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 1qh6_1_B DATA FIRST_RESID 2 DATA SEQUENCE IVTDNSIGNH DGYDYEFWKD SGGSGTMILN HGGTFSAQWN NVNNILFRKG DATA SEQUENCE KKFNETQTHQ QVGNMSINYG ANFQPNGNAY LCVYGWTVDP LVEYYIVDSW DATA SEQUENCE GNWRPPGATP KGTITVDGGT YDIYETLRVN QPSIKGIATF KQYWSVRRSK DATA SEQUENCE RTSGTISVSN HFRAWENLGM NMGKMYEVAL TVEGYQSSGS ANVYSNTLRI DATA SEQUENCE NGNPLS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.087 176.117 -0.051 0.000 1.063 2 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 2 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 3 V N 4.225 124.121 119.914 -0.030 0.000 2.384 3 V HA 0.481 4.601 4.120 0.000 0.000 0.287 3 V C 0.829 176.820 176.094 -0.171 0.000 1.020 3 V CA -0.017 62.239 62.300 -0.073 0.000 0.850 3 V CB 1.660 33.493 31.823 0.016 0.000 0.987 3 V HN 0.916 nan 8.190 nan 0.000 0.436 4 T N -1.227 113.072 114.554 -0.425 0.000 3.058 4 T HA 0.292 4.642 4.350 0.000 0.000 0.278 4 T C -0.092 174.092 174.700 -0.860 0.000 0.974 4 T CA 0.143 61.953 62.100 -0.482 0.000 0.893 4 T CB 0.074 68.854 68.868 -0.146 0.000 1.138 4 T HN 0.713 nan 8.240 nan 0.000 0.529 5 D N -0.195 119.530 120.400 -1.126 0.000 2.615 5 D HA 0.275 4.915 4.640 0.000 0.000 0.267 5 D C -1.392 174.602 176.300 -0.510 0.000 1.236 5 D CA -0.858 52.724 54.000 -0.697 0.000 0.839 5 D CB -0.076 40.570 40.800 -0.257 0.000 1.380 5 D HN -0.179 nan 8.370 nan 0.000 0.433 6 N N -0.038 118.616 118.700 -0.075 0.000 2.315 6 N HA 0.332 5.073 4.740 0.000 0.000 0.270 6 N C -0.450 175.103 175.510 0.072 0.000 1.329 6 N CA 0.507 53.633 53.050 0.127 0.000 0.860 6 N CB -0.159 38.408 38.487 0.132 0.000 1.095 6 N HN 0.583 nan 8.380 nan 0.000 0.487 7 S N 0.918 116.709 115.700 0.151 0.000 2.565 7 S HA 0.706 5.176 4.470 0.000 0.000 0.274 7 S C -0.752 173.893 174.600 0.074 0.000 1.144 7 S CA -1.109 57.145 58.200 0.091 0.000 0.849 7 S CB 0.668 63.906 63.200 0.064 0.000 1.103 7 S HN 0.471 nan 8.310 nan 0.000 0.455 8 I N -0.801 119.729 120.570 -0.068 0.000 2.892 8 I HA 1.048 5.218 4.170 0.000 0.000 0.306 8 I C 0.105 175.910 176.117 -0.521 0.000 1.078 8 I CA -0.787 60.349 61.300 -0.274 0.000 1.032 8 I CB 1.769 39.667 38.000 -0.169 0.000 1.229 8 I HN 1.141 nan 8.210 nan 0.000 0.435 9 G N 2.134 110.355 108.800 -0.966 0.000 2.489 9 G HA2 0.258 4.219 3.960 0.000 0.000 0.305 9 G HA3 0.258 4.219 3.960 0.000 0.000 0.305 9 G C -2.336 172.259 174.900 -0.508 0.000 1.311 9 G CA -0.735 43.920 45.100 -0.741 0.000 0.813 9 G HN 0.811 nan 8.290 nan 0.000 0.480 10 N N -0.098 118.574 118.700 -0.047 0.000 2.399 10 N HA 0.352 5.092 4.740 0.000 0.000 0.284 10 N C -1.722 174.001 175.510 0.355 0.000 1.025 10 N CA -0.407 52.719 53.050 0.127 0.000 0.885 10 N CB 1.707 40.212 38.487 0.029 0.000 1.339 10 N HN 0.629 nan 8.380 nan 0.000 0.487 11 H N 3.367 122.642 119.070 0.342 0.000 2.823 11 H HA 0.169 4.725 4.556 0.000 0.000 0.332 11 H C -0.829 174.637 175.328 0.231 0.000 0.980 11 H CA -0.068 56.139 56.048 0.266 0.000 1.286 11 H CB 0.785 30.670 29.762 0.206 0.000 1.541 11 H HN 0.603 nan 8.280 nan 0.000 0.521 12 D N 4.031 124.255 120.400 -0.294 0.000 2.708 12 D HA -0.179 4.461 4.640 0.000 0.000 0.236 12 D C 1.274 177.646 176.300 0.120 0.000 1.146 12 D CA 1.985 55.911 54.000 -0.123 0.000 0.662 12 D CB -1.278 39.422 40.800 -0.166 0.000 1.059 12 D HN 1.101 nan 8.370 nan 0.000 0.428 13 G N -1.888 106.966 108.800 0.090 0.000 2.241 13 G HA2 -0.367 3.594 3.960 0.000 0.000 0.244 13 G HA3 -0.367 3.594 3.960 0.000 0.000 0.244 13 G C 0.112 174.979 174.900 -0.055 0.000 0.998 13 G CA 0.200 45.313 45.100 0.021 0.000 0.621 13 G HN 0.425 nan 8.290 nan 0.000 0.519 14 Y N 2.242 122.576 120.300 0.057 0.000 2.320 14 Y HA 0.469 5.019 4.550 0.000 0.000 0.334 14 Y C 0.355 176.314 175.900 0.099 0.000 1.055 14 Y CA -0.961 57.187 58.100 0.080 0.000 1.143 14 Y CB 1.000 39.541 38.460 0.134 0.000 1.193 14 Y HN 0.043 nan 8.280 nan 0.000 0.477 15 D N 3.914 124.370 120.400 0.093 0.000 2.339 15 D HA 0.025 4.665 4.640 0.000 0.000 0.256 15 D C -0.623 175.746 176.300 0.115 0.000 1.214 15 D CA 0.298 54.307 54.000 0.015 0.000 0.877 15 D CB 0.428 41.161 40.800 -0.112 0.000 1.111 15 D HN 0.495 nan 8.370 nan 0.000 0.478 16 Y N -0.153 120.190 120.300 0.072 0.000 2.457 16 Y HA 0.672 5.222 4.550 0.000 0.000 0.333 16 Y C -0.369 175.556 175.900 0.042 0.000 1.119 16 Y CA -1.211 56.913 58.100 0.040 0.000 1.143 16 Y CB 1.414 39.894 38.460 0.033 0.000 1.230 16 Y HN 0.239 nan 8.280 nan 0.000 0.469 17 E N 2.506 122.828 120.200 0.203 0.000 2.352 17 E HA 0.414 4.764 4.350 0.000 0.000 0.280 17 E C -2.468 174.297 176.600 0.274 0.000 0.930 17 E CA -0.863 55.645 56.400 0.180 0.000 0.765 17 E CB 1.959 31.722 29.700 0.105 0.000 1.219 17 E HN 0.639 nan 8.360 nan 0.000 0.434 18 F N 4.854 124.895 119.950 0.151 0.000 2.467 18 F HA 0.663 5.190 4.527 0.000 0.000 0.336 18 F C -1.817 174.041 175.800 0.096 0.000 1.123 18 F CA -0.682 57.368 58.000 0.083 0.000 0.964 18 F CB 0.952 40.022 39.000 0.116 0.000 1.136 18 F HN 0.517 nan 8.300 nan 0.000 0.447 19 W N 8.978 130.158 121.300 -0.199 0.000 3.097 19 W HA 0.566 5.226 4.660 0.000 0.000 0.335 19 W C -1.893 174.472 176.519 -0.257 0.000 1.114 19 W CA -0.891 56.408 57.345 -0.077 0.000 1.231 19 W CB 1.471 30.893 29.460 -0.063 0.000 1.388 19 W HN 0.634 nan 8.180 nan 0.000 0.485 20 K N 3.645 123.339 120.400 -1.177 0.000 2.536 20 K HA 0.567 4.887 4.320 0.000 0.000 0.269 20 K C -1.023 174.736 176.600 -1.402 0.000 0.965 20 K CA -0.856 54.730 56.287 -1.168 0.000 0.860 20 K CB 2.249 34.430 32.500 -0.532 0.000 1.423 20 K HN 0.375 nan 8.250 nan 0.000 0.438 21 D N 0.391 120.202 120.400 -0.981 0.000 2.506 21 D HA 0.145 4.786 4.640 0.000 0.000 0.272 21 D C -0.074 176.067 176.300 -0.264 0.000 1.214 21 D CA -0.517 53.191 54.000 -0.486 0.000 1.067 21 D CB 0.436 41.119 40.800 -0.195 0.000 1.117 21 D HN 0.615 nan 8.370 nan 0.000 0.578 22 S N -2.109 113.512 115.700 -0.131 0.000 2.585 22 S HA 0.538 5.008 4.470 0.000 0.000 0.273 22 S C 0.664 175.222 174.600 -0.070 0.000 1.339 22 S CA -0.070 58.080 58.200 -0.083 0.000 1.028 22 S CB 0.185 63.359 63.200 -0.043 0.000 0.906 22 S HN 1.441 nan 8.310 nan 0.000 0.528 23 G N 0.176 108.948 108.800 -0.048 0.000 3.055 23 G HA2 0.489 4.449 3.960 0.000 0.000 0.685 23 G HA3 0.489 4.449 3.960 0.000 0.000 0.685 23 G C 0.383 175.271 174.900 -0.020 0.000 1.212 23 G CA -0.245 44.834 45.100 -0.035 0.000 0.822 23 G HN 2.382 nan 8.290 nan 0.000 0.610 24 G N 0.588 109.388 108.800 0.001 0.000 2.633 24 G HA2 0.383 4.343 3.960 0.000 0.000 0.263 24 G HA3 0.383 4.343 3.960 0.000 0.000 0.263 24 G C 0.579 175.513 174.900 0.056 0.000 1.310 24 G CA 1.128 46.246 45.100 0.030 0.000 0.914 24 G HN 2.887 nan 8.290 nan 0.000 0.569 25 S N -1.700 114.062 115.700 0.103 0.000 2.651 25 S HA 0.946 5.416 4.470 0.000 0.000 0.279 25 S C -0.163 174.591 174.600 0.257 0.000 1.148 25 S CA 0.454 58.746 58.200 0.155 0.000 0.837 25 S CB 1.932 65.207 63.200 0.124 0.000 1.138 25 S HN 2.604 nan 8.310 nan 0.000 0.478 26 G N -0.502 108.522 108.800 0.373 0.000 2.718 26 G HA2 0.635 4.596 3.960 0.000 0.000 0.295 26 G HA3 0.635 4.596 3.960 0.000 0.000 0.295 26 G C -1.441 173.848 174.900 0.647 0.000 1.421 26 G CA -0.444 44.988 45.100 0.555 0.000 0.902 26 G HN 0.979 nan 8.290 