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 3ibu_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.360 175.328 0.053 0.000 0.993 3 H CA 0.000 56.059 56.048 0.018 0.000 1.023 3 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 4 H N 2.368 121.339 119.070 -0.164 0.000 2.615 4 H HA 0.071 4.585 4.556 -0.070 0.000 0.363 4 H C 0.231 175.424 175.328 -0.226 0.000 1.148 4 H CA 0.053 56.008 56.048 -0.155 0.000 1.401 4 H CB 0.696 30.341 29.762 -0.195 0.000 1.461 4 H HN 0.660 nan 8.280 nan 0.000 0.588 5 W N 3.479 124.488 121.300 -0.485 0.000 2.137 5 W HA 0.447 5.068 4.660 -0.065 0.000 0.344 5 W C -0.710 175.738 176.519 -0.117 0.000 1.286 5 W CA -0.053 57.124 57.345 -0.281 0.000 1.240 5 W CB -0.164 28.980 29.460 -0.527 0.000 1.141 5 W HN 0.668 nan 8.180 nan 0.000 0.579 6 G N 1.238 110.122 108.800 0.140 0.000 2.694 6 G HA2 0.380 4.276 3.960 -0.107 0.000 0.246 6 G HA3 0.380 4.276 3.960 -0.107 0.000 0.246 6 G C -1.887 172.937 174.900 -0.127 0.000 1.205 6 G CA -0.763 44.210 45.100 -0.211 0.000 0.891 6 G HN 0.470 nan 8.290 nan 0.000 0.515 7 Y N 0.849 121.114 120.300 -0.058 0.000 2.706 7 Y HA 0.489 4.967 4.550 -0.120 0.000 0.255 7 Y C 1.364 177.197 175.900 -0.113 0.000 1.163 7 Y CA -0.134 57.939 58.100 -0.045 0.000 1.174 7 Y CB 1.080 39.508 38.460 -0.054 0.000 1.200 7 Y HN 0.659 nan 8.280 nan 0.000 0.544 8 G N 0.125 108.919 108.800 -0.010 0.000 2.535 8 G HA2 0.138 4.034 3.960 -0.107 0.000 0.303 8 G HA3 0.138 4.034 3.960 -0.107 0.000 0.303 8 G C 0.779 175.668 174.900 -0.018 0.000 1.237 8 G CA -0.509 44.590 45.100 -0.002 0.000 0.986 8 G HN 0.198 nan 8.290 nan 0.000 0.494 9 K N -1.220 119.145 120.400 -0.057 0.000 2.097 9 K HA -0.125 4.131 4.320 -0.107 0.000 0.206 9 K C 1.680 178.132 176.600 -0.245 0.000 1.049 9 K CA 1.564 57.735 56.287 -0.193 0.000 0.933 9 K CB -0.112 32.182 32.500 -0.343 0.000 0.717 9 K HN 0.642 nan 8.250 nan 0.000 0.442 10 H N -1.019 118.068 119.070 0.029 0.000 2.586 10 H HA 0.092 4.582 4.556 -0.109 0.000 0.273 10 H C 0.356 175.434 175.328 -0.417 0.000 0.997 10 H CA 0.525 56.485 56.048 -0.147 0.000 1.177 10 H CB 0.448 30.209 29.762 -0.001 0.000 1.471 10 H HN 0.394 nan 8.280 nan 0.000 0.538 11 N N -0.458 118.183 118.700 -0.099 0.000 2.167 11 N HA 0.098 4.774 4.740 -0.107 0.000 0.234 11 N C 0.714 176.327 175.510 0.172 0.000 1.312 11 N CA 0.220 53.228 53.050 -0.071 0.000 0.861 11 N CB -0.027 38.316 38.487 -0.241 0.000 1.217 11 N HN 0.160 nan 8.380 nan 0.000 0.504 12 G N 1.392 110.256 108.800 0.106 0.000 2.553 12 G HA2 0.292 4.187 3.960 -0.107 0.000 0.278 12 G HA3 0.292 4.187 3.960 -0.107 0.000 0.278 12 G C -1.456 173.019 174.900 -0.708 0.000 1.349 12 G CA -1.055 43.972 45.100 -0.122 0.000 1.037 12 G HN -0.076 nan 8.290 nan 0.000 0.508 13 P HA -0.146 nan 4.420 nan 0.000 0.218 13 P C 1.474 178.282 177.300 -0.820 0.000 1.152 13 P CA 1.260 63.324 63.100 -1.727 0.000 0.857 13 P CB 0.219 31.283 31.700 -1.060 0.000 0.787 14 E N -2.186 117.730 120.200 -0.474 0.000 2.511 14 E HA -0.114 4.172 4.350 -0.107 0.000 0.196 14 E C 1.473 177.952 176.600 -0.201 0.000 1.066 14 E CA 0.814 57.040 56.400 -0.289 0.000 0.871 14 E CB -0.610 28.907 29.700 -0.305 0.000 0.863 14 E HN 0.547 nan 8.360 nan 0.000 0.520 15 H N -1.909 117.123 119.070 -0.064 0.000 2.729 15 H HA 0.024 4.517 4.556 -0.106 0.000 0.263 15 H C 1.261 176.669 175.328 0.133 0.000 0.961 15 H CA -0.018 56.062 56.048 0.055 0.000 1.217 15 H CB 0.154 29.976 29.762 0.100 0.000 1.447 15 H HN 0.191 nan 8.280 nan 0.000 0.496 16 W N 2.070 123.442 121.300 0.121 0.000 2.308 16 W HA -0.190 4.407 4.660 -0.106 0.000 0.301 16 W C 2.459 179.038 176.519 0.101 0.000 1.220 16 W CA 1.577 58.984 57.345 0.104 0.000 1.240 16 W CB -1.366 28.096 29.460 0.004 0.000 1.142 16 W HN 0.584 nan 8.180 nan 0.000 0.521 17 H N -0.817 118.421 119.070 0.280 0.000 2.489 17 H HA -0.041 4.451 4.556 -0.106 0.000 0.295 17 H C 1.845 177.234 175.328 0.101 0.000 1.082 17 H CA 1.887 58.035 56.048 0.166 0.000 1.295 17 H CB -0.644 29.171 29.762 0.088 0.000 1.380 17 H HN 0.048 nan 8.280 nan 0.000 0.548 18 K N -0.011 120.067 120.400 -0.536 0.000 2.025 18 K HA -0.110 4.146 4.320 -0.107 0.000 0.207 18 K C 1.267 177.737 176.600 -0.217 0.000 1.049 18 K CA 1.565 57.641 56.287 -0.351 0.000 0.933 18 K CB 0.103 32.424 32.500 -0.298 0.000 0.714 18 K HN 0.319 nan 8.250 nan 0.000 0.438 19 D N -0.892 119.343 120.400 -0.275 0.000 2.271 19 D HA 0.027 4.603 4.640 -0.107 0.000 0.206 19 D C -0.344 175.413 176.300 -0.904 0.000 0.967 19 D CA 0.715 54.349 54.000 -0.609 0.000 0.867 19 D CB 0.392 40.690 40.800 -0.838 0.000 0.960 19 D HN 0.011 nan 8.370 nan 0.000 0.509 20 F N -0.362 119.555 119.950 -0.056 0.000 2.564 20 F HA 0.324 4.786 4.527 -0.109 0.000 0.361 20 F C -1.813 173.999 175.800 0.019 0.000 1.161 20 F CA -2.106 55.863 58.000 -0.052 0.000 1.198 20 F CB 1.863 40.786 39.000 -0.129 0.000 1.424 20 F HN -0.229 nan 8.300 nan 0.000 0.517 21 P HA -0.212 nan 4.420 nan 0.000 0.218 21 P C 2.011 179.389 177.300 0.130 0.000 1.146 21 P CA 1.314 64.489 63.100 0.126 0.000 0.813 21 P CB 0.363 32.104 31.700 0.068 0.000 0.778 22 I N -1.204 119.442 120.570 0.127 0.000 2.850 22 I HA -0.203 3.903 4.170 -0.107 0.000 0.266 22 I C 1.772 177.954 176.117 0.109 0.000 1.257 22 I CA 0.547 61.906 61.300 0.100 0.000 1.465 22 I CB -0.175 37.874 38.000 0.082 0.000 1.091 22 I HN -0.088 nan 8.210 nan 0.000 0.467 23 A N 0.490 123.404 122.820 0.156 0.000 2.024 23 A HA -0.208 4.048 4.320 -0.107 0.000 0.220 23 A C 1.944 179.594 177.584 0.110 0.000 1.164 23 A CA 1.419 53.555 52.037 0.166 0.000 0.643 23 A CB -0.312 18.848 19.000 0.267 0.000 0.806 23 A HN 0.468 nan 8.150 nan 0.000 0.451 24 K N -0.046 120.406 120.400 0.087 0.000 2.576 24 K HA 0.246 4.502 4.320 -0.107 0.000 0.209 24 K C 0.879 177.502 176.600 0.037 0.000 1.049 24 K CA 0.056 56.365 56.287 0.036 0.000 1.140 24 K CB 0.535 33.035 32.500 -0.000 0.000 0.871 24 K HN 0.390 nan 8.250 nan 0.000 0.479 25 G N 0.865 109.698 108.800 0.055 0.000 2.631 25 G HA2 -0.048 3.848 3.960 -0.107 0.000 0.271 25 G HA3 -0.048 3.848 