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 2rcs_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASYPRTFGG DATA SEQUENCE GTKVEIKRTV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.289 176.300 -0.018 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.804 40.800 0.006 0.000 0.688 2 I N 1.416 121.963 120.570 -0.038 0.000 2.352 2 I HA -0.018 nan 4.170 nan 0.000 0.290 2 I C -0.691 175.404 176.117 -0.036 0.000 1.036 2 I CA -0.066 61.205 61.300 -0.049 0.000 1.336 2 I CB 0.521 38.469 38.000 -0.088 0.000 1.407 2 I HN 0.251 8.433 8.210 -0.046 0.000 0.497 3 Q N 8.408 128.197 119.800 -0.017 0.000 2.256 3 Q HA 0.306 nan 4.340 nan 0.000 0.254 3 Q C -1.560 174.440 176.000 0.000 0.000 0.916 3 Q CA -0.957 54.847 55.803 0.001 0.000 0.932 3 Q CB 1.556 30.303 28.738 0.014 0.000 1.207 3 Q HN 0.386 8.647 8.270 -0.016 0.000 0.426 4 M N 3.457 123.063 119.600 0.010 0.000 2.066 4 M HA 0.362 nan 4.480 nan 0.000 0.340 4 M C -0.340 175.992 176.300 0.052 0.000 1.053 4 M CA -2.052 53.256 55.300 0.013 0.000 0.983 4 M CB -0.025 32.565 32.600 -0.017 0.000 1.520 4 M HN 0.378 8.681 8.290 0.022 0.000 0.428 5 T N 8.278 122.869 114.554 0.060 0.000 2.794 5 T HA 0.208 nan 4.350 nan 0.000 0.304 5 T C -1.155 173.605 174.700 0.100 0.000 0.973 5 T CA -0.081 62.064 62.100 0.074 0.000 0.972 5 T CB -0.485 68.420 68.868 0.061 0.000 0.952 5 T HN 0.738 9.011 8.240 0.054 0.000 0.509 6 Q N 7.925 127.795 119.800 0.116 0.000 2.257 6 Q HA 0.466 nan 4.340 nan 0.000 0.255 6 Q C -1.363 174.712 176.000 0.125 0.000 0.920 6 Q CA -0.726 55.170 55.803 0.154 0.000 0.927 6 Q CB 1.667 30.515 28.738 0.184 0.000 1.229 6 Q HN 0.426 8.761 8.270 0.108 0.000 0.433 7 S N 5.111 120.888 115.700 0.129 0.000 2.541 7 S HA 0.641 nan 4.470 nan 0.000 0.271 7 S C -2.594 172.055 174.600 0.081 0.000 1.133 7 S CA -2.740 55.514 58.200 0.089 0.000 0.876 7 S CB 1.882 65.124 63.200 0.071 0.000 1.105 7 S HN 0.681 9.088 8.310 0.161 0.000 0.470 8 P HA 0.333 nan 4.420 nan 0.000 0.276 8 P C -1.481 175.851 177.300 0.054 0.000 1.261 8 P CA -0.996 62.133 63.100 0.048 0.000 0.800 8 P CB 1.306 33.027 31.700 0.035 0.000 1.066 9 S N -3.000 112.727 115.700 0.045 0.000 2.496 9 S HA -0.099 nan 4.470 nan 0.000 0.224 9 S C 0.164 174.788 174.600 0.039 0.000 0.996 9 S CA 1.301 59.526 58.200 0.041 0.000 0.927 9 S CB 0.391 63.613 63.200 0.036 0.000 0.774 9 S HN 0.112 8.446 8.310 0.039 0.000 0.524 10 S N -0.120 115.605 115.700 0.042 0.000 2.549 10 S HA 0.667 nan 4.470 nan 0.000 0.280 10 S C -1.896 172.741 174.600 0.061 0.000 1.109 10 S CA -0.840 57.393 58.200 0.054 0.000 0.905 10 S CB 1.829 65.051 63.200 0.037 0.000 1.081 10 S HN -0.753 7.547 8.310 0.039 0.033 0.477 11 L N 4.883 126.158 121.223 0.087 0.000 2.470 11 L HA 0.320 nan 4.340 nan 0.000 0.268 11 L C -2.338 174.602 176.870 0.117 0.000 0.964 11 L CA -0.618 54.270 54.840 0.081 0.000 0.839 11 L CB 4.398 46.494 42.059 0.061 0.000 1.276 11 L HN 0.846 9.144 8.230 0.113 0.000 0.403 12 S N 6.954 122.721 115.700 0.111 0.000 2.456 12 S HA 0.803 nan 4.470 nan 0.000 0.316 12 S C -1.586 173.071 174.600 0.094 0.000 1.089 12 S CA -1.155 57.133 58.200 0.147 0.000 1.101 12 S CB 0.845 64.168 63.200 0.204 0.000 0.995 12 S HN 0.285 8.647 8.310 0.086 0.000 0.468 13 A N 5.113 127.978 122.820 0.075 0.000 2.588 13 A HA 0.541 nan 4.320 nan 0.000 0.290 13 A C -1.950 175.634 177.584 0.001 0.000 1.136 13 A CA -0.757 51.297 52.037 0.029 0.000 0.681 13 A CB 3.262 22.272 19.000 0.017 0.000 1.282 13 A HN 0.791 8.995 8.150 0.091 0.000 0.421 14 S N -0.900 114.789 115.700 -0.019 0.000 2.726 14 S HA 0.366 nan 4.470 nan 0.000 0.308 14 S C -0.868 173.711 174.600 -0.035 0.000 1.115 14 S CA -1.770 56.407 58.200 -0.039 0.000 0.965 14 S CB 1.962 65.134 63.200 -0.045 0.000 1.145 14 S HN 0.120 8.730 8.310 -0.017 -0.311 0.532 15 L N 0.669 121.868 121.223 -0.040 0.000 2.490 15 L HA -0.398 nan 4.340 nan 0.000 0.274 15 L C 1.352 178.201 176.870 -0.034 0.000 1.201 15 L CA 2.139 56.960 54.840 -0.032 0.000 0.869 15 L CB -0.287 41.753 42.059 -0.032 0.000 1.123 15 L HN 0.310 8.510 8.230 -0.050 0.000 0.484 16 G N 1.889 110.667 108.800 -0.036 0.000 2.225 16 G HA2 -0.450 nan 3.960 nan 0.000 0.254 16 G HA3 -0.450 nan 3.960 nan 0.000 0.254 16 G C -0.534 174.338 174.900 -0.047 0.000 0.988 16 G CA -0.249 44.827 45.100 -0.040 0.000 0.625 16 G HN 0.729 8.879 8.290 -0.036 0.118 0.527 17 E N 0.424 120.595 120.200 -0.047 0.000 2.314 17 E HA 0.114 nan 4.350 nan 0.000 0.262 17 E C -1.344 175.215 176.600 -0.069 0.000 1.093 17 E CA -0.872 55.499 56.400 -0.049 0.000 0.908 17 E CB 1.253 30.930 29.700 -0.038 0.000 1.091 17 E HN -0.579 7.669 8.360 -0.042 0.086 0.425 18 R N -1.535 118.923 120.500 -0.071 0.000 2.604 18 R HA 0.662 nan 4.340 nan 0.000 0.287 18 R C -0.549 175.697 176.300 -0.089 0.000 0.970 18 R CA -0.672 55.370 56.100 -0.096 0.000 0.946 18 R CB 1.703 31.948 30.300 -0.091 0.000 1.127 18 R HN 0.053 8.289 8.270 -0.058 0.000 0.473 19 V N -4.146 115.696 119.914 -0.120 0.000 3.114 19 V HA 0.601 nan 4.120 nan 0.000 0.308 19 V C -2.018 173.987 176.094 -0.148 0.000 1.168 19 V CA -1.910 60.324 62.300 -0.110 0.000 1.015 19 V CB 3.262 35.026 31.823 -0.097 0.000 1.050 19 V HN 0.531 8.628 8.190 -0.155 0.000 0.433 20 S N 1.995 117.620 115.700 -0.125 0.000 2.546 20 S HA 0.886 nan 4.470 nan 0.000 0.274 20 S C -1.620 172.908 174.600 -0.120 0.000 1.121 20 S CA -0.702 57.410 58.200 -0.146 0.000 0.887 20 S CB 2.051 65.191 63.200 -0.101 0.000 1.094 20 S HN 0.012 8.268 8.310 -0.090 0.000 0.474 21 L N -1.511 119.615 121.223 -0.162 0.000 2.371 21 L HA 0.902 nan 4.340 nan 0.000 0.262 21 L C -1.761 175.118 176.870 0.014 0.000 1.006 21 L CA -1.572 53.225 54.840 -0.072 0.000 0.818 21 L CB 3.416 45.420 42.059 -0.091 0.000 1.354 21 L HN 0.354 8.433 8.230 -0.252 0.000 0.415 22 T N 0.343 114.998 114.554 0.167 0.000 2.906 22 T HA 0.684 nan 4.350 nan 0.000 0.295 22 T C -1.925 172.998 174.700 0.372 0.000 1.075 22 T CA -0.542 61.732 62.100 0.290 0.000 1.005 22 T CB 3.222 72.187 68.868 0.162 0.000 1.136 22 T HN 0.547 8.874 8.240 0.144 0.000 0.498 23 c N 2.713 121.551 118.600 0.397 0.000 2.547 23 c HA 0.717 nan 4.570 nan 0.000 0.313 23 c C -2.177 172.050 174.090 0.227 0.000 1.191 23 c CA -0.733 55.743 56.329 0.245 0.000 1.474 23 c CB 3.669 46.221 42.510 0.070 0.000 2.081 23 c HN 0.828 9.227 8.230 0.458 0.106 0.476 24 R N 3.650 124.240 120.500 0.150 0.000 2.439 24 R HA 0.644 nan 4.340 nan 0.000 0.310 24 R C -2.272 174.087 176.300 0.097 0.000 0.955 24 R CA -2.285 53.893 56.100 0.129 0.000 0.853 24 R CB 2.654 33.002 30.300 0.080 0.000 1.171 24 R HN 0.591 8.823 8.270 0.120 0.111 0.449 25 A N 6.259 129.150 122.820 0.118 0.000 2.331 25 A HA 0.504 nan 4.320 nan 0.000 0.283 25 A C -0.389 177.213 177.584 0.030 0.000 1.142 25 A CA -1.461 50.606 52.037 0.050 0.000 0.812 25 A CB 0.966 19.993 19.000 0.045 0.000 1.074 25 A HN -0.232 8.032 8.150 0.191 0.000 0.497 26 S N 1.603 117.306 115.700 0.005 0.000 2.474 26 S HA -0.250 nan 4.470 nan 0.000 0.235 26 S C 0.199 174.793 174.600 -0.009 0.000 0.997 26 S CA 2.112 60.312 58.200 0.001 0.000 0.949 26 S CB 0.401 63.599 63.200 -0.003 0.000 0.766 26 S HN 0.262 8.568 8.310 -0.005 0.000 0.517 27 Q N -1.328 118.460 119.800 -0.021 0.000 2.495 27 Q HA 0.134 nan 4.340 nan 0.000 0.287 27 Q C -1.962 174.015 176.000 -0.039 0.000 1.078 27 Q CA -1.694 54.088 55.803 -0.034 0.000 0.793 27 Q CB 2.959 31.666 28.738 -0.052 0.000 1.459 27 Q HN -0.797 7.406 8.270 -0.024 0.052 0.422 28 E N 1.652 121.822 120.200 -0.049 0.000 2.328 28 E HA -0.104 nan 4.350 nan 0.000 0.265 28 E C -0.558 175.970 176.600 -0.121 0.000 1.057 28 E CA 0.550 56.917 56.400 -0.055 0.000 0.916 28 E CB -0.366 29.299 29.700 -0.059 0.000 0.993 28 E HN 0.150 8.480 8.360 -0.050 0.000 0.446 29 I N 0.926 121.429 120.570 -0.111 0.000 4.081 29 I HA 0.384 nan 4.170 nan 0.000 0.333 29 I C -0.546 175.403 176.117 -0.280 0.000 1.413 29 I CA -0.809 60.333 61.300 -0.263 0.000 1.110 29 I CB 0.134 37.967 38.000 -0.277 0.000 1.082 29 I HN -0.036 8.170 8.210 -0.007 0.000 0.402 30 S N 0.933 116.579 115.700 -0.090 0.000 3.268 30 S HA -0.489 nan 4.470 nan 0.000 0.347 30 S C 0.736 175.455 174.600 0.198 0.000 0.925 30 S CA 0.788 59.013 58.200 0.042 0.000 1.286 30 S CB -2.508 60.681 63.200 -0.019 0.000 0.890 30 S HN 0.051 8.520 8.310 -0.049 -0.188 0.495 31 G N -4.034 104.885 108.800 0.198 0.000 2.153 31 G HA2 -0.395 nan 3.960 nan 0.000 0.252 31 G HA3 -0.395 nan 3.960 nan 0.000 0.252 31 G C 0.724 175.616 174.900 -0.013 0.000 0.994 31 G CA 0.408 45.584 45.100 0.128 0.000 0.698 31 G HN -0.180 8.256 8.290 0.243 0.000 0.521 32 Y N 0.769 120.777 120.300 -0.487 0.000 2.830 32 Y HA 0.106 nan 4.550 nan 0.000 0.371 32 Y C -1.870 173.261 175.900 -1.281 0.000 1.246 32 Y CA -2.265 55.230 58.100 -1.007 0.000 1.890 32 Y CB -2.305 35.635 38.460 -0.867 0.000 1.995 32 Y HN 0.011 8.140 8.280 0.005 0.154 0.430 33 L N -0.259 120.580 121.223 -0.640 0.000 2.388 33 L HA 0.705 nan 4.340 nan 0.000 0.264 33 L C -2.248 174.573 176.870 -0.082 0.000 0.998 33 L CA -1.156 53.404 54.840 -0.467 0.000 0.817 33 L CB 3.980 45.604 42.059 -0.724 0.000 1.338 33 L HN -0.284 7.661 8.230 -0.377 0.059 0.414 34 S N 2.458 118.111 115.700 -0.079 0.000 2.570 34 S HA 0.671 nan 4.470 nan 0.000 0.286 34 S C -2.072 172.462 174.600 -0.110 0.000 1.099 34 S CA -0.618 57.618 58.200 0.061 0.000 0.913 34 S CB 3.199 66.507 63.200 0.180 0.000 1.085 34 S HN 0.627 8.811 8.310 -0.209 0.000 0.480 35 W N 0.927 122.325 121.300 0.163 0.000 2.532 35 W HA 0.548 nan 4.660 nan 0.000 0.321 35 W C -1.291 175.340 176.519 0.186 0.000 1.037 35 W CA -1.092 56.364 57.345 0.184 0.000 1.220 35 W CB 2.352 31.913 29.460 0.168 0.000 1.361 35 W HN 0.779 9.075 8.180 0.365 0.103 0.468 36 L N 1.930 123.448 121.223 0.492 0.000 2.342 36 L HA 0.792 nan 4.340 nan 0.000 0.271 36 L C -1.887 175.178 176.870 0.326 0.000 1.008 36 L CA -1.540 53.503 54.840 0.338 0.000 0.818 36 L CB 2.978 45.212 42.059 0.293 0.000 1.296 36 L HN 1.036 9.614 8.230 0.579 0.000 0.427 37 Q N 0.768 120.646 119.800 0.130 0.000 2.340 37 Q HA 0.564 nan 4.340 nan 0.000 0.268 37 Q C -2.576 173.366 176.000 -0.097 0.000 1.031 37 Q CA -1.578 54.151 55.803 -0.123 0.000 0.804 37 Q CB 4.050 32.692 28.738 -0.159 0.000 1.286 37 Q HN 0.794 9.124 8.270 0.100 0.000 0.448 38 Q N 7.191 126.904 119.800 -0.146 0.000 2.327 38 Q HA 0.522 nan 4.340 nan 0.000 0.270 38 Q C -1.444 174.469 176.000 -0.145 0.000 1.022 38 Q CA -1.276 54.483 55.803 -0.073 0.000 0.773 38 Q CB 2.896 31.658 28.738 0.040 0.000 1.251 38 Q HN 1.011 9.005 8.270 -0.282 0.106 0.457 39 K N 6.930 127.259 120.400 -0.118 0.000 2.120 39 K HA 0.270 nan 4.320 nan 0.000 0.245 39 K C -0.691 175.834 176.600 -0.125 0.000 1.024 39 K CA -2.198 54.011 56.287 -0.129 0.000 0.906 39 K CB -1.333 31.120 32.500 -0.078 0.000 1.051 39 K HN 0.089 8.288 8.250 -0.086 0.000 0.491 40 P HA -0.184 nan 4.420 nan 0.000 0.221 40 P C -0.797 176.463 177.300 -0.066 0.000 1.145 40 P CA 2.431 65.451 63.100 -0.132 0.000 0.795 40 P CB -0.065 31.544 31.700 -0.152 0.000 0.775 41 D N -5.038 115.331 120.400 -0.052 0.000 2.340 41 D HA -0.098 nan 4.640 nan 0.000 0.220 41 D C 1.169 177.450 176.300 -0.032 0.000 1.039 41 D CA -0.633 53.348 54.000 -0.031 0.000 0.866 41 D CB -0.883 39.904 40.800 -0.021 0.000 0.913 41 D HN -0.279 8.018 8.370 -0.058 0.039 0.523 42 G N -0.314 108.461 108.800 -0.041 0.000 2.258 42 G HA2 -0.330 nan 3.960 nan 0.000 0.233 42 G HA3 -0.330 nan 3.960 nan 0.000 0.233 42 G C 0.182 175.057 174.900 -0.041 0.000 1.006 42 G CA 0.017 45.093 45.100 -0.039 0.000 0.620 42 G HN 0.031 8.117 8.290 -0.051 0.174 0.511 43 T N 0.779 115.310 114.554 -0.038 0.000 2.930 43 T HA 0.002 nan 4.350 nan 0.000 0.306 43 T C -0.920 173.757 174.700 -0.037 0.000 1.045 43 T CA 0.530 62.609 62.100 -0.034 0.000 1.134 43 T CB 0.888 69.740 68.868 -0.026 0.000 0.961 43 T HN -0.443 7.958 8.240 -0.036 -0.183 0.545 44 I N 2.657 123.208 120.570 -0.032 0.000 2.530 44 I HA 0.611 nan 4.170 nan 0.000 0.297 44 I C -0.732 175.380 176.117 -0.009 0.000 1.011 44 I CA -1.045 60.242 61.300 -0.022 0.000 1.107 44 I CB 2.861 40.844 38.000 -0.028 0.000 1.285 44 I HN 0.313 8.505 8.210 -0.030 0.000 0.436 45 K N 4.940 125.341 120.400 0.001 0.000 2.502 45 K HA 0.400 nan 4.320 nan 0.000 0.257 45 K C -2.160 174.460 176.600 0.035 0.000 0.938 45 K CA -1.552 54.739 56.287 0.005 0.000 0.819 45 K CB 4.404 36.895 32.500 -0.016 0.000 1.333 45 K HN 0.628 8.880 8.250 0.004 0.000 0.434 46 R N 3.735 124.259 120.500 0.042 0.000 2.297 46 R HA 0.451 nan 4.340 nan 0.000 0.308 46 R C -0.620 175.719 176.300 0.066 0.000 1.029 46 R CA 0.318 56.468 56.100 0.084 0.000 0.929 46 R CB 0.471 30.817 30.300 0.076 0.000 1.046 46 R HN 0.225 8.508 8.270 0.023 0.000 0.461 47 L N 4.646 125.925 121.223 0.093 0.000 2.388 47 L HA 0.219 nan 4.340 nan 0.000 0.209 47 L C -0.695 176.243 176.870 0.113 0.000 1.061 47 L CA 0.736 55.578 54.840 0.004 0.000 0.834 47 L CB 1.591 43.556 42.059 -0.157 0.000 1.029 47 L HN 0.840 9.172 8.230 0.170 0.000 0.473 48 I N -5.398 115.312 120.570 0.234 0.000 2.722 48 I HA 0.464 nan 4.170 nan 0.000 0.295 48 I C -2.343 173.973 176.117 0.331 0.000 1.161 48 I CA -0.990 60.469 61.300 0.267 0.000 1.032 48 I CB 4.090 42.266 38.000 0.293 0.000 1.244 48 I HN -0.786 7.593 8.210 0.281 0.000 0.421 49 Y N 1.358 121.745 120.300 0.145 0.000 2.605 49 Y HA 0.612 nan 4.550 nan 0.000 0.343 49 Y C -1.708 174.283 175.900 0.153 0.000 1.036 49 Y CA -2.540 55.643 58.100 0.138 0.000 1.065 49 Y CB 2.279 40.764 38.460 0.041 0.000 1.288 49 Y HN 0.920 9.212 8.280 0.019 0.000 0.481 50 A N -1.308 121.671 122.820 0.265 0.000 2.832 50 A HA -0.600 nan 4.320 nan 0.000 0.280 50 A C 0.543 178.149 177.584 0.037 0.000 1.464 50 A CA 1.123 53.221 52.037 0.102 0.000 0.804 50 A CB -2.358 16.639 19.000 -0.005 0.000 1.020 50 A HN 0.425 8.897 8.150 0.538 0.000 0.563 51 A N -3.790 119.074 122.820 0.074 0.000 2.617 51 A HA -0.447 nan 4.320 nan 0.000 0.236 51 A C -0.293 177.419 177.584 0.214 0.000 0.514 51 A CA 2.842 54.984 52.037 0.175 0.000 1.126 51 A CB -1.359 17.806 19.000 0.274 0.000 1.393 51 A HN 0.491 8.664 8.150 0.076 0.023 0.693 52 S N -5.392 110.360 115.700 0.085 0.000 2.733 52 S HA 0.084 nan 4.470 nan 0.000 0.247 52 S C 0.202 174.774 174.600 -0.047 0.000 1.043 52 S CA -0.749 57.483 58.200 0.053 0.000 1.066 52 S CB 2.243 65.476 63.200 0.055 0.000 1.045 52 S HN -0.200 8.031 8.310 0.025 0.093 0.586 53 T N 6.372 120.798 114.554 -0.214 0.000 2.743 53 T HA 0.249 nan 4.350 nan 0.000 0.293 53 T C -1.498 173.056 174.700 -0.243 0.000 0.945 53 T CA 0.379 62.262 62.100 -0.362 0.000 1.030 53 T CB 0.599 68.978 68.868 -0.816 0.000 0.912 53 T HN -0.238 7.844 8.240 -0.264 0.000 0.483 54 L N 6.164 127.361 121.223 -0.044 0.000 2.380 54 L HA 0.128 nan 4.340 nan 0.000 0.273 54 L C -0.341 176.623 176.870 0.158 0.000 1.138 54 L CA 0.465 55.347 54.840 0.071 0.000 0.832 54 L CB 0.499 42.604 42.059 0.077 0.000 1.124 54 L HN 0.455 8.663 8.230 -0.037 0.000 0.454 55 D N 3.967 124.485 