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 3lp9_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKPGYINAAF RSSKNNEAYF FINDKYVLLD YAPGSSRDKV LYGPTPVRDG DATA SEQUENCE FKSLNQTIFG SYGIDCSFDT ENNEAFIFYE NFCALIDYAP HSKKDKIILG DATA SEQUENCE PKKIADVFPF FEGTVFESGI DAAYRSTRGK EVYLFKGDQY ARIDYGSNSM DATA SEQUENCE VNKEIKSISS GYPCFRNTIF ESGADAAFAS HKTNEVYFFK DDHYARVKVT DATA SEQUENCE P??KL?IMDG VREIVDYWPS LKDIVPL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.783 174.700 0.138 0.000 1.109 1 T CA 0.000 62.172 62.100 0.120 0.000 1.349 1 T CB 0.000 68.971 68.868 0.172 0.000 0.612 2 K N 1.602 122.111 120.400 0.182 0.000 2.090 2 K HA 0.563 4.883 4.320 -0.000 0.000 0.250 2 K C -2.517 174.235 176.600 0.253 0.000 1.004 2 K CA -2.144 54.272 56.287 0.216 0.000 0.919 2 K CB 0.391 33.053 32.500 0.269 0.000 1.045 2 K HN 0.248 nan 8.250 nan 0.000 0.471 3 P HA -0.073 nan 4.420 nan 0.000 0.265 3 P C 0.399 177.721 177.300 0.036 0.000 1.187 3 P CA 1.017 64.184 63.100 0.112 0.000 0.766 3 P CB 0.454 32.201 31.700 0.079 0.000 0.820 4 G N 0.621 109.408 108.800 -0.022 0.000 2.253 4 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 4 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 4 G C -0.205 174.506 174.900 -0.314 0.000 0.998 4 G CA -0.307 44.673 45.100 -0.201 0.000 0.621 4 G HN 0.448 nan 8.290 nan 0.000 0.524 5 Y N 0.385 120.715 120.300 0.052 0.000 2.488 5 Y HA 0.672 5.222 4.550 -0.000 0.000 0.325 5 Y C 1.390 177.312 175.900 0.036 0.000 1.204 5 Y CA -1.194 56.928 58.100 0.036 0.000 1.229 5 Y CB 0.756 39.246 38.460 0.050 0.000 1.274 5 Y HN 0.121 nan 8.280 nan 0.000 0.493 6 I N 1.945 122.605 120.570 0.150 0.000 2.662 6 I HA -0.124 4.046 4.170 -0.000 0.000 0.285 6 I C 0.643 176.859 176.117 0.166 0.000 1.161 6 I CA 0.616 61.932 61.300 0.026 0.000 1.415 6 I CB 0.188 37.970 38.000 -0.364 0.000 1.385 6 I HN 0.640 nan 8.210 nan 0.000 0.552 7 N N 4.592 123.428 118.700 0.227 0.000 2.294 7 N HA 0.282 5.022 4.740 -0.000 0.000 0.186 7 N C -0.358 175.353 175.510 0.336 0.000 1.107 7 N CA 0.200 53.416 53.050 0.276 0.000 0.884 7 N CB 0.712 39.366 38.487 0.279 0.000 1.030 7 N HN 0.761 nan 8.380 nan 0.000 0.482 8 A N -0.720 122.342 122.820 0.403 0.000 2.612 8 A HA 0.852 5.172 4.320 -0.000 0.000 0.293 8 A C -1.684 176.232 177.584 0.552 0.000 1.075 8 A CA -0.177 52.169 52.037 0.516 0.000 0.680 8 A CB 1.058 20.395 19.000 0.561 0.000 1.279 8 A HN 0.221 nan 8.150 nan 0.000 0.411 9 A N 0.162 123.332 122.820 0.582 0.000 2.604 9 A HA 0.906 5.226 4.320 -0.000 0.000 0.295 9 A C -1.077 176.858 177.584 0.586 0.000 1.067 9 A CA -0.079 52.233 52.037 0.459 0.000 0.683 9 A CB 0.749 19.988 19.000 0.398 0.000 1.281 9 A HN 2.257 nan 8.150 nan 0.000 0.407 10 F N -0.351 119.778 119.950 0.299 0.000 2.654 10 F HA 0.785 5.312 4.527 -0.000 0.000 0.308 10 F C -0.513 175.383 175.800 0.159 0.000 1.108 10 F CA -0.955 57.228 58.000 0.305 0.000 0.957 10 F CB 1.426 40.593 39.000 0.279 0.000 1.309 10 F HN 0.715 nan 8.300 nan 0.000 0.446 11 R N 2.310 123.171 120.500 0.602 0.000 2.389 11 R HA 0.363 4.703 4.340 -0.000 0.000 0.295 11 R C -0.182 176.426 176.300 0.515 0.000 1.075 11 R CA -0.153 56.212 56.100 0.441 0.000 1.005 11 R CB 1.132 31.676 30.300 0.406 0.000 0.987 11 R HN 0.891 nan 8.270 nan 0.000 0.452 12 S N 1.144 117.094 115.700 0.417 0.000 2.592 12 S HA 0.013 4.483 4.470 -0.000 0.000 0.271 12 S C 1.352 176.305 174.600 0.588 0.000 1.326 12 S CA -0.203 58.324 58.200 0.545 0.000 1.024 12 S CB 1.136 64.558 63.200 0.371 0.000 0.921 12 S HN 0.742 nan 8.310 nan 0.000 0.527 13 S N 3.229 119.297 115.700 0.614 0.000 2.447 13 S HA 0.037 4.507 4.470 -0.000 0.000 0.233 13 S C 0.378 175.222 174.600 0.407 0.000 1.006 13 S CA 0.563 59.038 58.200 0.458 0.000 0.957 13 S CB -0.375 63.040 63.200 0.359 0.000 0.773 13 S HN 0.689 nan 8.310 nan 0.000 0.507 14 K N 3.216 123.828 120.400 0.352 0.000 2.349 14 K HA 0.133 4.453 4.320 -0.000 0.000 0.288 14 K C 0.064 176.746 176.600 0.136 0.000 1.058 14 K CA -0.294 56.119 56.287 0.209 0.000 0.953 14 K CB 0.232 32.780 32.500 0.079 0.000 0.997 14 K HN 0.306 nan 8.250 nan 0.000 0.477 15 N N 3.299 122.003 118.700 0.006 0.000 2.292 15 N HA -0.165 4.575 4.740 -0.000 0.000 0.258 15 N C -0.389 174.777 175.510 -0.574 0.000 1.261 15 N CA 0.690 53.540 53.050 -0.334 0.000 0.845 15 N CB 0.231 38.632 38.487 -0.144 0.000 1.064 15 N HN 0.576 nan 8.380 nan 0.000 0.471 16 N N 0.782 118.703 118.700 -1.297 0.000 2.800 16 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 16 N C -1.282 174.073 175.510 -0.259 0.000 1.078 16 N CA 1.011 53.650 53.050 -0.685 0.000 0.804 16 N CB -1.028 37.166 38.487 -0.488 0.000 1.135 16 N HN 0.715 nan 8.380 nan 0.000 0.565 17 E N -0.324 119.931 120.200 0.092 0.000 2.227 17 E HA 0.804 5.154 4.350 -0.000 0.000 0.268 17 E C -0.444 176.248 176.600 0.153 0.000 0.907 17 E CA -0.695 55.755 56.400 0.082 0.000 0.786 17 E CB 1.959 31.591 29.700 -0.113 0.000 1.191 17 E HN 0.257 nan 8.360 nan 0.000 0.411 18 A N 2.146 124.754 122.820 -0.353 0.000 2.549 18 A HA 0.550 4.870 4.320 -0.000 0.000 0.297 18 A C -1.902 175.062 177.584 -1.034 0.000 1.061 18 A CA -0.656 50.968 52.037 -0.689 0.000 0.690 18 A CB 0.741 19.055 19.000 -1.143 0.000 1.287 18 A HN 0.562 nan 8.150 nan 0.000 0.402 19 Y N 1.078 120.812 120.300 -0.944 0.000 2.320 19 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 19 Y C -0.540 174.893 175.900 -0.779 0.000 1.055 19 Y CA -0.184 57.330 58.100 -0.976 0.000 1.143 19 Y CB 1.214 38.903 38.460 -1.285 0.000 1.193 19 Y HN 0.488 nan 8.280 nan 0.000 0.477 20 F N 3.376 122.898 119.950 -0.713 0.000 2.482 20 F HA 0.450 4.977 4.527 0.000 0.000 0.331 20 F C -0.918 174.546 175.800 -0.560 0.000 1.115 20 F CA -2.193 55.492 58.000 -0.526 0.000 0.955 20 F CB 0.786 39.543 39.000 -0.405 0.000 1.136 20 F HN 0.267 nan 8.300 nan 0.000 0.452 21 F N 4.124 124.227 119.950 0.256 0.000 2.427 21 F HA 0.631 5.158 4.527 0.000 0.000 0.346 21 F C -0.019 175.896 175.800 0.193 0.000 1.120 21 F CA -0.773 57.374 58.000 0.244 0.000 1.033 21 F CB 1.197 40.338 39.000 0.235 0.000 1.126 21 F HN 0.143 nan 8.300 nan 0.000 0.462 22 I N 3.786 124.545 120.570 0.314 0.000 2.499 22 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 22 I C -0.124 176.117 176.117 0.207 0.000 1.048 22 I CA -0.824 60.598 61.300 0.203 0.000 1.062 22 I CB 1.587 39.645 38.000 0.098 0.000 1.238 22 I HN 0.621 nan 8.210 nan 0.000 0.426 23 N N 4.153 122.970 118.700 0.194 0.000 1.241 23 N HA -0.275 4.465 4.740 -0.000 0.000 0.135 23 N C 0.389 176.032 175.510 0.223 0.000 0.723 23 N CA 2.038 55.199 53.050 0.184 0.000 0.950 23 N CB -0.697 37.864 38.487 0.123 0.000 1.215 23 N HN 0.960 nan 8.380 nan 0.000 0.520 24 D N 1.669 122.180 120.400 0.186 0.000 2.525 24 D HA 0.121 4.761 4.640 -0.000 0.000 0.229 24 D C 0.001 176.436 176.300 0.225 0.000 1.202 24 D CA 0.123 54.237 54.000 0.190 0.000 0.828 24 D CB 0.175 41.045 40.800 0.116 0.000 1.008 24 D HN 0.414 nan 8.370 nan 0.000 0.493 25 K N 0.082 120.634 120.400 0.253 0.000 2.279 25 K HA 0.534 4.854 4.320 -0.000 0.000 0.238 25 K C -0.505 176.365 176.600 0.451 0.000 1.084 25 K CA -0.897 55.565 56.287 0.291 0.000 0.885 25 K CB 1.055 33.621 32.500 0.110 0.000 1.319 25 K HN 0.150 nan 8.250 nan 0.000 0.494 26 Y N -2.884 117.545 120.300 0.215 0.000 2.615 26 Y HA 0.694 5.244 4.550 -0.000 0.000 0.341 26 Y C -1.371 174.522 175.900 -0.011 0.000 1.089 26 Y CA -1.298 56.861 58.100 0.099 0.000 1.049 26 Y CB 1.425 40.000 38.460 0.192 0.000 1.296 26 Y HN 0.156 nan 8.280 nan 0.000 0.470 27 V N 3.184 123.060 119.914 -0.063 0.000 2.656 27 V HA 0.410 4.530 4.120 -0.000 0.000 0.307 27 V C -1.192 174.753 176.094 -0.249 0.000 1.051 27 V CA -0.717 61.448 62.300 -0.225 0.000 0.893 27 V CB 1.739 33.422 31.823 -0.233 0.000 0.999 27 V HN 0.777 nan 8.190 nan 0.000 0.426 28 L N 5.721 