3.960 -0.107 0.000 0.271 25 G C 0.565 175.494 174.900 0.048 0.000 1.302 25 G CA -0.326 44.805 45.100 0.051 0.000 1.002 25 G HN 0.110 nan 8.290 nan 0.000 0.519 26 E N -0.538 119.693 120.200 0.050 0.000 2.442 26 E HA -0.017 4.269 4.350 -0.107 0.000 0.195 26 E C 1.237 177.881 176.600 0.073 0.000 1.030 26 E CA 0.384 56.815 56.400 0.052 0.000 0.869 26 E CB 0.242 29.970 29.700 0.045 0.000 0.857 26 E HN 0.645 nan 8.360 nan 0.000 0.505 27 R N 0.479 121.035 120.500 0.092 0.000 2.638 27 R HA 0.280 4.556 4.340 -0.107 0.000 0.269 27 R C -0.157 176.240 176.300 0.163 0.000 1.393 27 R CA -0.413 55.770 56.100 0.138 0.000 1.531 27 R CB 0.365 30.751 30.300 0.142 0.000 1.327 27 R HN -0.231 nan 8.270 nan 0.000 0.709 28 Q N 0.907 120.787 119.800 0.133 0.000 2.260 28 Q HA 0.414 4.690 4.340 -0.107 0.000 0.242 28 Q C -0.419 175.667 176.000 0.143 0.000 0.932 28 Q CA -0.156 55.725 55.803 0.129 0.000 0.891 28 Q CB 2.136 30.925 28.738 0.086 0.000 1.222 28 Q HN 0.363 nan 8.270 nan 0.000 0.453 29 S N 1.984 117.761 115.700 0.129 0.000 2.599 29 S HA 0.651 5.057 4.470 -0.107 0.000 0.294 29 S C -2.342 172.219 174.600 -0.065 0.000 1.094 29 S CA -1.123 57.086 58.200 0.015 0.000 0.931 29 S CB 2.085 65.279 63.200 -0.010 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.497 nan 4.420 nan 0.000 0.293 30 P C -0.984 176.113 177.300 -0.338 0.000 1.304 30 P CA -0.408 62.318 63.100 -0.623 0.000 0.767 30 P CB 0.550 31.717 31.700 -0.889 0.000 1.247 31 V N -4.503 115.197 119.914 -0.357 0.000 3.159 31 V HA 0.541 4.597 4.120 -0.107 0.000 0.308 31 V C -0.903 175.101 176.094 -0.150 0.000 1.190 31 V CA -1.105 61.055 62.300 -0.235 0.000 1.037 31 V CB 1.468 33.061 31.823 -0.383 0.000 1.060 31 V HN 0.447 nan 8.190 nan 0.000 0.437 32 D N 1.024 121.342 120.400 -0.137 0.000 2.304 32 D HA 0.446 5.022 4.640 -0.107 0.000 0.250 32 D C -0.383 175.814 176.300 -0.172 0.000 1.107 32 D CA -0.113 53.820 54.000 -0.111 0.000 0.885 32 D CB 0.998 41.739 40.800 -0.097 0.000 1.192 32 D HN 0.656 nan 8.370 nan 0.000 0.436 33 I N 3.212 123.660 120.570 -0.204 0.000 2.291 33 I HA 0.128 4.234 4.170 -0.107 0.000 0.290 33 I C -0.140 175.766 176.117 -0.351 0.000 1.050 33 I CA -0.592 60.490 61.300 -0.364 0.000 1.245 33 I CB 1.016 38.646 38.000 -0.617 0.000 1.405 33 I HN 0.356 nan 8.210 nan 0.000 0.478 34 D N 4.687 124.936 120.400 -0.251 0.000 2.374 34 D HA 0.033 4.609 4.640 -0.107 0.000 0.240 34 D C 1.582 177.776 176.300 -0.178 0.000 1.229 34 D CA -0.064 53.841 54.000 -0.159 0.000 0.895 34 D CB 1.023 41.777 40.800 -0.078 0.000 1.046 34 D HN 0.646 nan 8.370 nan 0.000 0.498 35 T N 1.112 115.536 114.554 -0.217 0.000 2.803 35 T HA -0.237 4.049 4.350 -0.107 0.000 0.269 35 T C 1.548 176.177 174.700 -0.119 0.000 1.052 35 T CA 1.121 63.132 62.100 -0.149 0.000 1.136 35 T CB -0.250 68.553 68.868 -0.108 0.000 0.864 35 T HN 0.468 nan 8.240 nan 0.000 0.467 36 H N 0.679 119.772 119.070 0.039 0.000 2.470 36 H HA 0.128 4.620 4.556 -0.106 0.000 0.289 36 H C 2.266 177.609 175.328 0.025 0.000 1.033 36 H CA 1.577 57.649 56.048 0.041 0.000 1.331 36 H CB -0.268 29.509 29.762 0.024 0.000 1.414 36 H HN 0.450 nan 8.280 nan 0.000 0.545 37 T N 0.542 115.153 114.554 0.096 0.000 3.054 37 T HA 0.189 4.475 4.350 -0.107 0.000 0.259 37 T C 1.133 175.853 174.700 0.035 0.000 1.092 37 T CA 0.339 62.470 62.100 0.051 0.000 1.121 37 T CB -0.084 68.795 68.868 0.018 0.000 0.912 37 T HN 0.315 nan 8.240 nan 0.000 0.489 38 A N 1.972 124.808 122.820 0.028 0.000 2.511 38 A HA 0.381 4.637 4.320 -0.107 0.000 0.242 38 A C 0.286 177.906 177.584 0.060 0.000 1.069 38 A CA 0.064 52.136 52.037 0.057 0.000 0.763 38 A CB 0.116 19.188 19.000 0.121 0.000 1.001 38 A HN 0.315 nan 8.150 nan 0.000 0.498 39 K N 1.963 122.390 120.400 0.046 0.000 2.270 39 K HA 0.352 4.608 4.320 -0.107 0.000 0.255 39 K C -1.014 175.581 176.600 -0.009 0.000 0.936 39 K CA -0.625 55.678 56.287 0.026 0.000 0.809 39 K CB 1.024 33.538 32.500 0.023 0.000 1.131 39 K HN 0.718 nan 8.250 nan 0.000 0.427 40 Y N 2.957 123.179 120.300 -0.131 0.000 2.620 40 Y HA -0.016 4.470 4.550 -0.107 0.000 0.330 40 Y C -0.366 175.473 175.900 -0.101 0.000 1.186 40 Y CA 0.344 58.336 58.100 -0.181 0.000 1.467 40 Y CB 0.657 39.012 38.460 -0.175 0.000 1.262 40 Y HN 0.537 nan 8.280 nan 0.000 0.550 41 D N 8.335 128.243 120.400 -0.821 0.000 2.453 41 D HA 0.296 4.872 4.640 -0.107 0.000 0.238 41 D C -2.192 173.591 176.300 -0.862 0.000 1.088 41 D CA -2.586 51.037 54.000 -0.629 0.000 0.854 41 D CB 1.914 42.540 40.800 -0.290 0.000 1.076 41 D HN 0.347 nan 8.370 nan 0.000 0.533 42 P HA -0.082 nan 4.420 nan 0.000 0.223 42 P C 1.165 178.355 177.300 -0.183 0.000 1.151 42 P CA 0.736 63.612 63.100 -0.375 0.000 0.787 42 P CB 0.243 31.876 31.700 -0.112 0.000 0.788 43 S N -1.425 114.177 115.700 -0.163 0.000 2.561 43 S HA 0.001 4.407 4.470 -0.107 0.000 0.225 43 S C 0.755 175.316 174.600 -0.064 0.000 0.977 43 S CA 0.121 58.271 58.200 -0.083 0.000 0.926 43 S CB -1.188 61.975 63.200 -0.061 0.000 0.769 43 S HN 0.040 nan 8.310 nan 0.000 0.533 44 L N 2.606 123.773 121.223 -0.094 0.000 2.410 44 L HA 0.279 4.555 4.340 -0.107 0.000 0.273 44 L C 0.482 177.355 176.870 0.004 0.000 1.144 44 L CA -0.389 54.436 54.840 -0.025 0.000 0.863 44 L CB 0.467 42.513 42.059 -0.022 0.000 1.140 44 L HN 0.088 nan 8.230 nan 0.000 0.463 45 K N 3.639 124.054 120.400 0.025 0.000 2.090 45 K HA 0.401 4.657 4.320 -0.107 0.000 0.250 45 K C -2.255 174.374 176.600 0.047 0.000 1.004 45 K CA -2.047 54.254 56.287 0.023 0.000 0.919 45 K CB 0.135 32.639 32.500 0.006 0.000 1.045 45 K HN 0.200 nan 8.250 nan 0.000 0.471 46 P HA 0.012 nan 4.420 nan 0.000 0.265 46 P C -0.385 176.931 177.300 0.025 0.000 1.193 46 P CA -0.316 62.809 63.100 0.041 0.000 0.765 46 P CB 0.333 32.042 31.700 0.015 0.000 0.823 47 L N 3.297 124.552 121.223 0.054 0.000 2.380 47 L HA 0.369 4.645 4.340 -0.107 0.000 0.273 47 L C 0.168 176.987 176.870 -0.085 0.000 1.138 47 L CA 0.591 55.409 54.840 -0.037 0.000 0.832 47 L CB 0.610 42.645 42.059 -0.040 0.000 1.124 47 L HN 0.241 nan 8.230 nan 0.000 0.454 48 