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 1gaf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGERVS LTcRASQEIN GYLGWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLHSGVPK 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 0.000 176.297 176.300 -0.004 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 3.002 123.560 120.570 -0.021 0.000 2.471 2 I HA -0.036 nan 4.170 nan 0.000 0.286 2 I C -0.694 175.409 176.117 -0.024 0.000 1.079 2 I CA 0.210 61.494 61.300 -0.028 0.000 1.398 2 I CB 0.366 38.333 38.000 -0.055 0.000 1.403 2 I HN 0.538 8.730 8.210 -0.030 0.000 0.530 3 Q N 7.272 127.067 119.800 -0.008 0.000 2.256 3 Q HA 0.361 nan 4.340 nan 0.000 0.257 3 Q C -1.211 174.791 176.000 0.002 0.000 0.936 3 Q CA -0.943 54.863 55.803 0.004 0.000 0.903 3 Q CB 2.043 30.792 28.738 0.019 0.000 1.263 3 Q HN 0.383 8.651 8.270 -0.003 0.000 0.440 4 M N 2.548 122.151 119.600 0.006 0.000 2.101 4 M HA 0.455 nan 4.480 nan 0.000 0.340 4 M C -0.351 175.975 176.300 0.042 0.000 1.057 4 M CA -2.013 53.289 55.300 0.004 0.000 0.984 4 M CB 0.056 32.636 32.600 -0.033 0.000 1.560 4 M HN 0.491 8.791 8.290 0.017 0.000 0.435 5 T N 7.838 122.424 114.554 0.053 0.000 2.753 5 T HA 0.281 nan 4.350 nan 0.000 0.297 5 T C -1.371 173.383 174.700 0.089 0.000 0.981 5 T CA -0.325 61.816 62.100 0.069 0.000 0.956 5 T CB 0.086 68.992 68.868 0.062 0.000 0.936 5 T HN 0.621 8.891 8.240 0.049 0.000 0.463 6 Q N 7.582 127.444 119.800 0.103 0.000 2.257 6 Q HA 0.497 nan 4.340 nan 0.000 0.255 6 Q C -1.031 175.040 176.000 0.120 0.000 0.920 6 Q CA -0.822 55.062 55.803 0.135 0.000 0.927 6 Q CB 1.526 30.356 28.738 0.154 0.000 1.229 6 Q HN 0.451 8.781 8.270 0.100 0.000 0.433 7 S N 7.819 123.596 115.700 0.129 0.000 2.540 7 S HA 0.600 nan 4.470 nan 0.000 0.275 7 S C -2.812 171.844 174.600 0.093 0.000 1.123 7 S CA -2.213 56.045 58.200 0.096 0.000 0.907 7 S CB 1.512 64.759 63.200 0.079 0.000 1.081 7 S HN 0.721 9.127 8.310 0.160 0.000 0.476 8 P HA 0.541 nan 4.420 nan 0.000 0.281 8 P C -0.049 177.290 177.300 0.065 0.000 1.281 8 P CA -1.344 61.792 63.100 0.061 0.000 0.811 8 P CB 2.047 33.776 31.700 0.049 0.000 1.154 9 S N -2.711 113.024 115.700 0.058 0.000 2.478 9 S HA -0.066 nan 4.470 nan 0.000 0.222 9 S C 0.381 175.013 174.600 0.054 0.000 1.008 9 S CA 1.827 60.059 58.200 0.054 0.000 0.928 9 S CB 0.245 63.475 63.200 0.051 0.000 0.781 9 S HN 0.307 8.648 8.310 0.053 0.000 0.518 10 S N 0.624 116.359 115.700 0.058 0.000 2.549 10 S HA 0.785 nan 4.470 nan 0.000 0.280 10 S C -2.155 172.491 174.600 0.076 0.000 1.109 10 S CA -0.119 58.123 58.200 0.070 0.000 0.905 10 S CB 2.935 66.172 63.200 0.061 0.000 1.081 10 S HN -0.632 7.711 8.310 0.054 0.000 0.477 11 L N 4.506 125.790 121.223 0.101 0.000 2.526 11 L HA 0.403 nan 4.340 nan 0.000 0.263 11 L C -2.457 174.503 176.870 0.151 0.000 0.943 11 L CA 0.164 55.066 54.840 0.102 0.000 0.859 11 L CB 3.301 45.406 42.059 0.077 0.000 1.313 11 L HN 0.536 8.838 8.230 0.121 0.000 0.406 12 S N 6.387 122.176 115.700 0.149 0.000 2.437 12 S HA 0.909 nan 4.470 nan 0.000 0.305 12 S C -2.050 172.657 174.600 0.178 0.000 1.109 12 S CA -0.740 57.577 58.200 0.194 0.000 1.099 12 S CB 1.081 64.403 63.200 0.204 0.000 1.004 12 S HN 0.201 8.582 8.310 0.118 0.000 0.475 13 A N 4.344 127.305 122.820 0.236 0.000 2.587 13 A HA 0.508 nan 4.320 nan 0.000 0.293 13 A C -1.757 175.978 177.584 0.253 0.000 1.087 13 A CA -0.960 51.203 52.037 0.210 0.000 0.692 13 A CB 3.569 22.672 19.000 0.170 0.000 1.291 13 A HN 0.803 9.136 8.150 0.305 0.000 0.407 14 S N -0.339 115.460 115.700 0.166 0.000 2.672 14 S HA 0.346 nan 4.470 nan 0.000 0.276 14 S C -0.587 174.137 174.600 0.207 0.000 1.207 14 S CA -0.731 57.550 58.200 0.135 0.000 1.002 14 S CB 1.436 64.669 63.200 0.056 0.000 0.998 14 S HN -0.028 8.640 8.310 0.117 -0.288 0.542 15 L N 0.191 121.525 121.223 0.185 0.000 2.453 15 L HA -0.264 nan 4.340 nan 0.000 0.272 15 L C 1.385 178.297 176.870 0.070 0.000 1.182 15 L CA 1.749 56.696 54.840 0.178 0.000 0.858 15 L CB -0.465 41.673 42.059 0.131 0.000 1.120 15 L HN 0.285 8.579 8.230 0.107 0.000 0.474 16 G N 2.127 110.942 108.800 0.026 0.000 2.176 16 G HA2 -0.457 nan 3.960 nan 0.000 0.253 16 G HA3 -0.457 nan 3.960 nan 0.000 0.253 16 G C -0.900 173.982 174.900 -0.031 0.000 0.979 16 G CA -0.265 44.827 45.100 -0.014 0.000 0.641 16 G HN 0.769 8.950 8.290 0.019 0.120 0.530 17 E N 0.630 120.816 120.200 -0.023 0.000 2.319 17 E HA 0.043 nan 4.350 nan 0.000 0.268 17 E C -1.367 175.183 176.600 -0.084 0.000 1.050 17 E CA -1.429 54.950 56.400 -0.035 0.000 0.878 17 E CB 2.026 31.725 29.700 -0.001 0.000 1.066 17 E HN -0.613 7.686 8.360 0.003 0.062 0.406 18 R N 3.380 123.831 120.500 -0.082 0.000 2.265 18 R HA 0.377 nan 4.340 nan 0.000 0.319 18 R C -0.838 175.397 176.300 -0.109 0.000 1.006 18 R CA -0.455 55.578 56.100 -0.112 0.000 0.880 18 R CB 0.920 31.165 30.300 -0.092 0.000 1.077 18 R HN 0.148 8.383 8.270 -0.059 0.000 0.454 19 V N 2.365 122.188 119.914 -0.151 0.000 2.962 19 V HA 0.548 nan 4.120 nan 0.000 0.313 19 V C -1.763 174.228 176.094 -0.172 0.000 1.099 19 V CA -2.262 59.953 62.300 -0.142 0.000 0.971 19 V CB 3.423 35.156 31.823 -0.151 0.000 1.028 19 V HN 0.279 8.353 8.190 -0.193 0.000 0.430 20 S N 1.565 117.182 115.700 -0.139 0.000 2.557 20 S HA 0.745 nan 4.470 nan 0.000 0.291 20 S C -1.448 173.076 174.600 -0.126 0.000 1.116 20 S CA -0.504 57.607 58.200 -0.149 0.000 0.992 20 S CB 1.960 65.102 63.200 -0.098 0.000 1.028 20 S HN 0.063 8.311 8.310 -0.102 0.000 0.484 21 L N 4.243 125.358 121.223 -0.179 0.000 2.346 21 L HA 0.688 nan 4.340 nan 0.000 0.274 21 L C -1.408 175.487 176.870 0.043 0.000 1.007 21 L CA -0.506 54.281 54.840 -0.088 0.000 0.818 21 L CB 2.825 44.776 42.059 -0.181 0.000 1.284 21 L HN 0.685 8.751 8.230 -0.274 0.000 0.424 22 T N 3.759 118.432 114.554 0.199 0.000 2.893 22 T HA 0.628 nan 4.350 nan 0.000 0.291 22 T C -1.995 172.917 174.700 0.353 0.000 1.028 22 T CA -0.360 61.916 62.100 0.295 0.000 0.995 22 T CB 2.831 71.796 68.868 0.162 0.000 1.051 22 T HN 0.541 8.881 8.240 0.167 0.000 0.470 23 c N 4.370 123.188 118.600 0.364 0.000 2.397 23 c HA 0.648 nan 4.570 nan 0.000 0.325 23 c C -1.659 172.550 174.090 0.199 0.000 1.201 23 c CA -0.708 55.745 56.329 0.206 0.000 1.377 23 c CB 2.613 45.133 42.510 0.017 0.000 2.038 23 c HN 0.965 9.349 8.230 0.434 0.106 0.457 24 R N 5.125 125.709 120.500 0.140 0.000 2.346 24 R HA 0.658 nan 4.340 nan 0.000 0.311 24 R C -2.045 174.313 176.300 0.096 0.000 0.983 24 R CA -1.561 54.620 56.100 0.135 0.000 0.880 24 R CB 2.950 33.307 30.300 0.095 0.000 1.100 24 R HN 0.764 9.103 8.270 0.115 0.000 0.453 25 A N 5.927 128.817 122.820 0.117 0.000 2.301 25 A HA 0.383 nan 4.320 nan 0.000 0.298 25 A C -0.752 176.862 177.584 0.049 0.000 1.185 25 A CA -1.394 50.677 52.037 0.056 0.000 0.830 25 A CB 0.861 19.895 19.000 0.056 0.000 1.112 25 A HN -0.069 8.192 8.150 0.186 0.000 0.508 26 S N 1.434 117.149 115.700 0.025 0.000 2.453 26 S HA -0.250 nan 4.470 nan 0.000 0.231 26 S C 0.260 174.873 174.600 0.021 0.000 1.005 26 S CA 2.033 60.247 58.200 0.023 0.000 0.949 26 S CB 0.518 63.728 63.200 0.016 0.000 0.774 26 S HN 0.228 8.545 8.310 0.011 0.000 0.510 27 Q N -1.520 118.290 119.800 0.017 0.000 2.544 27 Q HA 0.108 nan 4.340 nan 0.000 0.291 27 Q C -2.049 173.967 176.000 0.027 0.000 1.068 27 Q CA -1.498 54.315 55.803 0.017 0.000 0.785 27 Q CB 2.769 31.509 28.738 0.003 0.000 1.481 27 Q HN -0.815 7.421 8.270 0.012 0.041 0.430 28 E N 1.127 121.345 120.200 0.029 