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 3ppe_1_A DATA FIRST_RESID 1 DATA SEQUENCE DWIWNRMHIR EEIDSPLPHH VGKLTSSVGN KNAMYIIEGE SANTIFKVQG DATA SEQUENCE YDGDIYAFER LDREKKAEYE LTAHIIDRRN NRSLEPPSKF IIKVSDINDN DATA SEQUENCE APIFVQKIFN GSVPEMSRLG TSVTKVTAED ADDPTVAGHA TVTYQIIKGN DATA SEQUENCE EYFTVDDSGV IFTARADLDR ESQSAYEIIV KAKDALGLTG ESSTATVIIR DATA SEQUENCE LTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.132 176.300 -0.280 0.000 2.045 1 D CA 0.000 53.891 54.000 -0.182 0.000 0.868 1 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 2 W N 1.491 122.764 121.300 -0.044 0.000 2.304 2 W HA 0.455 5.115 4.660 0.000 0.000 0.313 2 W C 0.608 177.015 176.519 -0.187 0.000 1.323 2 W CA -0.341 56.903 57.345 -0.168 0.000 1.223 2 W CB 0.414 29.814 29.460 -0.100 0.000 1.237 2 W HN 0.106 nan 8.180 nan 0.000 0.535 3 I N 3.784 124.303 120.570 -0.086 0.000 2.330 3 I HA 0.126 4.296 4.170 0.000 0.000 0.286 3 I C -0.207 175.844 176.117 -0.111 0.000 1.025 3 I CA -0.309 60.963 61.300 -0.047 0.000 1.197 3 I CB 0.594 38.573 38.000 -0.035 0.000 1.358 3 I HN 0.697 nan 8.210 nan 0.000 0.467 4 W N 3.321 124.704 121.300 0.139 0.000 2.993 4 W HA 0.049 4.709 4.660 0.000 0.000 0.290 4 W C 1.359 177.920 176.519 0.070 0.000 1.203 4 W CA -0.390 57.017 57.345 0.103 0.000 1.582 4 W CB 0.345 29.847 29.460 0.070 0.000 1.033 4 W HN 0.483 nan 8.180 nan 0.000 0.594 5 N N 1.920 120.780 118.700 0.267 0.000 3.254 5 N HA 0.102 4.842 4.740 0.000 0.000 0.308 5 N C -0.447 175.170 175.510 0.178 0.000 1.281 5 N CA 0.462 53.629 53.050 0.194 0.000 1.212 5 N CB -0.196 38.401 38.487 0.184 0.000 1.478 5 N HN -0.073 nan 8.380 nan 0.000 0.548 6 R N 0.717 121.298 120.500 0.135 0.000 2.668 6 R HA 0.491 4.831 4.340 0.000 0.000 0.272 6 R C -0.448 175.820 176.300 -0.054 0.000 1.019 6 R CA -0.420 55.693 56.100 0.021 0.000 0.894 6 R CB 1.906 32.186 30.300 -0.032 0.000 1.228 6 R HN 0.321 nan 8.270 nan 0.000 0.460 7 M N 1.341 120.830 119.600 -0.184 0.000 2.644 7 M HA 0.478 4.958 4.480 0.000 0.000 0.304 7 M C -1.079 174.932 176.300 -0.481 0.000 1.215 7 M CA -0.819 54.361 55.300 -0.199 0.000 0.871 7 M CB 2.502 35.044 32.600 -0.096 0.000 1.740 7 M HN 0.525 nan 8.290 nan 0.000 0.464 8 H N 0.722 119.795 119.070 0.006 0.000 2.667 8 H HA 0.709 5.265 4.556 0.000 0.000 0.353 8 H C -1.589 173.747 175.328 0.014 0.000 1.072 8 H CA -0.593 55.466 56.048 0.018 0.000 1.214 8 H CB 2.242 32.016 29.762 0.020 0.000 1.600 8 H HN 0.543 nan 8.280 nan 0.000 0.527 9 I N 1.155 121.805 120.570 0.134 0.000 2.569 9 I HA 0.343 4.514 4.170 0.000 0.000 0.290 9 I C -0.662 175.526 176.117 0.120 0.000 1.088 9 I CA -0.551 60.816 61.300 0.112 0.000 1.047 9 I CB 1.433 39.509 38.000 0.126 0.000 1.237 9 I HN 0.544 nan 8.210 nan 0.000 0.421 10 R N 5.359 125.907 120.500 0.081 0.000 2.590 10 R HA 0.199 4.540 4.340 0.000 0.000 0.274 10 R C -0.185 176.157 176.300 0.070 0.000 1.061 10 R CA -0.136 56.003 56.100 0.065 0.000 1.081 10 R CB 0.546 30.862 30.300 0.026 0.000 0.984 10 R HN 0.780 nan 8.270 nan 0.000 0.448 11 E N 3.233 123.480 120.200 0.079 0.000 2.374 11 E HA 0.005 4.355 4.350 0.000 0.000 0.260 11 E C -0.662 175.965 176.600 0.046 0.000 1.101 11 E CA -0.612 55.836 56.400 0.080 0.000 0.907 11 E CB 0.632 30.383 29.700 0.085 0.000 1.014 11 E HN 0.515 nan 8.360 nan 0.000 0.427 12 E N -0.048 120.182 120.200 0.050 0.000 2.637 12 E HA -0.215 4.135 4.350 0.000 0.000 0.265 12 E C -0.355 176.247 176.600 0.004 0.000 1.073 12 E CA 0.695 57.114 56.400 0.032 0.000 0.778 12 E CB -2.099 27.614 29.700 0.021 0.000 1.362 12 E HN 0.569 nan 8.360 nan 0.000 0.413 13 I N 1.949 122.504 120.570 -0.026 0.000 2.533 13 I HA -0.061 4.109 4.170 0.000 0.000 0.284 13 I C 1.468 177.548 176.117 -0.062 0.000 1.109 13 I CA 0.682 61.892 61.300 -0.150 0.000 1.412 13 I CB 0.354 38.063 38.000 -0.486 0.000 1.396 13 I HN -0.003 nan 8.210 nan 0.000 0.543 14 D N 2.969 123.339 120.400 -0.049 0.000 2.469 14 D HA 0.024 4.664 4.640 0.000 0.000 0.215 14 D C 0.470 176.794 176.300 0.040 0.000 1.154 14 D CA -0.272 53.741 54.000 0.022 0.000 0.832 14 D CB 0.075 40.880 40.800 0.010 0.000 1.008 14 D HN 0.418 nan 8.370 nan 0.000 0.506 15 S N -0.319 115.398 115.700 0.029 0.000 2.681 15 S HA 0.595 5.065 4.470 0.000 0.000 0.270 15 S C -2.535 172.210 174.600 0.243 0.000 1.209 15 S CA -1.193 57.059 58.200 0.087 0.000 0.988 15 S CB 0.551 63.775 63.200 0.040 0.000 1.006 15 S HN -0.136 nan 8.310 nan 0.000 0.558 16 P HA 0.231 nan 4.420 nan 0.000 0.267 16 P C -0.528 176.799 177.300 0.045 0.000 1.205 16 P CA -0.109 63.046 63.100 0.093 0.000 0.765 16 P CB 0.129 31.854 31.700 0.040 0.000 0.828 17 L N 5.460 126.570 121.223 -0.188 0.000 2.479 17 L HA 0.186 4.526 4.340 0.000 0.000 0.270 17 L C -1.212 175.457 176.870 -0.335 0.000 1.236 17 L CA -1.221 53.302 54.840 -0.527 0.000 0.823 17 L CB -0.625 41.163 42.059 -0.452 0.000 1.098 17 L HN 0.368 nan 8.230 nan 0.000 0.500 18 P HA 0.279 nan 4.420 nan 0.000 0.284 18 P C -1.432 175.676 177.300 -0.319 0.000 1.292 18 P CA -0.535 62.123 63.100 -0.737 0.000 0.800 18 P CB 0.637 31.509 31.700 -1.381 0.000 1.188 19 H N -2.052 117.012 119.070 -0.009 0.000 2.529 19 H HA 0.309 4.865 4.556 0.000 0.000 0.348 19 H C -0.192 175.141 175.328 0.008 0.000 1.079 19 H CA -0.603 55.490 56.048 0.075 0.000 1.198 19 H CB 0.944 30.714 29.762 0.014 0.000 1.521 19 H HN 0.510 nan 8.280 nan 0.000 0.514 20 H N 2.586 121.581 119.070 -0.125 0.000 2.848 20 H HA 0.052 4.608 4.556 0.000 0.000 0.317 20 H C 0.198 175.364 175.328 -0.269 0.000 1.046 20 H CA -0.040 55.613 56.048 -0.658 0.000 1.470 20 H CB 0.648 30.088 29.762 -0.537 0.000 1.483 20 H HN 0.415 nan 8.280 nan 0.000 0.548 21 V N 4.029 123.511 119.914 -0.720 0.000 2.521 21 V HA 0.352 4.472 4.120 0.000 0.000 0.239 21 V C 1.335 177.139 176.094 -0.484 0.000 1.053 21 V CA 1.260 63.332 62.300 -0.380 0.000 1.073 21 V CB -0.192 31.530 31.823 -0.169 0.000 0.746 21 V HN 1.031 nan 8.190 nan 0.000 0.476 22 G N -0.604 107.726 108.800 -0.784 0.000 2.325 22 G HA2 0.402 4.363 3.960 0.000 0.000 0.295 22 G HA3 0.402 4.363 3.960 0.000 0.000 0.295 22 G C -1.708 173.000 174.900 -0.319 0.000 1.274 22 G CA -0.484 44.370 45.100 -0.410 0.000 0.857 22 G HN 0.088 nan 8.290 nan 0.000 0.499 23 K N 0.125 120.422 120.400 -0.172 0.000 2.513 23 K HA 0.596 4.916 4.320 0.000 0.000 0.251 23 K C -0.843 175.600 176.600 -0.263 0.000 0.939 23 K CA -0.726 55.460 56.287 -0.168 0.000 0.793 23 K CB 1.746 34.215 32.500 -0.051 0.000 1.241 23 K HN 0.452 nan 8.250 nan 0.000 0.431 24 L N 2.460 123.448 121.223 -0.392 0.000 2.395 24 L HA 0.384 4.724 4.340 0.000 0.000 0.269 24 L C -0.177 176.455 176.870 -0.396 0.000 1.133 24 L CA -0.204 54.370 54.840 -0.444 0.000 0.812 24 L CB 1.610 43.346 42.059 -0.537 0.000 1.125 24 L HN 0.653 nan 8.230 nan 0.000 0.452 25 T N 1.028 115.490 114.554 -0.153 0.000 2.949 25 T HA 0.258 4.608 4.350 0.000 0.000 0.300 25 T C -0.534 174.251 174.700 0.142 0.000 0.988 25 T CA -0.507 61.605 62.100 0.020 0.000 0.993 25 T CB 1.606 70.463 68.868 -0.018 0.000 0.984 25 T HN 0.562 nan 8.240 nan 0.000 0.442 26 S N 1.574 117.455 115.700 0.301 0.000 2.509 26 S HA 0.441 4.911 