S N 4.155 119.772 115.700 -0.138 0.000 2.707 48 S HA 0.641 5.047 4.470 -0.107 0.000 0.312 48 S C -1.170 173.296 174.600 -0.223 0.000 1.116 48 S CA -0.652 57.460 58.200 -0.147 0.000 1.078 48 S CB 0.783 63.917 63.200 -0.110 0.000 0.997 48 S HN 0.408 nan 8.310 nan 0.000 0.477 49 V N 5.074 124.825 119.914 -0.272 0.000 2.313 49 V HA 0.467 4.523 4.120 -0.107 0.000 0.278 49 V C -0.228 175.616 176.094 -0.415 0.000 1.017 49 V CA -0.580 61.444 62.300 -0.459 0.000 0.823 49 V CB 1.289 32.776 31.823 -0.560 0.000 1.010 49 V HN 0.868 nan 8.190 nan 0.000 0.443 50 S N 4.668 120.178 115.700 -0.317 0.000 2.516 50 S HA 0.457 4.863 4.470 -0.107 0.000 0.268 50 S C 0.092 174.724 174.600 0.055 0.000 1.251 50 S CA -0.438 57.685 58.200 -0.129 0.000 1.153 50 S CB 0.115 63.279 63.200 -0.059 0.000 1.009 50 S HN 0.739 nan 8.310 nan 0.000 0.479 51 Y N 1.277 121.556 120.300 -0.036 0.000 2.555 51 Y HA 0.015 4.502 4.550 -0.104 0.000 0.259 51 Y C 1.956 177.847 175.900 -0.014 0.000 1.179 51 Y CA -0.676 57.404 58.100 -0.033 0.000 1.230 51 Y CB 0.311 38.746 38.460 -0.042 0.000 1.146 51 Y HN 0.592 nan 8.280 nan 0.000 0.526 52 D N 0.192 120.667 120.400 0.126 0.000 2.133 52 D HA -0.224 4.352 4.640 -0.107 0.000 0.195 52 D C 1.046 177.387 176.300 0.069 0.000 0.997 52 D CA 1.315 55.358 54.000 0.072 0.000 0.840 52 D CB -0.131 40.691 40.800 0.037 0.000 0.947 52 D HN 0.313 nan 8.370 nan 0.000 0.452 53 Q N 0.385 120.231 119.800 0.076 0.000 2.204 53 Q HA 0.378 4.654 4.340 -0.107 0.000 0.209 53 Q C 0.194 176.249 176.000 0.093 0.000 0.861 53 Q CA -0.176 55.669 55.803 0.069 0.000 0.971 53 Q CB 0.697 29.467 28.738 0.055 0.000 1.095 53 Q HN 0.352 nan 8.270 nan 0.000 0.486 54 A N 1.243 124.129 122.820 0.110 0.000 2.511 54 A HA 0.209 4.465 4.320 -0.107 0.000 0.242 54 A C 0.228 177.965 177.584 0.255 0.000 1.069 54 A CA 0.506 52.636 52.037 0.154 0.000 0.763 54 A CB 0.260 19.293 19.000 0.054 0.000 1.001 54 A HN 0.054 nan 8.150 nan 0.000 0.498 55 T N 2.057 116.817 114.554 0.343 0.000 2.934 55 T HA 0.493 4.779 4.350 -0.107 0.000 0.328 55 T C 0.137 174.924 174.700 0.145 0.000 1.068 55 T CA 0.002 62.230 62.100 0.213 0.000 1.018 55 T CB -0.368 68.573 68.868 0.122 0.000 1.009 55 T HN 1.186 nan 8.240 nan 0.000 0.471 56 S N 4.582 120.210 115.700 -0.119 0.000 2.603 56 S HA 0.537 4.943 4.470 -0.107 0.000 0.268 56 S C 0.916 175.369 174.600 -0.245 0.000 1.317 56 S CA -0.746 57.101 58.200 -0.588 0.000 1.012 56 S CB 0.990 63.835 63.200 -0.592 0.000 0.926 56 S HN 0.709 nan 8.310 nan 0.000 0.539 57 L N -0.062 121.026 121.223 -0.224 0.000 2.713 57 L HA 0.496 4.772 4.340 -0.107 0.000 0.223 57 L C 1.076 177.918 176.870 -0.047 0.000 1.040 57 L CA -0.094 54.690 54.840 -0.093 0.000 0.894 57 L CB 0.237 42.262 42.059 -0.057 0.000 1.361 57 L HN 0.729 nan 8.230 nan 0.000 0.490 58 R N 0.035 120.500 120.500 -0.059 0.000 2.716 58 R HA 0.540 4.816 4.340 -0.107 0.000 0.271 58 R C -2.126 174.124 176.300 -0.082 0.000 1.028 58 R CA -0.584 55.502 56.100 -0.023 0.000 0.883 58 R CB 2.834 33.107 30.300 -0.045 0.000 1.250 58 R HN -0.013 nan 8.270 nan 0.000 0.465 59 I N 3.165 123.655 120.570 -0.133 0.000 2.509 59 I HA 0.489 4.595 4.170 -0.107 0.000 0.293 59 I C -1.745 174.268 176.117 -0.174 0.000 1.020 59 I CA -1.070 60.073 61.300 -0.263 0.000 1.088 59 I CB 1.779 39.422 38.000 -0.596 0.000 1.267 59 I HN 0.579 nan 8.210 nan 0.000 0.430 60 L N 7.906 129.060 121.223 -0.114 0.000 2.431 60 L HA 0.532 4.808 4.340 -0.107 0.000 0.266 60 L C -1.299 175.555 176.870 -0.027 0.000 0.978 60 L CA -0.313 54.480 54.840 -0.077 0.000 0.822 60 L CB 1.801 43.818 42.059 -0.070 0.000 1.310 60 L HN 0.601 nan 8.230 nan 0.000 0.409 61 N N 2.716 121.388 118.700 -0.046 0.000 2.437 61 N HA 0.155 4.831 4.740 -0.107 0.000 0.243 61 N C -0.263 175.191 175.510 -0.094 0.000 1.041 61 N CA -0.210 52.828 53.050 -0.020 0.000 0.940 61 N CB 0.718 39.185 38.487 -0.034 0.000 1.133 61 N HN 0.796 nan 8.380 nan 0.000 0.506 62 N N 2.967 121.575 118.700 -0.154 0.000 2.268 62 N HA 0.152 4.828 4.740 -0.107 0.000 0.204 62 N C 1.034 176.138 175.510 -0.676 0.000 1.124 62 N CA 0.282 53.137 53.050 -0.325 0.000 0.838 62 N CB 0.093 38.415 38.487 -0.275 0.000 0.994 62 N HN 0.635 nan 8.380 nan 0.000 0.489 63 G N -0.062 108.494 108.800 -0.407 0.000 2.176 63 G HA2 -0.309 3.587 3.960 -0.107 0.000 0.253 63 G HA3 -0.309 3.587 3.960 -0.107 0.000 0.253 63 G C 0.537 175.383 174.900 -0.090 0.000 0.979 63 G CA 0.633 45.551 45.100 -0.303 0.000 0.641 63 G HN 0.597 nan 8.290 nan 0.000 0.530 64 H N -0.905 118.250 119.070 0.141 0.000 3.067 64 H HA 0.687 5.222 4.556 -0.035 0.000 0.241 64 H C 1.207 176.674 175.328 0.232 0.000 0.961 64 H CA 1.139 57.350 56.048 0.271 0.000 1.123 64 H CB 0.238 30.112 29.762 0.187 0.000 1.448 64 H HN 1.317 nan 8.280 nan 0.000 0.457 65 A N 0.853 123.759 122.820 0.145 0.000 2.573 65 A HA 0.500 4.756 4.320 -0.107 0.000 0.310 65 A C -1.878 175.784 177.584 0.129 0.000 1.142 65 A CA -0.662 51.423 52.037 0.080 0.000 0.620 65 A CB 0.354 19.329 19.000 -0.042 0.000 1.382 65 A HN 0.120 nan 8.150 nan 0.000 0.545 66 F N 0.058 120.094 119.950 0.144 0.000 2.520 66 F HA 0.758 5.208 4.527 -0.129 0.000 0.322 66 F C -0.654 175.152 175.800 0.011 0.000 1.103 66 F CA -1.016 56.984 58.000 -0.000 0.000 0.926 66 F CB 1.177 40.114 39.000 -0.104 0.000 1.154 66 F HN 0.472 nan 8.300 nan 0.000 0.453 67 N N 2.164 120.926 118.700 0.103 0.000 2.408 67 N HA 0.537 5.213 4.740 -0.107 0.000 0.280 67 N C -1.569 173.869 175.510 -0.120 0.000 1.002 67 N CA -0.966 52.080 53.050 -0.007 0.000 0.907 67 N CB 2.499 40.968 38.487 -0.029 0.000 1.161 67 N HN 0.452 nan 8.380 nan 0.000 0.488 68 V N 2.674 122.369 119.914 -0.364 0.000 2.348 68 V HA 0.139 4.195 4.120 -0.107 0.000 0.270 68 V C -0.026 175.835 176.094 -0.389 0.000 1.037 68 V CA -0.405 61.560 62.300 -0.557 0.000 0.872 68 V CB 0.535 31.645 31.823 -1.189 0.000 1.002 68 V HN 0.663 nan 8.190 nan 0.000 0.464 69 E N 4.389 124.425 120.200 -0.274 0.000 2.277 69 E HA 0.612 4.898 4.350 -0.107 0.000 0.274 69 E C -1.277 175.145 176.600 -0.296 0.000 1.022 69 E