0.000 2.417 28 E HA -0.118 nan 4.350 nan 0.000 0.261 28 E C -0.430 176.189 176.600 0.032 0.000 1.000 28 E CA 0.776 57.203 56.400 0.044 0.000 0.919 28 E CB -0.074 29.647 29.700 0.035 0.000 0.955 28 E HN 0.127 8.500 8.360 0.022 0.000 0.455 29 I N 0.275 120.872 120.570 0.045 0.000 4.154 29 I HA 0.286 nan 4.170 nan 0.000 0.334 29 I C -0.084 176.060 176.117 0.044 0.000 1.371 29 I CA -1.136 60.162 61.300 -0.003 0.000 1.110 29 I CB 0.601 38.517 38.000 -0.141 0.000 1.085 29 I HN 0.156 8.426 8.210 0.100 0.000 0.398 30 N N 1.488 120.224 118.700 0.060 0.000 2.686 30 N HA -0.427 nan 4.740 nan 0.000 0.261 30 N C 0.592 176.003 175.510 -0.164 0.000 1.001 30 N CA 1.054 54.099 53.050 -0.010 0.000 0.764 30 N CB -1.593 36.884 38.487 -0.016 0.000 0.898 30 N HN -0.033 8.660 8.380 0.086 -0.261 0.544 31 G N -5.336 103.465 108.800 0.003 0.000 2.220 31 G HA2 -0.472 nan 3.960 nan 0.000 0.269 31 G HA3 -0.472 nan 3.960 nan 0.000 0.269 31 G C -0.023 174.713 174.900 -0.272 0.000 0.977 31 G CA 0.620 45.690 45.100 -0.050 0.000 0.634 31 G HN 0.017 8.452 8.290 0.242 0.000 0.539 32 Y N 2.577 122.682 120.300 -0.326 0.000 2.624 32 Y HA -0.116 nan 4.550 nan 0.000 0.354 32 Y C -1.279 174.122 175.900 -0.831 0.000 1.051 32 Y CA 0.849 58.512 58.100 -0.728 0.000 1.377 32 Y CB -0.656 37.279 38.460 -0.875 0.000 1.168 32 Y HN -0.463 7.555 8.280 -0.279 0.094 0.525 33 L N 4.471 125.433 121.223 -0.435 0.000 2.666 33 L HA 0.319 nan 4.340 nan 0.000 0.259 33 L C -2.329 174.559 176.870 0.031 0.000 0.919 33 L CA 0.559 55.208 54.840 -0.319 0.000 0.927 33 L CB 4.514 46.218 42.059 -0.591 0.000 1.423 33 L HN -0.426 7.682 8.230 -0.203 0.000 0.426 34 G N 2.117 110.952 108.800 0.060 0.000 2.473 34 G HA2 0.749 nan 3.960 nan 0.000 0.321 34 G HA3 0.749 nan 3.960 nan 0.000 0.321 34 G C -2.866 172.007 174.900 -0.045 0.000 1.200 34 G CA -1.227 43.965 45.100 0.153 0.000 0.963 34 G HN 0.528 8.798 8.290 -0.034 0.000 0.483 35 W N -1.249 120.154 121.300 0.172 0.000 2.785 35 W HA 0.741 nan 4.660 nan 0.000 0.333 35 W C -1.362 175.256 176.519 0.164 0.000 1.062 35 W CA -1.133 56.318 57.345 0.177 0.000 1.233 35 W CB 3.551 33.106 29.460 0.158 0.000 1.413 35 W HN 0.452 8.772 8.180 0.405 0.103 0.489 36 L N 0.431 121.932 121.223 0.463 0.000 2.354 36 L HA 0.814 nan 4.340 nan 0.000 0.264 36 L C -2.057 174.975 176.870 0.271 0.000 1.008 36 L CA -1.579 53.441 54.840 0.300 0.000 0.819 36 L CB 3.821 46.044 42.059 0.274 0.000 1.339 36 L HN 0.948 9.516 8.230 0.563 0.000 0.420 37 Q N -0.087 119.753 119.800 0.068 0.000 2.353 37 Q HA 0.574 nan 4.340 nan 0.000 0.268 37 Q C -2.622 173.314 176.000 -0.106 0.000 1.045 37 Q CA -1.527 54.172 55.803 -0.175 0.000 0.811 37 Q CB 4.185 32.770 28.738 -0.255 0.000 1.305 37 Q HN 0.458 8.752 8.270 0.039 0.000 0.447 38 Q N 6.905 126.631 119.800 -0.123 0.000 2.327 38 Q HA 0.541 nan 4.340 nan 0.000 0.270 38 Q C -1.633 174.327 176.000 -0.067 0.000 1.022 38 Q CA -1.364 54.418 55.803 -0.034 0.000 0.773 38 Q CB 3.237 32.022 28.738 0.079 0.000 1.251 38 Q HN 0.944 8.962 8.270 -0.244 0.105 0.457 39 K N 7.296 127.668 120.400 -0.046 0.000 2.138 39 K HA 0.277 nan 4.320 nan 0.000 0.251 39 K C -0.606 175.995 176.600 0.002 0.000 1.015 39 K CA -1.931 54.342 56.287 -0.023 0.000 0.917 39 K CB -0.822 31.672 32.500 -0.010 0.000 1.021 39 K HN 0.372 8.598 8.250 -0.041 0.000 0.485 40 P HA -0.163 nan 4.420 nan 0.000 0.226 40 P C -1.290 176.021 177.300 0.018 0.000 1.146 40 P CA 2.203 65.318 63.100 0.026 0.000 0.773 40 P CB -0.543 31.177 31.700 0.034 0.000 0.772 41 D N -4.212 116.194 120.400 0.010 0.000 2.339 41 D HA -0.064 nan 4.640 nan 0.000 0.217 41 D C 1.220 177.520 176.300 -0.000 0.000 1.050 41 D CA -0.896 53.108 54.000 0.005 0.000 0.856 41 D CB -0.976 39.826 40.800 0.004 0.000 0.922 41 D HN -0.411 7.912 8.370 0.009 0.053 0.518 42 G N 0.016 108.816 108.800 -0.001 0.000 2.195 42 G HA2 -0.366 nan 3.960 nan 0.000 0.246 42 G HA3 -0.366 nan 3.960 nan 0.000 0.246 42 G C -0.278 174.612 174.900 -0.017 0.000 0.984 42 G CA 0.153 45.247 45.100 -0.009 0.000 0.633 42 G HN 0.033 8.143 8.290 0.003 0.182 0.525 43 T N 4.116 118.661 114.554 -0.015 0.000 2.834 43 T HA -0.030 nan 4.350 nan 0.000 0.298 43 T C -1.015 173.668 174.700 -0.028 0.000 0.966 43 T CA 2.210 64.298 62.100 -0.021 0.000 1.141 43 T CB 0.387 69.244 68.868 -0.017 0.000 0.905 43 T HN -0.581 7.812 8.240 -0.011 -0.160 0.535 44 I N 5.248 125.800 120.570 -0.030 0.000 2.441 44 I HA 0.575 nan 4.170 nan 0.000 0.295 44 I C -1.196 174.896 176.117 -0.040 0.000 0.994 44 I CA -0.945 60.338 61.300 -0.029 0.000 1.144 44 I CB 1.592 39.576 38.000 -0.027 0.000 1.314 44 I HN 0.179 8.372 8.210 -0.029 0.000 0.445 45 K N 5.795 126.163 120.400 -0.053 0.000 2.464 45 K HA 0.454 nan 4.320 nan 0.000 0.253 45 K C -1.874 174.662 176.600 -0.107 0.000 0.933 45 K CA -1.938 54.286 56.287 -0.105 0.000 0.801 45 K CB 3.367 35.785 32.500 -0.136 0.000 1.271 45 K HN 0.656 8.881 8.250 -0.042 0.000 0.430 46 R N 4.260 124.655 120.500 -0.174 0.000 2.389 46 R HA 0.092 nan 4.340 nan 0.000 0.295 46 R C -0.754 175.448 176.300 -0.163 0.000 1.075 46 R CA 0.472 56.513 56.100 -0.099 0.000 1.005 46 R CB 0.248 30.525 30.300 -0.039 0.000 0.987 46 R HN 0.555 8.686 8.270 -0.231 0.000 0.452 47 L N 4.882 126.112 121.223 0.012 0.000 2.433 47 L HA 0.262 nan 4.340 nan 0.000 0.200 47 L C -0.787 176.176 176.870 0.156 0.000 1.059 47 L CA 0.948 55.777 54.840 -0.017 0.000 0.835 47 L CB 2.019 44.006 42.059 -0.119 0.000 1.076 47 L HN 0.645 8.941 8.230 0.110 0.000 0.481 48 I N -5.482 115.252 120.570 0.274 0.000 2.769 48 I HA 0.434 nan 4.170 nan 0.000 0.298 48 I C -2.294 174.072 176.117 0.415 0.000 1.128 48 I CA -0.967 60.530 61.300 0.328 0.000 1.031 48 I CB 4.110 42.305 38.000 0.324 0.000 1.235 48 I HN -0.708 7.683 8.210 0.301 0.000 0.423 49 Y N 1.237 121.671 120.300 0.223 0.000 2.581 49 Y HA 0.593 nan 4.550 nan 0.000 0.345 49 Y C -1.843 174.196 175.900 0.232 0.000 1.036 49 Y CA -2.237 56.002 58.100 0.232 0.000 1.042 49 Y CB 2.346 40.906 38.460 0.165 0.000 1.289 49 Y HN 0.804 9.137 8.280 0.087 0.000 0.471 50 A N -0.712 122.301 122.820 0.322 0.000 2.872 50 A HA -0.587 nan 4.320 nan 0.000 0.273 50 A C 0.445 178.046 177.584 0.028 0.000 1.442 50 A CA 1.106 53.209 52.037 0.110 0.000 0.801 50 A CB -2.252 16.742 19.000 -0.011 0.000 1.031 50 A HN 0.456 8.979 8.150 0.622 0.000 0.582 51 A N -3.876 119.011 122.820 0.112 0.000 3.275 51 A HA -0.440 nan 4.320 nan 0.000 0.241 51 A C -0.314 177.389 177.584 0.198 0.000 0.607 51 A CA 2.610 54.770 52.037 0.205 0.000 1.181 51 A CB -1.227 17.928 19.000 0.258 0.000 1.304 51 A HN 0.527 8.744 8.150 0.154 0.025 0.682 52 S N -4.160 111.579 115.700 0.066 0.000 2.817 52 S HA 0.124 nan 4.470 nan 0.000 0.262 52 S C -0.414 174.157 174.600 -0.049 0.000 1.051 52 S CA 0.438 58.658 58.200 0.032 0.000 1.185 52 S CB 2.730 65.941 63.200 0.018 0.000 1.152 52 S HN -0.130 8.085 8.310 0.002 0.096 0.653 53 T N 5.589 120.031 114.554 -0.188 0.000 2.743 53 T HA 0.193 nan 4.350 nan 0.000 0.293 53 T C -1.471 173.101 174.700 -0.213 0.000 0.945 53 T CA 0.199 62.104 62.100 -0.324 0.000 1.030 53 T CB 0.564 68.981 68.868 -0.751 0.000 0.912 53 T HN -0.322 7.784 8.240 -0.224 0.000 0.483 54 L N 5.336 126.548 121.223 -0.018 0.000 2.397 54 L HA 0.205 nan 4.340 nan 0.000 0.271 54 L C -0.007 177.018 176.870 0.258 0.000 1.148 54 L CA -0.297 54.618 54.840 0.125 0.000 0.825 54 L CB 0.493 42.622 42.059 0.117 0.000 1.117 54 L HN 0.314 8.530 8.230 -0.022 0.000 0.456 55 H N 4.506 123.703 119.070 0.210 