441 61.732 62.300 -0.213 0.000 0.823 47 V CB 0.969 32.642 31.823 -0.249 0.000 1.010 47 V HN 0.769 nan 8.190 nan 0.000 0.443 48 E N 3.868 124.003 120.200 -0.109 0.000 2.277 48 E HA 0.646 4.994 4.350 -0.003 0.000 0.274 48 E C -0.424 176.125 176.600 -0.085 0.000 1.022 48 E CA -0.420 55.984 56.400 0.008 0.000 0.853 48 E CB 1.641 31.441 29.700 0.167 0.000 1.086 48 E HN 0.739 nan 8.360 nan 0.000 0.397 49 T N 1.460 115.977 114.554 -0.062 0.000 2.893 49 T HA 0.590 4.938 4.350 -0.003 0.000 0.291 49 T C -0.334 174.338 174.700 -0.047 0.000 1.028 49 T CA -1.084 60.962 62.100 -0.090 0.000 0.995 49 T CB 1.339 70.135 68.868 -0.120 0.000 1.051 49 T HN 0.483 nan 8.240 nan 0.000 0.470 50 R N 1.577 122.065 120.500 -0.020 0.000 2.576 50 R HA 0.551 4.889 4.340 -0.003 0.000 0.283 50 R C 0.894 177.233 176.300 0.066 0.000 1.493 50 R CA -0.236 55.881 56.100 0.027 0.000 1.170 50 R CB 1.011 31.363 30.300 0.086 0.000 1.189 50 R HN 1.266 nan 8.270 nan 0.000 0.542 51 G N 2.494 111.292 108.800 -0.002 0.000 2.536 51 G HA2 -0.408 3.550 3.960 -0.003 0.000 0.280 51 G HA3 -0.408 3.550 3.960 -0.003 0.000 0.280 51 G C 0.413 175.290 174.900 -0.037 0.000 1.152 51 G CA 0.184 45.291 45.100 0.012 0.000 0.970 51 G HN 0.518 nan 8.290 nan 0.000 0.549 52 K N 1.510 121.887 120.400 -0.039 0.000 2.404 52 K HA 0.570 4.888 4.320 -0.003 0.000 0.194 52 K C 1.025 177.294 176.600 -0.551 0.000 1.023 52 K CA 0.565 56.690 56.287 -0.270 0.000 1.094 52 K CB 0.528 32.858 32.500 -0.283 0.000 0.841 52 K HN 0.776 nan 8.250 nan 0.000 0.523 53 A N 1.501 124.131 122.820 -0.317 0.000 2.331 53 A HA 0.424 4.742 4.320 -0.003 0.000 0.283 53 A C -0.817 176.574 177.584 -0.320 0.000 1.142 53 A CA -0.472 51.319 52.037 -0.411 0.000 0.812 53 A CB 0.320 19.296 19.000 -0.040 0.000 1.074 53 A HN 0.296 nan 8.150 nan 0.000 0.497 54 L N 2.689 123.668 121.223 -0.407 0.000 2.341 54 L HA 0.659 4.997 4.340 -0.003 0.000 0.278 54 L C -1.614 175.064 176.870 -0.320 0.000 1.005 54 L CA -0.725 53.945 54.840 -0.283 0.000 0.818 54 L CB 1.511 43.460 42.059 -0.183 0.000 1.259 54 L HN 0.589 nan 8.230 nan 0.000 0.418 55 L N 4.320 125.358 121.223 -0.308 0.000 2.342 55 L HA 0.456 4.795 4.340 -0.003 0.000 0.276 55 L C -0.185 176.318 176.870 -0.612 0.000 0.997 55 L CA -0.030 54.557 54.840 -0.422 0.000 0.838 55 L CB 1.797 43.605 42.059 -0.420 0.000 1.224 55 L HN 0.479 nan 8.230 nan 0.000 0.416 56 T N 2.599 116.809 114.554 -0.573 0.000 2.762 56 T HA 0.335 4.683 4.350 -0.003 0.000 0.303 56 T C -0.098 174.026 174.700 -0.960 0.000 0.977 56 T CA -0.416 61.276 62.100 -0.681 0.000 0.961 56 T CB -0.276 68.279 68.868 -0.522 0.000 0.944 56 T HN 0.244 nan 8.240 nan 0.000 0.481 57 H N 2.853 121.495 119.070 -0.713 0.000 2.548 57 H HA 0.340 4.894 4.556 -0.003 0.000 0.331 57 H C -0.313 174.634 175.328 -0.634 0.000 1.093 57 H CA -0.261 55.422 56.048 -0.610 0.000 1.367 57 H CB 0.552 29.946 29.762 -0.614 0.000 1.455 57 H HN 0.415 nan 8.280 nan 0.000 0.519 58 F N -0.213 119.744 119.950 0.012 0.000 2.483 58 F HA 0.087 4.613 4.527 -0.003 0.000 0.329 58 F C 1.741 177.485 175.800 -0.093 0.000 1.064 58 F CA -0.847 57.124 58.000 -0.048 0.000 0.986 58 F CB 1.193 40.176 39.000 -0.029 0.000 1.218 58 F HN 0.458 nan 8.300 nan 0.000 0.484 59 S N -0.384 115.293 115.700 -0.038 0.000 2.547 59 S HA -0.158 4.310 4.470 -0.003 0.000 0.235 59 S C 0.698 175.285 174.600 -0.023 0.000 0.980 59 S CA 0.967 59.061 58.200 -0.177 0.000 0.941 59 S CB -0.882 61.963 63.200 -0.591 0.000 0.763 59 S HN 0.702 nan 8.310 nan 0.000 0.532 60 N N 0.490 119.220 118.700 0.050 0.000 2.328 60 N HA 0.136 4.875 4.740 -0.003 0.000 0.247 60 N C -0.523 175.033 175.510 0.077 0.000 1.165 60 N CA 0.080 53.163 53.050 0.055 0.000 0.873 60 N CB -0.359 38.155 38.487 0.046 0.000 1.125 60 N HN 0.106 nan 8.380 nan 0.000 0.513 61 D N -0.545 119.909 120.400 0.091 0.000 3.028 61 D HA -0.166 4.472 4.640 -0.003 0.000 0.207 61 D C -0.396 175.978 176.300 0.123 0.000 1.100 61 D CA 0.585 54.641 54.000 0.093 0.000 0.995 61 D CB -1.161 39.677 40.800 0.063 0.000 1.108 61 D HN 0.401 nan 8.370 nan 0.000 0.421 62 L N 0.311 121.633 121.223 0.165 0.000 2.421 62 L HA 0.423 4.761 4.340 -0.003 0.000 0.263 62 L C 0.745 177.765 176.870 0.251 0.000 1.122 62 L CA 0.277 55.212 54.840 0.159 0.000 0.804 62 L CB 1.390 43.505 42.059 0.093 0.000 1.150 62 L HN -0.185 nan 8.230 nan 0.000 0.457 63 T N 2.594 117.233 114.554 0.141 0.000 2.928 63 T HA 0.346 4.695 4.350 -0.003 0.000 0.296 63 T C -0.853 173.852 174.700 0.009 0.000 1.000 63 T CA -0.438 61.665 62.100 0.005 0.000 0.989 63 T CB 1.697 70.543 68.868 -0.035 0.000 1.005 63 T HN 0.209 nan 8.240 nan 0.000 0.442 64 L N 4.613 125.837 121.223 0.003 0.000 2.260 64 L HA 0.529 4.867 4.340 -0.003 0.000 0.289 64 L C -0.944 175.941 176.870 0.025 0.000 1.057 64 L CA -0.574 54.320 54.840 0.089 0.000 0.811 64 L CB 0.053 42.272 42.059 0.268 0.000 1.184 64 L HN 0.694 nan 8.230 nan 0.000 0.429 65 Y N 5.130 125.400 120.300 -0.050 0.000 2.326 65 Y HA 0.645 5.193 4.550 -0.003 0.000 0.337 65 Y C -0.291 175.616 175.900 0.012 0.000 1.023 65 Y CA -0.283 57.779 58.100 -0.065 0.000 1.143 65 Y CB 1.099 39.500 38.460 -0.098 0.000 1.183 65 Y HN 0.740 nan 8.280 nan 0.000 0.485 66 S N 5.741 121.188 115.700 -0.421 0.000 2.541 66 S HA 0.417 4.885 4.470 -0.003 0.000 0.280 66 S C -1.831 172.531 174.600 -0.396 0.000 1.112 66 S CA -0.822 57.255 58.200 -0.206 0.000 0.925 66 S CB 1.681 64.911 63.200 0.050 0.000 1.067 66 S HN 0.853 nan 8.310 nan 0.000 0.479 67 H N 1.622 120.516 119.070 -0.292 0.000 2.744 67 H HA 0.449 5.003 4.556 -0.003 0.000 0.339 67 H C -0.058 175.167 175.328 -0.171 0.000 1.004 67 H CA -0.572 55.305 56.048 -0.286 0.000 1.257 67 H CB 1.392 30.969 29.762 -0.308 0.000 1.552 67 H HN 0.905 nan 8.280 nan 0.000 0.522 68 N N 3.467 122.150 118.700 -0.028 0.000 2.494 68 N HA -0.088 4.650 4.740 -0.003 0.000 0.182 68 N C 0.530 175.934 175.510 -0.176 0.000 1.076 68 N CA 0.205 53.215 53.050 -0.066 0.000 0.908 68 N CB 0.461 38.916 38.487 -0.053 0.000 0.967 68 N HN 0.661 nan 8.380 nan 0.000 0.449 69 Q N -0.395 119.471 119.800 0.110 0.000 2.049 69 Q HA -0.295 4.043 4.340 -0.003 0.000 0.409 69 Q C 0.827 176.707 176.000 -0.200 0.000 0.726 69 Q CA 1.593 57.339 55.803 -0.095 0.000 0.896 69 Q CB -1.073 27.444 28.738 -0.368 0.000 3.134 69 Q HN 0.281 nan 8.270 nan 0.000 0.836 70 L N -0.106 120.877 121.223 -0.400 0.000 2.585 70 L HA 0.060 4.398 4.340 -0.003 0.000 0.226 70 L C 1.315 178.150 176.870 -0.058 0.000 1.113 70 L CA 0.427 55.188 54.840 -0.131 0.000 0.876 70 L CB 0.184 42.282 42.059 0.066 0.000 1.072 70 L HN 0.544 nan 8.230 nan 0.000 0.468 71 Y N -3.118 117.234 120.300 0.087 0.000 2.515 71 Y HA 0.485 5.033 4.550 -0.003 0.000 0.267 71 Y C 1.030 176.965 175.900 0.059 0.000 1.058 71 Y CA -0.848 57.295 58.100 0.071 0.000 1.231 71 Y CB -0.903 37.595 38.460 0.064 0.000 1.350 71 Y HN -0.146 nan 8.280 nan 0.000 0.554 72 G N 1.549 110.377 108.800 0.048 0.000 2.527 72 G HA2 0.495 4.453 3.960 -0.003 0.000 0.248 72 G HA3 0.495 4.453 3.960 -0.003 0.000 0.248 72 G C -1.060 173.870 174.900 0.049 0.000 1.231 72 G CA -0.040 45.107 45.100 0.077 0.000 0.838 72 G HN 0.121 nan 8.290 nan 0.000 0.570 73 V N 0.845 120.777 119.914 0.029 0.000 2.891 73 V HA 0.389 4.507 4.120 -0.003 0.000 0.304 73 V C -1.181 174.955 176.094 0.071 0.000 