CA -0.356 55.964 56.400 -0.132 0.000 0.853 69 E CB 1.517 31.168 29.700 -0.081 0.000 1.086 69 E HN 0.479 nan 8.360 nan 0.000 0.397 70 F N 0.490 120.442 119.950 0.003 0.000 2.561 70 F HA 0.177 4.640 4.527 -0.106 0.000 0.321 70 F C 0.127 175.957 175.800 0.051 0.000 1.065 70 F CA -1.167 56.854 58.000 0.035 0.000 0.934 70 F CB 1.362 40.380 39.000 0.030 0.000 1.215 70 F HN 0.310 nan 8.300 nan 0.000 0.471 71 D N 1.619 122.150 120.400 0.219 0.000 2.352 71 D HA 0.086 4.662 4.640 -0.107 0.000 0.245 71 D C -0.067 176.355 176.300 0.204 0.000 1.224 71 D CA -0.215 53.883 54.000 0.163 0.000 0.879 71 D CB 0.382 41.250 40.800 0.112 0.000 1.057 71 D HN 0.516 nan 8.370 nan 0.000 0.491 72 D N 1.158 121.698 120.400 0.232 0.000 2.525 72 D HA -0.041 4.535 4.640 -0.107 0.000 0.229 72 D C 0.912 177.390 176.300 0.296 0.000 1.202 72 D CA -0.222 53.948 54.000 0.283 0.000 0.828 72 D CB -0.260 40.819 40.800 0.465 0.000 1.008 72 D HN 0.195 nan 8.370 nan 0.000 0.493 73 S N -1.197 114.623 115.700 0.200 0.000 2.496 73 S HA 0.015 4.421 4.470 -0.107 0.000 0.224 73 S C 0.768 175.453 174.600 0.141 0.000 0.996 73 S CA 0.042 58.344 58.200 0.170 0.000 0.927 73 S CB -0.063 63.206 63.200 0.114 0.000 0.774 73 S HN 0.274 nan 8.310 nan 0.000 0.524 74 Q N 0.541 120.413 119.800 0.119 0.000 2.458 74 Q HA 0.372 4.648 4.340 -0.107 0.000 0.282 74 Q C -1.692 174.341 176.000 0.055 0.000 1.106 74 Q CA -0.895 54.957 55.803 0.081 0.000 0.814 74 Q CB 1.245 30.022 28.738 0.065 0.000 1.425 74 Q HN 0.152 nan 8.270 nan 0.000 0.437 75 D N 1.727 122.144 120.400 0.029 0.000 2.482 75 D HA 0.061 4.637 4.640 -0.107 0.000 0.244 75 D C -1.071 175.233 176.300 0.007 0.000 1.242 75 D CA 0.611 54.609 54.000 -0.004 0.000 1.097 75 D CB -0.103 40.691 40.800 -0.010 0.000 1.109 75 D HN 0.218 nan 8.370 nan 0.000 0.510 76 K N 1.255 121.663 120.400 0.012 0.000 2.512 76 K HA 0.696 4.952 4.320 -0.107 0.000 0.263 76 K C -0.735 175.884 176.600 0.033 0.000 0.966 76 K CA -1.236 55.071 56.287 0.034 0.000 0.851 76 K CB 1.924 34.460 32.500 0.060 0.000 1.395 76 K HN 0.137 nan 8.250 nan 0.000 0.440 77 A N 0.384 123.247 122.820 0.071 0.000 1.900 77 A HA -0.091 4.165 4.320 -0.107 0.000 0.251 77 A C -0.169 177.511 177.584 0.160 0.000 1.334 77 A CA 0.644 52.763 52.037 0.136 0.000 0.728 77 A CB -1.922 17.024 19.000 -0.089 0.000 1.197 77 A HN 0.690 nan 8.150 nan 0.000 0.278 78 V N 0.438 120.444 119.914 0.153 0.000 2.864 78 V HA 0.939 4.995 4.120 -0.107 0.000 0.314 78 V C -0.221 175.872 176.094 -0.002 0.000 1.073 78 V CA -1.014 61.329 62.300 0.072 0.000 0.956 78 V CB 2.027 33.839 31.823 -0.018 0.000 1.023 78 V HN 1.572 nan 8.190 nan 0.000 0.435 79 L N 4.028 125.196 121.223 -0.092 0.000 2.341 79 L HA 0.882 5.158 4.340 -0.107 0.000 0.278 79 L C -0.288 176.469 176.870 -0.190 0.000 1.005 79 L CA 0.035 54.705 54.840 -0.283 0.000 0.818 79 L CB 1.365 43.014 42.059 -0.683 0.000 1.259 79 L HN 1.109 nan 8.230 nan 0.000 0.418 80 K N 3.095 123.384 120.400 -0.185 0.000 2.507 80 K HA 0.936 5.192 4.320 -0.107 0.000 0.284 80 K C -0.163 176.355 176.600 -0.137 0.000 1.038 80 K CA -0.591 55.626 56.287 -0.116 0.000 0.903 80 K CB 0.850 33.315 32.500 -0.059 0.000 1.531 80 K HN 1.013 nan 8.250 nan 0.000 0.430 81 G N -0.645 108.101 108.800 -0.090 0.000 2.693 81 G HA2 0.183 4.079 3.960 -0.107 0.000 0.226 81 G HA3 0.183 4.079 3.960 -0.107 0.000 0.226 81 G C 0.594 175.439 174.900 -0.091 0.000 1.354 81 G CA 0.387 45.444 45.100 -0.072 0.000 0.873 81 G HN 1.850 nan 8.290 nan 0.000 0.562 82 G N -0.801 107.982 108.800 -0.029 0.000 2.583 82 G HA2 -0.070 3.826 3.960 -0.107 0.000 0.292 82 G HA3 -0.070 3.826 3.960 -0.107 0.000 0.292 82 G C -0.304 174.603 174.900 0.011 0.000 1.203 82 G CA 1.706 46.824 45.100 0.030 0.000 0.987 82 G HN 1.601 nan 8.290 nan 0.000 0.554 83 P HA 0.237 nan 4.420 nan 0.000 0.255 83 P C 0.748 178.011 177.300 -0.061 0.000 1.248 83 P CA 0.281 63.369 63.100 -0.020 0.000 0.807 83 P CB 0.037 31.735 31.700 -0.004 0.000 1.150 84 L N 0.869 122.023 121.223 -0.115 0.000 2.371 84 L HA 0.304 4.580 4.340 -0.107 0.000 0.272 84 L C 0.343 177.224 176.870 0.019 0.000 1.124 84 L CA -0.118 54.667 54.840 -0.090 0.000 0.816 84 L CB 0.340 42.261 42.059 -0.229 0.000 1.129 84 L HN -0.221 nan 8.230 nan 0.000 0.448 85 D N 3.063 123.523 120.400 0.100 0.000 2.414 85 D HA 0.519 5.095 4.640 -0.107 0.000 0.232 85 D C 0.486 176.837 176.300 0.086 0.000 1.070 85 D CA 0.384 54.425 54.000 0.068 0.000 0.839 85 D CB 1.875 42.704 40.800 0.049 0.000 1.079 85 D HN 0.785 nan 8.370 nan 0.000 0.521 86 G N 2.263 111.084 108.800 0.034 0.000 2.548 86 G HA2 -0.120 3.776 3.960 -0.107 0.000 0.208 86 G HA3 -0.120 3.776 3.960 -0.107 0.000 0.208 86 G C -0.292 174.621 174.900 0.021 0.000 1.308 86 G CA -0.373 44.714 45.100 -0.020 0.000 0.924 86 G HN 0.598 nan 8.290 nan 0.000 0.540 87 T N -2.088 112.421 114.554 -0.075 0.000 2.829 87 T HA 0.705 4.991 4.350 -0.107 0.000 0.280 87 T C -0.804 173.803 174.700 -0.156 0.000 0.999 87 T CA -0.554 61.518 62.100 -0.046 0.000 0.983 87 T CB 1.897 70.707 68.868 -0.097 0.000 0.968 87 T HN 0.771 nan 8.240 nan 0.000 0.446 88 Y N 0.807 120.988 120.300 -0.197 0.000 2.364 88 Y HA 0.563 5.048 4.550 -0.108 0.000 0.340 88 Y C 0.700 176.462 175.900 -0.230 0.000 0.975 88 Y CA -1.236 56.736 58.100 -0.213 0.000 1.089 88 Y CB 2.001 40.365 38.460 -0.159 0.000 1.192 88 Y HN 0.573 nan 8.280 nan 0.000 0.454 89 R N 3.205 123.489 120.500 -0.360 0.000 2.346 89 R HA 0.415 4.691 4.340 -0.107 0.000 0.311 89 R C -1.198 174.977 176.300 -0.209 0.000 0.983 89 R CA -1.019 54.844 56.100 -0.394 0.000 0.880 89 R CB 0.849 30.638 30.300 -0.851 0.000 1.100 89 R HN 0.703 nan 8.270 nan 0.000 0.453 90 L N 5.716 126.909 121.223 -0.051 0.000 2.462 90 L HA 0.111 4.386 4.340 -0.107 0.000 0.272 90 L C 0.401 177.210 176.870 -0.103 0.000 1.166 90 L CA 0.852 55.529 54.840 -0.273 0.000 0.880 90 L CB 0.719 42.477 42.059 -0.501 0.000 1.142 90 L HN 0.877 nan 8.230 nan 0.000 0.473 91 I N 2.482 123.061 120.570 0.016 0.000 3.883 91 I HA 0.195 4.301 4.170 -0.107 0.000 0.305 91 I C -0.340 175.903 