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 3hi1_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSAGERAT LScRASSVSS RYLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASSRATGIPD RFSGSGSGTD FTLTISRVEP EDFAVYYcQQ YDNSVCTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.571 176.600 -0.048 0.000 1.382 1 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 1 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 2 I N 1.452 121.985 120.570 -0.062 0.000 2.696 2 I HA 0.204 4.373 4.170 -0.001 0.000 0.284 2 I C -0.166 175.934 176.117 -0.030 0.000 1.129 2 I CA -0.448 60.825 61.300 -0.045 0.000 1.410 2 I CB 0.640 38.604 38.000 -0.060 0.000 1.399 2 I HN 0.138 nan 8.210 nan 0.000 0.579 3 V N 6.851 126.759 119.914 -0.009 0.000 2.483 3 V HA 0.347 4.466 4.120 -0.001 0.000 0.297 3 V C -0.104 176.002 176.094 0.019 0.000 1.027 3 V CA -0.552 61.752 62.300 0.007 0.000 0.855 3 V CB 1.747 33.580 31.823 0.016 0.000 0.995 3 V HN 0.437 nan 8.190 nan 0.000 0.424 4 L N 4.484 125.721 121.223 0.023 0.000 2.264 4 L HA 0.519 4.858 4.340 -0.001 0.000 0.289 4 L C 0.126 177.033 176.870 0.062 0.000 1.044 4 L CA -0.025 54.834 54.840 0.031 0.000 0.807 4 L CB 1.616 43.675 42.059 0.001 0.000 1.192 4 L HN 0.586 nan 8.230 nan 0.000 0.425 5 T N 3.286 117.883 114.554 0.071 0.000 2.770 5 T HA 0.330 4.679 4.350 -0.001 0.000 0.283 5 T C -0.064 174.700 174.700 0.106 0.000 0.988 5 T CA -0.614 61.537 62.100 0.084 0.000 0.957 5 T CB 1.452 70.363 68.868 0.073 0.000 0.930 5 T HN 0.464 nan 8.240 nan 0.000 0.443 6 Q N 1.262 121.133 119.800 0.118 0.000 2.237 6 Q HA 0.383 4.722 4.340 -0.001 0.000 0.219 6 Q C 1.355 177.439 176.000 0.139 0.000 0.999 6 Q CA -0.551 55.346 55.803 0.155 0.000 0.959 6 Q CB 1.133 29.970 28.738 0.166 0.000 1.173 6 Q HN 0.644 nan 8.270 nan 0.000 0.527 7 S N 0.339 116.135 115.700 0.160 0.000 2.315 7 S HA 0.093 4.562 4.470 -0.001 0.000 0.211 7 S C -1.813 172.841 174.600 0.089 0.000 1.029 7 S CA 0.277 58.555 58.200 0.130 0.000 0.956 7 S CB -0.378 62.905 63.200 0.139 0.000 0.918 7 S HN 0.562 nan 8.310 nan 0.000 0.470 8 P HA 0.404 nan 4.420 nan 0.000 0.307 8 P C 0.695 178.035 177.300 0.066 0.000 1.412 8 P CA -0.312 62.826 63.100 0.063 0.000 0.985 8 P CB 1.342 33.072 31.700 0.050 0.000 1.098 9 G N 3.352 112.189 108.800 0.061 0.000 2.649 9 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.220 9 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.220 9 G C 0.250 175.184 174.900 0.057 0.000 1.189 9 G CA 1.047 46.182 45.100 0.057 0.000 0.777 9 G HN 0.571 nan 8.290 nan 0.000 0.602 10 T N -0.406 114.185 114.554 0.061 0.000 2.863 10 T HA 0.604 4.954 4.350 -0.001 0.000 0.285 10 T C -1.112 173.629 174.700 0.068 0.000 1.009 10 T CA -0.410 61.733 62.100 0.071 0.000 0.989 10 T CB 2.305 71.220 68.868 0.079 0.000 1.004 10 T HN 0.200 nan 8.240 nan 0.000 0.455 11 L N 2.446 123.714 121.223 0.075 0.000 2.438 11 L HA 0.757 5.096 4.340 -0.001 0.000 0.270 11 L C -0.871 176.047 176.870 0.080 0.000 0.972 11 L CA -0.376 54.500 54.840 0.060 0.000 0.831 11 L CB 1.773 43.852 42.059 0.034 0.000 1.273 11 L HN 0.674 nan 8.230 nan 0.000 0.405 12 S N 5.771 121.515 115.700 0.074 0.000 2.707 12 S HA 0.841 5.310 4.470 -0.001 0.000 0.303 12 S C -1.118 173.521 174.600 0.065 0.000 1.132 12 S CA -0.449 57.806 58.200 0.092 0.000 1.046 12 S CB 0.807 64.073 63.200 0.111 0.000 1.004 12 S HN 0.511 nan 8.310 nan 0.000 0.483 13 L N 2.239 123.495 121.223 0.055 0.000 2.397 13 L HA 0.701 5.040 4.340 -0.001 0.000 0.251 13 L C 0.160 177.041 176.870 0.018 0.000 1.064 13 L CA -1.059 53.798 54.840 0.030 0.000 0.859 13 L CB 1.141 43.203 42.059 0.005 0.000 1.468 13 L HN 0.449 nan 8.230 nan 0.000 0.411 14 S N -0.095 115.605 115.700 0.001 0.000 2.632 14 S HA 0.696 5.165 4.470 -0.001 0.000 0.267 14 S C 0.097 174.679 174.600 -0.031 0.000 1.276 14 S CA -0.338 57.851 58.200 -0.020 0.000 0.998 14 S CB 1.300 64.489 63.200 -0.018 0.000 0.953 14 S HN 0.820 nan 8.310 nan 0.000 0.547 15 A N 0.347 123.141 122.820 -0.043 0.000 2.498 15 A HA 0.517 4.837 4.320 -0.001 0.000 0.239 15 A C 1.477 179.034 177.584 -0.045 0.000 1.068 15 A CA 0.299 52.309 52.037 -0.045 0.000 0.766 15 A CB -1.042 17.929 19.000 -0.049 0.000 1.003 15 A HN 1.729 nan 8.150 nan 0.000 0.497 16 G N 1.195 109.964 108.800 -0.053 0.000 2.258 16 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.233 16 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.233 16 G C 0.185 175.050 174.900 -0.058 0.000 1.006 16 G CA 0.416 45.484 45.100 -0.054 0.000 0.620 16 G HN 0.865 nan 8.290 nan 0.000 0.511 17 E N 0.532 120.700 120.200 -0.054 0.000 2.391 17 E HA 0.433 4.783 4.350 -0.001 0.000 0.255 17 E C 0.584 177.138 176.600 -0.077 0.000 1.187 17 E CA -0.528 55.840 56.400 -0.055 0.000 0.941 17 E CB 0.714 30.390 29.700 -0.040 0.000 1.010 17 E HN 0.428 nan 8.360 nan 0.000 0.458 18 R N 0.417 120.871 120.500 -0.076 0.000 2.312 18 R HA 0.489 4.829 4.340 -0.001 0.000 0.311 18 R C -1.376 174.863 176.300 -0.101 0.000 1.004 18 R CA -0.366 55.675 56.100 -0.099 0.000 0.902 18 R CB 1.041 31.290 30.300 -0.086 0.000 1.073 18 R HN 0.480 nan 8.270 nan 0.000 0.457 19 A N 3.234 125.970 122.820 -0.139 0.000 2.304 19 A HA 0.464 4.783 4.320 -0.001 0.000 0.323 19 A C -0.838 176.650 177.584 -0.159 0.000 1.195 19 A CA -0.537 51.413 52.037 -0.143 0.000 0.826 19 A CB 1.686 20.577 19.000 -0.182 0.000 1.184 19 A HN 0.723 nan 8.150 nan 0.000 0.496 20 T N 3.358 117.839 114.554 -0.121 0.000 2.833 20 T HA 0.524 4.873 4.350 -0.001 0.000 0.297 20 T C -0.903 173.740 174.700 -0.096 0.000 1.015 20 T CA -0.077 61.954 62.100 -0.115 0.000 0.963 20 T CB 0.176 69.003 68.868 -0.069 0.000 0.955 20 T HN 0.384 nan 8.240 nan 0.000 0.449 21 L N 3.539 124.674 121.223 -0.147 0.000 2.313 21 L HA 0.666 5.005 4.340 -0.001 0.000 0.283 21 L C 0.623 177.522 176.870 0.049 0.000 1.013 21 L CA -0.500 54.302 54.840 -0.063 0.000 0.816 21 L CB 1.718 43.699 42.059 -0.131 0.000 1.236 21 L HN 0.667 nan 8.230 nan 0.000 0.419 22 S N 1.141 116.958 115.700 0.195 0.000 2.681 22 S HA 0.797 5.267 4.470 -0.001 0.000 0.299 22 S C -0.617 174.252 174.600 0.449 0.000 1.113 22 S CA -0.736 57.650 58.200 0.310 0.000 1.013 22 S CB 1.927 65.236 63.200 0.181 0.000 1.076 22 S HN 0.726 nan 8.310 nan 0.000 0.534 23 c N 1.688 120.550 118.600 0.438 0.000 2.516 23 c HA 0.702 5.271 4.570 -0.001 0.000 0.338 23 c C -0.968 173.274 174.090 0.254 0.000 1.132 23 c CA -0.418 56.078 56.329 0.278 0.000 1.310 23 c CB 0.319 42.864 42.510 0.058 0.000 1.898 23 c HN 1.047 nan 8.230 nan 0.000 0.452 24 R N 3.976 124.579 120.500 0.172 0.000 2.439 24 R HA 0.706 5.045 4.340 -0.001 0.000 0.310 24 R C -0.304 176.067 176.300 0.119 0.000 0.955 24 R CA -0.207 55.985 56.100 0.153 0.000 0.853 24 R CB 1.885 32.251 30.300 0.109 0.000 1.171 24 R HN 0.838 nan 8.270 nan 0.000 0.449 25 A N 1.171 124.074 122.820 0.137 0.000 2.304 25 A HA 0.225 4.545 4.320 -0.001 0.000 0.301 25 A C 1.096 178.720 177.584 0.066 0.000 1.132 25 A CA -0.507 51.586 52.037 0.093 0.000 0.819 25 A CB 0.816 19.885 19.000 0.115 0.000 1.094 25 A HN 0.880 nan 8.150 nan 0.000 0.492 26 S N 1.055 116.779 115.700 0.041 0.000 2.584 26 S HA -0.022 4.448 4.470 -0.001 0.000 0.240 26 S C 0.891 175.506 174.600 0.026 0.000 0.975 26 S CA 0.992 59.209 58.200 0.029 0.000 0.949 26 S CB -0.357 62.853 63.200 0.017 0.000 0.761 26 S HN 0.709 nan 8.310 nan 0.000 0.536 27 S N 0.420 116.148 115.700 0.047 0.000 2.541 27 S HA 0.649 5.118 4.470 -0.001 0.000 0.283 27 S C -0.710 173.945 174.600 0.091 0.000 1.196 27 S CA -0.595 57.649 