4.470 0.000 0.000 0.297 26 S C 1.253 175.905 174.600 0.085 0.000 1.118 26 S CA -0.578 57.710 58.200 0.146 0.000 1.074 26 S CB 1.672 64.922 63.200 0.083 0.000 1.038 26 S HN 0.544 nan 8.310 nan 0.000 0.498 27 S N 2.622 118.344 115.700 0.036 0.000 2.561 27 S HA 0.053 4.524 4.470 0.000 0.000 0.225 27 S C 0.894 175.497 174.600 0.005 0.000 0.977 27 S CA 0.401 58.611 58.200 0.017 0.000 0.926 27 S CB -0.869 62.332 63.200 0.002 0.000 0.769 27 S HN 0.807 nan 8.310 nan 0.000 0.533 28 V N -0.379 119.530 119.914 -0.009 0.000 3.096 28 V HA 0.651 4.771 4.120 0.000 0.000 0.306 28 V C 1.024 177.104 176.094 -0.024 0.000 1.088 28 V CA 0.548 62.834 62.300 -0.023 0.000 1.129 28 V CB 1.132 32.930 31.823 -0.042 0.000 1.014 28 V HN 0.164 nan 8.190 nan 0.000 0.486 29 G N 1.506 110.291 108.800 -0.025 0.000 4.008 29 G HA2 0.078 4.038 3.960 0.000 0.000 0.278 29 G HA3 0.078 4.038 3.960 0.000 0.000 0.278 29 G C 0.329 175.212 174.900 -0.028 0.000 1.021 29 G CA -0.205 44.884 45.100 -0.019 0.000 0.833 29 G HN 0.804 nan 8.290 nan 0.000 0.454 30 N N 1.244 119.921 118.700 -0.037 0.000 2.374 30 N HA 0.028 4.768 4.740 0.000 0.000 0.269 30 N C 0.751 176.228 175.510 -0.057 0.000 1.310 30 N CA 0.419 53.443 53.050 -0.044 0.000 0.877 30 N CB 0.850 39.309 38.487 -0.047 0.000 1.096 30 N HN 0.104 nan 8.380 nan 0.000 0.484 31 K N 2.266 122.632 120.400 -0.057 0.000 2.410 31 K HA 0.165 4.485 4.320 0.000 0.000 0.200 31 K C 0.171 176.711 176.600 -0.101 0.000 1.023 31 K CA -0.012 56.229 56.287 -0.077 0.000 1.149 31 K CB 0.223 32.679 32.500 -0.073 0.000 0.859 31 K HN 0.549 nan 8.250 nan 0.000 0.514 32 N N 0.501 119.154 118.700 -0.079 0.000 2.383 32 N HA 0.037 4.777 4.740 0.000 0.000 0.192 32 N C -0.299 175.171 175.510 -0.067 0.000 1.141 32 N CA -0.085 52.921 53.050 -0.074 0.000 0.851 32 N CB 0.677 39.133 38.487 -0.052 0.000 0.976 32 N HN 0.079 nan 8.380 nan 0.000 0.465 33 A N 0.555 123.326 122.820 -0.081 0.000 2.354 33 A HA 0.618 4.939 4.320 0.000 0.000 0.269 33 A C -0.159 177.375 177.584 -0.084 0.000 1.109 33 A CA -0.161 51.815 52.037 -0.102 0.000 0.800 33 A CB 0.421 19.328 19.000 -0.155 0.000 1.045 33 A HN 0.145 nan 8.150 nan 0.000 0.489 34 M N 1.365 120.917 119.600 -0.081 0.000 2.393 34 M HA 0.326 4.806 4.480 0.000 0.000 0.299 34 M C -1.640 174.622 176.300 -0.062 0.000 1.103 34 M CA -0.165 55.139 55.300 0.006 0.000 0.910 34 M CB 2.034 34.685 32.600 0.085 0.000 1.659 34 M HN 0.692 nan 8.290 nan 0.000 0.445 35 Y N 3.379 123.744 120.300 0.108 0.000 2.402 35 Y HA 0.363 4.913 4.550 0.000 0.000 0.333 35 Y C 0.030 175.995 175.900 0.108 0.000 1.076 35 Y CA -0.201 57.960 58.100 0.102 0.000 1.299 35 Y CB 0.510 39.021 38.460 0.085 0.000 1.197 35 Y HN 0.349 nan 8.280 nan 0.000 0.517 36 I N 5.518 126.249 120.570 0.267 0.000 2.608 36 I HA 0.441 4.611 4.170 0.000 0.000 0.295 36 I C -0.184 176.105 176.117 0.287 0.000 1.049 36 I CA -1.259 60.157 61.300 0.195 0.000 1.063 36 I CB 1.655 39.695 38.000 0.067 0.000 1.248 36 I HN 0.547 nan 8.210 nan 0.000 0.424 37 I N 2.394 123.106 120.570 0.237 0.000 2.846 37 I HA 0.818 4.989 4.170 0.000 0.000 0.307 37 I C -0.588 175.649 176.117 0.199 0.000 1.053 37 I CA -0.584 60.889 61.300 0.288 0.000 1.050 37 I CB 2.524 40.699 38.000 0.292 0.000 1.239 37 I HN 0.724 nan 8.210 nan 0.000 0.439 38 E N 2.764 123.089 120.200 0.208 0.000 2.446 38 E HA 0.862 5.212 4.350 0.000 0.000 0.276 38 E C -0.232 176.424 176.600 0.092 0.000 0.969 38 E CA -0.853 55.629 56.400 0.135 0.000 0.800 38 E CB 2.252 32.043 29.700 0.151 0.000 1.341 38 E HN 1.240 nan 8.360 nan 0.000 0.460 39 G N 0.671 109.511 108.800 0.068 0.000 2.337 39 G HA2 -0.141 3.819 3.960 0.000 0.000 0.197 39 G HA3 -0.141 3.819 3.960 0.000 0.000 0.197 39 G C -1.221 173.721 174.900 0.072 0.000 1.238 39 G CA -0.551 44.572 45.100 0.038 0.000 1.119 39 G HN 0.609 nan 8.290 nan 0.000 0.514 40 E N 0.894 121.148 120.200 0.089 0.000 2.292 40 E HA 0.422 4.772 4.350 0.000 0.000 0.265 40 E C 0.672 177.455 176.600 0.305 0.000 1.093 40 E CA 0.707 57.226 56.400 0.199 0.000 0.922 40 E CB 0.347 30.191 29.700 0.240 0.000 1.001 40 E HN 0.999 nan 8.360 nan 0.000 0.444 41 S N 0.759 116.595 115.700 0.227 0.000 3.445 41 S HA -0.264 4.206 4.470 0.000 0.000 0.319 41 S C 0.313 175.013 174.600 0.167 0.000 1.209 41 S CA 0.569 58.860 58.200 0.152 0.000 0.934 41 S CB -1.236 62.011 63.200 0.079 0.000 0.999 41 S HN 0.759 nan 8.310 nan 0.000 0.582 42 A N 1.410 124.333 122.820 0.173 0.000 2.520 42 A HA 0.492 4.812 4.320 0.000 0.000 0.245 42 A C 1.195 178.836 177.584 0.094 0.000 1.072 42 A CA 0.524 52.658 52.037 0.162 0.000 0.761 42 A CB -0.010 19.065 19.000 0.125 0.000 1.004 42 A HN 0.652 nan 8.150 nan 0.000 0.499 43 N N 0.114 118.864 118.700 0.083 0.000 2.936 43 N HA -0.238 4.502 4.740 0.000 0.000 0.236 43 N C 0.940 176.415 175.510 -0.059 0.000 0.930 43 N CA 2.221 55.273 53.050 0.005 0.000 0.966 43 N CB -1.672 36.820 38.487 0.008 0.000 1.090 43 N HN 1.020 nan 8.380 nan 0.000 0.592 44 T N -2.087 112.435 114.554 -0.053 0.000 3.499 44 T HA 0.365 4.715 4.350 0.000 0.000 0.227 44 T C 1.881 176.493 174.700 -0.146 0.000 0.946 44 T CA 0.387 62.429 62.100 -0.096 0.000 1.368 44 T CB -0.248 68.586 68.868 -0.058 0.000 1.227 44 T HN 0.055 nan 8.240 nan 0.000 0.398 45 I N 0.155 120.593 120.570 -0.221 0.000 2.286 45 I HA 0.171 4.342 4.170 0.000 0.000 0.245 45 I C 0.163 176.021 176.117 -0.431 0.000 1.104 45 I CA 0.921 61.956 61.300 -0.442 0.000 1.397 45 I CB -0.108 37.366 38.000 -0.876 0.000 1.072 45 I HN 0.144 nan 8.210 nan 0.000 0.417 46 F N 1.588 121.550 119.950 0.019 0.000 2.411 46 F HA 0.430 4.958 4.527 0.000 0.000 0.352 46 F C 0.058 175.916 175.800 0.097 0.000 1.123 46 F CA -0.663 57.385 58.000 0.080 0.000 1.044 46 F CB 0.996 39.990 39.000 -0.009 0.000 1.135 46 F HN -0.239 nan 8.300 nan 0.000 0.461 47 K N 2.520 123.133 120.400 0.356 0.000 2.422 47 K HA 0.584 4.904 4.320 0.000 0.000 0.251 47 K C -1.138 175.629 176.600 0.279 0.000 0.933 47 K CA -1.067 55.336 56.287 0.194 0.000 0.798 47 K CB 2.932 35.371 32.500 -0.102 0.000 1.238 47 K HN 0.256 nan 8.250 nan 0.000 0.428 48 V N 2.835 122.861 119.914 0.187 0.000 2.715 48 V HA 0.058 4.178 4.120 0.000 0.000 0.299 48 V C -0.186 176.003 176.094 0.157 0.000 1.054 48 V CA 0.026 62.432 62.300 0.177 0.000 1.077 48 V CB 0.998 32.913 31.823 0.153 0.000 0.972 48 V HN 0.638 nan 8.190 nan 0.000 0.484 49 Q N 3.217 123.121 119.800 0.174 0.000 2.444 49 Q HA 0.464 4.804 4.340 0.000 0.000 0.251 49 Q C -0.038 175.985 176.000 0.039 0.000 0.939 49 Q CA -0.088 55.774 55.803 0.098 0.000 0.740 49 Q CB 2.000 30.810 28.738 0.120 0.000 1.308 49 Q HN 0.916 nan 8.270 nan 0.000 0.461 50 G N 0.237 108.971 108.800 -0.110 0.000 2.509 50 G HA2 0.526 4.486 3.960 0.000 0.000 0.328 50 G HA3 0.526 4.486 3.960 0.000 0.000 0.328 50 G C -0.788 173.952 174.900 -0.267 0.000 1.194 50 G CA -0.304 44.707 45.100 -0.147 0.000 0.967 50 G HN 0.478 nan 8.290 nan 0.000 0.488 51 Y N -0.517 119.848 120.300 0.108 0.000 2.720 51 Y HA 0.271 4.821 4.550 0.000 0.000 0.277 51 Y C 1.051 177.080 175.900 0.215 0.000 1.144 51 Y CA -0.505 57.685 58.100 0.150 0.000 1.221 51 Y CB 1.028 39.555 38.460 