176.117 0.209 0.000 1.247 91 I CA 0.074 61.502 61.300 0.213 0.000 1.350 91 I CB 0.252 38.458 38.000 0.343 0.000 1.194 91 I HN 0.906 nan 8.210 nan 0.000 0.441 92 Q N 0.419 120.306 119.800 0.145 0.000 2.776 92 Q HA 0.364 4.640 4.340 -0.107 0.000 0.289 92 Q C -1.347 174.786 176.000 0.221 0.000 0.912 92 Q CA -0.830 55.107 55.803 0.224 0.000 0.789 92 Q CB 1.180 29.982 28.738 0.107 0.000 1.498 92 Q HN 0.143 nan 8.270 nan 0.000 0.408 93 F N -1.133 118.937 119.950 0.200 0.000 2.613 93 F HA 0.941 5.408 4.527 -0.100 0.000 0.314 93 F C -0.963 174.852 175.800 0.025 0.000 1.075 93 F CA -0.550 57.470 58.000 0.034 0.000 0.945 93 F CB 1.962 40.938 39.000 -0.040 0.000 1.310 93 F HN 0.916 nan 8.300 nan 0.000 0.467 94 H N -0.623 118.536 119.070 0.148 0.000 2.918 94 H HA 0.626 5.122 4.556 -0.101 0.000 0.303 94 H C -2.300 172.857 175.328 -0.285 0.000 1.380 94 H CA -1.129 54.856 56.048 -0.106 0.000 1.134 94 H CB 1.611 31.313 29.762 -0.101 0.000 1.842 94 H HN 0.658 nan 8.280 nan 0.000 0.533 95 F N -0.310 119.563 119.950 -0.127 0.000 2.631 95 F HA 0.520 4.978 4.527 -0.114 0.000 0.328 95 F C 0.124 175.945 175.800 0.034 0.000 1.067 95 F CA -0.669 57.359 58.000 0.047 0.000 0.969 95 F CB 1.793 40.962 39.000 0.281 0.000 1.332 95 F HN 0.418 nan 8.300 nan 0.000 0.490 96 H N -0.052 119.353 119.070 0.558 0.000 2.667 96 H HA 0.355 4.850 4.556 -0.101 0.000 0.353 96 H C -1.534 174.114 175.328 0.532 0.000 1.072 96 H CA -0.896 55.354 56.048 0.336 0.000 1.214 96 H CB 2.112 32.031 29.762 0.262 0.000 1.600 96 H HN 0.812 nan 8.280 nan 0.000 0.527 97 W N 1.693 123.225 121.300 0.387 0.000 3.018 97 W HA 0.694 5.280 4.660 -0.124 0.000 0.352 97 W C -0.781 175.936 176.519 0.330 0.000 1.230 97 W CA -1.309 56.223 57.345 0.312 0.000 1.162 97 W CB 0.507 30.162 29.460 0.325 0.000 1.483 97 W HN 0.682 nan 8.180 nan 0.000 0.584 98 G N -0.267 108.811 108.800 0.462 0.000 2.705 98 G HA2 0.428 4.324 3.960 -0.107 0.000 0.299 98 G HA3 0.428 4.324 3.960 -0.107 0.000 0.299 98 G C 0.187 175.314 174.900 0.378 0.000 1.315 98 G CA -0.425 44.907 45.100 0.385 0.000 1.045 98 G HN 0.925 nan 8.290 nan 0.000 0.517 99 S N -1.522 114.356 115.700 0.296 0.000 2.528 99 S HA 0.310 4.716 4.470 -0.107 0.000 0.219 99 S C 0.621 175.327 174.600 0.176 0.000 0.985 99 S CA 0.033 58.371 58.200 0.230 0.000 0.914 99 S CB -0.290 63.026 63.200 0.193 0.000 0.776 99 S HN 0.310 nan 8.310 nan 0.000 0.526 100 L N 0.549 121.871 121.223 0.163 0.000 2.376 100 L HA 0.489 4.765 4.340 -0.107 0.000 0.258 100 L C -0.123 176.799 176.870 0.086 0.000 1.013 100 L CA -0.931 53.972 54.840 0.106 0.000 0.822 100 L CB 1.587 43.699 42.059 0.088 0.000 1.388 100 L HN -0.192 nan 8.230 nan 0.000 0.413 101 D N 1.252 121.683 120.400 0.051 0.000 2.218 101 D HA -0.097 4.479 4.640 -0.107 0.000 0.204 101 D C 1.807 178.111 176.300 0.006 0.000 0.976 101 D CA 1.417 55.436 54.000 0.031 0.000 0.853 101 D CB 0.066 40.873 40.800 0.012 0.000 0.939 101 D HN 0.821 nan 8.370 nan 0.000 0.481 102 G N -0.156 108.643 108.800 -0.002 0.000 2.776 102 G HA2 -0.080 3.816 3.960 -0.107 0.000 0.209 102 G HA3 -0.080 3.816 3.960 -0.107 0.000 0.209 102 G C 0.500 175.353 174.900 -0.078 0.000 1.145 102 G CA 0.233 45.309 45.100 -0.040 0.000 0.791 102 G HN 0.396 nan 8.290 nan 0.000 0.530 103 Q N -3.683 116.074 119.800 -0.072 0.000 2.590 103 Q HA 0.594 4.870 4.340 -0.107 0.000 0.295 103 Q C 0.096 175.950 176.000 -0.243 0.000 0.973 103 Q CA -0.505 55.163 55.803 -0.224 0.000 0.768 103 Q CB 1.431 30.082 28.738 -0.146 0.000 1.479 103 Q HN 0.381 nan 8.270 nan 0.000 0.419 104 G N 0.486 108.881 108.800 -0.674 0.000 3.211 104 G HA2 -0.161 3.735 3.960 -0.107 0.000 0.202 104 G HA3 -0.161 3.735 3.960 -0.107 0.000 0.202 104 G C 0.070 174.792 174.900 -0.296 0.000 1.035 104 G CA 0.089 44.939 45.100 -0.416 0.000 0.846 104 G HN 1.128 nan 8.290 nan 0.000 0.464 105 S N 0.504 116.094 115.700 -0.184 0.000 2.603 105 S HA 0.597 5.003 4.470 -0.107 0.000 0.268 105 S C 0.834 175.439 174.600 0.008 0.000 1.317 105 S CA 0.623 58.885 58.200 0.103 0.000 1.012 105 S CB 2.074 65.487 63.200 0.354 0.000 0.926 105 S HN 0.378 nan 8.310 nan 0.000 0.539 106 E N 0.633 120.937 120.200 0.173 0.000 2.079 106 E HA 0.040 4.326 4.350 -0.107 0.000 0.191 106 E C -0.089 176.516 176.600 0.009 0.000 0.961 106 E CA 0.455 56.914 56.400 0.099 0.000 0.823 106 E CB -0.183 29.517 29.700 -0.000 0.000 0.789 106 E HN 0.770 nan 8.360 nan 0.000 0.459 107 H N 0.662 119.850 119.070 0.197 0.000 2.615 107 H HA 0.139 4.630 4.556 -0.107 0.000 0.363 107 H C 0.060 175.544 175.328 0.260 0.000 1.148 107 H CA 0.477 56.645 56.048 0.199 0.000 1.401 107 H CB 0.946 30.869 29.762 0.268 0.000 1.461 107 H HN 0.031 nan 8.280 nan 0.000 0.588 108 T N -1.125 113.551 114.554 0.203 0.000 2.916 108 T HA 0.605 4.891 4.350 -0.107 0.000 0.292 108 T C -0.902 173.779 174.700 -0.031 0.000 1.055 108 T CA -1.024 61.094 62.100 0.031 0.000 1.009 108 T CB 1.242 70.081 68.868 -0.049 0.000 1.118 108 T HN 0.271 nan 8.240 nan 0.000 0.497 109 V N 2.341 122.181 119.914 -0.123 0.000 2.349 109 V HA 0.364 4.420 4.120 -0.107 0.000 0.284 109 V C -0.515 175.490 176.094 -0.147 0.000 1.014 109 V CA -0.622 61.577 62.300 -0.168 0.000 0.826 109 V CB 0.651 32.417 31.823 -0.095 0.000 1.009 109 V HN 1.111 nan 8.190 nan 0.000 0.431 110 D N 4.702 125.014 120.400 -0.146 0.000 2.708 110 D HA -0.172 4.404 4.640 -0.107 0.000 0.236 110 D C 1.048 177.296 176.300 -0.086 0.000 1.146 110 D CA 0.920 54.864 54.000 -0.093 0.000 0.662 110 D CB -0.461 40.303 40.800 -0.061 0.000 1.059 110 D HN 0.793 nan 8.370 nan 0.000 0.428 111 K N -2.654 117.688 120.400 -0.096 0.000 3.547 111 K HA -0.259 3.997 4.320 -0.107 0.000 0.309 111 K C 0.547 177.074 176.600 -0.122 0.000 1.324 111 K CA 1.336 57.570 56.287 -0.089 0.000 0.988 111 K CB -1.378 31.084 32.500 -0.064 0.000 1.261 111 K HN 0.611 nan 8.250 nan 0.000 0.444 112 K N 2.364 122.665 120.400 -0.165 0.000 2.322 112 K HA 0.129 4.385 4.320 -0.107 0.000 0.283 112 K C -0.464 175.955 176.600 -0.301 0.000 1.042 112 K CA 0.085 56.220 56.287 -0.253 0.000 0.958 112 K