1.171 73 V CA -0.973 61.377 62.300 0.082 0.000 0.943 73 V CB 1.687 33.571 31.823 0.100 0.000 1.037 73 V HN 0.852 nan 8.190 nan 0.000 0.427 74 W N 2.389 123.750 121.300 0.101 0.000 2.448 74 W HA 0.837 5.495 4.660 -0.003 0.000 0.339 74 W C 0.337 176.927 176.519 0.117 0.000 1.124 74 W CA -0.318 57.090 57.345 0.104 0.000 1.262 74 W CB 1.344 30.830 29.460 0.043 0.000 1.251 74 W HN 0.477 nan 8.180 nan 0.000 0.597 75 R N 1.215 121.974 120.500 0.432 0.000 2.564 75 R HA 0.592 4.930 4.340 -0.003 0.000 0.284 75 R C -1.960 174.486 176.300 0.243 0.000 1.031 75 R CA -0.615 55.657 56.100 0.286 0.000 0.904 75 R CB 1.647 32.119 30.300 0.286 0.000 1.199 75 R HN 0.350 nan 8.270 nan 0.000 0.443 76 V N 5.629 125.637 119.914 0.156 0.000 2.370 76 V HA 0.495 4.613 4.120 -0.003 0.000 0.279 76 V C -0.008 176.136 176.094 0.084 0.000 1.029 76 V CA -0.458 61.908 62.300 0.109 0.000 0.870 76 V CB 1.258 33.120 31.823 0.064 0.000 0.984 76 V HN 0.600 nan 8.190 nan 0.000 0.451 77 V N 1.172 121.132 119.914 0.076 0.000 3.141 77 V HA 0.698 4.816 4.120 -0.003 0.000 0.312 77 V C -0.715 175.402 176.094 0.038 0.000 1.157 77 V CA -1.038 61.295 62.300 0.055 0.000 1.041 77 V CB 2.383 34.243 31.823 0.060 0.000 1.071 77 V HN 0.635 nan 8.190 nan 0.000 0.441 78 D N 1.547 121.962 120.400 0.026 0.000 2.350 78 D HA 0.266 4.904 4.640 -0.003 0.000 0.249 78 D C 0.258 176.567 176.300 0.014 0.000 1.119 78 D CA 0.223 54.233 54.000 0.017 0.000 0.886 78 D CB 1.495 42.301 40.800 0.011 0.000 1.195 78 D HN 0.781 nan 8.370 nan 0.000 0.437 79 T N 1.146 115.708 114.554 0.012 0.000 2.905 79 T HA 0.302 4.651 4.350 -0.003 0.000 0.299 79 T C 1.410 176.109 174.700 -0.002 0.000 1.024 79 T CA 1.021 63.124 62.100 0.006 0.000 1.151 79 T CB 0.624 69.495 68.868 0.006 0.000 0.987 79 T HN 0.670 nan 8.240 nan 0.000 0.535 80 G N 2.965 111.759 108.800 -0.011 0.000 2.279 80 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.223 80 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.223 80 G C -0.009 174.880 174.900 -0.019 0.000 1.015 80 G CA -0.482 44.607 45.100 -0.019 0.000 0.621 80 G HN 0.634 nan 8.290 nan 0.000 0.506 81 E N 1.345 121.540 120.200 -0.008 0.000 2.338 81 E HA 0.473 4.821 4.350 -0.003 0.000 0.272 81 E C -0.133 176.468 176.600 0.001 0.000 1.029 81 E CA -0.056 56.343 56.400 -0.002 0.000 0.872 81 E CB 1.471 31.175 29.700 0.007 0.000 1.015 81 E HN 0.587 nan 8.360 nan 0.000 0.417 82 E N 1.858 122.058 120.200 -0.000 0.000 2.145 82 E HA 0.382 4.730 4.350 -0.003 0.000 0.262 82 E C -2.035 174.581 176.600 0.027 0.000 0.883 82 E CA -1.632 54.774 56.400 0.010 0.000 0.748 82 E CB 1.444 31.134 29.700 -0.017 0.000 1.140 82 E HN 0.461 nan 8.360 nan 0.000 0.417 83 P HA -0.059 nan 4.420 nan 0.000 0.267 83 P C -0.527 176.770 177.300 -0.004 0.000 1.200 83 P CA 0.108 63.225 63.100 0.029 0.000 0.772 83 P CB 0.494 32.212 31.700 0.030 0.000 0.855 84 Q N 1.467 121.249 119.800 -0.030 0.000 2.423 84 Q HA 0.463 4.801 4.340 -0.003 0.000 0.235 84 Q C -0.145 175.812 176.000 -0.071 0.000 1.100 84 Q CA 0.164 55.945 55.803 -0.037 0.000 0.908 84 Q CB -0.042 28.678 28.738 -0.030 0.000 1.312 84 Q HN 0.586 nan 8.270 nan 0.000 0.497 85 T N 0.844 115.350 114.554 -0.079 0.000 2.840 85 T HA 0.262 4.610 4.350 -0.003 0.000 0.317 85 T C 0.425 175.083 174.700 -0.070 0.000 1.401 85 T CA -0.021 62.005 62.100 -0.122 0.000 1.028 85 T CB 1.513 70.206 68.868 -0.293 0.000 1.317 85 T HN 0.541 nan 8.240 nan 0.000 0.495 86 T N 0.335 114.853 114.554 -0.061 0.000 3.086 86 T HA 0.355 4.703 4.350 -0.003 0.000 0.250 86 T C 0.830 175.531 174.700 0.001 0.000 1.074 86 T CA -0.235 61.854 62.100 -0.019 0.000 0.988 86 T CB -0.111 68.747 68.868 -0.015 0.000 0.988 86 T HN 0.492 nan 8.240 nan 0.000 0.530 87 R N 0.914 121.394 120.500 -0.033 0.000 2.694 87 R HA 0.399 4.738 4.340 -0.003 0.000 0.268 87 R C -0.261 176.158 176.300 0.199 0.000 1.061 87 R CA -0.341 55.781 56.100 0.036 0.000 1.133 87 R CB 0.654 30.906 30.300 -0.081 0.000 1.020 87 R HN 0.168 nan 8.270 nan 0.000 0.475 88 V N 5.026 125.063 119.914 0.205 0.000 2.455 88 V HA 0.120 4.238 4.120 -0.003 0.000 0.273 88 V C -0.431 175.790 176.094 0.212 0.000 1.045 88 V CA -0.512 61.904 62.300 0.193 0.000 0.976 88 V CB 0.977 32.876 31.823 0.127 0.000 0.993 88 V HN 0.448 nan 8.190 nan 0.000 0.475 89 L N 8.539 129.827 121.223 0.107 0.000 2.367 89 L HA 0.468 4.806 4.340 -0.003 0.000 0.275 89 L C 1.105 177.988 176.870 0.022 0.000 1.129 89 L CA 0.697 55.418 54.840 -0.199 0.000 0.839 89 L CB 0.756 42.636 42.059 -0.298 0.000 1.133 89 L HN 0.662 nan 8.230 nan 0.000 0.453 90 R N 3.265 123.689 120.500 -0.126 0.000 2.342 90 R HA 0.396 4.735 4.340 -0.003 0.000 0.204 90 R C -0.917 175.294 176.300 -0.148 0.000 0.882 90 R CA 0.269 56.260 56.100 -0.182 0.000 1.041 90 R CB 0.675 30.779 30.300 -0.327 0.000 1.188 90 R HN 0.468 nan 8.270 nan 0.000 0.598 91 V N 1.342 121.191 119.914 -0.109 0.000 2.851 91 V HA 0.363 4.481 4.120 -0.003 0.000 0.307 91 V C -0.771 175.305 176.094 -0.030 0.000 1.129 91 V CA -1.141 61.129 62.300 -0.051 0.000 0.932 91 V CB 3.170 34.970 31.823 -0.038 0.000 1.024 91 V HN -0.095 nan 8.190 nan 0.000 0.426 92 K N 4.438 124.843 120.400 0.008 0.000 2.507 92 K HA 0.638 4.956 4.320 -0.003 0.000 0.252 92 K C -2.003 174.588 176.600 -0.016 0.000 0.943 92 K CA -0.550 55.743 56.287 0.009 0.000 0.808 92 K CB 1.758 34.254 32.500 -0.007 0.000 1.142 92 K HN 0.696 nan 8.250 nan 0.000 0.426 93 L N 4.466 125.732 121.223 0.072 0.000 2.318 93 L HA 0.370 4.708 4.340 -0.003 0.000 0.277 93 L C -0.218 176.699 176.870 0.078 0.000 1.008 93 L CA -0.556 54.337 54.840 0.088 0.000 0.846 93 L CB 1.782 43.960 42.059 0.198 0.000 1.220 93 L HN 0.554 nan 8.230 nan 0.000 0.423 94 Q N 2.697 122.524 119.800 0.046 0.000 2.282 94 Q HA 0.607 4.945 4.340 -0.003 0.000 0.260 94 Q C -0.614 175.413 176.000 0.044 0.000 0.964 94 Q CA -0.504 55.322 55.803 0.037 0.000 0.880 94 Q CB 2.225 30.971 28.738 0.012 0.000 1.286 94 Q HN 0.680 nan 8.270 nan 0.000 0.445 95 T N -0.638 113.941 114.554 0.041 0.000 2.883 95 T HA 0.646 4.994 4.350 -0.003 0.000 0.284 95 T C 0.978 175.693 174.700 0.026 0.000 1.041 95 T CA -0.130 61.995 62.100 0.041 0.000 1.007 95 T CB 1.000 69.896 68.868 0.046 0.000 1.220 95 T HN 0.604 nan 8.240 nan 0.000 0.552 96 A N 0.364 123.198 122.820 0.023 0.000 1.884 96 A HA -0.143 4.175 4.320 -0.003 0.000 0.219 96 A C 2.011 179.602 177.584 0.012 0.000 1.197 96 A CA 2.409 54.454 52.037 0.015 0.000 0.637 96 A CB -1.134 17.873 19.000 0.012 0.000 0.827 96 A HN 0.983 nan 8.150 nan 0.000 0.450 97 D N -1.705 118.703 120.400 0.013 0.000 2.490 97 D HA 0.026 4.664 4.640 -0.003 0.000 0.244 97 D C 0.074 176.383 176.300 0.014 0.000 0.979 97 D CA 0.580 54.587 54.000 0.011 0.000 0.924 97 D CB 0.175 40.980 40.800 0.008 0.000 1.075 97 D HN 0.122 nan 8.370 nan 0.000 0.488 98 K N 0.406 120.818 120.400 0.019 0.000 2.208 98 K HA 0.482 4.800 4.320 -0.003 0.000 0.247 98 K C -0.641 175.979 176.600 0.034 0.000 0.953 98 K CA -0.452 55.850 56.287 0.025 0.000 0.837 98 K CB 1.961 34.475 32.500 0.023 0.000 1.131 98 K HN -0.082 nan 8.250 nan 0.000 0.431 99 T N 1.884 116.463 114.554 0.042 0.000 2.893 99 T HA 0.571 4.919 4.350 -0.003 0.000 0.293 99 T C -0.150 174.602 174.700 0.087 0.000 1.027 99 T CA -0.749 61.384 62.100 0.055 0.000 0.988 99 T CB 1.026 69.915 68.868 