0.000 2.707 55 H HA 0.074 nan 4.556 nan 0.000 0.359 55 H C -0.090 175.312 175.328 0.123 0.000 1.113 55 H CA -0.344 55.829 56.048 0.208 0.000 1.422 55 H CB 2.275 32.117 29.762 0.132 0.000 1.443 55 H HN 0.546 9.036 8.280 0.351 0.000 0.591 56 S N 2.999 118.598 115.700 -0.168 0.000 2.544 56 S HA -0.177 nan 4.470 nan 0.000 0.290 56 S C 0.349 175.035 174.600 0.143 0.000 1.276 56 S CA 1.037 59.218 58.200 -0.031 0.000 1.075 56 S CB -0.060 63.059 63.200 -0.134 0.000 0.849 56 S HN 0.379 8.342 8.310 -0.579 0.000 0.494 57 G N 3.153 112.027 108.800 0.123 0.000 2.175 57 G HA2 -0.350 nan 3.960 nan 0.000 0.244 57 G HA3 -0.350 nan 3.960 nan 0.000 0.244 57 G C -0.553 174.428 174.900 0.135 0.000 0.982 57 G CA -0.156 45.019 45.100 0.125 0.000 0.641 57 G HN 0.294 8.641 8.290 0.095 0.000 0.527 58 V N 3.309 123.317 119.914 0.157 0.000 2.530 58 V HA 0.146 nan 4.120 nan 0.000 0.282 58 V C -2.112 174.082 176.094 0.166 0.000 1.048 58 V CA -1.668 60.706 62.300 0.123 0.000 0.997 58 V CB 0.259 32.132 31.823 0.083 0.000 0.987 58 V HN -0.545 7.694 8.190 0.184 0.062 0.477 59 P HA 0.045 nan 4.420 nan 0.000 0.264 59 P C 0.209 177.655 177.300 0.243 0.000 1.183 59 P CA -0.269 62.976 63.100 0.242 0.000 0.763 59 P CB 0.759 32.643 31.700 0.306 0.000 0.807 60 K N 3.621 124.097 120.400 0.127 0.000 2.574 60 K HA -0.133 nan 4.320 nan 0.000 0.193 60 K C 0.549 177.173 176.600 0.040 0.000 1.035 60 K CA 1.581 57.919 56.287 0.086 0.000 0.982 60 K CB -0.429 32.099 32.500 0.048 0.000 0.795 60 K HN 0.432 8.740 8.250 0.098 0.000 0.491 61 R N -3.935 116.560 120.500 -0.008 0.000 2.235 61 R HA -0.113 nan 4.340 nan 0.000 0.213 61 R C -0.107 176.041 176.300 -0.253 0.000 1.059 61 R CA 1.058 57.059 56.100 -0.165 0.000 0.997 61 R CB -0.306 29.829 30.300 -0.276 0.000 0.884 61 R HN -0.320 7.900 8.270 0.031 0.069 0.462 62 F N 1.865 121.782 119.950 -0.056 0.000 2.394 62 F HA 0.312 nan 4.527 nan 0.000 0.340 62 F C -0.561 175.195 175.800 -0.073 0.000 1.105 62 F CA 0.346 58.296 58.000 -0.084 0.000 1.124 62 F CB 1.240 40.211 39.000 -0.049 0.000 1.145 62 F HN -0.540 7.843 8.300 0.218 0.048 0.505 63 S N 1.921 117.662 115.700 0.069 0.000 2.570 63 S HA 0.437 nan 4.470 nan 0.000 0.270 63 S C -2.024 172.560 174.600 -0.027 0.000 1.149 63 S CA -1.425 56.787 58.200 0.020 0.000 0.837 63 S CB 3.433 66.626 63.200 -0.013 0.000 1.124 63 S HN 0.776 9.096 8.310 0.017 0.000 0.465 64 G N -1.202 107.606 108.800 0.013 0.000 2.519 64 G HA2 0.725 nan 3.960 nan 0.000 0.307 64 G HA3 0.725 nan 3.960 nan 0.000 0.307 64 G C -1.627 173.316 174.900 0.071 0.000 1.266 64 G CA -1.299 43.831 45.100 0.049 0.000 0.970 64 G HN 0.304 8.613 8.290 0.031 0.000 0.481 65 S N -0.185 115.572 115.700 0.096 0.000 2.656 65 S HA 0.425 nan 4.470 nan 0.000 0.273 65 S C -2.258 172.355 174.600 0.021 0.000 1.168 65 S CA -0.836 57.391 58.200 0.045 0.000 0.817 65 S CB 3.172 66.370 63.200 -0.005 0.000 1.146 65 S HN 0.649 9.042 8.310 0.139 0.000 0.475 66 R N -0.277 120.165 120.500 -0.097 0.000 2.621 66 R HA 0.564 nan 4.340 nan 0.000 0.284 66 R C -1.519 174.644 176.300 -0.228 0.000 0.998 66 R CA -0.513 55.401 56.100 -0.310 0.000 0.895 66 R CB 2.676 32.689 30.300 -0.478 0.000 1.195 66 R HN 0.189 8.415 8.270 -0.074 0.000 0.450 67 S N 6.860 122.414 115.700 -0.244 0.000 2.571 67 S HA 0.278 nan 4.470 nan 0.000 0.238 67 S C -0.333 174.177 174.600 -0.149 0.000 1.153 67 S CA -0.070 58.042 58.200 -0.148 0.000 1.141 67 S CB 1.068 64.216 63.200 -0.087 0.000 1.133 67 S HN 0.697 8.818 8.310 -0.316 0.000 0.464 68 G N 7.498 116.212 108.800 -0.142 0.000 2.543 68 G HA2 -0.408 nan 3.960 nan 0.000 0.286 68 G HA3 -0.408 nan 3.960 nan 0.000 0.286 68 G C 0.067 174.892 174.900 -0.126 0.000 1.153 68 G CA 1.125 46.164 45.100 -0.101 0.000 0.968 68 G HN 0.432 8.637 8.290 -0.141 0.000 0.544 69 S N 4.265 119.932 115.700 -0.055 0.000 2.575 69 S HA 0.085 nan 4.470 nan 0.000 0.215 69 S C -0.525 174.108 174.600 0.054 0.000 0.966 69 S CA -0.196 58.016 58.200 0.020 0.000 0.911 69 S CB 0.369 63.601 63.200 0.052 0.000 0.780 69 S HN 0.232 8.522 8.310 -0.033 0.000 0.514 70 D N 2.984 123.358 120.400 -0.043 0.000 2.249 70 D HA 0.384 nan 4.640 nan 0.000 0.246 70 D C -2.029 174.229 176.300 -0.069 0.000 1.114 70 D CA 0.255 54.272 54.000 0.028 0.000 0.854 70 D CB 1.268 42.083 40.800 0.025 0.000 1.132 70 D HN -0.606 7.644 8.370 -0.091 0.066 0.461 71 Y N 3.640 124.013 120.300 0.122 0.000 2.335 71 Y HA 0.357 nan 4.550 nan 0.000 0.338 71 Y C -0.987 175.122 175.900 0.348 0.000 0.977 71 Y CA -1.082 57.136 58.100 0.198 0.000 1.114 71 Y CB 2.611 41.174 38.460 0.170 0.000 1.182 71 Y HN 0.766 9.187 8.280 0.414 0.108 0.463 72 S N 1.825 117.753 115.700 0.380 0.000 2.566 72 S HA 0.809 nan 4.470 nan 0.000 0.298 72 S C -2.233 172.344 174.600 -0.039 0.000 1.083 72 S CA -0.936 57.388 58.200 0.207 0.000 0.978 72 S CB 3.158 66.387 63.200 0.049 0.000 1.073 72 S HN 0.620 9.096 8.310 0.277 0.000 0.491 73 L N 3.466 124.392 121.223 -0.494 0.000 2.325 73 L HA 0.622 nan 4.340 nan 0.000 0.281 73 L C -2.286 174.315 176.870 -0.449 0.000 1.004 73 L CA -1.042 53.320 54.840 -0.796 0.000 0.823 73 L CB 3.068 44.126 42.059 -1.669 0.000 1.236 73 L HN 0.637 8.602 8.230 -0.442 0.000 0.415 74 T N 9.421 123.802 114.554 -0.287 0.000 2.824 74 T HA 0.650 nan 4.350 nan 0.000 0.282 74 T C -1.426 173.122 174.700 -0.254 0.000 0.993 74 T CA -0.449 61.510 62.100 -0.234 0.000 0.967 74 T CB 1.773 70.546 68.868 -0.158 0.000 0.960 74 T HN 1.034 9.025 8.240 -0.235 0.107 0.441 75 I N 5.592 125.966 120.570 -0.326 0.000 2.359 75 I HA 0.408 nan 4.170 nan 0.000 0.284 75 I C 0.336 176.256 176.117 -0.328 0.000 1.018 75 I CA -1.440 59.579 61.300 -0.468 0.000 1.173 75 I CB 0.277 37.926 38.000 -0.586 0.000 1.326 75 I HN 0.432 8.461 8.210 -0.302 0.000 0.462 76 S N 9.237 124.771 115.700 -0.277 0.000 2.383 76 S HA -0.265 nan 4.470 nan 0.000 0.229 76 S C -0.021 174.476 174.600 -0.172 0.000 1.030 76 S CA 2.836 60.925 58.200 -0.186 0.000 1.002 76 S CB 0.191 63.304 63.200 -0.144 0.000 0.829 76 S HN 0.460 8.591 8.310 -0.299 0.000 0.467 77 S N -0.254 115.321 115.700 -0.209 0.000 2.653 77 S HA 0.090 nan 4.470 nan 0.000 0.268 77 S C -1.733 172.745 174.600 -0.203 0.000 1.153 77 S CA -0.047 58.055 58.200 -0.163 0.000 1.036 77 S CB 1.853 64.986 63.200 -0.112 0.000 1.103 77 S HN -0.731 7.401 8.310 -0.273 0.014 0.466 78 L N 6.837 127.939 121.223 -0.201 0.000 2.499 78 L HA -0.061 nan 4.340 nan 0.000 0.273 78 L C -0.175 176.611 176.870 -0.139 0.000 1.195 78 L CA 1.002 55.690 54.840 -0.253 0.000 0.882 78 L CB 0.349 42.228 42.059 -0.301 0.000 1.133 78 L HN 0.470 8.491 8.230 -0.165 0.109 0.483 79 E N 3.692 123.803 120.200 -0.148 0.000 2.281 79 E HA 0.287 nan 4.350 nan 0.000 0.262 79 E C 0.312 176.967 176.600 0.092 0.000 0.933 79 E CA -2.194 54.203 56.400 -0.006 0.000 0.809 79 E CB 2.301 31.996 29.700 -0.009 0.000 1.242 79 E HN -0.250 8.234 8.360 -0.238 -0.267 0.418 80 S N 2.330 118.149 115.700 0.198 0.000 2.374 80 S HA -0.400 nan 4.470 nan 0.000 0.227 80 S C 1.453 176.229 174.600 0.294 0.000 1.037 80 S CA 3.173 61.559 58.200 0.310 0.000 1.024 80 S CB -0.258 63.039 63.200 0.161 0.000 0.861 80 S HN 0.353 8.746 8.310 0.138 0.000 0.456 81 E N -1.498 118.801 120.200 0.166 0.000 2.478 81 E HA -0.129 nan 4.350 nan 0.000 0.198 81 E C 0.682 177.373 176.600 0.152 0.000 1.046 81 E CA 1.880 58.367 56.400 0.145 0.000 0.870 81 E CB -1.041 28.727 29.700 0.112 0.000 0.818 81 E HN 0.286 8.709 8.360 0.129 0.014 0.527 82 D N -1.757 118.699 120.400 0.095 0.000 2.348 