58.200 0.073 0.000 1.062 27 S CB 1.107 64.339 63.200 0.052 0.000 1.009 27 S HN 0.268 nan 8.310 nan 0.000 0.502 28 V N 3.109 123.122 119.914 0.165 0.000 2.760 28 V HA 0.471 4.590 4.120 -0.001 0.000 0.309 28 V C 0.101 176.353 176.094 0.262 0.000 1.077 28 V CA -0.994 61.411 62.300 0.176 0.000 0.910 28 V CB 1.836 33.749 31.823 0.150 0.000 1.008 28 V HN 0.852 nan 8.190 nan 0.000 0.424 29 S N 2.074 117.930 115.700 0.259 0.000 2.564 29 S HA 0.143 4.613 4.470 -0.001 0.000 0.278 29 S C 1.378 176.126 174.600 0.247 0.000 1.333 29 S CA 0.101 58.475 58.200 0.290 0.000 1.048 29 S CB 1.098 64.530 63.200 0.387 0.000 0.900 29 S HN 0.814 nan 8.310 nan 0.000 0.505 30 S N 4.334 120.154 115.700 0.200 0.000 2.442 30 S HA -0.041 4.429 4.470 -0.001 0.000 0.236 30 S C 1.845 176.426 174.600 -0.032 0.000 1.007 30 S CA 0.564 58.854 58.200 0.151 0.000 0.965 30 S CB -0.210 63.119 63.200 0.215 0.000 0.773 30 S HN 0.717 nan 8.310 nan 0.000 0.504 31 R N -0.177 120.216 120.500 -0.178 0.000 2.193 31 R HA -0.081 4.259 4.340 -0.001 0.000 0.229 31 R C 0.844 176.884 176.300 -0.433 0.000 1.110 31 R CA 1.190 57.053 56.100 -0.396 0.000 0.988 31 R CB -0.104 29.786 30.300 -0.684 0.000 0.871 31 R HN 0.537 nan 8.270 nan 0.000 0.458 32 Y N -1.102 119.199 120.300 0.002 0.000 2.458 32 Y HA 0.146 4.696 4.550 -0.001 0.000 0.256 32 Y C 0.153 175.994 175.900 -0.099 0.000 1.159 32 Y CA -0.660 57.434 58.100 -0.010 0.000 1.261 32 Y CB 0.526 38.989 38.460 0.004 0.000 1.119 32 Y HN -0.037 nan 8.280 nan 0.000 0.524 33 L N 1.085 122.246 121.223 -0.103 0.000 2.289 33 L HA 0.790 5.130 4.340 -0.001 0.000 0.285 33 L C -0.229 176.522 176.870 -0.199 0.000 1.049 33 L CA -0.371 54.291 54.840 -0.297 0.000 0.804 33 L CB 0.709 42.336 42.059 -0.719 0.000 1.195 33 L HN 0.015 nan 8.230 nan 0.000 0.428 34 A N 3.886 126.578 122.820 -0.213 0.000 2.515 34 A HA 0.806 5.126 4.320 -0.001 0.000 0.296 34 A C -2.036 175.394 177.584 -0.256 0.000 1.094 34 A CA -0.575 51.377 52.037 -0.141 0.000 0.718 34 A CB 0.794 19.759 19.000 -0.059 0.000 1.307 34 A HN 0.734 nan 8.150 nan 0.000 0.408 35 W N -0.529 120.676 121.300 -0.158 0.000 2.761 35 W HA 0.706 5.366 4.660 -0.001 0.000 0.340 35 W C -1.173 175.196 176.519 -0.251 0.000 1.072 35 W CA -0.008 57.327 57.345 -0.017 0.000 1.215 35 W CB 1.545 31.031 29.460 0.043 0.000 1.420 35 W HN 0.614 nan 8.180 nan 0.000 0.519 36 Y N 0.711 121.273 120.300 0.437 0.000 2.512 36 Y HA 0.361 4.910 4.550 -0.001 0.000 0.348 36 Y C -0.233 175.788 175.900 0.202 0.000 0.990 36 Y CA -1.394 56.868 58.100 0.270 0.000 1.033 36 Y CB 2.277 40.873 38.460 0.227 0.000 1.259 36 Y HN 0.270 nan 8.280 nan 0.000 0.461 37 Q N 2.855 122.747 119.800 0.153 0.000 2.348 37 Q HA 0.301 4.641 4.340 -0.001 0.000 0.265 37 Q C -1.466 174.444 176.000 -0.150 0.000 0.998 37 Q CA -0.780 54.900 55.803 -0.205 0.000 0.831 37 Q CB 1.639 30.245 28.738 -0.220 0.000 1.251 37 Q HN 0.801 nan 8.270 nan 0.000 0.456 38 Q N 4.313 123.981 119.800 -0.220 0.000 2.394 38 Q HA 0.306 4.646 4.340 -0.001 0.000 0.259 38 Q C -1.129 174.743 176.000 -0.214 0.000 1.021 38 Q CA -0.454 55.274 55.803 -0.125 0.000 0.805 38 Q CB 1.097 29.839 28.738 0.007 0.000 1.226 38 Q HN 0.465 nan 8.270 nan 0.000 0.476 39 K N 3.813 124.117 120.400 -0.160 0.000 2.202 39 K HA 0.326 4.646 4.320 -0.001 0.000 0.264 39 K C -2.391 174.153 176.600 -0.093 0.000 1.010 39 K CA -1.753 54.447 56.287 -0.145 0.000 0.940 39 K CB 0.467 32.932 32.500 -0.058 0.000 0.983 39 K HN 0.437 nan 8.250 nan 0.000 0.475 40 P HA -0.012 nan 4.420 nan 0.000 0.267 40 P C 0.447 177.754 177.300 0.012 0.000 1.205 40 P CA 0.617 63.714 63.100 -0.005 0.000 0.765 40 P CB 0.569 32.323 31.700 0.091 0.000 0.828 41 G N 1.754 110.556 108.800 0.003 0.000 2.199 41 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.254 41 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.254 41 G C 0.044 174.938 174.900 -0.010 0.000 0.982 41 G CA -0.222 44.880 45.100 0.002 0.000 0.632 41 G HN 0.571 nan 8.290 nan 0.000 0.529 42 Q N -0.151 119.637 119.800 -0.020 0.000 2.359 42 Q HA 0.747 5.087 4.340 -0.001 0.000 0.275 42 Q C 0.380 176.356 176.000 -0.039 0.000 1.082 42 Q CA -0.389 55.399 55.803 -0.025 0.000 0.849 42 Q CB 1.924 30.649 28.738 -0.021 0.000 1.377 42 Q HN 0.706 nan 8.270 nan 0.000 0.452 43 A N 1.661 124.457 122.820 -0.040 0.000 2.406 43 A HA 0.406 4.726 4.320 -0.001 0.000 0.243 43 A C -2.209 175.348 177.584 -0.044 0.000 1.082 43 A CA -0.901 51.103 52.037 -0.055 0.000 0.786 43 A CB -0.539 18.432 19.000 -0.048 0.000 1.029 43 A HN 0.378 nan 8.150 nan 0.000 0.495 44 P HA 0.272 nan 4.420 nan 0.000 0.269 44 P C -0.444 176.899 177.300 0.072 0.000 1.215 44 P CA -0.020 63.078 63.100 -0.004 0.000 0.780 44 P CB 0.428 32.077 31.700 -0.084 0.000 0.898 45 R N 2.138 122.716 120.500 0.131 0.000 2.534 45 R HA 0.446 4.785 4.340 -0.001 0.000 0.301 45 R C -0.878 175.548 176.300 0.210 0.000 0.961 45 R CA -1.112 55.066 56.100 0.129 0.000 0.871 45 R CB 0.676 30.995 30.300 0.032 0.000 1.170 45 R HN 0.334 nan 8.270 nan 0.000 0.446 46 L N 4.894 126.231 121.223 0.191 0.000 2.513 46 L HA 0.048 4.388 4.340 -0.001 0.000 0.272 46 L C -0.255 176.554 176.870 -0.102 0.000 1.187 46 L CA 0.457 55.270 54.840 -0.046 0.000 0.895 46 L CB 0.747 42.802 42.059 -0.007 0.000 1.147 46 L HN 0.826 nan 8.230 nan 0.000 0.483 47 L N 5.686 126.798 121.223 -0.185 0.000 2.356 47 L HA 0.407 4.746 4.340 -0.001 0.000 0.193 47 L C 0.084 176.904 176.870 -0.083 0.000 1.087 47 L CA 0.841 55.590 54.840 -0.152 0.000 0.817 47 L CB 0.203 42.186 42.059 -0.127 0.000 1.035 47 L HN 0.484 nan 8.230 nan 0.000 0.482 48 I N -0.356 120.200 120.570 -0.024 0.000 2.533 48 I HA 0.262 4.432 4.170 -0.001 0.000 0.290 48 I C -1.028 175.114 176.117 0.042 0.000 1.056 48 I CA -0.732 60.578 61.300 0.017 0.000 1.057 48 I CB 1.496 39.572 38.000 0.126 0.000 1.240 48 I HN 0.148 nan 8.210 nan 0.000 0.423 49 Y N 1.404 121.688 120.300 -0.027 0.000 2.562 49 Y HA 0.762 5.311 4.550 -0.001 0.000 0.343 49 Y C 0.882 176.771 175.900 -0.018 0.000 1.025 49 Y CA -1.293 56.779 58.100 -0.047 0.000 1.082 49 Y CB 1.313 39.737 38.460 -0.060 0.000 1.264 49 Y HN 0.799 nan 8.280 nan 0.000 0.478 50 G N 0.807 109.660 108.800 0.088 0.000 2.305 50 G HA2 0.045 4.005 3.960 -0.001 0.000 0.287 50 G HA3 0.045 4.005 3.960 -0.001 0.000 0.287 50 G C 0.901 175.779 174.900 -0.037 0.000 1.036 50 G CA 1.359 46.455 45.100 -0.007 0.000 0.887 50 G HN 2.323 nan 8.290 nan 0.000 0.505 51 A N -2.199 120.622 122.820 0.001 0.000 1.693 51 A HA -0.150 4.170 4.320 -0.001 0.000 0.227 51 A C 2.293 179.963 177.584 0.145 0.000 0.457 51 A CA 3.055 55.163 52.037 0.119 0.000 1.106 51 A CB -1.783 17.344 19.000 0.212 0.000 1.453 51 A HN 2.457 nan 8.150 nan 0.000 0.714 52 S N -1.336 114.375 115.700 0.018 0.000 2.780 52 S HA 0.567 5.037 4.470 -0.001 0.000 0.248 52 S C 0.214 174.730 174.600 -0.140 0.000 1.036 52 S CA 0.990 59.180 58.200 -0.018 0.000 1.061 52 S CB 0.253 63.459 63.200 0.010 0.000 1.037 52 S HN 1.099 nan 8.310 nan 0.000 0.584 53 S N 2.634 118.137 115.700 -0.328 0.000 2.465 53 S HA 0.405 4.875 4.470 -0.001 0.000 0.279 53 S C -0.098 174.168 174.600 -0.557 0.000 1.201 53 S CA -0.605 57.256 58.200 -0.565 0.000 1.053 53 S CB 0.848 63.389 63.200 -1.099 0.000 0.953 53 S HN 0.521 nan 8.310 nan 0.000 0.488 54 R N 2.548 122.892 120.500 -0.260 0.000 2.347 54 R HA 0.401 4.741 4.340 -0.001 0.000 0.304 54 R C 0.351 176.660 176.300 0.015 0.000 1.072 54 R CA -0.344 55.697 56.100 -0.098 0.000 0.980 54 R CB 0.223 30.511 30.300 -0.020 0.000 0.986 54 R HN 0.734 nan 