0.111 0.000 1.163 51 Y HN 0.383 nan 8.280 nan 0.000 0.537 52 D N -0.883 119.656 120.400 0.231 0.000 2.417 52 D HA 0.183 4.823 4.640 0.000 0.000 0.207 52 D C 1.789 178.036 176.300 -0.089 0.000 1.075 52 D CA 1.032 55.122 54.000 0.150 0.000 0.851 52 D CB 0.914 41.773 40.800 0.098 0.000 0.976 52 D HN 0.414 nan 8.370 nan 0.000 0.505 53 G N 1.461 110.130 108.800 -0.218 0.000 2.163 53 G HA2 -0.188 3.772 3.960 0.000 0.000 0.213 53 G HA3 -0.188 3.772 3.960 0.000 0.000 0.213 53 G C -0.219 174.502 174.900 -0.298 0.000 0.991 53 G CA -0.413 44.255 45.100 -0.720 0.000 0.653 53 G HN 0.166 nan 8.290 nan 0.000 0.518 54 D N 0.503 120.873 120.400 -0.049 0.000 2.389 54 D HA 0.390 5.030 4.640 0.000 0.000 0.247 54 D C 0.682 177.052 176.300 0.116 0.000 1.128 54 D CA 0.494 54.548 54.000 0.091 0.000 0.884 54 D CB 1.248 42.250 40.800 0.337 0.000 1.194 54 D HN 0.297 nan 8.370 nan 0.000 0.441 55 I N 2.411 122.961 120.570 -0.033 0.000 2.404 55 I HA 0.243 4.413 4.170 0.000 0.000 0.293 55 I C -0.694 175.402 176.117 -0.036 0.000 0.992 55 I CA -0.765 60.572 61.300 0.061 0.000 1.149 55 I CB 1.069 39.074 38.000 0.009 0.000 1.315 55 I HN 0.220 nan 8.210 nan 0.000 0.446 56 Y N 3.422 123.828 120.300 0.177 0.000 2.524 56 Y HA 0.683 5.234 4.550 0.000 0.000 0.344 56 Y C 0.271 176.308 175.900 0.228 0.000 1.012 56 Y CA -0.761 57.419 58.100 0.132 0.000 1.068 56 Y CB 2.095 40.577 38.460 0.037 0.000 1.249 56 Y HN 0.552 nan 8.280 nan 0.000 0.468 57 A N 1.772 124.709 122.820 0.195 0.000 2.305 57 A HA 0.614 4.934 4.320 0.000 0.000 0.322 57 A C -0.948 176.513 177.584 -0.205 0.000 1.187 57 A CA -0.300 51.770 52.037 0.055 0.000 0.825 57 A CB 0.049 19.090 19.000 0.069 0.000 1.164 57 A HN 0.748 nan 8.150 nan 0.000 0.498 58 F N 0.290 120.129 119.950 -0.185 0.000 2.661 58 F HA 0.260 4.787 4.527 0.000 0.000 0.306 58 F C 0.658 176.354 175.800 -0.173 0.000 1.094 58 F CA 0.300 58.201 58.000 -0.165 0.000 1.254 58 F CB 0.564 39.488 39.000 -0.127 0.000 1.040 58 F HN 0.598 nan 8.300 nan 0.000 0.562 59 E N -0.207 119.944 120.200 -0.081 0.000 2.367 59 E HA 0.420 4.771 4.350 0.000 0.000 0.273 59 E C -0.479 176.105 176.600 -0.027 0.000 0.903 59 E CA -1.105 55.258 56.400 -0.062 0.000 0.764 59 E CB 2.132 31.792 29.700 -0.067 0.000 1.252 59 E HN -0.007 nan 8.360 nan 0.000 0.446 60 R N 1.275 121.795 120.500 0.033 0.000 2.590 60 R HA 0.275 4.616 4.340 0.000 0.000 0.274 60 R C -0.339 176.004 176.300 0.073 0.000 1.061 60 R CA 0.098 56.257 56.100 0.100 0.000 1.081 60 R CB 0.337 30.695 30.300 0.097 0.000 0.984 60 R HN 0.283 nan 8.270 nan 0.000 0.448 61 L N 1.521 122.804 121.223 0.100 0.000 2.334 61 L HA 0.335 4.675 4.340 0.000 0.000 0.273 61 L C -0.329 176.608 176.870 0.110 0.000 1.013 61 L CA -0.793 54.119 54.840 0.121 0.000 0.816 61 L CB 1.677 43.842 42.059 0.177 0.000 1.278 61 L HN 0.496 nan 8.230 nan 0.000 0.431 62 D N 1.372 121.839 120.400 0.113 0.000 2.462 62 D HA 0.187 4.827 4.640 0.000 0.000 0.245 62 D C 0.760 177.114 176.300 0.089 0.000 1.122 62 D CA -0.455 53.595 54.000 0.084 0.000 0.864 62 D CB 1.378 42.215 40.800 0.062 0.000 1.098 62 D HN 0.381 nan 8.370 nan 0.000 0.541 63 R N 2.392 122.943 120.500 0.085 0.000 2.127 63 R HA -0.165 4.175 4.340 0.000 0.000 0.238 63 R C 0.565 176.890 176.300 0.041 0.000 1.134 63 R CA 1.378 57.521 56.100 0.072 0.000 0.975 63 R CB 0.362 30.706 30.300 0.074 0.000 0.865 63 R HN 0.366 nan 8.270 nan 0.000 0.447 64 E N -0.239 119.983 120.200 0.036 0.000 2.418 64 E HA -0.099 4.251 4.350 0.000 0.000 0.197 64 E C 1.462 178.071 176.600 0.015 0.000 1.026 64 E CA 0.832 57.245 56.400 0.022 0.000 0.862 64 E CB 0.191 29.902 29.700 0.019 0.000 0.799 64 E HN 0.102 nan 8.360 nan 0.000 0.518 65 K N 0.193 120.607 120.400 0.023 0.000 2.078 65 K HA 0.156 4.476 4.320 0.000 0.000 0.203 65 K C 0.173 176.768 176.600 -0.009 0.000 1.043 65 K CA 0.756 57.053 56.287 0.017 0.000 0.960 65 K CB 0.467 32.991 32.500 0.039 0.000 0.761 65 K HN -0.156 nan 8.250 nan 0.000 0.448 66 K N -1.326 119.066 120.400 -0.014 0.000 2.553 66 K HA 0.434 4.755 4.320 0.000 0.000 0.250 66 K C -0.850 175.683 176.600 -0.112 0.000 0.953 66 K CA -0.160 56.055 56.287 -0.119 0.000 0.800 66 K CB 1.750 34.107 32.500 -0.238 0.000 1.243 66 K HN 0.024 nan 8.250 nan 0.000 0.435 67 A N 3.752 126.497 122.820 -0.125 0.000 2.220 67 A HA 0.140 4.461 4.320 0.000 0.000 0.211 67 A C -0.139 177.415 177.584 -0.050 0.000 1.176 67 A CA 0.703 52.713 52.037 -0.046 0.000 0.834 67 A CB -0.102 18.881 19.000 -0.028 0.000 0.868 67 A HN 0.795 nan 8.150 nan 0.000 0.488 68 E N -2.400 117.687 120.200 -0.190 0.000 2.416 68 E HA 0.549 4.899 4.350 0.000 0.000 0.280 68 E C -1.963 174.432 176.600 -0.343 0.000 1.055 68 E CA -0.856 55.467 56.400 -0.128 0.000 0.825 68 E CB 0.677 30.336 29.700 -0.068 0.000 1.312 68 E HN 0.088 nan 8.360 nan 0.000 0.452 69 Y N 0.176 120.430 120.300 -0.076 0.000 2.386 69 Y HA 0.299 4.850 4.550 0.000 0.000 0.334 69 Y C -0.581 175.190 175.900 -0.216 0.000 1.002 69 Y CA -0.860 57.184 58.100 -0.094 0.000 1.068 69 Y CB 2.397 40.825 38.460 -0.053 0.000 1.203 69 Y HN 0.397 nan 8.280 nan 0.000 0.443 70 E N 4.267 124.428 120.200 -0.064 0.000 2.130 70 E HA 0.478 4.828 4.350 0.000 0.000 0.284 70 E C -1.190 175.267 176.600 -0.239 0.000 1.018 70 E CA -0.409 55.890 56.400 -0.169 0.000 0.817 70 E CB 1.178 30.818 29.700 -0.100 0.000 1.078 70 E HN 0.393 nan 8.360 nan 0.000 0.396 71 L N 1.732 122.639 121.223 -0.527 0.000 2.283 71 L HA 0.513 4.853 4.340 0.000 0.000 0.259 71 L C -0.114 176.499 176.870 -0.428 0.000 1.027 71 L CA -0.562 53.958 54.840 -0.533 0.000 0.828 71 L CB 2.319 43.905 42.059 -0.789 0.000 1.380 71 L HN 0.341 nan 8.230 nan 0.000 0.425 72 T N 0.531 115.036 114.554 -0.082 0.000 2.881 72 T HA 0.783 5.133 4.350 0.000 0.000 0.290 72 T C -0.818 174.032 174.700 0.250 0.000 1.000 72 T CA -0.585 61.565 62.100 0.084 0.000 0.978 72 T CB 1.738 70.625 68.868 0.032 0.000 0.997 72 T HN 0.678 nan 8.240 nan 0.000 0.443 73 A N 3.372 126.347 122.820 0.258 0.000 2.312 73 A HA 0.797 5.117 4.320 0.000 0.000 0.326 73 A C -0.349 177.200 177.584 -0.058 0.000 1.172 73 A CA -0.612 51.571 52.037 0.243 0.000 0.821 73 A CB 0.602 19.709 19.000 0.179 0.000 1.166 73 A HN 0.959 nan 8.150 nan 0.000 0.493 74 H N 0.164 119.329 119.070 0.159 0.000 2.927 74 H HA 0.698 5.254 4.556 0.000 0.000 0.316 74 H C -1.343 174.021 175.328 0.061 0.000 1.403 74 H CA -0.651 55.455 56.048 0.097 0.000 1.288 74 H CB 2.117 31.921 29.762 0.070 0.000 1.944 74 H HN 0.592 nan 8.280 nan 0.000 0.629 75 I N 1.942 122.585 120.570 0.122 0.000 2.586 75 I HA 0.214 4.384 4.170 0.000 0.000 0.288 75 I C -1.704 174.390 176.117 -0.037 0.000 1.147 75 I CA -0.623 60.640 61.300 -0.062 0.000 1.047 75 I CB 1.171 39.034 38.000 -0.227 0.000 1.244 75 I HN 0.303 nan 8.210 nan 0.000 0.429 76 I N 6.265 126.808 120.570 -0.045 0.000 2.465 76 I HA 0.312 4.482 4.170 0.000 0.000 0.291 76 I C -0.301 175.796 176.117 -0.033 0.000 1.014 76 I CA -0.466 60.823 61.300 -0.020 0.000 1.093 76 I CB 1.668 39.665 38.000 -0.006 0.000 1.267 76 I HN 0.526 nan 8.210 nan 0.000 0.431 77 D N 6.306 126.690 120.400 -0.027 0.000 2.342 77 D HA 0.052 4.693 4.640 