0.035 0.000 1.043 99 T HN 0.549 nan 8.240 nan 0.000 0.461 100 I N 0.891 121.537 120.570 0.127 0.000 2.493 100 I HA 0.771 4.939 4.170 -0.003 0.000 0.298 100 I C -1.346 174.943 176.117 0.285 0.000 0.998 100 I CA -1.177 60.258 61.300 0.224 0.000 1.137 100 I CB 1.352 39.473 38.000 0.202 0.000 1.310 100 I HN 0.419 nan 8.210 nan 0.000 0.445 101 L N 6.059 127.459 121.223 0.295 0.000 2.385 101 L HA 0.545 4.883 4.340 -0.003 0.000 0.273 101 L C -0.980 175.806 176.870 -0.140 0.000 0.990 101 L CA -0.818 54.038 54.840 0.028 0.000 0.821 101 L CB 2.143 44.158 42.059 -0.072 0.000 1.279 101 L HN 0.538 nan 8.230 nan 0.000 0.412 102 L N 3.347 124.205 121.223 -0.609 0.000 2.298 102 L HA 0.531 4.870 4.340 -0.003 0.000 0.284 102 L C -1.250 175.267 176.870 -0.589 0.000 1.013 102 L CA 0.000 54.239 54.840 -1.002 0.000 0.824 102 L CB 0.701 41.825 42.059 -1.558 0.000 1.221 102 L HN 0.281 nan 8.230 nan 0.000 0.418 103 Y N 3.645 123.768 120.300 -0.295 0.000 2.457 103 Y HA 0.500 5.048 4.550 -0.003 0.000 0.333 103 Y C 1.572 177.428 175.900 -0.073 0.000 1.119 103 Y CA 0.392 58.415 58.100 -0.128 0.000 1.143 103 Y CB 2.018 40.442 38.460 -0.060 0.000 1.230 103 Y HN 0.830 nan 8.280 nan 0.000 0.469 104 S N -0.755 115.046 115.700 0.169 0.000 1.998 104 S HA -0.333 4.135 4.470 -0.003 0.000 0.225 104 S C 0.679 175.438 174.600 0.264 0.000 1.062 104 S CA 0.855 59.166 58.200 0.186 0.000 1.630 104 S CB -1.740 61.602 63.200 0.236 0.000 2.147 104 S HN 1.081 nan 8.310 nan 0.000 0.569 105 A N 1.436 124.367 122.820 0.186 0.000 2.587 105 A HA 0.436 4.755 4.320 -0.003 0.000 0.233 105 A C 1.272 179.020 177.584 0.274 0.000 1.049 105 A CA 0.779 52.941 52.037 0.208 0.000 0.754 105 A CB 0.099 19.097 19.000 -0.003 0.000 0.977 105 A HN 1.322 nan 8.150 nan 0.000 0.509 106 S N 0.189 116.127 115.700 0.397 0.000 2.524 106 S HA 0.089 4.557 4.470 -0.003 0.000 0.222 106 S C 0.317 175.143 174.600 0.377 0.000 1.040 106 S CA 0.524 58.978 58.200 0.424 0.000 0.915 106 S CB 0.075 63.492 63.200 0.362 0.000 0.831 106 S HN 0.709 nan 8.310 nan 0.000 0.492 107 D N 1.792 122.356 120.400 0.273 0.000 2.468 107 D HA 0.455 5.093 4.640 -0.003 0.000 0.218 107 D C -0.988 175.486 176.300 0.290 0.000 1.155 107 D CA -0.282 53.872 54.000 0.256 0.000 0.924 107 D CB -0.146 40.770 40.800 0.195 0.000 1.029 107 D HN 0.410 nan 8.370 nan 0.000 0.515 108 I N 1.784 122.563 120.570 0.348 0.000 2.534 108 I HA 0.518 4.687 4.170 -0.003 0.000 0.288 108 I C 0.113 176.396 176.117 0.276 0.000 1.077 108 I CA -0.632 60.835 61.300 0.279 0.000 1.051 108 I CB 2.036 40.124 38.000 0.146 0.000 1.234 108 I HN 0.233 nan 8.210 nan 0.000 0.425 109 E N 5.200 125.543 120.200 0.238 0.000 2.356 109 E HA 0.707 5.055 4.350 -0.003 0.000 0.275 109 E C -1.460 175.167 176.600 0.045 0.000 0.904 109 E CA -0.928 55.553 56.400 0.135 0.000 0.757 109 E CB 2.507 32.289 29.700 0.136 0.000 1.232 109 E HN 0.558 nan 8.360 nan 0.000 0.442 110 M N 2.338 121.886 119.600 -0.087 0.000 2.108 110 M HA 0.587 5.065 4.480 -0.003 0.000 0.354 110 M C -1.443 174.778 176.300 -0.132 0.000 1.229 110 M CA -0.977 54.174 55.300 -0.249 0.000 1.081 110 M CB 0.070 32.200 32.600 -0.783 0.000 1.606 110 M HN 0.577 nan 8.290 nan 0.000 0.467 111 L N 5.056 126.244 121.223 -0.058 0.000 2.334 111 L HA 0.629 4.967 4.340 -0.003 0.000 0.276 111 L C 0.034 176.911 176.870 0.012 0.000 1.014 111 L CA -0.895 53.948 54.840 0.005 0.000 0.815 111 L CB 1.858 43.951 42.059 0.057 0.000 1.268 111 L HN 0.661 nan 8.230 nan 0.000 0.428 112 R N 1.929 122.447 120.500 0.031 0.000 2.596 112 R HA 0.322 4.660 4.340 -0.003 0.000 0.267 112 R C -1.656 174.678 176.300 0.057 0.000 1.026 112 R CA -1.585 54.542 56.100 0.044 0.000 1.087 112 R CB 0.886 31.214 30.300 0.047 0.000 1.132 112 R HN 0.284 nan 8.270 nan 0.000 0.531 113 P HA -0.285 nan 4.420 nan 0.000 0.217 113 P C 1.200 178.531 177.300 0.052 0.000 1.158 113 P CA 2.210 65.344 63.100 0.058 0.000 0.887 113 P CB 0.174 31.902 31.700 0.046 0.000 0.792 114 E N -0.073 120.152 120.200 0.043 0.000 2.153 114 E HA -0.271 4.077 4.350 -0.003 0.000 0.194 114 E C 1.913 178.537 176.600 0.041 0.000 0.988 114 E CA 1.526 57.948 56.400 0.037 0.000 0.811 114 E CB -1.537 28.180 29.700 0.029 0.000 0.746 114 E HN 0.492 nan 8.360 nan 0.000 0.466 115 Q N -0.956 118.872 119.800 0.048 0.000 2.311 115 Q HA 0.118 4.456 4.340 -0.003 0.000 0.203 115 Q C 2.248 178.304 176.000 0.093 0.000 0.954 115 Q CA 0.531 56.368 55.803 0.055 0.000 0.885 115 Q CB 0.089 28.858 28.738 0.051 0.000 0.963 115 Q HN 0.415 nan 8.270 nan 0.000 0.471 116 L N 0.997 122.275 121.223 0.092 0.000 2.005 116 L HA -0.130 4.209 4.340 -0.003 0.000 0.207 116 L C 2.343 179.276 176.870 0.106 0.000 1.072 116 L CA 2.541 57.447 54.840 0.109 0.000 0.744 116 L CB -1.280 40.846 42.059 0.113 0.000 0.895 116 L HN 0.341 nan 8.230 nan 0.000 0.433 117 T N -3.871 110.729 114.554 0.078 0.000 2.929 117 T HA -0.117 4.231 4.350 -0.003 0.000 0.271 117 T C 1.294 176.030 174.700 0.061 0.000 1.085 117 T CA 1.434 63.571 62.100 0.062 0.000 1.125 117 T CB -0.783 68.110 68.868 0.042 0.000 0.874 117 T HN 0.517 nan 8.240 nan 0.000 0.494 118 T N -1.544 113.049 114.554 0.066 0.000 3.200 118 T HA 0.204 4.552 4.350 -0.003 0.000 0.284 118 T C 0.240 174.974 174.700 0.056 0.000 1.009 118 T CA -0.736 61.394 62.100 0.049 0.000 0.907 118 T CB -0.463 68.417 68.868 0.021 0.000 1.120 118 T HN 0.519 nan 8.240 nan 0.000 0.534 119 H N 2.863 121.930 119.070 -0.005 0.000 2.964 119 H HA 0.130 4.684 4.556 -0.003 0.000 0.328 119 H C -1.851 173.477 175.328 0.000 0.000 1.030 119 H CA -1.188 54.841 56.048 -0.032 0.000 1.445 119 H CB 1.530 31.251 29.762 -0.069 0.000 1.449 119 H HN -0.016 nan 8.280 nan 0.000 0.581 120 P HA -0.220 nan 4.420 nan 0.000 0.216 120 P C 1.370 178.774 177.300 0.174 0.000 1.157 120 P CA 1.434 64.514 63.100 -0.033 0.000 0.880 120 P CB -0.115 31.500 31.700 -0.141 0.000 0.791 121 F N -0.213 119.899 119.950 0.270 0.000 2.118 121 F HA -0.046 4.480 4.527 -0.003 0.000 0.293 121 F C 2.001 177.942 175.800 0.236 0.000 1.102 121 F CA 1.224 59.392 58.000 0.280 0.000 1.247 121 F CB -0.888 38.334 39.000 0.370 0.000 1.017 121 F HN -0.303 nan 8.300 nan 0.000 0.475 122 L N 0.121 121.565 121.223 0.368 0.000 2.261 122 L HA -0.230 4.108 4.340 -0.003 0.000 0.216 122 L C 2.392 179.284 176.870 0.036 0.000 1.114 122 L CA 1.545 56.472 54.840 0.144 0.000 0.777 122 L CB -0.764 41.397 42.059 0.170 0.000 0.910 122 L HN 0.362 nan 8.230 nan 0.000 0.440 123 Q N 0.632 120.470 119.800 0.064 0.000 2.269 123 Q HA -0.116 4.223 4.340 -0.003 0.000 0.201 123 Q C 2.249 178.237 176.000 -0.021 0.000 0.946 123 Q CA 0.642 56.459 55.803 0.024 0.000 0.877 123 Q CB 0.288 29.052 28.738 0.042 0.000 0.963 123 Q HN 0.549 nan 8.270 nan 0.000 0.472 124 R N -0.278 120.184 120.500 -0.063 0.000 2.265 124 R HA 0.131 4.469 4.340 -0.003 0.000 0.194 124 R C 0.665 176.891 176.300 -0.124 0.000 0.931 124 R CA 0.395 56.453 56.100 -0.069 0.000 1.032 124 R CB -0.361 29.916 30.300 -0.039 0.000 0.980 124 R HN 0.057 nan 8.270 nan 0.000 0.497 125 V N -0.009 119.742 119.914 -0.270 0.000 2.843 125 V HA 0.495 4.613 4.120 -0.003 0.000 0.305 125 V C 0.694 176.711 176.094 -0.129 0.000 1.065 125 V CA -0.254 61.876 62.300 -0.284 0.000 1.116 125 V CB 1.025 32.571 31.823 -0.462 0.000 0.968 125 V HN 0.223 nan 8.190 nan 0.000 