nan 0.000 0.501 27 T N 0.538 115.441 114.554 0.582 0.000 3.011 27 T HA 0.605 4.955 4.350 0.000 0.000 0.303 27 T C -0.675 174.226 174.700 0.334 0.000 0.997 27 T CA -0.534 61.819 62.100 0.422 0.000 1.007 27 T CB 1.065 70.055 68.868 0.203 0.000 1.017 27 T HN 0.669 nan 8.240 nan 0.000 0.443 28 M N 6.577 126.413 119.600 0.393 0.000 2.364 28 M HA 0.599 5.079 4.480 0.000 0.000 0.334 28 M C -1.497 174.862 176.300 0.098 0.000 1.107 28 M CA -0.930 54.505 55.300 0.225 0.000 0.988 28 M CB 0.902 33.782 32.600 0.467 0.000 1.673 28 M HN 0.468 nan 8.290 nan 0.000 0.441 29 I N 6.301 126.905 120.570 0.057 0.000 2.354 29 I HA 0.325 4.496 4.170 0.000 0.000 0.292 29 I C -0.553 175.545 176.117 -0.032 0.000 0.989 29 I CA -0.622 60.677 61.300 -0.001 0.000 1.188 29 I CB 1.252 39.261 38.000 0.014 0.000 1.342 29 I HN 0.766 nan 8.210 nan 0.000 0.457 30 L N 7.083 128.193 121.223 -0.189 0.000 2.281 30 L HA 0.332 4.672 4.340 0.000 0.000 0.285 30 L C 0.248 177.008 176.870 -0.182 0.000 1.074 30 L CA -0.065 54.581 54.840 -0.323 0.000 0.817 30 L CB 0.221 41.765 42.059 -0.859 0.000 1.168 30 L HN 0.632 nan 8.230 nan 0.000 0.434 31 N N -0.450 118.252 118.700 0.004 0.000 2.619 31 N HA 0.341 5.081 4.740 0.000 0.000 0.294 31 N C -0.798 174.805 175.510 0.155 0.000 1.279 31 N CA -0.975 52.127 53.050 0.087 0.000 0.867 31 N CB 0.818 39.321 38.487 0.028 0.000 1.329 31 N HN 0.609 nan 8.380 nan 0.000 0.557 32 H N -0.697 118.469 119.070 0.159 0.000 2.972 32 H HA 0.311 4.867 4.556 0.000 0.000 0.343 32 H C 1.197 176.561 175.328 0.060 0.000 1.054 32 H CA 0.217 56.334 56.048 0.114 0.000 1.412 32 H CB -0.166 29.638 29.762 0.069 0.000 1.385 32 H HN 0.742 nan 8.280 nan 0.000 0.600 33 G N 2.157 111.004 108.800 0.079 0.000 2.622 33 G HA2 -0.374 3.586 3.960 0.000 0.000 0.307 33 G HA3 -0.374 3.586 3.960 0.000 0.000 0.307 33 G C 1.231 175.908 174.900 -0.371 0.000 1.226 33 G CA 0.557 45.654 45.100 -0.005 0.000 0.997 33 G HN 1.423 nan 8.290 nan 0.000 0.551 34 G N 0.552 108.823 108.800 -0.883 0.000 2.985 34 G HA2 0.444 4.404 3.960 0.000 0.000 0.209 34 G HA3 0.444 4.404 3.960 0.000 0.000 0.209 34 G C 0.948 175.645 174.900 -0.339 0.000 1.165 34 G CA 1.808 46.198 45.100 -1.183 0.000 0.776 34 G HN 1.687 nan 8.290 nan 0.000 0.541 35 T N -0.762 113.618 114.554 -0.289 0.000 2.899 35 T HA 0.659 5.009 4.350 0.000 0.000 0.284 35 T C -0.400 174.328 174.700 0.047 0.000 1.004 35 T CA -0.668 61.307 62.100 -0.209 0.000 1.043 35 T CB 1.408 70.025 68.868 -0.418 0.000 1.013 35 T HN 0.692 nan 8.240 nan 0.000 0.518 36 F N -1.410 118.476 119.950 -0.107 0.000 2.799 36 F HA 0.665 5.193 4.527 0.001 0.000 0.316 36 F C -0.974 174.796 175.800 -0.049 0.000 1.155 36 F CA -1.009 56.946 58.000 -0.074 0.000 0.916 36 F CB 0.694 39.663 39.000 -0.052 0.000 1.294 36 F HN 0.879 nan 8.300 nan 0.000 0.447 37 S N 1.238 117.010 115.700 0.120 0.000 2.634 37 S HA 1.028 5.498 4.470 0.000 0.000 0.296 37 S C -1.025 173.604 174.600 0.048 0.000 1.104 37 S CA -0.314 57.895 58.200 0.015 0.000 0.920 37 S CB 1.799 65.000 63.200 0.000 0.000 1.111 37 S HN 2.012 nan 8.310 nan 0.000 0.493 38 A N 0.461 123.240 122.820 -0.070 0.000 2.587 38 A HA 0.841 5.161 4.320 0.000 0.000 0.293 38 A C -1.406 176.115 177.584 -0.105 0.000 1.087 38 A CA -0.666 51.169 52.037 -0.337 0.000 0.692 38 A CB 1.969 20.314 19.000 -1.091 0.000 1.291 38 A HN 0.939 nan 8.150 nan 0.000 0.407 39 Q N 0.065 119.845 119.800 -0.033 0.000 2.315 39 Q HA 0.682 5.022 4.340 0.000 0.000 0.273 39 Q C -1.828 174.403 176.000 0.384 0.000 1.053 39 Q CA -0.291 55.566 55.803 0.090 0.000 0.817 39 Q CB 1.398 30.143 28.738 0.012 0.000 1.326 39 Q HN 1.149 nan 8.270 nan 0.000 0.423 40 W N 1.862 123.243 121.300 0.135 0.000 3.032 40 W HA 0.815 5.476 4.660 0.000 0.000 0.335 40 W C -1.524 175.049 176.519 0.091 0.000 1.154 40 W CA -0.699 56.761 57.345 0.190 0.000 1.204 40 W CB 1.303 30.925 29.460 0.270 0.000 1.416 40 W HN 0.610 nan 8.180 nan 0.000 0.521 41 N N 1.987 120.813 118.700 0.209 0.000 2.480 41 N HA 0.263 5.003 4.740 0.000 0.000 0.289 41 N C -1.294 174.273 175.510 0.094 0.000 1.073 41 N CA -1.041 52.045 53.050 0.060 0.000 0.885 41 N CB 1.410 39.913 38.487 0.027 0.000 1.421 41 N HN 0.688 nan 8.380 nan 0.000 0.503 42 N N -0.837 117.903 118.700 0.067 0.000 2.705 42 N HA -0.199 4.541 4.740 0.000 0.000 0.255 42 N C -0.222 175.317 175.510 0.048 0.000 1.008 42 N CA 0.495 53.571 53.050 0.043 0.000 0.742 42 N CB -1.123 37.369 38.487 0.008 0.000 0.906 42 N HN 0.350 nan 8.380 nan 0.000 0.541 43 V N -3.259 116.716 119.914 0.102 0.000 3.170 43 V HA 0.332 4.452 4.120 0.000 0.000 0.309 43 V C 1.220 177.274 176.094 -0.067 0.000 1.071 43 V CA -0.437 61.879 62.300 0.028 0.000 1.063 43 V CB 1.427 33.278 31.823 0.045 0.000 1.123 43 V HN 0.160 nan 8.190 nan 0.000 0.464 44 N N 1.293 119.928 118.700 -0.107 0.000 2.255 44 N HA 0.038 4.778 4.740 0.000 0.000 0.192 44 N C 0.289 175.711 175.510 -0.147 0.000 1.049 44 N CA 1.114 54.060 53.050 -0.174 0.000 0.886 44 N CB -0.109 38.320 38.487 -0.096 0.000 1.064 44 N HN 0.873 nan 8.380 nan 0.000 0.457 45 N N -0.007 118.668 118.700 -0.042 0.000 2.310 45 N HA 0.435 5.175 4.740 0.000 0.000 0.292 45 N C -1.856 173.574 175.510 -0.132 0.000 1.049 45 N CA -0.271 52.825 53.050 0.078 0.000 0.849 45 N CB 2.078 40.778 38.487 0.356 0.000 1.532 45 N HN 0.056 nan 8.380 nan 0.000 0.479 46 I N 3.089 123.537 120.570 -0.204 0.000 2.722 46 I HA 0.468 4.638 4.170 0.000 0.000 0.295 46 I C -1.896 173.916 176.117 -0.509 0.000 1.161 46 I CA -0.686 60.332 61.300 -0.471 0.000 1.032 46 I CB 1.718 39.319 38.000 -0.665 0.000 1.244 46 I HN 0.409 nan 8.210 nan 0.000 0.421 47 L N 7.310 128.194 121.223 -0.566 0.000 2.410 47 L HA 0.569 4.909 4.340 0.000 0.000 0.270 47 L C -1.367 175.104 176.870 -0.666 0.000 0.983 47 L CA -0.084 54.477 54.840 -0.466 0.000 0.822 47 L CB 1.818 43.726 42.059 -0.252 0.000 1.285 47 L HN 0.317 nan 8.230 nan 0.000 0.409 48 F N 2.759 122.583 119.950 -0.209 0.000 2.507 48 F HA 0.831 5.358 4.527 0.000 0.000 0.325 48 F C 0.167 175.803 175.800 -0.273 0.000 1.116 48 F CA -0.700 57.168 58.000 -0.221 0.000 0.930 48 F CB 1.663 40.602 39.000 -0.101 0.000 1.146 48 F HN 0.422 nan 8.300 nan 0.000 0.447 49 R N 1.372 121.733 120.500 -0.232 0.000 2.710 49 R HA 0.699 5.039 4.340 0.000 0.000 0.270 49 R C -2.018 174.148 176.300 -0.225 0.000 1.021 49 R CA -1.195 54.784 56.100 -0.201 0.000 0.889 49 R CB 2.466 32.781 30.300 0.025 0.000 1.243 49 R HN 0.638 nan 8.270 nan 0.000 0.464 50 K N 0.163 120.569 120.400 0.010 0.000 2.513 50 K HA 0.589 4.909 4.320 0.000 0.000 0.251 50 K C -1.063 175.740 176.600 0.338 0.000 0.939 50 K CA -0.410 55.996 56.287 0.197 0.000 0.793 50 K CB 2.430 35.070 32.500 0.233 0.000 1.241 50 K HN 0.922 nan 8.250 nan 0.000 0.431 51 G N 1.793 110.803 108.800 0.350 0.000 2.704 51 G HA2 0.254 4.214 3.960 0.000 0.000 0.118 51 G HA3 0.254 4.214 3.960 0.000 0.000 0.118 51 G C -1.780 173.139 174.900 0.031 0.000 1.197 51 G CA -0.340 44.931 45.100 0.286 0.000 1.152 51 G HN 0.305 nan 8.290 nan 0.000 0.571 52 K N 0.937 121.280 120.400 -0.096 0.000 2.397 52 K HA 0.616 4.936 4.320 0.000 0.000 0.253 52 K C -0.850 175.455 176.600 -0.491 0.000 0.932 52 K CA -0.570 55.490 56.287 -0.378 0.000 0.795 52 K CB 1.545 33.719 32.500 -0.544 