126.795 121.223 -0.249 0.000 2.257 28 L HA 0.656 4.996 4.340 -0.000 0.000 0.290 28 L C -0.787 175.767 176.870 -0.527 0.000 1.044 28 L CA 0.005 54.556 54.840 -0.482 0.000 0.810 28 L CB 1.001 42.853 42.059 -0.344 0.000 1.193 28 L HN 0.652 nan 8.230 nan 0.000 0.425 29 L N 4.661 125.443 121.223 -0.735 0.000 2.329 29 L HA 0.507 4.847 4.340 -0.000 0.000 0.279 29 L C -0.725 175.872 176.870 -0.454 0.000 1.014 29 L CA -0.239 54.206 54.840 -0.658 0.000 0.814 29 L CB 1.581 43.030 42.059 -1.017 0.000 1.257 29 L HN 0.646 nan 8.230 nan 0.000 0.424 30 D N 2.792 122.992 120.400 -0.334 0.000 2.468 30 D HA 0.061 4.701 4.640 -0.000 0.000 0.218 30 D C 0.094 176.239 176.300 -0.258 0.000 1.155 30 D CA -0.212 53.639 54.000 -0.247 0.000 0.924 30 D CB 0.312 40.988 40.800 -0.206 0.000 1.029 30 D HN 0.480 nan 8.370 nan 0.000 0.515 31 Y N 2.474 122.561 120.300 -0.355 0.000 2.462 31 Y HA 0.440 4.990 4.550 0.000 0.000 0.293 31 Y C 1.151 177.088 175.900 0.061 0.000 1.195 31 Y CA -0.598 57.254 58.100 -0.415 0.000 1.276 31 Y CB -0.976 37.179 38.460 -0.510 0.000 1.082 31 Y HN 0.358 nan 8.280 nan 0.000 0.514 32 A N 1.780 124.432 122.820 -0.279 0.000 1.949 32 A HA -0.206 4.114 4.320 -0.000 0.000 0.255 32 A C -2.220 175.345 177.584 -0.032 0.000 1.286 32 A CA 0.213 52.146 52.037 -0.173 0.000 0.755 32 A CB -1.544 17.414 19.000 -0.069 0.000 1.161 32 A HN 0.529 nan 8.150 nan 0.000 0.308 33 P HA 0.365 nan 4.420 nan 0.000 0.271 33 P C 1.009 178.404 177.300 0.158 0.000 1.220 33 P CA 1.368 64.604 63.100 0.227 0.000 0.768 33 P CB 0.932 32.854 31.700 0.370 0.000 0.848 34 G N 1.715 110.632 108.800 0.195 0.000 2.159 34 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.256 34 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.256 34 G C 0.132 175.081 174.900 0.081 0.000 0.977 34 G CA 0.380 45.559 45.100 0.131 0.000 0.652 34 G HN 0.973 nan 8.290 nan 0.000 0.531 35 S N -2.002 113.737 115.700 0.065 0.000 2.819 35 S HA 0.792 5.262 4.470 -0.000 0.000 0.299 35 S C 0.665 175.272 174.600 0.013 0.000 1.192 35 S CA 0.775 58.993 58.200 0.031 0.000 0.847 35 S CB 1.259 64.466 63.200 0.011 0.000 1.224 35 S HN 1.513 nan 8.310 nan 0.000 0.537 36 S N -1.565 114.135 115.700 0.001 0.000 2.650 36 S HA 0.328 4.798 4.470 -0.000 0.000 0.240 36 S C 1.066 175.663 174.600 -0.005 0.000 1.007 36 S CA 0.234 58.428 58.200 -0.012 0.000 0.984 36 S CB -0.173 63.023 63.200 -0.007 0.000 0.910 36 S HN 1.204 nan 8.310 nan 0.000 0.509 37 R N 2.526 123.019 120.500 -0.011 0.000 3.732 37 R HA 0.235 4.575 4.340 -0.000 0.000 0.258 37 R C 0.087 176.366 176.300 -0.036 0.000 1.661 37 R CA 0.192 56.278 56.100 -0.023 0.000 1.424 37 R CB -1.759 28.521 30.300 -0.032 0.000 1.308 37 R HN 0.818 nan 8.270 nan 0.000 0.634 38 D N 0.711 121.107 120.400 -0.007 0.000 2.414 38 D HA 0.113 4.753 4.640 -0.000 0.000 0.242 38 D C -0.165 176.091 176.300 -0.074 0.000 1.129 38 D CA 0.197 54.177 54.000 -0.033 0.000 0.885 38 D CB 0.982 41.837 40.800 0.091 0.000 1.198 38 D HN 0.578 nan 8.370 nan 0.000 0.437 39 K N -0.494 119.823 120.400 -0.139 0.000 2.557 39 K HA 0.378 4.698 4.320 -0.000 0.000 0.261 39 K C -1.487 174.999 176.600 -0.190 0.000 0.932 39 K CA -1.078 55.129 56.287 -0.133 0.000 0.829 39 K CB 1.367 33.805 32.500 -0.103 0.000 1.358 39 K HN 0.168 nan 8.250 nan 0.000 0.430 40 V N 4.451 124.258 119.914 -0.179 0.000 2.439 40 V HA 0.058 4.178 4.120 -0.000 0.000 0.271 40 V C 1.368 177.362 176.094 -0.166 0.000 1.040 40 V CA -0.266 61.909 62.300 -0.209 0.000 1.002 40 V CB 0.418 32.127 31.823 -0.190 0.000 1.000 40 V HN 0.737 nan 8.190 nan 0.000 0.477 41 L N 4.448 125.566 121.223 -0.175 0.000 2.162 41 L HA 0.201 4.541 4.340 -0.000 0.000 0.205 41 L C 0.281 177.147 176.870 -0.006 0.000 1.086 41 L CA 1.061 55.836 54.840 -0.108 0.000 0.778 41 L CB -0.010 41.962 42.059 -0.146 0.000 0.928 41 L HN 0.607 nan 8.230 nan 0.000 0.446 42 Y N -0.521 119.645 120.300 -0.224 0.000 2.552 42 Y HA 0.550 5.100 4.550 -0.000 0.000 0.337 42 Y C 0.054 175.774 175.900 -0.300 0.000 1.094 42 Y CA -0.268 57.698 58.100 -0.223 0.000 1.028 42 Y CB 1.645 39.995 38.460 -0.183 0.000 1.321 42 Y HN 0.098 nan 8.280 nan 0.000 0.456 43 G N 3.436 111.849 108.800 -0.644 0.000 2.592 43 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.684 43 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.684 43 G C -3.113 171.567 174.900 -0.367 0.000 1.291 43 G CA -1.127 43.637 45.100 -0.560 0.000 0.891 43 G HN 0.543 nan 8.290 nan 0.000 0.544 44 P HA 0.496 nan 4.420 nan 0.000 0.268 44 P C -0.003 177.102 177.300 -0.324 0.000 1.204 44 P CA 0.664 63.601 63.100 -0.271 0.000 0.768 44 P CB 1.413 33.016 31.700 -0.161 0.000 0.842 45 T N 2.019 116.354 114.554 -0.365 0.000 2.932 45 T HA 0.472 4.822 4.350 -0.000 0.000 0.318 45 T C -3.096 171.554 174.700 -0.084 0.000 1.265 45 T CA -2.446 59.486 62.100 -0.281 0.000 1.036 45 T CB 1.042 69.639 68.868 -0.451 0.000 1.209 45 T HN -0.054 nan 8.240 nan 0.000 0.484 46 P HA 0.051 nan 4.420 nan 0.000 0.263 46 P C 1.234 178.752 177.300 0.364 0.000 1.175 46 P CA -0.110 63.092 63.100 0.170 0.000 0.761 46 P CB 0.412 32.173 31.700 0.102 0.000 0.794 47 V N 4.410 124.603 119.914 0.465 0.000 2.469 47 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 47 V C 2.301 178.643 176.094 0.413 0.000 1.064 47 V CA 2.240 64.888 62.300 0.581 0.000 1.066 47 V CB -1.242 30.820 31.823 0.399 0.000 0.667 47 V HN 0.661 nan 8.190 nan 0.000 0.461 48 R N 0.044 120.694 120.500 0.250 0.000 2.193 48 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 48 R C 1.389 177.786 176.300 0.162 0.000 1.055 48 R CA 1.578 57.776 56.100 0.164 0.000 0.995 48 R CB -0.374 29.973 30.300 0.078 0.000 0.893 48 R HN 0.410 nan 8.270 nan 0.000 0.459 49 D N 0.645 121.156 120.400 0.184 0.000 2.259 49 D HA 0.033 4.673 4.640 -0.000 0.000 0.216 49 D C 1.970 178.383 176.300 0.188 0.000 0.961 49 D CA 1.366 55.454 54.000 0.147 0.000 0.878 49 D CB -0.238 40.625 40.800 0.106 0.000 1.009 49 D HN 0.408 nan 8.370 nan 0.000 0.490 50 G N 0.009 108.998 108.800 0.315 0.000 2.394 50 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 50 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 50 G C 0.300 175.109 174.900 -0.152 0.000 1.165 50 G CA 0.198 45.468 45.100 0.283 0.000 0.784 50 G HN 0.146 nan 8.290 nan 0.000 0.535 51 F N 0.634 120.685 119.950 0.168 0.000 2.371 51 F HA 0.462 4.989 4.527 0.000 0.000 0.343 51 F C 1.186 177.015 175.800 0.048 0.000 1.150 51 F CA -0.767 57.261 58.000 0.046 0.000 1.220 51 F CB 1.604 40.584 39.000 -0.034 0.000 1.475 51 F HN -0.102 nan 8.300 nan 0.000 0.521 52 K N 0.298 120.787 120.400 0.147 0.000 2.218 52 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 52 K C 2.260 178.916 176.600 0.092 0.000 1.046 52 K CA 1.569 57.919 56.287 0.106 0.000 0.933 52 K CB 0.005 32.543 32.500 0.063 0.000 0.728 52 K HN 0.556 nan 8.250 nan 0.000 0.454 53 S N 0.195 115.952 115.700 0.095 0.000 2.469 53 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 53 S C 1.572 176.212 174.600 0.066 0.000 0.998 53 S CA 0.893 59.130 58.200 0.062 0.000 0.957 53 S CB -0.050 63.175 63.200 0.041 0.000 0.764 53 S HN 0.099 nan 8.310 nan 0.000 0.514 54 L N 1.779 123.063 121.223 0.102 0.000 2.513 54 L HA 0.345 4.685 4.340 -0.000 0.000 0.222 54 L C 2.040 178.971 176.870 0.101 0.000 1.096 54 L CA 0.608 55.516 54.840 0.113 0.000 0.857 54 L CB -1.335 40.786 42.059 0.104 0.000 1.026 54 L HN 0.405 nan 8.230 nan 0.000 0.469 55 N N 1.073 119.826 118.700 0.088 0.000 2.058 55 N HA -0.276 4.464 4.740 -0.000 0.000 0.200 55 N C 0.909 176.424 175.510 0.009 0.000 1.033 55 N CA 1.819 54.901 53.050 0.055 0.000 0.880 55 N CB -0.096 38.422 38.487 0.052 0.000 1.069 55 N HN 0.425 nan 8.380 nan 0.000 0.461 56 Q N 0.232 120.034 119.800 0.002 0.000 3.207 56 Q HA 0.179 4.519 4.340 -0.000 0.000 0.335 56 Q C -0.619 175.359 