0.487 126 G N 3.010 111.751 108.800 -0.099 0.000 2.532 126 G HA2 0.617 4.576 3.960 -0.003 0.000 0.291 126 G HA3 0.617 4.576 3.960 -0.003 0.000 0.291 126 G C -2.413 172.415 174.900 -0.119 0.000 1.349 126 G CA -1.354 43.698 45.100 -0.081 0.000 1.038 126 G HN 0.856 nan 8.290 nan 0.000 0.518 127 P HA 0.055 nan 4.420 nan 0.000 0.267 127 P C -0.833 176.372 177.300 -0.159 0.000 1.200 127 P CA -0.041 62.977 63.100 -0.137 0.000 0.772 127 P CB 0.881 32.493 31.700 -0.147 0.000 0.855 128 D N 1.320 121.644 120.400 -0.126 0.000 2.277 128 D HA 0.038 4.676 4.640 -0.003 0.000 0.249 128 D C 1.428 177.644 176.300 -0.140 0.000 1.134 128 D CA -0.399 53.527 54.000 -0.124 0.000 0.863 128 D CB 1.365 42.104 40.800 -0.103 0.000 1.143 128 D HN 0.109 nan 8.370 nan 0.000 0.458 129 V N 2.757 122.583 119.914 -0.146 0.000 2.720 129 V HA -0.132 3.986 4.120 -0.003 0.000 0.256 129 V C 1.862 177.881 176.094 -0.124 0.000 1.082 129 V CA 1.079 63.297 62.300 -0.138 0.000 1.101 129 V CB -0.669 31.081 31.823 -0.123 0.000 0.693 129 V HN 0.549 nan 8.190 nan 0.000 0.479 130 L N 0.220 121.354 121.223 -0.149 0.000 2.567 130 L HA 0.265 4.603 4.340 -0.003 0.000 0.225 130 L C 0.943 177.723 176.870 -0.149 0.000 1.119 130 L CA 0.169 54.900 54.840 -0.182 0.000 0.871 130 L CB -0.335 41.538 42.059 -0.310 0.000 1.036 130 L HN 0.294 nan 8.230 nan 0.000 0.459 131 D N 1.467 121.794 120.400 -0.122 0.000 2.382 131 D HA 0.038 4.676 4.640 -0.003 0.000 0.259 131 D C -1.583 174.671 176.300 -0.077 0.000 1.224 131 D CA -1.708 52.235 54.000 -0.095 0.000 0.894 131 D CB 1.680 42.428 40.800 -0.087 0.000 1.127 131 D HN -0.084 nan 8.370 nan 0.000 0.487 132 P HA -0.104 nan 4.420 nan 0.000 0.219 132 P C 0.810 178.084 177.300 -0.043 0.000 1.146 132 P CA 0.773 63.848 63.100 -0.042 0.000 0.808 132 P CB 0.286 31.968 31.700 -0.030 0.000 0.779 133 N N -0.804 117.868 118.700 -0.047 0.000 2.396 133 N HA -0.050 4.688 4.740 -0.003 0.000 0.180 133 N C 0.615 176.093 175.510 -0.053 0.000 1.028 133 N CA 0.340 53.363 53.050 -0.044 0.000 0.893 133 N CB -0.441 38.022 38.487 -0.041 0.000 0.967 133 N HN 0.179 nan 8.380 nan 0.000 0.440 134 L N 2.076 123.258 121.223 -0.068 0.000 2.360 134 L HA 0.142 4.481 4.340 -0.003 0.000 0.276 134 L C 0.483 177.301 176.870 -0.086 0.000 1.121 134 L CA 0.107 54.897 54.840 -0.084 0.000 0.845 134 L CB 0.574 42.569 42.059 -0.107 0.000 1.143 134 L HN 0.090 nan 8.230 nan 0.000 0.452 135 T N 1.874 116.375 114.554 -0.089 0.000 2.930 135 T HA 0.564 4.912 4.350 -0.003 0.000 0.290 135 T C -2.117 172.497 174.700 -0.143 0.000 1.052 135 T CA -1.874 60.164 62.100 -0.103 0.000 1.017 135 T CB 1.608 70.430 68.868 -0.076 0.000 1.137 135 T HN 0.371 nan 8.240 nan 0.000 0.511 136 P HA -0.080 nan 4.420 nan 0.000 0.218 136 P C 1.021 178.219 177.300 -0.170 0.000 1.148 136 P CA 1.094 64.003 63.100 -0.319 0.000 0.822 136 P CB 0.076 31.299 31.700 -0.795 0.000 0.784 137 E N -0.696 119.436 120.200 -0.113 0.000 2.031 137 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 137 E C 2.044 178.626 176.600 -0.030 0.000 0.994 137 E CA 1.017 57.390 56.400 -0.045 0.000 0.800 137 E CB -1.542 28.142 29.700 -0.026 0.000 0.752 137 E HN 0.025 nan 8.360 nan 0.000 0.447 138 V N 0.572 120.460 119.914 -0.044 0.000 2.407 138 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 138 V C 2.201 178.275 176.094 -0.034 0.000 1.055 138 V CA 1.267 63.547 62.300 -0.033 0.000 1.049 138 V CB -0.392 31.403 31.823 -0.048 0.000 0.662 138 V HN 0.130 nan 8.190 nan 0.000 0.455 139 V N -0.265 119.609 119.914 -0.067 0.000 2.358 139 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 139 V C 2.432 178.539 176.094 0.022 0.000 1.047 139 V CA 1.943 64.202 62.300 -0.068 0.000 1.035 139 V CB -0.679 31.079 31.823 -0.107 0.000 0.658 139 V HN 0.538 nan 8.190 nan 0.000 0.452 140 K N -0.081 120.331 120.400 0.021 0.000 2.057 140 K HA -0.251 4.067 4.320 -0.003 0.000 0.207 140 K C 2.234 178.888 176.600 0.090 0.000 1.049 140 K CA 1.810 58.135 56.287 0.064 0.000 0.931 140 K CB -0.233 32.297 32.500 0.050 0.000 0.714 140 K HN 0.565 nan 8.250 nan 0.000 0.440 141 E N 1.283 121.523 120.200 0.068 0.000 2.070 141 E HA -0.264 4.084 4.350 -0.003 0.000 0.197 141 E C 2.211 178.891 176.600 0.134 0.000 1.004 141 E CA 1.290 57.739 56.400 0.081 0.000 0.805 141 E CB 0.050 29.782 29.700 0.053 0.000 0.744 141 E HN 0.163 nan 8.360 nan 0.000 0.451 142 R N 0.098 120.690 120.500 0.153 0.000 2.073 142 R HA -0.124 4.214 4.340 -0.003 0.000 0.234 142 R C 2.626 179.178 176.300 0.420 0.000 1.134 142 R CA 1.373 57.641 56.100 0.280 0.000 0.952 142 R CB -0.267 30.137 30.300 0.173 0.000 0.850 142 R HN 0.243 nan 8.270 nan 0.000 0.433 143 L N 0.522 121.957 121.223 0.353 0.000 2.079 143 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 143 L C 2.131 179.154 176.870 0.255 0.000 1.081 143 L CA 1.221 56.252 54.840 0.319 0.000 0.752 143 L CB -0.206 41.998 42.059 0.241 0.000 0.896 143 L HN 0.293 nan 8.230 nan 0.000 0.433 144 L N -0.889 120.453 121.223 0.198 0.000 2.509 144 L HA 0.050 4.388 4.340 -0.003 0.000 0.222 144 L C 1.426 178.372 176.870 0.127 0.000 1.123 144 L CA -0.354 54.572 54.840 0.143 0.000 0.856 144 L CB -0.314 41.809 42.059 0.106 0.000 0.985 144 L HN 0.265 nan 8.230 nan 0.000 0.456 145 S N 0.325 116.122 115.700 0.162 0.000 2.566 145 S HA 0.057 4.525 4.470 -0.003 0.000 0.280 145 S C -1.228 173.406 174.600 0.057 0.000 1.343 145 S CA -1.027 57.237 58.200 0.106 0.000 1.036 145 S CB 0.326 63.604 63.200 0.129 0.000 0.866 145 S HN 0.017 nan 8.310 nan 0.000 0.526 146 P HA -0.192 nan 4.420 nan 0.000 0.219 146 P C 1.383 178.634 177.300 -0.081 0.000 1.146 146 P CA 1.117 64.201 63.100 -0.025 0.000 0.808 146 P CB 0.042 31.723 31.700 -0.032 0.000 0.779 147 R N -1.057 119.339 120.500 -0.175 0.000 2.115 147 R HA -0.066 4.273 4.340 -0.003 0.000 0.230 147 R C 1.374 177.385 176.300 -0.481 0.000 1.111 147 R CA 1.368 57.225 56.100 -0.404 0.000 0.976 147 R CB -0.247 29.651 30.300 -0.670 0.000 0.870 147 R HN 0.141 nan 8.270 nan 0.000 0.445 148 F N -0.346 119.628 119.950 0.041 0.000 2.752 148 F HA 0.229 4.755 4.527 -0.002 0.000 0.310 148 F C 1.851 177.644 175.800 -0.011 0.000 1.097 148 F CA -0.239 57.767 58.000 0.010 0.000 1.238 148 F CB -0.028 39.000 39.000 0.046 0.000 1.061 148 F HN -0.058 nan 8.300 nan 0.000 0.591 149 R N 0.282 120.881 120.500 0.165 0.000 2.170 149 R HA -0.203 4.135 4.340 -0.003 0.000 0.242 149 R C 1.061 177.380 176.300 0.033 0.000 1.145 149 R CA 2.051 58.212 56.100 0.102 0.000 0.984 149 R CB -0.802 29.541 30.300 0.073 0.000 0.869 149 R HN 0.197 nan 8.270 nan 0.000 0.455 150 N N 0.166 118.872 118.700 0.011 0.000 2.214 150 N HA 0.049 4.787 4.740 -0.003 0.000 0.214 150 N C -0.726 174.750 175.510 -0.056 0.000 1.132 150 N CA -0.300 52.729 53.050 -0.034 0.000 0.856 150 N CB 0.503 38.971 38.487 -0.032 0.000 1.020 150 N HN 0.037 nan 8.380 nan 0.000 0.509 151 R N 1.091 121.571 120.500 -0.034 0.000 2.297 151 R HA 0.199 4.537 4.340 -0.003 0.000 0.308 151 R C -0.221 175.989 176.300 -0.149 0.000 1.029 151 R CA -0.284 55.788 56.100 -0.046 0.000 0.929 151 R CB 0.821 31.144 30.300 0.038 0.000 1.046 151 R HN 0.420 nan 8.270 nan 0.000 0.461 152 Q N 1.832 121.533 119.800 -0.165 0.000 2.364 152 Q HA 0.011 4.349 4.340 -0.003 0.000 0.267 152 Q C 0.630 176.554 176.000 -0.128 0.000 0.999 152 