82 D HA 0.107 nan 4.640 nan 0.000 0.211 82 D C -0.296 176.010 176.300 0.010 0.000 0.998 82 D CA 0.827 54.872 54.000 0.076 0.000 0.873 82 D CB 0.576 41.306 40.800 -0.117 0.000 0.925 82 D HN -0.128 8.085 8.370 0.053 0.188 0.524 83 F N 1.841 121.884 119.950 0.156 0.000 2.494 83 F HA -0.134 nan 4.527 nan 0.000 0.351 83 F C -0.870 174.991 175.800 0.102 0.000 1.205 83 F CA 0.814 58.898 58.000 0.139 0.000 1.125 83 F CB -0.912 38.135 39.000 0.080 0.000 1.268 83 F HN -0.752 7.654 8.300 0.257 0.049 0.593 84 A N 5.038 127.982 122.820 0.206 0.000 2.791 84 A HA 0.494 nan 4.320 nan 0.000 0.309 84 A C -2.567 174.973 177.584 -0.072 0.000 1.200 84 A CA -0.463 51.578 52.037 0.007 0.000 0.635 84 A CB 2.971 21.871 19.000 -0.167 0.000 1.393 84 A HN -0.166 8.164 8.150 0.301 0.000 0.557 85 D N -1.902 118.368 120.400 -0.215 0.000 2.163 85 D HA 0.847 nan 4.640 nan 0.000 0.248 85 D C -1.281 174.756 176.300 -0.438 0.000 1.035 85 D CA -1.220 52.664 54.000 -0.193 0.000 0.872 85 D CB 2.536 43.290 40.800 -0.077 0.000 1.183 85 D HN -0.140 8.111 8.370 -0.197 0.000 0.445 86 Y N 0.149 120.364 120.300 -0.143 0.000 2.446 86 Y HA 0.594 nan 4.550 nan 0.000 0.345 86 Y C -1.159 174.651 175.900 -0.150 0.000 0.984 86 Y CA -1.292 56.807 58.100 -0.002 0.000 1.058 86 Y CB 3.938 42.459 38.460 0.101 0.000 1.220 86 Y HN 0.587 8.851 8.280 -0.028 0.000 0.455 87 Y N -0.999 119.559 120.300 0.429 0.000 2.492 87 Y HA 0.503 nan 4.550 nan 0.000 0.346 87 Y C -1.470 174.582 175.900 0.252 0.000 0.997 87 Y CA -1.349 56.945 58.100 0.322 0.000 1.025 87 Y CB 4.284 42.874 38.460 0.217 0.000 1.263 87 Y HN 0.570 9.200 8.280 0.583 0.000 0.454 88 c N 0.214 118.868 118.600 0.089 0.000 2.358 88 c HA 0.993 nan 4.570 nan 0.000 0.354 88 c C -2.061 171.934 174.090 -0.158 0.000 1.183 88 c CA -3.726 52.305 56.329 -0.496 0.000 2.150 88 c CB 2.477 44.300 42.510 -1.144 0.000 2.361 88 c HN 0.917 9.248 8.230 0.169 0.000 0.535 89 L N 0.759 121.811 121.223 -0.286 0.000 2.505 89 L HA 0.576 nan 4.340 nan 0.000 0.266 89 L C -2.992 173.724 176.870 -0.257 0.000 0.954 89 L CA -0.193 54.455 54.840 -0.319 0.000 0.852 89 L CB 4.579 46.405 42.059 -0.389 0.000 1.282 89 L HN 0.427 8.417 8.230 -0.400 0.000 0.403 90 Q N 5.990 125.624 119.800 -0.277 0.000 2.222 90 Q HA 0.447 nan 4.340 nan 0.000 0.252 90 Q C -1.265 174.635 176.000 -0.167 0.000 0.926 90 Q CA -1.871 53.775 55.803 -0.261 0.000 0.899 90 Q CB 1.574 30.144 28.738 -0.280 0.000 1.250 90 Q HN 0.449 8.535 8.270 -0.307 0.000 0.441 91 Y N -4.113 116.024 120.300 -0.272 0.000 2.734 91 Y HA 0.390 nan 4.550 nan 0.000 0.251 91 Y C -1.221 174.419 175.900 -0.435 0.000 1.049 91 Y CA -1.872 56.016 58.100 -0.354 0.000 1.103 91 Y CB -0.787 37.492 38.460 -0.301 0.000 1.201 91 Y HN 0.102 8.090 8.280 -0.488 0.000 0.618 92 A N 1.708 124.274 122.820 -0.423 0.000 2.030 92 A HA 0.050 nan 4.320 nan 0.000 0.215 92 A C -0.453 176.934 177.584 -0.328 0.000 1.164 92 A CA 1.104 52.902 52.037 -0.398 0.000 0.697 92 A CB 0.628 19.522 19.000 -0.176 0.000 0.827 92 A HN 0.211 8.476 8.150 -0.343 -0.320 0.457 93 S N -3.791 111.718 115.700 -0.318 0.000 2.656 93 S HA 0.151 nan 4.470 nan 0.000 0.273 93 S C -1.964 172.420 174.600 -0.361 0.000 1.168 93 S CA -0.558 57.480 58.200 -0.271 0.000 0.817 93 S CB 1.125 64.256 63.200 -0.115 0.000 1.146 93 S HN -0.621 7.682 8.310 -0.315 -0.182 0.475 94 Y N 0.524 120.790 120.300 -0.057 0.000 2.342 94 Y HA 0.316 nan 4.550 nan 0.000 0.334 94 Y C -1.309 174.568 175.900 -0.039 0.000 1.067 94 Y CA -1.983 56.088 58.100 -0.048 0.000 1.128 94 Y CB 0.295 38.730 38.460 -0.041 0.000 1.200 94 Y HN 0.160 8.480 8.280 0.066 0.000 0.464 95 P HA 0.246 nan 4.420 nan 0.000 0.276 95 P C -1.892 175.399 177.300 -0.014 0.000 1.244 95 P CA -0.778 62.394 63.100 0.119 0.000 0.801 95 P CB 1.204 32.950 31.700 0.076 0.000 1.006 96 R N -0.426 120.048 120.500 -0.043 0.000 2.491 96 R HA 0.070 nan 4.340 nan 0.000 0.283 96 R C 0.021 176.218 176.300 -0.170 0.000 1.072 96 R CA -0.322 55.676 56.100 -0.171 0.000 1.048 96 R CB 0.492 30.674 30.300 -0.196 0.000 0.983 96 R HN 0.163 8.467 8.270 0.055 0.000 0.450 97 T N 0.876 115.295 114.554 -0.224 0.000 2.900 97 T HA 0.418 nan 4.350 nan 0.000 0.295 97 T C -1.545 173.018 174.700 -0.230 0.000 1.044 97 T CA -1.586 60.426 62.100 -0.146 0.000 0.995 97 T CB 2.863 71.696 68.868 -0.058 0.000 1.072 97 T HN -0.232 7.860 8.240 -0.247 0.000 0.473 98 F N 1.909 121.844 119.950 -0.026 0.000 2.440 98 F HA 0.582 nan 4.527 nan 0.000 0.328 98 F C 0.350 176.165 175.800 0.025 0.000 1.070 98 F CA -1.089 56.904 58.000 -0.011 0.000 1.011 98 F CB 2.450 41.438 39.000 -0.020 0.000 1.226 98 F HN 0.279 8.729 8.300 0.251 0.000 0.491 99 G N -0.772 108.201 108.800 0.288 0.000 2.562 99 G HA2 0.056 nan 3.960 nan 0.000 0.275 99 G HA3 0.056 nan 3.960 nan 0.000 0.275 99 G C -0.529 174.544 174.900 0.288 0.000 1.196 99 G CA -1.035 44.185 45.100 0.201 0.000 0.908 99 G HN 0.077 8.572 8.290 0.343 0.000 0.524 100 G N -1.565 107.358 108.800 0.205 0.000 2.470 100 G HA2 -0.220 nan 3.960 nan 0.000 0.220 100 G HA3 -0.220 nan 3.960 nan 0.000 0.220 100 G C -0.564 174.469 174.900 0.221 0.000 1.121 100 G CA 0.114 45.335 45.100 0.202 0.000 0.766 100 G HN 0.305 8.688 8.290 0.155 0.000 0.553 101 G N -1.529 107.336 108.800 0.108 0.000 2.587 101 G HA2 -0.246 nan 3.960 nan 0.000 0.686 101 G HA3 -0.246 nan 3.960 nan 0.000 0.686 101 G C -1.653 173.168 174.900 -0.131 0.000 1.236 101 G CA -0.548 44.372 45.100 -0.300 0.000 0.820 101 G HN -0.639 7.714 8.290 0.147 0.025 0.645 102 T N 1.536 115.992 114.554 -0.163 0.000 2.991 102 T HA 0.239 nan 4.350 nan 0.000 0.303 102 T C -1.927 172.796 174.700 0.039 0.000 1.015 102 T CA -0.081 62.025 62.100 0.010 0.000 1.007 102 T CB 3.349 72.275 68.868 0.095 0.000 1.034 102 T HN -0.003 8.034 8.240 -0.337 0.000 0.446 103 K N 6.671 127.111 120.400 0.065 0.000 2.240 103 K HA 0.645 nan 4.320 nan 0.000 0.271 103 K C -1.870 174.830 176.600 0.167 0.000 1.018 103 K CA -1.394 54.956 56.287 0.106 0.000 0.874 103 K CB 1.890 34.445 32.500 0.091 0.000 1.098 103 K HN 0.335 8.622 8.250 0.061 0.000 0.458 104 V N 7.087 127.143 119.914 0.236 0.000 2.350 104 V HA 0.390 nan 4.120 nan 0.000 0.276 104 V C -1.107 175.231 176.094 0.406 0.000 1.028 104 V CA -1.128 61.341 62.300 0.281 0.000 0.860 104 V CB -0.758 31.215 31.823 0.250 0.000 0.990 104 V HN 0.114 8.456 8.190 0.252 0.000 0.453 105 E N 5.286 125.710 120.200 0.372 0.000 2.263 105 E HA 0.408 nan 4.350 nan 0.000 0.264 105 E C -1.120 175.587 176.600 0.178 0.000 0.923 105 E CA -3.057 53.522 56.400 0.299 0.000 0.802 105 E CB 3.505 33.362 29.700 0.262 0.000 1.228 105 E HN 0.612 9.156 8.360 0.305 0.000 0.417 106 I N 0.476 120.899 120.570 -0.245 0.000 2.471 106 I HA -0.038 nan 4.170 nan 0.000 0.286 106 I C -0.159 175.842 176.117 -0.194 0.000 1.079 106 I CA -0.163 60.831 61.300 -0.510 0.000 1.398 106 I CB 0.349 37.864 38.000 -0.808 0.000 1.403 106 I HN 0.287 8.344 8.210 -0.255 0.000 0.530 107 K N 7.902 128.237 120.400 -0.110 0.000 2.205 107 K HA 0.118 nan 4.320 nan 0.000 0.279 107 K C -1.701 174.722 176.600 -0.295 0.000 1.027 107 K CA 0.011 56.251 56.287 -0.079 0.000 0.932 107 K CB 1.381 33.918 32.500 0.062 0.000 1.032 107 K HN 0.143 8.253 8.250 -0.075 0.094 0.466 108 R N 0.336 120.505 120.500 -0.551 0.000 2.810 108 R HA 0.280 nan 4.340 nan 0.000 0.266 108 R C -1.434 174.697 176.300 -0.281 0.000 1.061 108 R CA -1.042 54.789 56.100 -0.449 0.000 0.943 108 R CB 0.980 30.952 30.300 -0.546 0.000 1.237 108 R HN -0.068 7.718 8.270 -0.807 0.000 0.459 109 T N -2.480 111.996 114.554 -0.131 0.000 2.860 109 T HA 0.090 nan 4.350 nan 0.000 0.299 109 T C -0.551 174.225 174.700 0.127 0.000 1.045 109 T CA -0.457 61.651 62.100 0.013 0.000 1.071 109 T CB 1.180 70.055 68.868 0.013 0.000 0.985 109 T HN 0.035 8.190 8.240 -0.142 0.000 0.537 110 V N 1.352 121.384 119.914 0.195 0.000 2.599 110 V HA -0.108 nan 4.120 nan 0.000 0.300 110 V C -0.898 175.336 176.094 0.234 0.000 1.034 110 V CA 0.494 62.958 62.300 0.272 0.000 1.115 110 V CB -0.476 31.457 31.823 0.183 0.000 0.934 110 V HN 0.146 8.423 8.190 0.145 0.000 0.485 111 A N 7.731 130.743 122.820 0.318 0.000 2.353 111 A HA 0.464 nan 4.320 nan 0.000 0.299 111 A C -1.924 175.813 177.584 0.256 0.000 1.089 111 A CA -1.505 50.674 52.037 0.237 0.000 0.736 111 A CB 3.281 22.401 19.000 0.199 0.000 1.195 111 A HN 0.626 8.937 8.150 0.450 0.109 0.447 112 A N 3.886 126.809 122.820 0.172 0.000 2.371 112 A HA 0.358 nan 4.320 nan 0.000 0.257 112 A C -2.194 175.410 177.584 0.034 0.000 1.089 112 A CA -2.958 49.144 52.037 0.108 0.000 0.794 112 A CB -0.559 18.492 19.000 0.085 0.000 1.029 112 A HN 0.269 8.502 8.150 0.138 0.000 0.488 113 P HA 0.234 nan 4.420 nan 0.000 0.276 113 P C -1.913 175.362 177.300 -0.042 0.000 1.244 113 P CA -0.941 62.144 63.100 -0.026 0.000 0.801 113 P CB 1.435 32.987 31.700 -0.246 0.000 1.006 114 S N 0.246 115.950 115.700 0.007 0.000 2.442 114 S HA 0.206 nan 4.470 nan 0.000 0.297 114 S C -1.011 173.466 174.600 -0.205 0.000 1.131 114 S CA -1.062 57.075 58.200 -0.105 0.000 1.092 114 S CB 1.110 64.347 63.200 0.063 0.000 0.998 114 S HN -0.190 8.184 8.310 0.106 0.000 0.478 115 V N 7.118 126.774 119.914 -0.431 0.000 2.435 115 V HA 0.599 nan 4.120 nan 0.000 0.290 115 V C -1.631 174.084 176.094 -0.630 0.000 1.030 115 V CA -0.777 61.306 62.300 -0.361 0.000 0.881 115 V CB 1.096 32.770 31.823 -0.249 0.000 0.983 115 V HN 0.332 8.246 8.190 -0.460 0.000 0.445 116 F N 3.835 123.725 119.950 -0.099 0.000 2.578 116 F HA 0.415 nan 4.527 nan 0.000 0.311 116 F C -1.270 174.353 175.800 -0.294 0.000 1.094 116 F CA -1.960 55.900 58.000 -0.233 0.000 0.923 116 F CB 4.329 43.148 39.000 -0.300 0.000 1.230 116 F HN 0.257 8.617 8.300 0.099 0.000 0.450 117 I N 1.149 121.605 120.570 -0.190 0.000 2.509 117 I HA 0.638 nan 4.170 nan 0.000 0.293 117 I C -1.758 174.185 176.117 -0.291 0.000 1.020 117 I CA -1.837 59.422 61.300 -0.068 0.000 1.088 117 I CB 2.777 40.876 38.000 0.165 0.000 1.267 117 I HN 0.118 8.216 8.210 -0.187 0.000 0.430 118 F N 6.739 126.774 119.950 0.141 0.000 2.477 118 F HA 0.523 nan 4.527 nan 0.000 0.335 118 F C -2.381 173.306 175.800 -0.189 0.000 1.130 118 F CA -3.053 54.927 58.000 -0.032 0.000 0.948 118 F CB 1.949 40.948 39.000 -0.003 0.000 1.154 118 F HN 0.816 9.327 8.300 0.350 0.000 0.439 119 P HA 0.331 nan 4.420 nan 0.000 0.276 119 P C -2.384 174.761 177.300 -0.259 0.000 1.244 119 P CA -1.771 60.941 63.100 -0.647 0.000 0.801 119 P CB -0.630 30.487 31.700 -0.971 0.000 1.006 120 P HA 0.107 nan 4.420 nan 0.000 0.274 120 P C -1.513 175.680 177.300 -0.178 0.000 1.237 120 P CA -0.737 62.214 63.100 -0.248 0.000 0.793 120 P CB 1.250 32.698 31.700 -0.421 0.000 0.977 121 S N 0.358 115.977 115.700 -0.135 0.000 2.617 121 S HA 0.023 nan 4.470 nan 0.000 0.269 121 S C 1.004 175.557 174.600 -0.078 0.000 1.292 121 S CA -0.925 57.220 58.200 -0.091 0.000 1.010 121 S CB 1.686 64.839 63.200 -0.078 0.000 0.944 121 S HN 0.238 8.466 8.310 -0.137 0.000 0.536 122 D N 3.723 124.095 120.400 -0.046 0.000 2.178 122 D HA -0.245 nan 4.640 nan 0.000 0.201 122 D C 1.596 177.876 176.300 -0.033 0.000 0.980 122 D CA 3.849 57.833 54.000 -0.027 0.000 0.842 122 D CB -0.287 40.508 40.800 -0.009 0.000 0.948 122 D HN 0.712 8.923 8.370 -0.038 0.136 0.472 123 E N -1.744 118.433 120.200 -0.039 0.000 2.085 123 E HA -0.230 nan 4.350 nan 0.000 0.194 123 E C 2.400 178.972 176.600 -0.046 0.000 0.994 123 E CA 2.682 59.059 56.400 -0.038 0.000 0.801 123 E CB -0.602 29.075 29.700 -0.040 0.000 0.743 123 E HN 0.363 8.671 8.360 -0.042 0.027 0.453 124 Q N -0.065 119.697 119.800 -0.064 0.000 2.123 124 Q HA -0.203 nan 4.340 nan 0.000 0.199 124 Q C 2.473 178.430 176.000 -0.072 0.000 0.966 124 Q CA 2.514 58.272 55.803 -0.074 0.000 0.845 124 Q CB 0.041 28.718 28.738 -0.101 0.000 0.907 124 Q HN -0.671 7.467 8.270 -0.072 0.089 0.439 125 L N -1.590 119.588 121.223 -0.075 0.000 2.261 125 L HA -0.294 nan 4.340 nan 0.000 0.216 125 L C 2.290 179.145 176.870 -0.024 0.000 1.114 125 L CA 2.579 57.386 54.840 -0.055 0.000 0.777 125 L CB -0.565 41.474 42.059 -0.034 0.000 0.910 125 L HN -0.348 7.757 8.230 -0.079 0.078 0.440 126 K N -1.227 119.159 120.400 -0.022 0.000 2.211 126 K HA -0.186 nan 4.320 nan 0.000 0.203 126 K C 1.150 177.742 176.600 -0.014 0.000 1.050 126 K CA 2.118 58.398 56.287 -0.013 0.000 0.945 126 K CB -0.405 32.087 32.500 -0.013 0.000 0.732 126 K HN -0.427 7.769 8.250 -0.030 0.036 0.451 127 S N -3.214 112.472 115.700 -0.023 0.000 2.593 127 S HA 0.014 nan 4.470 nan 0.000 0.217 127 S C 0.716 175.304 174.600 -0.019 0.000 0.966 127 S CA 0.156 58.343 58.200 -0.022 0.000 0.914 127 S CB 0.358 63.541 63.200 -0.029 0.000 0.776 127 S HN -0.278 7.863 8.310 -0.032 0.150 0.523 128 G N 0.561 109.351 108.800 -0.017 0.000 2.159 128 G HA2 -0.432 nan 3.960 nan 0.000 0.256 128 G HA3 -0.432 nan 3.960 nan 0.000 0.256 128 G C -1.272 173.618 174.900 -0.017 0.000 0.977 128 G CA 0.308 45.403 45.100 -0.008 0.000 0.652 128 G HN -0.436 7.651 8.290 -0.018 0.192 0.531 129 T N 0.985 115.514 114.554 -0.042 0.000 2.900 129 T HA 0.663 nan 4.350 nan 0.000 0.295 129 T C -1.944 172.684 174.700 -0.119 0.000 1.044 129 T CA -1.000 61.062 62.100 -0.062 0.000 0.995 129 T CB 2.808 71.643 68.868 -0.056 0.000 1.072 129 T HN -0.852 7.318 8.240 -0.048 0.041 0.473 130 A N 4.070 126.793 122.820 -0.163 0.000 2.353 130 A HA 0.476 nan 4.320 nan 0.000 0.299 130 A C -2.029 175.402 177.584 -0.254 0.000 1.089 130 A CA -1.300 50.555 52.037 -0.304 0.000 0.736 130 A CB 2.645 21.305 19.000 -0.567 0.000 1.195 130 A HN 0.856 8.935 8.150 -0.119 0.000 0.447 131 S N 3.051 118.613 115.700 -0.230 0.000 2.456 131 S HA 0.723 nan 4.470 nan 0.000 0.316 131 S C -0.721 173.788 174.600 -0.152 0.000 1.089 131 S CA -0.838 57.262 58.200 -0.168 0.000 1.101 131 S CB 1.258 64.392 63.200 -0.110 0.000 0.995 131 S HN -0.058 8.366 8.310 -0.234 -0.254 0.468 132 V N 6.243 126.073 119.914 -0.139 0.000 2.417 132 V HA 0.357 nan 4.120 nan 0.000 0.291 132 V C -1.519 174.682 176.094 0.179 0.000 1.024 132 V CA -1.003 61.303 62.300 0.010 0.000 0.861 132 V CB 1.425 33.240 31.823 -0.013 0.000 0.985 132 V HN 0.892 8.956 8.190 -0.211 0.000 0.436 133 V N 5.932 126.071 119.914 0.375 0.000 2.555 133 V HA 0.690 nan 4.120 nan 0.000 0.302 133 V C -2.148 174.315 176.094 0.615 0.000 1.038 133 V CA -2.005 60.583 62.300 0.479 0.000 0.887 133 V CB 2.783 34.793 31.823 0.311 0.000 0.991 133 V HN 0.282 8.685 8.190 0.354 0.000 0.434 134 c N 6.786 125.704 118.600 0.530 0.000 2.345 134 c HA 0.995 nan 4.570 nan 0.000 0.323 134 c C -2.335 171.909 174.090 0.256 0.000 1.276 134 c CA -2.019 54.468 56.329 0.264 0.000 1.543 134 c CB 1.288 43.730 42.510 -0.112 0.000 2.211 134 c HN 0.780 9.346 8.230 0.561 0.000 0.493 135 L N 8.415 129.807 121.223 0.281 0.000 2.322 135 L HA 0.992 nan 4.340 nan 0.000 0.281 135 L C -2.683 174.330 176.870 0.238 0.000 1.014 135 L CA -1.281 53.744 54.840 0.308 0.000 0.815 135 L CB 3.760 46.092 42.059 0.455 0.000 1.247 135 L HN 1.028 9.416 8.230 0.263 