176.000 -0.037 0.000 1.374 56 Q CA -0.109 55.678 55.803 -0.027 0.000 1.023 56 Q CB 0.157 28.881 28.738 -0.023 0.000 1.576 56 Q HN 0.515 nan 8.270 nan 0.000 0.515 57 T N -3.943 110.583 114.554 -0.048 0.000 2.812 57 T HA 0.385 4.735 4.350 -0.000 0.000 0.294 57 T C 1.133 175.723 174.700 -0.184 0.000 1.159 57 T CA -0.895 61.154 62.100 -0.085 0.000 1.008 57 T CB 0.597 69.480 68.868 0.025 0.000 1.289 57 T HN 0.292 nan 8.240 nan 0.000 0.514 58 I N -1.153 119.211 120.570 -0.344 0.000 2.248 58 I HA -0.047 4.123 4.170 -0.000 0.000 0.248 58 I C 1.880 177.727 176.117 -0.449 0.000 1.107 58 I CA 1.540 62.588 61.300 -0.420 0.000 1.373 58 I CB -0.860 36.825 38.000 -0.526 0.000 1.055 58 I HN 0.470 nan 8.210 nan 0.000 0.418 59 F N 2.335 122.212 119.950 -0.123 0.000 2.216 59 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 59 F C 2.672 178.406 175.800 -0.110 0.000 1.085 59 F CA 1.327 59.257 58.000 -0.117 0.000 1.326 59 F CB -1.278 37.660 39.000 -0.103 0.000 1.027 59 F HN 0.135 nan 8.300 nan 0.000 0.497 60 G N -1.277 107.561 108.800 0.064 0.000 2.453 60 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.215 60 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.215 60 G C 1.754 176.595 174.900 -0.098 0.000 1.147 60 G CA 0.728 45.843 45.100 0.026 0.000 0.802 60 G HN 0.325 nan 8.290 nan 0.000 0.535 61 S N -0.177 115.371 115.700 -0.254 0.000 2.371 61 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 61 S C 1.625 175.820 174.600 -0.675 0.000 1.029 61 S CA 0.841 58.721 58.200 -0.534 0.000 0.978 61 S CB -0.241 62.486 63.200 -0.788 0.000 0.833 61 S HN 0.458 nan 8.310 nan 0.000 0.466 62 Y N 0.704 120.827 120.300 -0.296 0.000 2.453 62 Y HA 0.433 4.983 4.550 0.000 0.000 0.247 62 Y C 1.397 177.189 175.900 -0.179 0.000 1.124 62 Y CA -0.064 57.821 58.100 -0.359 0.000 1.243 62 Y CB 0.155 38.048 38.460 -0.944 0.000 1.213 62 Y HN 0.356 nan 8.280 nan 0.000 0.523 63 G N 1.121 109.940 108.800 0.033 0.000 2.615 63 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 63 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 63 G C -0.909 174.133 174.900 0.237 0.000 1.339 63 G CA -0.514 44.690 45.100 0.172 0.000 0.884 63 G HN 0.061 nan 8.290 nan 0.000 0.559 64 I N 1.108 121.821 120.570 0.237 0.000 2.466 64 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 64 I C 0.177 176.470 176.117 0.293 0.000 1.026 64 I CA -0.340 61.077 61.300 0.194 0.000 1.078 64 I CB 2.103 39.860 38.000 -0.406 0.000 1.249 64 I HN 0.746 nan 8.210 nan 0.000 0.429 65 D N 3.001 123.634 120.400 0.390 0.000 2.407 65 D HA 0.134 4.774 4.640 -0.000 0.000 0.208 65 D C 0.046 176.536 176.300 0.317 0.000 1.083 65 D CA 0.033 54.238 54.000 0.342 0.000 0.844 65 D CB 0.635 41.614 40.800 0.298 0.000 0.967 65 D HN 0.353 nan 8.370 nan 0.000 0.506 66 C N 0.053 119.569 119.300 0.360 0.000 3.285 66 C HA 0.812 5.272 4.460 -0.000 0.000 0.325 66 C C -1.537 173.752 174.990 0.499 0.000 1.304 66 C CA 0.286 59.520 59.018 0.360 0.000 1.319 66 C CB 0.836 28.664 27.740 0.147 0.000 1.640 66 C HN 0.500 nan 8.230 nan 0.000 0.477 67 S N 1.493 117.506 115.700 0.523 0.000 2.655 67 S HA 0.906 5.376 4.470 -0.000 0.000 0.266 67 S C -1.177 173.772 174.600 0.581 0.000 1.149 67 S CA -0.328 58.154 58.200 0.471 0.000 0.818 67 S CB 1.145 64.589 63.200 0.406 0.000 1.130 67 S HN 2.222 nan 8.310 nan 0.000 0.476 68 F N -0.998 119.174 119.950 0.370 0.000 2.662 68 F HA 0.445 4.972 4.527 -0.000 0.000 0.319 68 F C -1.080 174.797 175.800 0.128 0.000 1.079 68 F CA -1.039 57.168 58.000 0.344 0.000 1.062 68 F CB 0.257 39.473 39.000 0.360 0.000 1.299 68 F HN 0.735 nan 8.300 nan 0.000 0.487 69 D N 1.752 122.332 120.400 0.300 0.000 2.423 69 D HA 0.251 4.891 4.640 -0.000 0.000 0.238 69 D C 0.369 176.869 176.300 0.334 0.000 1.142 69 D CA 0.487 54.574 54.000 0.144 0.000 0.884 69 D CB 2.131 43.130 40.800 0.330 0.000 1.199 69 D HN 0.785 nan 8.370 nan 0.000 0.438 70 T N -0.346 114.302 114.554 0.156 0.000 3.480 70 T HA 0.154 4.504 4.350 -0.000 0.000 0.229 70 T C 0.486 175.337 174.700 0.253 0.000 0.944 70 T CA -0.133 62.052 62.100 0.141 0.000 1.388 70 T CB 0.070 68.749 68.868 -0.314 0.000 1.180 70 T HN 0.768 nan 8.240 nan 0.000 0.414 71 E N 0.492 120.782 120.200 0.150 0.000 2.388 71 E HA 0.465 4.815 4.350 -0.000 0.000 0.280 71 E C -0.975 175.688 176.600 0.105 0.000 1.019 71 E CA -1.082 55.426 56.400 0.180 0.000 0.806 71 E CB 1.031 30.861 29.700 0.215 0.000 1.246 71 E HN 0.109 nan 8.360 nan 0.000 0.443 72 N N 0.974 119.745 118.700 0.118 0.000 1.192 72 N HA -0.197 4.543 4.740 -0.000 0.000 0.127 72 N C -0.270 175.260 175.510 0.034 0.000 0.811 72 N CA 1.417 54.510 53.050 0.071 0.000 0.897 72 N CB -1.153 37.347 38.487 0.022 0.000 1.110 72 N HN 0.775 nan 8.380 nan 0.000 0.573 73 N N 2.727 121.355 118.700 -0.121 0.000 2.380 73 N HA 0.188 4.928 4.740 -0.000 0.000 0.255 73 N C -0.661 174.523 175.510 -0.543 0.000 1.158 73 N CA 0.288 53.061 53.050 -0.461 0.000 0.878 73 N CB 0.231 38.402 38.487 -0.526 0.000 1.138 73 N HN 0.392 nan 8.380 nan 0.000 0.509 74 E N 0.274 120.361 120.200 -0.189 0.000 2.235 74 E HA 0.814 5.164 4.350 -0.000 0.000 0.265 74 E C -0.699 175.795 176.600 -0.177 0.000 0.940 74 E CA -1.038 55.242 56.400 -0.200 0.000 0.819 74 E CB 2.091 31.644 29.700 -0.246 0.000 1.206 74 E HN 0.139 nan 8.360 nan 0.000 0.409 75 A N 1.473 124.042 122.820 -0.418 0.000 2.594 75 A HA 0.514 4.834 4.320 -0.000 0.000 0.296 75 A C -1.835 175.301 177.584 -0.746 0.000 1.061 75 A CA -0.721 50.926 52.037 -0.649 0.000 0.689 75 A CB 0.675 18.944 19.000 -1.218 0.000 1.280 75 A HN 0.443 nan 8.150 nan 0.000 0.406 76 F N 1.621 121.099 119.950 -0.786 0.000 2.404 76 F HA 0.634 5.161 4.527 0.000 0.000 0.345 76 F C 0.673 176.079 175.800 -0.657 0.000 1.110 76 F CA -0.186 57.351 58.000 -0.772 0.000 1.130 76 F CB 1.401 39.862 39.000 -0.898 0.000 1.129 76 F HN 0.563 nan 8.300 nan 0.000 0.500 77 I N 0.373 120.649 120.570 -0.489 0.000 2.740 77 I HA 0.717 4.887 4.170 -0.000 0.000 0.303 77 I C -1.586 174.329 176.117 -0.338 0.000 1.044 77 I CA -0.849 60.219 61.300 -0.386 0.000 1.064 77 I CB 2.435 39.982 38.000 -0.754 0.000 1.249 77 I HN 0.331 nan 8.210 nan 0.000 0.433 78 F N 2.904 122.942 119.950 0.146 0.000 2.599 78 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 78 F C -1.140 174.996 175.800 0.561 0.000 1.076 78 F CA -0.784 57.455 58.000 0.399 0.000 0.937 78 F CB 2.286 41.461 39.000 0.291 0.000 1.282 78 F HN 0.491 nan 8.300 nan 0.000 0.460 79 Y N 2.396 123.067 120.300 0.619 0.000 2.307 79 Y HA 0.374 4.924 4.550 0.000 0.000 0.323 79 Y C 0.012 176.100 175.900 0.313 0.000 1.100 79 Y CA -0.992 57.342 58.100 0.390 0.000 1.140 79 Y CB 0.601 39.211 38.460 0.251 0.000 1.159 79 Y HN 0.891 nan 8.280 nan 0.000 0.436 80 E N 1.530 121.499 120.200 -0.385 0.000 3.213 80 E HA -0.392 3.958 4.350 -0.000 0.000 0.374 80 E C 0.237 176.829 176.600 -0.014 0.000 1.500 80 E CA 1.700 57.922 56.400 -0.298 0.000 1.497 80 E CB -0.809 28.574 29.700 -0.528 0.000 1.692 80 E HN 0.816 nan 8.360 nan 0.000 0.494 81 N N 1.715 120.400 118.700 -0.025 0.000 2.398 81 N HA 0.053 4.793 4.740 -0.000 0.000 0.188 81 N C 0.079 175.444 175.510 -0.242 0.000 1.122 81 N CA 0.616 53.581 53.050 -0.142 0.000 0.866 81 N CB 0.039 38.349 38.487 -0.295 0.000 0.970 81 N HN 0.062 nan 8.380 nan 0.000 0.462 82 F N 1.091 121.132 119.950 0.152 0.000 2.470 82 F HA 0.542 5.069 4.527 0.000 0.000 0.329 82 F C 0.820 176.791 175.800 0.286 0.000 1.072 82 F CA -0.961 57.138 58.000 0.165 0.000 0.989 82 F CB 1.482 40.515 39.000 0.055 0.000 1.193 82 F HN 0.120 nan 8.300 nan 0.000 0.481 83 C N 0.636 120.178 119.300 0.403 0.000 3.241 83 C HA 1.004 5.464 4.460 -0.000 0.000 0.312 83 C C -0.990 174.128 174.990 0.213 0.000 1.350 83 C CA -0.905 58.206 59.018 0.154 0.000 1.415 83 C CB 0.991 28.477 27.740 -0.423 0.000 1.770 83 C HN 1.227 