8.270 nan 0.000 0.448 55 A N 3.366 126.246 122.820 0.100 0.000 2.507 55 A HA 0.089 4.408 4.320 -0.001 0.000 0.235 55 A C 0.258 177.911 177.584 0.115 0.000 1.070 55 A CA 0.139 52.303 52.037 0.211 0.000 0.768 55 A CB 0.097 19.168 19.000 0.118 0.000 1.011 55 A HN 0.874 nan 8.150 nan 0.000 0.502 56 T N -0.679 113.938 114.554 0.106 0.000 2.926 56 T HA 0.457 4.807 4.350 -0.001 0.000 0.307 56 T C 1.340 176.064 174.700 0.040 0.000 1.059 56 T CA 0.436 62.574 62.100 0.064 0.000 1.122 56 T CB 0.956 69.853 68.868 0.048 0.000 0.972 56 T HN 2.455 nan 8.240 nan 0.000 0.545 57 G N 1.761 110.583 108.800 0.036 0.000 2.267 57 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 57 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 57 G C 0.198 175.118 174.900 0.033 0.000 0.998 57 G CA 0.039 45.157 45.100 0.030 0.000 0.620 57 G HN 0.800 nan 8.290 nan 0.000 0.529 58 I N 2.621 123.208 120.570 0.028 0.000 2.471 58 I HA 0.269 4.439 4.170 -0.001 0.000 0.286 58 I C -1.708 174.466 176.117 0.096 0.000 1.079 58 I CA -2.855 58.458 61.300 0.022 0.000 1.398 58 I CB 0.351 38.321 38.000 -0.050 0.000 1.403 58 I HN -0.099 nan 8.210 nan 0.000 0.530 59 P HA 0.002 nan 4.420 nan 0.000 0.262 59 P C 0.268 177.710 177.300 0.237 0.000 1.182 59 P CA -0.005 63.216 63.100 0.201 0.000 0.761 59 P CB 0.368 32.222 31.700 0.257 0.000 0.795 60 D N 3.191 123.662 120.400 0.118 0.000 2.378 60 D HA -0.135 4.504 4.640 -0.001 0.000 0.227 60 D C 1.114 177.437 176.300 0.038 0.000 1.012 60 D CA 0.431 54.480 54.000 0.082 0.000 0.905 60 D CB -0.480 40.343 40.800 0.038 0.000 0.895 60 D HN 0.469 nan 8.370 nan 0.000 0.532 61 R N -0.543 119.952 120.500 -0.008 0.000 2.323 61 R HA 0.108 4.447 4.340 -0.001 0.000 0.198 61 R C -0.327 175.786 176.300 -0.311 0.000 0.988 61 R CA -0.039 55.959 56.100 -0.170 0.000 1.041 61 R CB -0.519 29.635 30.300 -0.244 0.000 0.926 61 R HN 0.015 nan 8.270 nan 0.000 0.476 62 F N 1.515 121.429 119.950 -0.060 0.000 2.421 62 F HA 0.376 4.903 4.527 -0.001 0.000 0.337 62 F C 0.389 176.130 175.800 -0.098 0.000 1.105 62 F CA -0.525 57.420 58.000 -0.092 0.000 1.049 62 F CB 1.884 40.844 39.000 -0.068 0.000 1.139 62 F HN 0.063 nan 8.300 nan 0.000 0.479 63 S N 1.219 116.940 115.700 0.036 0.000 2.564 63 S HA 0.901 5.370 4.470 -0.001 0.000 0.274 63 S C -0.729 173.832 174.600 -0.066 0.000 1.124 63 S CA -0.817 57.374 58.200 -0.015 0.000 0.869 63 S CB 1.689 64.869 63.200 -0.034 0.000 1.105 63 S HN 0.928 nan 8.310 nan 0.000 0.472 64 G N 0.478 109.258 108.800 -0.033 0.000 2.473 64 G HA2 0.789 4.748 3.960 -0.001 0.000 0.321 64 G HA3 0.789 4.748 3.960 -0.001 0.000 0.321 64 G C -0.627 174.315 174.900 0.070 0.000 1.200 64 G CA -0.470 44.637 45.100 0.011 0.000 0.963 64 G HN 1.728 nan 8.290 nan 0.000 0.483 65 S N -1.280 114.516 115.700 0.159 0.000 2.636 65 S HA 0.898 5.367 4.470 -0.001 0.000 0.268 65 S C -0.044 174.681 174.600 0.210 0.000 1.159 65 S CA 0.118 58.400 58.200 0.137 0.000 0.815 65 S CB 1.324 64.555 63.200 0.052 0.000 1.130 65 S HN 2.688 nan 8.310 nan 0.000 0.471 66 G N 0.056 108.892 108.800 0.060 0.000 2.661 66 G HA2 0.433 4.393 3.960 -0.001 0.000 0.685 66 G HA3 0.433 4.393 3.960 -0.001 0.000 0.685 66 G C -0.383 174.299 174.900 -0.363 0.000 1.298 66 G CA 0.218 45.215 45.100 -0.170 0.000 0.855 66 G HN 2.499 nan 8.290 nan 0.000 0.560 67 S N -1.634 113.574 115.700 -0.820 0.000 2.656 67 S HA 0.933 5.402 4.470 -0.001 0.000 0.265 67 S C 1.286 175.544 174.600 -0.570 0.000 1.132 67 S CA 0.655 58.468 58.200 -0.645 0.000 0.819 67 S CB 1.137 64.284 63.200 -0.089 0.000 1.119 67 S HN 3.092 nan 8.310 nan 0.000 0.476 68 G N 1.255 109.991 108.800 -0.107 0.000 4.610 68 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.323 68 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.323 68 G C 1.024 175.956 174.900 0.053 0.000 1.377 68 G CA 1.933 47.023 45.100 -0.015 0.000 1.023 68 G HN 2.240 nan 8.290 nan 0.000 0.755 69 T N -2.933 111.584 114.554 -0.062 0.000 2.964 69 T HA 0.427 4.776 4.350 -0.001 0.000 0.250 69 T C 0.135 174.860 174.700 0.042 0.000 0.982 69 T CA 1.158 63.295 62.100 0.062 0.000 0.959 69 T CB 0.762 69.653 68.868 0.038 0.000 1.141 69 T HN 0.398 nan 8.240 nan 0.000 0.494 70 D N 0.930 121.206 120.400 -0.207 0.000 2.256 70 D HA 0.671 5.310 4.640 -0.001 0.000 0.240 70 D C -1.358 174.714 176.300 -0.380 0.000 1.062 70 D CA -0.281 53.641 54.000 -0.130 0.000 0.832 70 D CB 1.105 41.860 40.800 -0.075 0.000 1.135 70 D HN 0.258 nan 8.370 nan 0.000 0.484 71 F N 0.252 120.295 119.950 0.154 0.000 2.588 71 F HA 0.577 5.104 4.527 -0.001 0.000 0.314 71 F C 0.288 176.310 175.800 0.370 0.000 1.069 71 F CA -0.678 57.468 58.000 0.242 0.000 0.931 71 F CB 2.426 41.579 39.000 0.254 0.000 1.260 71 F HN -0.060 nan 8.300 nan 0.000 0.465 72 T N 3.188 118.046 114.554 0.507 0.000 2.928 72 T HA 0.435 4.784 4.350 -0.001 0.000 0.296 72 T C -1.534 173.113 174.700 -0.087 0.000 1.000 72 T CA -0.439 61.797 62.100 0.226 0.000 0.989 72 T CB 1.523 70.436 68.868 0.075 0.000 1.005 72 T HN 0.393 nan 8.240 nan 0.000 0.442 73 L N 3.906 124.728 121.223 -0.669 0.000 2.292 73 L HA 0.723 5.063 4.340 -0.001 0.000 0.284 73 L C -0.354 176.234 176.870 -0.469 0.000 1.065 73 L CA 0.369 54.648 54.840 -0.935 0.000 0.806 73 L CB 0.898 41.911 42.059 -1.743 0.000 1.175 73 L HN 0.684 nan 8.230 nan 0.000 0.431 74 T N 6.224 120.593 114.554 -0.308 0.000 2.879 74 T HA 0.586 4.935 4.350 -0.001 0.000 0.290 74 T C -0.291 174.269 174.700 -0.234 0.000 0.993 74 T CA -0.233 61.731 62.100 -0.228 0.000 0.975 74 T CB 1.023 69.798 68.868 -0.154 0.000 0.981 74 T HN 0.435 nan 8.240 nan 0.000 0.439 75 I N 2.786 123.183 120.570 -0.288 0.000 2.355 75 I HA 0.226 4.395 4.170 -0.001 0.000 0.288 75 I C 1.609 177.555 176.117 -0.286 0.000 0.999 75 I CA -0.707 60.351 61.300 -0.403 0.000 1.163 75 I CB 1.745 39.445 38.000 -0.500 0.000 1.316 75 I HN 0.800 nan 8.210 nan 0.000 0.454 76 S N 5.581 121.128 115.700 -0.256 0.000 2.355 76 S HA -0.062 4.408 4.470 -0.001 0.000 0.222 76 S C 1.191 175.698 174.600 -0.156 0.000 1.031 76 S CA 0.702 58.799 58.200 -0.171 0.000 0.993 76 S CB 0.053 63.171 63.200 -0.137 0.000 0.859 76 S HN 0.690 nan 8.310 nan 0.000 0.453 77 R N 1.176 121.567 120.500 -0.181 0.000 2.415 77 R HA 0.480 4.819 4.340 -0.001 0.000 0.292 77 R C -1.462 174.743 176.300 -0.157 0.000 1.295 77 R CA -0.366 55.650 56.100 -0.140 0.000 1.137 77 R CB 1.360 31.595 30.300 -0.108 0.000 1.135 77 R HN 0.206 nan 8.270 nan 0.000 0.560 78 V N 4.171 124.001 119.914 -0.140 0.000 2.694 78 V HA -0.039 4.080 4.120 -0.001 0.000 0.306 78 V C 0.546 176.596 176.094 -0.074 0.000 1.054 78 V CA 0.713 62.942 62.300 -0.120 0.000 1.161 78 V CB 0.902 32.676 31.823 -0.082 0.000 0.916 78 V HN 0.615 nan 8.190 nan 0.000 0.490 79 E N 5.951 126.124 120.200 -0.045 0.000 2.249 79 E HA 0.363 4.713 4.350 -0.001 0.000 0.263 79 E C -1.825 174.787 176.600 0.018 0.000 0.950 79 E CA -2.219 54.174 56.400 -0.012 0.000 0.827 79 E CB 1.136 30.840 29.700 0.007 0.000 1.220 79 E HN 0.270 nan 8.360 nan 0.000 0.411 80 P HA -0.143 nan 4.420 nan 0.000 0.218 80 P C 0.823 178.153 177.300 0.051 0.000 1.149 80 P CA 1.302 64.397 63.100 -0.007 0.000 0.817 80 P CB 0.366 32.043 31.700 -0.038 0.000 0.785 81 E N -0.976 119.272 120.200 0.080 0.000 2.444 81 E HA -0.015 4.334 4.350 -0.001 0.000 0.191 81 E C 0.111 176.825 176.600 0.190 0.000 1.041 81 E CA 0.296 56.774 56.400 0.130 0.000 0.883 81 E CB -0.683 29.073 29.700 0.092 0.000 1.024 81 E HN 0.136 nan 8.360 nan 0.000 0.470 82 D N 0.846 121.368 120.400 0.204 0.000 2.352 82 D HA -0.003 