CB 0.509 32.808 32.500 -0.335 0.000 0.984 112 K HN -0.025 nan 8.250 nan 0.000 0.473 113 K N 3.682 123.902 120.400 -0.300 0.000 2.185 113 K HA 0.183 4.439 4.320 -0.107 0.000 0.269 113 K C -0.890 175.521 176.600 -0.316 0.000 0.987 113 K CA -0.614 55.510 56.287 -0.272 0.000 0.865 113 K CB 0.899 33.225 32.500 -0.290 0.000 1.090 113 K HN 0.396 nan 8.250 nan 0.000 0.450 114 Y N 0.108 120.286 120.300 -0.204 0.000 2.408 114 Y HA 0.150 4.635 4.550 -0.108 0.000 0.324 114 Y C 1.487 177.359 175.900 -0.048 0.000 1.302 114 Y CA -0.036 57.998 58.100 -0.111 0.000 1.384 114 Y CB 0.961 39.389 38.460 -0.053 0.000 1.367 114 Y HN 0.736 nan 8.280 nan 0.000 0.525 115 A N 0.821 123.753 122.820 0.188 0.000 2.015 115 A HA 0.333 4.588 4.320 -0.107 0.000 0.219 115 A C 0.795 178.502 177.584 0.205 0.000 1.163 115 A CA 1.681 53.797 52.037 0.132 0.000 0.646 115 A CB -0.567 18.494 19.000 0.102 0.000 0.806 115 A HN 0.769 nan 8.150 nan 0.000 0.448 116 A N -1.885 121.108 122.820 0.288 0.000 2.540 116 A HA 0.662 4.918 4.320 -0.107 0.000 0.291 116 A C -1.060 176.774 177.584 0.417 0.000 1.083 116 A CA -0.197 52.072 52.037 0.388 0.000 0.650 116 A CB 0.671 19.928 19.000 0.428 0.000 1.292 116 A HN 0.219 nan 8.150 nan 0.000 0.435 117 E N -0.094 120.370 120.200 0.440 0.000 2.304 117 E HA 0.498 4.784 4.350 -0.107 0.000 0.277 117 E C -2.034 174.665 176.600 0.166 0.000 0.898 117 E CA -0.645 55.928 56.400 0.288 0.000 0.764 117 E CB 1.787 31.631 29.700 0.239 0.000 1.216 117 E HN 0.784 nan 8.360 nan 0.000 0.419 118 L N 4.519 125.769 121.223 0.046 0.000 2.289 118 L HA 0.430 4.706 4.340 -0.107 0.000 0.285 118 L C -1.459 175.326 176.870 -0.142 0.000 1.049 118 L CA -0.047 54.617 54.840 -0.293 0.000 0.804 118 L CB 0.962 42.834 42.059 -0.311 0.000 1.195 118 L HN 0.625 nan 8.230 nan 0.000 0.428 119 H N 5.563 124.451 119.070 -0.303 0.000 2.646 119 H HA 0.460 4.951 4.556 -0.108 0.000 0.328 119 H C -1.069 174.146 175.328 -0.188 0.000 0.998 119 H CA -0.832 55.111 56.048 -0.175 0.000 1.225 119 H CB 1.416 31.078 29.762 -0.165 0.000 1.457 119 H HN 0.503 nan 8.280 nan 0.000 0.505 120 L N 4.694 125.955 121.223 0.063 0.000 2.262 120 L HA 0.260 4.536 4.340 -0.107 0.000 0.288 120 L C -0.400 176.436 176.870 -0.057 0.000 1.035 120 L CA -0.719 54.133 54.840 0.020 0.000 0.820 120 L CB 1.142 43.257 42.059 0.092 0.000 1.204 120 L HN 0.361 nan 8.230 nan 0.000 0.424 121 V N 2.872 122.732 119.914 -0.090 0.000 2.432 121 V HA 0.315 4.371 4.120 -0.107 0.000 0.275 121 V C -0.422 175.577 176.094 -0.159 0.000 1.043 121 V CA -0.558 61.739 62.300 -0.004 0.000 0.925 121 V CB 0.712 32.648 31.823 0.189 0.000 0.985 121 V HN 0.625 nan 8.190 nan 0.000 0.466 122 H N 3.343 122.506 119.070 0.155 0.000 2.690 122 H HA 0.621 5.115 4.556 -0.104 0.000 0.368 122 H C -0.730 174.808 175.328 0.350 0.000 1.150 122 H CA -0.716 55.437 56.048 0.175 0.000 1.174 122 H CB 1.505 31.319 29.762 0.086 0.000 1.684 122 H HN 0.785 nan 8.280 nan 0.000 0.538 123 W N 1.147 122.665 121.300 0.364 0.000 2.666 123 W HA 0.429 5.024 4.660 -0.108 0.000 0.334 123 W C -0.593 175.923 176.519 -0.006 0.000 1.051 123 W CA -0.923 56.555 57.345 0.222 0.000 1.224 123 W CB 0.880 30.456 29.460 0.193 0.000 1.405 123 W HN 0.461 nan 8.180 nan 0.000 0.513 124 N N 3.225 121.890 118.700 -0.058 0.000 2.427 124 N HA -0.019 4.656 4.740 -0.107 0.000 0.269 124 N C 0.649 176.068 175.510 -0.150 0.000 1.235 124 N CA 0.573 53.223 53.050 -0.666 0.000 0.934 124 N CB 0.804 38.945 38.487 -0.576 0.000 1.121 124 N HN 0.539 nan 8.380 nan 0.000 0.480 128 Y N 1.749 122.086 120.300 0.062 0.000 2.468 128 Y HA 0.279 4.765 4.550 -0.107 0.000 0.268 128 Y C 1.721 177.644 175.900 0.039 0.000 1.177 128 Y CA 0.209 58.331 58.100 0.037 0.000 1.265 128 Y CB 1.413 39.874 38.460 0.002 0.000 1.103 128 Y HN 0.468 nan 8.280 nan 0.000 0.522 129 G N 1.033 109.965 108.800 0.220 0.000 2.990 129 G HA2 -0.356 3.540 3.960 -0.107 0.000 0.225 129 G HA3 -0.356 3.540 3.960 -0.107 0.000 0.225 129 G C -0.084 174.789 174.900 -0.044 0.000 1.304 129 G CA 0.766 45.951 45.100 0.141 0.000 0.816 129 G HN 0.469 nan 8.290 nan 0.000 0.528 130 D N -1.775 118.399 120.400 -0.377 0.000 2.692 130 D HA 0.515 5.091 4.640 -0.107 0.000 0.303 130 D C 0.608 176.323 176.300 -0.976 0.000 1.278 130 D CA -0.200 53.163 54.000 -1.062 0.000 0.852 130 D CB -0.124 40.372 40.800 -0.506 0.000 1.375 130 D HN 0.334 nan 8.370 nan 0.000 0.453 131 F N 0.923 120.112 119.950 -1.268 0.000 2.095 131 F HA 0.059 4.526 4.527 -0.100 0.000 0.298 131 F C 2.223 177.842 175.800 -0.302 0.000 1.104 131 F CA 2.680 60.268 58.000 -0.687 0.000 1.232 131 F CB -0.426 38.268 39.000 -0.509 0.000 0.987 131 F HN 0.517 nan 8.300 nan 0.000 0.475 132 G N -0.197 108.550 108.800 -0.088 0.000 2.440 132 G HA2 -0.378 3.518 3.960 -0.107 0.000 0.218 132 G HA3 -0.378 3.518 3.960 -0.107 0.000 0.218 132 G C 1.608 176.405 174.900 -0.173 0.000 1.154 132 G CA 1.233 46.289 45.100 -0.074 0.000 0.767 132 G HN 0.335 nan 8.290 nan 0.000 0.552 133 K N 1.053 121.347 120.400 -0.177 0.000 2.155 133 K HA 0.284 4.540 4.320 -0.107 0.000 0.203 133 K C 2.609 179.059 176.600 -0.249 0.000 1.052 133 K CA 1.333 57.524 56.287 -0.160 0.000 0.948 133 K CB -0.567 31.887 32.500 -0.075 0.000 0.728 133 K HN 0.161 nan 8.250 nan 0.000 0.448 134 A N 0.499 123.175 122.820 -0.242 0.000 1.933 134 A HA -0.091 4.165 4.320 -0.107 0.000 0.218 134 A C 1.849 179.220 177.584 -0.356 0.000 1.175 134 A CA 1.685 53.579 52.037 -0.238 0.000 0.628 134 A CB -0.869 18.107 19.000 -0.040 0.000 0.814 134 A HN 0.284 nan 8.150 nan 0.000 0.444 135 V N -2.765 116.890 119.914 -0.433 0.000 3.611 135 V HA 0.054 4.110 4.120 -0.107 0.000 0.281 135 V C 0.849 176.802 176.094 -0.235 0.000 1.247 135 V CA 1.166 63.253 62.300 -0.355 0.000 1.198 135 V CB -1.051 30.531 31.823 -0.401 0.000 0.977 135 V HN 0.605 nan 8.190 nan 0.000 0.445 136 Q N -0.074 119.569 119.800 -0.261 0.000 2.159 136 Q HA 0.328 4.604 4.340 -0.107 0.000 0.217 136 Q C -0.341 175.506 176.000 -0.255 0.000 0.818 136 Q CA -0.114 55.564 55.803 -0.209 0.000 1.008 136 Q CB 0.830 