Q CA 0.028 55.679 55.803 -0.253 0.000 0.886 152 Q CB 0.435 29.053 28.738 -0.200 0.000 1.243 152 Q HN 0.398 nan 8.270 nan 0.000 0.415 153 F N 1.104 121.006 119.950 -0.080 0.000 2.171 153 F HA -0.190 4.335 4.527 -0.002 0.000 0.300 153 F C 2.148 177.911 175.800 -0.063 0.000 1.090 153 F CA 1.004 58.961 58.000 -0.072 0.000 1.293 153 F CB -1.152 37.848 39.000 -0.000 0.000 1.013 153 F HN 0.727 nan 8.300 nan 0.000 0.486 154 A N 0.355 123.200 122.820 0.042 0.000 1.927 154 A HA -0.162 4.156 4.320 -0.003 0.000 0.220 154 A C 2.609 180.202 177.584 0.016 0.000 1.185 154 A CA 2.223 54.220 52.037 -0.067 0.000 0.639 154 A CB -1.471 17.349 19.000 -0.300 0.000 0.820 154 A HN 0.420 nan 8.150 nan 0.000 0.451 155 G N -1.351 107.450 108.800 0.001 0.000 2.545 155 G HA2 0.144 4.102 3.960 -0.003 0.000 0.212 155 G HA3 0.144 4.102 3.960 -0.003 0.000 0.212 155 G C 1.401 176.327 174.900 0.042 0.000 1.144 155 G CA 0.737 45.851 45.100 0.023 0.000 0.813 155 G HN 0.424 nan 8.290 nan 0.000 0.531 156 L N 0.378 121.614 121.223 0.022 0.000 2.046 156 L HA 0.095 4.433 4.340 -0.003 0.000 0.208 156 L C 2.240 179.100 176.870 -0.016 0.000 1.077 156 L CA 1.319 56.124 54.840 -0.058 0.000 0.747 156 L CB -0.331 41.620 42.059 -0.180 0.000 0.896 156 L HN 0.091 nan 8.230 nan 0.000 0.432 157 L N -0.900 120.355 121.223 0.054 0.000 2.622 157 L HA -0.052 4.287 4.340 -0.003 0.000 0.233 157 L C 1.787 178.729 176.870 0.120 0.000 1.156 157 L CA 1.182 56.092 54.840 0.115 0.000 0.866 157 L CB -0.492 41.636 42.059 0.116 0.000 0.980 157 L HN 0.270 nan 8.230 nan 0.000 0.448 158 L N -1.990 119.300 121.223 0.111 0.000 2.638 158 L HA 0.178 4.517 4.340 -0.003 0.000 0.232 158 L C 0.434 177.375 176.870 0.118 0.000 1.099 158 L CA -0.157 54.748 54.840 0.108 0.000 0.883 158 L CB 0.241 42.365 42.059 0.107 0.000 1.136 158 L HN 0.030 nan 8.230 nan 0.000 0.492 159 D N 1.077 121.552 120.400 0.124 0.000 2.338 159 D HA -0.001 4.637 4.640 -0.003 0.000 0.255 159 D C 0.866 177.251 176.300 0.142 0.000 1.237 159 D CA 0.047 54.130 54.000 0.138 0.000 0.883 159 D CB 1.240 42.127 40.800 0.145 0.000 1.087 159 D HN 0.038 nan 8.370 nan 0.000 0.485 160 Q N 2.678 122.553 119.800 0.126 0.000 2.437 160 Q HA -0.062 4.276 4.340 -0.003 0.000 0.210 160 Q C 1.454 177.462 176.000 0.013 0.000 0.972 160 Q CA 0.441 56.288 55.803 0.073 0.000 0.903 160 Q CB -0.042 28.765 28.738 0.114 0.000 0.967 160 Q HN 0.601 nan 8.270 nan 0.000 0.486 161 A N -0.449 122.420 122.820 0.081 0.000 2.119 161 A HA -0.047 4.272 4.320 -0.003 0.000 0.216 161 A C 1.628 179.324 177.584 0.186 0.000 1.152 161 A CA 0.324 52.437 52.037 0.126 0.000 0.708 161 A CB -0.294 18.826 19.000 0.201 0.000 0.805 161 A HN 0.309 nan 8.150 nan 0.000 0.460 162 F N -0.204 119.668 119.950 -0.130 0.000 2.135 162 F HA 0.449 4.974 4.527 -0.003 0.000 0.280 162 F C 0.222 175.840 175.800 -0.302 0.000 1.109 162 F CA 0.419 58.101 58.000 -0.531 0.000 1.163 162 F CB 0.018 38.639 39.000 -0.631 0.000 1.062 162 F HN -0.029 nan 8.300 nan 0.000 0.496 163 L N 0.964 121.912 121.223 -0.459 0.000 2.439 163 L HA 0.557 4.895 4.340 -0.003 0.000 0.270 163 L C -0.648 176.115 176.870 -0.178 0.000 0.972 163 L CA -1.154 53.407 54.840 -0.465 0.000 0.836 163 L CB 1.572 43.254 42.059 -0.628 0.000 1.255 163 L HN 0.180 nan 8.230 nan 0.000 0.404 164 A N 1.805 124.537 122.820 -0.146 0.000 2.401 164 A HA 0.628 4.946 4.320 -0.003 0.000 0.259 164 A C 1.061 178.608 177.584 -0.061 0.000 1.103 164 A CA 0.815 52.813 52.037 -0.065 0.000 0.789 164 A CB 0.478 19.440 19.000 -0.064 0.000 1.035 164 A HN 1.145 nan 8.150 nan 0.000 0.491 165 G N 1.127 109.917 108.800 -0.018 0.000 2.278 165 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.210 165 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.210 165 G C 0.134 174.987 174.900 -0.078 0.000 1.000 165 G CA -0.051 45.017 45.100 -0.054 0.000 0.635 165 G HN 0.766 nan 8.290 nan 0.000 0.495 166 L N 1.662 122.849 121.223 -0.059 0.000 2.367 166 L HA 0.592 4.930 4.340 -0.003 0.000 0.275 166 L C 1.204 178.039 176.870 -0.057 0.000 1.129 166 L CA 0.360 55.155 54.840 -0.076 0.000 0.839 166 L CB 0.987 43.038 42.059 -0.014 0.000 1.133 166 L HN 0.348 nan 8.230 nan 0.000 0.453 167 G N 1.106 109.820 108.800 -0.143 0.000 3.211 167 G HA2 0.124 4.082 3.960 -0.003 0.000 0.262 167 G HA3 0.124 4.082 3.960 -0.003 0.000 0.262 167 G C 0.302 175.152 174.900 -0.083 0.000 1.352 167 G CA -0.427 44.619 45.100 -0.090 0.000 1.004 167 G HN 0.523 nan 8.290 nan 0.000 0.559 168 N N -1.309 117.387 118.700 -0.007 0.000 2.188 168 N HA -0.140 4.598 4.740 -0.003 0.000 0.184 168 N C 2.028 177.514 175.510 -0.040 0.000 1.018 168 N CA 2.227 55.321 53.050 0.074 0.000 0.858 168 N CB -0.308 38.310 38.487 0.219 0.000 0.989 168 N HN 0.575 nan 8.380 nan 0.000 0.426 169 Y N -0.167 119.893 120.300 -0.399 0.000 2.263 169 Y HA 0.107 4.656 4.550 -0.003 0.000 0.292 169 Y C 1.849 177.626 175.900 -0.204 0.000 1.130 169 Y CA 0.940 58.537 58.100 -0.838 0.000 1.179 169 Y CB -0.813 36.715 38.460 -1.554 0.000 0.998 169 Y HN 0.006 nan 8.280 nan 0.000 0.532 170 L N 0.623 121.562 121.223 -0.474 0.000 2.093 170 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 170 L C 3.003 179.885 176.870 0.018 0.000 1.085 170 L CA 1.666 56.390 54.840 -0.193 0.000 0.755 170 L CB -0.599 41.249 42.059 -0.352 0.000 0.904 170 L HN 0.250 nan 8.230 nan 0.000 0.435 171 R N 0.795 121.304 120.500 0.015 0.000 2.080 171 R HA -0.180 4.158 4.340 -0.003 0.000 0.236 171 R C 2.221 178.634 176.300 0.188 0.000 1.137 171 R CA 2.495 58.671 56.100 0.127 0.000 0.943 171 R CB -0.506 29.895 30.300 0.169 0.000 0.846 171 R HN 0.382 nan 8.270 nan 0.000 0.431 172 V N -1.003 119.003 119.914 0.153 0.000 2.548 172 V HA -0.054 4.064 4.120 -0.003 0.000 0.249 172 V C 1.905 178.119 176.094 0.200 0.000 1.055 172 V CA 1.499 63.855 62.300 0.092 0.000 1.065 172 V CB -0.362 31.505 31.823 0.074 0.000 0.681 172 V HN 0.199 nan 8.190 nan 0.000 0.462 173 E N 0.687 121.037 120.200 0.251 0.000 2.107 173 E HA 0.001 4.349 4.350 -0.003 0.000 0.191 173 E C 2.207 179.020 176.600 0.355 0.000 0.982 173 E CA 1.584 58.182 56.400 0.331 0.000 0.809 173 E CB -0.194 29.767 29.700 0.434 0.000 0.756 173 E HN 0.683 nan 8.360 nan 0.000 0.459 174 I N 0.907 121.639 120.570 0.270 0.000 2.202 174 I HA -0.255 3.914 4.170 -0.003 0.000 0.242 174 I C 2.428 178.668 176.117 0.205 0.000 1.091 174 I CA 0.874 62.303 61.300 0.215 0.000 1.368 174 I CB -0.201 37.879 38.000 0.133 0.000 1.058 174 I HN 0.033 nan 8.210 nan 0.000 0.410 175 L N -0.928 120.430 121.223 0.226 0.000 2.083 175 L HA -0.224 4.115 4.340 -0.003 0.000 0.209 175 L C 2.425 179.459 176.870 0.273 0.000 1.083 175 L CA 1.402 56.386 54.840 0.241 0.000 0.752 175 L CB -0.584 41.688 42.059 0.355 0.000 0.899 175 L HN 0.457 nan 8.230 nan 0.000 0.433 176 W N 1.134 122.519 121.300 0.142 0.000 2.381 176 W HA -0.243 4.415 4.660 -0.003 0.000 0.301 176 W C 2.742 179.327 176.519 0.110 0.000 1.205 176 W CA 1.493 58.917 57.345 0.132 0.000 1.285 176 W CB -0.044 29.485 29.460 0.115 0.000 1.133 176 W HN 0.101 nan 8.180 nan 0.000 0.521 177 Q N 0.915 120.935 119.800 0.365 0.000 2.112 177 Q HA -0.216 4.122 4.340 -0.003 0.000 0.206 177 Q C 1.897 177.847 176.000 -0.083 0.000 0.987 177 Q CA 3.095 58.985 55.803 0.145 0.000 0.858 177 Q CB -0.863 28.036 28.738 0.268 0.000 