nan 8.230 nan 0.000 0.466 84 A N 1.106 123.900 122.820 -0.043 0.000 2.549 84 A HA 0.780 5.100 4.320 -0.000 0.000 0.297 84 A C -1.627 175.722 177.584 -0.392 0.000 1.061 84 A CA -0.420 51.538 52.037 -0.131 0.000 0.690 84 A CB 1.419 20.336 19.000 -0.139 0.000 1.287 84 A HN 1.818 nan 8.150 nan 0.000 0.402 85 L N 3.339 124.258 121.223 -0.508 0.000 2.265 85 L HA 0.750 5.090 4.340 -0.000 0.000 0.289 85 L C -0.279 176.259 176.870 -0.552 0.000 1.033 85 L CA -0.304 54.011 54.840 -0.875 0.000 0.814 85 L CB 0.513 41.952 42.059 -1.034 0.000 1.203 85 L HN 0.662 nan 8.230 nan 0.000 0.423 86 I N 0.651 120.901 120.570 -0.533 0.000 2.910 86 I HA 0.586 4.756 4.170 -0.000 0.000 0.310 86 I C -1.024 174.916 176.117 -0.295 0.000 1.043 86 I CA -0.755 60.323 61.300 -0.369 0.000 1.053 86 I CB 2.124 39.898 38.000 -0.377 0.000 1.242 86 I HN 0.479 nan 8.210 nan 0.000 0.452 87 D N 3.115 123.388 120.400 -0.211 0.000 2.414 87 D HA 0.195 4.835 4.640 -0.000 0.000 0.232 87 D C -0.343 175.873 176.300 -0.141 0.000 1.070 87 D CA -0.412 53.456 54.000 -0.219 0.000 0.839 87 D CB 1.117 41.809 40.800 -0.181 0.000 1.079 87 D HN 0.671 nan 8.370 nan 0.000 0.521 88 Y N 2.464 122.722 120.300 -0.070 0.000 2.470 88 Y HA 0.467 5.017 4.550 -0.000 0.000 0.284 88 Y C 1.056 177.008 175.900 0.088 0.000 1.188 88 Y CA -0.513 57.619 58.100 0.052 0.000 1.269 88 Y CB -0.567 37.920 38.460 0.046 0.000 1.094 88 Y HN 0.400 nan 8.280 nan 0.000 0.518 89 A N 2.805 125.498 122.820 -0.213 0.000 1.751 89 A HA -0.207 4.113 4.320 -0.000 0.000 0.238 89 A C -1.209 176.376 177.584 0.002 0.000 1.198 89 A CA 0.480 52.452 52.037 -0.109 0.000 0.756 89 A CB -0.773 18.205 19.000 -0.037 0.000 1.160 89 A HN 0.570 nan 8.150 nan 0.000 0.291 90 P HA -0.136 nan 4.420 nan 0.000 0.226 90 P C 0.780 177.963 177.300 -0.195 0.000 1.153 90 P CA 1.818 64.935 63.100 0.028 0.000 0.777 90 P CB 0.031 31.771 31.700 0.067 0.000 0.794 91 H N -0.107 118.995 119.070 0.053 0.000 2.355 91 H HA 0.041 4.597 4.556 -0.000 0.000 0.312 91 H C 2.326 177.655 175.328 0.001 0.000 1.051 91 H CA 1.524 57.586 56.048 0.023 0.000 1.389 91 H CB -0.521 29.252 29.762 0.017 0.000 1.455 91 H HN 0.108 nan 8.280 nan 0.000 0.575 92 S N 0.776 116.549 115.700 0.123 0.000 2.515 92 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 92 S C 0.726 175.336 174.600 0.017 0.000 0.987 92 S CA 0.302 58.534 58.200 0.054 0.000 0.936 92 S CB -0.034 63.188 63.200 0.037 0.000 0.766 92 S HN 0.255 nan 8.310 nan 0.000 0.528 93 K N -0.002 120.400 120.400 0.003 0.000 3.130 93 K HA -0.173 4.147 4.320 -0.000 0.000 0.282 93 K C -0.213 176.376 176.600 -0.019 0.000 1.145 93 K CA 1.174 57.441 56.287 -0.034 0.000 0.831 93 K CB -2.194 30.267 32.500 -0.066 0.000 1.226 93 K HN 0.644 nan 8.250 nan 0.000 0.478 94 K N 2.614 123.014 120.400 -0.000 0.000 2.457 94 K HA 0.030 4.350 4.320 -0.000 0.000 0.226 94 K C -0.263 176.343 176.600 0.010 0.000 1.114 94 K CA -0.325 55.964 56.287 0.003 0.000 1.089 94 K CB 0.348 32.847 32.500 -0.001 0.000 1.739 94 K HN 0.177 nan 8.250 nan 0.000 0.473 95 D N 2.847 123.273 120.400 0.043 0.000 2.455 95 D HA -0.041 4.599 4.640 -0.000 0.000 0.241 95 D C -0.508 175.808 176.300 0.028 0.000 1.138 95 D CA 0.270 54.315 54.000 0.075 0.000 0.877 95 D CB 0.996 41.937 40.800 0.235 0.000 1.187 95 D HN 0.404 nan 8.370 nan 0.000 0.451 96 K N 0.895 121.285 120.400 -0.017 0.000 2.480 96 K HA 0.584 4.904 4.320 -0.000 0.000 0.258 96 K C -0.697 175.853 176.600 -0.082 0.000 0.990 96 K CA -1.038 55.226 56.287 -0.039 0.000 0.857 96 K CB 1.512 33.985 32.500 -0.045 0.000 1.384 96 K HN 0.340 nan 8.250 nan 0.000 0.446 97 I N 2.177 122.700 120.570 -0.079 0.000 2.440 97 I HA 0.165 4.335 4.170 -0.000 0.000 0.294 97 I C 0.693 176.739 176.117 -0.118 0.000 0.995 97 I CA -0.516 60.715 61.300 -0.114 0.000 1.306 97 I CB 1.070 39.031 38.000 -0.065 0.000 1.407 97 I HN 0.638 nan 8.210 nan 0.000 0.501 98 I N 5.498 125.969 120.570 -0.166 0.000 3.790 98 I HA 0.173 4.343 4.170 -0.000 0.000 0.305 98 I C -0.130 175.906 176.117 -0.135 0.000 1.253 98 I CA 0.540 61.748 61.300 -0.154 0.000 1.355 98 I CB 0.592 38.474 38.000 -0.197 0.000 1.137 98 I HN 0.312 nan 8.210 nan 0.000 0.435 99 L N 0.557 121.689 121.223 -0.153 0.000 2.455 99 L HA 0.549 4.889 4.340 -0.000 0.000 0.264 99 L C 0.110 176.947 176.870 -0.055 0.000 0.968 99 L CA 0.102 54.880 54.840 -0.104 0.000 0.827 99 L CB 1.124 43.094 42.059 -0.148 0.000 1.317 99 L HN 0.403 nan 8.230 nan 0.000 0.407 100 G N 5.191 113.990 108.800 -0.002 0.000 2.593 100 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.237 100 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.237 100 G C -2.716 172.229 174.900 0.075 0.000 1.312 100 G CA -0.739 44.395 45.100 0.057 0.000 0.896 100 G HN 0.423 nan 8.290 nan 0.000 0.574 101 P HA 0.381 nan 4.420 nan 0.000 0.264 101 P C -0.202 177.225 177.300 0.213 0.000 1.193 101 P CA 0.561 63.791 63.100 0.216 0.000 0.763 101 P CB 0.556 32.322 31.700 0.110 0.000 0.810 102 K N 2.291 122.840 120.400 0.248 0.000 2.435 102 K HA 0.333 4.653 4.320 -0.000 0.000 0.251 102 K C -0.275 176.433 176.600 0.180 0.000 0.954 102 K CA -1.046 55.362 56.287 0.202 0.000 0.820 102 K CB 2.318 34.860 32.500 0.070 0.000 1.292 102 K HN 0.250 nan 8.250 nan 0.000 0.436 103 K N 1.693 122.110 120.400 0.029 0.000 2.489 103 K HA 0.012 4.332 4.320 -0.000 0.000 0.278 103 K C 1.286 177.865 176.600 -0.036 0.000 1.000 103 K CA 0.134 56.297 56.287 -0.207 0.000 1.012 103 K CB 0.364 32.714 32.500 -0.249 0.000 0.903 103 K HN 0.466 nan 8.250 nan 0.000 0.485 104 I N 2.433 123.031 120.570 0.047 0.000 2.118 104 I HA -0.375 3.795 4.170 -0.000 0.000 0.241 104 I C 2.188 178.419 176.117 0.190 0.000 1.070 104 I CA 1.754 63.211 61.300 0.261 0.000 1.327 104 I CB -0.320 37.907 38.000 0.378 0.000 1.034 104 I HN 0.793 nan 8.210 nan 0.000 0.405 105 A N 0.239 123.111 122.820 0.086 0.000 2.076 105 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 105 A C 1.902 179.472 177.584 -0.025 0.000 1.160 105 A CA 2.451 54.513 52.037 0.042 0.000 0.653 105 A CB -0.711 18.297 19.000 0.012 0.000 0.801 105 A HN 0.643 nan 8.150 nan 0.000 0.455 106 D N -1.660 118.713 120.400 -0.044 0.000 2.324 106 D HA -0.005 4.635 4.640 -0.000 0.000 0.212 106 D C 1.505 177.727 176.300 -0.131 0.000 0.984 106 D CA 1.003 54.962 54.000 -0.067 0.000 0.885 106 D CB 0.042 40.816 40.800 -0.043 0.000 0.996 106 D HN 0.095 nan 8.370 nan 0.000 0.505 107 V N -0.321 119.467 119.914 -0.210 0.000 2.488 107 V HA 0.056 4.176 4.120 -0.000 0.000 0.246 107 V C 0.240 175.918 176.094 -0.694 0.000 1.046 107 V CA 0.862 62.885 62.300 -0.462 0.000 1.053 107 V CB -0.426 31.004 31.823 -0.654 0.000 0.679 107 V HN 0.137 nan 8.190 nan 0.000 0.458 108 F N 0.064 119.883 119.950 -0.218 0.000 2.371 108 F HA 0.410 4.937 4.527 -0.000 0.000 0.343 108 F C -1.688 173.676 175.800 -0.726 0.000 1.150 108 F CA -2.636 55.004 58.000 -0.601 0.000 1.220 108 F CB 0.474 38.992 39.000 -0.802 0.000 1.475 108 F HN 0.049 nan 8.300 nan 0.000 0.521 109 P HA -0.233 nan 4.420 nan 0.000 0.216 109 P C 1.738 178.931 177.300 -0.179 0.000 1.153 109 P CA 1.531 64.535 63.100 -0.160 0.000 0.858 109 P CB -0.175 31.499 31.700 -0.043 0.000 0.789 110 F N -4.055 115.873 119.950 -0.036 0.000 2.529 110 F HA -0.070 4.457 4.527 -0.000 0.000 0.297 110 F C 1.449 177.257 175.800 0.014 0.000 1.114 110 F CA 0.691 58.645 58.000 -0.077 0.000 1.467 110 F CB -1.500 37.379 39.000 -0.202 0.000 1.096 110 F HN -0.161 nan 8.300 nan 0.000 0.586 111 F N 1.132 120.897 119.950 -0.308 0.000 2.714 111 F HA 0.198 4.725 4.527 -0.000 0.000 0.294 111 F C 1.372 177.163 175.800 -0.016 0.000 1.120 111 F CA -1.002 56.928 58.000 -0.117 0.000 1.398 111 F CB -0.814 38.073 39.000 -0.188 0.000 1.120 111 F HN 0.078 nan 8.300 nan 0.000 0.589 112 E N 0.153 120.439 120.200 0.144 0.000 2.502 112 E HA 0.201 