4.636 4.640 -0.001 0.000 0.232 82 D C -0.205 176.304 176.300 0.348 0.000 1.055 82 D CA 0.007 54.183 54.000 0.294 0.000 0.891 82 D CB -0.571 40.356 40.800 0.211 0.000 0.897 82 D HN 0.191 nan 8.370 nan 0.000 0.529 83 F N 1.815 121.843 119.950 0.131 0.000 2.519 83 F HA 0.342 4.868 4.527 -0.001 0.000 0.375 83 F C 0.140 175.991 175.800 0.085 0.000 1.084 83 F CA -0.566 57.499 58.000 0.107 0.000 1.147 83 F CB -0.022 38.996 39.000 0.031 0.000 1.088 83 F HN -0.059 nan 8.300 nan 0.000 0.555 84 A N 4.527 127.078 122.820 -0.448 0.000 2.540 84 A HA 0.652 4.971 4.320 -0.001 0.000 0.291 84 A C -1.760 175.525 177.584 -0.497 0.000 1.083 84 A CA -0.754 50.920 52.037 -0.604 0.000 0.650 84 A CB 0.612 19.253 19.000 -0.597 0.000 1.292 84 A HN 0.477 nan 8.150 nan 0.000 0.435 85 V N 0.281 119.897 119.914 -0.497 0.000 2.539 85 V HA 0.549 4.669 4.120 -0.001 0.000 0.292 85 V C -1.170 174.607 176.094 -0.528 0.000 1.045 85 V CA -0.171 61.905 62.300 -0.373 0.000 0.945 85 V CB 0.994 32.627 31.823 -0.316 0.000 0.993 85 V HN 0.679 nan 8.190 nan 0.000 0.464 86 Y N 3.005 123.154 120.300 -0.251 0.000 2.331 86 Y HA 0.625 5.175 4.550 -0.001 0.000 0.334 86 Y C -0.687 175.180 175.900 -0.056 0.000 0.960 86 Y CA -0.634 57.452 58.100 -0.023 0.000 1.130 86 Y CB 1.613 40.132 38.460 0.099 0.000 1.164 86 Y HN 0.526 nan 8.280 nan 0.000 0.458 87 Y N 2.023 122.578 120.300 0.425 0.000 2.364 87 Y HA 0.512 5.062 4.550 -0.001 0.000 0.340 87 Y C 0.175 176.294 175.900 0.363 0.000 0.975 87 Y CA -1.421 56.891 58.100 0.353 0.000 1.089 87 Y CB 1.250 39.851 38.460 0.236 0.000 1.192 87 Y HN 0.712 nan 8.280 nan 0.000 0.454 88 c N 2.691 121.374 118.600 0.139 0.000 2.405 88 c HA 0.764 5.333 4.570 -0.001 0.000 0.365 88 c C -0.394 173.650 174.090 -0.078 0.000 1.233 88 c CA -0.578 55.480 56.329 -0.453 0.000 2.230 88 c CB 0.994 42.755 42.510 -1.249 0.000 2.443 88 c HN 0.857 nan 8.230 nan 0.000 0.556 89 Q N 1.949 121.663 119.800 -0.144 0.000 2.416 89 Q HA 0.632 4.972 4.340 -0.001 0.000 0.281 89 Q C -1.588 174.275 176.000 -0.228 0.000 1.067 89 Q CA -0.070 55.617 55.803 -0.194 0.000 0.809 89 Q CB 2.542 31.152 28.738 -0.214 0.000 1.418 89 Q HN 1.037 nan 8.270 nan 0.000 0.411 90 Q N 1.656 121.309 119.800 -0.244 0.000 2.416 90 Q HA 0.525 4.864 4.340 -0.001 0.000 0.281 90 Q C -2.128 173.834 176.000 -0.064 0.000 1.067 90 Q CA -0.788 54.936 55.803 -0.132 0.000 0.809 90 Q CB 1.712 30.360 28.738 -0.151 0.000 1.418 90 Q HN 0.550 nan 8.270 nan 0.000 0.411 91 Y N 1.495 121.728 120.300 -0.112 0.000 2.326 91 Y HA 0.689 5.239 4.550 -0.001 0.000 0.331 91 Y C -1.808 173.950 175.900 -0.237 0.000 0.962 91 Y CA -0.711 57.305 58.100 -0.140 0.000 1.167 91 Y CB 1.683 40.104 38.460 -0.066 0.000 1.148 91 Y HN 0.930 nan 8.280 nan 0.000 0.463 92 D N 4.126 124.083 120.400 -0.738 0.000 2.837 92 D HA 0.204 4.844 4.640 -0.001 0.000 0.220 92 D C -0.836 175.088 176.300 -0.628 0.000 1.236 92 D CA -0.326 53.260 54.000 -0.690 0.000 0.838 92 D CB 1.189 41.747 40.800 -0.403 0.000 1.647 92 D HN 0.553 nan 8.370 nan 0.000 0.486 93 N N 2.376 120.759 118.700 -0.528 0.000 2.758 93 N HA -0.257 4.482 4.740 -0.001 0.000 0.248 93 N C -0.478 174.824 175.510 -0.346 0.000 1.076 93 N CA 1.544 54.389 53.050 -0.342 0.000 0.696 93 N CB -1.390 36.956 38.487 -0.235 0.000 0.979 93 N HN 0.530 nan 8.380 nan 0.000 0.550 94 S N -3.735 111.661 115.700 -0.507 0.000 3.261 94 S HA -0.194 4.275 4.470 -0.001 0.000 0.287 94 S C -0.162 174.341 174.600 -0.162 0.000 1.281 94 S CA 0.909 58.956 58.200 -0.255 0.000 1.053 94 S CB -1.364 61.790 63.200 -0.078 0.000 1.251 94 S HN 0.548 nan 8.310 nan 0.000 0.659 95 V N 0.593 120.284 119.914 -0.372 0.000 2.760 95 V HA 0.585 4.705 4.120 -0.001 0.000 0.309 95 V C -0.087 175.945 176.094 -0.102 0.000 1.077 95 V CA -0.627 61.596 62.300 -0.128 0.000 0.910 95 V CB 1.982 33.737 31.823 -0.115 0.000 1.008 95 V HN 0.534 nan 8.190 nan 0.000 0.424 96 C N 5.559 124.894 119.300 0.058 0.000 2.271 96 C HA 0.819 5.278 4.460 -0.001 0.000 0.323 96 C C 0.546 175.420 174.990 -0.194 0.000 1.245 96 C CA -0.016 59.004 59.018 0.004 0.000 1.548 96 C CB -0.302 27.460 27.740 0.037 0.000 2.214 96 C HN 1.063 nan 8.230 nan 0.000 0.477 97 T N 3.016 117.415 114.554 -0.260 0.000 2.940 97 T HA 0.784 5.134 4.350 -0.001 0.000 0.288 97 T C -0.769 173.684 174.700 -0.412 0.000 1.033 97 T CA -0.401 61.560 62.100 -0.232 0.000 1.033 97 T CB 1.235 70.047 68.868 -0.093 0.000 1.079 97 T HN 0.504 nan 8.240 nan 0.000 0.496 98 F N -0.109 119.818 119.950 -0.040 0.000 2.556 98 F HA 0.691 5.218 4.527 -0.001 0.000 0.327 98 F C 1.218 177.035 175.800 0.028 0.000 1.059 98 F CA -0.755 57.231 58.000 -0.023 0.000 0.953 98 F CB 1.698 40.650 39.000 -0.081 0.000 1.227 98 F HN 0.991 nan 8.300 nan 0.000 0.478 99 G N 0.211 109.177 108.800 0.276 0.000 2.616 99 G HA2 0.301 4.261 3.960 -0.001 0.000 0.268 99 G HA3 0.301 4.261 3.960 -0.001 0.000 0.268 99 G C 0.260 175.352 174.900 0.321 0.000 1.213 99 G CA -0.455 44.779 45.100 0.222 0.000 0.926 99 G HN 0.594 nan 8.290 nan 0.000 0.523 100 Q N -0.342 119.596 119.800 0.229 0.000 2.444 100 Q HA 0.279 4.618 4.340 -0.001 0.000 0.206 100 Q C 0.876 177.005 176.000 0.214 0.000 0.948 100 Q CA 0.540 56.488 55.803 0.243 0.000 0.946 100 Q CB -0.651 28.176 28.738 0.149 0.000 1.027 100 Q HN 1.849 nan 8.270 nan 0.000 0.513 101 G N -0.047 108.809 108.800 0.094 0.000 2.690 101 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.686 101 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.686 101 G C -1.027 173.801 174.900 -0.120 0.000 1.277 101 G CA -0.375 44.525 45.100 -0.333 0.000 0.799 101 G HN 0.206 nan 8.290 nan 0.000 0.613 102 T N 1.691 116.191 114.554 -0.090 0.000 2.815 102 T HA 0.484 4.833 4.350 -0.001 0.000 0.289 102 T C 0.273 174.995 174.700 0.036 0.000 1.000 102 T CA -0.580 61.539 62.100 0.031 0.000 0.958 102 T CB 1.470 70.405 68.868 0.111 0.000 0.944 102 T HN 0.678 nan 8.240 nan 0.000 0.442 103 K N 3.566 123.982 120.400 0.027 0.000 2.349 103 K HA 0.330 4.649 4.320 -0.001 0.000 0.288 103 K C -0.686 175.980 176.600 0.109 0.000 1.058 103 K CA -0.658 55.652 56.287 0.038 0.000 0.953 103 K CB 0.400 32.927 32.500 0.045 0.000 0.997 103 K HN 0.358 nan 8.250 nan 0.000 0.477 104 L N 4.829 126.143 121.223 0.151 0.000 2.265 104 L HA 0.295 4.635 4.340 -0.001 0.000 0.289 104 L C -0.907 176.149 176.870 0.310 0.000 1.033 104 L CA 0.218 55.177 54.840 0.198 0.000 0.814 104 L CB 1.096 43.302 42.059 0.245 0.000 1.203 104 L HN 0.618 nan 8.230 nan 0.000 0.423 105 E N 5.266 125.643 120.200 0.295 0.000 2.207 105 E HA 0.491 4.840 4.350 -0.001 0.000 0.270 105 E C -0.989 175.741 176.600 0.217 0.000 0.927 105 E CA -0.927 55.688 56.400 0.358 0.000 0.799 105 E CB 2.173 32.045 29.700 0.286 0.000 1.172 105 E HN 0.413 nan 8.360 nan 0.000 0.404 106 I N 2.267 122.916 120.570 0.131 0.000 2.377 106 I HA 0.246 4.415 4.170 -0.001 0.000 0.293 106 I C 0.075 176.189 176.117 -0.006 0.000 0.987 106 I CA -0.704 60.612 61.300 0.028 0.000 1.185 106 I CB 1.124 39.090 38.000 -0.056 0.000 1.341 106 I HN 0.356 nan 8.210 nan 0.000 0.455 107 K N 6.673 127.073 120.400 0.000 0.000 2.143 107 K HA 0.701 5.020 4.320 -0.001 0.000 0.272 107 K C -0.200 176.314 176.600 -0.143 0.000 1.001 107 K CA -0.653 55.643 56.287 0.015 0.000 0.915 107 K CB 1.874 34.416 32.500 0.071 0.000 1.047 107 K HN 0.647 nan 8.250 nan 0.000 0.458 108 R N -1.203 119.133 120.500 -0.275 0.000 2.844 108 R HA 0.328 4.667 4.340 -0.001 0.000 0.264 108 R C -0.777 175.447 176.300 -0.127 0.000 1.077 108 R CA -1.052 54.863 56.100 -0.309 0.000 0.953 