0.000 0.000 0.260 77 D C 1.404 177.693 176.300 -0.018 0.000 1.278 77 D CA -0.106 53.877 54.000 -0.027 0.000 0.910 77 D CB 0.901 41.687 40.800 -0.024 0.000 1.079 77 D HN 0.520 nan 8.370 nan 0.000 0.496 78 R N 3.420 123.911 120.500 -0.016 0.000 2.307 78 R HA 0.021 4.361 4.340 0.000 0.000 0.199 78 R C 1.367 177.663 176.300 -0.007 0.000 1.000 78 R CA 0.187 56.284 56.100 -0.005 0.000 1.023 78 R CB 0.114 30.418 30.300 0.007 0.000 0.908 78 R HN 0.274 nan 8.270 nan 0.000 0.473 79 R N 1.443 121.935 120.500 -0.014 0.000 2.066 79 R HA -0.071 4.269 4.340 0.000 0.000 0.232 79 R C 0.847 177.142 176.300 -0.009 0.000 1.131 79 R CA 1.925 58.017 56.100 -0.013 0.000 0.955 79 R CB -0.184 30.107 30.300 -0.016 0.000 0.851 79 R HN 0.492 nan 8.270 nan 0.000 0.432 80 N N -1.689 117.005 118.700 -0.010 0.000 2.118 80 N HA 0.010 4.750 4.740 0.000 0.000 0.226 80 N C -0.374 175.132 175.510 -0.007 0.000 1.305 80 N CA -0.241 52.804 53.050 -0.008 0.000 0.890 80 N CB 0.155 38.637 38.487 -0.008 0.000 1.118 80 N HN -0.019 nan 8.380 nan 0.000 0.511 81 N N 0.401 119.097 118.700 -0.008 0.000 2.741 81 N HA -0.220 4.520 4.740 0.000 0.000 0.250 81 N C -0.689 174.818 175.510 -0.006 0.000 1.115 81 N CA 0.539 53.584 53.050 -0.008 0.000 0.724 81 N CB -0.775 37.707 38.487 -0.008 0.000 1.090 81 N HN 0.614 nan 8.380 nan 0.000 0.558 82 R N 0.729 121.226 120.500 -0.005 0.000 2.390 82 R HA 0.247 4.587 4.340 0.000 0.000 0.291 82 R C -0.241 176.062 176.300 0.004 0.000 1.070 82 R CA -0.119 55.981 56.100 -0.000 0.000 1.014 82 R CB 0.574 30.873 30.300 -0.002 0.000 1.007 82 R HN -0.042 nan 8.270 nan 0.000 0.466 83 S N 4.846 120.556 115.700 0.017 0.000 2.488 83 S HA 0.080 4.550 4.470 0.000 0.000 0.278 83 S C 0.719 175.332 174.600 0.022 0.000 1.259 83 S CA -0.610 57.611 58.200 0.035 0.000 1.061 83 S CB 0.961 64.202 63.200 0.067 0.000 0.910 83 S HN 0.480 nan 8.310 nan 0.000 0.491 84 L N 2.383 123.613 121.223 0.011 0.000 2.477 84 L HA 0.350 4.690 4.340 0.000 0.000 0.220 84 L C 0.989 177.859 176.870 0.000 0.000 1.106 84 L CA 1.185 56.022 54.840 -0.005 0.000 0.851 84 L CB -0.459 41.583 42.059 -0.029 0.000 0.994 84 L HN 0.541 nan 8.230 nan 0.000 0.462 85 E N -0.452 119.756 120.200 0.014 0.000 2.416 85 E HA 0.424 4.774 4.350 0.000 0.000 0.273 85 E C -2.422 174.192 176.600 0.024 0.000 0.935 85 E CA -1.837 54.572 56.400 0.014 0.000 0.784 85 E CB 1.639 31.344 29.700 0.009 0.000 1.301 85 E HN -0.170 nan 8.360 nan 0.000 0.454 86 P HA 0.176 nan 4.420 nan 0.000 0.269 86 P C -2.390 174.895 177.300 -0.026 0.000 1.209 86 P CA -0.905 62.199 63.100 0.007 0.000 0.776 86 P CB -0.424 31.280 31.700 0.007 0.000 0.876 87 P HA 0.101 nan 4.420 nan 0.000 0.272 87 P C -0.500 176.731 177.300 -0.115 0.000 1.240 87 P CA -0.116 62.842 63.100 -0.236 0.000 0.791 87 P CB 0.557 32.036 31.700 -0.369 0.000 0.978 88 S N 0.116 115.761 115.700 -0.091 0.000 2.756 88 S HA 0.275 4.746 4.470 0.000 0.000 0.303 88 S C -0.482 174.194 174.600 0.126 0.000 1.135 88 S CA -0.815 57.402 58.200 0.028 0.000 1.066 88 S CB 0.200 63.426 63.200 0.044 0.000 1.008 88 S HN 0.212 nan 8.310 nan 0.000 0.482 89 K N 3.379 123.839 120.400 0.100 0.000 2.326 89 K HA 0.451 4.772 4.320 0.000 0.000 0.275 89 K C -0.418 176.317 176.600 0.226 0.000 1.018 89 K CA 0.038 56.389 56.287 0.107 0.000 0.962 89 K CB 0.375 32.896 32.500 0.034 0.000 0.953 89 K HN 0.579 nan 8.250 nan 0.000 0.475 90 F N -0.301 119.637 119.950 -0.020 0.000 2.711 90 F HA 0.615 5.142 4.527 0.000 0.000 0.313 90 F C -1.336 174.435 175.800 -0.047 0.000 1.141 90 F CA -1.372 56.610 58.000 -0.029 0.000 0.941 90 F CB 0.874 39.853 39.000 -0.036 0.000 1.349 90 F HN 0.221 nan 8.300 nan 0.000 0.464 91 I N 2.549 123.108 120.570 -0.019 0.000 2.465 91 I HA 0.422 4.592 4.170 0.000 0.000 0.291 91 I C -0.875 175.185 176.117 -0.095 0.000 1.014 91 I CA -0.776 60.437 61.300 -0.145 0.000 1.093 91 I CB 2.119 40.070 38.000 -0.082 0.000 1.267 91 I HN 0.516 nan 8.210 nan 0.000 0.431 92 I N 6.707 127.169 120.570 -0.180 0.000 2.312 92 I HA 0.216 4.387 4.170 0.000 0.000 0.291 92 I C 0.024 176.100 176.117 -0.069 0.000 1.031 92 I CA -0.534 60.658 61.300 -0.179 0.000 1.293 92 I CB 0.413 38.138 38.000 -0.459 0.000 1.403 92 I HN 0.338 nan 8.210 nan 0.000 0.484 93 K N 5.948 126.273 120.400 -0.125 0.000 2.183 93 K HA 0.436 4.756 4.320 0.000 0.000 0.274 93 K C -0.729 175.923 176.600 0.087 0.000 1.009 93 K CA -0.652 55.624 56.287 -0.019 0.000 0.888 93 K CB 2.377 34.852 32.500 -0.041 0.000 1.078 93 K HN 0.271 nan 8.250 nan 0.000 0.459 94 V N 2.812 122.810 119.914 0.140 0.000 2.385 94 V HA 0.090 4.210 4.120 0.000 0.000 0.269 94 V C 0.230 176.405 176.094 0.134 0.000 1.043 94 V CA -0.532 61.870 62.300 0.170 0.000 0.906 94 V CB 1.107 33.056 31.823 0.210 0.000 0.995 94 V HN 0.661 nan 8.190 nan 0.000 0.467 95 S N 3.517 119.299 115.700 0.135 0.000 2.523 95 S HA 0.181 4.651 4.470 0.000 0.000 0.275 95 S C -0.095 174.564 174.600 0.100 0.000 1.281 95 S CA -0.422 57.844 58.200 0.111 0.000 1.050 95 S CB 0.774 64.033 63.200 0.099 0.000 0.937 95 S HN 0.873 nan 8.310 nan 0.000 0.492 96 D N 2.012 122.471 120.400 0.100 0.000 2.389 96 D HA 0.295 4.935 4.640 0.000 0.000 0.247 96 D C 0.092 176.509 176.300 0.195 0.000 1.128 96 D CA -0.264 53.820 54.000 0.139 0.000 0.884 96 D CB 0.349 41.247 40.800 0.164 0.000 1.194 96 D HN 0.496 nan 8.370 nan 0.000 0.441 97 I N 0.207 120.850 120.570 0.122 0.000 2.707 97 I HA 0.482 4.652 4.170 0.000 0.000 0.309 97 I C -0.097 175.936 176.117 -0.140 0.000 1.001 97 I CA -1.137 60.191 61.300 0.046 0.000 1.129 97 I CB 1.466 39.468 38.000 0.002 0.000 1.308 97 I HN 0.096 nan 8.210 nan 0.000 0.466 98 N N 3.051 121.468 118.700 -0.471 0.000 2.549 98 N HA 0.086 4.826 4.740 0.000 0.000 0.267 98 N C -0.376 175.006 175.510 -0.214 0.000 1.182 98 N CA -0.113 52.630 53.050 -0.512 0.000 1.019 98 N CB -0.033 38.041 38.487 -0.688 0.000 1.380 98 N HN 0.746 nan 8.380 nan 0.000 0.505 99 D N 0.178 120.504 120.400 -0.124 0.000 2.513 99 D HA 0.106 4.746 4.640 0.000 0.000 0.222 99 D C -0.803 175.467 176.300 -0.050 0.000 1.210 99 D CA -0.282 53.676 54.000 -0.070 0.000 0.825 99 D CB -0.481 40.295 40.800 -0.040 0.000 1.037 99 D HN 0.223 nan 8.370 nan 0.000 0.506 100 N N 0.216 118.882 118.700 -0.057 0.000 2.238 100 N HA 0.644 5.385 4.740 0.000 0.000 0.302 100 N C -1.062 174.414 175.510 -0.056 0.000 1.072 100 N CA -0.677 52.347 53.050 -0.043 0.000 0.792 100 N CB 2.269 40.739 38.487 -0.028 0.000 1.425 100 N HN 0.172 nan 8.380 nan 0.000 0.478 101 A N 1.704 124.494 122.820 -0.051 0.000 2.282 101 A HA 0.720 5.040 4.320 0.000 0.000 0.319 101 A C -2.457 175.077 177.584 -0.083 0.000 1.121 101 A CA -1.563 50.434 52.037 -0.066 0.000 0.836 101 A CB 0.220 19.189 19.000 -0.050 0.000 1.146 101 A HN 0.453 nan 8.150 nan 0.000 0.494 102 P HA 0.377 nan 4.420 nan 0.000 0.271 102 P C -1.020 176.172 177.300 -0.181 0.000 1.216 102 P CA 0.403 63.392 63.100 -0.186 0.000 0.776 102 P CB 0.389 31.905 31.700 -0.307 0.000 0.881 103 I N 2.937 123.420 120.570 -0.144 0.000 2.498 103 I HA 0.331 4.501 4.170 0.000 0.000 0.290 103 I C 0.257 176.349 176.117 -0.043 0.000 1.032 103 I CA -0.883 60.383 61.300 -0.056 0.000 1.073 103 I CB 1.062 39.072 38.000 0.018 0.000 1.251 103 I HN 0.194 nan 8.210 nan 0.000 0.426 104 F N 4.125 124.154 119.950 0.131 0.000 2.539 104 F HA 0.007 4.534 4.527 0.000 0.000 0.340 104 F C 1.582 177.487 175.800 0.175 0.000 1.185 104 F CA 0.064 58.202 58.000 0.229 0.000 1.333 104 F CB 0.692 39.892 39.000 0.333 0.000 1.152 104 F HN 0.349 nan 8.300 nan 0.000 0.602 105 V N -1.373 118.812 119.914 0.451 0.000 3.406 105 V HA 0.142 4.262 4.120 0.000 0.000 0.263 105 V C 0.044 176.159 176.094 0.034 0.000 1.172 105 V CA 0.754 63.181 62.300 0.212 0.000 1.140 105 V CB -0.824 31.121 31.823 0.204 0.000 0.784 105 V HN 0.776 nan 8.190 nan 0.000 0.467 106 Q N -0.741 118.987 119.800 -0.120 0.000 2.377 106 Q HA 0.419 4.759 4.340 0.000 0.000 0.279 106 Q C -0.002 175.795 176.000 -0.337 0.000 1.049 106 Q CA -0.734 54.825 55.803 -0.406 0.000 0.825 106 Q CB 2.452 30.644 28.738 -0.910 0.000 1.401 106 Q HN 0.010 nan 8.270 nan 0.000 0.404 107 K N 0.952 121.222 120.400 -0.217 0.000 2.057 107 K HA 0.064 4.384 4.320 0.000 0.000 0.207 107 K C 0.024 176.518 176.600 -0.177 0.000 1.049 107 K CA 1.493 57.700 56.287 -0.132 0.000 0.931 107 K CB 0.323 32.770 32.500 -0.087 0.000 0.714 107 K HN 0.544 nan 8.250 nan 0.000 0.440 108 I N 1.069 121.480 120.570 -0.264 0.000 2.447 108 I HA 0.247 4.417 4.170 0.000 0.000 0.287 108 I C -0.982 174.940 176.117 -0.325 0.000 1.023 108 I CA -0.993 60.192 61.300 -0.191 0.000 1.083 108 I CB 1.549 39.484 38.000 -0.108 0.000 1.245 108 I HN -0.161 nan 8.210 nan 0.000 0.434 109 F N 4.198 124.087 119.950 -0.102 0.000 2.399 109 F HA 0.474 5.001 4.527 0.000 0.000 0.328 109 F C 0.548 176.291 175.800 -0.096 0.000 1.084 109 F CA -0.572 57.373 58.000 -0.092 0.000 1.053 109 F CB 0.978 39.911 39.000 -0.111 0.000 1.209 109 F HN 0.372 nan 8.300 nan 0.000 0.502 110 N N 0.466 119.228 118.700 0.103 0.000 2.258 110 N HA 0.678 5.418 4.740 0.000 0.000 0.299 110 N C -0.498 175.013 175.510 0.002 0.000 1.047 110 N CA -0.481 52.582 53.050 0.021 0.000 0.814 110 N CB 2.374 40.860 38.487 -0.002 0.000 1.413 110 N HN 0.845 nan 8.380 nan 0.000 0.478 111 G N -0.449 108.327 108.800 -0.040 0.000 2.727 111 G HA2 0.648 4.609 3.960 0.000 0.000 0.289 111 G HA3 0.648 4.609 3.960 0.000 0.000 0.289 111 G C -1.422 173.452 174.900 -0.044 0.000 1.418 111 G CA -0.452 44.616 45.100 -0.053 0.000 0.818 111 G HN 0.531 nan 8.290 nan 0.000 0.486 112 S N -2.263 113.419 115.700 -0.029 0.000 2.579 112 S HA 0.813 5.283 4.470 0.000 0.000 0.272 112 S C -1.695 172.917 174.600 0.020 0.000 1.141 112 S CA -0.714 57.488 58.200 0.003 0.000 0.843 112 S CB 1.932 65.138 63.200 0.010 0.000 1.122 112 S HN 1.822 nan 8.310 nan 0.000 0.468 113 V N 1.674 121.623 119.914 0.059 0.000 2.969 113 V HA 0.659 4.779 4.120 0.000 0.000 0.304 113 V C -2.965 173.176 176.094 0.078 0.000 1.192 113 V CA -2.040 60.303 62.300 0.073 0.000 0.962 113 V CB 2.456 34.350 31.823 0.118 0.000 1.045 113 V HN 0.889 nan 8.190 nan 0.000 0.428 114 P HA 0.206 nan 4.420 nan 0.000 0.268 114 P C -0.795 176.543 177.300 0.064 0.000 1.205 114 P CA -0.019 63.114 63.100 0.054 0.000 0.771 114 P CB 0.296 32.020 31.700 0.040 0.000 0.858 115 E N 3.771 124.009 120.200 0.062 0.000 2.438 115 E HA 0.032 4.382 4.350 0.000 0.000 0.261 115 E C 0.120 176.748 176.600 0.046 0.000 1.103 115 E CA -0.425 56.013 56.400 0.064 0.000 0.959 115 E CB -0.136 29.599 29.700 0.058 0.000 0.958 115 E HN 0.281 nan 8.360 nan 0.000 0.447 116 M N -0.797 118.827 119.600 0.040 0.000 2.762 116 M HA -0.199 4.281 4.480 0.000 0.000 0.190 116 M C -0.593 175.720 176.300 0.023 0.000 0.586 116 M CA 0.703 56.019 55.300 0.027 0.000 0.620 116 M CB -3.132 29.483 32.600 0.024 0.000 2.269 116 M HN 0.550 nan 8.290 nan 0.000 0.563 117 S N 0.499 116.216 115.700 0.029 0.000 2.572 117 S HA 0.303 4.773 4.470 0.000 0.000 0.279 117 S C 0.918 175.530 174.600 0.020 0.000 1.341 117 S CA -0.603 57.615 58.200 0.030 0.000 1.043 117 S CB 1.332 64.559 63.200 0.046 0.000 0.887 117 S HN 0.440 nan 8.310 nan 0.000 0.516 118 R N 0.918 121.430 120.500 0.020 0.000 2.587 118 R HA -0.088 4.252 4.340 0.000 0.000 0.268 118 R C 0.054 176.361 176.300 0.012 0.000 0.978 118 R CA -0.328 55.780 56.100 0.013 0.000 1.097 118 R CB -0.034 30.277 30.300 0.018 0.000 0.917 118 R HN 0.526 nan 8.270 nan 0.000 0.414 119 L N 3.934 125.152 121.223 -0.007 0.000 2.559 119 L HA 0.070 4.411 4.340 0.000 0.000 0.282 119 L C 1.035 177.908 176.870 0.004 0.000 1.232 119 L CA 2.088 56.918 54.840 -0.017 0.000 0.885 119 L CB 0.503 42.541 42.059 -0.036 0.000 1.131 119 L HN 0.920 nan 8.230 nan 0.000 0.498 120 G N 2.022 110.842 108.800 0.033 0.000 2.137 120 G HA2 -0.249 3.711 3.960 0.000 0.000 0.237 120 G HA3 -0.249 3.711 3.960 0.000 0.000 0.237 120 G C 0.355 175.389 174.900 0.224 0.000 1.002 120 G CA 0.209 45.340 45.100 0.051 0.000 0.702 120 G HN 0.896 nan 8.290 nan 0.000 0.515 121 T N 1.210 115.890 114.554 0.210 0.000 2.779 121 T HA 0.472 4.822 4.350 0.000 0.000 0.296 121 T C 0.801 175.650 174.700 0.248 0.000 0.938 121 T CA 0.735 62.957 62.100 0.204 0.000 1.119 121 T CB 1.437 70.374 68.868 0.114 0.000 0.891 121 T HN 0.670 nan 8.240 nan 0.000 0.526 122 S N 2.809 118.617 115.700 0.181 0.000 2.533 122 S HA 0.149 4.619 4.470 0.000 0.000 0.282 122 S C 1.075 175.589 174.600 -0.142 0.000 1.304 122 S CA -0.697 57.397 58.200 -0.176 0.000 1.063 122 S CB 0.238 63.351 63.200 -0.144 0.000 0.881 122 S HN 0.479 nan 8.310 nan 0.000 0.493 123 V N 3.715 123.493 119.914 -0.226 0.000 2.743 123 V HA 0.340 4.460 4.120 0.000 0.000 0.237 123 V C 1.162 177.158 176.094 -0.163 0.000 1.113 123 V CA 0.874 63.099 62.300 -0.126 0.000 1.141 123 V CB 0.215 31.983 31.823 -0.092 0.000 0.873 123 V HN 0.892 nan 8.190 nan 0.000 0.486 124 T N -0.856 113.555 114.554 -0.237 0.000 2.733 124 T HA 0.349 4.699 4.350 0.000 0.000 0.312 124 T C -2.032 172.506 174.700 -0.271 0.000 1.590 124 T CA -0.620 61.358 62.100 -0.203 0.000 1.005 124 T CB 1.944 70.718 68.868 -0.158 0.000 1.528 124 T HN 0.207 nan 8.240 nan 0.000 0.496 125 K N 2.075 122.337 120.400 -0.230 0.000 2.345 125 K HA 0.724 5.044 4.320 0.000 0.000 0.255 125 K C -0.479 175.901 176.600 -0.367 0.000 0.934 125 K CA -0.740 55.378 56.287 -0.281 0.000 0.801 125 K CB 1.488 33.872 32.500 -0.193 0.000 1.137 125 K HN 0.558 nan 8.250 nan 0.000 0.424 126 V N -0.054 119.535 119.914 -0.541 0.000 2.850 126 V HA 0.737 4.857 4.120 0.000 0.000 0.315 126 V C -0.723 175.147 176.094 -0.372 0.000 1.064 126 V CA -0.323 61.475 62.300 -0.836 0.000 0.979 126 V CB 1.765 32.964 31.823 -1.040 0.000 1.039 126 V HN 0.782 nan 8.190 nan 0.000 0.452 127 T N 2.220 116.769 114.554 -0.008 0.000 3.071 127 T HA 0.795 5.145 4.350 0.000 0.000 0.311 127 T C -0.423 174.458 174.700 0.303 0.000 1.042 127 T CA 0.093 62.313 62.100 0.201 0.000 1.028 127 T CB 1.379 70.353 68.868 0.178 0.000 1.068 127 T HN 1.407 nan 8.240 nan 0.000 0.451 128 A N 2.902 125.773 122.820 0.086 0.000 2.355 128 A HA 0.836 5.156 4.320 0.000 0.000 0.324 128 A C -0.572 176.945 177.584 -0.111 0.000 1.117 128 A CA -0.845 51.038 52.037 -0.257 0.000 0.785 128 A CB 1.051 19.514 19.000 -0.895 0.000 1.254 128 A HN 