4.551 4.350 -0.000 0.000 0.261 112 E C 1.304 177.962 176.600 0.097 0.000 0.974 112 E CA 0.872 57.326 56.400 0.090 0.000 0.936 112 E CB 0.192 29.919 29.700 0.045 0.000 0.926 112 E HN 0.459 nan 8.360 nan 0.000 0.459 113 G N 3.209 112.047 108.800 0.065 0.000 2.258 113 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.274 113 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.274 113 G C 0.237 175.178 174.900 0.069 0.000 1.021 113 G CA 0.923 46.054 45.100 0.052 0.000 0.798 113 G HN 0.869 nan 8.290 nan 0.000 0.507 114 T N -4.446 110.166 114.554 0.096 0.000 2.910 114 T HA 0.664 5.014 4.350 -0.000 0.000 0.287 114 T C 1.660 176.367 174.700 0.012 0.000 1.050 114 T CA 0.471 62.636 62.100 0.107 0.000 1.011 114 T CB 1.633 70.659 68.868 0.262 0.000 1.195 114 T HN 1.293 nan 8.240 nan 0.000 0.540 115 V N -1.311 118.558 119.914 -0.075 0.000 2.867 115 V HA 0.064 4.184 4.120 -0.000 0.000 0.260 115 V C 1.790 177.639 176.094 -0.408 0.000 1.099 115 V CA 1.188 63.332 62.300 -0.260 0.000 1.122 115 V CB -1.616 29.983 31.823 -0.373 0.000 0.708 115 V HN 0.771 nan 8.190 nan 0.000 0.490 116 F N 0.840 120.576 119.950 -0.356 0.000 2.710 116 F HA 0.182 4.709 4.527 -0.000 0.000 0.298 116 F C 2.407 177.989 175.800 -0.365 0.000 1.137 116 F CA 1.088 58.746 58.000 -0.571 0.000 1.444 116 F CB -0.240 37.898 39.000 -1.436 0.000 1.111 116 F HN 0.203 nan 8.300 nan 0.000 0.580 117 E N 0.795 120.966 120.200 -0.049 0.000 2.058 117 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 117 E C 2.103 178.684 176.600 -0.032 0.000 0.997 117 E CA 1.819 58.221 56.400 0.003 0.000 0.801 117 E CB -0.067 29.641 29.700 0.013 0.000 0.746 117 E HN 0.361 nan 8.360 nan 0.000 0.450 118 S N -0.977 114.681 115.700 -0.070 0.000 2.593 118 S HA 0.285 4.755 4.470 -0.000 0.000 0.217 118 S C 0.525 175.078 174.600 -0.078 0.000 0.966 118 S CA 0.205 58.356 58.200 -0.082 0.000 0.914 118 S CB 0.796 63.944 63.200 -0.087 0.000 0.776 118 S HN 0.446 nan 8.310 nan 0.000 0.523 119 G N 0.204 108.962 108.800 -0.070 0.000 2.337 119 G HA2 0.329 4.289 3.960 -0.000 0.000 0.310 119 G HA3 0.329 4.289 3.960 -0.000 0.000 0.310 119 G C -1.613 173.224 174.900 -0.105 0.000 1.534 119 G CA -1.040 44.030 45.100 -0.051 0.000 0.982 119 G HN 0.294 nan 8.290 nan 0.000 0.672 120 I N 0.891 121.413 120.570 -0.079 0.000 2.545 120 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 120 I C 0.066 176.184 176.117 0.003 0.000 1.040 120 I CA -0.943 60.311 61.300 -0.077 0.000 1.068 120 I CB 2.166 40.032 38.000 -0.223 0.000 1.251 120 I HN 0.486 nan 8.210 nan 0.000 0.424 121 D N 3.580 124.022 120.400 0.071 0.000 2.110 121 D HA 0.169 4.809 4.640 -0.000 0.000 0.202 121 D C 0.528 176.964 176.300 0.228 0.000 0.975 121 D CA 1.120 55.204 54.000 0.139 0.000 0.839 121 D CB 0.397 41.282 40.800 0.141 0.000 0.996 121 D HN 0.621 nan 8.370 nan 0.000 0.464 122 A N -0.844 122.171 122.820 0.324 0.000 2.602 122 A HA 0.802 5.122 4.320 -0.000 0.000 0.290 122 A C -1.635 176.270 177.584 0.535 0.000 1.114 122 A CA 0.033 52.313 52.037 0.404 0.000 0.683 122 A CB 1.786 21.003 19.000 0.362 0.000 1.281 122 A HN 0.227 nan 8.150 nan 0.000 0.416 123 A N -0.538 122.609 122.820 0.545 0.000 2.599 123 A HA 0.789 5.109 4.320 -0.000 0.000 0.294 123 A C -1.423 176.486 177.584 0.541 0.000 1.055 123 A CA -0.044 52.289 52.037 0.492 0.000 0.683 123 A CB 0.704 19.956 19.000 0.419 0.000 1.278 123 A HN 2.345 nan 8.150 nan 0.000 0.412 124 Y N -1.045 119.455 120.300 0.333 0.000 2.581 124 Y HA 0.854 5.404 4.550 0.000 0.000 0.337 124 Y C -0.614 175.435 175.900 0.248 0.000 1.108 124 Y CA -1.286 56.990 58.100 0.294 0.000 1.033 124 Y CB 1.071 39.616 38.460 0.141 0.000 1.318 124 Y HN 0.724 nan 8.280 nan 0.000 0.459 125 R N 2.144 122.908 120.500 0.440 0.000 2.296 125 R HA 0.375 4.715 4.340 -0.000 0.000 0.323 125 R C -0.114 176.417 176.300 0.384 0.000 1.067 125 R CA 0.098 56.404 56.100 0.342 0.000 0.946 125 R CB 0.579 31.121 30.300 0.404 0.000 0.991 125 R HN 0.817 nan 8.270 nan 0.000 0.448 126 S N 1.925 117.798 115.700 0.288 0.000 2.593 126 S HA 0.023 4.493 4.470 -0.000 0.000 0.269 126 S C 1.071 175.814 174.600 0.239 0.000 1.334 126 S CA 0.106 58.511 58.200 0.343 0.000 1.015 126 S CB 0.672 64.053 63.200 0.302 0.000 0.912 126 S HN 0.767 nan 8.310 nan 0.000 0.541 127 T N 1.112 115.791 114.554 0.208 0.000 3.055 127 T HA 0.053 4.403 4.350 -0.000 0.000 0.265 127 T C 0.797 175.567 174.700 0.116 0.000 1.111 127 T CA 0.348 62.540 62.100 0.153 0.000 1.118 127 T CB -0.224 68.717 68.868 0.122 0.000 0.909 127 T HN 0.599 nan 8.240 nan 0.000 0.501 128 R N 1.492 122.058 120.500 0.110 0.000 2.202 128 R HA 0.512 4.852 4.340 -0.000 0.000 0.334 128 R C 1.289 177.595 176.300 0.009 0.000 1.036 128 R CA 0.546 56.682 56.100 0.059 0.000 0.878 128 R CB -0.212 30.125 30.300 0.062 0.000 1.067 128 R HN 0.268 nan 8.270 nan 0.000 0.457 129 G N 4.179 112.975 108.800 -0.006 0.000 2.684 129 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.332 129 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.332 129 G C -0.123 174.716 174.900 -0.103 0.000 1.306 129 G CA 0.848 45.916 45.100 -0.054 0.000 1.002 129 G HN 0.672 nan 8.290 nan 0.000 0.545 130 K N 1.559 121.810 120.400 -0.247 0.000 2.576 130 K HA 0.245 4.565 4.320 -0.000 0.000 0.209 130 K C 0.241 176.554 176.600 -0.479 0.000 1.049 130 K CA -0.050 55.902 56.287 -0.558 0.000 1.140 130 K CB 0.603 32.511 32.500 -0.986 0.000 0.871 130 K HN 0.566 nan 8.250 nan 0.000 0.479 131 E N 1.235 121.290 120.200 -0.241 0.000 2.366 131 E HA 0.263 4.613 4.350 -0.000 0.000 0.266 131 E C -0.553 175.909 176.600 -0.230 0.000 1.051 131 E CA -0.365 55.880 56.400 -0.259 0.000 0.884 131 E CB 1.604 31.153 29.700 -0.252 0.000 1.006 131 E HN -0.144 nan 8.360 nan 0.000 0.417 132 V N 2.619 122.276 119.914 -0.428 0.000 2.888 132 V HA 0.264 4.384 4.120 -0.000 0.000 0.309 132 V C -1.417 174.242 176.094 -0.725 0.000 1.114 132 V CA -0.965 61.037 62.300 -0.497 0.000 0.940 132 V CB 1.236 32.652 31.823 -0.680 0.000 1.021 132 V HN 0.565 nan 8.190 nan 0.000 0.426 133 Y N 4.157 124.121 120.300 -0.560 0.000 2.331 133 Y HA 0.787 5.337 4.550 -0.000 0.000 0.338 133 Y C -0.313 175.336 175.900 -0.419 0.000 0.992 133 Y CA -0.740 57.062 58.100 -0.497 0.000 1.121 133 Y CB 1.623 39.742 38.460 -0.568 0.000 1.184 133 Y HN 0.422 nan 8.280 nan 0.000 0.469 134 L N 3.836 124.891 121.223 -0.280 0.000 2.354 134 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 134 L C -1.155 175.649 176.870 -0.110 0.000 1.005 134 L CA -0.584 54.189 54.840 -0.112 0.000 0.819 134 L CB 1.360 43.311 42.059 -0.179 0.000 1.311 134 L HN 0.414 nan 8.230 nan 0.000 0.423 135 F N 1.303 121.510 119.950 0.430 0.000 2.520 135 F HA 0.717 5.244 4.527 0.000 0.000 0.322 135 F C -0.084 175.844 175.800 0.214 0.000 1.103 135 F CA -0.770 57.473 58.000 0.405 0.000 0.926 135 F CB 2.071 41.250 39.000 0.297 0.000 1.154 135 F HN 0.210 nan 8.300 nan 0.000 0.453 136 K N 2.160 122.599 120.400 0.065 0.000 2.601 136 K HA 0.644 4.964 4.320 -0.000 0.000 0.249 136 K C 0.189 176.682 176.600 -0.178 0.000 0.966 136 K CA 0.239 56.336 56.287 -0.315 0.000 0.827 136 K CB 1.217 33.036 32.500 -1.135 0.000 1.178 136 K HN 0.802 nan 8.250 nan 0.000 0.437 137 G N 3.914 112.669 108.800 -0.074 0.000 2.634 137 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.309 137 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.309 137 G C 0.198 175.125 174.900 0.044 0.000 1.265 137 G CA 0.790 45.869 45.100 -0.035 0.000 0.998 137 G HN 0.816 nan 8.290 nan 0.000 0.551 138 D N 0.610 121.037 120.400 0.045 0.000 2.340 138 D HA 0.207 4.847 4.640 -0.000 0.000 0.217 138 D C 0.755 177.171 176.300 0.194 0.000 1.081 138 D CA 0.496 54.563 54.000 0.112 0.000 0.842 138 D CB 0.144 40.984 40.800 0.068 0.000 0.934 138 D HN 0.410 nan 8.370 nan 0.000 0.511 139 Q N 0.469 