0.000 1.159 52 K HN 0.367 nan 8.250 nan 0.000 0.424 53 K N 3.505 123.596 120.400 -0.516 0.000 2.138 53 K HA 0.449 4.769 4.320 0.000 0.000 0.263 53 K C -0.740 175.482 176.600 -0.629 0.000 0.965 53 K CA -0.648 55.330 56.287 -0.515 0.000 0.868 53 K CB 0.954 33.174 32.500 -0.466 0.000 1.083 53 K HN 0.343 nan 8.250 nan 0.000 0.443 54 F N 0.764 120.560 119.950 -0.257 0.000 2.594 54 F HA 0.172 4.700 4.527 0.000 0.000 0.335 54 F C 1.327 177.029 175.800 -0.163 0.000 1.058 54 F CA -1.022 56.887 58.000 -0.152 0.000 0.981 54 F CB 0.785 39.745 39.000 -0.067 0.000 1.289 54 F HN 0.532 nan 8.300 nan 0.000 0.490 55 N N -0.029 118.747 118.700 0.127 0.000 2.362 55 N HA -0.017 4.723 4.740 0.000 0.000 0.204 55 N C -0.429 175.119 175.510 0.064 0.000 1.166 55 N CA 0.122 53.202 53.050 0.049 0.000 0.831 55 N CB -0.735 37.771 38.487 0.031 0.000 1.008 55 N HN 0.756 nan 8.380 nan 0.000 0.472 56 E N -1.935 118.323 120.200 0.097 0.000 2.586 56 E HA -0.236 4.114 4.350 0.000 0.000 0.259 56 E C -0.164 176.458 176.600 0.036 0.000 1.107 56 E CA 1.112 57.562 56.400 0.083 0.000 0.754 56 E CB -2.175 27.585 29.700 0.101 0.000 1.335 56 E HN 0.771 nan 8.360 nan 0.000 0.411 57 T N -4.088 110.480 114.554 0.023 0.000 2.971 57 T HA 0.106 4.457 4.350 0.000 0.000 0.252 57 T C 0.571 175.258 174.700 -0.021 0.000 1.022 57 T CA -0.135 61.967 62.100 0.003 0.000 0.980 57 T CB 0.480 69.353 68.868 0.009 0.000 1.044 57 T HN 0.122 nan 8.240 nan 0.000 0.501 58 Q N 2.471 122.244 119.800 -0.045 0.000 2.353 58 Q HA 0.493 4.833 4.340 0.000 0.000 0.268 58 Q C -0.343 175.582 176.000 -0.124 0.000 1.045 58 Q CA -0.801 54.952 55.803 -0.083 0.000 0.811 58 Q CB 2.195 30.877 28.738 -0.093 0.000 1.305 58 Q HN 0.495 nan 8.270 nan 0.000 0.447 59 T N -2.173 112.307 114.554 -0.123 0.000 2.766 59 T HA -0.014 4.336 4.350 0.000 0.000 0.295 59 T C 1.068 175.660 174.700 -0.180 0.000 1.024 59 T CA 0.199 62.206 62.100 -0.155 0.000 1.018 59 T CB 0.383 69.136 68.868 -0.192 0.000 1.002 59 T HN 0.848 nan 8.240 nan 0.000 0.532 60 H N 0.002 118.985 119.070 -0.146 0.000 2.421 60 H HA -0.034 4.522 4.556 0.000 0.000 0.298 60 H C 2.006 177.310 175.328 -0.040 0.000 1.087 60 H CA 1.561 57.548 56.048 -0.101 0.000 1.330 60 H CB -0.586 29.166 29.762 -0.017 0.000 1.388 60 H HN 0.594 nan 8.280 nan 0.000 0.526 61 Q N 0.655 120.145 119.800 -0.517 0.000 2.124 61 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 61 Q C 2.389 178.316 176.000 -0.122 0.000 0.977 61 Q CA 1.892 57.537 55.803 -0.263 0.000 0.850 61 Q CB -0.084 28.472 28.738 -0.304 0.000 0.901 61 Q HN 0.682 nan 8.270 nan 0.000 0.429 62 Q N -0.524 119.198 119.800 -0.131 0.000 2.119 62 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 62 Q C 2.131 178.100 176.000 -0.052 0.000 0.972 62 Q CA 1.197 56.952 55.803 -0.079 0.000 0.847 62 Q CB 0.044 28.734 28.738 -0.080 0.000 0.903 62 Q HN 0.227 nan 8.270 nan 0.000 0.433 63 V N -0.090 119.779 119.914 -0.075 0.000 2.287 63 V HA -0.143 3.977 4.120 0.000 0.000 0.248 63 V C 1.154 177.258 176.094 0.017 0.000 1.053 63 V CA 1.740 64.010 62.300 -0.051 0.000 1.027 63 V CB -0.728 30.985 31.823 -0.184 0.000 0.646 63 V HN 0.658 nan 8.190 nan 0.000 0.447 64 G N -0.660 108.155 108.800 0.026 0.000 2.373 64 G HA2 -0.144 3.817 3.960 0.000 0.000 0.634 64 G HA3 -0.144 3.817 3.960 0.000 0.000 0.634 64 G C -0.629 174.313 174.900 0.070 0.000 1.267 64 G CA -0.190 44.936 45.100 0.043 0.000 1.008 64 G HN 0.524 nan 8.290 nan 0.000 0.497 65 N N -0.123 118.606 118.700 0.048 0.000 2.452 65 N HA 0.499 5.239 4.740 0.000 0.000 0.266 65 N C 0.309 175.837 175.510 0.029 0.000 1.209 65 N CA 0.447 53.515 53.050 0.030 0.000 0.929 65 N CB 0.119 38.612 38.487 0.011 0.000 1.063 65 N HN 0.540 nan 8.380 nan 0.000 0.472 66 M N 2.173 121.772 119.600 -0.003 0.000 2.294 66 M HA 0.311 4.791 4.480 0.000 0.000 0.335 66 M C -0.696 175.573 176.300 -0.051 0.000 1.079 66 M CA -0.568 54.734 55.300 0.003 0.000 0.982 66 M CB 1.841 34.460 32.600 0.032 0.000 1.651 66 M HN 0.457 nan 8.290 nan 0.000 0.437 67 S N 3.692 119.393 115.700 0.002 0.000 2.548 67 S HA 0.755 5.225 4.470 0.000 0.000 0.276 67 S C -1.401 173.234 174.600 0.059 0.000 1.129 67 S CA -0.642 57.562 58.200 0.008 0.000 0.931 67 S CB 1.116 64.324 63.200 0.014 0.000 1.068 67 S HN 0.657 nan 8.310 nan 0.000 0.480 68 I N 4.065 124.679 120.570 0.074 0.000 2.436 68 I HA 0.401 4.571 4.170 0.000 0.000 0.289 68 I C -0.285 175.937 176.117 0.176 0.000 1.010 68 I CA -0.589 60.788 61.300 0.128 0.000 1.098 68 I CB 2.029 40.099 38.000 0.117 0.000 1.266 68 I HN 0.622 nan 8.210 nan 0.000 0.434 69 N N 6.003 124.805 118.700 0.170 0.000 2.421 69 N HA 0.572 5.313 4.740 0.000 0.000 0.285 69 N C -1.481 174.149 175.510 0.199 0.000 1.027 69 N CA -0.546 52.598 53.050 0.157 0.000 0.918 69 N CB 1.528 40.071 38.487 0.094 0.000 1.152 69 N HN 0.459 nan 8.380 nan 0.000 0.485 70 Y N -0.887 119.407 120.300 -0.011 0.000 2.670 70 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 70 Y C -0.923 174.894 175.900 -0.139 0.000 1.185 70 Y CA -1.231 56.819 58.100 -0.084 0.000 1.053 70 Y CB 1.161 39.572 38.460 -0.082 0.000 1.298 70 Y HN 0.462 nan 8.280 nan 0.000 0.459 71 G N 0.316 108.854 108.800 -0.438 0.000 2.768 71 G HA2 0.793 4.754 3.960 0.000 0.000 0.297 71 G HA3 0.793 4.754 3.960 0.000 0.000 0.297 71 G C -2.173 172.057 174.900 -1.117 0.000 1.430 71 G CA -0.366 44.277 45.100 -0.762 0.000 1.030 71 G HN 1.428 nan 8.290 nan 0.000 0.553 72 A N 1.280 123.731 122.820 -0.615 0.000 2.574 72 A HA 0.788 5.109 4.320 0.000 0.000 0.297 72 A C -0.808 176.859 177.584 0.138 0.000 1.062 72 A CA -0.954 50.903 52.037 -0.301 0.000 0.686 72 A CB 1.437 20.380 19.000 -0.095 0.000 1.285 72 A HN 0.667 nan 8.150 nan 0.000 0.403 73 N N 0.697 119.546 118.700 0.249 0.000 2.439 73 N HA 0.497 5.237 4.740 0.000 0.000 0.249 73 N C -1.347 174.323 175.510 0.268 0.000 1.003 73 N CA 0.025 53.228 53.050 0.255 0.000 0.942 73 N CB 1.117 39.725 38.487 0.202 0.000 1.115 73 N HN 0.504 nan 8.380 nan 0.000 0.505 74 F N 2.068 122.071 119.950 0.087 0.000 2.403 74 F HA 0.360 4.887 4.527 0.000 0.000 0.355 74 F C -0.633 175.221 175.800 0.091 0.000 1.119 74 F CA -0.766 57.299 58.000 0.108 0.000 1.007 74 F CB 1.230 40.306 39.000 0.127 0.000 1.194 74 F HN 0.347 nan 8.300 nan 0.000 0.443 75 Q N 7.802 127.479 119.800 -0.204 0.000 2.849 75 Q HA 0.334 4.674 4.340 0.000 0.000 0.289 75 Q C -2.518 173.266 176.000 -0.361 0.000 1.012 75 Q CA -2.044 53.596 55.803 -0.272 0.000 0.899 75 Q CB 0.989 29.634 28.738 -0.154 0.000 1.235 75 Q HN 0.358 nan 8.270 nan 0.000 0.457 76 P HA 0.068 nan 4.420 nan 0.000 0.275 76 P C -0.548 176.656 177.300 -0.160 0.000 1.228 76 P CA -0.323 62.641 63.100 -0.226 0.000 0.786 76 P CB 0.946 32.532 31.700 -0.191 0.000 0.927 77 N N 1.034 119.659 118.700 -0.124 0.000 2.914 77 N HA 0.471 5.211 4.740 0.000 0.000 0.304 77 N C 0.060 175.571 175.510 0.001 0.000 1.727 77 N CA 0.029 53.024 53.050 -0.092 0.000 0.986 77 N CB -0.130 38.273 38.487 -0.142 0.000 1.297 77 N HN 0.715 nan 8.380 nan 0.000 0.490 78 G N 0.658 109.492 108.800 0.058 0.000 2.250 78 G HA2 -0.154 3.806 3.960 0.000 0.000 0.252 78 G HA3 -0.154 3.806 3.960 0.000 0.000 0.252 78 G C -1.386 173.631 174.900 0.195 0.000 1.325 78 G CA -1.039 44.131 45.100 0.116 0.000 1.091 