120.400 0.196 0.000 2.377 55 D HA 0.073 nan 4.640 nan 0.000 0.245 55 D C 0.165 176.530 176.300 0.108 0.000 1.196 55 D CA 0.199 54.315 54.000 0.194 0.000 0.962 55 D CB 1.361 42.240 40.800 0.132 0.000 1.127 55 D HN -0.047 8.419 8.370 0.161 0.000 0.471 56 S N -0.414 115.334 115.700 0.080 0.000 2.562 56 S HA -0.179 nan 4.470 nan 0.000 0.281 56 S C 0.956 175.581 174.600 0.041 0.000 1.333 56 S CA 2.006 60.238 58.200 0.054 0.000 1.052 56 S CB 0.253 63.475 63.200 0.037 0.000 0.884 56 S HN 0.227 8.581 8.310 0.073 0.000 0.506 57 G N 2.531 111.355 108.800 0.041 0.000 2.253 57 G HA2 -0.364 nan 3.960 nan 0.000 0.251 57 G HA3 -0.364 nan 3.960 nan 0.000 0.251 57 G C -0.374 174.552 174.900 0.042 0.000 0.998 57 G CA -0.023 45.099 45.100 0.037 0.000 0.621 57 G HN 0.401 8.718 8.290 0.046 0.000 0.524 58 V N 2.341 122.280 119.914 0.042 0.000 2.508 58 V HA 0.127 nan 4.120 nan 0.000 0.281 58 V C -0.823 175.338 176.094 0.111 0.000 1.041 58 V CA -1.738 60.583 62.300 0.035 0.000 1.016 58 V CB -0.403 31.416 31.823 -0.007 0.000 0.984 58 V HN -0.535 7.593 8.190 0.046 0.090 0.478 59 P HA 0.099 nan 4.420 nan 0.000 0.267 59 P C 0.334 177.777 177.300 0.239 0.000 1.200 59 P CA -0.605 62.629 63.100 0.224 0.000 0.772 59 P CB 0.748 32.619 31.700 0.285 0.000 0.855 60 K N 2.433 122.913 120.400 0.133 0.000 2.360 60 K HA -0.291 nan 4.320 nan 0.000 0.201 60 K C 0.389 177.024 176.600 0.059 0.000 1.046 60 K CA 2.086 58.427 56.287 0.092 0.000 0.945 60 K CB -0.638 31.893 32.500 0.051 0.000 0.750 60 K HN 0.505 8.818 8.250 0.105 0.000 0.464 61 R N -3.073 117.439 120.500 0.020 0.000 2.316 61 R HA -0.076 nan 4.340 nan 0.000 0.202 61 R C -0.380 175.774 176.300 -0.245 0.000 1.029 61 R CA 0.609 56.628 56.100 -0.135 0.000 1.018 61 R CB -0.567 29.597 30.300 -0.226 0.000 0.888 61 R HN -0.268 7.988 8.270 0.060 0.050 0.471 62 F N 2.294 122.231 119.950 -0.022 0.000 2.408 62 F HA 0.364 nan 4.527 nan 0.000 0.344 62 F C -0.735 175.040 175.800 -0.042 0.000 1.112 62 F CA -0.057 57.915 58.000 -0.046 0.000 1.096 62 F CB 1.289 40.281 39.000 -0.013 0.000 1.129 62 F HN -0.505 7.883 8.300 0.255 0.065 0.486 63 S N 3.050 118.802 115.700 0.086 0.000 2.556 63 S HA 0.490 nan 4.470 nan 0.000 0.271 63 S C -1.997 172.610 174.600 0.011 0.000 1.135 63 S CA -1.264 56.964 58.200 0.045 0.000 0.858 63 S CB 3.688 66.894 63.200 0.009 0.000 1.114 63 S HN 0.570 8.895 8.310 0.024 0.000 0.468 64 G N -0.775 108.058 108.800 0.055 0.000 2.524 64 G HA2 0.669 nan 3.960 nan 0.000 0.310 64 G HA3 0.669 nan 3.960 nan 0.000 0.310 64 G C -2.093 172.879 174.900 0.120 0.000 1.279 64 G CA -0.997 44.166 45.100 0.104 0.000 0.974 64 G HN 0.154 8.483 8.290 0.065 0.000 0.484 65 S N -0.754 115.038 115.700 0.154 0.000 2.579 65 S HA 0.346 nan 4.470 nan 0.000 0.272 65 S C -2.309 172.369 174.600 0.129 0.000 1.141 65 S CA -1.004 57.264 58.200 0.113 0.000 0.843 65 S CB 2.982 66.210 63.200 0.048 0.000 1.122 65 S HN 0.571 8.997 8.310 0.194 0.000 0.468 66 R N 1.252 121.781 120.500 0.047 0.000 2.637 66 R HA 0.486 nan 4.340 nan 0.000 0.291 66 R C -1.143 175.076 176.300 -0.134 0.000 0.963 66 R CA -0.874 55.162 56.100 -0.106 0.000 0.901 66 R CB 2.150 32.417 30.300 -0.055 0.000 1.160 66 R HN 0.265 8.561 8.270 0.042 0.000 0.457 67 S N 8.088 123.652 115.700 -0.228 0.000 2.356 67 S HA 0.280 nan 4.470 nan 0.000 0.171 67 S C -0.218 174.272 174.600 -0.184 0.000 1.399 67 S CA -0.377 57.735 58.200 -0.147 0.000 1.225 67 S CB 0.528 63.672 63.200 -0.093 0.000 1.271 67 S HN 0.499 8.579 8.310 -0.383 0.000 0.427 68 G N 6.293 114.992 108.800 -0.170 0.000 2.543 68 G HA2 -0.402 nan 3.960 nan 0.000 0.286 68 G HA3 -0.402 nan 3.960 nan 0.000 0.286 68 G C -0.203 174.553 174.900 -0.240 0.000 1.153 68 G CA 0.848 45.861 45.100 -0.144 0.000 0.968 68 G HN 0.320 8.524 8.290 -0.144 0.000 0.544 69 S N 5.823 121.408 115.700 -0.192 0.000 2.572 69 S HA 0.149 nan 4.470 nan 0.000 0.228 69 S C -1.442 173.017 174.600 -0.234 0.000 0.963 69 S CA -0.810 57.284 58.200 -0.177 0.000 0.939 69 S CB 0.512 63.710 63.200 -0.004 0.000 0.804 69 S HN 0.181 8.414 8.310 -0.127 0.000 0.480 70 D N 2.429 122.642 120.400 -0.312 0.000 2.317 70 D HA 0.364 nan 4.640 nan 0.000 0.234 70 D C -1.591 174.531 176.300 -0.296 0.000 1.112 70 D CA -0.244 53.660 54.000 -0.161 0.000 0.840 70 D CB 0.588 41.344 40.800 -0.072 0.000 1.078 70 D HN -0.686 7.324 8.370 -0.311 0.174 0.486 71 Y N 3.884 124.260 120.300 0.127 0.000 2.335 71 Y HA 0.398 nan 4.550 nan 0.000 0.338 71 Y C -0.969 175.161 175.900 0.384 0.000 0.977 71 Y CA -1.466 56.763 58.100 0.215 0.000 1.114 71 Y CB 2.279 40.839 38.460 0.167 0.000 1.182 71 Y HN 0.975 9.440 8.280 0.309 0.000 0.463 72 S N 2.052 118.004 115.700 0.420 0.000 2.566 72 S HA 0.862 nan 4.470 nan 0.000 0.298 72 S C -2.276 172.331 174.600 0.012 0.000 1.083 72 S CA -1.562 56.781 58.200 0.238 0.000 0.978 72 S CB 2.672 65.915 63.200 0.073 0.000 1.073 72 S HN 0.596 9.098 8.310 0.320 0.000 0.491 73 L N 2.688 123.638 121.223 -0.455 0.000 2.356 73 L HA 0.652 nan 4.340 nan 0.000 0.277 73 L C -2.328 174.291 176.870 -0.418 0.000 0.996 73 L CA -1.023 53.389 54.840 -0.713 0.000 0.822 73 L CB 3.341 44.488 42.059 -1.520 0.000 1.256 73 L HN 0.465 8.431 8.230 -0.439 0.000 0.413 74 T N 9.048 123.441 114.554 -0.268 0.000 2.824 74 T HA 0.659 nan 4.350 nan 0.000 0.282 74 T C -1.453 173.089 174.700 -0.263 0.000 0.993 74 T CA -0.406 61.560 62.100 -0.223 0.000 0.967 74 T CB 1.693 70.475 68.868 -0.142 0.000 0.960 74 T HN 0.880 8.994 8.240 -0.210 0.000 0.441 75 I N 6.479 126.854 120.570 -0.325 0.000 2.382 75 I HA 0.443 nan 4.170 nan 0.000 0.285 75 I C -1.306 174.619 176.117 -0.320 0.000 1.007 75 I CA -1.205 59.808 61.300 -0.479 0.000 1.142 75 I CB 0.919 38.587 38.000 -0.553 0.000 1.289 75 I HN 0.940 8.981 8.210 -0.282 0.000 0.453 76 S N 8.350 123.878 115.700 -0.286 0.000 2.616 76 S HA 0.218 nan 4.470 nan 0.000 0.277 76 S C -0.667 173.828 174.600 -0.176 0.000 1.234 76 S CA -0.091 58.000 58.200 -0.182 0.000 1.028 76 S CB 1.011 64.132 63.200 -0.132 0.000 0.988 76 S HN 0.478 8.485 8.310 -0.327 0.106 0.522 77 S N -0.087 115.543 115.700 -0.118 0.000 3.447 77 S HA -0.373 nan 4.470 nan 0.000 0.371 77 S C 0.018 174.557 174.600 -0.103 0.000 0.951 77 S CA 0.496 58.641 58.200 -0.092 0.000 1.269 77 S CB -1.244 61.912 63.200 -0.072 0.000 0.919 77 S HN 0.268 8.518 8.310 -0.101 0.000 0.516 78 L N 0.554 121.715 121.223 -0.105 0.000 2.593 78 L HA -0.304 nan 4.340 nan 0.000 0.287 78 L C -0.553 176.295 176.870 -0.037 0.000 1.243 78 L CA 1.800 56.589 54.840 -0.085 0.000 0.890 78 L CB 0.336 42.364 42.059 -0.053 0.000 1.134 78 L HN -0.154 8.015 8.230 -0.102 0.000 0.502 79 E N 3.535 123.731 120.200 -0.007 0.000 2.316 79 E HA 0.232 nan 4.350 nan 0.000 0.258 79 E C 0.280 176.923 176.600 0.072 0.000 0.952 79 E CA -1.357 55.060 56.400 0.029 0.000 0.818 79 E CB 2.387 32.111 29.700 0.041 0.000 1.260 79 E HN -0.146 8.533 8.360 -0.011 -0.325 0.416 80 S N 1.222 116.966 115.700 0.074 0.000 2.370 80 S HA -0.319 nan 4.470 nan 0.000 0.226 80 S C 1.461 176.167 174.600 0.177 0.000 1.033 80 S CA 3.381 61.644 58.200 0.104 0.000 1.011 80 S CB -0.114 63.130 63.200 0.073 0.000 0.852 80 S HN 0.562 8.906 8.310 0.055 0.000 0.457 81 E N -0.174 120.120 120.200 0.156 0.000 2.478 81 E HA -0.172 nan 4.350 nan 0.000 0.198 81 E C 0.282 177.010 176.600 0.213 0.000 1.046 81 E CA 1.318 57.817 56.400 0.166 0.000 0.870 81 E CB -0.840 28.940 29.700 0.134 0.000 0.818 81 E HN 0.300 8.736 8.360 0.127 0.000 0.527 82 D N -2.758 117.794 120.400 0.253 