0.797 nan 8.150 nan 0.000 0.453 129 E N 0.984 121.136 120.200 -0.080 0.000 2.212 129 E HA 0.398 4.748 4.350 0.000 0.000 0.268 129 E C -1.554 175.006 176.600 -0.066 0.000 0.902 129 E CA -0.746 55.628 56.400 -0.043 0.000 0.779 129 E CB 2.277 31.977 29.700 0.001 0.000 1.172 129 E HN 0.596 nan 8.360 nan 0.000 0.409 130 D N 1.498 121.864 120.400 -0.057 0.000 2.408 130 D HA 0.264 4.904 4.640 0.000 0.000 0.243 130 D C -0.060 176.227 176.300 -0.023 0.000 1.075 130 D CA -0.484 53.484 54.000 -0.054 0.000 0.832 130 D CB 1.855 42.616 40.800 -0.065 0.000 1.162 130 D HN 0.525 nan 8.370 nan 0.000 0.515 131 A N 4.043 126.853 122.820 -0.017 0.000 2.206 131 A HA -0.004 4.316 4.320 0.000 0.000 0.211 131 A C 0.799 178.389 177.584 0.009 0.000 1.158 131 A CA 0.368 52.403 52.037 -0.003 0.000 0.761 131 A CB -0.009 18.989 19.000 -0.002 0.000 0.801 131 A HN 0.550 nan 8.150 nan 0.000 0.473 132 D N 0.499 120.907 120.400 0.014 0.000 2.372 132 D HA 0.088 4.728 4.640 0.000 0.000 0.243 132 D C -0.407 175.927 176.300 0.057 0.000 1.297 132 D CA 0.009 54.037 54.000 0.047 0.000 0.958 132 D CB 0.297 41.133 40.800 0.061 0.000 1.114 132 D HN 0.163 nan 8.370 nan 0.000 0.496 133 D N 0.264 120.715 120.400 0.085 0.000 2.317 133 D HA 0.078 4.718 4.640 0.000 0.000 0.252 133 D C -1.697 174.615 176.300 0.021 0.000 1.174 133 D CA -1.744 52.281 54.000 0.042 0.000 0.866 133 D CB 1.229 42.048 40.800 0.032 0.000 1.127 133 D HN -0.016 nan 8.370 nan 0.000 0.467 134 P HA -0.018 nan 4.420 nan 0.000 0.245 134 P C 0.793 178.078 177.300 -0.026 0.000 1.212 134 P CA 0.546 63.643 63.100 -0.004 0.000 0.774 134 P CB 0.061 31.759 31.700 -0.003 0.000 0.999 135 T N -3.922 110.609 114.554 -0.040 0.000 3.069 135 T HA 0.193 4.543 4.350 0.000 0.000 0.252 135 T C 0.699 175.342 174.700 -0.095 0.000 1.053 135 T CA -0.123 61.944 62.100 -0.056 0.000 0.964 135 T CB -0.445 68.395 68.868 -0.047 0.000 1.005 135 T HN -0.216 nan 8.240 nan 0.000 0.532 136 V N 1.484 121.312 119.914 -0.143 0.000 3.109 136 V HA 0.718 4.838 4.120 0.000 0.000 0.317 136 V C 0.865 176.792 176.094 -0.278 0.000 1.074 136 V CA -1.309 60.819 62.300 -0.287 0.000 1.033 136 V CB 1.124 32.646 31.823 -0.502 0.000 1.111 136 V HN 0.471 nan 8.190 nan 0.000 0.458 137 A N 1.865 124.499 122.820 -0.310 0.000 2.639 137 A HA 0.498 4.819 4.320 0.000 0.000 0.295 137 A C 1.424 178.981 177.584 -0.045 0.000 1.443 137 A CA 0.594 52.547 52.037 -0.138 0.000 1.117 137 A CB -1.342 17.605 19.000 -0.090 0.000 1.098 137 A HN 2.097 nan 8.150 nan 0.000 0.552 138 G N 1.301 110.099 108.800 -0.002 0.000 2.199 138 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 138 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 138 G C 0.827 175.805 174.900 0.130 0.000 0.982 138 G CA 0.771 45.907 45.100 0.059 0.000 0.632 138 G HN 0.879 nan 8.290 nan 0.000 0.529 139 H N 0.051 119.105 119.070 -0.026 0.000 2.421 139 H HA 0.176 4.732 4.556 0.000 0.000 0.298 139 H C 2.495 177.801 175.328 -0.036 0.000 1.087 139 H CA 1.093 57.125 56.048 -0.027 0.000 1.330 139 H CB 0.208 29.958 29.762 -0.020 0.000 1.388 139 H HN 0.610 nan 8.280 nan 0.000 0.526 140 A N 0.813 123.688 122.820 0.092 0.000 2.594 140 A HA 0.159 4.479 4.320 0.000 0.000 0.287 140 A C 0.215 177.794 177.584 -0.009 0.000 1.227 140 A CA -0.292 51.758 52.037 0.022 0.000 0.952 140 A CB 0.181 19.194 19.000 0.021 0.000 1.161 140 A HN 0.023 nan 8.150 nan 0.000 0.524 141 T N 1.284 115.834 114.554 -0.006 0.000 2.737 141 T HA 0.415 4.766 4.350 0.000 0.000 0.296 141 T C -0.049 174.607 174.700 -0.073 0.000 0.922 141 T CA 0.171 62.257 62.100 -0.024 0.000 1.079 141 T CB 0.943 69.806 68.868 -0.009 0.000 0.892 141 T HN 0.082 nan 8.240 nan 0.000 0.514 142 V N 4.707 124.556 119.914 -0.108 0.000 2.472 142 V HA 0.670 4.790 4.120 0.000 0.000 0.290 142 V C 0.660 176.586 176.094 -0.281 0.000 1.037 142 V CA -0.847 61.299 62.300 -0.256 0.000 0.908 142 V CB 1.638 33.258 31.823 -0.338 0.000 0.985 142 V HN 1.059 nan 8.190 nan 0.000 0.454 143 T N 1.317 115.648 114.554 -0.373 0.000 2.916 143 T HA 0.790 5.140 4.350 0.000 0.000 0.292 143 T C -1.252 173.204 174.700 -0.407 0.000 1.055 143 T CA -0.671 61.288 62.100 -0.236 0.000 1.009 143 T CB 1.739 70.561 68.868 -0.076 0.000 1.118 143 T HN 0.354 nan 8.240 nan 0.000 0.497 144 Y N -0.081 120.236 120.300 0.029 0.000 2.512 144 Y HA 0.675 5.225 4.550 0.000 0.000 0.348 144 Y C 0.056 176.001 175.900 0.074 0.000 0.990 144 Y CA -0.928 57.212 58.100 0.067 0.000 1.033 144 Y CB 2.587 41.095 38.460 0.080 0.000 1.259 144 Y HN 0.856 nan 8.280 nan 0.000 0.461 145 Q N 2.440 122.388 119.800 0.246 0.000 2.345 145 Q HA 0.580 4.920 4.340 0.000 0.000 0.275 145 Q C -1.830 174.267 176.000 0.161 0.000 1.063 145 Q CA -0.712 55.190 55.803 0.165 0.000 0.819 145 Q CB 2.056 30.860 28.738 0.111 0.000 1.356 145 Q HN 0.787 nan 8.270 nan 0.000 0.418 146 I N 5.682 126.328 120.570 0.127 0.000 2.325 146 I HA 0.159 4.329 4.170 0.000 0.000 0.291 146 I C 1.051 177.225 176.117 0.094 0.000 1.019 146 I CA -0.069 61.296 61.300 0.108 0.000 1.302 146 I CB 0.918 38.986 38.000 0.113 0.000 1.401 146 I HN 0.699 nan 8.210 nan 0.000 0.485 147 I N 2.481 123.104 120.570 0.087 0.000 4.139 147 I HA 0.344 4.515 4.170 0.000 0.000 0.335 147 I C 0.435 176.598 176.117 0.076 0.000 1.327 147 I CA -0.029 61.316 61.300 0.076 0.000 1.112 147 I CB 0.215 38.258 38.000 0.072 0.000 1.058 147 I HN 0.429 nan 8.210 nan 0.000 0.396 148 K N 1.470 121.923 120.400 0.088 0.000 2.565 148 K HA 0.524 4.845 4.320 0.000 0.000 0.249 148 K C 0.259 176.951 176.600 0.154 0.000 0.958 148 K CA 0.026 56.377 56.287 0.107 0.000 0.806 148 K CB 1.696 34.250 32.500 0.090 0.000 1.194 148 K HN 0.279 nan 8.250 nan 0.000 0.434 149 G N 3.079 112.003 108.800 0.207 0.000 2.144 149 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 149 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 149 G C 0.465 175.530 174.900 0.275 0.000 0.988 149 G CA 0.167 45.471 45.100 0.339 0.000 0.659 149 G HN 0.664 nan 8.290 nan 0.000 0.522 150 N N 0.554 119.338 118.700 0.141 0.000 2.453 150 N HA 0.003 4.743 4.740 0.000 0.000 0.183 150 N C 1.884 177.369 175.510 -0.041 0.000 1.041 150 N CA 1.490 54.585 53.050 0.074 0.000 0.900 150 N CB -0.030 38.490 38.487 0.055 0.000 0.961 150 N HN 0.664 nan 8.380 nan 0.000 0.443 151 E N -1.519 118.583 120.200 -0.162 0.000 2.274 151 E HA -0.071 4.279 4.350 0.000 0.000 0.194 151 E C 0.874 177.085 176.600 -0.648 0.000 0.996 151 E CA 0.949 57.085 56.400 -0.440 0.000 0.840 151 E CB -0.110 29.189 29.700 -0.669 0.000 0.772 151 E HN 0.575 nan 8.360 nan 0.000 0.491 152 Y N -1.832 118.358 120.300 -0.185 0.000 2.522 152 Y HA 0.284 4.834 4.550 0.000 0.000 0.277 152 Y C 0.212 175.543 175.900 -0.948 0.000 1.104 152 Y CA -0.213 57.551 58.100 -0.559 0.000 1.260 152 Y CB 0.653 38.716 38.460 -0.662 0.000 1.151 152 Y HN -0.145 nan 8.280 nan 0.000 0.539 153 F N -0.620 119.329 119.950 -0.000 0.000 2.601 153 F HA 0.492 5.019 4.527 0.000 0.000 0.309 153 F C 0.005 175.822 175.800 0.028 0.000 1.089 153 F CA -1.387 56.615 58.000 0.003 0.000 0.940 153 F CB 1.735 40.722 39.000 -0.021 0.000 1.273 153 F HN -0.333 nan 8.300 nan 0.000 0.450 