78 G HN 0.364 nan 8.290 nan 0.000 0.476 79 N N 1.724 120.552 118.700 0.214 0.000 2.452 79 N HA 0.611 5.351 4.740 0.000 0.000 0.266 79 N C 0.093 175.739 175.510 0.226 0.000 1.175 79 N CA 1.144 54.345 53.050 0.253 0.000 0.945 79 N CB 0.674 39.292 38.487 0.219 0.000 1.063 79 N HN 1.589 nan 8.380 nan 0.000 0.472 80 A N 3.141 126.105 122.820 0.240 0.000 2.586 80 A HA 0.572 4.892 4.320 0.000 0.000 0.291 80 A C -2.067 175.776 177.584 0.431 0.000 1.062 80 A CA -0.648 51.499 52.037 0.183 0.000 0.666 80 A CB 0.783 20.050 19.000 0.445 0.000 1.281 80 A HN 0.449 nan 8.150 nan 0.000 0.421 81 Y N -0.527 120.077 120.300 0.508 0.000 2.462 81 Y HA 0.710 5.260 4.550 0.000 0.000 0.346 81 Y C -0.441 175.535 175.900 0.126 0.000 0.976 81 Y CA -1.437 56.902 58.100 0.399 0.000 1.044 81 Y CB 1.921 40.572 38.460 0.317 0.000 1.230 81 Y HN 0.621 nan 8.280 nan 0.000 0.455 82 L N 5.010 126.215 121.223 -0.031 0.000 2.294 82 L HA 0.845 5.185 4.340 0.000 0.000 0.283 82 L C -0.579 176.255 176.870 -0.060 0.000 1.015 82 L CA -0.568 54.052 54.840 -0.367 0.000 0.831 82 L CB 0.158 41.622 42.059 -0.991 0.000 1.217 82 L HN 0.913 nan 8.230 nan 0.000 0.420 83 C N 1.924 121.222 119.300 -0.004 0.000 3.320 83 C HA 0.775 5.235 4.460 0.000 0.000 0.335 83 C C -0.629 174.373 174.990 0.021 0.000 1.430 83 C CA -1.065 57.992 59.018 0.064 0.000 1.271 83 C CB 1.095 29.006 27.740 0.284 0.000 1.609 83 C HN 0.507 nan 8.230 nan 0.000 0.457 84 V N 1.680 121.625 119.914 0.052 0.000 2.472 84 V HA 0.634 4.754 4.120 0.000 0.000 0.290 84 V C -0.632 175.571 176.094 0.182 0.000 1.037 84 V CA 0.049 62.403 62.300 0.092 0.000 0.908 84 V CB 1.201 33.055 31.823 0.053 0.000 0.985 84 V HN 0.937 nan 8.190 nan 0.000 0.454 85 Y N 3.211 123.469 120.300 -0.071 0.000 2.588 85 Y HA 0.874 5.424 4.550 0.000 0.000 0.343 85 Y C 0.035 175.598 175.900 -0.563 0.000 1.065 85 Y CA 0.139 57.990 58.100 -0.415 0.000 1.038 85 Y CB 2.300 40.501 38.460 -0.432 0.000 1.297 85 Y HN 0.833 nan 8.280 nan 0.000 0.467 86 G N 1.067 108.724 108.800 -1.905 0.000 2.348 86 G HA2 0.386 4.346 3.960 0.000 0.000 0.296 86 G HA3 0.386 4.346 3.960 0.000 0.000 0.296 86 G C -2.579 171.317 174.900 -1.673 0.000 1.258 86 G CA -0.869 43.385 45.100 -1.410 0.000 0.868 86 G HN 0.634 nan 8.290 nan 0.000 0.488 87 W N -0.529 120.398 121.300 -0.622 0.000 3.118 87 W HA 0.676 5.337 4.660 0.000 0.000 0.328 87 W C 0.092 176.593 176.519 -0.030 0.000 1.239 87 W CA -0.104 57.015 57.345 -0.375 0.000 1.176 87 W CB 2.059 31.253 29.460 -0.443 0.000 1.433 87 W HN 0.801 nan 8.180 nan 0.000 0.562 88 T N -1.199 113.454 114.554 0.165 0.000 2.916 88 T HA 0.822 5.172 4.350 0.000 0.000 0.292 88 T C -0.958 173.774 174.700 0.053 0.000 1.064 88 T CA -0.898 61.261 62.100 0.099 0.000 1.011 88 T CB 1.385 70.255 68.868 0.003 0.000 1.152 88 T HN 0.871 nan 8.240 nan 0.000 0.510 89 V N -1.351 118.581 119.914 0.031 0.000 2.680 89 V HA 0.660 4.780 4.120 0.000 0.000 0.309 89 V C -1.007 175.085 176.094 -0.004 0.000 1.052 89 V CA -0.925 61.370 62.300 -0.007 0.000 0.908 89 V CB 1.074 32.888 31.823 -0.015 0.000 1.001 89 V HN 1.024 nan 8.190 nan 0.000 0.431 90 D N 2.070 122.465 120.400 -0.009 0.000 2.956 90 D HA -0.096 4.544 4.640 0.000 0.000 0.240 90 D C -2.200 174.102 176.300 0.004 0.000 1.141 90 D CA 1.006 55.005 54.000 -0.002 0.000 0.820 90 D CB -0.755 40.043 40.800 -0.004 0.000 0.988 90 D HN 0.816 nan 8.370 nan 0.000 0.417 91 P HA 0.279 nan 4.420 nan 0.000 0.282 91 P C 0.009 177.302 177.300 -0.011 0.000 1.259 91 P CA -0.968 62.135 63.100 0.005 0.000 0.826 91 P CB 1.055 32.766 31.700 0.017 0.000 1.064 92 L N 2.852 124.079 121.223 0.007 0.000 2.456 92 L HA 0.205 4.545 4.340 0.000 0.000 0.277 92 L C -0.724 176.158 176.870 0.020 0.000 1.124 92 L CA 0.266 55.122 54.840 0.027 0.000 0.880 92 L CB -0.291 41.801 42.059 0.054 0.000 1.192 92 L HN 0.069 nan 8.230 nan 0.000 0.463 93 V N 5.136 125.006 119.914 -0.074 0.000 2.686 93 V HA 0.389 4.510 4.120 0.000 0.000 0.306 93 V C -0.370 175.371 176.094 -0.589 0.000 1.065 93 V CA -0.858 61.239 62.300 -0.337 0.000 0.894 93 V CB 1.907 33.380 31.823 -0.584 0.000 1.004 93 V HN 0.704 nan 8.190 nan 0.000 0.424 94 E N 3.745 123.394 120.200 -0.918 0.000 2.174 94 E HA 0.535 4.885 4.350 0.000 0.000 0.282 94 E C -1.695 174.252 176.600 -1.088 0.000 0.992 94 E CA -0.477 54.930 56.400 -1.655 0.000 0.803 94 E CB 1.313 30.000 29.700 -1.688 0.000 1.090 94 E HN 0.686 nan 8.360 nan 0.000 0.396 95 Y N 2.316 121.932 120.300 -1.140 0.000 2.570 95 Y HA 0.636 5.186 4.550 0.000 0.000 0.345 95 Y C -1.809 173.651 175.900 -0.734 0.000 1.014 95 Y CA -1.233 56.417 58.100 -0.751 0.000 1.063 95 Y CB 0.973 39.241 38.460 -0.319 0.000 1.272 95 Y HN 0.317 nan 8.280 nan 0.000 0.477 96 Y N 1.855 122.071 120.300 -0.140 0.000 2.470 96 Y HA 0.626 5.176 4.550 0.000 0.000 0.341 96 Y C -1.014 175.042 175.900 0.259 0.000 1.021 96 Y CA -1.227 56.861 58.100 -0.021 0.000 1.025 96 Y CB 2.327 40.572 38.460 -0.357 0.000 1.266 96 Y HN 0.588 nan 8.280 nan 0.000 0.448 97 I N 4.237 125.026 120.570 0.366 0.000 2.464 97 I HA 0.343 4.513 4.170 0.000 0.000 0.277 97 I C -1.094 175.157 176.117 0.223 0.000 1.040 97 I CA -0.722 60.672 61.300 0.156 0.000 1.153 97 I CB 0.989 38.832 38.000 -0.262 0.000 1.274 97 I HN 0.244 nan 8.210 nan 0.000 0.469 98 V N 5.340 125.460 119.914 0.342 0.000 2.383 98 V HA 0.202 4.322 4.120 0.000 0.000 0.275 98 V C 0.210 176.546 176.094 0.404 0.000 1.036 98 V CA -0.101 62.397 62.300 0.329 0.000 0.889 98 V CB 1.425 33.396 31.823 0.248 0.000 0.985 98 V HN 0.610 nan 8.190 nan 0.000 0.459 99 D N 1.707 122.294 120.400 0.311 0.000 2.380 99 D HA 0.163 4.803 4.640 0.000 0.000 0.212 99 D C 0.807 177.244 176.300 0.229 0.000 1.021 99 D CA 0.813 54.990 54.000 0.295 0.000 0.884 99 D CB 0.882 41.843 40.800 0.269 0.000 1.001 99 D HN 0.545 nan 8.370 nan 0.000 0.506 100 S N -1.249 114.574 115.700 0.206 0.000 2.579 100 S HA 0.669 5.139 4.470 0.000 0.000 0.272 100 S C -1.970 172.882 174.600 0.419 0.000 1.141 100 S CA -0.923 57.314 58.200 0.061 0.000 0.843 100 S CB 0.708 63.894 63.200 -0.024 0.000 1.122 100 S HN 0.189 nan 8.310 nan 0.000 0.468 101 W N 0.653 122.217 121.300 0.440 0.000 2.961 101 W HA 0.816 5.476 4.660 0.000 0.000 0.368 101 W C 0.192 177.002 176.519 0.486 0.000 1.213 101 W CA -0.448 57.225 57.345 0.546 0.000 1.173 101 W CB 0.040 29.744 29.460 0.407 0.000 1.487 101 W HN 0.791 nan 8.180 nan 0.000 0.585 102 G N 0.502 109.674 108.800 0.621 0.000 3.199 102 G HA2 0.070 4.031 3.960 0.000 0.000 0.184 102 G HA3 0.070 4.031 3.960 0.000 0.000 0.184 102 G C 0.227 175.362 174.900 0.392 0.000 1.974 102 G CA 0.192 45.491 45.100 0.332 0.000 0.885 102 G HN 0.619 nan 8.290 nan 0.000 0.575 103 N N -1.560 117.365 118.700 0.376 0.000 2.416 103 N HA 0.100 4.840 4.740 0.000 0.000 0.177 103 N C -0.122 175.691 175.510 0.506 0.000 1.036 103 N CA 0.189 53.454 53.050 0.359 0.000 0.901 103 N CB 0.302 38.939 38.487 0.250 0.000 0.976 103 N HN 0.383 nan 8.380 nan 0.000 0.444 104 W N 1.885 123.376 121.300 0.318 0.000 2.600 104 W HA 0.425 5.085 4.660 0.000 0.000 0.325 104 W C -0.624 175.883 176.519 -0.020 0.000 1.034 104 W CA -1.333 56.108 57.345 0.160 0.000 1.226 104 W CB 0.933 30.453 29.460 0.100 0.000 1.379 104 W HN -0.288 nan 8.180 nan 0.000 0.466 