108 R CB 0.277 30.253 30.300 -0.540 0.000 1.272 108 R HN 0.603 nan 8.270 nan 0.000 0.447 109 T N -0.869 113.641 114.554 -0.073 0.000 2.899 109 T HA 0.307 4.656 4.350 -0.001 0.000 0.295 109 T C 0.526 175.327 174.700 0.168 0.000 1.033 109 T CA -0.739 61.392 62.100 0.051 0.000 1.084 109 T CB 0.945 69.830 68.868 0.029 0.000 0.979 109 T HN 0.331 nan 8.240 nan 0.000 0.532 110 V N 2.256 122.302 119.914 0.219 0.000 2.673 110 V HA 0.456 4.576 4.120 -0.001 0.000 0.303 110 V C 0.814 177.058 176.094 0.250 0.000 1.046 110 V CA 0.197 62.666 62.300 0.283 0.000 1.126 110 V CB -0.205 31.715 31.823 0.162 0.000 0.934 110 V HN 1.252 nan 8.190 nan 0.000 0.487 111 A N 4.379 127.407 122.820 0.348 0.000 2.398 111 A HA 0.851 5.171 4.320 -0.001 0.000 0.301 111 A C -0.117 177.678 177.584 0.352 0.000 1.041 111 A CA -0.254 51.950 52.037 0.279 0.000 0.711 111 A CB 1.469 20.601 19.000 0.220 0.000 1.240 111 A HN 1.310 nan 8.150 nan 0.000 0.420 112 A N 3.880 126.850 122.820 0.249 0.000 2.354 112 A HA 0.762 5.081 4.320 -0.001 0.000 0.269 112 A C -2.271 175.394 177.584 0.136 0.000 1.109 112 A CA -1.433 50.735 52.037 0.218 0.000 0.800 112 A CB -0.192 18.898 19.000 0.151 0.000 1.045 112 A HN 0.611 nan 8.150 nan 0.000 0.489 113 P HA 0.218 nan 4.420 nan 0.000 0.274 113 P C -0.616 176.712 177.300 0.048 0.000 1.237 113 P CA -0.183 62.952 63.100 0.059 0.000 0.793 113 P CB 0.905 32.481 31.700 -0.206 0.000 0.977 114 S N 0.546 116.318 115.700 0.120 0.000 2.429 114 S HA 0.365 4.834 4.470 -0.001 0.000 0.302 114 S C 0.132 174.760 174.600 0.046 0.000 1.115 114 S CA -0.658 57.579 58.200 0.062 0.000 1.095 114 S CB 0.665 63.995 63.200 0.216 0.000 0.987 114 S HN 0.190 nan 8.310 nan 0.000 0.474 115 V N 4.276 124.063 119.914 -0.211 0.000 2.532 115 V HA 0.620 4.739 4.120 -0.001 0.000 0.295 115 V C -0.797 175.043 176.094 -0.423 0.000 1.041 115 V CA -0.478 61.732 62.300 -0.150 0.000 0.926 115 V CB 0.704 32.432 31.823 -0.157 0.000 0.992 115 V HN 0.763 nan 8.190 nan 0.000 0.457 116 F N 3.548 123.480 119.950 -0.031 0.000 2.599 116 F HA 0.679 5.206 4.527 -0.001 0.000 0.311 116 F C -0.242 175.466 175.800 -0.153 0.000 1.076 116 F CA -0.700 57.223 58.000 -0.128 0.000 0.937 116 F CB 1.888 40.804 39.000 -0.140 0.000 1.282 116 F HN 0.276 nan 8.300 nan 0.000 0.460 117 I N 1.584 122.084 120.570 -0.117 0.000 2.689 117 I HA 0.588 4.757 4.170 -0.001 0.000 0.299 117 I C -1.785 174.168 176.117 -0.273 0.000 1.059 117 I CA -0.791 60.519 61.300 0.017 0.000 1.055 117 I CB 1.920 40.049 38.000 0.215 0.000 1.243 117 I HN 0.454 nan 8.210 nan 0.000 0.425 118 F N 6.531 126.647 119.950 0.276 0.000 2.539 118 F HA 0.527 5.053 4.527 -0.001 0.000 0.318 118 F C -2.329 173.490 175.800 0.032 0.000 1.135 118 F CA -2.077 55.986 58.000 0.105 0.000 0.915 118 F CB 1.560 40.605 39.000 0.076 0.000 1.176 118 F HN 0.205 nan 8.300 nan 0.000 0.440 119 P HA 0.246 nan 4.420 nan 0.000 0.276 119 P C -2.600 174.621 177.300 -0.132 0.000 1.244 119 P CA -1.565 61.333 63.100 -0.337 0.000 0.801 119 P CB 0.019 31.275 31.700 -0.741 0.000 1.006 120 P HA 0.025 nan 4.420 nan 0.000 0.271 120 P C -0.104 177.105 177.300 -0.152 0.000 1.216 120 P CA 0.102 63.066 63.100 -0.227 0.000 0.776 120 P CB 0.239 31.668 31.700 -0.452 0.000 0.881 121 S N 1.174 116.810 115.700 -0.107 0.000 2.593 121 S HA 0.073 4.543 4.470 -0.001 0.000 0.269 121 S C 0.860 175.426 174.600 -0.058 0.000 1.334 121 S CA -0.323 57.836 58.200 -0.068 0.000 1.015 121 S CB 0.411 63.577 63.200 -0.057 0.000 0.912 121 S HN 0.349 nan 8.310 nan 0.000 0.541 122 D N 0.771 121.153 120.400 -0.030 0.000 2.144 122 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 122 D C 1.779 178.067 176.300 -0.019 0.000 0.978 122 D CA 1.398 55.390 54.000 -0.013 0.000 0.833 122 D CB -0.414 40.386 40.800 -0.001 0.000 0.961 122 D HN 0.884 nan 8.370 nan 0.000 0.470 123 E N 0.562 120.747 120.200 -0.025 0.000 2.086 123 E HA -0.274 4.075 4.350 -0.001 0.000 0.200 123 E C 1.971 178.552 176.600 -0.033 0.000 1.012 123 E CA 1.318 57.702 56.400 -0.026 0.000 0.812 123 E CB 0.037 29.719 29.700 -0.029 0.000 0.743 123 E HN 0.271 nan 8.360 nan 0.000 0.453 124 Q N 0.007 119.777 119.800 -0.049 0.000 2.137 124 Q HA -0.092 4.247 4.340 -0.001 0.000 0.198 124 Q C 2.444 178.409 176.000 -0.058 0.000 0.960 124 Q CA 0.577 56.344 55.803 -0.060 0.000 0.847 124 Q CB 0.051 28.738 28.738 -0.085 0.000 0.915 124 Q HN 0.381 nan 8.270 nan 0.000 0.448 125 L N 0.856 122.045 121.223 -0.057 0.000 2.127 125 L HA -0.212 4.128 4.340 -0.001 0.000 0.211 125 L C 2.585 179.451 176.870 -0.006 0.000 1.089 125 L CA 1.262 56.083 54.840 -0.032 0.000 0.757 125 L CB -0.360 41.700 42.059 0.002 0.000 0.899 125 L HN 0.224 nan 8.230 nan 0.000 0.434 126 K N -0.162 120.234 120.400 -0.007 0.000 2.160 126 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 126 K C 1.955 178.552 176.600 -0.005 0.000 1.047 126 K CA 1.707 57.993 56.287 -0.002 0.000 0.930 126 K CB 0.046 32.543 32.500 -0.006 0.000 0.720 126 K HN 0.239 nan 8.250 nan 0.000 0.450 127 S N -1.072 114.619 115.700 -0.015 0.000 2.522 127 S HA 0.065 4.534 4.470 -0.001 0.000 0.227 127 S C 1.201 175.794 174.600 -0.012 0.000 0.986 127 S CA 0.712 58.902 58.200 -0.016 0.000 0.929 127 S CB 0.497 63.681 63.200 -0.026 0.000 0.769 127 S HN 0.647 nan 8.310 nan 0.000 0.529 128 G N 1.525 110.320 108.800 -0.008 0.000 2.176 128 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.232 128 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.232 128 G C 0.199 175.096 174.900 -0.005 0.000 0.986 128 G CA 0.185 45.286 45.100 0.002 0.000 0.643 128 G HN 0.788 nan 8.290 nan 0.000 0.522 129 T N -2.030 112.506 114.554 -0.029 0.000 2.907 129 T HA 0.894 5.243 4.350 -0.001 0.000 0.292 129 T C -0.387 174.250 174.700 -0.105 0.000 1.043 129 T CA 0.201 62.270 62.100 -0.050 0.000 1.003 129 T CB 2.498 71.336 68.868 -0.049 0.000 1.084 129 T HN 1.781 nan 8.240 nan 0.000 0.483 130 A N 1.471 124.198 122.820 -0.155 0.000 2.356 130 A HA 0.760 5.080 4.320 -0.001 0.000 0.310 130 A C -0.266 177.147 177.584 -0.284 0.000 1.075 130 A CA -0.830 51.019 52.037 -0.313 0.000 0.746 130 A CB 1.423 20.076 19.000 -0.578 0.000 1.221 130 A HN 0.775 nan 8.150 nan 0.000 0.443 131 S N 1.092 116.630 115.700 -0.271 0.000 2.530 131 S HA 0.551 5.020 4.470 -0.001 0.000 0.322 131 S C -0.351 174.129 174.600 -0.199 0.000 1.085 131 S CA -0.459 57.616 58.200 -0.208 0.000 1.096 131 S CB 1.271 64.392 63.200 -0.131 0.000 0.988 131 S HN 0.628 nan 8.310 nan 0.000 0.466 132 V N 3.599 123.376 119.914 -0.229 0.000 2.532 132 V HA 0.618 4.737 4.120 -0.001 0.000 0.295 132 V C -0.212 175.900 176.094 0.030 0.000 1.041 132 V CA -0.674 61.566 62.300 -0.100 0.000 0.926 132 V CB 1.619 33.325 31.823 -0.196 0.000 0.992 132 V HN 0.615 nan 8.190 nan 0.000 0.457 133 V N 2.959 123.087 119.914 0.358 0.000 2.588 133 V HA 0.411 4.531 4.120 -0.001 0.000 0.304 133 V C -0.479 176.036 176.094 0.702 0.000 1.042 133 V CA -0.473 62.119 62.300 0.488 0.000 0.877 133 V CB 1.954 33.963 31.823 0.310 0.000 0.996 133 V HN 1.025 nan 8.190 nan 0.000 0.425 134 c N 6.364 125.343 118.600 0.632 0.000 2.322 134 c HA 0.773 5.342 4.570 -0.001 0.000 0.324 134 c C -0.515 173.747 174.090 0.286 0.000 1.284 134 c CA -0.569 55.960 56.329 0.333 0.000 1.606 134 c CB 0.568 43.026 42.510 -0.087 0.000 2.251 134 c HN 0.792 nan 8.230 nan 0.000 0.502 135 L N 6.899 128.315 121.223 0.320 0.000 2.313 135 L HA 0.746 5.086 4.340 -0.001 0.000 0.283 135 L C -1.222 175.807 176.870 0.265 0.000 1.013 135 L CA -0.133 54.895 54.840 0.313 0.000 0.816 135 L CB 