0.000 2.347 82 D HA -0.003 nan 4.640 nan 0.000 0.213 82 D C -0.045 176.481 176.300 0.377 0.000 0.985 82 D CA 0.683 54.888 54.000 0.342 0.000 0.879 82 D CB 0.261 41.202 40.800 0.235 0.000 0.919 82 D HN -0.543 7.770 8.370 0.211 0.184 0.526 83 F N 2.964 123.007 119.950 0.154 0.000 2.613 83 F HA -0.103 nan 4.527 nan 0.000 0.341 83 F C -1.825 174.041 175.800 0.110 0.000 1.288 83 F CA -0.371 57.708 58.000 0.132 0.000 1.103 83 F CB -0.946 38.104 39.000 0.084 0.000 1.423 83 F HN -0.752 7.741 8.300 0.408 0.052 0.651 84 A N 7.402 130.213 122.820 -0.016 0.000 2.593 84 A HA 0.470 nan 4.320 nan 0.000 0.304 84 A C -2.828 174.622 177.584 -0.224 0.000 1.233 84 A CA -0.634 51.248 52.037 -0.259 0.000 0.661 84 A CB 3.261 22.071 19.000 -0.317 0.000 1.338 84 A HN -0.163 8.131 8.150 0.255 0.009 0.495 85 D N -2.171 118.011 120.400 -0.363 0.000 2.185 85 D HA 0.886 nan 4.640 nan 0.000 0.247 85 D C -1.428 174.566 176.300 -0.510 0.000 1.027 85 D CA -1.429 52.403 54.000 -0.280 0.000 0.861 85 D CB 2.964 43.671 40.800 -0.155 0.000 1.202 85 D HN -0.113 8.038 8.370 -0.365 0.000 0.453 86 Y N -0.401 119.826 120.300 -0.122 0.000 2.499 86 Y HA 0.675 nan 4.550 nan 0.000 0.347 86 Y C -1.092 174.758 175.900 -0.084 0.000 0.987 86 Y CA -1.365 56.758 58.100 0.039 0.000 1.044 86 Y CB 4.239 42.767 38.460 0.114 0.000 1.245 86 Y HN 0.265 8.526 8.280 -0.033 0.000 0.461 87 Y N -1.590 118.986 120.300 0.459 0.000 2.470 87 Y HA 0.468 nan 4.550 nan 0.000 0.341 87 Y C -1.428 174.661 175.900 0.315 0.000 1.021 87 Y CA -1.358 56.960 58.100 0.363 0.000 1.025 87 Y CB 4.320 42.924 38.460 0.240 0.000 1.266 87 Y HN 0.749 9.414 8.280 0.641 0.000 0.448 88 c N 0.660 119.355 118.600 0.159 0.000 2.364 88 c HA 0.947 nan 4.570 nan 0.000 0.356 88 c C -1.939 172.072 174.090 -0.132 0.000 1.201 88 c CA -3.585 52.480 56.329 -0.438 0.000 2.227 88 c CB 1.645 43.556 42.510 -1.000 0.000 2.387 88 c HN 0.953 9.317 8.230 0.224 0.000 0.546 89 L N 1.164 122.236 121.223 -0.251 0.000 2.436 89 L HA 0.645 nan 4.340 nan 0.000 0.268 89 L C -2.943 173.751 176.870 -0.295 0.000 0.974 89 L CA -0.491 54.176 54.840 -0.287 0.000 0.826 89 L CB 4.582 46.509 42.059 -0.220 0.000 1.291 89 L HN 0.698 8.708 8.230 -0.367 0.000 0.406 90 Q N 5.605 125.203 119.800 -0.337 0.000 2.271 90 Q HA 0.487 nan 4.340 nan 0.000 0.258 90 Q C -0.580 175.276 176.000 -0.242 0.000 0.936 90 Q CA -1.845 53.755 55.803 -0.338 0.000 0.909 90 Q CB 1.059 29.603 28.738 -0.324 0.000 1.253 90 Q HN 0.294 8.335 8.270 -0.382 0.000 0.440 91 Y N -2.031 118.156 120.300 -0.187 0.000 2.720 91 Y HA 0.441 nan 4.550 nan 0.000 0.268 91 Y C -1.064 174.792 175.900 -0.073 0.000 1.142 91 Y CA -2.339 55.650 58.100 -0.185 0.000 1.193 91 Y CB -1.021 37.346 38.460 -0.154 0.000 1.176 91 Y HN 0.287 8.149 8.280 -0.696 0.000 0.542 92 A N 1.278 123.998 122.820 -0.167 0.000 1.975 92 A HA -0.048 nan 4.320 nan 0.000 0.215 92 A C -0.280 177.208 177.584 -0.160 0.000 1.170 92 A CA 1.103 53.048 52.037 -0.152 0.000 0.656 92 A CB 0.632 19.408 19.000 -0.373 0.000 0.821 92 A HN -0.048 8.138 8.150 -0.261 -0.193 0.449 93 S N -2.442 113.125 115.700 -0.222 0.000 2.588 93 S HA 0.216 nan 4.470 nan 0.000 0.269 93 S C -1.408 173.015 174.600 -0.295 0.000 1.157 93 S CA -0.707 57.365 58.200 -0.213 0.000 0.824 93 S CB 1.681 64.814 63.200 -0.111 0.000 1.126 93 S HN -0.585 7.827 8.310 -0.242 -0.248 0.464 94 Y N 0.466 120.756 120.300 -0.015 0.000 2.334 94 Y HA 0.242 nan 4.550 nan 0.000 0.328 94 Y C -1.301 174.588 175.900 -0.019 0.000 1.130 94 Y CA -1.912 56.179 58.100 -0.016 0.000 1.163 94 Y CB 0.107 38.564 38.460 -0.005 0.000 1.207 94 Y HN 0.245 8.563 8.280 0.063 0.000 0.471 95 P HA 0.250 nan 4.420 nan 0.000 0.276 95 P C -1.873 175.439 177.300 0.020 0.000 1.244 95 P CA -0.727 62.474 63.100 0.167 0.000 0.801 95 P CB 1.126 32.892 31.700 0.110 0.000 1.006 96 R N -0.773 119.731 120.500 0.005 0.000 2.537 96 R HA 0.046 nan 4.340 nan 0.000 0.280 96 R C 0.146 176.325 176.300 -0.202 0.000 1.058 96 R CA -0.249 55.745 56.100 -0.176 0.000 1.057 96 R CB 0.555 30.742 30.300 -0.189 0.000 0.973 96 R HN 0.146 8.502 8.270 0.143 0.000 0.438 97 T N 0.292 114.659 114.554 -0.311 0.000 2.893 97 T HA 0.447 nan 4.350 nan 0.000 0.293 97 T C -1.755 172.726 174.700 -0.365 0.000 1.027 97 T CA -1.373 60.599 62.100 -0.213 0.000 0.988 97 T CB 2.804 71.624 68.868 -0.081 0.000 1.043 97 T HN -0.128 7.908 8.240 -0.340 0.000 0.461 98 F N 1.400 121.345 119.950 -0.009 0.000 2.541 98 F HA 0.683 nan 4.527 nan 0.000 0.331 98 F C 0.197 176.033 175.800 0.060 0.000 1.057 98 F CA -1.668 56.341 58.000 0.016 0.000 0.975 98 F CB 2.731 41.739 39.000 0.013 0.000 1.246 98 F HN 0.205 8.678 8.300 0.289 0.000 0.484 99 G N -1.018 107.967 108.800 0.309 0.000 2.616 99 G HA2 0.004 nan 3.960 nan 0.000 0.268 99 G HA3 0.004 nan 3.960 nan 0.000 0.268 99 G C -0.567 174.524 174.900 0.319 0.000 1.213 99 G CA -0.886 44.355 45.100 0.234 0.000 0.926 99 G HN 0.136 8.637 8.290 0.351 0.000 0.523 100 G N -1.870 107.060 108.800 0.217 0.000 2.534 100 G HA2 -0.174 nan 3.960 nan 0.000 0.217 100 G HA3 -0.174 nan 3.960 nan 0.000 0.217 100 G C -0.654 174.352 174.900 0.176 0.000 1.128 100 G CA -0.053 45.168 45.100 0.202 0.000 0.784 100 G HN 0.289 8.679 8.290 0.166 0.000 0.542 101 G N -1.319 107.503 108.800 0.037 0.000 2.587 101 G HA2 -0.247 nan 3.960 nan 0.000 0.686 101 G HA3 -0.247 nan 3.960 nan 0.000 0.686 101 G C -1.610 173.201 174.900 -0.149 0.000 1.236 101 G CA -0.531 44.326 45.100 -0.406 0.000 0.820 101 G HN -0.627 7.700 8.290 0.118 0.034 0.645 102 T N 1.833 116.299 114.554 -0.146 0.000 3.011 102 T HA 0.191 nan 4.350 nan 0.000 0.303 102 T C -1.544 173.189 174.700 0.054 0.000 0.997 102 T CA -0.130 61.981 62.100 0.017 0.000 1.007 102 T CB 2.965 71.890 68.868 0.095 0.000 1.017 102 T HN -0.031 8.036 8.240 -0.289 0.000 0.443 103 K N 6.911 127.348 120.400 0.061 0.000 2.248 103 K HA 0.560 nan 4.320 nan 0.000 0.281 103 K C -1.762 174.944 176.600 0.176 0.000 1.054 103 K CA -0.960 55.386 56.287 0.099 0.000 0.903 103 K CB 1.613 34.164 32.500 0.084 0.000 1.077 103 K HN 0.499 8.673 8.250 0.050 0.106 0.474 104 V N 7.427 127.492 119.914 0.251 0.000 2.311 104 V HA 0.343 nan 4.120 nan 0.000 0.275 104 V C -0.878 175.479 176.094 0.437 0.000 1.022 104 V CA -1.124 61.351 62.300 0.292 0.000 0.830 104 V CB -0.431 31.585 31.823 0.322 0.000 1.012 104 V HN 0.425 8.761 8.190 0.243 0.000 0.452 105 E N 5.909 126.339 120.200 0.383 0.000 2.299 105 E HA 0.424 nan 4.350 nan 0.000 0.260 105 E C -1.418 175.283 176.600 0.167 0.000 0.944 105 E CA -3.311 53.351 56.400 0.436 0.000 0.815 105 E CB 3.610 33.603 29.700 0.488 0.000 1.252 105 E HN 0.676 9.202 8.360 0.278 0.000 0.418 106 I N -0.348 120.180 120.570 -0.070 0.000 2.517 106 I HA -0.123 nan 4.170 nan 0.000 0.285 106 I C 0.373 176.467 176.117 -0.038 0.000 1.106 106 I CA 0.547 61.765 61.300 -0.137 0.000 1.402 106 I CB 0.247 38.038 38.000 -0.348 0.000 1.399 106 I HN 0.192 8.246 8.210 -0.261 0.000 0.535 107 K N 9.275 129.652 120.400 -0.037 0.000 2.295 107 K HA -0.061 nan 4.320 nan 0.000 0.270 107 K C -1.826 174.608 176.600 -0.276 0.000 1.011 107 K CA 0.795 57.057 56.287 -0.041 0.000 0.953 107 K CB 0.805 33.304 32.500 -0.002 0.000 0.956 107 K HN 0.285 8.405 8.250 -0.042 0.105 0.477 108 R N 1.505 121.715 120.500 -0.482 0.000 2.716 108 R HA 0.066 nan 4.340 nan 0.000 0.271 108 R C -1.380 174.711 176.300 -0.348 0.000 1.028 108 R CA -0.628 55.133 56.100 -0.565 0.000 0.883 108 R CB 3.355 33.033 30.300 -1.037 0.000 1.250 108 R HN -0.094 