105 R N 7.700 127.694 120.500 -0.844 0.000 2.267 105 R HA 0.315 4.655 4.340 0.000 0.000 0.319 105 R C -2.089 173.234 176.300 -1.629 0.000 1.067 105 R CA -1.179 53.953 56.100 -1.613 0.000 0.936 105 R CB 0.726 30.119 30.300 -1.512 0.000 1.006 105 R HN 0.227 nan 8.270 nan 0.000 0.452 106 P HA 0.222 nan 4.420 nan 0.000 0.279 106 P C -2.556 173.814 177.300 -1.551 0.000 1.276 106 P CA -1.462 60.723 63.100 -1.524 0.000 0.801 106 P CB 1.242 32.261 31.700 -1.135 0.000 1.127 107 P HA 0.163 nan 4.420 nan 0.000 0.278 107 P C 0.642 177.444 177.300 -0.830 0.000 1.502 107 P CA 0.136 62.320 63.100 -1.527 0.000 1.114 107 P CB -0.029 30.288 31.700 -2.305 0.000 1.541 108 G N -0.243 108.050 108.800 -0.846 0.000 2.147 108 G HA2 -0.081 3.880 3.960 0.000 0.000 0.244 108 G HA3 -0.081 3.880 3.960 0.000 0.000 0.244 108 G C 0.288 175.046 174.900 -0.237 0.000 1.005 108 G CA 0.002 44.917 45.100 -0.308 0.000 0.713 108 G HN 0.739 nan 8.290 nan 0.000 0.515 109 A N -0.845 121.764 122.820 -0.353 0.000 2.392 109 A HA 0.994 5.314 4.320 0.000 0.000 0.283 109 A C 0.614 178.225 177.584 0.044 0.000 1.197 109 A CA 0.559 52.520 52.037 -0.125 0.000 0.895 109 A CB 0.789 19.729 19.000 -0.100 0.000 1.400 109 A HN 1.741 nan 8.150 nan 0.000 0.461 110 T N 0.199 114.809 114.554 0.093 0.000 2.817 110 T HA 0.605 4.955 4.350 0.000 0.000 0.293 110 T C -2.637 172.118 174.700 0.090 0.000 0.964 110 T CA -1.570 60.584 62.100 0.091 0.000 1.085 110 T CB 0.639 69.522 68.868 0.025 0.000 0.921 110 T HN 0.338 nan 8.240 nan 0.000 0.502 111 P HA 0.232 nan 4.420 nan 0.000 0.271 111 P C 0.386 177.549 177.300 -0.228 0.000 1.218 111 P CA -0.591 62.244 63.100 -0.442 0.000 0.780 111 P CB 0.642 32.048 31.700 -0.489 0.000 0.901 112 K N 0.939 121.197 120.400 -0.236 0.000 2.355 112 K HA 0.461 4.781 4.320 0.000 0.000 0.198 112 K C 0.846 177.383 176.600 -0.105 0.000 1.039 112 K CA -0.170 56.041 56.287 -0.125 0.000 1.075 112 K CB 0.548 32.992 32.500 -0.093 0.000 0.870 112 K HN 0.607 nan 8.250 nan 0.000 0.540 113 G N 1.021 109.738 108.800 -0.137 0.000 2.321 113 G HA2 0.246 4.206 3.960 0.000 0.000 0.296 113 G HA3 0.246 4.206 3.960 0.000 0.000 0.296 113 G C -1.578 173.282 174.900 -0.068 0.000 1.287 113 G CA -0.498 44.556 45.100 -0.075 0.000 0.846 113 G HN 0.070 nan 8.290 nan 0.000 0.508 114 T N -2.056 112.488 114.554 -0.017 0.000 2.903 114 T HA 0.756 5.106 4.350 0.000 0.000 0.299 114 T C -0.908 173.814 174.700 0.037 0.000 1.093 114 T CA -0.643 61.469 62.100 0.021 0.000 1.002 114 T CB 2.109 70.985 68.868 0.014 0.000 1.127 114 T HN 1.339 nan 8.240 nan 0.000 0.488 115 I N 1.324 121.940 120.570 0.076 0.000 2.533 115 I HA 0.510 4.680 4.170 0.000 0.000 0.290 115 I C -1.037 175.126 176.117 0.077 0.000 1.056 115 I CA -0.548 60.758 61.300 0.009 0.000 1.057 115 I CB 2.083 40.002 38.000 -0.135 0.000 1.240 115 I HN 0.785 nan 8.210 nan 0.000 0.423 116 T N 6.863 121.435 114.554 0.030 0.000 2.733 116 T HA 0.552 4.902 4.350 0.000 0.000 0.294 116 T C -0.761 173.950 174.700 0.019 0.000 0.956 116 T CA -0.293 61.845 62.100 0.063 0.000 0.987 116 T CB 1.084 69.973 68.868 0.034 0.000 0.920 116 T HN 0.425 nan 8.240 nan 0.000 0.470 117 V N 3.430 123.397 119.914 0.089 0.000 3.098 117 V HA 0.294 4.415 4.120 0.000 0.000 0.294 117 V C -1.408 174.776 176.094 0.149 0.000 1.351 117 V CA -0.847 61.463 62.300 0.016 0.000 0.999 117 V CB 2.119 33.809 31.823 -0.222 0.000 1.104 117 V HN 0.916 nan 8.190 nan 0.000 0.438 118 D N 4.189 124.642 120.400 0.088 0.000 2.686 118 D HA -0.176 4.464 4.640 0.000 0.000 0.235 118 D C 1.076 177.463 176.300 0.145 0.000 1.160 118 D CA 1.900 55.975 54.000 0.125 0.000 0.645 118 D CB -1.189 39.717 40.800 0.177 0.000 1.039 118 D HN 1.932 nan 8.370 nan 0.000 0.423 119 G N -1.448 107.413 108.800 0.102 0.000 2.168 119 G HA2 -0.123 3.837 3.960 0.000 0.000 0.263 119 G HA3 -0.123 3.837 3.960 0.000 0.000 0.263 119 G C 0.584 175.536 174.900 0.086 0.000 0.977 119 G CA 0.711 45.859 45.100 0.080 0.000 0.659 119 G HN 1.060 nan 8.290 nan 0.000 0.533 120 G N -2.142 106.738 108.800 0.133 0.000 2.733 120 G HA2 0.733 4.693 3.960 0.000 0.000 0.288 120 G HA3 0.733 4.693 3.960 0.000 0.000 0.288 120 G C -0.867 174.095 174.900 0.104 0.000 1.373 120 G CA 0.310 45.452 45.100 0.069 0.000 0.895 120 G HN 0.648 nan 8.290 nan 0.000 0.479 121 T N 0.626 115.180 114.554 0.000 0.000 2.792 121 T HA 0.538 4.888 4.350 0.000 0.000 0.280 121 T C -1.482 173.205 174.700 -0.021 0.000 0.990 121 T CA 0.011 62.146 62.100 0.058 0.000 0.960 121 T CB 0.791 69.679 68.868 0.034 0.000 0.939 121 T HN 0.297 nan 8.240 nan 0.000 0.439 122 Y N 1.378 121.742 120.300 0.106 0.000 2.364 122 Y HA 0.349 4.899 4.550 0.001 0.000 0.340 122 Y C 0.507 176.459 175.900 0.088 0.000 0.975 122 Y CA -1.266 56.925 58.100 0.153 0.000 1.089 122 Y CB 1.089 39.712 38.460 0.270 0.000 1.192 122 Y HN 0.533 nan 8.280 nan 0.000 0.454 123 D N 3.931 124.435 120.400 0.173 0.000 2.304 123 D HA 0.325 4.965 4.640 0.000 0.000 0.250 123 D C -0.291 175.946 176.300 -0.104 0.000 1.107 123 D CA 0.146 54.109 54.000 -0.061 0.000 0.885 123 D CB 1.693 42.395 40.800 -0.163 0.000 1.192 123 D HN 0.429 nan 8.370 nan 0.000 0.436 124 I N 2.541 122.965 120.570 -0.243 0.000 2.377 124 I HA 0.262 4.432 4.170 0.000 0.000 0.293 124 I C -0.715 175.147 176.117 -0.424 0.000 0.987 124 I CA -0.656 60.591 61.300 -0.087 0.000 1.185 124 I CB 0.717 38.777 38.000 0.099 0.000 1.341 124 I HN 0.214 nan 8.210 nan 0.000 0.455 125 Y N 3.290 123.624 120.300 0.056 0.000 2.576 125 Y HA 0.551 5.101 4.550 0.000 0.000 0.346 125 Y C -0.338 175.614 175.900 0.086 0.000 1.018 125 Y CA -1.093 57.009 58.100 0.002 0.000 1.050 125 Y CB 1.649 40.023 38.460 -0.144 0.000 1.280 125 Y HN 0.435 nan 8.280 nan 0.000 0.474 126 E N 1.280 121.622 120.200 0.235 0.000 2.260 126 E HA 0.547 4.897 4.350 0.000 0.000 0.266 126 E C -1.339 175.394 176.600 0.222 0.000 0.887 126 E CA -0.576 55.960 56.400 0.227 0.000 0.777 126 E CB 1.468 31.212 29.700 0.073 0.000 1.205 126 E HN 0.798 nan 8.360 nan 0.000 0.414 127 T N 1.029 115.760 114.554 0.295 0.000 2.807 127 T HA 0.714 5.065 4.350 0.000 0.000 0.277 127 T C -0.798 173.968 174.700 0.110 0.000 1.006 127 T CA -0.891 61.320 62.100 0.185 0.000 1.006 127 T CB 1.422 70.423 68.868 0.223 0.000 1.274 127 T HN 0.323 nan 8.240 nan 0.000 0.569 128 L N -0.059 121.179 121.223 0.026 0.000 2.431 128 L HA 0.690 5.030 4.340 0.000 0.000 0.266 128 L C -1.163 175.601 176.870 -0.177 0.000 0.978 128 L CA -0.682 54.112 54.840 -0.077 0.000 0.822 128 L CB 2.087 44.113 42.059 -0.054 0.000 1.310 128 L HN 0.636 nan 8.230 nan 0.000 0.409 129 R N 3.954 124.203 120.500 -0.418 0.000 2.437 129 R HA 0.658 4.999 4.340 0.000 0.000 0.310 129 R C -1.482 174.540 176.300 -0.463 0.000 0.955 129 R CA -0.776 55.003 56.100 -0.534 0.000 0.851 129 R CB 1.999 31.665 30.300 -1.056 0.000 1.161 129 R HN 0.476 nan 8.270 nan 0.000 0.446 130 V N 3.622 123.400 119.914 -0.227 0.000 2.370 130 V HA 0.132 4.252 4.120 0.000 0.000 0.283 130 V C 0.482 176.538 176.094 -0.063 0.000 1.023 130 V CA -0.790 61.433 62.300 -0.129 0.000 0.857 130 V CB 1.156 32.937 31.823 -0.071 0.000 0.985 130 V HN 0.853 nan 8.190 nan 0.000 0.443 131 N N 3.711 122.399 118.700 -0.019 0.000 2.696 131 N HA -0.173 4.567 4.740 0.000 0.000 0.256 