1.204 43.507 42.059 0.405 0.000 1.236 135 L HN 0.522 nan 8.230 nan 0.000 0.419 136 L N 5.473 126.819 121.223 0.204 0.000 2.276 136 L HA 0.530 4.869 4.340 -0.001 0.000 0.286 136 L C -0.234 176.852 176.870 0.360 0.000 1.024 136 L CA -0.044 54.892 54.840 0.160 0.000 0.826 136 L CB 0.982 42.973 42.059 -0.112 0.000 1.211 136 L HN 0.599 nan 8.230 nan 0.000 0.422 137 N N 3.617 122.528 118.700 0.352 0.000 2.408 137 N HA 0.300 5.039 4.740 -0.001 0.000 0.280 137 N C -0.761 174.928 175.510 0.299 0.000 1.002 137 N CA -0.334 52.906 53.050 0.317 0.000 0.907 137 N CB 0.891 39.550 38.487 0.286 0.000 1.161 137 N HN 0.415 nan 8.380 nan 0.000 0.488 138 N N 2.100 120.907 118.700 0.178 0.000 2.586 138 N HA -0.233 4.506 4.740 -0.001 0.000 0.282 138 N C -1.154 174.446 175.510 0.151 0.000 1.171 138 N CA 0.979 54.069 53.050 0.066 0.000 0.733 138 N CB -1.302 37.222 38.487 0.061 0.000 0.910 138 N HN 0.486 nan 8.380 nan 0.000 0.548 139 F N -0.656 119.340 119.950 0.077 0.000 2.640 139 F HA 0.852 5.378 4.527 -0.001 0.000 0.324 139 F C -0.744 175.210 175.800 0.255 0.000 1.077 139 F CA -1.325 56.707 58.000 0.054 0.000 0.965 139 F CB 1.497 40.368 39.000 -0.215 0.000 1.351 139 F HN 0.089 nan 8.300 nan 0.000 0.487 140 Y N 1.586 122.103 120.300 0.362 0.000 2.521 140 Y HA 0.491 5.041 4.550 -0.001 0.000 0.326 140 Y C -2.972 173.211 175.900 0.470 0.000 1.176 140 Y CA -1.853 56.467 58.100 0.367 0.000 1.079 140 Y CB 2.365 40.928 38.460 0.171 0.000 1.341 140 Y HN 0.527 nan 8.280 nan 0.000 0.456 141 P HA 0.231 nan 4.420 nan 0.000 0.307 141 P C 0.113 177.388 177.300 -0.041 0.000 1.306 141 P CA 0.018 62.665 63.100 -0.755 0.000 0.742 141 P CB 1.109 32.376 31.700 -0.721 0.000 1.349 142 R N -0.524 119.786 120.500 -0.316 0.000 2.090 142 R HA -0.069 4.270 4.340 -0.001 0.000 0.228 142 R C 0.115 176.413 176.300 -0.003 0.000 1.110 142 R CA 1.006 56.844 56.100 -0.437 0.000 0.973 142 R CB -0.427 29.340 30.300 -0.889 0.000 0.869 142 R HN 0.407 nan 8.270 nan 0.000 0.440 143 E N 0.838 121.026 120.200 -0.020 0.000 2.341 143 E HA 0.177 4.527 4.350 -0.001 0.000 0.256 143 E C -0.820 175.843 176.600 0.105 0.000 1.125 143 E CA 0.292 56.699 56.400 0.012 0.000 0.939 143 E CB 1.252 30.932 29.700 -0.033 0.000 0.991 143 E HN 0.374 nan 8.360 nan 0.000 0.458 144 A N 3.462 126.307 122.820 0.043 0.000 2.530 144 A HA 0.796 5.116 4.320 -0.001 0.000 0.288 144 A C -1.005 176.540 177.584 -0.066 0.000 1.172 144 A CA -0.870 51.153 52.037 -0.023 0.000 0.733 144 A CB 1.764 20.580 19.000 -0.306 0.000 1.320 144 A HN 0.387 nan 8.150 nan 0.000 0.419 145 K N 0.489 120.833 120.400 -0.094 0.000 2.581 145 K HA 0.560 4.879 4.320 -0.001 0.000 0.249 145 K C -1.264 175.264 176.600 -0.120 0.000 0.966 145 K CA -0.517 55.721 56.287 -0.082 0.000 0.811 145 K CB 1.809 34.276 32.500 -0.057 0.000 1.223 145 K HN 1.040 nan 8.250 nan 0.000 0.438 146 V N 0.674 120.513 119.914 -0.124 0.000 2.713 146 V HA 0.641 4.761 4.120 -0.001 0.000 0.307 146 V C -0.916 175.073 176.094 -0.175 0.000 1.052 146 V CA -0.549 61.630 62.300 -0.202 0.000 0.967 146 V CB 1.510 33.181 31.823 -0.253 0.000 1.019 146 V HN 0.861 nan 8.190 nan 0.000 0.459 147 Q N 2.424 122.069 119.800 -0.259 0.000 2.274 147 Q HA 0.496 4.835 4.340 -0.001 0.000 0.268 147 Q C -1.959 173.906 176.000 -0.224 0.000 1.015 147 Q CA -0.241 55.472 55.803 -0.151 0.000 0.775 147 Q CB 1.787 30.467 28.738 -0.096 0.000 1.256 147 Q HN 0.869 nan 8.270 nan 0.000 0.442 148 W N 3.508 124.806 121.300 -0.003 0.000 2.390 148 W HA 0.549 5.209 4.660 0.001 0.000 0.312 148 W C -0.090 176.413 176.519 -0.028 0.000 1.123 148 W CA -0.501 56.844 57.345 0.001 0.000 1.202 148 W CB 1.310 30.786 29.460 0.026 0.000 1.251 148 W HN 0.311 nan 8.180 nan 0.000 0.511 149 K N 2.465 122.981 120.400 0.193 0.000 2.426 149 K HA 0.548 4.867 4.320 -0.001 0.000 0.254 149 K C -1.319 175.274 176.600 -0.011 0.000 0.936 149 K CA -0.904 55.416 56.287 0.055 0.000 0.801 149 K CB 2.263 34.758 32.500 -0.008 0.000 1.139 149 K HN 0.148 nan 8.250 nan 0.000 0.424 150 V N 3.626 123.466 119.914 -0.123 0.000 2.334 150 V HA 0.108 4.227 4.120 -0.001 0.000 0.281 150 V C -0.380 175.521 176.094 -0.321 0.000 1.016 150 V CA -0.635 61.452 62.300 -0.354 0.000 0.832 150 V CB 1.177 32.705 31.823 -0.490 0.000 0.999 150 V HN 0.873 nan 8.190 nan 0.000 0.439 151 D N 4.694 124.923 120.400 -0.286 0.000 2.708 151 D HA -0.204 4.436 4.640 -0.001 0.000 0.236 151 D C 0.982 177.223 176.300 -0.099 0.000 1.146 151 D CA 1.162 55.073 54.000 -0.149 0.000 0.662 151 D CB -0.845 39.921 40.800 -0.057 0.000 1.059 151 D HN 0.874 nan 8.370 nan 0.000 0.428 152 N N -3.260 115.382 118.700 -0.097 0.000 2.900 152 N HA -0.236 4.503 4.740 -0.001 0.000 0.240 152 N C 0.278 175.756 175.510 -0.053 0.000 0.953 152 N CA 1.432 54.444 53.050 -0.063 0.000 0.950 152 N CB -1.285 37.173 38.487 -0.048 0.000 1.102 152 N HN 0.596 nan 8.380 nan 0.000 0.593 153 A N 0.915 123.693 122.820 -0.070 0.000 2.362 153 A HA 0.534 4.853 4.320 -0.001 0.000 0.276 153 A C 0.465 178.027 177.584 -0.038 0.000 1.153 153 A CA -0.294 51.709 52.037 -0.056 0.000 0.813 153 A CB 0.360 19.315 19.000 -0.076 0.000 1.081 153 A HN 0.187 nan 8.150 nan 0.000 0.507 154 L N 2.674 123.889 121.223 -0.014 0.000 2.416 154 L HA 0.175 4.515 4.340 -0.001 0.000 0.272 154 L C 0.634 177.520 176.870 0.025 0.000 1.161 154 L CA 0.590 55.438 54.840 0.013 0.000 0.845 154 L CB 0.549 42.614 42.059 0.011 0.000 1.119 154 L HN 0.632 nan 8.230 nan 0.000 0.464 155 Q N 1.843 121.684 119.800 0.068 0.000 2.221 155 Q HA 0.696 5.035 4.340 -0.001 0.000 0.242 155 Q C -0.359 175.685 176.000 0.074 0.000 0.940 155 Q CA -0.401 55.444 55.803 0.071 0.000 0.896 155 Q CB 1.945 30.753 28.738 0.117 0.000 1.226 155 Q HN 0.694 nan 8.270 nan 0.000 0.463 156 S N -2.289 113.442 115.700 0.051 0.000 2.537 156 S HA 0.590 5.059 4.470 -0.001 0.000 0.270 156 S C 0.276 174.898 174.600 0.037 0.000 1.142 156 S CA -0.130 58.100 58.200 0.050 0.000 0.870 156 S CB 1.533 64.754 63.200 0.036 0.000 1.112 156 S HN 0.998 nan 8.310 nan 0.000 0.466 157 G N 2.132 110.956 108.800 0.040 0.000 2.321 157 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.287 157 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.287 157 G C 0.140 175.050 174.900 0.017 0.000 1.018 157 G CA 0.634 45.751 45.100 0.028 0.000 0.855 157 G HN 1.688 nan 8.290 nan 0.000 0.507 158 N N -1.186 117.521 118.700 0.012 0.000 2.390 158 N HA 0.316 5.055 4.740 -0.001 0.000 0.259 158 N C -0.170 175.308 175.510 -0.054 0.000 1.395 158 N CA 0.450 53.488 53.050 -0.020 0.000 0.852 158 N CB 0.110 38.578 38.487 -0.031 0.000 1.371 158 N HN 0.927 nan 8.380 nan 0.000 0.491 159 S N -0.826 114.870 115.700 -0.007 0.000 2.533 159 S HA 0.560 5.029 4.470 -0.001 0.000 0.271 159 S C -1.183 173.459 174.600 0.069 0.000 1.143 159 S CA -0.816 57.388 58.200 0.006 0.000 0.891 159 S CB 2.207 65.439 63.200 0.054 0.000 1.105 159 S HN 0.168 nan 8.310 nan 0.000 0.468 160 Q N 1.125 120.969 119.800 0.074 0.000 2.416 160 Q HA 0.718 5.058 4.340 -0.001 0.000 0.279 160 Q C -0.950 175.122 176.000 0.120 0.000 1.101 160 Q CA -1.080 54.773 55.803 0.084 0.000 0.830 160 Q CB 2.212 30.981 28.738 0.053 0.000 1.402 160 Q HN 0.884 nan 8.270 nan 0.000 0.445 161 E N -0.462 119.803 120.200 0.108 0.000 2.429 161 E HA 0.716 5.065 4.350 -0.001 0.000 0.276 161 E C -1.417 175.240 176.600 0.096 0.000 0.953 161 E CA -0.886 55.586 56.400 0.120 0.000 0.787 161 E CB 2.311 32.088 29.700 0.128 0.000 1.307 161 E HN 0.351 nan 8.360 nan 0.000 0.458 162 S N 0.503 116.265 115.700 0.104 0.000 2.540 162 