120.366 119.800 0.161 0.000 2.226 139 Q HA 0.414 4.754 4.340 -0.000 0.000 0.256 139 Q C -0.679 175.542 176.000 0.369 0.000 0.962 139 Q CA -0.769 55.154 55.803 0.200 0.000 0.887 139 Q CB 1.763 30.524 28.738 0.038 0.000 1.282 139 Q HN 0.431 nan 8.270 nan 0.000 0.449 140 Y N -1.877 118.559 120.300 0.227 0.000 2.534 140 Y HA 0.822 5.372 4.550 0.000 0.000 0.345 140 Y C -1.722 174.213 175.900 0.059 0.000 1.031 140 Y CA -1.349 56.797 58.100 0.078 0.000 1.022 140 Y CB 1.201 39.492 38.460 -0.282 0.000 1.292 140 Y HN 0.594 nan 8.280 nan 0.000 0.459 141 A N 4.213 126.911 122.820 -0.204 0.000 2.355 141 A HA 0.812 5.132 4.320 -0.000 0.000 0.324 141 A C -1.157 176.246 177.584 -0.301 0.000 1.117 141 A CA -1.164 50.657 52.037 -0.359 0.000 0.785 141 A CB 1.495 20.236 19.000 -0.431 0.000 1.254 141 A HN 0.884 nan 8.150 nan 0.000 0.453 142 R N 2.405 122.686 120.500 -0.365 0.000 2.360 142 R HA 0.626 4.966 4.340 -0.000 0.000 0.318 142 R C -0.805 175.169 176.300 -0.544 0.000 0.950 142 R CA -0.357 55.416 56.100 -0.545 0.000 0.837 142 R CB 0.583 30.603 30.300 -0.466 0.000 1.165 142 R HN 0.851 nan 8.270 nan 0.000 0.458 143 I N -0.406 119.817 120.570 -0.578 0.000 3.133 143 I HA 0.579 4.749 4.170 -0.000 0.000 0.311 143 I C -1.150 174.716 176.117 -0.419 0.000 1.072 143 I CA -0.880 60.093 61.300 -0.544 0.000 1.015 143 I CB 2.375 40.034 38.000 -0.568 0.000 1.233 143 I HN 0.451 nan 8.210 nan 0.000 0.473 144 D N 1.717 121.909 120.400 -0.347 0.000 2.469 144 D HA 0.193 4.833 4.640 -0.000 0.000 0.251 144 D C -0.014 176.214 176.300 -0.120 0.000 1.173 144 D CA -0.491 53.348 54.000 -0.269 0.000 0.882 144 D CB 1.034 41.681 40.800 -0.255 0.000 1.129 144 D HN 0.681 nan 8.370 nan 0.000 0.549 145 Y N 1.997 122.311 120.300 0.023 0.000 2.616 145 Y HA 0.244 4.794 4.550 -0.000 0.000 0.296 145 Y C 1.606 177.599 175.900 0.155 0.000 1.154 145 Y CA 0.532 58.738 58.100 0.176 0.000 1.325 145 Y CB 0.146 38.810 38.460 0.341 0.000 1.007 145 Y HN 0.284 nan 8.280 nan 0.000 0.542 146 G N 0.656 109.433 108.800 -0.039 0.000 2.408 146 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.213 146 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.213 146 G C 1.735 176.663 174.900 0.047 0.000 1.177 146 G CA 0.725 45.849 45.100 0.041 0.000 0.802 146 G HN 0.494 nan 8.290 nan 0.000 0.533 147 S N -0.006 115.684 115.700 -0.016 0.000 2.501 147 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 147 S C 1.134 175.746 174.600 0.020 0.000 0.997 147 S CA 0.774 58.964 58.200 -0.016 0.000 0.919 147 S CB -0.210 62.947 63.200 -0.071 0.000 0.778 147 S HN 0.338 nan 8.310 nan 0.000 0.523 148 N N 1.252 119.994 118.700 0.070 0.000 2.708 148 N HA -0.167 4.573 4.740 -0.000 0.000 0.255 148 N C -0.578 174.972 175.510 0.067 0.000 1.046 148 N CA 0.844 54.008 53.050 0.191 0.000 0.715 148 N CB -1.477 37.147 38.487 0.228 0.000 0.895 148 N HN 0.897 nan 8.380 nan 0.000 0.545 149 S N -0.853 114.683 115.700 -0.273 0.000 2.671 149 S HA 0.688 5.158 4.470 -0.000 0.000 0.277 149 S C -0.196 173.841 174.600 -0.939 0.000 1.165 149 S CA -1.170 56.680 58.200 -0.582 0.000 0.822 149 S CB 1.342 64.365 63.200 -0.295 0.000 1.150 149 S HN 0.116 nan 8.310 nan 0.000 0.479 150 M N 2.688 121.742 119.600 -0.910 0.000 2.120 150 M HA 0.255 4.735 4.480 -0.000 0.000 0.354 150 M C 0.789 176.832 176.300 -0.429 0.000 1.287 150 M CA -0.424 54.444 55.300 -0.719 0.000 1.103 150 M CB 1.174 33.434 32.600 -0.568 0.000 1.623 150 M HN 0.669 nan 8.290 nan 0.000 0.471 151 V N 2.493 122.176 119.914 -0.386 0.000 2.239 151 V HA -0.157 3.963 4.120 -0.000 0.000 0.242 151 V C 0.859 176.828 176.094 -0.208 0.000 1.038 151 V CA 1.289 63.425 62.300 -0.273 0.000 1.002 151 V CB -0.428 31.235 31.823 -0.266 0.000 0.641 151 V HN 0.764 nan 8.190 nan 0.000 0.449 152 N N 1.469 120.049 118.700 -0.201 0.000 2.438 152 N HA 0.157 4.897 4.740 -0.000 0.000 0.267 152 N C 0.935 176.341 175.510 -0.174 0.000 1.222 152 N CA 0.723 53.683 53.050 -0.150 0.000 0.930 152 N CB 0.892 39.294 38.487 -0.142 0.000 1.083 152 N HN 0.487 nan 8.380 nan 0.000 0.476 153 K N 1.478 121.796 120.400 -0.137 0.000 2.574 153 K HA -0.060 4.260 4.320 -0.000 0.000 0.193 153 K C 0.594 177.133 176.600 -0.101 0.000 1.035 153 K CA 0.994 57.204 56.287 -0.128 0.000 0.982 153 K CB -0.361 32.083 32.500 -0.094 0.000 0.795 153 K HN 0.687 nan 8.250 nan 0.000 0.491 154 E N -0.490 119.648 120.200 -0.103 0.000 2.210 154 E HA 0.453 4.803 4.350 -0.000 0.000 0.266 154 E C -1.007 175.522 176.600 -0.118 0.000 0.883 154 E CA -0.725 55.627 56.400 -0.080 0.000 0.761 154 E CB 1.592 31.259 29.700 -0.057 0.000 1.156 154 E HN 0.324 nan 8.360 nan 0.000 0.412 155 I N 4.094 124.620 120.570 -0.073 0.000 2.452 155 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 155 I C 0.231 176.289 176.117 -0.098 0.000 1.079 155 I CA 0.356 61.602 61.300 -0.089 0.000 1.387 155 I CB 0.360 38.404 38.000 0.072 0.000 1.404 155 I HN 0.311 nan 8.210 nan 0.000 0.522 156 K N 4.003 124.268 120.400 -0.225 0.000 2.295 156 K HA 0.419 4.739 4.320 -0.000 0.000 0.239 156 K C -0.138 176.510 176.600 0.080 0.000 0.991 156 K CA -0.697 55.548 56.287 -0.071 0.000 0.845 156 K CB 1.956 34.434 32.500 -0.037 0.000 1.197 156 K HN 0.677 nan 8.250 nan 0.000 0.441 157 S N 0.328 116.141 115.700 0.189 0.000 2.585 157 S HA 0.119 4.589 4.470 -0.000 0.000 0.273 157 S C 1.343 176.232 174.600 0.481 0.000 1.339 157 S CA -0.367 57.995 58.200 0.270 0.000 1.028 157 S CB 0.268 63.572 63.200 0.173 0.000 0.906 157 S HN 0.580 nan 8.310 nan 0.000 0.528 158 I N 1.986 122.844 120.570 0.480 0.000 2.226 158 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 158 I C 2.705 179.061 176.117 0.399 0.000 1.100 158 I CA 1.605 63.214 61.300 0.515 0.000 1.374 158 I CB -0.579 37.666 38.000 0.407 0.000 1.057 158 I HN 0.895 nan 8.210 nan 0.000 0.413 159 S N 0.207 116.069 115.700 0.270 0.000 2.383 159 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 159 S C 2.110 176.798 174.600 0.147 0.000 1.026 159 S CA 1.155 59.469 58.200 0.190 0.000 0.981 159 S CB -0.860 62.417 63.200 0.128 0.000 0.818 159 S HN 0.580 nan 8.310 nan 0.000 0.472 160 S N 1.834 117.636 115.700 0.171 0.000 2.419 160 S HA 0.022 4.492 4.470 -0.000 0.000 0.235 160 S C 1.773 176.436 174.600 0.104 0.000 1.019 160 S CA 1.119 59.399 58.200 0.134 0.000 0.982 160 S CB -0.907 62.385 63.200 0.153 0.000 0.789 160 S HN 0.671 nan 8.310 nan 0.000 0.490 161 G N -1.259 107.614 108.800 0.122 0.000 2.748 161 G HA2 0.310 4.270 3.960 -0.000 0.000 0.204 161 G HA3 0.310 4.270 3.960 -0.000 0.000 0.204 161 G C -0.094 174.457 174.900 -0.582 0.000 1.095 161 G CA -0.322 44.687 45.100 -0.152 0.000 0.775 161 G HN 0.542 nan 8.290 nan 0.000 0.531 162 Y N 0.721 120.936 120.300 -0.142 0.000 2.748 162 Y HA 0.351 4.901 4.550 -0.000 0.000 0.359 162 Y C -1.846 173.931 175.900 -0.205 0.000 1.030 162 Y CA -2.031 55.895 58.100 -0.289 0.000 1.169 162 Y CB 2.098 40.281 38.460 -0.461 0.000 1.127 162 Y HN 0.028 nan 8.280 nan 0.000 0.644 163 P HA -0.197 nan 4.420 nan 0.000 0.219 163 P C 1.474 178.741 177.300 -0.056 0.000 1.146 163 P CA 1.521 64.591 63.100 -0.049 0.000 0.808 163 P CB 0.039 31.697 31.700 -0.071 0.000 0.779 164 C N -3.833 115.374 119.300 -0.155 0.000 2.422 164 C HA 0.021 4.481 4.460 -0.000 0.000 0.286 164 C C 2.038 177.013 174.990 -0.026 0.000 1.412 164 C CA -0.003 58.918 59.018 -0.162 0.000 1.786 164 C CB -2.422 25.139 27.740 -0.298 0.000 1.835 164 C HN 0.043 nan 8.230 nan 0.000 0.533 165 F N 0.773 120.686 119.950 -0.062 0.000 2.754 165 F HA 0.334 4.861 4.527 -0.000 0.000 0.297 165 F C 1.644 177.425 175.800 -0.031 0.000 1.122 165 F CA -0.568 57.391 58.000 -0.069 0.000 1.400 165 F CB -0.761 38.168 39.000 -0.118 0.000 1.117 165 F HN 0.134 nan 8.300 nan 0.000 0.587 166 R N 1.659 122.250 120.500 0.151 0.000 2.585 166 R HA -0.052 4.288 4.340 -0.000 0.000 0.275 166 R C 0.662 176.989 176.300 0.044 0.000 1.018 166 R CA 0.542 56.689 56.100 0.079 0.000 1.072 166 R CB -0.129 30.199 30.300 0.047 0.000 0.953 166 R HN 0.190 nan 8.270 nan 0.000 0.419 167 N N 0.080 118.790 118.700 0.016 0.000 2.741 167 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 167 N C -0.626 174.867 175.510 -0.029 0.000 1.115 167 N CA 1.793 54.835 53.050 -0.012 0.000 0.724 167 N CB -1.257 37.224 38.487 -0.010 0.000 1.090 167 N HN 0.801 nan 8.380 nan 0.000 0.558 168 T N -3.087 111.447 114.554 -0.033 0.000 2.887 168 T HA 0.666 5.016 4.350 -0.000 0.000 0.292 168 T C 1.718 176.308 174.700 -0.184 0.000 1.087 168 T CA -0.521 61.532 62.100 -0.077 0.000 1.009 168 T CB 1.685 70.572 68.868 0.032 0.000 1.203 168 T HN 0.105 nan 8.240 nan 0.000 0.518 169 I N -1.658 118.706 120.570 -0.345 0.000 2.567 169 I HA 0.085 4.255 4.170 -0.000 0.000 0.257 169 I C 1.528 177.270 176.117 -0.624 0.000 1.184 169 I CA 1.120 62.115 61.300 -0.508 0.000 1.451 169 I CB -0.679 36.911 38.000 -0.685 0.000 1.089 169 I HN 0.452 nan 8.210 nan 0.000 0.441 170 F N 1.795 121.454 119.950 -0.486 0.000 2.456 170 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 170 F C 2.536 177.994 175.800 -0.569 0.000 1.104 170 F CA 1.244 58.763 58.000 -0.802 0.000 1.435 170 F CB -0.568 37.361 39.000 -1.784 0.000 1.078 170 F HN 0.207 nan 8.300 nan 0.000 0.546 171 E N 0.637 120.737 120.200 -0.167 0.000 2.171 171 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 171 E C 1.655 178.245 176.600 -0.016 0.000 0.997 171 E CA 1.654 58.044 56.400 -0.018 0.000 0.810 171 E CB -0.100 29.600 29.700 0.001 0.000 0.738 171 E HN 0.366 nan 8.360 nan 0.000 0.467 172 S N -0.955 114.696 115.700 -0.083 0.000 2.572 172 S HA 0.465 4.935 4.470 -0.000 0.000 0.228 172 S C 0.395 174.962 174.600 -0.055 0.000 0.963 172 S CA -0.056 58.111 58.200 -0.057 0.000 0.939 172 S CB 0.929 64.080 63.200 -0.082 0.000 0.804 172 S HN 0.503 nan 8.310 nan 0.000 0.480 173 G N -0.129 108.628 108.800 -0.071 0.000 2.357 173 G HA2 0.465 4.425 3.960 -0.000 0.000 0.643 173 G HA3 0.465 4.425 3.960 -0.000 0.000 0.643 173 G C -0.968 173.893 174.900 -0.065 0.000 1.358 173 G CA -0.528 44.554 45.100 -0.029 0.000 0.986 173 G HN 1.161 nan 8.290 nan 0.000 0.620 174 A N -0.581 122.251 122.820 0.021 0.000 2.435 174 A HA 0.790 5.110 4.320 -0.000 0.000 0.304 174 A C 0.526 178.199 177.584 0.149 0.000 1.064 174 A CA 0.343 52.445 52.037 0.109 0.000 0.727 174 A CB 1.613 20.692 19.000 0.132 0.000 1.284 174 A HN 0.534 nan 8.150 nan 0.000 0.415 175 D N 0.459 120.974 120.400 0.191 0.000 2.103 175 D HA 0.318 4.958 4.640 -0.000 0.000 0.199 175 D C 0.895 177.362 176.300 0.277 0.000 0.978 175 D CA 2.384 56.509 54.000 0.208 0.000 0.829 175 D CB 0.191 41.116 40.800 0.208 0.000 0.981 175 D HN 0.902 nan 8.370 nan 0.000 0.464 176 A N -1.185 121.847 122.820 0.354 0.000 2.581 176 A HA 0.803 5.123 4.320 -0.000 0.000 0.290 176 A C -1.610 176.175 177.584 0.336 0.000 1.119 176 A CA 0.039 52.317 52.037 0.403 0.000 0.670 176 A CB 1.290 20.573 19.000 0.472 0.000 1.280 176 A HN 0.213 nan 8.150 nan 0.000 0.425 177 A N -0.763 122.249 122.820 0.321 0.000 2.566 177 A HA 0.959 5.279 4.320 -0.000 0.000 0.290 177 A C -1.424 176.373 177.584 0.355 0.000 1.071 177 A CA 0.110 52.175 52.037 0.046 0.000 0.658 177 A CB 0.848 19.692 19.000 -0.261 0.000 1.285 177 A HN 2.454 nan 8.150 nan 0.000 0.427 178 F N -1.718 118.213 119.950 -0.032 0.000 2.704 178 F HA 0.726 5.253 4.527 -0.000 0.000 0.312 178 F C -0.357 175.465 175.800 0.037 0.000 1.108 178 F CA -0.502 57.596 58.000 0.163 0.000 1.005 178 F CB 0.603 39.770 39.000 0.278 0.000 1.277 178 F HN 1.398 nan 8.300 nan 0.000 0.445 179 A N 2.955 125.779 122.820 0.007 0.000 2.454 179 A HA 0.513 4.833 4.320 -0.000 0.000 0.260 179 A C 0.478 178.016 177.584 -0.077 0.000 1.106 179 A CA 0.287 52.264 52.037 -0.100 0.000 0.780 179 A CB 0.026 19.133 19.000 0.179 0.000 1.044 179 A HN 1.027 nan 8.150 nan 0.000 0.498 180 S N 0.405 116.005 115.700 -0.166 0.000 2.589 180 S HA 0.103 4.573 4.470 -0.000 0.000 0.265 180 S C 1.221 175.972 174.600 0.253 0.000 1.342 180 S CA -0.423 57.882 58.200 0.175 0.000 1.005 180 S CB 0.065 63.358 63.200 0.155 0.000 0.909 180 S HN 0.742 nan 8.310 nan 0.000 0.555 181 H N 0.740 120.090 119.070 0.465 0.000 2.524 181 H HA 0.075 4.631 4.556 0.000 0.000 0.282 181 H C 0.302 175.758 175.328 0.213 0.000 1.016 181 H CA 0.708 56.950 56.048 0.322 0.000 1.270 181 H CB 0.095 30.036 29.762 0.299 0.000 1.394 181 H HN 0.250 nan 8.280 nan 0.000 0.568 182 K N 2.079 122.668 120.400 0.315 0.000 2.349 182 K HA 0.041 4.361 4.320 -0.000 0.000 0.289 182 K C -0.366 176.301 176.600 0.111 0.000 1.064 182 K CA -0.058 56.341 56.287 0.186 0.000 0.947 182 K CB 0.367 32.971 32.500 0.174 0.000 1.007 182 K HN -0.044 nan 8.250 nan 0.000 0.478 183 T N 5.529 120.142 114.554 0.098 0.000 2.800 183 T HA -0.061 4.289 4.350 -0.000 0.000 0.283 183 T C 0.143 174.863 174.700 0.033 0.000 0.999 183 T CA 0.232 62.376 62.100 0.073 0.000 1.176 183 T CB -0.179 68.730 68.868 0.068 0.000 0.973 183 T HN 0.722 nan 8.240 nan 0.000 0.519 184 N N 1.613 120.328 118.700 0.025 0.000 2.741 184 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 184 N C -0.365 175.092 175.510 -0.089 0.000 1.115 184 N CA 0.927 53.970 53.050 -0.013 0.000 0.724 184 N CB -0.721 37.764 38.487 -0.003 0.000 1.090 184 N HN 0.768 nan 8.380 nan 0.000 0.558 185 E N -0.068 120.057 120.200 -0.126 0.000 2.195 185 E HA 0.645 4.995 4.350 -0.000 0.000 0.271 185 E C -0.408 175.935 176.600 -0.429 0.000 0.923 185 E CA -0.784 55.465 56.400 -0.252 0.000 0.790 185 E CB 2.279 31.851 29.700 -0.214 0.000 1.155 185 E HN -0.065 nan 8.360 nan 0.000 0.402 186 V N 2.596 122.146 119.914 -0.605 0.000 2.841 186 V HA 0.347 4.467 4.120 -0.000 0.000 0.310 186 V C -1.398 174.131 176.094 -0.942 0.000 1.090 186 V CA -0.966 60.831 62.300 -0.839 0.000 0.930 186 V CB 1.325 32.521 31.823 -1.044 0.000 1.014 186 V HN 0.581 nan 8.190 nan 0.000 0.425 187 Y N 2.844 122.596 120.300 -0.914 0.000 2.352 187 Y HA 0.737 5.287 4.550 -0.000 0.000 0.339 187 Y C -0.510 174.706 175.900 -1.141 0.000 0.992 187 Y CA -0.814 56.792 58.100 -0.824 0.000 1.100 187 Y CB 1.716 39.734 38.460 -0.736 0.000 1.192 187 Y HN 0.497 nan 8.280 nan 0.000 0.458 188 F N 3.438 123.008 119.950 -0.633 0.000 2.507 188 F HA 0.599 5.126 4.527 -0.000 0.000 0.325 188 F C -0.991 174.524 175.800 -0.475 0.000 1.116 188 F CA -0.997 56.606 58.000 -0.661 0.000 0.930 188 F CB 1.163 39.526 39.000 -1.061 0.000 1.146 188 F HN 0.208 nan 8.300 nan 0.000 0.447 189 F N 1.609 121.769 119.950 0.350 0.000 2.538 189 F HA 0.716 5.243 4.527 -0.000 0.000 0.325 189 F C -0.412 175.625 175.800 0.395 0.000 1.066 189 F CA -1.315 56.923 58.000 0.396 0.000 0.946 189 F CB 2.255 41.387 39.000 0.220 0.000 1.199 189 F HN 0.244 nan 8.300 nan 0.000 0.473 190 K N 2.005 122.665 120.400 0.433 0.000 2.592 190 K HA 0.304 4.624 4.320 -0.000 0.000 0.265 190 K C -0.979 175.611 176.600 -0.016 0.000 1.006 190 K CA -0.367 55.962 56.287 0.071 0.000 0.907 190 K CB 0.762 33.054 32.500 -0.347 0.000 1.309 190 K HN 0.662 nan 8.250 nan 0.000 0.452 191 D N 1.755 122.058 120.400 -0.162 0.000 3.452 191 D HA -0.266 4.374 4.640 -0.000 0.000 0.164 191 D C 0.209 176.234 176.300 -0.458 0.000 1.074 191 D CA 1.925 55.580 54.000 -0.574 0.000 1.069 191 D CB -0.513 40.047 40.800 -0.400 0.000 0.527 191 D HN 0.844 nan 8.370 nan 0.000 0.558 192 D N 1.051 121.257 120.400 -0.324 0.000 2.319 192 D HA 0.006 4.646 4.640 -0.000 0.000 0.230 192 D C 0.262 176.496 176.300 -0.110 0.000 1.094 192 D CA 0.487 54.462 54.000 -0.043 0.000 0.856 192 D CB -0.451 40.330 40.800 -0.032 0.000 0.915 192 D HN 0.426 nan 8.370 nan 0.000 0.517 193 H N -0.514 118.628 119.070 0.119 0.000 2.616 193 H HA 0.530 5.086 4.556 0.000 0.000 