29.457 28.738 -0.185 0.000 1.148 136 Q HN 0.673 nan 8.270 nan 0.000 0.491 137 Q N 0.522 120.126 119.800 -0.326 0.000 2.394 137 Q HA 0.259 4.535 4.340 -0.107 0.000 0.273 137 Q C -2.096 173.808 176.000 -0.159 0.000 1.089 137 Q CA -2.098 53.499 55.803 -0.343 0.000 0.812 137 Q CB 1.670 29.927 28.738 -0.803 0.000 1.353 137 Q HN -0.106 nan 8.270 nan 0.000 0.438 138 P HA -0.129 nan 4.420 nan 0.000 0.222 138 P C 0.029 177.351 177.300 0.037 0.000 1.147 138 P CA 1.284 64.380 63.100 -0.007 0.000 0.790 138 P CB 0.386 32.094 31.700 0.013 0.000 0.780 139 D N -1.554 118.898 120.400 0.086 0.000 2.804 139 D HA 0.159 4.735 4.640 -0.107 0.000 0.308 139 D C 1.470 177.948 176.300 0.295 0.000 1.371 139 D CA -0.565 53.546 54.000 0.185 0.000 0.823 139 D CB -0.870 40.059 40.800 0.215 0.000 1.126 139 D HN -0.005 nan 8.370 nan 0.000 0.467 140 G N 0.129 109.022 108.800 0.155 0.000 2.464 140 G HA2 0.170 4.066 3.960 -0.107 0.000 0.217 140 G HA3 0.170 4.066 3.960 -0.107 0.000 0.217 140 G C 0.592 175.638 174.900 0.243 0.000 1.138 140 G CA 0.309 45.508 45.100 0.165 0.000 0.793 140 G HN 0.298 nan 8.290 nan 0.000 0.539 141 L N -0.584 120.771 121.223 0.220 0.000 2.333 141 L HA 0.777 5.053 4.340 -0.107 0.000 0.263 141 L C -0.675 176.248 176.870 0.089 0.000 1.014 141 L CA -1.213 53.765 54.840 0.230 0.000 0.820 141 L CB 2.503 44.591 42.059 0.048 0.000 1.352 141 L HN -0.009 nan 8.230 nan 0.000 0.421 142 A N 1.483 124.291 122.820 -0.019 0.000 2.402 142 A HA 0.744 5.000 4.320 -0.107 0.000 0.291 142 A C -1.263 176.168 177.584 -0.256 0.000 1.051 142 A CA -0.427 51.379 52.037 -0.385 0.000 0.716 142 A CB 1.615 20.104 19.000 -0.852 0.000 1.223 142 A HN 0.324 nan 8.150 nan 0.000 0.425 143 V N 3.202 122.788 119.914 -0.546 0.000 2.448 143 V HA 0.414 4.470 4.120 -0.107 0.000 0.295 143 V C -0.531 175.346 176.094 -0.361 0.000 1.025 143 V CA -0.546 61.443 62.300 -0.518 0.000 0.859 143 V CB 1.432 32.545 31.823 -1.183 0.000 0.988 143 V HN 0.816 nan 8.190 nan 0.000 0.431 144 L N 5.291 126.473 121.223 -0.069 0.000 2.261 144 L HA 0.776 5.052 4.340 -0.107 0.000 0.289 144 L C 0.571 177.494 176.870 0.090 0.000 1.059 144 L CA 0.376 55.206 54.840 -0.017 0.000 0.816 144 L CB 0.664 42.747 42.059 0.039 0.000 1.191 144 L HN 0.706 nan 8.230 nan 0.000 0.431 145 G N 6.345 115.228 108.800 0.138 0.000 2.356 145 G HA2 0.642 4.538 3.960 -0.107 0.000 0.322 145 G HA3 0.642 4.538 3.960 -0.107 0.000 0.322 145 G C -0.908 173.953 174.900 -0.064 0.000 1.125 145 G CA -0.454 44.770 45.100 0.207 0.000 0.885 145 G HN 0.601 nan 8.290 nan 0.000 0.467 146 I N 1.508 122.020 120.570 -0.097 0.000 2.499 146 I HA 0.298 4.404 4.170 -0.107 0.000 0.288 146 I C -0.832 175.188 176.117 -0.162 0.000 1.048 146 I CA -0.658 60.546 61.300 -0.159 0.000 1.062 146 I CB 2.116 40.094 38.000 -0.036 0.000 1.238 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.804 125.715 119.950 -0.064 0.000 2.418 147 F HA 0.399 4.862 4.527 -0.107 0.000 0.341 147 F C -0.018 175.721 175.800 -0.101 0.000 1.120 147 F CA -0.333 57.540 58.000 -0.212 0.000 1.232 147 F CB 0.567 39.040 39.000 -0.878 0.000 1.175 147 F HN 0.152 nan 8.300 nan 0.000 0.569 148 L N 2.912 124.278 121.223 0.239 0.000 2.362 148 L HA 0.468 4.744 4.340 -0.107 0.000 0.275 148 L C -0.412 176.607 176.870 0.248 0.000 0.998 148 L CA -0.702 54.264 54.840 0.209 0.000 0.820 148 L CB 1.835 44.022 42.059 0.214 0.000 1.270 148 L HN 0.617 nan 8.230 nan 0.000 0.415 149 K N 1.754 122.276 120.400 0.205 0.000 2.340 149 K HA 0.826 5.082 4.320 -0.107 0.000 0.244 149 K C -1.315 175.339 176.600 0.090 0.000 0.973 149 K CA -0.925 55.483 56.287 0.202 0.000 0.828 149 K CB 2.092 34.739 32.500 0.245 0.000 1.226 149 K HN 0.164 nan 8.250 nan 0.000 0.437 150 V N 1.788 121.734 119.914 0.053 0.000 2.406 150 V HA 0.521 4.577 4.120 -0.107 0.000 0.272 150 V C 0.459 176.560 176.094 0.011 0.000 1.043 150 V CA 0.608 62.914 62.300 0.009 0.000 0.915 150 V CB 0.293 32.111 31.823 -0.008 0.000 0.988 150 V HN 1.101 nan 8.190 nan 0.000 0.466 151 G N 3.676 112.477 108.800 0.003 0.000 3.074 151 G HA2 0.255 4.151 3.960 -0.107 0.000 0.127 151 G HA3 0.255 4.151 3.960 -0.107 0.000 0.127 151 G C -0.047 174.852 174.900 -0.001 0.000 1.216 151 G CA 0.274 45.377 45.100 0.006 0.000 1.390 151 G HN 0.808 nan 8.290 nan 0.000 0.676 152 S N 0.633 116.336 115.700 0.006 0.000 2.585 152 S HA 0.634 5.040 4.470 -0.107 0.000 0.273 152 S C 0.573 175.174 174.600 0.001 0.000 1.339 152 S CA 0.472 58.675 58.200 0.004 0.000 1.028 152 S CB 1.264 64.470 63.200 0.010 0.000 0.906 152 S HN 1.758 nan 8.310 nan 0.000 0.528 153 A N 1.369 124.188 122.820 -0.002 0.000 2.386 153 A HA 0.494 4.750 4.320 -0.107 0.000 0.248 153 A C 0.278 177.871 177.584 0.015 0.000 1.082 153 A CA -0.468 51.567 52.037 -0.004 0.000 0.789 153 A CB 0.020 19.018 19.000 -0.004 0.000 1.025 153 A HN 0.791 nan 8.150 nan 0.000 0.490 154 K N 2.311 122.726 120.400 0.024 0.000 2.347 154 K HA 0.453 4.709 4.320 -0.107 0.000 0.262 154 K C -2.311 174.332 176.600 0.071 0.000 1.052 154 K CA -2.244 54.075 56.287 0.053 0.000 0.946 154 K CB 1.041 33.586 32.500 0.075 0.000 1.220 154 K HN 0.275 nan 8.250 nan 0.000 0.450 155 P HA -0.147 nan 4.420 nan 0.000 0.216 155 P C 0.880 178.248 177.300 0.113 0.000 1.153 155 P CA 1.279 64.422 63.100 0.071 0.000 0.858 155 P CB 0.272 32.002 31.700 0.050 0.000 0.789 156 G N -0.947 107.928 108.800 0.125 0.000 2.559 156 G HA2 -0.176 3.720 3.960 -0.107 0.000 0.216 156 G HA3 -0.176 3.720 3.960 -0.107 0.000 0.216 156 G C 1.272 176.387 174.900 0.357 0.000 1.126 156 G CA 0.178 45.384 45.100 0.177 0.000 0.778 156 G HN 0.250 nan 8.290 nan 0.000 0.543 157 L N -0.489 120.914 121.223 0.299 0.000 2.477 157 L HA 0.318 4.594 4.340 -0.107 0.000 0.220 157 L C 2.466 179.496 176.870 0.267 0.000 1.106 157 L CA 0.913 55.960 54.840 0.345 0.000 0.851 157 L CB 0.059 42.259 42.059 0.235 0.000 0.994 157 L HN 0.141 nan 8.230 nan 0.000 0.462 158 Q N 0.478 120.399 119.800 0.200 0.000 2.152 158 Q HA -0.247 4.029 4.340 -0.107 0.000 0.206 158 Q C 2.059 178.158 176.000 0.166 0.000 0.985 158 Q CA 