0.000 0.421 136 L N 6.709 128.059 121.223 0.213 0.000 2.316 136 L HA 0.487 nan 4.340 nan 0.000 0.280 136 L C -2.100 174.984 176.870 0.356 0.000 1.006 136 L CA -0.801 54.140 54.840 0.168 0.000 0.836 136 L CB 1.634 43.683 42.059 -0.015 0.000 1.221 136 L HN 1.074 9.447 8.230 0.238 0.000 0.418 137 N N 4.461 123.358 118.700 0.330 0.000 2.400 137 N HA 0.355 nan 4.740 nan 0.000 0.288 137 N C -1.108 174.567 175.510 0.275 0.000 1.024 137 N CA -0.855 52.380 53.050 0.308 0.000 0.894 137 N CB 1.918 40.594 38.487 0.316 0.000 1.173 137 N HN 0.721 9.254 8.380 0.255 0.000 0.487 138 N N 3.076 121.872 118.700 0.159 0.000 2.614 138 N HA -0.479 nan 4.740 nan 0.000 0.276 138 N C -1.314 174.267 175.510 0.118 0.000 1.119 138 N CA 1.635 54.719 53.050 0.057 0.000 0.742 138 N CB -2.223 36.299 38.487 0.058 0.000 0.900 138 N HN -0.034 8.418 8.380 0.120 0.000 0.549 139 F N -4.607 115.379 119.950 0.059 0.000 2.631 139 F HA 0.553 nan 4.527 nan 0.000 0.328 139 F C -2.486 173.455 175.800 0.234 0.000 1.067 139 F CA -2.403 55.610 58.000 0.022 0.000 0.969 139 F CB 2.742 41.574 39.000 -0.280 0.000 1.332 139 F HN -0.033 7.967 8.300 -0.501 0.000 0.490 140 Y N -0.907 119.612 120.300 0.366 0.000 2.474 140 Y HA 0.404 nan 4.550 nan 0.000 0.326 140 Y C -2.824 173.371 175.900 0.492 0.000 1.160 140 Y CA -1.683 56.641 58.100 0.374 0.000 1.056 140 Y CB 3.522 42.088 38.460 0.177 0.000 1.330 140 Y HN 0.487 9.099 8.280 0.553 0.000 0.447 141 P HA 0.070 nan 4.420 nan 0.000 0.277 141 P C -1.216 176.083 177.300 -0.002 0.000 1.276 141 P CA -0.534 62.142 63.100 -0.708 0.000 0.788 141 P CB 1.122 32.510 31.700 -0.520 0.000 1.114 142 R N -1.270 119.098 120.500 -0.220 0.000 2.096 142 R HA -0.261 nan 4.340 nan 0.000 0.235 142 R C -0.268 176.093 176.300 0.102 0.000 1.127 142 R CA 1.915 57.865 56.100 -0.250 0.000 0.968 142 R CB 0.235 30.100 30.300 -0.726 0.000 0.861 142 R HN 0.341 8.381 8.270 -0.383 0.000 0.440 143 E N -1.196 119.019 120.200 0.025 0.000 2.493 143 E HA -0.152 nan 4.350 nan 0.000 0.255 143 E C -1.603 175.050 176.600 0.090 0.000 0.999 143 E CA 0.902 57.316 56.400 0.023 0.000 0.934 143 E CB -0.145 29.526 29.700 -0.048 0.000 0.940 143 E HN -0.148 8.153 8.360 -0.056 0.025 0.473 144 A N 3.492 126.328 122.820 0.026 0.000 2.517 144 A HA 0.336 nan 4.320 nan 0.000 0.297 144 A C -1.994 175.551 177.584 -0.066 0.000 1.050 144 A CA -0.504 51.505 52.037 -0.047 0.000 0.694 144 A CB 3.109 21.927 19.000 -0.302 0.000 1.277 144 A HN -0.074 8.084 8.150 0.013 0.000 0.400 145 K N 4.308 124.663 120.400 -0.075 0.000 2.265 145 K HA 0.451 nan 4.320 nan 0.000 0.267 145 K C -1.653 174.890 176.600 -0.095 0.000 0.994 145 K CA -1.093 55.156 56.287 -0.064 0.000 0.860 145 K CB 1.922 34.392 32.500 -0.050 0.000 1.099 145 K HN 0.177 8.381 8.250 -0.075 0.000 0.448 146 V N 6.132 125.994 119.914 -0.087 0.000 2.417 146 V HA 0.488 nan 4.120 nan 0.000 0.291 146 V C -1.026 174.996 176.094 -0.120 0.000 1.024 146 V CA -1.076 61.137 62.300 -0.146 0.000 0.861 146 V CB 0.424 32.159 31.823 -0.147 0.000 0.985 146 V HN 0.526 8.686 8.190 -0.050 0.000 0.436 147 Q N 5.758 125.453 119.800 -0.175 0.000 2.340 147 Q HA 0.415 nan 4.340 nan 0.000 0.268 147 Q C -1.656 174.261 176.000 -0.138 0.000 1.031 147 Q CA -1.253 54.501 55.803 -0.082 0.000 0.804 147 Q CB 3.670 32.379 28.738 -0.048 0.000 1.286 147 Q HN 0.580 8.712 8.270 -0.229 0.000 0.448 148 W N 2.701 124.007 121.300 0.011 0.000 2.438 148 W HA 0.358 nan 4.660 nan 0.000 0.324 148 W C -0.857 175.657 176.519 -0.009 0.000 1.119 148 W CA -0.875 56.483 57.345 0.021 0.000 1.221 148 W CB 2.096 31.584 29.460 0.048 0.000 1.253 148 W HN 0.471 8.829 8.180 0.296 0.000 0.555 149 K N 0.760 121.311 120.400 0.252 0.000 2.541 149 K HA 0.610 nan 4.320 nan 0.000 0.250 149 K C -2.240 174.362 176.600 0.004 0.000 0.950 149 K CA -0.792 55.545 56.287 0.082 0.000 0.805 149 K CB 3.613 36.119 32.500 0.011 0.000 1.166 149 K HN 0.482 8.926 8.250 0.323 0.000 0.430 150 V N 4.846 124.691 119.914 -0.115 0.000 2.357 150 V HA 0.375 nan 4.120 nan 0.000 0.284 150 V C -0.977 174.935 176.094 -0.304 0.000 1.018 150 V CA -1.695 60.391 62.300 -0.357 0.000 0.841 150 V CB 1.448 32.962 31.823 -0.514 0.000 0.991 150 V HN 0.396 8.532 8.190 -0.089 0.000 0.437 151 D N 11.459 131.683 120.400 -0.292 0.000 2.772 151 D HA -0.364 nan 4.640 nan 0.000 0.233 151 D C -0.704 175.532 176.300 -0.107 0.000 1.143 151 D CA 1.520 55.421 54.000 -0.164 0.000 0.700 151 D CB -1.663 39.083 40.800 -0.089 0.000 1.076 151 D HN 1.060 9.090 8.370 -0.375 0.114 0.430 152 N N -5.754 112.884 118.700 -0.104 0.000 2.741 152 N HA -0.436 nan 4.740 nan 0.000 0.250 152 N C -1.867 173.611 175.510 -0.053 0.000 1.115 152 N CA 1.096 54.106 53.050 -0.067 0.000 0.724 152 N CB -0.424 38.031 38.487 -0.054 0.000 1.090 152 N HN 0.391 8.674 8.380 -0.129 0.019 0.558 153 A N -2.229 120.553 122.820 -0.065 0.000 2.291 153 A HA 0.259 nan 4.320 nan 0.000 0.311 153 A C -1.005 176.560 177.584 -0.031 0.000 1.224 153 A CA -1.447 50.561 52.037 -0.048 0.000 0.821 153 A CB 1.825 20.789 19.000 -0.060 0.000 1.172 153 A HN -0.399 7.526 8.150 -0.094 0.169 0.494 154 L N 2.960 124.178 121.223 -0.007 0.000 2.525 154 L HA -0.083 nan 4.340 nan 0.000 0.278 154 L C -0.363 176.526 176.870 0.030 0.000 1.218 154 L CA 0.771 55.624 54.840 0.022 0.000 0.878 154 L CB 0.597 42.667 42.059 0.018 0.000 1.127 154 L HN 0.501 8.724 8.230 -0.010 0.000 0.492 155 Q N 6.791 126.636 119.800 0.074 0.000 2.204 155 Q HA 0.409 nan 4.340 nan 0.000 0.254 155 Q C -1.015 175.029 176.000 0.073 0.000 0.981 155 Q CA -1.251 54.591 55.803 0.065 0.000 0.897 155 Q CB 2.276 31.066 28.738 0.088 0.000 1.273 155 Q HN 0.112 8.454 8.270 0.119 0.000 0.464 156 S N -1.710 114.017 115.700 0.046 0.000 2.542 156 S HA 0.076 nan 4.470 nan 0.000 0.276 156 S C -0.081 174.536 174.600 0.028 0.000 1.148 156 S CA -0.328 57.899 58.200 0.045 0.000 0.886 156 S CB 2.838 66.060 63.200 0.036 0.000 1.109 156 S HN -0.026 8.300 8.310 0.027 0.000 0.458 157 G N 1.306 110.126 108.800 0.032 0.000 2.189 157 G HA2 -0.353 nan 3.960 nan 0.000 0.267 157 G HA3 -0.353 nan 3.960 nan 0.000 0.267 157 G C -0.501 174.403 174.900 0.007 0.000 0.975 157 G CA 1.276 46.389 45.100 0.020 0.000 0.644 157 G HN 0.616 8.933 8.290 0.044 0.000 0.537 158 N N -2.046 116.651 118.700 -0.006 0.000 2.282 158 N HA 0.171 nan 4.740 nan 0.000 0.240 158 N C -1.501 173.963 175.510 -0.076 0.000 1.182 158 N CA -0.840 52.186 53.050 -0.040 0.000 0.874 158 N CB 0.685 39.139 38.487 -0.055 0.000 1.126 158 N HN 0.055 8.364 8.380 0.003 0.073 0.516 159 S N -1.178 114.508 115.700 -0.022 0.000 2.568 159 S HA 0.429 nan 4.470 nan 0.000 0.293 159 S C -1.397 173.240 174.600 0.061 0.000 1.089 159 S CA -0.487 57.716 58.200 0.005 0.000 0.945 159 S CB 2.639 65.913 63.200 0.125 0.000 1.077 159 S HN -0.596 7.660 8.310 0.013 0.062 0.485 160 Q N 2.860 122.711 119.800 0.084 0.000 2.347 160 Q HA 0.312 nan 4.340 nan 0.000 0.271 160 Q C -2.053 174.021 176.000 0.122 0.000 1.064 160 Q CA -1.056 54.797 55.803 0.084 0.000 0.800 160 Q CB 3.686 32.455 28.738 0.051 0.000 1.304 160 Q HN 0.614 8.941 8.270 0.095 0.000 0.438 161 E N 4.618 124.882 120.200 0.106 0.000 2.227 161 E HA 0.665 nan 4.350 nan 0.000 0.268 161 E C -1.666 174.989 176.600 0.092 0.000 0.907 161 E CA -1.125 55.343 56.400 0.113 0.000 0.786 161 E CB 3.278 33.040 29.700 0.104 0.000 1.191 161 E HN 0.299 8.711 8.360 0.086 0.000 0.411 162 S N 2.117 117.877 115.700 0.101 0.000 2.572 162 S HA 0.283 nan 4.470 nan 0.000 0.274 162 S C -2.669 171.994 