0.905 177 Q HN 0.351 nan 8.270 nan 0.000 0.420 178 V N -3.060 116.844 119.914 -0.018 0.000 3.577 178 V HA 0.448 4.566 4.120 -0.003 0.000 0.294 178 V C 1.043 177.097 176.094 -0.066 0.000 1.317 178 V CA 0.518 62.791 62.300 -0.044 0.000 1.169 178 V CB -0.651 31.166 31.823 -0.011 0.000 1.011 178 V HN 0.427 nan 8.190 nan 0.000 0.426 179 G N 0.957 109.681 108.800 -0.126 0.000 2.273 179 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.280 179 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.280 179 G C -0.275 174.653 174.900 0.045 0.000 1.047 179 G CA 0.827 45.872 45.100 -0.093 0.000 0.869 179 G HN 0.645 nan 8.290 nan 0.000 0.502 180 L N 0.442 121.732 121.223 0.113 0.000 2.346 180 L HA 0.661 4.999 4.340 -0.003 0.000 0.274 180 L C 1.128 178.215 176.870 0.362 0.000 1.007 180 L CA -0.672 54.295 54.840 0.213 0.000 0.818 180 L CB 2.035 44.192 42.059 0.163 0.000 1.284 180 L HN 0.328 nan 8.230 nan 0.000 0.424 181 T N -1.667 113.142 114.554 0.425 0.000 2.816 181 T HA 0.219 4.567 4.350 -0.003 0.000 0.282 181 T C 1.209 176.032 174.700 0.205 0.000 0.993 181 T CA -0.109 62.137 62.100 0.244 0.000 0.994 181 T CB 1.460 70.312 68.868 -0.026 0.000 1.025 181 T HN 0.718 nan 8.240 nan 0.000 0.529 182 G N 0.503 109.207 108.800 -0.159 0.000 2.598 182 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.215 182 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.215 182 G C 1.127 175.873 174.900 -0.258 0.000 1.131 182 G CA 0.333 45.247 45.100 -0.310 0.000 0.785 182 G HN 0.874 nan 8.290 nan 0.000 0.539 183 N N -0.601 117.919 118.700 -0.300 0.000 2.412 183 N HA -0.013 4.725 4.740 -0.003 0.000 0.184 183 N C 0.634 175.917 175.510 -0.378 0.000 1.101 183 N CA -0.171 52.682 53.050 -0.330 0.000 0.881 183 N CB -0.282 38.003 38.487 -0.336 0.000 0.969 183 N HN 0.251 nan 8.380 nan 0.000 0.459 184 H N 0.932 119.806 119.070 -0.326 0.000 2.757 184 H HA 0.251 4.805 4.556 -0.003 0.000 0.370 184 H C -0.069 174.586 175.328 -1.122 0.000 1.172 184 H CA 0.367 56.112 56.048 -0.506 0.000 1.426 184 H CB 0.789 30.406 29.762 -0.241 0.000 1.438 184 H HN 0.163 nan 8.280 nan 0.000 0.612 185 K N 0.384 120.369 120.400 -0.693 0.000 2.371 185 K HA 0.415 4.734 4.320 -0.003 0.000 0.251 185 K C 0.584 176.994 176.600 -0.316 0.000 0.934 185 K CA -0.629 55.263 56.287 -0.659 0.000 0.798 185 K CB 2.308 34.637 32.500 -0.284 0.000 1.204 185 K HN 0.565 nan 8.250 nan 0.000 0.427 186 A N 2.544 125.355 122.820 -0.014 0.000 1.986 186 A HA -0.237 4.081 4.320 -0.003 0.000 0.220 186 A C 1.797 179.458 177.584 0.129 0.000 1.171 186 A CA 1.888 54.082 52.037 0.262 0.000 0.640 186 A CB -0.595 18.577 19.000 0.285 0.000 0.811 186 A HN 0.843 nan 8.150 nan 0.000 0.451 187 K N -1.119 119.315 120.400 0.056 0.000 2.439 187 K HA -0.061 4.257 4.320 -0.003 0.000 0.197 187 K C 0.124 176.747 176.600 0.037 0.000 1.041 187 K CA 1.417 57.730 56.287 0.043 0.000 0.970 187 K CB -0.034 32.478 32.500 0.019 0.000 0.773 187 K HN 0.319 nan 8.250 nan 0.000 0.479 188 D N 0.895 121.318 120.400 0.039 0.000 2.369 188 D HA 0.134 4.772 4.640 -0.003 0.000 0.211 188 D C 0.285 176.634 176.300 0.081 0.000 1.077 188 D CA 0.028 54.061 54.000 0.055 0.000 0.842 188 D CB 0.381 41.214 40.800 0.055 0.000 0.947 188 D HN 0.184 nan 8.370 nan 0.000 0.509 189 L N 1.843 123.116 121.223 0.085 0.000 2.418 189 L HA 0.167 4.505 4.340 -0.003 0.000 0.265 189 L C 0.754 177.657 176.870 0.054 0.000 1.143 189 L CA -0.880 54.000 54.840 0.067 0.000 0.809 189 L CB 0.530 42.648 42.059 0.098 0.000 1.124 189 L HN -0.087 nan 8.230 nan 0.000 0.456 190 N N 1.197 119.920 118.700 0.037 0.000 2.408 190 N HA 0.253 4.991 4.740 -0.003 0.000 0.260 190 N C 0.633 176.164 175.510 0.034 0.000 1.242 190 N CA -0.035 53.034 53.050 0.032 0.000 0.959 190 N CB 0.701 39.202 38.487 0.023 0.000 1.201 190 N HN 0.624 nan 8.380 nan 0.000 0.511 191 A N 0.047 122.886 122.820 0.031 0.000 1.908 191 A HA -0.099 4.220 4.320 -0.003 0.000 0.218 191 A C 2.175 179.776 177.584 0.029 0.000 1.181 191 A CA 2.187 54.244 52.037 0.033 0.000 0.627 191 A CB -1.636 17.381 19.000 0.028 0.000 0.818 191 A HN 0.875 nan 8.150 nan 0.000 0.445 192 A N -0.781 122.049 122.820 0.017 0.000 1.902 192 A HA -0.203 4.116 4.320 -0.003 0.000 0.217 192 A C 2.132 179.720 177.584 0.006 0.000 1.181 192 A CA 1.641 53.681 52.037 0.006 0.000 0.623 192 A CB -0.541 18.456 19.000 -0.003 0.000 0.818 192 A HN 0.673 nan 8.150 nan 0.000 0.443 193 Q N -1.144 118.662 119.800 0.010 0.000 2.079 193 Q HA -0.116 4.222 4.340 -0.003 0.000 0.200 193 Q C 2.096 178.110 176.000 0.023 0.000 0.974 193 Q CA 1.336 57.142 55.803 0.005 0.000 0.840 193 Q CB -0.330 28.404 28.738 -0.006 0.000 0.898 193 Q HN 0.554 nan 8.270 nan 0.000 0.430 194 L N 1.328 122.578 121.223 0.045 0.000 2.042 194 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 194 L C 1.776 178.689 176.870 0.073 0.000 1.076 194 L CA 2.109 56.988 54.840 0.065 0.000 0.749 194 L CB -0.443 41.662 42.059 0.078 0.000 0.893 194 L HN 0.162 nan 8.230 nan 0.000 0.432 195 D N -0.968 119.479 120.400 0.078 0.000 2.097 195 D HA -0.178 4.460 4.640 -0.003 0.000 0.195 195 D C 2.154 178.556 176.300 0.170 0.000 0.989 195 D CA 1.399 55.480 54.000 0.134 0.000 0.827 195 D CB -0.035 40.811 40.800 0.077 0.000 0.966 195 D HN 0.426 nan 8.370 nan 0.000 0.456 196 A N 0.478 123.334 122.820 0.059 0.000 1.877 196 A HA -0.132 4.187 4.320 -0.003 0.000 0.216 196 A C 2.370 179.995 177.584 0.068 0.000 1.186 196 A CA 1.105 53.163 52.037 0.034 0.000 0.620 196 A CB -0.986 18.009 19.000 -0.008 0.000 0.822 196 A HN 0.421 nan 8.150 nan 0.000 0.443 197 L N -0.692 120.550 121.223 0.031 0.000 1.989 197 L HA -0.218 4.120 4.340 -0.003 0.000 0.211 197 L C 2.979 179.860 176.870 0.017 0.000 1.071 197 L CA 1.743 56.572 54.840 -0.019 0.000 0.749 197 L CB -0.672 41.323 42.059 -0.107 0.000 0.890 197 L HN 0.453 nan 8.230 nan 0.000 0.431 198 A N -0.813 122.037 122.820 0.049 0.000 1.917 198 A HA -0.309 4.009 4.320 -0.003 0.000 0.219 198 A C 1.848 179.418 177.584 -0.023 0.000 1.182 198 A CA 2.163 54.211 52.037 0.018 0.000 0.633 198 A CB -0.927 18.085 19.000 0.020 0.000 0.819 198 A HN 0.619 nan 8.150 nan 0.000 0.448 199 H N -0.757 118.310 119.070 -0.005 0.000 2.363 199 H HA 0.191 4.745 4.556 -0.003 0.000 0.301 199 H C 2.451 177.784 175.328 0.008 0.000 1.074 199 H CA 1.408 57.455 56.048 -0.001 0.000 1.354 199 H CB -0.248 29.512 29.762 -0.002 0.000 1.397 199 H HN 0.506 nan 8.280 nan 0.000 0.516 200 A N 0.657 123.559 122.820 0.136 0.000 1.933 200 A HA -0.123 4.195 4.320 -0.003 0.000 0.218 200 A C 2.231 179.861 177.584 0.077 0.000 1.175 200 A CA 1.191 53.291 52.037 0.105 0.000 0.628 200 A CB -0.841 18.215 19.000 0.094 0.000 0.814 200 A HN 0.357 nan 8.150 nan 0.000 0.444 201 L N -0.987 120.257 121.223 0.036 0.000 2.261 201 L HA -0.163 4.175 4.340 -0.003 0.000 0.216 201 L C 2.215 179.077 176.870 -0.013 0.000 1.114 201 L CA 0.910 55.755 54.840 0.009 0.000 0.777 201 L CB -0.254 41.799 42.059 -0.009 0.000 0.910 201 L HN 0.411 nan 8.230 nan 0.000 0.440 202 L N -2.228 118.988 121.223 -0.011 0.000 2.445 202 L HA 0.033 4.371 4.340 -0.003 0.000 0.207 202 L C 2.327 179.216 176.870 0.031 0.000 1.053 202 L CA 0.224 55.051 54.840 -0.022 0.000 0.841 202 L CB -0.252 41.770 42.059 -0.061 0.000 1.074 202 L HN 0.085 nan 8.230 nan 0.000 0.479 203 E N 0.722 