S HA 0.553 5.023 4.470 -0.001 0.000 0.275 162 S C -1.484 173.185 174.600 0.115 0.000 1.123 162 S CA -0.571 57.686 58.200 0.094 0.000 0.907 162 S CB 1.625 64.872 63.200 0.079 0.000 1.081 162 S HN 0.452 nan 8.310 nan 0.000 0.476 163 V N 3.070 123.051 119.914 0.113 0.000 2.735 163 V HA 0.637 4.756 4.120 -0.001 0.000 0.310 163 V C 0.672 176.847 176.094 0.134 0.000 1.061 163 V CA -0.842 61.541 62.300 0.139 0.000 0.913 163 V CB 1.676 33.577 31.823 0.130 0.000 1.005 163 V HN 1.005 nan 8.190 nan 0.000 0.428 164 T N 0.189 114.825 114.554 0.137 0.000 2.828 164 T HA 0.487 4.836 4.350 -0.001 0.000 0.290 164 T C -0.056 174.739 174.700 0.159 0.000 1.019 164 T CA -0.335 61.831 62.100 0.110 0.000 1.031 164 T CB 1.368 70.266 68.868 0.050 0.000 1.001 164 T HN 0.693 nan 8.240 nan 0.000 0.531 165 E N 0.265 120.537 120.200 0.120 0.000 2.371 165 E HA 0.178 4.527 4.350 -0.001 0.000 0.257 165 E C 0.184 176.683 176.600 -0.168 0.000 1.134 165 E CA -0.223 56.258 56.400 0.134 0.000 0.919 165 E CB 0.501 30.363 29.700 0.271 0.000 1.025 165 E HN 0.634 nan 8.360 nan 0.000 0.438 166 Q N 1.275 120.733 119.800 -0.570 0.000 2.326 166 Q HA -0.082 4.258 4.340 -0.001 0.000 0.314 166 Q C -0.644 174.996 176.000 -0.599 0.000 1.091 166 Q CA 0.610 55.815 55.803 -0.998 0.000 0.974 166 Q CB 0.411 28.295 28.738 -1.424 0.000 1.220 166 Q HN 0.493 nan 8.270 nan 0.000 0.398 167 D N -0.107 120.015 120.400 -0.462 0.000 2.362 167 D HA 0.010 4.650 4.640 -0.001 0.000 0.242 167 D C 0.303 176.499 176.300 -0.173 0.000 1.132 167 D CA 0.181 54.037 54.000 -0.240 0.000 0.907 167 D CB 0.912 41.591 40.800 -0.201 0.000 1.195 167 D HN 0.386 nan 8.370 nan 0.000 0.429 168 S N 1.686 117.352 115.700 -0.057 0.000 2.387 168 S HA -0.073 4.396 4.470 -0.001 0.000 0.226 168 S C 1.542 176.129 174.600 -0.022 0.000 1.026 168 S CA 0.655 58.858 58.200 0.006 0.000 0.972 168 S CB -0.011 63.212 63.200 0.040 0.000 0.814 168 S HN 0.472 nan 8.310 nan 0.000 0.477 169 K N 0.917 121.290 120.400 -0.045 0.000 2.099 169 K HA -0.010 4.309 4.320 -0.001 0.000 0.203 169 K C 1.172 177.729 176.600 -0.072 0.000 1.047 169 K CA 1.484 57.745 56.287 -0.043 0.000 0.963 169 K CB -0.072 32.408 32.500 -0.033 0.000 0.759 169 K HN 0.412 nan 8.250 nan 0.000 0.451 170 D N -1.432 118.904 120.400 -0.107 0.000 2.469 170 D HA 0.050 4.690 4.640 -0.001 0.000 0.213 170 D C -0.138 176.032 176.300 -0.216 0.000 1.135 170 D CA -0.037 53.884 54.000 -0.132 0.000 0.834 170 D CB 0.572 41.311 40.800 -0.102 0.000 1.009 170 D HN -0.118 nan 8.370 nan 0.000 0.507 171 S N -0.694 114.847 115.700 -0.265 0.000 3.561 171 S HA -0.164 4.305 4.470 -0.001 0.000 0.318 171 S C 0.486 174.782 174.600 -0.507 0.000 1.181 171 S CA 1.000 58.955 58.200 -0.408 0.000 0.916 171 S CB -2.677 60.292 63.200 -0.386 0.000 0.966 171 S HN 0.852 nan 8.310 nan 0.000 0.550 172 T N -1.517 112.786 114.554 -0.419 0.000 2.937 172 T HA 0.770 5.119 4.350 -0.001 0.000 0.283 172 T C -0.293 174.045 174.700 -0.602 0.000 1.012 172 T CA -0.722 61.146 62.100 -0.386 0.000 0.997 172 T CB 1.032 69.787 68.868 -0.189 0.000 1.136 172 T HN 0.165 nan 8.240 nan 0.000 0.551 173 Y N -0.497 119.525 120.300 -0.464 0.000 2.487 173 Y HA 0.643 5.192 4.550 -0.001 0.000 0.337 173 Y C 0.548 175.971 175.900 -0.795 0.000 1.076 173 Y CA -0.797 56.915 58.100 -0.646 0.000 1.115 173 Y CB 2.360 40.308 38.460 -0.853 0.000 1.235 173 Y HN 0.712 nan 8.280 nan 0.000 0.468 174 S N 2.313 117.904 115.700 -0.181 0.000 2.548 174 S HA 0.691 5.161 4.470 -0.001 0.000 0.286 174 S C -1.607 173.162 174.600 0.281 0.000 1.098 174 S CA -0.778 57.487 58.200 0.108 0.000 0.930 174 S CB 1.759 65.021 63.200 0.102 0.000 1.070 174 S HN 0.583 nan 8.310 nan 0.000 0.480 175 L N 2.370 123.870 121.223 0.461 0.000 2.388 175 L HA 0.846 5.186 4.340 -0.001 0.000 0.264 175 L C -0.925 176.077 176.870 0.220 0.000 0.998 175 L CA -0.262 54.772 54.840 0.322 0.000 0.817 175 L CB 2.008 44.282 42.059 0.358 0.000 1.338 175 L HN 0.797 nan 8.230 nan 0.000 0.414 176 S N 1.927 117.732 115.700 0.175 0.000 2.538 176 S HA 0.695 5.165 4.470 -0.001 0.000 0.288 176 S C -0.899 173.812 174.600 0.185 0.000 1.108 176 S CA -0.609 57.696 58.200 0.176 0.000 0.971 176 S CB 1.849 65.139 63.200 0.150 0.000 1.041 176 S HN 0.641 nan 8.310 nan 0.000 0.483 177 S N 1.287 117.138 115.700 0.251 0.000 2.503 177 S HA 0.768 5.238 4.470 -0.001 0.000 0.301 177 S C -0.962 173.903 174.600 0.442 0.000 1.087 177 S CA -0.439 57.967 58.200 0.344 0.000 1.042 177 S CB 1.280 64.723 63.200 0.405 0.000 1.043 177 S HN 0.830 nan 8.310 nan 0.000 0.489 178 T N 4.656 119.377 114.554 0.279 0.000 2.892 178 T HA 0.342 4.692 4.350 -0.001 0.000 0.311 178 T C -0.787 173.831 174.700 -0.137 0.000 1.033 178 T CA -0.413 61.742 62.100 0.091 0.000 0.991 178 T CB 0.818 69.707 68.868 0.035 0.000 0.981 178 T HN 0.483 nan 8.240 nan 0.000 0.457 179 L N 4.188 125.076 121.223 -0.559 0.000 2.360 179 L HA 0.457 4.796 4.340 -0.001 0.000 0.276 179 L C -0.061 176.573 176.870 -0.393 0.000 1.121 179 L CA 0.638 55.033 54.840 -0.741 0.000 0.845 179 L CB 0.447 41.630 42.059 -1.461 0.000 1.143 179 L HN 0.588 nan 8.230 nan 0.000 0.452 180 T N 6.364 120.774 114.554 -0.241 0.000 2.815 180 T HA 0.630 4.980 4.350 -0.001 0.000 0.289 180 T C -0.600 174.038 174.700 -0.104 0.000 1.000 180 T CA -0.378 61.628 62.100 -0.156 0.000 0.958 180 T CB 0.866 69.672 68.868 -0.102 0.000 0.944 180 T HN 0.233 nan 8.240 nan 0.000 0.442 181 L N 2.442 123.611 121.223 -0.090 0.000 2.301 181 L HA 0.695 5.035 4.340 -0.001 0.000 0.264 181 L C 0.623 177.492 176.870 -0.003 0.000 1.016 181 L CA -0.737 54.097 54.840 -0.011 0.000 0.821 181 L CB 1.898 44.000 42.059 0.072 0.000 1.346 181 L HN 0.725 nan 8.230 nan 0.000 0.429 182 S N -0.313 115.411 115.700 0.040 0.000 2.586 182 S HA 0.273 4.743 4.470 -0.001 0.000 0.274 182 S C 1.007 175.660 174.600 0.088 0.000 1.281 182 S CA -0.470 57.755 58.200 0.041 0.000 1.035 182 S CB 0.919 64.144 63.200 0.041 0.000 0.962 182 S HN 0.652 nan 8.310 nan 0.000 0.512 183 K N 1.801 122.244 120.400 0.071 0.000 2.077 183 K HA -0.282 4.038 4.320 -0.001 0.000 0.213 183 K C 2.159 178.851 176.600 0.155 0.000 1.051 183 K CA 1.824 58.183 56.287 0.120 0.000 0.929 183 K CB -0.990 31.555 32.500 0.075 0.000 0.715 183 K HN 0.821 nan 8.250 nan 0.000 0.451 184 A N 1.837 124.719 122.820 0.103 0.000 1.849 184 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 184 A C 1.844 179.497 177.584 0.116 0.000 1.202 184 A CA 2.299 54.389 52.037 0.087 0.000 0.629 184 A CB -0.967 18.070 19.000 0.060 0.000 0.834 184 A HN 0.485 nan 8.150 nan 0.000 0.447 185 D N -1.787 118.701 120.400 0.146 0.000 2.104 185 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 185 D C 1.741 178.242 176.300 0.335 0.000 0.994 185 D CA 1.831 55.959 54.000 0.213 0.000 0.830 185 D CB -0.571 40.348 40.800 0.199 0.000 0.959 185 D HN 0.597 nan 8.370 nan 0.000 0.452 186 Y N 1.776 122.189 120.300 0.187 0.000 2.207 186 Y HA -0.179 4.371 4.550 -0.001 0.000 0.287 186 Y C 1.610 177.674 175.900 0.274 0.000 1.156 186 Y CA 1.470 59.706 58.100 0.228 0.000 1.182 186 Y CB -0.083 38.400 38.460 0.039 0.000 0.979 186 Y HN -0.011 nan 8.280 nan 0.000 0.521 187 E N 0.205 120.451 120.200 0.077 0.000 2.465 187 E HA -0.018 4.331 4.350 -0.001 0.000 0.191 187 E C 0.643 177.206 176.600 -0.063 0.000 1.053 187 E CA 0.206 56.577 56.400 -0.049 0.000 0.869 187 E CB 0.002 29.722 29.700 0.033 0.000 0.977 187 E HN 0.570 nan 8.360 nan 0.000 0.483 188 K N 0.319 120.672 120.400 -0.079 0.000 2.726 188 K HA 0.190 4.510 4.320 -0.001 0.000 0.209 