154 T N -0.901 113.802 114.554 0.248 0.000 2.942 154 T HA 0.826 5.177 4.350 0.000 0.000 0.289 154 T C -1.378 173.472 174.700 0.249 0.000 1.044 154 T CA -0.911 61.307 62.100 0.196 0.000 1.023 154 T CB 1.936 70.881 68.868 0.129 0.000 1.123 154 T HN 0.640 nan 8.240 nan 0.000 0.512 155 V N 1.768 121.800 119.914 0.197 0.000 2.789 155 V HA 0.597 4.718 4.120 0.000 0.000 0.311 155 V C -1.270 174.943 176.094 0.198 0.000 1.073 155 V CA -0.775 61.632 62.300 0.178 0.000 0.921 155 V CB 1.836 33.714 31.823 0.092 0.000 1.009 155 V HN 1.249 nan 8.190 nan 0.000 0.426 156 D N 3.107 123.647 120.400 0.233 0.000 2.466 156 D HA 0.280 4.920 4.640 0.000 0.000 0.262 156 D C 0.236 176.640 176.300 0.173 0.000 1.177 156 D CA -0.410 53.705 54.000 0.192 0.000 1.035 156 D CB 0.760 41.699 40.800 0.233 0.000 1.105 156 D HN 0.421 nan 8.370 nan 0.000 0.551 157 D N -1.033 119.474 120.400 0.179 0.000 2.336 157 D HA 0.029 4.669 4.640 0.000 0.000 0.229 157 D C 0.712 177.193 176.300 0.302 0.000 1.061 157 D CA 0.302 54.464 54.000 0.271 0.000 0.875 157 D CB 0.089 40.985 40.800 0.159 0.000 0.904 157 D HN 0.216 nan 8.370 nan 0.000 0.525 158 S N -0.832 114.957 115.700 0.148 0.000 2.575 158 S HA 0.226 4.696 4.470 0.000 0.000 0.215 158 S C 1.600 176.059 174.600 -0.235 0.000 0.966 158 S CA 0.457 58.696 58.200 0.064 0.000 0.911 158 S CB 0.730 63.952 63.200 0.036 0.000 0.780 158 S HN 0.440 nan 8.310 nan 0.000 0.514 159 G N 1.092 109.536 108.800 -0.593 0.000 2.157 159 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 159 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 159 G C 0.109 174.702 174.900 -0.513 0.000 0.979 159 G CA 0.048 44.497 45.100 -1.086 0.000 0.650 159 G HN 0.406 nan 8.290 nan 0.000 0.529 160 V N 2.690 122.427 119.914 -0.295 0.000 2.508 160 V HA 0.396 4.516 4.120 0.000 0.000 0.281 160 V C 0.987 176.847 176.094 -0.390 0.000 1.041 160 V CA -0.455 61.630 62.300 -0.358 0.000 1.016 160 V CB 1.288 32.907 31.823 -0.339 0.000 0.984 160 V HN 0.260 nan 8.190 nan 0.000 0.478 161 I N 5.479 125.760 120.570 -0.481 0.000 2.353 161 I HA 0.495 4.665 4.170 0.000 0.000 0.293 161 I C -0.352 175.510 176.117 -0.425 0.000 0.992 161 I CA 0.076 61.203 61.300 -0.288 0.000 1.268 161 I CB 1.020 38.871 38.000 -0.249 0.000 1.387 161 I HN 0.435 nan 8.210 nan 0.000 0.478 162 F N 2.019 122.026 119.950 0.095 0.000 2.577 162 F HA 0.348 4.875 4.527 0.000 0.000 0.318 162 F C 0.726 176.637 175.800 0.185 0.000 1.065 162 F CA -0.918 57.146 58.000 0.107 0.000 0.929 162 F CB 1.708 40.732 39.000 0.041 0.000 1.237 162 F HN 0.429 nan 8.300 nan 0.000 0.468 163 T N -0.906 113.827 114.554 0.298 0.000 2.928 163 T HA 0.401 4.751 4.350 0.000 0.000 0.305 163 T C 0.629 175.306 174.700 -0.038 0.000 1.035 163 T CA -0.121 61.984 62.100 0.009 0.000 1.145 163 T CB 1.316 70.166 68.868 -0.029 0.000 0.963 163 T HN 0.784 nan 8.240 nan 0.000 0.545 164 A N 3.304 126.002 122.820 -0.203 0.000 2.308 164 A HA 0.353 4.673 4.320 0.000 0.000 0.217 164 A C 0.965 178.454 177.584 -0.159 0.000 1.216 164 A CA -0.255 51.694 52.037 -0.148 0.000 0.864 164 A CB 0.084 18.985 19.000 -0.164 0.000 0.902 164 A HN 0.827 nan 8.150 nan 0.000 0.499 165 R N -2.493 117.901 120.500 -0.176 0.000 2.707 165 R HA 0.563 4.903 4.340 0.000 0.000 0.272 165 R C 0.059 176.305 176.300 -0.090 0.000 1.011 165 R CA 0.061 56.086 56.100 -0.125 0.000 0.893 165 R CB 1.700 31.924 30.300 -0.127 0.000 1.233 165 R HN 0.068 nan 8.270 nan 0.000 0.464 166 A N 0.640 123.428 122.820 -0.053 0.000 2.308 166 A HA -0.004 4.316 4.320 0.000 0.000 0.217 166 A C 0.315 177.890 177.584 -0.015 0.000 1.216 166 A CA 0.486 52.505 52.037 -0.029 0.000 0.864 166 A CB -0.083 18.906 19.000 -0.020 0.000 0.902 166 A HN 0.713 nan 8.150 nan 0.000 0.499 167 D N -0.268 120.124 120.400 -0.013 0.000 2.559 167 D HA 0.203 4.843 4.640 0.000 0.000 0.234 167 D C -0.125 176.193 176.300 0.031 0.000 1.226 167 D CA -0.320 53.687 54.000 0.010 0.000 0.830 167 D CB -0.689 40.120 40.800 0.015 0.000 1.028 167 D HN 0.310 nan 8.370 nan 0.000 0.492 168 L N 0.850 122.084 121.223 0.019 0.000 2.500 168 L HA 0.184 4.524 4.340 0.000 0.000 0.272 168 L C 0.352 177.270 176.870 0.080 0.000 1.149 168 L CA 0.220 55.093 54.840 0.057 0.000 0.897 168 L CB 0.353 42.416 42.059 0.006 0.000 1.178 168 L HN 0.040 nan 8.230 nan 0.000 0.473 169 D N 3.764 124.221 120.400 0.094 0.000 2.381 169 D HA 0.106 4.746 4.640 0.000 0.000 0.235 169 D C 0.929 177.269 176.300 0.066 0.000 1.068 169 D CA -0.497 53.542 54.000 0.067 0.000 0.832 169 D CB 1.457 42.287 40.800 0.051 0.000 1.101 169 D HN 0.430 nan 8.370 nan 0.000 0.515 170 R N 2.986 123.520 120.500 0.057 0.000 2.139 170 R HA -0.161 4.179 4.340 0.000 0.000 0.243 170 R C 1.269 177.574 176.300 0.008 0.000 1.145 170 R CA 1.548 57.672 56.100 0.040 0.000 0.976 170 R CB 0.282 30.604 30.300 0.036 0.000 0.866 170 R HN 0.566 nan 8.270 nan 0.000 0.449 171 E N -0.441 119.765 120.200 0.010 0.000 2.051 171 E HA -0.150 4.200 4.350 0.000 0.000 0.192 171 E C 2.063 178.655 176.600 -0.013 0.000 0.991 171 E CA 1.633 58.032 56.400 -0.002 0.000 0.799 171 E CB -0.018 29.684 29.700 0.004 0.000 0.748 171 E HN 0.283 nan 8.360 nan 0.000 0.449 172 S N 0.046 115.744 115.700 -0.004 0.000 2.356 172 S HA -0.156 4.314 4.470 0.000 0.000 0.223 172 S C 0.915 175.471 174.600 -0.072 0.000 1.032 172 S CA 1.084 59.274 58.200 -0.017 0.000 1.005 172 S CB 0.031 63.240 63.200 0.016 0.000 0.867 172 S HN 0.119 nan 8.310 nan 0.000 0.449 173 Q N -0.358 119.382 119.800 -0.100 0.000 2.313 173 Q HA 0.343 4.683 4.340 0.000 0.000 0.255 173 Q C -0.042 175.850 176.000 -0.181 0.000 0.944 173 Q CA -0.128 55.529 55.803 -0.243 0.000 0.881 173 Q CB 1.304 29.722 28.738 -0.533 0.000 1.375 173 Q HN 0.087 nan 8.270 nan 0.000 0.422 174 S N 1.637 117.247 115.700 -0.150 0.000 2.524 174 S HA 0.673 5.143 4.470 0.000 0.000 0.216 174 S C 0.450 175.017 174.600 -0.054 0.000 0.987 174 S CA 0.311 58.474 58.200 -0.061 0.000 0.909 174 S CB 0.542 63.717 63.200 -0.041 0.000 0.781 174 S HN 0.814 nan 8.310 nan 0.000 0.521 175 A N 0.511 123.231 122.820 -0.167 0.000 2.437 175 A HA 0.692 5.012 4.320 0.000 0.000 0.293 175 A C -1.634 175.817 177.584 -0.222 0.000 1.038 175 A CA -0.661 51.319 52.037 -0.096 0.000 0.708 175 A CB 0.790 19.748 19.000 -0.069 0.000 1.251 175 A HN 0.308 nan 8.150 nan 0.000 0.409 176 Y N 0.606 120.892 120.300 -0.023 0.000 2.387 176 Y HA 0.552 5.102 4.550 0.000 0.000 0.336 176 Y C 0.573 176.439 175.900 -0.056 0.000 1.067 176 Y CA -0.254 57.833 58.100 -0.022 0.000 1.114 176 Y CB 1.878 40.392 38.460 0.090 0.000 1.208 176 Y HN 0.735 nan 8.280 nan 0.000 0.458 177 E N 5.228 125.489 120.200 0.103 0.000 2.141 177 E HA 0.455 4.805 4.350 0.000 0.000 0.259 177 E C -1.300 175.345 176.600 0.074 0.000 0.883 177 E CA -0.522 55.906 56.400 0.047 0.000 0.744 177 E CB 0.473 30.181 29.700 0.013 0.000 1.150 177 E HN 0.690 nan 8.360 nan 0.000 0.420 178 I N 1.543 122.135 120.570 0.035 0.000 2.707 178 I HA 0.577 4.747 4.170 0.000 0.000 0.309 178 I C -0.716 175.406 176.117 0.007 0.000 1.001 178 I CA -1.192 60.139 61.300 0.052 0.000 1.129 178 I CB 1.631 39.660 38.000 0.047 0.000 1.308 178 I