120.961 120.200 0.066 0.000 2.072 203 E HA -0.178 4.170 4.350 -0.003 0.000 0.191 203 E C 2.240 178.947 176.600 0.178 0.000 0.985 203 E CA 1.098 57.561 56.400 0.106 0.000 0.801 203 E CB 0.188 29.945 29.700 0.095 0.000 0.750 203 E HN 0.296 nan 8.360 nan 0.000 0.452 204 I N 0.772 121.458 120.570 0.193 0.000 2.179 204 I HA -0.181 3.987 4.170 -0.003 0.000 0.242 204 I C -0.651 175.597 176.117 0.217 0.000 1.088 204 I CA 1.324 62.803 61.300 0.297 0.000 1.357 204 I CB -2.304 35.872 38.000 0.293 0.000 1.051 204 I HN 0.021 nan 8.210 nan 0.000 0.409 205 P HA -0.090 nan 4.420 nan 0.000 0.216 205 P C 1.756 179.087 177.300 0.052 0.000 1.153 205 P CA 1.490 64.598 63.100 0.014 0.000 0.848 205 P CB -0.088 31.592 31.700 -0.033 0.000 0.787 206 R N -2.123 118.440 120.500 0.104 0.000 2.148 206 R HA -0.078 4.261 4.340 -0.003 0.000 0.227 206 R C 2.098 178.548 176.300 0.250 0.000 1.103 206 R CA 0.894 57.095 56.100 0.168 0.000 0.983 206 R CB -0.784 29.595 30.300 0.132 0.000 0.874 206 R HN 0.192 nan 8.270 nan 0.000 0.451 207 F N 0.844 120.831 119.950 0.061 0.000 2.234 207 F HA -0.056 4.469 4.527 -0.003 0.000 0.296 207 F C 2.421 178.207 175.800 -0.025 0.000 1.089 207 F CA 1.197 59.237 58.000 0.068 0.000 1.343 207 F CB -0.576 38.517 39.000 0.155 0.000 1.040 207 F HN -0.137 nan 8.300 nan 0.000 0.498 208 S N -0.695 114.828 115.700 -0.296 0.000 2.355 208 S HA -0.265 4.203 4.470 -0.003 0.000 0.222 208 S C 2.167 176.565 174.600 -0.337 0.000 1.031 208 S CA 1.353 59.088 58.200 -0.774 0.000 0.993 208 S CB -1.035 61.569 63.200 -0.994 0.000 0.859 208 S HN 0.546 nan 8.310 nan 0.000 0.453 209 Y N 2.182 122.344 120.300 -0.230 0.000 2.114 209 Y HA -0.094 4.454 4.550 -0.003 0.000 0.282 209 Y C 2.347 178.180 175.900 -0.113 0.000 1.165 209 Y CA 1.472 59.489 58.100 -0.138 0.000 1.148 209 Y CB -1.044 37.367 38.460 -0.082 0.000 0.972 209 Y HN 0.302 nan 8.280 nan 0.000 0.504 210 A N -1.180 121.491 122.820 -0.248 0.000 1.970 210 A HA -0.045 4.274 4.320 -0.003 0.000 0.216 210 A C 2.107 179.543 177.584 -0.247 0.000 1.170 210 A CA 2.080 53.939 52.037 -0.298 0.000 0.645 210 A CB -0.956 18.020 19.000 -0.040 0.000 0.816 210 A HN 0.596 nan 8.150 nan 0.000 0.447 211 T N -4.798 109.589 114.554 -0.278 0.000 2.958 211 T HA 0.164 4.512 4.350 -0.003 0.000 0.256 211 T C 1.711 176.258 174.700 -0.256 0.000 0.983 211 T CA 0.449 62.387 62.100 -0.269 0.000 0.924 211 T CB -0.176 68.493 68.868 -0.330 0.000 1.136 211 T HN 0.324 nan 8.240 nan 0.000 0.506 212 R N 1.695 122.021 120.500 -0.291 0.000 2.127 212 R HA 0.143 4.481 4.340 -0.003 0.000 0.238 212 R C 0.861 177.070 176.300 -0.152 0.000 1.134 212 R CA 1.407 57.385 56.100 -0.205 0.000 0.975 212 R CB -0.349 29.790 30.300 -0.269 0.000 0.865 212 R HN 0.529 nan 8.270 nan 0.000 0.447 213 G N -1.885 106.819 108.800 -0.161 0.000 2.706 213 G HA2 0.285 4.243 3.960 -0.003 0.000 0.297 213 G HA3 0.285 4.243 3.960 -0.003 0.000 0.297 213 G C -0.840 173.974 174.900 -0.144 0.000 1.403 213 G CA -0.236 44.791 45.100 -0.121 0.000 0.954 213 G HN 0.084 nan 8.290 nan 0.000 0.500 214 Q N -0.582 119.151 119.800 -0.110 0.000 4.017 214 Q HA -0.258 4.080 4.340 -0.003 0.000 0.228 214 Q C 0.672 176.608 176.000 -0.107 0.000 2.648 214 Q CA 1.778 57.515 55.803 -0.110 0.000 0.295 214 Q CB -1.368 27.281 28.738 -0.148 0.000 0.191 214 Q HN 2.050 nan 8.270 nan 0.000 0.523 215 V N 1.798 121.631 119.914 -0.134 0.000 3.648 215 V HA -0.257 3.861 4.120 -0.003 0.000 0.521 215 V C -0.127 175.917 176.094 -0.083 0.000 0.682 215 V CA 2.322 64.560 62.300 -0.104 0.000 2.077 215 V CB -0.323 31.458 31.823 -0.071 0.000 2.491 215 V HN 0.961 nan 8.190 nan 0.000 0.514 224 L N 0.265 121.615 121.223 0.210 0.000 2.346 224 L HA 0.668 5.006 4.340 -0.003 0.000 0.274 224 L C -0.208 176.613 176.870 -0.083 0.000 1.007 224 L CA -0.305 54.558 54.840 0.038 0.000 0.818 224 L CB 1.320 43.353 42.059 -0.044 0.000 1.284 224 L HN 0.616 nan 8.230 nan 0.000 0.424 225 F N 3.971 123.471 119.950 -0.749 0.000 2.629 225 F HA 0.354 4.880 4.527 -0.003 0.000 0.369 225 F C 0.547 176.111 175.800 -0.393 0.000 1.125 225 F CA 0.243 57.830 58.000 -0.688 0.000 1.330 225 F CB 0.172 38.628 39.000 -0.907 0.000 1.071 225 F HN 0.629 nan 8.300 nan 0.000 0.595 226 R N 4.194 123.937 120.500 -1.263 0.000 2.663 226 R HA 0.417 4.755 4.340 -0.003 0.000 0.267 226 R C -2.077 173.554 176.300 -1.116 0.000 1.038 226 R CA -1.019 54.472 56.100 -1.015 0.000 0.886 226 R CB 0.578 30.609 30.300 -0.448 0.000 1.249 226 R HN 0.388 nan 8.270 nan 0.000 0.463 227 F N 2.086 121.710 119.950 -0.544 0.000 2.467 227 F HA 0.299 4.824 4.527 -0.003 0.000 0.362 227 F C 1.395 176.977 175.800 -0.363 0.000 1.090 227 F CA -0.489 57.290 58.000 -0.368 0.000 1.202 227 F CB 0.864 39.788 39.000 -0.127 0.000 1.113 227 F HN 0.452 nan 8.300 nan 0.000 0.541 228 K N 2.226 122.476 120.400 -0.250 0.000 2.242 228 K HA 0.099 4.417 4.320 -0.003 0.000 0.200 228 K C 1.381 177.613 176.600 -0.612 0.000 1.050 228 K CA 1.140 57.062 56.287 -0.608 0.000 0.981 228 K CB 0.078 31.832 32.500 -1.244 0.000 0.795 228 K HN 0.570 nan 8.250 nan 0.000 0.477 229 V N -3.450 116.229 119.914 -0.391 0.000 3.294 229 V HA 0.289 4.407 4.120 -0.003 0.000 0.255 229 V C 0.512 176.457 176.094 -0.247 0.000 1.528 229 V CA -0.523 61.608 62.300 -0.282 0.000 1.086 229 V CB -0.508 31.192 31.823 -0.205 0.000 0.906 229 V HN -0.032 nan 8.190 nan 0.000 0.433 230 F N 4.520 124.214 119.950 -0.426 0.000 2.569 230 F HA 0.262 4.787 4.527 -0.003 0.000 0.395 230 F C 1.231 176.479 175.800 -0.919 0.000 1.028 230 F CA 0.753 58.265 58.000 -0.814 0.000 1.158 230 F CB -1.018 37.508 39.000 -0.790 0.000 1.023 230 F HN 0.466 nan 8.300 nan 0.000 0.547 231 H N 4.159 122.028 119.070 -2.003 0.000 2.958 231 H HA -0.196 4.359 4.556 -0.003 0.000 0.274 231 H C 0.835 175.834 175.328 -0.549 0.000 1.184 231 H CA 1.217 56.529 56.048 -1.226 0.000 1.143 231 H CB -0.768 28.345 29.762 -1.082 0.000 1.297 231 H HN 0.723 nan 8.280 nan 0.000 0.356 232 R N 1.608 121.889 120.500 -0.365 0.000 2.633 232 R HA 0.051 4.389 4.340 -0.003 0.000 0.348 232 R C 0.090 176.361 176.300 -0.048 0.000 1.100 232 R CA -0.099 55.910 56.100 -0.152 0.000 1.068 232 R CB 0.595 30.800 30.300 -0.158 0.000 1.351 232 R HN 0.277 nan 8.270 nan 0.000 0.575 233 D N 0.081 120.515 120.400 0.057 0.000 2.443 233 D HA 0.030 4.668 4.640 -0.003 0.000 0.239 233 D C 1.100 177.412 176.300 0.020 0.000 1.136 233 D CA 0.958 55.011 54.000 0.088 0.000 0.879 233 D CB 1.073 41.966 40.800 0.155 0.000 1.195 233 D HN 0.235 nan 8.370 nan 0.000 0.443 234 G N 2.047 110.842 108.800 -0.008 0.000 2.217 234 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.246 234 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.246 234 G C 0.045 174.931 174.900 -0.022 0.000 0.990 234 G CA 0.257 45.348 45.100 -0.015 0.000 0.627 234 G HN 0.646 nan 8.290 nan 0.000 0.522 235 E N 1.696 121.879 120.200 -0.030 0.000 2.227 235 E HA 0.491 4.839 4.350 -0.003 0.000 0.268 235 E C -2.540 174.038 176.600 -0.035 0.000 0.990 235 E CA -2.136 54.243 56.400 -0.034 0.000 0.856 235 E CB 2.107 31.779 29.700 -0.046 0.000 1.159 235 E HN 0.168 nan 8.360 nan 0.000 0.401 236 P HA -0.011 nan 4.420 nan 0.000 0.281 236 P C -0.133 177.164 177.300 -0.004 0.000 1.252 236 P CA -0.343 62.750 63.100 -0.012 0.000 0.778 236 P CB 0.588 32.285 31.700 -0.004 