7.957 8.270 -0.366 0.000 0.465 109 T N -1.192 113.256 114.554 -0.176 0.000 2.813 109 T HA 0.054 nan 4.350 nan 0.000 0.297 109 T C -0.259 174.505 174.700 0.106 0.000 1.036 109 T CA -0.539 61.554 62.100 -0.013 0.000 1.044 109 T CB 0.357 69.222 68.868 -0.006 0.000 0.993 109 T HN -0.208 7.922 8.240 -0.185 0.000 0.535 110 V N 0.177 120.200 119.914 0.181 0.000 2.740 110 V HA -0.098 nan 4.120 nan 0.000 0.303 110 V C -0.568 175.670 176.094 0.240 0.000 1.054 110 V CA 0.004 62.470 62.300 0.276 0.000 1.106 110 V CB -0.191 31.745 31.823 0.188 0.000 0.957 110 V HN -0.048 8.218 8.190 0.128 0.000 0.486 111 A N 6.653 129.673 122.820 0.333 0.000 2.446 111 A HA 0.453 nan 4.320 nan 0.000 0.282 111 A C -2.007 175.737 177.584 0.266 0.000 1.102 111 A CA -1.031 51.155 52.037 0.248 0.000 0.737 111 A CB 2.975 22.104 19.000 0.216 0.000 1.212 111 A HN 0.546 8.874 8.150 0.471 0.105 0.434 112 A N 3.878 126.808 122.820 0.183 0.000 2.407 112 A HA 0.249 nan 4.320 nan 0.000 0.248 112 A C -1.958 175.639 177.584 0.022 0.000 1.082 112 A CA -2.577 49.530 52.037 0.117 0.000 0.785 112 A CB -0.754 18.300 19.000 0.090 0.000 1.020 112 A HN 0.174 8.413 8.150 0.148 0.000 0.489 113 P HA 0.032 nan 4.420 nan 0.000 0.277 113 P C -1.698 175.557 177.300 -0.076 0.000 1.240 113 P CA -0.881 62.187 63.100 -0.052 0.000 0.798 113 P CB 1.288 32.823 31.700 -0.276 0.000 0.979 114 S N 2.342 118.023 115.700 -0.032 0.000 2.430 114 S HA 0.178 nan 4.470 nan 0.000 0.289 114 S C -0.919 173.446 174.600 -0.392 0.000 1.143 114 S CA -0.087 57.994 58.200 -0.198 0.000 1.067 114 S CB 0.749 63.943 63.200 -0.010 0.000 0.964 114 S HN 0.024 8.382 8.310 0.079 0.000 0.485 115 V N 5.655 125.242 119.914 -0.544 0.000 2.439 115 V HA 0.508 nan 4.120 nan 0.000 0.282 115 V C -0.893 174.761 176.094 -0.733 0.000 1.039 115 V CA -0.445 61.581 62.300 -0.457 0.000 0.913 115 V CB 0.641 32.295 31.823 -0.282 0.000 0.983 115 V HN 0.427 8.322 8.190 -0.491 0.000 0.460 116 F N 5.473 125.377 119.950 -0.077 0.000 2.576 116 F HA 0.330 nan 4.527 nan 0.000 0.313 116 F C -1.511 174.152 175.800 -0.228 0.000 1.078 116 F CA -1.480 56.395 58.000 -0.207 0.000 0.921 116 F CB 4.213 43.035 39.000 -0.297 0.000 1.232 116 F HN 0.548 8.873 8.300 0.041 0.000 0.459 117 I N 1.544 122.039 120.570 -0.125 0.000 2.465 117 I HA 0.635 nan 4.170 nan 0.000 0.291 117 I C -1.676 174.340 176.117 -0.169 0.000 1.014 117 I CA -2.127 59.186 61.300 0.021 0.000 1.093 117 I CB 2.623 40.748 38.000 0.209 0.000 1.267 117 I HN -0.018 8.102 8.210 -0.150 0.000 0.431 118 F N 7.412 127.477 119.950 0.192 0.000 2.449 118 F HA 0.499 nan 4.527 nan 0.000 0.342 118 F C -2.304 173.442 175.800 -0.091 0.000 1.127 118 F CA -3.006 55.011 58.000 0.028 0.000 0.975 118 F CB 1.594 40.614 39.000 0.034 0.000 1.146 118 F HN 0.721 9.294 8.300 0.455 0.000 0.444 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -2.310 174.885 177.300 -0.176 0.000 1.237 119 P CA -1.503 61.278 63.100 -0.533 0.000 0.793 119 P CB -0.574 30.591 31.700 -0.893 0.000 0.977 120 P HA 0.064 nan 4.420 nan 0.000 0.271 120 P C -1.577 175.640 177.300 -0.137 0.000 1.216 120 P CA -0.251 62.738 63.100 -0.184 0.000 0.776 120 P CB 0.985 32.472 31.700 -0.356 0.000 0.881 121 S N 3.044 118.680 115.700 -0.106 0.000 2.576 121 S HA -0.036 nan 4.470 nan 0.000 0.276 121 S C 1.335 175.894 174.600 -0.067 0.000 1.339 121 S CA -0.492 57.663 58.200 -0.075 0.000 1.039 121 S CB 1.260 64.420 63.200 -0.067 0.000 0.902 121 S HN 0.222 8.467 8.310 -0.108 0.000 0.516 122 D N 5.394 125.770 120.400 -0.041 0.000 2.218 122 D HA -0.239 nan 4.640 nan 0.000 0.204 122 D C 1.689 177.972 176.300 -0.028 0.000 0.976 122 D CA 3.809 57.794 54.000 -0.024 0.000 0.853 122 D CB 0.013 40.809 40.800 -0.007 0.000 0.939 122 D HN 0.822 9.171 8.370 -0.035 0.000 0.481 123 E N -1.862 118.317 120.200 -0.034 0.000 2.150 123 E HA -0.203 nan 4.350 nan 0.000 0.193 123 E C 1.333 177.909 176.600 -0.040 0.000 0.985 123 E CA 2.489 58.870 56.400 -0.032 0.000 0.814 123 E CB -0.457 29.224 29.700 -0.033 0.000 0.752 123 E HN 0.375 8.675 8.360 -0.038 0.037 0.466 124 Q N -0.861 118.905 119.800 -0.057 0.000 2.123 124 Q HA -0.184 nan 4.340 nan 0.000 0.196 124 Q C 2.588 178.546 176.000 -0.070 0.000 0.958 124 Q CA 2.266 58.028 55.803 -0.068 0.000 0.841 124 Q CB 0.357 29.039 28.738 -0.093 0.000 0.915 124 Q HN -0.502 7.581 8.270 -0.063 0.149 0.455 125 L N 0.464 121.641 121.223 -0.076 0.000 2.013 125 L HA -0.431 nan 4.340 nan 0.000 0.212 125 L C 2.288 179.144 176.870 -0.023 0.000 1.073 125 L CA 3.128 57.932 54.840 -0.059 0.000 0.753 125 L CB -0.294 41.747 42.059 -0.031 0.000 0.890 125 L HN -0.109 8.074 8.230 -0.080 0.000 0.432 126 K N -2.163 118.227 120.400 -0.016 0.000 2.360 126 K HA -0.267 nan 4.320 nan 0.000 0.201 126 K C 1.124 177.717 176.600 -0.010 0.000 1.046 126 K CA 2.529 58.812 56.287 -0.007 0.000 0.945 126 K CB -0.245 32.252 32.500 -0.005 0.000 0.750 126 K HN -0.337 7.900 8.250 -0.020 0.000 0.464 127 S N -3.523 112.165 115.700 -0.020 0.000 2.593 127 S HA -0.011 nan 4.470 nan 0.000 0.217 127 S C 0.984 175.573 174.600 -0.018 0.000 0.966 127 S CA 0.070 58.258 58.200 -0.019 0.000 0.914 127 S CB 0.702 63.886 63.200 -0.026 0.000 0.776 127 S HN -0.418 7.701 8.310 -0.028 0.173 0.523 128 G N 1.148 109.938 108.800 -0.017 0.000 2.238 128 G HA2 -0.321 nan 3.960 nan 0.000 0.217 128 G HA3 -0.321 nan 3.960 nan 0.000 0.217 128 G C -1.586 173.302 174.900 -0.020 0.000 0.996 128 G CA 0.005 45.098 45.100 -0.011 0.000 0.632 128 G HN 0.025 8.128 8.290 -0.018 0.177 0.503 129 T N -2.511 112.016 114.554 -0.044 0.000 2.940 129 T HA 0.947 nan 4.350 nan 0.000 0.288 129 T C -1.558 173.060 174.700 -0.137 0.000 1.045 129 T CA -2.715 59.344 62.100 -0.068 0.000 1.018 129 T CB 2.957 71.788 68.868 -0.062 0.000 1.151 129 T HN -0.762 7.450 8.240 -0.048 0.000 0.529 130 A N 0.912 123.616 122.820 -0.192 0.000 2.414 130 A HA 0.401 nan 4.320 nan 0.000 0.286 130 A C -2.079 175.330 177.584 -0.292 0.000 1.073 130 A CA -0.540 51.278 52.037 -0.365 0.000 0.727 130 A CB 2.411 20.967 19.000 -0.740 0.000 1.215 130 A HN 0.665 8.731 8.150 -0.141 0.000 0.430 131 S N 3.775 119.328 115.700 -0.244 0.000 2.530 131 S HA 0.650 nan 4.470 nan 0.000 0.322 131 S C -0.873 173.645 174.600 -0.138 0.000 1.085 131 S CA -0.633 57.465 58.200 -0.170 0.000 1.096 131 S CB 1.199 64.335 63.200 -0.108 0.000 0.988 131 S HN 0.075 8.499 8.310 -0.240 -0.258 0.466 132 V N 6.120 125.951 119.914 -0.140 0.000 2.370 132 V HA 0.319 nan 4.120 nan 0.000 0.279 132 V C -1.372 174.806 176.094 0.140 0.000 1.029 132 V CA -0.846 61.465 62.300 0.018 0.000 0.870 132 V CB 0.767 32.603 31.823 0.021 0.000 0.984 132 V HN 0.640 8.699 8.190 -0.219 0.000 0.451 133 V N 4.176 124.303 119.914 0.355 0.000 2.581 133 V HA 0.854 nan 4.120 nan 0.000 0.303 133 V C -2.397 174.090 176.094 0.655 0.000 1.041 133 V CA -3.372 59.214 62.300 0.477 0.000 0.907 133 V CB 2.685 34.681 31.823 0.287 0.000 0.994 133 V HN -0.059 8.344 8.190 0.354 0.000 0.442 134 c N 6.872 125.837 118.600 0.609 0.000 2.345 134 c HA 1.016 nan 4.570 nan 0.000 0.323 134 c C -2.231 172.039 174.090 0.299 0.000 1.276 134 c CA -2.341 54.187 56.329 0.331 0.000 1.543 134 c CB 1.088 43.565 42.510 -0.055 0.000 2.211 134 c HN 0.860 9.364 8.230 0.639 0.110 0.493 135 L N 8.467 129.884 121.223 0.323 0.000 2.322 135 L HA 0.953 nan 4.340 nan 0.000 0.281 135 L C -2.613 174.413 176.870 0.261 0.000 1.014 135 L CA -1.215 53.834 54.840 0.348 0.000 0.815 135 L CB 3.631 46.005 42.059 0.525 0.000 1.247 135 L HN 