174.600 0.105 0.000 1.150 162 S CA -0.396 57.857 58.200 0.088 0.000 0.944 162 S CB 1.790 65.036 63.200 0.077 0.000 1.071 162 S HN 0.166 8.548 8.310 0.119 0.000 0.479 163 V N 4.748 124.720 119.914 0.096 0.000 2.735 163 V HA 0.649 nan 4.120 nan 0.000 0.310 163 V C -0.765 175.394 176.094 0.108 0.000 1.061 163 V CA -2.325 60.044 62.300 0.114 0.000 0.913 163 V CB 3.418 35.299 31.823 0.095 0.000 1.005 163 V HN 0.050 8.288 8.190 0.079 0.000 0.428 164 T N 7.521 122.150 114.554 0.124 0.000 2.788 164 T HA 0.224 nan 4.350 nan 0.000 0.287 164 T C -0.263 174.535 174.700 0.164 0.000 1.007 164 T CA -1.244 60.920 62.100 0.108 0.000 1.005 164 T CB 0.947 69.856 68.868 0.068 0.000 1.012 164 T HN 0.469 8.789 8.240 0.132 0.000 0.530 165 E N -0.526 119.737 120.200 0.105 0.000 2.371 165 E HA -0.021 nan 4.350 nan 0.000 0.257 165 E C -0.448 176.157 176.600 0.008 0.000 1.134 165 E CA -0.717 55.752 56.400 0.114 0.000 0.919 165 E CB 0.968 30.703 29.700 0.060 0.000 1.025 165 E HN 0.096 8.495 8.360 0.066 0.000 0.438 166 Q N 0.854 120.603 119.800 -0.085 0.000 2.274 166 Q HA -0.168 nan 4.340 nan 0.000 0.280 166 Q C 0.021 175.857 176.000 -0.272 0.000 1.047 166 Q CA 0.387 55.915 55.803 -0.459 0.000 0.907 166 Q CB 0.550 29.030 28.738 -0.431 0.000 1.171 166 Q HN 0.109 8.422 8.270 0.072 0.000 0.381 167 D N 6.697 126.918 120.400 -0.299 0.000 2.458 167 D HA -0.084 nan 4.640 nan 0.000 0.243 167 D C 1.134 177.334 176.300 -0.166 0.000 1.146 167 D CA 1.004 54.892 54.000 -0.186 0.000 0.877 167 D CB 1.016 41.712 40.800 -0.173 0.000 1.176 167 D HN -0.190 7.931 8.370 -0.414 0.000 0.461 168 S N 6.037 121.671 115.700 -0.111 0.000 2.399 168 S HA -0.288 nan 4.470 nan 0.000 0.231 168 S C 1.000 175.543 174.600 -0.096 0.000 1.022 168 S CA 2.548 60.692 58.200 -0.093 0.000 0.983 168 S CB 0.043 63.210 63.200 -0.054 0.000 0.803 168 S HN 0.359 8.616 8.310 -0.088 0.000 0.480 169 K N 0.151 120.497 120.400 -0.090 0.000 1.995 169 K HA 0.013 nan 4.320 nan 0.000 0.207 169 K C 1.635 178.174 176.600 -0.101 0.000 1.041 169 K CA 1.910 58.149 56.287 -0.080 0.000 0.942 169 K CB 0.475 32.939 32.500 -0.060 0.000 0.731 169 K HN -0.621 7.691 8.250 -0.086 -0.113 0.439 170 D N -4.593 115.739 120.400 -0.114 0.000 2.369 170 D HA 0.129 nan 4.640 nan 0.000 0.211 170 D C 0.195 176.382 176.300 -0.188 0.000 1.077 170 D CA -0.761 53.163 54.000 -0.127 0.000 0.842 170 D CB 0.453 41.198 40.800 -0.092 0.000 0.947 170 D HN -0.333 8.279 8.370 -0.109 -0.307 0.509 171 S N -2.961 112.600 115.700 -0.232 0.000 3.561 171 S HA -0.464 nan 4.470 nan 0.000 0.318 171 S C -0.692 173.689 174.600 -0.365 0.000 1.181 171 S CA 1.639 59.645 58.200 -0.323 0.000 0.916 171 S CB -1.261 61.724 63.200 -0.359 0.000 0.966 171 S HN -0.021 8.165 8.310 -0.207 0.000 0.550 172 T N -6.553 107.812 114.554 -0.315 0.000 2.923 172 T HA 0.550 nan 4.350 nan 0.000 0.281 172 T C -1.275 173.111 174.700 -0.523 0.000 0.995 172 T CA -1.872 60.055 62.100 -0.288 0.000 0.985 172 T CB 2.426 71.208 68.868 -0.144 0.000 1.114 172 T HN -0.764 7.517 8.240 -0.263 -0.199 0.548 173 Y N -1.921 118.136 120.300 -0.405 0.000 2.562 173 Y HA 0.691 nan 4.550 nan 0.000 0.343 173 Y C -1.049 174.434 175.900 -0.696 0.000 1.025 173 Y CA -1.917 55.854 58.100 -0.547 0.000 1.082 173 Y CB 4.245 42.282 38.460 -0.705 0.000 1.264 173 Y HN 0.362 8.401 8.280 -0.401 0.000 0.478 174 S N -0.766 114.855 115.700 -0.132 0.000 2.541 174 S HA 0.817 nan 4.470 nan 0.000 0.280 174 S C -2.576 172.166 174.600 0.236 0.000 1.112 174 S CA -0.470 57.782 58.200 0.088 0.000 0.925 174 S CB 2.742 65.996 63.200 0.091 0.000 1.067 174 S HN 0.342 8.658 8.310 0.010 0.000 0.479 175 L N 3.245 124.707 121.223 0.398 0.000 2.422 175 L HA 0.997 nan 4.340 nan 0.000 0.264 175 L C -2.842 174.164 176.870 0.226 0.000 0.984 175 L CA -1.370 53.654 54.840 0.306 0.000 0.819 175 L CB 4.456 46.739 42.059 0.374 0.000 1.330 175 L HN 0.781 9.306 8.230 0.492 0.000 0.410 176 S N 3.528 119.337 115.700 0.182 0.000 2.526 176 S HA 0.749 nan 4.470 nan 0.000 0.293 176 S C -2.087 172.627 174.600 0.189 0.000 1.092 176 S CA -1.696 56.615 58.200 0.185 0.000 0.980 176 S CB 2.298 65.593 63.200 0.160 0.000 1.048 176 S HN 0.920 9.330 8.310 0.166 0.000 0.483 177 S N 1.539 117.388 115.700 0.248 0.000 2.532 177 S HA 0.604 nan 4.470 nan 0.000 0.299 177 S C -1.597 173.280 174.600 0.461 0.000 1.105 177 S CA -1.439 56.965 58.200 0.340 0.000 1.018 177 S CB 2.040 65.460 63.200 0.366 0.000 1.021 177 S HN 0.707 9.177 8.310 0.266 0.000 0.483 178 T N 8.733 123.470 114.554 0.306 0.000 2.786 178 T HA 0.594 nan 4.350 nan 0.000 0.283 178 T C -1.905 172.758 174.700 -0.062 0.000 0.992 178 T CA -0.416 61.777 62.100 0.155 0.000 0.954 178 T CB 1.613 70.526 68.868 0.075 0.000 0.934 178 T HN 0.762 9.148 8.240 0.244 0.000 0.440 179 L N 7.581 128.574 121.223 -0.384 0.000 2.282 179 L HA 0.660 nan 4.340 nan 0.000 0.288 179 L C -2.046 174.621 176.870 -0.337 0.000 1.033 179 L CA -1.291 53.164 54.840 -0.642 0.000 0.807 179 L CB 2.920 44.138 42.059 -1.402 0.000 1.209 179 L HN 0.922 8.935 8.230 -0.362 0.000 0.423 180 T N 9.439 123.862 114.554 -0.218 0.000 2.792 180 T HA 0.687 nan 4.350 nan 0.000 0.280 180 T C -1.098 173.546 174.700 -0.094 0.000 0.990 180 T CA -0.105 61.913 62.100 -0.137 0.000 0.960 180 T CB 0.749 69.563 68.868 -0.089 0.000 0.939 180 T HN 0.095 8.211 8.240 -0.206 0.000 0.439 181 L N 4.920 126.103 121.223 -0.066 0.000 2.359 181 L HA 0.605 nan 4.340 nan 0.000 0.256 181 L C -1.060 175.820 176.870 0.016 0.000 1.026 181 L CA -1.820 53.024 54.840 0.008 0.000 0.828 181 L CB 5.012 47.129 42.059 0.096 0.000 1.406 181 L HN 0.748 8.919 8.230 -0.097 0.000 0.413 182 S N -1.058 114.675 115.700 0.055 0.000 2.617 182 S HA 0.192 nan 4.470 nan 0.000 0.269 182 S C 0.995 175.652 174.600 0.095 0.000 1.292 182 S CA -0.906 57.324 58.200 0.051 0.000 1.010 182 S CB 1.519 64.750 63.200 0.052 0.000 0.944 182 S HN 0.432 8.785 8.310 0.072 0.000 0.536 183 K N 3.579 124.021 120.400 0.071 0.000 2.103 183 K HA -0.410 nan 4.320 nan 0.000 0.207 183 K C 1.415 178.113 176.600 0.163 0.000 1.048 183 K CA 3.642 59.998 56.287 0.114 0.000 0.930 183 K CB -0.215 32.323 32.500 0.064 0.000 0.716 183 K HN 0.122 8.307 8.250 0.037 0.087 0.444 184 A N -1.743 121.143 122.820 0.111 0.000 1.858 184 A HA -0.250 nan 4.320 nan 0.000 0.216 184 A C 1.984 179.640 177.584 0.120 0.000 1.190 184 A CA 3.005 55.098 52.037 0.093 0.000 0.617 184 A CB -0.973 18.063 19.000 0.061 0.000 0.827 184 A HN 0.104 8.296 8.150 0.084 0.009 0.443 185 D N -1.868 118.624 120.400 0.153 0.000 2.144 185 D HA -0.238 nan 4.640 nan 0.000 0.199 185 D C 1.925 178.434 176.300 0.348 0.000 0.984 185 D CA 2.985 57.116 54.000 0.217 0.000 0.834 185 D CB -0.096 40.826 40.800 0.202 0.000 0.955 185 D HN -0.619 7.832 8.370 0.136 0.000 0.465 186 Y N 0.785 121.208 120.300 0.205 0.000 2.181 186 Y HA -0.431 nan 4.550 nan 0.000 0.288 186 Y C 1.623 177.687 175.900 0.274 0.000 1.146 186 Y CA 3.453 61.710 58.100 0.262 0.000 1.164 186 Y CB 0.363 38.876 38.460 0.088 0.000 0.982 186 Y HN -0.015 8.459 8.280 0.354 0.018 0.515 187 E N -2.645 117.635 120.200 0.134 0.000 2.516 187 E HA -0.202 nan 4.350 nan 0.000 0.199 187 E C 0.542 177.110 176.600 -0.052 0.000 1.069 187 E CA 1.599 58.007 56.400 0.013 0.000 0.876 187 E CB -0.349 29.400 29.700 0.081 0.000 0.843 187 E HN -0.249 8.253 8.360 0.237 0.000 0.530 188 K N -2.487 117.854 120.400 -0.099 0.000 2.372 188 K HA 0.154 nan 4.320 nan 0.000 0.200 188 K C -1.088 175.161 176.600 -0.585 0.000 1.022 