0.000 0.895 237 C N 4.705 124.021 119.300 0.026 0.000 2.596 237 C HA 0.004 4.462 4.460 -0.003 0.000 0.414 237 C C 2.151 177.204 174.990 0.105 0.000 1.396 237 C CA 0.087 59.157 59.018 0.088 0.000 1.698 237 C CB -1.268 26.587 27.740 0.192 0.000 2.572 237 C HN 0.763 nan 8.230 nan 0.000 0.604 238 E N 4.319 124.580 120.200 0.103 0.000 2.418 238 E HA -0.159 4.189 4.350 -0.003 0.000 0.197 238 E C 2.015 178.727 176.600 0.186 0.000 1.026 238 E CA 0.636 57.100 56.400 0.106 0.000 0.862 238 E CB -0.047 29.684 29.700 0.052 0.000 0.799 238 E HN 0.855 nan 8.360 nan 0.000 0.518 239 R N 0.724 121.409 120.500 0.308 0.000 2.087 239 R HA 0.008 4.346 4.340 -0.003 0.000 0.216 239 R C 1.921 178.303 176.300 0.136 0.000 1.114 239 R CA 1.434 57.679 56.100 0.242 0.000 1.002 239 R CB 0.073 30.534 30.300 0.268 0.000 0.903 239 R HN 0.422 nan 8.270 nan 0.000 0.445 240 C N -2.167 117.216 119.300 0.140 0.000 3.559 240 C HA 0.573 5.031 4.460 -0.003 0.000 0.314 240 C C 1.411 176.444 174.990 0.072 0.000 1.419 240 C CA 0.120 59.192 59.018 0.090 0.000 1.775 240 C CB 0.379 28.169 27.740 0.083 0.000 2.430 240 C HN 0.693 nan 8.230 nan 0.000 0.686 241 G N 1.618 110.464 108.800 0.076 0.000 2.234 241 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.260 241 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.260 241 G C 0.276 175.194 174.900 0.030 0.000 0.987 241 G CA 0.487 45.615 45.100 0.047 0.000 0.625 241 G HN 0.754 nan 8.290 nan 0.000 0.532 242 S N 0.808 116.527 115.700 0.031 0.000 2.580 242 S HA 0.485 4.953 4.470 -0.003 0.000 0.266 242 S C 0.796 175.382 174.600 -0.023 0.000 1.354 242 S CA -0.184 58.016 58.200 -0.001 0.000 1.008 242 S CB 0.567 63.759 63.200 -0.014 0.000 0.898 242 S HN 0.314 nan 8.310 nan 0.000 0.555 243 I N 2.478 123.016 120.570 -0.053 0.000 2.396 243 I HA 0.199 4.367 4.170 -0.003 0.000 0.289 243 I C 0.423 176.469 176.117 -0.119 0.000 1.056 243 I CA -0.271 60.989 61.300 -0.066 0.000 1.365 243 I CB -0.212 37.754 38.000 -0.057 0.000 1.407 243 I HN 0.524 nan 8.210 nan 0.000 0.509 244 I N 6.624 127.135 120.570 -0.098 0.000 2.710 244 I HA -0.020 4.148 4.170 -0.003 0.000 0.286 244 I C 0.877 176.909 176.117 -0.142 0.000 1.181 244 I CA 0.418 61.640 61.300 -0.129 0.000 1.430 244 I CB 0.392 38.355 38.000 -0.061 0.000 1.367 244 I HN 0.568 nan 8.210 nan 0.000 0.577 245 E N 5.414 125.458 120.200 -0.260 0.000 2.299 245 E HA 0.507 4.855 4.350 -0.003 0.000 0.260 245 E C -0.787 175.800 176.600 -0.022 0.000 0.944 245 E CA -1.111 55.187 56.400 -0.169 0.000 0.815 245 E CB 2.255 31.794 29.700 -0.268 0.000 1.252 245 E HN 0.367 nan 8.360 nan 0.000 0.418 246 K N 1.014 121.416 120.400 0.003 0.000 2.471 246 K HA 0.407 4.725 4.320 -0.003 0.000 0.252 246 K C -1.664 174.948 176.600 0.021 0.000 0.938 246 K CA -0.276 55.936 56.287 -0.124 0.000 0.796 246 K CB 2.055 34.346 32.500 -0.348 0.000 1.161 246 K HN 0.466 nan 8.250 nan 0.000 0.425 247 T N 1.558 116.168 114.554 0.093 0.000 2.923 247 T HA 0.289 4.637 4.350 -0.003 0.000 0.311 247 T C -1.149 173.596 174.700 0.075 0.000 1.183 247 T CA -0.382 61.783 62.100 0.109 0.000 1.020 247 T CB 1.506 70.490 68.868 0.195 0.000 1.165 247 T HN 0.511 nan 8.240 nan 0.000 0.482 248 T N 4.866 119.440 114.554 0.033 0.000 2.779 248 T HA 0.506 4.854 4.350 -0.003 0.000 0.296 248 T C -0.415 174.285 174.700 0.001 0.000 0.938 248 T CA -0.102 62.014 62.100 0.027 0.000 1.119 248 T CB -0.251 68.627 68.868 0.016 0.000 0.891 248 T HN 0.363 nan 8.240 nan 0.000 0.526 249 L N 2.839 124.065 121.223 0.004 0.000 2.438 249 L HA 0.341 4.679 4.340 -0.003 0.000 0.270 249 L C 0.376 177.228 176.870 -0.030 0.000 0.972 249 L CA -0.837 53.951 54.840 -0.085 0.000 0.831 249 L CB 1.990 43.877 42.059 -0.287 0.000 1.273 249 L HN 0.744 nan 8.230 nan 0.000 0.405 250 S N 1.348 117.026 115.700 -0.037 0.000 3.682 250 S HA -0.204 4.265 4.470 -0.003 0.000 0.354 250 S C 0.786 175.407 174.600 0.034 0.000 1.034 250 S CA 0.999 59.198 58.200 -0.001 0.000 1.084 250 S CB -0.993 62.210 63.200 0.005 0.000 0.903 250 S HN 0.901 nan 8.310 nan 0.000 0.470 251 S N -2.506 113.213 115.700 0.032 0.000 3.476 251 S HA -0.146 4.322 4.470 -0.003 0.000 0.309 251 S C 0.105 174.748 174.600 0.072 0.000 1.222 251 S CA 1.214 59.443 58.200 0.047 0.000 0.922 251 S CB -1.438 61.791 63.200 0.048 0.000 1.023 251 S HN 2.077 nan 8.310 nan 0.000 0.591 252 A N 0.154 123.026 122.820 0.087 0.000 2.520 252 A HA 0.737 5.055 4.320 -0.003 0.000 0.298 252 A C -3.245 174.413 177.584 0.124 0.000 1.051 252 A CA -1.797 50.313 52.037 0.121 0.000 0.690 252 A CB 1.159 20.253 19.000 0.156 0.000 1.281 252 A HN 0.015 nan 8.150 nan 0.000 0.402 253 P HA 0.224 nan 4.420 nan 0.000 0.267 253 P C -1.042 176.271 177.300 0.021 0.000 1.209 253 P CA 0.554 63.637 63.100 -0.028 0.000 0.763 253 P CB -0.019 31.601 31.700 -0.135 0.000 0.816 254 F N 5.138 125.002 119.950 -0.144 0.000 2.385 254 F HA 0.398 4.924 4.527 -0.002 0.000 0.360 254 F C -0.741 175.055 175.800 -0.006 0.000 1.122 254 F CA -0.695 57.302 58.000 -0.005 0.000 1.090 254 F CB 0.408 39.407 39.000 -0.002 0.000 1.150 254 F HN 0.253 nan 8.300 nan 0.000 0.472 255 Y N 6.392 126.568 120.300 -0.207 0.000 2.320 255 Y HA 0.423 4.971 4.550 -0.003 0.000 0.334 255 Y C -0.306 175.535 175.900 -0.099 0.000 1.055 255 Y CA -0.499 57.556 58.100 -0.074 0.000 1.143 255 Y CB 0.800 39.206 38.460 -0.091 0.000 1.193 255 Y HN 0.600 nan 8.280 nan 0.000 0.477 256 W N 1.994 123.269 121.300 -0.042 0.000 3.066 256 W HA 0.498 5.157 4.660 -0.002 0.000 0.330 256 W C -2.213 174.397 176.519 0.152 0.000 1.253 256 W CA -2.104 55.272 57.345 0.051 0.000 1.187 256 W CB 0.906 30.442 29.460 0.126 0.000 1.434 256 W HN 0.672 nan 8.180 nan 0.000 0.572 257 C N 4.120 123.505 119.300 0.143 0.000 2.264 257 C HA 0.482 4.940 4.460 -0.003 0.000 0.324 257 C C -1.080 173.752 174.990 -0.264 0.000 1.267 257 C CA -1.830 57.122 59.018 -0.110 0.000 1.618 257 C CB 0.432 28.298 27.740 0.210 0.000 2.278 257 C HN 0.409 nan 8.230 nan 0.000 0.499 258 P HA 0.064 nan 4.420 nan 0.000 0.226 258 P C 1.377 178.614 177.300 -0.106 0.000 1.153 258 P CA 1.212 64.038 63.100 -0.456 0.000 0.777 258 P CB 0.162 31.559 31.700 -0.505 0.000 0.794 259 G N -0.482 108.272 108.800 -0.076 0.000 2.494 259 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.216 259 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.216 259 G C 1.134 176.090 174.900 0.094 0.000 1.140 259 G CA 0.937 46.065 45.100 0.046 0.000 0.801 259 G HN 0.447 nan 8.290 nan 0.000 0.536 260 C N -1.838 117.446 119.300 -0.027 0.000 3.657 260 C HA 0.564 5.022 4.460 -0.003 0.000 0.291 260 C C 0.159 175.047 174.990 -0.170 0.000 1.572 260 C CA -0.920 58.082 59.018 -0.027 0.000 1.818 260 C CB -0.730 26.984 27.740 -0.044 0.000 2.903 260 C HN 0.171 nan 8.230 nan 0.000 0.632 261 Q N 1.745 121.384 119.800 -0.269 0.000 2.348 261 Q HA 0.567 4.905 4.340 -0.003 0.000 0.265 261 Q C -0.683 175.158 176.000 -0.266 0.000 0.998 261 Q CA 0.042 55.810 55.803 -0.059 0.000 0.831 261 Q CB 1.320 30.251 28.738 0.321 0.000 1.251 261 Q HN 0.664 nan 8.270 nan 0.000 0.456 262 H N 0.000 119.229 119.070 0.265 0.000 2.539 262 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 262 H CA 0.000 56.212 56.048 0.273 0.000 1.023 262 H CB 0.000 29.876 29.762 0.189 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496