0.983 9.294 8.230 0.314 0.107 0.421 136 L N 7.239 128.595 121.223 0.222 0.000 2.301 136 L HA 0.415 nan 4.340 nan 0.000 0.278 136 L C -1.893 175.190 176.870 0.354 0.000 1.022 136 L CA -0.970 53.965 54.840 0.158 0.000 0.854 136 L CB 0.556 42.599 42.059 -0.026 0.000 1.226 136 L HN 1.065 9.446 8.230 0.251 0.000 0.429 137 N N 4.747 123.645 118.700 0.330 0.000 2.438 137 N HA 0.235 nan 4.740 nan 0.000 0.282 137 N C -1.140 174.543 175.510 0.288 0.000 1.037 137 N CA -0.825 52.422 53.050 0.328 0.000 0.942 137 N CB 1.551 40.267 38.487 0.382 0.000 1.136 137 N HN 0.761 9.192 8.380 0.260 0.105 0.481 138 N N 3.619 122.438 118.700 0.199 0.000 2.560 138 N HA -0.463 nan 4.740 nan 0.000 0.296 138 N C -1.250 174.364 175.510 0.173 0.000 1.257 138 N CA 1.730 54.841 53.050 0.102 0.000 0.717 138 N CB -1.580 36.957 38.487 0.084 0.000 0.951 138 N HN 0.132 8.609 8.380 0.162 0.000 0.542 139 F N -2.694 117.301 119.950 0.074 0.000 2.629 139 F HA 0.709 nan 4.527 nan 0.000 0.316 139 F C -2.732 173.212 175.800 0.240 0.000 1.081 139 F CA -2.421 55.596 58.000 0.028 0.000 0.954 139 F CB 3.350 42.180 39.000 -0.282 0.000 1.337 139 F HN 0.192 8.176 8.300 -0.343 0.110 0.474 140 Y N -0.377 120.154 120.300 0.386 0.000 2.480 140 Y HA 0.475 nan 4.550 nan 0.000 0.329 140 Y C -2.869 173.335 175.900 0.506 0.000 1.127 140 Y CA -1.941 56.394 58.100 0.391 0.000 1.037 140 Y CB 3.637 42.215 38.460 0.198 0.000 1.320 140 Y HN 0.554 9.171 8.280 0.562 0.000 0.446 141 P HA 0.114 nan 4.420 nan 0.000 0.289 141 P C -1.118 176.163 177.300 -0.033 0.000 1.299 141 P CA -0.976 61.677 63.100 -0.746 0.000 0.766 141 P CB 1.048 32.385 31.700 -0.606 0.000 1.226 142 R N -0.890 119.439 120.500 -0.285 0.000 2.127 142 R HA -0.227 nan 4.340 nan 0.000 0.238 142 R C -0.727 175.618 176.300 0.074 0.000 1.134 142 R CA 1.915 57.822 56.100 -0.321 0.000 0.975 142 R CB 0.110 29.954 30.300 -0.760 0.000 0.865 142 R HN 0.409 8.416 8.270 -0.439 0.000 0.447 143 E N -2.558 117.648 120.200 0.010 0.000 2.498 143 E HA -0.117 nan 4.350 nan 0.000 0.252 143 E C -1.570 175.081 176.600 0.085 0.000 1.025 143 E CA 1.276 57.684 56.400 0.013 0.000 0.938 143 E CB -0.495 29.169 29.700 -0.060 0.000 0.947 143 E HN -0.320 7.969 8.360 -0.073 0.028 0.478 144 A N 3.538 126.379 122.820 0.035 0.000 2.540 144 A HA 0.346 nan 4.320 nan 0.000 0.297 144 A C -2.082 175.463 177.584 -0.065 0.000 1.056 144 A CA -0.459 51.555 52.037 -0.040 0.000 0.700 144 A CB 3.163 21.991 19.000 -0.287 0.000 1.280 144 A HN -0.075 8.088 8.150 0.021 0.000 0.398 145 K N 3.664 124.017 120.400 -0.079 0.000 2.244 145 K HA 0.492 nan 4.320 nan 0.000 0.260 145 K C -1.672 174.865 176.600 -0.105 0.000 0.951 145 K CA -1.174 55.072 56.287 -0.070 0.000 0.826 145 K CB 2.641 35.108 32.500 -0.055 0.000 1.108 145 K HN 0.502 8.701 8.250 -0.084 0.000 0.433 146 V N 5.643 125.498 119.914 -0.097 0.000 2.409 146 V HA 0.455 nan 4.120 nan 0.000 0.291 146 V C -1.129 174.877 176.094 -0.146 0.000 1.020 146 V CA -0.998 61.204 62.300 -0.164 0.000 0.848 146 V CB 0.549 32.275 31.823 -0.161 0.000 0.990 146 V HN 0.526 8.682 8.190 -0.056 0.000 0.430 147 Q N 5.937 125.618 119.800 -0.198 0.000 2.330 147 Q HA 0.373 nan 4.340 nan 0.000 0.269 147 Q C -1.465 174.440 176.000 -0.159 0.000 1.022 147 Q CA -1.531 54.207 55.803 -0.107 0.000 0.796 147 Q CB 3.840 32.542 28.738 -0.060 0.000 1.271 147 Q HN 0.594 8.718 8.270 -0.244 0.000 0.450 148 W N 3.863 125.164 121.300 0.002 0.000 2.361 148 W HA 0.214 nan 4.660 nan 0.000 0.309 148 W C -1.105 175.391 176.519 -0.039 0.000 1.122 148 W CA -0.912 56.435 57.345 0.004 0.000 1.208 148 W CB 1.426 30.908 29.460 0.037 0.000 1.246 148 W HN 0.649 8.988 8.180 0.265 0.000 0.490 149 K N 2.600 123.108 120.400 0.179 0.000 2.502 149 K HA 0.644 nan 4.320 nan 0.000 0.254 149 K C -1.511 175.043 176.600 -0.077 0.000 0.947 149 K CA -0.878 55.423 56.287 0.023 0.000 0.834 149 K CB 2.303 34.787 32.500 -0.027 0.000 1.112 149 K HN 0.827 9.199 8.250 0.203 0.000 0.427 150 V N 5.109 124.899 119.914 -0.207 0.000 2.328 150 V HA 0.207 nan 4.120 nan 0.000 0.278 150 V C -0.336 175.511 176.094 -0.411 0.000 1.021 150 V CA -0.914 61.092 62.300 -0.489 0.000 0.838 150 V CB -0.007 31.404 31.823 -0.687 0.000 0.999 150 V HN 0.309 8.400 8.190 -0.165 0.000 0.447 151 D N 9.116 129.316 120.400 -0.334 0.000 2.723 151 D HA -0.407 nan 4.640 nan 0.000 0.236 151 D C -0.589 175.630 176.300 -0.135 0.000 1.138 151 D CA 1.458 55.342 54.000 -0.192 0.000 0.676 151 D CB -1.688 39.032 40.800 -0.134 0.000 1.069 151 D HN 0.554 8.699 8.370 -0.376 0.000 0.430 152 N N -7.222 111.403 118.700 -0.126 0.000 2.927 152 N HA -0.478 nan 4.740 nan 0.000 0.215 152 N C -1.208 174.255 175.510 -0.078 0.000 0.868 152 N CA 1.766 54.765 53.050 -0.085 0.000 1.075 152 N CB -0.234 38.216 38.487 -0.063 0.000 0.989 152 N HN 0.372 8.659 8.380 -0.146 0.005 0.609 153 A N -0.095 122.665 122.820 -0.101 0.000 2.451 153 A HA 0.001 nan 4.320 nan 0.000 0.266 153 A C -0.608 176.936 177.584 -0.068 0.000 1.119 153 A CA -0.055 51.933 52.037 -0.083 0.000 0.786 153 A CB 0.487 19.426 19.000 -0.101 0.000 1.061 153 A HN -0.535 7.415 8.150 -0.132 0.121 0.503 154 L N 2.586 123.789 121.223 -0.033 0.000 2.499 154 L HA -0.076 nan 4.340 nan 0.000 0.273 154 L C -0.606 176.270 176.870 0.009 0.000 1.195 154 L CA 0.751 55.589 54.840 -0.003 0.000 0.882 154 L CB 0.613 42.672 42.059 0.001 0.000 1.133 154 L HN 0.252 8.464 8.230 -0.031 0.000 0.483 155 Q N 6.825 126.655 119.800 0.051 0.000 2.227 155 Q HA 0.292 nan 4.340 nan 0.000 0.245 155 Q C -0.925 175.118 176.000 0.071 0.000 0.926 155 Q CA -1.379 54.458 55.803 0.056 0.000 0.895 155 Q CB 1.518 30.313 28.738 0.094 0.000 1.230 155 Q HN 0.463 8.786 8.270 0.087 0.000 0.450 156 S N 0.407 116.137 115.700 0.050 0.000 2.543 156 S HA 0.118 nan 4.470 nan 0.000 0.271 156 S C 0.310 174.933 174.600 0.039 0.000 1.148 156 S CA 0.237 58.467 58.200 0.050 0.000 0.914 156 S CB 0.675 63.897 63.200 0.036 0.000 1.096 156 S HN 0.120 8.449 8.310 0.033 0.000 0.471 157 G N 5.491 114.317 108.800 0.044 0.000 2.184 157 G HA2 -0.317 nan 3.960 nan 0.000 0.264 157 G HA3 -0.317 nan 3.960 nan 0.000 0.264 157 G C -0.448 174.465 174.900 0.022 0.000 0.975 157 G CA 0.487 45.607 45.100 0.033 0.000 0.642 157 G HN 0.652 8.975 8.290 0.055 0.000 0.536 158 N N -1.106 117.602 118.700 0.013 0.000 2.275 158 N HA 0.050 nan 4.740 nan 0.000 0.236 158 N C -1.228 174.251 175.510 -0.051 0.000 1.154 158 N CA -0.821 52.219 53.050 -0.016 0.000 0.866 158 N CB 0.307 38.781 38.487 -0.022 0.000 1.093 158 N HN 0.482 8.803 8.380 0.022 0.072 0.515 159 S N -2.760 112.936 115.700 -0.007 0.000 2.627 159 S HA 0.651 nan 4.470 nan 0.000 0.283 159 S C -1.734 172.908 174.600 0.069 0.000 1.127 159 S CA -1.203 57.000 58.200 0.006 0.000 0.863 159 S CB 2.645 65.887 63.200 0.070 0.000 1.121 159 S HN -0.553 7.709 8.310 0.029 0.066 0.479 160 Q N -1.092 118.764 119.800 0.092 0.000 2.359 160 Q HA 0.386 nan 4.340 nan 0.000 0.274 160 Q C -2.240 173.839 176.000 0.131 0.000 1.074 160 Q CA -1.022 54.837 55.803 0.094 0.000 0.810 160 Q CB 3.665 32.440 28.738 0.060 0.000 1.342 160 Q HN 0.410 8.739 8.270 0.098 0.000 0.427 161 E N 3.179 123.450 120.200 0.119 0.000 2.221 161 E HA 0.711 nan 4.350 nan 0.000 0.268 161 E C -1.274 175.390 176.600 0.107 0.000 0.933 161 E CA -1.061 55.415 56.400 0.128 0.000 0.809 161 E CB 3.076 32.847 29.700 0.118 0.000 1.190 161 E HN 0.257 8.676 8.360 0.099 0.000 0.406 162 S N 2.359 118.130 115.700 0.117 0.000 2.572 162 S HA 0.261 nan 4.470 nan 0.000 0.274 