188 K CA -0.827 55.278 56.287 -0.303 0.000 1.125 188 K CB 0.800 33.095 32.500 -0.342 0.000 0.855 188 K HN -0.718 7.345 8.250 -0.000 0.187 0.524 189 H N -1.337 117.687 119.070 -0.077 0.000 2.894 189 H HA 0.222 nan 4.556 nan 0.000 0.368 189 H C -0.263 174.962 175.328 -0.171 0.000 1.181 189 H CA -0.702 55.249 56.048 -0.162 0.000 1.146 189 H CB 2.970 32.562 29.762 -0.282 0.000 1.839 189 H HN -0.599 7.577 8.280 -0.063 0.067 0.557 190 K N 0.287 120.631 120.400 -0.094 0.000 2.274 190 K HA 0.146 nan 4.320 nan 0.000 0.219 190 K C 0.101 176.605 176.600 -0.160 0.000 1.058 190 K CA 0.628 56.863 56.287 -0.086 0.000 0.920 190 K CB 1.212 33.672 32.500 -0.066 0.000 1.124 190 K HN -0.202 8.407 8.250 -0.093 -0.415 0.464 191 V N 0.839 120.587 119.914 -0.276 0.000 2.432 191 V HA 0.145 nan 4.120 nan 0.000 0.275 191 V C -1.295 174.481 176.094 -0.530 0.000 1.043 191 V CA -0.210 61.909 62.300 -0.302 0.000 0.925 191 V CB 0.219 31.930 31.823 -0.188 0.000 0.985 191 V HN -0.360 7.984 8.190 -0.239 -0.297 0.466 192 Y N 6.385 126.464 120.300 -0.368 0.000 2.326 192 Y HA 0.502 nan 4.550 nan 0.000 0.331 192 Y C -1.891 173.914 175.900 -0.158 0.000 0.962 192 Y CA -1.485 56.473 58.100 -0.237 0.000 1.167 192 Y CB 1.947 40.209 38.460 -0.331 0.000 1.148 192 Y HN 0.343 8.401 8.280 -0.371 0.000 0.463 193 A N 3.138 126.033 122.820 0.126 0.000 2.423 193 A HA 0.811 nan 4.320 nan 0.000 0.304 193 A C -2.666 174.903 177.584 -0.025 0.000 1.104 193 A CA -2.623 49.441 52.037 0.044 0.000 0.757 193 A CB 3.880 22.860 19.000 -0.033 0.000 1.313 193 A HN 0.874 9.123 8.150 0.166 0.000 0.423 194 c N 1.856 120.327 118.600 -0.216 0.000 2.316 194 c HA 0.573 nan 4.570 nan 0.000 0.324 194 c C -1.647 172.255 174.090 -0.313 0.000 1.226 194 c CA -1.970 54.051 56.329 -0.513 0.000 1.450 194 c CB 0.822 42.953 42.510 -0.632 0.000 2.123 194 c HN 0.597 8.745 8.230 -0.137 0.000 0.454 195 E N 9.193 129.226 120.200 -0.279 0.000 2.134 195 E HA 0.602 nan 4.350 nan 0.000 0.278 195 E C -2.053 174.431 176.600 -0.192 0.000 0.959 195 E CA -1.198 55.092 56.400 -0.185 0.000 0.783 195 E CB 2.760 32.385 29.700 -0.125 0.000 1.095 195 E HN 0.788 8.959 8.360 -0.315 0.000 0.399 196 V N 8.033 127.845 119.914 -0.169 0.000 2.459 196 V HA 0.640 nan 4.120 nan 0.000 0.295 196 V C -1.478 174.547 176.094 -0.116 0.000 1.029 196 V CA -1.210 60.992 62.300 -0.163 0.000 0.874 196 V CB 2.194 33.901 31.823 -0.193 0.000 0.985 196 V HN 0.920 9.017 8.190 -0.155 0.000 0.438 197 T N 9.546 124.042 114.554 -0.098 0.000 2.824 197 T HA 0.591 nan 4.350 nan 0.000 0.282 197 T C -2.213 172.476 174.700 -0.018 0.000 0.993 197 T CA -0.692 61.373 62.100 -0.059 0.000 0.967 197 T CB 1.701 70.533 68.868 -0.060 0.000 0.960 197 T HN 0.305 8.477 8.240 -0.113 0.000 0.441 198 H N 4.196 123.193 119.070 -0.122 0.000 3.064 198 H HA 0.262 nan 4.556 nan 0.000 0.352 198 H C -0.441 174.848 175.328 -0.065 0.000 1.260 198 H CA -0.275 55.701 56.048 -0.119 0.000 1.160 198 H CB 2.301 31.960 29.762 -0.172 0.000 1.879 198 H HN 0.134 8.421 8.280 0.012 0.000 0.544 199 Q N 5.924 125.304 119.800 -0.700 0.000 2.197 199 Q HA -0.302 nan 4.340 nan 0.000 0.207 199 Q C 0.499 176.413 176.000 -0.142 0.000 0.984 199 Q CA 2.460 58.036 55.803 -0.378 0.000 0.869 199 Q CB 0.169 28.663 28.738 -0.407 0.000 0.906 199 Q HN 0.747 8.259 8.270 -1.262 0.000 0.426 200 G N -3.554 105.260 108.800 0.024 0.000 3.088 200 G HA2 0.006 nan 3.960 nan 0.000 0.212 200 G HA3 0.006 nan 3.960 nan 0.000 0.212 200 G C -0.337 174.629 174.900 0.109 0.000 1.173 200 G CA -0.274 44.920 45.100 0.158 0.000 0.779 200 G HN -0.461 7.816 8.290 0.033 0.032 0.540 201 L N -0.128 121.138 121.223 0.071 0.000 2.333 201 L HA 0.247 nan 4.340 nan 0.000 0.280 201 L C 0.438 177.309 176.870 0.000 0.000 1.004 201 L CA -0.635 54.223 54.840 0.029 0.000 0.820 201 L CB 1.408 43.479 42.059 0.019 0.000 1.247 201 L HN -0.542 7.545 8.230 0.050 0.172 0.416 202 S N 3.353 119.051 115.700 -0.004 0.000 2.399 202 S HA -0.100 nan 4.470 nan 0.000 0.231 202 S C -0.028 174.561 174.600 -0.019 0.000 1.022 202 S CA 2.432 60.625 58.200 -0.012 0.000 0.983 202 S CB 0.351 63.545 63.200 -0.010 0.000 0.803 202 S HN 0.455 8.764 8.310 -0.001 0.000 0.480 203 S N 0.157 115.844 115.700 -0.023 0.000 2.564 203 S HA 0.299 nan 4.470 nan 0.000 0.274 203 S C -2.612 171.967 174.600 -0.036 0.000 1.124 203 S CA -1.835 56.348 58.200 -0.029 0.000 0.869 203 S CB 1.970 65.153 63.200 -0.028 0.000 1.105 203 S HN -0.483 7.799 8.310 -0.021 0.016 0.472 204 P HA 0.030 nan 4.420 nan 0.000 0.265 204 P C -1.540 175.721 177.300 -0.065 0.000 1.193 204 P CA -0.049 63.017 63.100 -0.057 0.000 0.765 204 P CB 0.309 31.974 31.700 -0.059 0.000 0.823 205 V N 4.980 124.845 119.914 -0.081 0.000 2.617 205 V HA 0.222 nan 4.120 nan 0.000 0.298 205 V C -0.574 175.456 176.094 -0.107 0.000 1.048 205 V CA -0.286 61.959 62.300 -0.091 0.000 0.964 205 V CB 2.265 34.024 31.823 -0.105 0.000 1.004 205 V HN 0.202 8.340 8.190 -0.086 0.000 0.466 206 T N 6.203 120.698 114.554 -0.099 0.000 2.881 206 T HA 0.553 nan 4.350 nan 0.000 0.290 206 T C -1.330 173.314 174.700 -0.093 0.000 1.000 206 T CA -0.636 61.403 62.100 -0.102 0.000 0.978 206 T CB 1.379 70.199 68.868 -0.080 0.000 0.997 206 T HN 0.116 8.303 8.240 -0.087 0.000 0.443 207 K N 5.845 126.187 120.400 -0.097 0.000 2.324 207 K HA 0.573 nan 4.320 nan 0.000 0.253 207 K C -1.644 174.954 176.600 -0.004 0.000 0.932 207 K CA -1.725 54.526 56.287 -0.059 0.000 0.799 207 K CB 3.601 36.050 32.500 -0.083 0.000 1.154 207 K HN 0.377 8.552 8.250 -0.124 0.000 0.425 208 S N -0.267 115.458 115.700 0.042 0.000 2.638 208 S HA 0.693 nan 4.470 nan 0.000 0.274 208 S C -0.584 174.110 174.600 0.157 0.000 1.157 208 S CA -1.049 57.179 58.200 0.047 0.000 0.826 208 S CB 2.996 66.169 63.200 -0.045 0.000 1.139 208 S HN 0.296 8.628 8.310 0.037 0.000 0.474 209 F N -3.588 116.439 119.950 0.129 0.000 2.925 209 F HA 0.313 nan 4.527 nan 0.000 0.359 209 F C -0.343 175.532 175.800 0.125 0.000 1.038 209 F CA -0.567 57.503 58.000 0.116 0.000 1.130 209 F CB 1.359 40.433 39.000 0.124 0.000 1.093 209 F HN -0.013 8.003 8.300 -0.473 0.000 0.561 210 N N -1.004 117.679 118.700 -0.027 0.000 2.349 210 N HA -0.401 nan 4.740 nan 0.000 0.190 210 N C -0.495 175.157 175.510 0.236 0.000 0.638 210 N CA 1.908 54.999 53.050 0.069 0.000 1.509 210 N CB -1.113 37.427 38.487 0.087 0.000 1.496 210 N HN 0.172 8.383 8.380 -0.281 0.000 0.396 211 R N 5.924 126.586 120.500 0.271 0.000 2.310 211 R HA 0.184 nan 4.340 nan 0.000 0.316 211 R C -0.992 175.491 176.300 0.306 0.000 1.004 211 R CA -1.075 55.192 56.100 0.278 0.000 0.900 211 R CB 0.283 30.675 30.300 0.153 0.000 1.152 211 R HN 0.057 8.459 8.270 0.221 0.000 0.513 212 G N 3.585 112.620 108.800 0.392 0.000 2.687 212 G HA2 0.325 nan 3.960 nan 0.000 0.301 212 G HA3 0.325 nan 3.960 nan 0.000 0.301 212 G C -2.660 172.309 174.900 0.114 0.000 1.416 212 G CA 0.192 45.394 45.100 0.170 0.000 1.005 212 G HN 0.015 8.646 8.290 0.570 0.000 0.509 213 E N -0.418 119.819 120.200 0.062 0.000 2.593 213 E HA 0.278 nan 4.350 nan 0.000 0.362 213 E C -1.501 175.106 176.600 0.011 0.000 0.962 213 E CA -0.580 55.840 56.400 0.034 0.000 0.760 213 E CB -0.372 29.395 29.700 0.112 0.000 1.521 213 E HN -0.005 8.388 8.360 0.054 0.000 0.384 214 C N 0.000 119.288 119.300 -0.020 0.000 2.653 214 C HA 0.000 nan 4.460 nan 0.000 0.325 214 C CA 0.000 59.010 59.018 -0.014 0.000 1.963 214 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 214 C HN 0.000 8.203 8.230 -0.045 0.000 0.568