0.353 193 H C -0.835 174.738 175.328 0.409 0.000 1.170 193 H CA -0.848 55.304 56.048 0.174 0.000 1.212 193 H CB 1.350 31.099 29.762 -0.021 0.000 1.653 193 H HN 0.077 nan 8.280 nan 0.000 0.537 194 Y N -0.846 119.715 120.300 0.434 0.000 2.588 194 Y HA 0.822 5.372 4.550 -0.000 0.000 0.343 194 Y C -1.686 174.359 175.900 0.242 0.000 1.065 194 Y CA -1.580 56.762 58.100 0.404 0.000 1.038 194 Y CB 1.121 39.795 38.460 0.356 0.000 1.297 194 Y HN 0.755 nan 8.280 nan 0.000 0.467 195 A N 3.383 126.155 122.820 -0.079 0.000 2.359 195 A HA 0.654 4.974 4.320 -0.000 0.000 0.303 195 A C -1.305 176.237 177.584 -0.070 0.000 1.066 195 A CA -1.010 50.882 52.037 -0.243 0.000 0.730 195 A CB 1.329 20.076 19.000 -0.421 0.000 1.211 195 A HN 0.822 nan 8.150 nan 0.000 0.439 196 R N 3.173 123.629 120.500 -0.073 0.000 2.204 196 R HA 0.536 4.876 4.340 -0.000 0.000 0.341 196 R C -1.390 174.783 176.300 -0.212 0.000 1.035 196 R CA -0.036 55.961 56.100 -0.171 0.000 0.887 196 R CB 0.526 30.773 30.300 -0.088 0.000 1.114 196 R HN 0.489 nan 8.270 nan 0.000 0.473 197 V N 4.017 123.779 119.914 -0.252 0.000 2.732 197 V HA 0.307 4.427 4.120 -0.000 0.000 0.310 197 V C -0.381 175.574 176.094 -0.232 0.000 1.053 197 V CA -0.834 61.339 62.300 -0.212 0.000 0.957 197 V CB 1.896 33.614 31.823 -0.175 0.000 1.018 197 V HN 0.599 nan 8.190 nan 0.000 0.452 198 K N 3.530 123.818 120.400 -0.187 0.000 2.339 198 K HA 0.639 4.959 4.320 -0.000 0.000 0.264 198 K C -0.767 175.745 176.600 -0.147 0.000 0.986 198 K CA -0.413 55.782 56.287 -0.153 0.000 0.866 198 K CB 1.299 33.732 32.500 -0.112 0.000 1.103 198 K HN 0.620 nan 8.250 nan 0.000 0.441 199 V N 0.283 120.117 119.914 -0.132 0.000 3.234 199 V HA 0.830 4.950 4.120 -0.000 0.000 0.317 199 V C -0.677 175.370 176.094 -0.078 0.000 1.147 199 V CA -0.448 61.781 62.300 -0.119 0.000 1.037 199 V CB 1.835 33.596 31.823 -0.104 0.000 1.148 199 V HN 0.761 nan 8.190 nan 0.000 0.455 200 T N 1.144 115.654 114.554 -0.073 0.000 3.933 200 T HA 0.450 4.800 4.350 -0.000 0.000 0.379 200 T C -2.706 171.972 174.700 -0.037 0.000 1.232 200 T CA -0.244 61.831 62.100 -0.042 0.000 1.122 200 T CB 1.578 70.414 68.868 -0.054 0.000 1.239 200 T HN 0.791 nan 8.240 nan 0.000 0.475 208 M N 6.388 125.929 119.600 -0.099 0.000 2.201 208 M HA 0.134 4.614 4.480 -0.000 0.000 0.345 208 M C -0.176 176.089 176.300 -0.059 0.000 1.352 208 M CA 0.305 55.565 55.300 -0.068 0.000 1.218 208 M CB 0.057 32.623 32.600 -0.057 0.000 1.512 208 M HN 0.555 nan 8.290 nan 0.000 0.447 209 D N 1.351 121.725 120.400 -0.044 0.000 3.110 209 D HA -0.120 4.520 4.640 -0.000 0.000 0.214 209 D C 0.470 176.737 176.300 -0.055 0.000 1.112 209 D CA 1.253 55.234 54.000 -0.033 0.000 0.927 209 D CB -1.386 39.411 40.800 -0.005 0.000 1.095 209 D HN 1.079 nan 8.370 nan 0.000 0.429 210 G N -1.201 107.558 108.800 -0.069 0.000 2.782 210 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.228 210 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.228 210 G C -0.146 174.673 174.900 -0.134 0.000 1.372 210 G CA -0.285 44.771 45.100 -0.073 0.000 0.862 210 G HN 0.645 nan 8.290 nan 0.000 0.547 211 V N 1.632 121.485 119.914 -0.102 0.000 2.455 211 V HA 0.547 4.667 4.120 -0.000 0.000 0.273 211 V C 1.026 177.042 176.094 -0.130 0.000 1.045 211 V CA 0.514 62.737 62.300 -0.127 0.000 0.976 211 V CB 0.760 32.564 31.823 -0.032 0.000 0.993 211 V HN 0.836 nan 8.190 nan 0.000 0.475 212 R N 2.659 122.942 120.500 -0.362 0.000 3.029 212 R HA 0.583 4.923 4.340 -0.000 0.000 0.239 212 R C -0.661 175.649 176.300 0.017 0.000 1.351 212 R CA -0.981 55.033 56.100 -0.143 0.000 1.052 212 R CB 1.401 31.652 30.300 -0.082 0.000 1.354 212 R HN 0.649 nan 8.270 nan 0.000 0.499 213 E N 0.925 121.227 120.200 0.171 0.000 2.227 213 E HA 0.116 4.466 4.350 -0.000 0.000 0.282 213 E C 0.803 177.638 176.600 0.391 0.000 1.015 213 E CA -0.134 56.362 56.400 0.160 0.000 0.823 213 E CB 1.482 31.203 29.700 0.036 0.000 1.081 213 E HN 0.451 nan 8.360 nan 0.000 0.396 214 I N 1.938 122.742 120.570 0.390 0.000 2.113 214 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 214 I C 2.281 178.534 176.117 0.227 0.000 1.064 214 I CA 1.630 63.122 61.300 0.320 0.000 1.320 214 I CB -0.369 37.821 38.000 0.315 0.000 1.028 214 I HN 0.427 nan 8.210 nan 0.000 0.406 215 V N -2.609 117.423 119.914 0.197 0.000 3.217 215 V HA -0.095 4.025 4.120 -0.000 0.000 0.264 215 V C 1.638 177.812 176.094 0.132 0.000 1.135 215 V CA 1.456 63.853 62.300 0.162 0.000 1.142 215 V CB -0.566 31.326 31.823 0.115 0.000 0.754 215 V HN 0.276 nan 8.190 nan 0.000 0.484 216 D N -0.340 120.146 120.400 0.144 0.000 2.162 216 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 216 D C 1.822 178.199 176.300 0.127 0.000 0.967 216 D CA 1.498 55.578 54.000 0.132 0.000 0.840 216 D CB -0.109 40.785 40.800 0.157 0.000 0.972 216 D HN 0.617 nan 8.370 nan 0.000 0.482 217 Y N -0.630 119.624 120.300 -0.075 0.000 2.314 217 Y HA 0.003 4.553 4.550 0.000 0.000 0.294 217 Y C 0.210 175.892 175.900 -0.365 0.000 1.119 217 Y CA 0.740 58.640 58.100 -0.333 0.000 1.179 217 Y CB 0.360 38.311 38.460 -0.847 0.000 1.025 217 Y HN -0.119 nan 8.280 nan 0.000 0.541 218 W N 1.524 122.800 121.300 -0.040 0.000 2.317 218 W HA 0.345 5.005 4.660 -0.000 0.000 0.290 218 W C -2.100 174.397 176.519 -0.037 0.000 0.937 218 W CA -2.849 54.437 57.345 -0.098 0.000 1.790 218 W CB 0.355 29.785 29.460 -0.050 0.000 1.847 218 W HN 0.063 nan 8.180 nan 0.000 0.411 219 P HA -0.239 nan 4.420 nan 0.000 0.218 219 P C 1.942 179.283 177.300 0.068 0.000 1.146 219 P CA 2.365 65.519 63.100 0.089 0.000 0.813 219 P CB 0.148 31.880 31.700 0.052 0.000 0.778 220 S N -1.045 114.693 115.700 0.062 0.000 2.465 220 S HA -0.127 4.343 4.470 -0.000 0.000 0.241 220 S C 1.442 176.040 174.600 -0.002 0.000 1.000 220 S CA 1.061 59.265 58.200 0.006 0.000 0.964 220 S CB -1.402 61.778 63.200 -0.034 0.000 0.763 220 S HN 0.169 nan 8.310 nan 0.000 0.512 221 L N -0.333 120.921 121.223 0.052 0.000 2.700 221 L HA 0.367 4.707 4.340 -0.000 0.000 0.234 221 L C 2.076 178.971 176.870 0.042 0.000 1.156 221 L CA -0.249 54.616 54.840 0.043 0.000 0.946 221 L CB -0.050 42.075 42.059 0.109 0.000 1.216 221 L HN 0.118 nan 8.230 nan 0.000 0.493 222 K N 2.036 122.458 120.400 0.037 0.000 2.020 222 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 222 K C 0.625 177.232 176.600 0.011 0.000 1.050 222 K CA 2.076 58.383 56.287 0.033 0.000 0.929 222 K CB -0.065 32.450 32.500 0.025 0.000 0.714 222 K HN 0.475 nan 8.250 nan 0.000 0.443 223 D N -1.484 118.911 120.400 -0.009 0.000 2.670 223 D HA 0.169 4.809 4.640 -0.000 0.000 0.255 223 D C 0.685 176.959 176.300 -0.043 0.000 1.286 223 D CA -0.039 53.946 54.000 -0.024 0.000 0.830 223 D CB 0.176 40.962 40.800 -0.024 0.000 1.065 223 D HN 0.161 nan 8.370 nan 0.000 0.486 224 I N -0.387 120.157 120.570 -0.043 0.000 3.939 224 I HA 0.119 4.289 4.170 -0.000 0.000 0.313 224 I C -0.186 175.887 176.117 -0.074 0.000 1.274 224 I CA 0.166 61.429 61.300 -0.062 0.000 1.301 224 I CB 0.948 38.910 38.000 -0.064 0.000 1.105 224 I HN -0.052 nan 8.210 nan 0.000 0.427 225 V N 4.267 124.146 119.914 -0.058 0.000 2.443 225 V HA 0.339 4.459 4.120 -0.000 0.000 0.293 225 V C -2.190 173.846 176.094 -0.097 0.000 1.021 225 V CA -1.366 60.880 62.300 -0.089 0.000 0.848 225 V CB 1.633 33.460 31.823 0.007 0.000 0.998 225 V HN 0.027 nan 8.190 nan 0.000 0.424 226 P HA 0.322 nan 4.420 nan 0.000 0.274 226 P C -0.522 176.621 177.300 -0.261 0.000 1.246 226 P CA -0.382 62.420 63.100 -0.496 0.000 0.795 226 P CB 1.562 32.794 31.700 -0.780 0.000 1.006 227 L N 0.000 121.079 121.223 -0.240 0.000 2.949 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 227 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 227 L CB 0.000 42.006 42.059 -0.089 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502