HN 0.384 nan 8.210 nan 0.000 0.466 179 I N 5.369 125.955 120.570 0.027 0.000 2.378 179 I HA 0.449 4.619 4.170 0.000 0.000 0.291 179 I C -0.193 175.928 176.117 0.006 0.000 0.992 179 I CA -1.039 60.262 61.300 0.001 0.000 1.154 179 I CB 1.834 39.849 38.000 0.025 0.000 1.315 179 I HN 0.530 nan 8.210 nan 0.000 0.448 180 V N 3.025 122.906 119.914 -0.054 0.000 2.769 180 V HA 0.665 4.785 4.120 0.000 0.000 0.312 180 V C -0.577 175.601 176.094 0.140 0.000 1.058 180 V CA -0.748 61.562 62.300 0.017 0.000 0.952 180 V CB 1.874 33.655 31.823 -0.071 0.000 1.019 180 V HN 0.827 nan 8.190 nan 0.000 0.445 181 K N 2.072 122.657 120.400 0.307 0.000 2.422 181 K HA 0.853 5.174 4.320 0.000 0.000 0.251 181 K C -0.787 176.017 176.600 0.341 0.000 0.933 181 K CA -0.352 56.149 56.287 0.356 0.000 0.798 181 K CB 2.226 34.834 32.500 0.179 0.000 1.238 181 K HN 1.243 nan 8.250 nan 0.000 0.428 182 A N 3.002 125.936 122.820 0.190 0.000 2.354 182 A HA 0.740 5.060 4.320 0.000 0.000 0.321 182 A C -1.360 176.111 177.584 -0.189 0.000 1.125 182 A CA -0.626 51.276 52.037 -0.224 0.000 0.799 182 A CB 1.319 19.893 19.000 -0.710 0.000 1.293 182 A HN 0.702 nan 8.150 nan 0.000 0.452 183 K N 1.641 121.889 120.400 -0.254 0.000 2.575 183 K HA 0.264 4.584 4.320 0.000 0.000 0.271 183 K C -1.662 174.842 176.600 -0.159 0.000 1.013 183 K CA -0.463 55.733 56.287 -0.152 0.000 0.939 183 K CB 0.941 33.393 32.500 -0.080 0.000 1.328 183 K HN 0.898 nan 8.250 nan 0.000 0.450 184 D N 2.935 123.256 120.400 -0.131 0.000 2.361 184 D HA 0.112 4.752 4.640 0.000 0.000 0.239 184 D C 0.980 177.239 176.300 -0.067 0.000 1.200 184 D CA 0.129 54.066 54.000 -0.104 0.000 0.915 184 D CB 1.109 41.859 40.800 -0.083 0.000 1.170 184 D HN 0.484 nan 8.370 nan 0.000 0.444 185 A N 0.600 123.395 122.820 -0.043 0.000 2.172 185 A HA -0.038 4.282 4.320 0.000 0.000 0.216 185 A C 1.901 179.476 177.584 -0.014 0.000 1.154 185 A CA 0.660 52.683 52.037 -0.023 0.000 0.701 185 A CB -0.590 18.406 19.000 -0.006 0.000 0.789 185 A HN 0.472 nan 8.150 nan 0.000 0.465 186 L N -1.852 119.360 121.223 -0.018 0.000 2.607 186 L HA 0.330 4.670 4.340 0.000 0.000 0.228 186 L C 1.611 178.462 176.870 -0.032 0.000 1.123 186 L CA 1.191 56.019 54.840 -0.020 0.000 0.890 186 L CB 0.254 42.295 42.059 -0.029 0.000 1.103 186 L HN 0.500 nan 8.230 nan 0.000 0.468 187 G N -0.866 107.911 108.800 -0.038 0.000 2.184 187 G HA2 -0.207 3.753 3.960 0.000 0.000 0.206 187 G HA3 -0.207 3.753 3.960 0.000 0.000 0.206 187 G C -0.090 174.786 174.900 -0.039 0.000 0.995 187 G CA -0.541 44.538 45.100 -0.034 0.000 0.651 187 G HN 0.055 nan 8.290 nan 0.000 0.511 188 L N 2.139 123.331 121.223 -0.053 0.000 2.456 188 L HA 0.703 5.043 4.340 0.000 0.000 0.277 188 L C 0.795 177.635 176.870 -0.051 0.000 1.124 188 L CA 1.545 56.353 54.840 -0.054 0.000 0.880 188 L CB 0.817 42.835 42.059 -0.069 0.000 1.192 188 L HN 0.345 nan 8.230 nan 0.000 0.463 189 T N 2.206 116.741 114.554 -0.033 0.000 2.618 189 T HA 0.869 5.220 4.350 0.000 0.000 0.293 189 T C -0.973 173.724 174.700 -0.006 0.000 1.093 189 T CA -0.205 61.882 62.100 -0.022 0.000 1.061 189 T CB 1.626 70.486 68.868 -0.013 0.000 1.498 189 T HN 0.647 nan 8.240 nan 0.000 0.494 190 G N 1.507 110.314 108.800 0.011 0.000 2.552 190 G HA2 0.568 4.528 3.960 0.000 0.000 0.288 190 G HA3 0.568 4.528 3.960 0.000 0.000 0.288 190 G C -2.021 172.905 174.900 0.045 0.000 1.358 190 G CA -0.462 44.651 45.100 0.022 0.000 1.305 190 G HN 0.531 nan 8.290 nan 0.000 0.602 191 E N 1.078 121.304 120.200 0.044 0.000 2.466 191 E HA 0.321 4.671 4.350 0.000 0.000 0.308 191 E C -0.130 176.503 176.600 0.055 0.000 0.933 191 E CA -0.502 55.937 56.400 0.065 0.000 0.800 191 E CB 1.586 31.321 29.700 0.059 0.000 1.434 191 E HN 0.225 nan 8.360 nan 0.000 0.389 192 S N 0.937 116.677 115.700 0.067 0.000 2.526 192 S HA 0.106 4.577 4.470 0.000 0.000 0.247 192 S C 0.623 175.338 174.600 0.192 0.000 1.076 192 S CA -0.076 58.191 58.200 0.112 0.000 1.105 192 S CB 0.099 63.360 63.200 0.101 0.000 0.793 192 S HN 0.300 nan 8.310 nan 0.000 0.458 193 S N 2.002 117.802 115.700 0.167 0.000 2.634 193 S HA 0.091 4.561 4.470 0.000 0.000 0.221 193 S C 0.879 175.720 174.600 0.402 0.000 0.952 193 S CA -0.202 58.112 58.200 0.190 0.000 0.930 193 S CB 0.185 63.424 63.200 0.064 0.000 0.780 193 S HN 0.759 nan 8.310 nan 0.000 0.498 194 T N -0.801 113.977 114.554 0.373 0.000 2.924 194 T HA 0.912 5.263 4.350 0.000 0.000 0.291 194 T C -0.517 174.224 174.700 0.068 0.000 1.045 194 T CA -0.784 61.477 62.100 0.268 0.000 1.015 194 T CB 2.129 71.072 68.868 0.126 0.000 1.103 194 T HN 0.088 nan 8.240 nan 0.000 0.496 195 A N 0.876 123.525 122.820 -0.285 0.000 2.588 195 A HA 0.822 5.143 4.320 0.000 0.000 0.290 195 A C -0.488 176.987 177.584 -0.182 0.000 1.136 195 A CA -0.994 50.874 52.037 -0.283 0.000 0.681 195 A CB 1.226 19.942 19.000 -0.473 0.000 1.282 195 A HN 0.910 nan 8.150 nan 0.000 0.421 196 T N 0.666 115.174 114.554 -0.077 0.000 2.855 196 T HA 0.594 4.945 4.350 0.000 0.000 0.281 196 T C -0.811 173.895 174.700 0.010 0.000 1.007 196 T CA -0.338 61.737 62.100 -0.040 0.000 1.009 196 T CB 1.341 70.193 68.868 -0.027 0.000 0.983 196 T HN 0.739 nan 8.240 nan 0.000 0.455 197 V N 3.989 123.885 119.914 -0.032 0.000 2.378 197 V HA 0.463 4.583 4.120 0.000 0.000 0.288 197 V C -0.219 175.836 176.094 -0.064 0.000 1.016 197 V CA -0.836 61.440 62.300 -0.041 0.000 0.840 197 V CB 1.193 32.928 31.823 -0.148 0.000 0.994 197 V HN 0.801 nan 8.190 nan 0.000 0.431 198 I N 5.991 126.536 120.570 -0.041 0.000 2.304 198 I HA 0.424 4.594 4.170 0.000 0.000 0.291 198 I C -0.402 175.674 176.117 -0.067 0.000 1.018 198 I CA 0.012 61.287 61.300 -0.042 0.000 1.260 198 I CB 0.995 38.980 38.000 -0.026 0.000 1.390 198 I HN 0.464 nan 8.210 nan 0.000 0.475 199 I N 7.037 127.560 120.570 -0.079 0.000 2.382 199 I HA 0.371 4.541 4.170 0.000 0.000 0.285 199 I C 0.049 176.194 176.117 0.047 0.000 1.007 199 I CA -0.521 60.717 61.300 -0.103 0.000 1.142 199 I CB 0.989 38.761 38.000 -0.381 0.000 1.289 199 I HN 0.477 nan 8.210 nan 0.000 0.453 200 R N 5.756 126.278 120.500 0.036 0.000 2.357 200 R HA 0.508 4.848 4.340 0.000 0.000 0.296 200 R C -0.906 175.455 176.300 0.102 0.000 1.052 200 R CA -0.782 55.354 56.100 0.061 0.000 0.988 200 R CB 1.175 31.490 30.300 0.024 0.000 1.025 200 R HN 0.412 nan 8.270 nan 0.000 0.469 201 L N 3.509 124.809 121.223 0.129 0.000 2.276 201 L HA 0.251 4.591 4.340 0.000 0.000 0.286 201 L C 0.631 177.545 176.870 0.073 0.000 1.061 201 L CA 0.094 55.013 54.840 0.131 0.000 0.807 201 L CB 1.162 43.324 42.059 0.172 0.000 1.177 201 L HN 0.795 nan 8.230 nan 0.000 0.429 202 T N -0.814 113.777 114.554 0.062 0.000 2.943 202 T HA 0.435 4.786 4.350 0.000 0.000 0.284 202 T C -0.147 174.574 174.700 0.036 0.000 1.015 202 T CA -0.843 61.281 62.100 0.039 0.000 1.042 202 T CB 2.608 71.494 68.868 0.031 0.000 1.055 202 T HN 0.439 nan 8.240 nan 0.000 0.500 203 D N 0.000 120.415 120.400 0.025 0.000 6.856 203 D HA 0.000 4.640 4.640 0.000 0.000 0.175 203 D CA 0.000 54.013 54.000 0.022 0.000 0.868 203 D CB 0.000 40.809 40.800 0.016 0.000 0.688 203 D HN 0.000 nan 8.370 nan 0.000 0.683