131 N C -0.226 175.325 175.510 0.067 0.000 1.031 131 N CA 0.773 53.845 53.050 0.036 0.000 0.730 131 N CB -0.306 38.197 38.487 0.025 0.000 0.894 131 N HN 0.746 nan 8.380 nan 0.000 0.544 132 Q N -0.600 119.273 119.800 0.122 0.000 2.445 132 Q HA 0.575 4.915 4.340 0.000 0.000 0.281 132 Q C -2.432 173.736 176.000 0.280 0.000 1.101 132 Q CA -1.718 54.201 55.803 0.192 0.000 0.833 132 Q CB 0.847 29.689 28.738 0.174 0.000 1.416 132 Q HN 0.125 nan 8.270 nan 0.000 0.451 133 P HA 0.010 nan 4.420 nan 0.000 0.266 133 P C -0.589 176.719 177.300 0.013 0.000 1.195 133 P CA 0.497 63.666 63.100 0.115 0.000 0.768 133 P CB 0.635 32.429 31.700 0.157 0.000 0.838 134 S N 1.457 117.016 115.700 -0.236 0.000 2.643 134 S HA 0.326 4.797 4.470 0.000 0.000 0.270 134 S C 0.890 174.980 174.600 -0.849 0.000 1.166 134 S CA -0.765 57.063 58.200 -0.619 0.000 0.815 134 S CB 0.208 63.073 63.200 -0.558 0.000 1.139 134 S HN 0.360 nan 8.310 nan 0.000 0.472 135 I N -1.586 118.105 120.570 -1.465 0.000 2.916 135 I HA 0.241 4.411 4.170 0.000 0.000 0.267 135 I C 0.814 176.489 176.117 -0.736 0.000 1.263 135 I CA 0.784 61.372 61.300 -1.186 0.000 1.471 135 I CB -0.339 36.553 38.000 -1.847 0.000 1.089 135 I HN 0.253 nan 8.210 nan 0.000 0.468 136 K N 2.159 122.201 120.400 -0.597 0.000 2.726 136 K HA 0.439 4.759 4.320 0.000 0.000 0.209 136 K C 0.598 177.068 176.600 -0.216 0.000 1.082 136 K CA 0.413 56.494 56.287 -0.343 0.000 1.081 136 K CB 0.337 32.664 32.500 -0.288 0.000 0.830 136 K HN 0.548 nan 8.250 nan 0.000 0.470 137 G N 1.361 110.034 108.800 -0.212 0.000 2.632 137 G HA2 -0.248 3.712 3.960 0.000 0.000 0.224 137 G HA3 -0.248 3.712 3.960 0.000 0.000 0.224 137 G C -0.415 174.448 174.900 -0.062 0.000 1.341 137 G CA -0.875 44.161 45.100 -0.106 0.000 0.880 137 G HN 0.115 nan 8.290 nan 0.000 0.566 138 I N 1.924 122.494 120.570 0.000 0.000 2.587 138 I HA 0.472 4.642 4.170 0.000 0.000 0.284 138 I C 1.141 177.294 176.117 0.061 0.000 1.134 138 I CA 1.280 62.610 61.300 0.051 0.000 1.410 138 I CB -0.341 37.692 38.000 0.055 0.000 1.392 138 I HN 1.548 nan 8.210 nan 0.000 0.545 139 A N 5.425 128.326 122.820 0.134 0.000 2.581 139 A HA 0.734 5.055 4.320 0.000 0.000 0.290 139 A C -0.551 177.178 177.584 0.243 0.000 1.119 139 A CA -0.542 51.588 52.037 0.154 0.000 0.670 139 A CB 1.318 20.390 19.000 0.120 0.000 1.280 139 A HN 0.497 nan 8.150 nan 0.000 0.425 140 T N 1.424 116.082 114.554 0.174 0.000 2.794 140 T HA 0.708 5.058 4.350 0.000 0.000 0.280 140 T C -1.007 173.793 174.700 0.167 0.000 0.987 140 T CA 0.185 62.319 62.100 0.057 0.000 0.993 140 T CB -0.052 68.819 68.868 0.005 0.000 0.939 140 T HN 1.053 nan 8.240 nan 0.000 0.449 141 F N -0.242 119.713 119.950 0.008 0.000 2.678 141 F HA 0.669 5.196 4.527 0.000 0.000 0.308 141 F C -0.695 175.064 175.800 -0.067 0.000 1.118 141 F CA -1.579 56.408 58.000 -0.022 0.000 0.959 141 F CB 1.098 40.114 39.000 0.027 0.000 1.305 141 F HN 0.181 nan 8.300 nan 0.000 0.443 142 K N 1.320 121.744 120.400 0.040 0.000 2.126 142 K HA 0.435 4.755 4.320 0.000 0.000 0.257 142 K C -0.997 175.540 176.600 -0.105 0.000 1.007 142 K CA -0.711 55.548 56.287 -0.048 0.000 0.928 142 K CB 0.881 33.358 32.500 -0.039 0.000 1.013 142 K HN 0.713 nan 8.250 nan 0.000 0.473 143 Q N 1.693 121.459 119.800 -0.057 0.000 2.325 143 Q HA 0.288 4.629 4.340 0.000 0.000 0.270 143 Q C -1.449 174.516 176.000 -0.058 0.000 1.020 143 Q CA -0.737 54.968 55.803 -0.163 0.000 0.785 143 Q CB 1.299 30.033 28.738 -0.006 0.000 1.259 143 Q HN 0.364 nan 8.270 nan 0.000 0.452 144 Y N 1.101 121.106 120.300 -0.492 0.000 2.341 144 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 144 Y C -0.755 174.687 175.900 -0.764 0.000 1.014 144 Y CA -1.639 56.054 58.100 -0.680 0.000 1.111 144 Y CB 0.772 38.554 38.460 -1.129 0.000 1.194 144 Y HN 0.537 nan 8.280 nan 0.000 0.462 145 W N 0.430 121.584 121.300 -0.244 0.000 2.915 145 W HA 0.674 5.335 4.660 0.001 0.000 0.337 145 W C -0.668 176.025 176.519 0.290 0.000 1.102 145 W CA -0.686 56.700 57.345 0.070 0.000 1.224 145 W CB 1.908 31.434 29.460 0.111 0.000 1.416 145 W HN 0.199 nan 8.180 nan 0.000 0.503 146 S N 1.700 117.839 115.700 0.733 0.000 2.552 146 S HA 0.697 5.167 4.470 0.000 0.000 0.314 146 S C -1.111 173.877 174.600 0.646 0.000 1.099 146 S CA -0.681 57.934 58.200 0.691 0.000 1.070 146 S CB 1.136 64.669 63.200 0.555 0.000 0.998 146 S HN 0.214 nan 8.310 nan 0.000 0.474 147 V N 4.062 124.341 119.914 0.608 0.000 2.483 147 V HA 0.448 4.569 4.120 0.000 0.000 0.297 147 V C 0.328 176.553 176.094 0.219 0.000 1.027 147 V CA -0.924 61.600 62.300 0.373 0.000 0.855 147 V CB 1.555 33.417 31.823 0.064 0.000 0.995 147 V HN 0.767 nan 8.190 nan 0.000 0.424 148 R N 2.627 123.151 120.500 0.040 0.000 2.679 148 R HA 0.203 4.543 4.340 0.000 0.000 0.268 148 R C 1.214 177.519 176.300 0.008 0.000 1.044 148 R CA 0.029 55.901 56.100 -0.380 0.000 1.105 148 R CB 0.574 30.666 30.300 -0.348 0.000 0.989 148 R HN 0.618 nan 8.270 nan 0.000 0.447 149 R N 0.327 120.799 120.500 -0.047 0.000 2.153 149 R HA -0.011 4.330 4.340 0.000 0.000 0.218 149 R C 0.178 176.604 176.300 0.208 0.000 1.072 149 R CA 1.048 57.194 56.100 0.076 0.000 0.990 149 R CB 0.240 30.553 30.300 0.021 0.000 0.889 149 R HN 0.637 nan 8.270 nan 0.000 0.452 150 S N -0.043 115.746 115.700 0.148 0.000 2.542 150 S HA 0.417 4.887 4.470 0.000 0.000 0.293 150 S C -0.776 173.829 174.600 0.007 0.000 1.089 150 S CA -1.152 57.112 58.200 0.107 0.000 0.961 150 S CB 2.591 65.814 63.200 0.039 0.000 1.062 150 S HN -0.079 nan 8.310 nan 0.000 0.483 151 K N 1.393 121.665 120.400 -0.213 0.000 2.295 151 K HA 0.423 4.743 4.320 0.000 0.000 0.270 151 K C 0.249 176.787 176.600 -0.104 0.000 1.011 151 K CA -0.292 55.795 56.287 -0.332 0.000 0.953 151 K CB 0.459 32.630 32.500 -0.549 0.000 0.956 151 K HN 0.822 nan 8.250 nan 0.000 0.477 152 R N -0.964 119.520 120.500 -0.027 0.000 2.663 152 R HA 0.274 4.614 4.340 0.000 0.000 0.267 152 R C -0.666 175.693 176.300 0.098 0.000 1.038 152 R CA -0.831 55.292 56.100 0.037 0.000 0.886 152 R CB 1.192 31.529 30.300 0.061 0.000 1.249 152 R HN 0.627 nan 8.270 nan 0.000 0.463 153 T N -2.018 112.583 114.554 0.078 0.000 3.288 153 T HA 0.294 4.644 4.350 0.000 0.000 0.293 153 T C -0.326 174.317 174.700 -0.094 0.000 1.008 153 T CA 0.178 62.347 62.100 0.114 0.000 0.929 153 T CB -0.277 68.674 68.868 0.137 0.000 1.152 153 T HN 0.797 nan 8.240 nan 0.000 0.517 154 S N -1.244 114.260 115.700 -0.327 0.000 2.565 154 S HA 0.852 5.323 4.470 0.000 0.000 0.274 154 S C -0.157 174.103 174.600 -0.567 0.000 1.144 154 S CA -0.209 57.555 58.200 -0.726 0.000 0.849 154 S CB 1.437 64.463 63.200 -0.290 0.000 1.103 154 S HN 1.537 nan 8.310 nan 0.000 0.455 155 G N 0.529 108.963 108.800 -0.611 0.000 2.302 155 G HA2 0.360 4.321 3.960 0.000 0.000 0.276 155 G HA3 0.360 4.321 3.960 0.000 0.000 0.276 155 G C -1.096 173.774 174.900 -0.050 0.000 1.316 155 G CA -0.165 44.817 45.100 -0.195 0.000 0.988 155 G HN 1.194 nan 8.290 nan 0.000 0.479 156 T N 0.564 115.174 114.554 0.094 0.000 2.823 156 T HA 0.667 5.017 4.350 0.000 0.000 0.279 156 T C -0.118 174.702 174.700 0.200 0.000 0.998 156 T CA -0.144 62.045 62.100 0.150 0.000 0.994 156 T CB 1.240 70.159 68.868 0.084 0.000 0.960 156 T HN 0.525 nan 8.240 nan 