188 K C -0.386 175.832 176.600 -0.637 0.000 1.082 188 K CA -0.246 55.872 56.287 -0.282 0.000 1.081 188 K CB 0.412 32.738 32.500 -0.289 0.000 0.830 188 K HN -0.038 nan 8.250 nan 0.000 0.470 189 H N -0.010 119.019 119.070 -0.068 0.000 3.046 189 H HA 0.185 4.740 4.556 -0.002 0.000 0.363 189 H C -0.559 174.656 175.328 -0.188 0.000 1.203 189 H CA -0.767 55.174 56.048 -0.178 0.000 1.169 189 H CB 2.649 32.217 29.762 -0.324 0.000 1.851 189 H HN -0.013 nan 8.280 nan 0.000 0.546 190 K N 0.949 121.289 120.400 -0.100 0.000 2.266 190 K HA 0.210 4.530 4.320 -0.001 0.000 0.209 190 K C 0.039 176.579 176.600 -0.101 0.000 1.065 190 K CA 0.289 56.549 56.287 -0.045 0.000 0.946 190 K CB 0.670 33.156 32.500 -0.023 0.000 1.069 190 K HN 0.195 nan 8.250 nan 0.000 0.472 191 V N 3.079 122.866 119.914 -0.212 0.000 2.405 191 V HA 0.112 4.232 4.120 -0.001 0.000 0.264 191 V C -0.990 174.830 176.094 -0.456 0.000 1.048 191 V CA -0.116 62.046 62.300 -0.229 0.000 0.966 191 V CB -0.039 31.695 31.823 -0.148 0.000 1.015 191 V HN 0.156 nan 8.190 nan 0.000 0.477 192 Y N 3.505 123.573 120.300 -0.387 0.000 2.342 192 Y HA 0.693 5.243 4.550 -0.001 0.000 0.338 192 Y C 0.413 176.116 175.900 -0.327 0.000 0.965 192 Y CA -0.319 57.542 58.100 -0.399 0.000 1.159 192 Y CB 1.709 39.777 38.460 -0.654 0.000 1.157 192 Y HN 0.691 nan 8.280 nan 0.000 0.486 193 A N 2.209 125.059 122.820 0.050 0.000 2.435 193 A HA 0.712 5.031 4.320 -0.001 0.000 0.304 193 A C -1.535 176.069 177.584 0.033 0.000 1.064 193 A CA -0.719 51.329 52.037 0.017 0.000 0.727 193 A CB 1.240 20.213 19.000 -0.045 0.000 1.284 193 A HN 0.804 nan 8.150 nan 0.000 0.415 194 c N 1.610 120.122 118.600 -0.147 0.000 2.364 194 c HA 0.737 5.307 4.570 -0.001 0.000 0.324 194 c C -0.462 173.438 174.090 -0.317 0.000 1.234 194 c CA -0.290 55.763 56.329 -0.460 0.000 1.417 194 c CB 0.084 42.194 42.510 -0.665 0.000 2.101 194 c HN 0.921 nan 8.230 nan 0.000 0.466 195 E N 4.365 124.379 120.200 -0.310 0.000 2.176 195 E HA 0.638 4.987 4.350 -0.001 0.000 0.267 195 E C -1.459 175.013 176.600 -0.214 0.000 0.893 195 E CA -0.380 55.895 56.400 -0.207 0.000 0.761 195 E CB 1.708 31.324 29.700 -0.140 0.000 1.133 195 E HN 0.608 nan 8.360 nan 0.000 0.409 196 V N 4.020 123.826 119.914 -0.181 0.000 2.409 196 V HA 0.329 4.449 4.120 -0.001 0.000 0.291 196 V C -0.128 175.896 176.094 -0.117 0.000 1.020 196 V CA -0.651 61.545 62.300 -0.172 0.000 0.848 196 V CB 1.651 33.357 31.823 -0.194 0.000 0.990 196 V HN 0.814 nan 8.190 nan 0.000 0.430 197 T N 1.742 116.238 114.554 -0.097 0.000 2.771 197 T HA 0.633 4.982 4.350 -0.001 0.000 0.281 197 T C -0.687 174.007 174.700 -0.011 0.000 0.982 197 T CA -0.569 61.497 62.100 -0.056 0.000 0.978 197 T CB 1.246 70.080 68.868 -0.057 0.000 0.930 197 T HN 0.799 nan 8.240 nan 0.000 0.447 198 H N 1.832 120.831 119.070 -0.117 0.000 2.996 198 H HA 0.235 4.791 4.556 -0.001 0.000 0.368 198 H C 0.536 175.827 175.328 -0.062 0.000 1.185 198 H CA -0.557 55.423 56.048 -0.113 0.000 1.160 198 H CB 2.451 32.115 29.762 -0.164 0.000 1.820 198 H HN 0.803 nan 8.280 nan 0.000 0.547 199 Q N 2.499 121.873 119.800 -0.711 0.000 2.248 199 Q HA -0.082 4.257 4.340 -0.001 0.000 0.208 199 Q C 1.145 176.959 176.000 -0.310 0.000 0.984 199 Q CA 1.924 57.450 55.803 -0.461 0.000 0.875 199 Q CB -0.210 28.266 28.738 -0.437 0.000 0.910 199 Q HN 0.811 nan 8.270 nan 0.000 0.433 200 G N 0.213 108.824 108.800 -0.316 0.000 3.026 200 G HA2 0.179 4.138 3.960 -0.001 0.000 0.208 200 G HA3 0.179 4.138 3.960 -0.001 0.000 0.208 200 G C 0.086 175.038 174.900 0.088 0.000 1.169 200 G CA -0.254 44.881 45.100 0.058 0.000 0.788 200 G HN 0.175 nan 8.290 nan 0.000 0.533 201 L N 1.370 122.617 121.223 0.038 0.000 2.319 201 L HA 0.206 4.545 4.340 -0.001 0.000 0.281 201 L C 1.662 178.525 176.870 -0.012 0.000 1.005 201 L CA -0.569 54.285 54.840 0.023 0.000 0.828 201 L CB 1.987 44.060 42.059 0.023 0.000 1.227 201 L HN 0.190 nan 8.230 nan 0.000 0.415 202 S N 0.715 116.410 115.700 -0.010 0.000 2.419 202 S HA -0.083 4.386 4.470 -0.001 0.000 0.235 202 S C 0.788 175.374 174.600 -0.023 0.000 1.019 202 S CA 0.655 58.844 58.200 -0.017 0.000 0.982 202 S CB 0.060 63.253 63.200 -0.012 0.000 0.789 202 S HN 0.532 nan 8.310 nan 0.000 0.490 203 S N 1.420 117.106 115.700 -0.023 0.000 2.572 203 S HA 0.572 5.041 4.470 -0.001 0.000 0.274 203 S C -3.120 171.459 174.600 -0.035 0.000 1.150 203 S CA -1.483 56.699 58.200 -0.029 0.000 0.944 203 S CB 1.158 64.342 63.200 -0.027 0.000 1.071 203 S HN 0.047 nan 8.310 nan 0.000 0.479 204 P HA 0.050 nan 4.420 nan 0.000 0.260 204 P C -1.056 176.207 177.300 -0.061 0.000 1.172 204 P CA -0.029 63.039 63.100 -0.053 0.000 0.760 204 P CB 0.270 31.937 31.700 -0.055 0.000 0.773 205 V N 4.362 124.231 119.914 -0.075 0.000 2.472 205 V HA 0.367 4.486 4.120 -0.001 0.000 0.290 205 V C 0.445 176.476 176.094 -0.105 0.000 1.037 205 V CA -0.001 62.248 62.300 -0.086 0.000 0.908 205 V CB 1.791 33.559 31.823 -0.093 0.000 0.985 205 V HN 0.485 nan 8.190 nan 0.000 0.454 206 T N 5.252 119.748 114.554 -0.097 0.000 2.840 206 T HA 0.443 4.792 4.350 -0.001 0.000 0.287 206 T C -0.444 174.200 174.700 -0.094 0.000 0.991 206 T CA -0.782 61.256 62.100 -0.103 0.000 0.964 206 T CB 1.035 69.853 68.868 -0.084 0.000 0.954 206 T HN 0.438 nan 8.240 nan 0.000 0.438 207 K N 2.230 122.568 120.400 -0.104 0.000 2.156 207 K HA 0.856 5.176 4.320 -0.001 0.000 0.250 207 K C -0.085 176.503 176.600 -0.020 0.000 0.955 207 K CA -0.660 55.586 56.287 -0.068 0.000 0.855 207 K CB 2.004 34.451 32.500 -0.089 0.000 1.101 207 K HN 0.845 nan 8.250 nan 0.000 0.434 208 S N 0.195 115.920 115.700 0.042 0.000 2.655 208 S HA 0.766 5.235 4.470 -0.001 0.000 0.266 208 S C -1.148 173.566 174.600 0.189 0.000 1.149 208 S CA -1.012 57.221 58.200 0.055 0.000 0.818 208 S CB 1.038 64.223 63.200 -0.026 0.000 1.130 208 S HN 0.583 nan 8.310 nan 0.000 0.476 209 F N -1.352 118.679 119.950 0.136 0.000 2.817 209 F HA 0.731 5.257 4.527 -0.002 0.000 0.317 209 F C -1.941 173.958 175.800 0.166 0.000 1.168 209 F CA -1.047 57.030 58.000 0.128 0.000 0.911 209 F CB 0.673 39.752 39.000 0.131 0.000 1.337 209 F HN 0.583 nan 8.300 nan 0.000 0.464 210 N N 1.450 120.436 118.700 0.477 0.000 2.342 210 N HA 0.321 5.060 4.740 -0.001 0.000 0.293 210 N C -1.242 174.564 175.510 0.493 0.000 1.026 210 N CA -0.738 52.518 53.050 0.343 0.000 0.857 210 N CB 2.615 41.209 38.487 0.180 0.000 1.256 210 N HN 0.672 nan 8.380 nan 0.000 0.484 211 R N 0.571 121.326 120.500 0.426 0.000 2.590 211 R HA 0.235 4.575 4.340 -0.001 0.000 0.274 211 R C 1.070 177.470 176.300 0.167 0.000 1.061 211 R CA 1.326 57.613 56.100 0.312 0.000 1.081 211 R CB 0.100 30.455 30.300 0.092 0.000 0.984 211 R HN 0.843 nan 8.270 nan 0.000 0.448 212 G N 2.953 111.835 108.800 0.136 0.000 2.579 212 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.222 212 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.222 212 G C 0.153 175.103 174.900 0.084 0.000 1.201 212 G CA 0.373 45.526 45.100 0.088 0.000 0.710 212 G HN 0.642 nan 8.290 nan 0.000 0.516 213 E N 0.152 120.416 120.200 0.107 0.000 3.655 213 E HA 0.510 4.859 4.350 -0.001 0.000 0.280 213 E C 0.915 177.573 176.600 0.095 0.000 1.425 213 E CA -0.356 56.100 56.400 0.094 0.000 1.341 213 E CB 0.304 30.065 29.700 0.101 0.000 1.349 213 E HN 0.444 nan 8.360 nan 0.000 0.775 214 C N 0.000 119.351 119.300 0.084 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.052 59.018 0.056 0.000 1.963 214 C CB 0.000 27.769 27.740 0.049 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568