162 S C -2.816 171.859 174.600 0.126 0.000 1.150 162 S CA 0.134 58.397 58.200 0.105 0.000 0.944 162 S CB 2.117 65.373 63.200 0.092 0.000 1.071 162 S HN 0.305 8.697 8.310 0.137 0.000 0.479 163 V N 4.904 124.891 119.914 0.120 0.000 2.656 163 V HA 0.624 nan 4.120 nan 0.000 0.307 163 V C -0.565 175.613 176.094 0.139 0.000 1.051 163 V CA -1.822 60.565 62.300 0.145 0.000 0.893 163 V CB 3.321 35.228 31.823 0.139 0.000 0.999 163 V HN 0.046 8.297 8.190 0.102 0.000 0.426 164 T N 7.278 121.921 114.554 0.149 0.000 2.788 164 T HA 0.212 nan 4.350 nan 0.000 0.287 164 T C -0.497 174.313 174.700 0.184 0.000 1.007 164 T CA -0.932 61.244 62.100 0.126 0.000 1.005 164 T CB 0.790 69.706 68.868 0.080 0.000 1.012 164 T HN 0.446 8.779 8.240 0.155 0.000 0.530 165 E N 0.047 120.324 120.200 0.129 0.000 2.319 165 E HA 0.026 nan 4.350 nan 0.000 0.268 165 E C -0.220 176.391 176.600 0.018 0.000 1.050 165 E CA -0.999 55.497 56.400 0.159 0.000 0.878 165 E CB 0.784 30.562 29.700 0.130 0.000 1.066 165 E HN 0.044 8.458 8.360 0.089 0.000 0.406 166 Q N 1.598 121.351 119.800 -0.079 0.000 2.398 166 Q HA -0.241 nan 4.340 nan 0.000 0.329 166 Q C 0.046 175.904 176.000 -0.237 0.000 1.079 166 Q CA 0.589 56.104 55.803 -0.480 0.000 1.041 166 Q CB 0.408 28.936 28.738 -0.350 0.000 1.084 166 Q HN 0.155 8.533 8.270 0.180 0.000 0.386 167 D N 5.872 126.107 120.400 -0.275 0.000 2.458 167 D HA -0.048 nan 4.640 nan 0.000 0.243 167 D C 1.433 177.650 176.300 -0.138 0.000 1.146 167 D CA 0.906 54.813 54.000 -0.156 0.000 0.877 167 D CB 1.632 42.349 40.800 -0.139 0.000 1.176 167 D HN 0.182 8.317 8.370 -0.392 0.000 0.461 168 S N 6.413 122.064 115.700 -0.082 0.000 2.400 168 S HA -0.243 nan 4.470 nan 0.000 0.232 168 S C 0.691 175.242 174.600 -0.082 0.000 1.025 168 S CA 2.737 60.894 58.200 -0.071 0.000 0.993 168 S CB 0.123 63.305 63.200 -0.030 0.000 0.808 168 S HN 0.378 8.655 8.310 -0.055 0.000 0.478 169 K N 0.644 120.999 120.400 -0.074 0.000 2.099 169 K HA 0.009 nan 4.320 nan 0.000 0.203 169 K C 1.045 177.594 176.600 -0.085 0.000 1.047 169 K CA 1.057 57.303 56.287 -0.068 0.000 0.963 169 K CB 0.550 33.021 32.500 -0.047 0.000 0.759 169 K HN -0.486 7.857 8.250 -0.069 -0.134 0.451 170 D N -4.236 116.106 120.400 -0.097 0.000 2.433 170 D HA 0.184 nan 4.640 nan 0.000 0.211 170 D C -0.272 175.933 176.300 -0.157 0.000 1.114 170 D CA -0.639 53.296 54.000 -0.107 0.000 0.837 170 D CB 0.443 41.200 40.800 -0.072 0.000 0.984 170 D HN -0.489 8.141 8.370 -0.096 -0.317 0.505 171 S N -2.688 112.894 115.700 -0.197 0.000 3.445 171 S HA -0.508 nan 4.470 nan 0.000 0.319 171 S C -0.185 174.255 174.600 -0.267 0.000 1.209 171 S CA 1.019 59.056 58.200 -0.271 0.000 0.934 171 S CB -1.134 61.883 63.200 -0.305 0.000 0.999 171 S HN 0.222 8.425 8.310 -0.179 0.000 0.582 172 T N -4.485 109.932 114.554 -0.228 0.000 2.897 172 T HA 0.614 nan 4.350 nan 0.000 0.278 172 T C -1.625 172.814 174.700 -0.435 0.000 0.981 172 T CA -1.736 60.254 62.100 -0.184 0.000 0.973 172 T CB 2.054 70.878 68.868 -0.074 0.000 1.092 172 T HN -0.641 7.671 8.240 -0.198 -0.191 0.543 173 Y N -1.717 118.353 120.300 -0.384 0.000 2.598 173 Y HA 0.717 nan 4.550 nan 0.000 0.340 173 Y C -0.974 174.518 175.900 -0.681 0.000 1.038 173 Y CA -2.033 55.747 58.100 -0.533 0.000 1.100 173 Y CB 4.208 42.237 38.460 -0.719 0.000 1.281 173 Y HN 0.745 8.708 8.280 -0.346 0.110 0.488 174 S N -1.169 114.449 115.700 -0.137 0.000 2.541 174 S HA 0.856 nan 4.470 nan 0.000 0.280 174 S C -2.561 172.192 174.600 0.255 0.000 1.112 174 S CA -0.920 57.343 58.200 0.105 0.000 0.925 174 S CB 2.813 66.081 63.200 0.113 0.000 1.067 174 S HN 0.491 8.803 8.310 0.003 0.000 0.479 175 L N 2.194 123.668 121.223 0.418 0.000 2.409 175 L HA 0.923 nan 4.340 nan 0.000 0.262 175 L C -2.838 174.180 176.870 0.247 0.000 0.992 175 L CA -1.292 53.742 54.840 0.323 0.000 0.817 175 L CB 4.133 46.425 42.059 0.388 0.000 1.350 175 L HN 0.871 9.301 8.230 0.512 0.107 0.411 176 S N 2.418 118.240 115.700 0.202 0.000 2.521 176 S HA 0.706 nan 4.470 nan 0.000 0.295 176 S C -2.197 172.530 174.600 0.211 0.000 1.098 176 S CA -1.665 56.658 58.200 0.205 0.000 0.999 176 S CB 2.242 65.546 63.200 0.174 0.000 1.034 176 S HN 0.856 9.277 8.310 0.185 0.000 0.483 177 S N 2.072 117.936 115.700 0.274 0.000 2.502 177 S HA 0.579 nan 4.470 nan 0.000 0.304 177 S C -1.608 173.277 174.600 0.474 0.000 1.097 177 S CA -1.270 57.149 58.200 0.365 0.000 1.045 177 S CB 1.955 65.391 63.200 0.394 0.000 1.019 177 S HN 0.787 9.275 8.310 0.296 0.000 0.481 178 T N 8.824 123.563 114.554 0.308 0.000 2.815 178 T HA 0.519 nan 4.350 nan 0.000 0.289 178 T C -1.584 173.062 174.700 -0.089 0.000 1.000 178 T CA -0.497 61.685 62.100 0.137 0.000 0.958 178 T CB 1.192 70.104 68.868 0.073 0.000 0.944 178 T HN 0.619 9.010 8.240 0.252 0.000 0.442 179 L N 7.129 128.092 121.223 -0.434 0.000 2.276 179 L HA 0.568 nan 4.340 nan 0.000 0.286 179 L C -1.792 174.890 176.870 -0.314 0.000 1.061 179 L CA -1.001 53.456 54.840 -0.637 0.000 0.807 179 L CB 2.116 43.405 42.059 -1.283 0.000 1.177 179 L HN 0.986 8.941 8.230 -0.460 0.000 0.429 180 T N 8.835 123.275 114.554 -0.190 0.000 2.791 180 T HA 0.631 nan 4.350 nan 0.000 0.288 180 T C -0.931 173.730 174.700 -0.065 0.000 0.999 180 T CA -0.057 61.974 62.100 -0.116 0.000 0.952 180 T CB 0.398 69.221 68.868 -0.076 0.000 0.938 180 T HN 0.410 8.548 8.240 -0.171 0.000 0.444 181 L N 6.025 127.219 121.223 -0.048 0.000 2.309 181 L HA 0.585 nan 4.340 nan 0.000 0.261 181 L C -0.970 175.911 176.870 0.018 0.000 1.021 181 L CA -1.952 52.905 54.840 0.028 0.000 0.823 181 L CB 4.715 46.859 42.059 0.141 0.000 1.366 181 L HN 0.802 8.976 8.230 -0.093 0.000 0.423 182 S N -0.643 115.090 115.700 0.054 0.000 2.617 182 S HA 0.159 nan 4.470 nan 0.000 0.269 182 S C 0.884 175.534 174.600 0.082 0.000 1.292 182 S CA -0.380 57.846 58.200 0.043 0.000 1.010 182 S CB 1.746 64.972 63.200 0.045 0.000 0.944 182 S HN 0.349 8.704 8.310 0.074 0.000 0.536 183 K N 3.160 123.596 120.400 0.060 0.000 2.113 183 K HA -0.426 nan 4.320 nan 0.000 0.208 183 K C 1.548 178.237 176.600 0.148 0.000 1.047 183 K CA 3.754 60.104 56.287 0.106 0.000 0.928 183 K CB -0.247 32.289 32.500 0.061 0.000 0.716 183 K HN 0.528 8.707 8.250 0.029 0.088 0.446 184 A N -1.917 120.958 122.820 0.093 0.000 1.858 184 A HA -0.238 nan 4.320 nan 0.000 0.216 184 A C 2.248 179.876 177.584 0.073 0.000 1.190 184 A CA 3.066 55.144 52.037 0.068 0.000 0.617 184 A CB -0.930 18.095 19.000 0.041 0.000 0.827 184 A HN 0.182 8.360 8.150 0.071 0.015 0.443 185 D N -1.892 118.570 120.400 0.105 0.000 2.219 185 D HA -0.236 nan 4.640 nan 0.000 0.205 185 D C 1.839 178.276 176.300 0.228 0.000 0.970 185 D CA 2.877 56.953 54.000 0.127 0.000 0.851 185 D CB -0.147 40.748 40.800 0.158 0.000 0.943 185 D HN -0.619 7.814 8.370 0.104 0.000 0.488 186 Y N 0.616 121.002 120.300 0.142 0.000 2.163 186 Y HA -0.431 nan 4.550 nan 0.000 0.288 186 Y C 1.911 177.934 175.900 0.206 0.000 1.136 186 Y CA 3.285 61.516 58.100 0.219 0.000 1.147 186 Y CB 0.244 38.747 38.460 0.071 0.000 0.987 186 Y HN -0.182 8.258 8.280 0.315 0.029 0.509 187 E N -2.183 118.040 120.200 0.038 0.000 2.472 187 E HA -0.295 nan 4.350 nan 0.000 0.200 187 E C 1.530 178.053 176.600 -0.129 0.000 1.046 187 E CA 2.228 58.583 56.400 -0.075 0.000 0.871 187 E CB -0.686 29.024 29.700 0.018 0.000 0.806 187 E HN -0.379 8.085 8.360 0.172 0.000 0.533 188 K N -3.433 116.836 120.400 -0.217 0.000 2.487 188 K HA -0.108 nan 4.320 nan 0.000 0.192 188 K C -0.108 176.105 176.600 -0.645 0.000 1.027 188 K CA 0.656 56.684 56.287 -0.432 0.000 1.054 188 K CB 0.025 32.189 32.500 -0.560 0.000 0.824 188 K HN -0.056 7.926 8.250 -0.146 0.180 0.510 189 H N -2.866 116.169 119.070 -0.058 0.000 2.946 189 H HA 0.389 nan 4.556 nan 0.000 0.365 189 H C -1.319 173.952 175.328 -0.094 0.000 1.197 189 H CA -1.652 54.327 56.048 -0.115 0.000 1.131 189 H CB 3.649 33.268 29.762 -0.239 0.000 1.849 189 H HN -0.588 7.518 8.280 -0.164 0.075 0.555 190 K N -1.003 119.405 120.400 0.012 0.000 2.267 190 K HA 0.183 nan 4.320 nan 0.000 0.213 190 K C -0.280 176.310 176.600 -0.018 0.000 1.060 190 K CA 1.654 57.947 56.287 0.009 0.000 0.935 190 K CB 1.323 33.822 32.500 -0.001 0.000 1.096 190 K HN -0.228 8.382 8.250 -0.003 -0.361 0.468 191 V N 1.415 121.247 119.914 -0.136 0.000 2.432 191 V HA 0.243 nan 4.120 nan 0.000 0.271 191 V C -1.190 174.666 176.094 -0.397 0.000 1.046 191 V CA 0.120 62.307 62.300 -0.187 0.000 0.945 191 V CB -0.745 31.001 31.823 -0.129 0.000 0.992 191 V HN -0.766 7.560 8.190 -0.137 -0.218 0.471 192 Y N 7.297 127.334 120.300 -0.437 0.000 2.328 192 Y HA 0.461 nan 4.550 nan 0.000 0.337 192 Y C -1.974 173.816 175.900 -0.183 0.000 0.966 192 Y CA -1.595 56.297 58.100 -0.346 0.000 1.136 192 Y CB 1.802 39.900 38.460 -0.603 0.000 1.170 192 Y HN 0.650 8.700 8.280 -0.384 0.000 0.470 193 A N 3.782 126.653 122.820 0.084 0.000 2.401 193 A HA 0.792 nan 4.320 nan 0.000 0.310 193 A C -2.687 174.891 177.584 -0.009 0.000 1.075 193 A CA -2.363 49.698 52.037 0.040 0.000 0.746 193 A CB 3.748 22.726 19.000 -0.038 0.000 1.277 193 A HN 0.751 8.953 8.150 0.087 0.000 0.425 194 c N 3.231 121.707 118.600 -0.207 0.000 2.316 194 c HA 0.604 nan 4.570 nan 0.000 0.324 194 c C -1.688 172.204 174.090 -0.329 0.000 1.226 194 c CA -2.167 53.836 56.329 -0.544 0.000 1.450 194 c CB 0.884 42.954 42.510 -0.734 0.000 2.123 194 c HN 0.763 8.917 8.230 -0.126 0.000 0.454 195 E N 9.176 129.202 120.200 -0.290 0.000 2.134 195 E HA 0.604 nan 4.350 nan 0.000 0.278 195 E C -2.002 174.476 176.600 -0.202 0.000 0.959 195 E CA -1.214 55.069 56.400 -0.194 0.000 0.783 195 E CB 2.734 32.354 29.700 -0.134 0.000 1.095 195 E HN 0.724 8.890 8.360 -0.323 0.000 0.399 196 V N 8.295 128.101 119.914 -0.180 0.000 2.398 196 V HA 0.580 nan 4.120 nan 0.000 0.286 196 V C -1.419 174.602 176.094 -0.122 0.000 1.026 196 V CA -1.151 61.045 62.300 -0.173 0.000 0.868 196 V CB 1.548 33.250 31.823 -0.201 0.000 0.982 196 V HN 0.918 9.009 8.190 -0.165 0.000 0.443 197 T N 10.113 124.605 114.554 -0.104 0.000 2.792 197 T HA 0.580 nan 4.350 nan 0.000 0.280 197 T C -2.167 172.515 174.700 -0.029 0.000 0.990 197 T CA -0.758 61.302 62.100 -0.066 0.000 0.960 197 T CB 1.050 69.879 68.868 -0.065 0.000 0.939 197 T HN 0.596 8.765 8.240 -0.118 0.000 0.439 198 H N 5.191 124.182 119.070 -0.130 0.000 3.085 198 H HA 0.261 nan 4.556 nan 0.000 0.356 198 H C -0.352 174.934 175.328 -0.070 0.000 1.178 198 H CA -0.348 55.623 56.048 -0.128 0.000 1.214 198 H CB 2.379 32.024 29.762 -0.195 0.000 1.881 198 H HN 0.289 8.573 8.280 0.007 0.000 0.538 199 Q N 7.782 127.218 119.800 -0.606 0.000 2.173 199 Q HA -0.323 nan 4.340 nan 0.000 0.208 199 Q C 0.919 176.841 176.000 -0.129 0.000 0.989 199 Q CA 2.822 58.420 55.803 -0.341 0.000 0.872 199 Q CB 0.147 28.662 28.738 -0.371 0.000 0.909 199 Q HN 0.915 8.623 8.270 -0.936 0.000 0.420 200 G N -3.200 105.615 108.800 0.024 0.000 2.848 200 G HA2 -0.088 nan 3.960 nan 0.000 0.208 200 G HA3 -0.088 nan 3.960 nan 0.000 0.208 200 G C -0.624 174.347 174.900 0.119 0.000 1.152 200 G CA -0.126 45.082 45.100 0.180 0.000 0.789 200 G HN -0.270 7.979 8.290 -0.029 0.024 0.531 201 L N -0.315 120.957 121.223 0.083 0.000 2.307 201 L HA 0.274 nan 4.340 nan 0.000 0.284 201 L C 0.252 177.123 176.870 0.001 0.000 1.023 201 L CA -0.748 54.110 54.840 0.031 0.000 0.810 201 L CB 1.417 43.484 42.059 0.014 0.000 1.231 201 L HN -0.491 7.601 8.230 0.071 0.180 0.423 202 S N 3.770 119.468 115.700 -0.004 0.000 2.359 202 S HA -0.176 nan 4.470 nan 0.000 0.224 202 S C 0.301 174.889 174.600 -0.020 0.000 1.035 202 S CA 1.935 60.129 58.200 -0.011 0.000 1.018 202 S CB 0.326 63.520 63.200 -0.010 0.000 0.876 202 S HN 0.381 8.689 8.310 -0.002 0.000 0.448 203 S N 0.753 116.439 115.700 -0.023 0.000 2.599 203 S HA 0.426 nan 4.470 nan 0.000 0.287 203 S C -2.539 172.039 174.600 -0.038 0.000 1.105 203 S CA -2.127 56.055 58.200 -0.030 0.000 0.899 203 S CB 1.574 64.757 63.200 -0.029 0.000 1.100 203 S HN -0.414 7.883 8.310 -0.022 0.000 0.482 204 P HA -0.009 nan 4.420 nan 0.000 0.265 204 P C -1.725 175.536 177.300 -0.065 0.000 1.193 204 P CA 0.166 63.230 63.100 -0.059 0.000 0.765 204 P CB 0.410 32.073 31.700 -0.062 0.000 0.823 205 V N 5.231 125.096 119.914 -0.082 0.000 2.472 205 V HA 0.209 nan 4.120 nan 0.000 0.290 205 V C -0.512 175.517 176.094 -0.107 0.000 1.037 205 V CA -0.577 61.669 62.300 -0.090 0.000 0.908 205 V CB 2.280 34.041 31.823 -0.103 0.000 0.985 205 V HN 0.210 8.347 8.190 -0.089 0.000 0.454 206 T N 8.514 123.012 114.554 -0.093 0.000 2.807 206 T HA 0.565 nan 4.350 nan 0.000 0.279 206 T C -1.212 173.438 174.700 -0.083 0.000 0.993 206 T CA -0.687 61.354 62.100 -0.097 0.000 0.970 206 T CB 0.983 69.805 68.868 -0.076 0.000 0.950 206 T HN 0.195 8.388 8.240 -0.078 0.000 0.441 207 K N 6.406 126.753 120.400 -0.089 0.000 2.323 207 K HA 0.555 nan 4.320 nan 0.000 0.259 207 K C -1.550 175.058 176.600 0.013 0.000 0.947 207 K CA -1.926 54.334 56.287 -0.046 0.000 0.819 207 K CB 2.852 35.310 32.500 -0.070 0.000 1.109 207 K HN 0.610 8.787 8.250 -0.121 0.000 0.429 208 S N 0.488 116.226 115.700 0.064 0.000 2.651 208 S HA 0.773 nan 4.470 nan 0.000 0.279 208 S C -1.180 173.549 174.600 0.215 0.000 1.148 208 S CA -1.252 57.007 58.200 0.098 0.000 0.837 208 S CB 3.316 66.521 63.200 0.009 0.000 1.138 208 S HN 0.169 8.511 8.310 0.054 0.000 0.478 209 F N -4.324 115.711 119.950 0.141 0.000 2.645 209 F HA 0.323 nan 4.527 nan 0.000 0.310 209 F C -2.578 173.321 175.800 0.166 0.000 1.102 209 F CA -1.363 56.717 58.000 0.133 0.000 0.952 209 F CB 2.418 41.500 39.000 0.135 0.000 1.326 209 F HN 0.306 8.507 8.300 -0.166 0.000 0.456 210 N N 1.644 120.523 118.700 0.298 0.000 2.469 210 N HA 0.232 nan 4.740 nan 0.000 0.253 210 N C -0.843 174.850 175.510 0.304 0.000 0.970 210 N CA -0.996 52.163 53.050 0.182 0.000 0.940 210 N CB 1.247 39.805 38.487 0.118 0.000 1.128 210 N HN 0.522 9.134 8.380 0.386 0.000 0.503 211 R N 7.158 127.826 120.500 0.280 0.000 2.585 211 R HA -0.150 nan 4.340 nan 0.000 0.275 211 R C 0.075 176.461 176.300 0.144 0.000 1.018 211 R CA 2.286 58.544 56.100 0.263 0.000 1.072 211 R CB 0.438 30.774 30.300 0.061 0.000 0.953 211 R HN 0.724 9.008 8.270 0.190 0.100 0.419 212 G N 5.042 113.922 108.800 0.132 0.000 2.284 212 G HA2 -0.355 nan 3.960 nan 0.000 0.216 212 G HA3 -0.355 nan 3.960 nan 0.000 0.216 212 G C 0.128 175.081 174.900 0.088 0.000 1.009 212 G CA 0.115 45.266 45.100 0.086 0.000 0.625 212 G HN 0.440 8.827 8.290 0.162 0.000 0.501 213 E N -0.487 119.782 120.200 0.116 0.000 2.478 213 E HA -0.035 nan 4.350 nan 0.000 0.194 213 E C 0.357 177.014 176.600 0.095 0.000 1.045 213 E CA 0.399 56.859 56.400 0.100 0.000 0.868 213 E CB 0.893 30.662 29.700 0.114 0.000 0.885 213 E HN -0.206 8.153 8.360 0.151 0.092 0.505 214 C N 0.000 119.366 119.300 0.110 0.000 2.653 214 C HA 0.000 nan 4.460 nan 0.000 0.325 214 C CA 0.000 59.063 59.018 0.076 0.000 1.963 214 C CB 0.000 27.784 27.740 0.073 0.000 2.134 214 C HN 0.000 8.331 8.230 0.136 -0.020 0.568