0.000 0.448 157 I N 2.469 123.155 120.570 0.193 0.000 2.354 157 I HA 0.226 4.396 4.170 0.000 0.000 0.286 157 I C 0.321 176.451 176.117 0.023 0.000 1.007 157 I CA -0.493 60.877 61.300 0.117 0.000 1.167 157 I CB 1.550 39.588 38.000 0.063 0.000 1.320 157 I HN 0.520 nan 8.210 nan 0.000 0.458 158 S N 5.272 120.969 115.700 -0.006 0.000 3.919 158 S HA 0.066 4.537 4.470 0.000 0.000 0.245 158 S C 1.556 176.050 174.600 -0.178 0.000 1.344 158 S CA -0.455 57.693 58.200 -0.088 0.000 0.896 158 S CB 0.179 63.318 63.200 -0.102 0.000 1.557 158 S HN 0.479 nan 8.310 nan 0.000 0.468 159 V N 2.490 122.246 119.914 -0.263 0.000 2.252 159 V HA -0.221 3.899 4.120 0.000 0.000 0.249 159 V C 2.341 177.861 176.094 -0.957 0.000 1.056 159 V CA 2.165 64.114 62.300 -0.584 0.000 1.022 159 V CB -0.893 30.589 31.823 -0.568 0.000 0.641 159 V HN 0.692 nan 8.190 nan 0.000 0.445 160 S N 0.247 115.543 115.700 -0.674 0.000 2.419 160 S HA -0.191 4.279 4.470 0.000 0.000 0.233 160 S C 1.802 176.140 174.600 -0.437 0.000 1.016 160 S CA 1.469 59.343 58.200 -0.544 0.000 0.974 160 S CB -0.522 62.564 63.200 -0.190 0.000 0.786 160 S HN 0.642 nan 8.310 nan 0.000 0.492 161 N N 1.276 119.736 118.700 -0.399 0.000 2.084 161 N HA -0.082 4.658 4.740 0.000 0.000 0.190 161 N C 1.521 176.709 175.510 -0.537 0.000 1.030 161 N CA 1.251 54.068 53.050 -0.388 0.000 0.849 161 N CB -0.534 37.726 38.487 -0.377 0.000 1.012 161 N HN 0.528 nan 8.380 nan 0.000 0.423 162 H N -0.457 118.199 119.070 -0.690 0.000 2.321 162 H HA -0.079 4.478 4.556 0.000 0.000 0.300 162 H C 1.624 176.213 175.328 -1.231 0.000 1.087 162 H CA 1.183 56.639 56.048 -0.987 0.000 1.319 162 H CB -0.332 28.747 29.762 -1.138 0.000 1.379 162 H HN 0.185 nan 8.280 nan 0.000 0.501 163 F N 1.292 120.618 119.950 -1.040 0.000 2.095 163 F HA -0.148 4.379 4.527 0.000 0.000 0.298 163 F C 2.669 178.174 175.800 -0.491 0.000 1.104 163 F CA 0.892 58.347 58.000 -0.909 0.000 1.232 163 F CB -0.900 37.408 39.000 -1.152 0.000 0.987 163 F HN 0.039 nan 8.300 nan 0.000 0.475 164 R N -0.037 120.348 120.500 -0.192 0.000 2.096 164 R HA -0.101 4.239 4.340 0.000 0.000 0.235 164 R C 2.402 178.663 176.300 -0.064 0.000 1.127 164 R CA 1.212 57.286 56.100 -0.044 0.000 0.968 164 R CB -0.744 29.533 30.300 -0.039 0.000 0.861 164 R HN 0.269 nan 8.270 nan 0.000 0.440 165 A N 0.716 123.434 122.820 -0.170 0.000 1.902 165 A HA -0.168 4.152 4.320 0.000 0.000 0.217 165 A C 1.614 179.241 177.584 0.071 0.000 1.181 165 A CA 1.053 53.033 52.037 -0.094 0.000 0.623 165 A CB -0.683 18.222 19.000 -0.158 0.000 0.818 165 A HN 0.360 nan 8.150 nan 0.000 0.443 166 W N 0.327 121.599 121.300 -0.046 0.000 2.335 166 W HA -0.104 4.556 4.660 0.000 0.000 0.311 166 W C 2.252 178.696 176.519 -0.123 0.000 1.213 166 W CA 1.017 58.294 57.345 -0.112 0.000 1.274 166 W CB -1.272 28.115 29.460 -0.122 0.000 1.148 166 W HN 0.529 nan 8.180 nan 0.000 0.498 167 E N -0.164 120.143 120.200 0.178 0.000 2.110 167 E HA -0.237 4.114 4.350 0.000 0.000 0.193 167 E C 1.792 178.426 176.600 0.058 0.000 0.988 167 E CA 1.396 57.860 56.400 0.107 0.000 0.804 167 E CB -0.580 29.205 29.700 0.141 0.000 0.745 167 E HN 0.297 nan 8.360 nan 0.000 0.458 168 N N 1.033 119.762 118.700 0.048 0.000 2.149 168 N HA -0.147 4.593 4.740 0.000 0.000 0.188 168 N C 1.428 176.946 175.510 0.014 0.000 1.019 168 N CA 0.787 53.850 53.050 0.022 0.000 0.857 168 N CB -0.031 38.461 38.487 0.008 0.000 0.997 168 N HN 0.066 nan 8.380 nan 0.000 0.426 169 L N -0.885 120.348 121.223 0.017 0.000 2.645 169 L HA 0.285 4.625 4.340 0.000 0.000 0.235 169 L C 1.268 178.118 176.870 -0.032 0.000 1.150 169 L CA 0.348 55.184 54.840 -0.008 0.000 0.911 169 L CB -0.394 41.660 42.059 -0.008 0.000 1.077 169 L HN 0.427 nan 8.230 nan 0.000 0.438 170 G N 0.032 108.818 108.800 -0.024 0.000 2.176 170 G HA2 -0.316 3.645 3.960 0.000 0.000 0.253 170 G HA3 -0.316 3.645 3.960 0.000 0.000 0.253 170 G C 0.294 175.153 174.900 -0.068 0.000 0.979 170 G CA -0.160 44.923 45.100 -0.029 0.000 0.641 170 G HN 0.329 nan 8.290 nan 0.000 0.530 171 M N 2.346 121.855 119.600 -0.151 0.000 2.664 171 M HA 0.233 4.714 4.480 0.000 0.000 0.332 171 M C 0.643 176.882 176.300 -0.102 0.000 1.354 171 M CA -0.286 54.774 55.300 -0.399 0.000 1.399 171 M CB -0.218 31.776 32.600 -1.010 0.000 1.224 171 M HN 0.482 nan 8.290 nan 0.000 0.479 172 N N 2.160 120.915 118.700 0.093 0.000 2.492 172 N HA 0.285 5.026 4.740 0.000 0.000 0.262 172 N C -0.732 174.944 175.510 0.276 0.000 1.202 172 N CA -0.127 53.018 53.050 0.159 0.000 0.926 172 N CB 0.858 39.407 38.487 0.103 0.000 1.078 172 N HN 0.413 nan 8.380 nan 0.000 0.454 173 M N 1.592 121.313 119.600 0.201 0.000 2.363 173 M HA 0.355 4.835 4.480 0.000 0.000 0.343 173 M C 0.897 177.226 176.300 0.047 0.000 1.165 173 M CA -0.664 54.716 55.300 0.133 0.000 1.046 173 M CB 1.662 34.301 32.600 0.065 0.000 1.648 173 M HN 0.878 nan 8.290 nan 0.000 0.452 174 G N 2.169 110.972 108.800 0.006 0.000 2.531 174 G HA2 0.345 4.305 3.960 0.000 0.000 0.253 174 G HA3 0.345 4.305 3.960 0.000 0.000 0.253 174 G C -0.202 174.684 174.900 -0.023 0.000 1.439 174 G CA -0.511 44.586 45.100 -0.005 0.000 1.056 174 G HN 0.505 nan 8.290 nan 0.000 0.555 175 K N 0.667 121.058 120.400 -0.015 0.000 2.298 175 K HA 0.229 4.549 4.320 0.000 0.000 0.280 175 K C 0.332 176.930 176.600 -0.002 0.000 1.032 175 K CA -0.419 55.853 56.287 -0.025 0.000 0.958 175 K CB 1.015 33.510 32.500 -0.009 0.000 0.978 175 K HN 0.180 nan 8.250 nan 0.000 0.472 176 M N 3.173 122.732 119.600 -0.069 0.000 2.246 176 M HA -0.040 4.441 4.480 0.000 0.000 0.350 176 M C 1.005 177.384 176.300 0.132 0.000 1.406 176 M CA 0.430 55.684 55.300 -0.076 0.000 1.089 176 M CB -0.391 31.911 32.600 -0.496 0.000 1.782 176 M HN 0.640 nan 8.290 nan 0.000 0.457 177 Y N 1.953 122.342 120.300 0.149 0.000 2.559 177 Y HA 0.288 4.838 4.550 0.000 0.000 0.279 177 Y C 0.446 176.541 175.900 0.325 0.000 1.117 177 Y CA 0.476 58.688 58.100 0.187 0.000 1.263 177 Y CB 0.922 39.419 38.460 0.061 0.000 1.230 177 Y HN 0.738 nan 8.280 nan 0.000 0.528 178 E N -0.208 120.292 120.200 0.499 0.000 2.396 178 E HA 0.460 4.810 4.350 0.000 0.000 0.280 178 E C -2.305 174.567 176.600 0.452 0.000 1.065 178 E CA -0.722 55.911 56.400 0.389 0.000 0.831 178 E CB 1.958 31.818 29.700 0.266 0.000 1.272 178 E HN -0.106 nan 8.360 nan 0.000 0.443 179 V N 1.619 121.778 119.914 0.409 0.000 2.733 179 V HA 0.949 5.069 4.120 0.000 0.000 0.306 179 V C -1.785 174.464 176.094 0.259 0.000 1.084 179 V CA 0.408 62.952 62.300 0.407 0.000 0.905 179 V CB 1.386 33.523 31.823 0.523 0.000 1.010 179 V HN 0.889 nan 8.190 nan 0.000 0.424 180 A N 6.300 129.259 122.820 0.232 0.000 2.577 180 A HA 0.645 4.965 4.320 0.000 0.000 0.297 180 A C -1.623 176.082 177.584 0.201 0.000 1.060 180 A CA -0.543 51.626 52.037 0.220 0.000 0.697 180 A CB 1.650 20.778 19.000 0.213 0.000 1.281 180 A HN 1.096 nan 8.150 nan 0.000 0.402 181 L N 2.243 123.587 121.223 0.203 0.000 2.418 181 L HA 0.493 4.833 4.340 0.000 0.000 0.274 181 L C -0.453 176.569 176.870 0.253 0.000 1.135 181 L CA 1.192 56.126 54.840 0.156 0.000 0.870 181 L CB 0.136 42.278 42.059 0.137 0.000 1.154 181 L HN 0.815 nan 8.230 nan 0.000 0.462 182 T N 4.305 118.966 114.554 0.178 0.000 2.893 182 T HA 0.548 4.898 4.350 0.000 0.000 0.291 182 T C -0.633 174.183 174.700 0.193 0.000 1.028 182 T CA -0.426 61.783 62.100 0.182 0.000 0.995 182 T CB 2.350 71.232 68.868 0.023 0.000 1.051 182 T HN 0.320 nan 8.240 nan 0.000 0.470 183 V N 2.566 122.639 119.914 0.266 0.000 2.407 183 V HA 0.514 4.634 4.120 0.000 0.000 0.291 183 V C -0.167 175.999 176.094 0.120 0.000 1.018 183 V CA -0.690 61.764 62.300 0.257 0.000 0.842 183 V CB 1.505 33.563 31.823 0.391 0.000 0.996 183 V HN 0.890 nan 8.190 nan 0.000 0.426 184 E N 3.195 123.422 120.200 0.044 0.000 2.212 184 E HA 0.746 5.096 4.350 0.000 0.000 0.268 184 E C -0.261 176.150 176.600 -0.315 0.000 0.902 184 E CA -0.560 55.770 56.400 -0.116 0.000 0.779 184 E CB 2.123 31.868 29.700 0.075 0.000 1.172 184 E HN 0.788 nan 8.360 nan 0.000 0.409 185 G N 2.496 110.999 108.800 -0.494 0.000 2.542 185 G HA2 0.444 4.404 3.960 0.000 0.000 0.311 185 G HA3 0.444 4.404 3.960 0.000 0.000 0.311 185 G C -2.085 172.736 174.900 -0.131 0.000 1.298 185 G CA -0.443 44.346 45.100 -0.518 0.000 0.973 185 G HN 0.426 nan 8.290 nan 0.000 0.487 186 Y N 1.127 121.353 120.300 -0.124 0.000 2.331 186 Y HA 0.347 4.897 4.550 0.000 0.000 0.326 186 Y C 0.532 176.437 175.900 0.009 0.000 1.020 186 Y CA -0.576 57.487 58.100 -0.062 0.000 1.136 186 Y CB 1.404 39.814 38.460 -0.084 0.000 1.157 186 Y HN 0.785 nan 8.280 nan 0.000 0.444 187 Q N 3.217 122.734 119.800 -0.472 0.000 2.443 187 Q HA -0.206 4.135 4.340 0.000 0.000 0.337 187 Q C -0.557 175.405 176.000 -0.063 0.000 1.401 187 Q CA 1.368 56.974 55.803 -0.329 0.000 0.943 187 Q CB -1.269 27.171 28.738 -0.497 0.000 1.177 187 Q HN 0.743 nan 8.270 nan 0.000 0.394 188 S N -2.533 113.218 115.700 0.084 0.000 2.703 188 S HA 0.806 5.276 4.470 0.000 0.000 0.273 188 S C -0.803 173.956 174.600 0.264 0.000 1.178 188 S CA -0.624 57.687 58.200 0.185 0.000 0.838 188 S CB 2.446 65.824 63.200 0.298 0.000 1.178 188 S HN 0.112 nan 8.310 nan 0.000 0.494 189 S N -1.119 114.607 115.700 0.043 0.000 2.595 189 S HA 1.029 5.499 4.470 0.000 0.000 0.281 189 S C -0.008 174.086 174.600 -0.842 0.000 1.117 189 S CA -0.212 57.756 58.200 -0.387 0.000 0.873 189 S CB 1.437 64.492 63.200 -0.242 0.000 1.108 189 S HN 1.764 nan 8.310 nan 0.000 0.477 190 G N 0.693 108.539 108.800 -1.589 0.000 2.323 190 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 190 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 190 G C -1.410 172.573 174.900 -1.528 0.000 1.278 190 G CA 0.005 44.212 45.100 -1.489 0.000 0.860 190 G HN 1.387 nan 8.290 nan 0.000 0.504 191 S N -1.595 113.569 115.700 -0.894 0.000 2.596 191 S HA 1.009 5.480 4.470 0.000 0.000 0.270 191 S C -0.619 174.012 174.600 0.051 0.000 1.155 191 S CA 0.259 58.276 58.200 -0.306 0.000 0.827 191 S CB 1.661 64.745 63.200 -0.193 0.000 1.130 191 S HN 2.621 nan 8.310 nan 0.000 0.467 192 A N 1.018 123.948 122.820 0.183 0.000 2.589 192 A HA 0.789 5.109 4.320 0.000 0.000 0.296 192 A C -1.585 176.048 177.584 0.082 0.000 1.062 192 A CA -0.673 51.510 52.037 0.242 0.000 0.686 192 A CB 1.553 20.831 19.000 0.463 0.000 1.282 192 A HN 0.949 nan 8.150 nan 0.000 0.404 193 N N 1.262 119.994 118.700 0.054 0.000 2.531 193 N HA 0.430 5.170 4.740 0.000 0.000 0.268 193 N C -1.553 173.894 175.510 -0.105 0.000 1.023 193 N CA -0.262 52.778 53.050 -0.017 0.000 0.896 193 N CB 1.582 40.108 38.487 0.066 0.000 1.233 193 N HN 0.354 nan 8.380 nan 0.000 0.512 194 V N 5.913 125.600 119.914 -0.378 0.000 2.338 194 V HA 0.075 4.195 4.120 0.000 0.000 0.255 194 V C 0.422 176.303 176.094 -0.356 0.000 1.082 194 V CA -0.277 61.711 62.300 -0.521 0.000 0.951 194 V CB -0.936 30.319 31.823 -0.946 0.000 1.102 194 V HN 0.687 nan 8.190 nan 0.000 0.489 195 Y N 2.371 122.595 120.300 -0.126 0.000 2.466 195 Y HA 0.496 5.046 4.550 0.000 0.000 0.272 195 Y C 0.881 176.751 175.900 -0.050 0.000 1.169 195 Y CA -0.300 57.756 58.100 -0.074 0.000 1.285 195 Y CB 0.257 38.703 38.460 -0.023 0.000 1.078 195 Y HN 0.479 nan 8.280 nan 0.000 0.523 196 S N 1.182 116.724 115.700 -0.262 0.000 2.603 196 S HA 0.549 5.019 4.470 0.000 0.000 0.274 196 S C -1.947 172.588 174.600 -0.109 0.000 1.168 196 S CA -0.713 57.430 58.200 -0.096 0.000 0.963 196 S CB 0.972 64.174 63.200 0.002 0.000 1.078 196 S HN 0.424 nan 8.310 nan 0.000 0.477 197 N N 2.528 121.196 118.700 -0.053 0.000 3.049 197 N HA 0.297 5.037 4.740 0.000 0.000 0.241 197 N C -1.922 173.591 175.510 0.005 0.000 1.323 197 N CA -0.113 52.933 53.050 -0.007 0.000 0.824 197 N CB 1.512 39.966 38.487 -0.056 0.000 1.557 197 N HN 0.443 nan 8.380 nan 0.000 0.612 198 T N 2.910 117.540 114.554 0.127 0.000 2.809 198 T HA 0.438 4.789 4.350 0.000 0.000 0.284 198 T C -0.831 174.018 174.700 0.249 0.000 0.992 198 T CA -0.415 61.817 62.100 0.220 0.000 0.957 198 T CB 0.999 69.969 68.868 0.169 0.000 0.942 198 T HN 0.401 nan 8.240 nan 0.000 0.439 199 L N 4.274 125.701 121.223 0.339 0.000 2.282 199 L HA 0.619 4.959 4.340 0.000 0.000 0.288 199 L C -0.286 176.666 176.870 0.138 0.000 1.033 199 L CA -0.249 54.722 54.840 0.218 0.000 0.807 199 L CB 0.573 42.752 42.059 0.200 0.000 1.209 199 L HN 0.501 nan 8.230 nan 0.000 0.423 200 R N 5.715 126.279 120.500 0.108 0.000 2.445 200 R HA 0.631 4.971 4.340 0.000 0.000 0.308 200 R C -1.121 175.222 176.300 0.073 0.000 0.961 200 R CA -0.581 55.566 56.100 0.079 0.000 0.862 200 R CB 1.611 31.953 30.300 0.070 0.000 1.144 200 R HN 0.648 nan 8.270 nan 0.000 0.447 201 I N 3.447 124.058 120.570 0.067 0.000 2.355 201 I HA 0.155 4.326 4.170 0.000 0.000 0.288 201 I C -0.144 176.006 176.117 0.056 0.000 0.999 201 I CA -0.635 60.712 61.300 0.078 0.000 1.163 201 I CB 1.510 39.575 38.000 0.109 0.000 1.316 201 I HN 0.668 nan 8.210 nan 0.000 0.454 202 N N 5.165 123.893 118.700 0.047 0.000 2.735 202 N HA -0.203 4.537 4.740 0.000 0.000 0.248 202 N C 0.987 176.515 175.510 0.030 0.000 1.083 202 N CA 1.260 54.331 53.050 0.034 0.000 0.703 202 N CB -0.908 37.598 38.487 0.032 0.000 1.005 202 N HN 1.179 nan 8.380 nan 0.000 0.550 203 G N -1.192 107.628 108.800 0.033 0.000 2.212 203 G HA2 -0.349 3.611 3.960 0.000 0.000 0.266 203 G HA3 -0.349 3.611 3.960 0.000 0.000 0.266 203 G C -0.033 174.889 174.900 0.038 0.000 0.978 203 G CA 0.447 45.567 45.100 0.033 0.000 0.632 203 G HN 0.511 nan 8.290 nan 0.000 0.537 204 N N 2.193 120.917 118.700 0.038 0.000 2.422 204 N HA 0.464 5.204 4.740 0.000 0.000 0.266 204 N C -2.692 172.844 175.510 0.043 0.000 1.007 204 N CA -1.234 51.838 53.050 0.037 0.000 0.941 204 N CB 1.698 40.202 38.487 0.029 0.000 1.115 204 N HN 0.163 nan 8.380 nan 0.000 0.492 205 P HA 0.068 nan 4.420 nan 0.000 0.271 205 P C 0.238 177.557 177.300 0.031 0.000 1.218 205 P CA -0.579 62.563 63.100 0.070 0.000 0.780 205 P CB 0.711 32.469 31.700 0.096 0.000 0.901 206 L N 2.440 123.656 121.223 -0.012 0.000 2.485 206 L HA 0.175 4.515 4.340 0.000 0.000 0.275 206 L C 0.768 177.595 176.870 -0.072 0.000 1.207 206 L CA 1.420 56.165 54.840 -0.159 0.000 0.855 206 L CB -0.247 41.495 42.059 -0.529 0.000 1.114 206 L HN 0.628 nan 8.230 nan 0.000 0.485 207 S N 0.000 115.658 115.700 -0.070 0.000 2.498 207 S HA 0.000 4.470 4.470 0.000 0.000 0.327 207 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 207 S CB 0.000 63.207 63.200 0.012 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517