1.945 57.832 55.803 0.140 0.000 0.863 158 Q CB -0.115 28.684 28.738 0.101 0.000 0.904 158 Q HN 0.475 nan 8.270 nan 0.000 0.422 159 K N -1.030 119.531 120.400 0.268 0.000 2.147 159 K HA -0.099 4.157 4.320 -0.107 0.000 0.205 159 K C 1.957 178.741 176.600 0.307 0.000 1.049 159 K CA 1.330 57.800 56.287 0.306 0.000 0.936 159 K CB -0.046 32.700 32.500 0.410 0.000 0.722 159 K HN 0.090 nan 8.250 nan 0.000 0.446 160 V N 0.828 120.871 119.914 0.216 0.000 2.323 160 V HA -0.201 3.855 4.120 -0.107 0.000 0.244 160 V C 2.273 178.239 176.094 -0.213 0.000 1.041 160 V CA 1.339 63.575 62.300 -0.106 0.000 1.025 160 V CB -0.254 31.547 31.823 -0.036 0.000 0.656 160 V HN 0.051 nan 8.190 nan 0.000 0.451 161 V N 0.360 120.248 119.914 -0.043 0.000 2.287 161 V HA -0.288 3.768 4.120 -0.107 0.000 0.248 161 V C 2.181 178.214 176.094 -0.101 0.000 1.053 161 V CA 2.282 64.547 62.300 -0.057 0.000 1.027 161 V CB -0.707 31.125 31.823 0.016 0.000 0.646 161 V HN 0.573 nan 8.190 nan 0.000 0.447 162 D N -0.742 119.633 120.400 -0.041 0.000 2.312 162 D HA -0.073 4.503 4.640 -0.107 0.000 0.211 162 D C 1.835 178.093 176.300 -0.069 0.000 0.964 162 D CA 0.878 54.857 54.000 -0.036 0.000 0.877 162 D CB 0.288 41.098 40.800 0.016 0.000 0.924 162 D HN 0.387 nan 8.370 nan 0.000 0.515 163 V N 0.468 120.305 119.914 -0.128 0.000 3.506 163 V HA 0.021 4.077 4.120 -0.107 0.000 0.263 163 V C 2.042 177.967 176.094 -0.281 0.000 1.203 163 V CA 0.281 62.477 62.300 -0.173 0.000 1.133 163 V CB -0.059 31.643 31.823 -0.202 0.000 0.802 163 V HN 0.110 nan 8.190 nan 0.000 0.459 164 L N 0.998 122.010 121.223 -0.351 0.000 2.191 164 L HA -0.147 4.129 4.340 -0.107 0.000 0.212 164 L C 2.411 179.140 176.870 -0.235 0.000 1.103 164 L CA 1.928 56.533 54.840 -0.392 0.000 0.769 164 L CB -0.810 40.983 42.059 -0.443 0.000 0.908 164 L HN 0.543 nan 8.230 nan 0.000 0.438 165 D N -0.385 119.916 120.400 -0.165 0.000 2.263 165 D HA -0.178 4.397 4.640 -0.107 0.000 0.208 165 D C 1.871 178.111 176.300 -0.100 0.000 0.971 165 D CA 1.499 55.433 54.000 -0.110 0.000 0.867 165 D CB -0.122 40.631 40.800 -0.078 0.000 0.929 165 D HN 0.427 nan 8.370 nan 0.000 0.492 166 S N 0.363 115.992 115.700 -0.118 0.000 2.548 166 S HA 0.079 4.485 4.470 -0.107 0.000 0.215 166 S C 1.596 176.130 174.600 -0.110 0.000 0.976 166 S CA -0.314 57.827 58.200 -0.098 0.000 0.908 166 S CB -0.674 62.474 63.200 -0.087 0.000 0.781 166 S HN 0.554 nan 8.310 nan 0.000 0.519 167 I N -2.341 118.143 120.570 -0.143 0.000 3.083 167 I HA 0.497 4.603 4.170 -0.107 0.000 0.336 167 I C 0.948 176.996 176.117 -0.115 0.000 1.497 167 I CA -0.751 60.469 61.300 -0.134 0.000 0.936 167 I CB 0.470 38.363 38.000 -0.178 0.000 1.671 167 I HN -0.053 nan 8.210 nan 0.000 0.535 168 K N 1.830 122.175 120.400 -0.092 0.000 2.063 168 K HA -0.070 4.186 4.320 -0.107 0.000 0.208 168 K C 0.805 177.379 176.600 -0.043 0.000 1.048 168 K CA 2.000 58.246 56.287 -0.068 0.000 0.928 168 K CB 0.067 32.535 32.500 -0.053 0.000 0.713 168 K HN 0.707 nan 8.250 nan 0.000 0.442 169 T N -1.367 113.162 114.554 -0.041 0.000 2.945 169 T HA 0.233 4.519 4.350 -0.107 0.000 0.286 169 T C -0.534 174.143 174.700 -0.038 0.000 1.025 169 T CA -1.100 60.984 62.100 -0.027 0.000 1.039 169 T CB 1.851 70.705 68.868 -0.023 0.000 1.068 169 T HN 0.095 nan 8.240 nan 0.000 0.497 170 K N 0.154 120.533 120.400 -0.034 0.000 2.511 170 K HA 0.289 4.545 4.320 -0.107 0.000 0.280 170 K C 1.416 177.970 176.600 -0.076 0.000 1.008 170 K CA 1.290 57.536 56.287 -0.068 0.000 1.050 170 K CB -0.636 31.817 32.500 -0.078 0.000 0.889 170 K HN 1.108 nan 8.250 nan 0.000 0.484 171 G N 3.194 111.939 108.800 -0.092 0.000 2.234 171 G HA2 -0.257 3.639 3.960 -0.107 0.000 0.235 171 G HA3 -0.257 3.639 3.960 -0.107 0.000 0.235 171 G C -0.336 174.524 174.900 -0.067 0.000 0.997 171 G CA 0.081 45.135 45.100 -0.078 0.000 0.623 171 G HN 0.603 nan 8.290 nan 0.000 0.514 172 K N 1.396 121.756 120.400 -0.066 0.000 2.298 172 K HA 0.546 4.802 4.320 -0.107 0.000 0.280 172 K C 0.367 176.921 176.600 -0.076 0.000 1.032 172 K CA 0.561 56.808 56.287 -0.066 0.000 0.958 172 K CB 1.363 33.823 32.500 -0.067 0.000 0.978 172 K HN 0.551 nan 8.250 nan 0.000 0.472 173 S N 0.304 115.960 115.700 -0.073 0.000 2.627 173 S HA 0.856 5.262 4.470 -0.107 0.000 0.283 173 S C -1.273 173.282 174.600 -0.075 0.000 1.127 173 S CA -0.949 57.203 58.200 -0.081 0.000 0.863 173 S CB 2.205 65.365 63.200 -0.066 0.000 1.121 173 S HN 0.679 nan 8.310 nan 0.000 0.479 174 A N 0.930 123.703 122.820 -0.079 0.000 2.574 174 A HA 0.643 4.899 4.320 -0.107 0.000 0.297 174 A C -1.416 176.163 177.584 -0.008 0.000 1.062 174 A CA -0.839 51.168 52.037 -0.050 0.000 0.686 174 A CB 0.912 19.871 19.000 -0.068 0.000 1.285 174 A HN 0.804 nan 8.150 nan 0.000 0.403 175 D N 0.389 120.799 120.400 0.017 0.000 2.488 175 D HA 0.284 4.860 4.640 -0.107 0.000 0.238 175 D C -1.114 175.274 176.300 0.148 0.000 1.138 175 D CA 1.484 55.511 54.000 0.045 0.000 0.873 175 D CB 0.537 41.349 40.800 0.021 0.000 1.183 175 D HN 0.349 nan 8.370 nan 0.000 0.458 176 F N 1.750 121.642 119.950 -0.097 0.000 2.946 176 F HA 0.070 4.540 4.527 -0.095 0.000 0.375 176 F C -0.204 175.544 175.800 -0.086 0.000 1.320 176 F CA -0.565 57.374 58.000 -0.101 0.000 1.181 176 F CB 0.475 39.375 39.000 -0.167 0.000 2.051 176 F HN 0.098 nan 8.300 nan 0.000 0.622 177 T N -1.143 113.298 114.554 -0.189 0.000 2.927 177 T HA 0.386 4.672 4.350 -0.107 0.000 0.281 177 T C 0.455 175.030 174.700 -0.209 0.000 0.998 177 T CA -0.170 61.830 62.100 -0.168 0.000 1.019 177 T CB 1.385 70.202 68.868 -0.085 0.000 1.061 177 T HN 0.474 nan 8.240 nan 0.000 0.518 178 N N -1.534 117.095 118.700 -0.119 0.000 2.741 178 N HA -0.186 4.490 4.740 -0.107 0.000 0.251 178 N C -0.894 174.565 175.510 -0.085 0.000 1.112 178 N CA 0.614 53.616 53.050 -0.081 0.000 0.750 178 N CB -1.852 36.590 38.487 -0.075 0.000 1.119 178 N HN 0.652 nan 8.380 nan 0.000 0.561 179 F N 1.732 121.537 119.950 -0.242 0.000 2.438 179 F HA 0.307 4.775 4.527 -0.098 0.000 0.356 179 F C 0.335 176.201 175.800 0.110 0.000 1.099 179 F CA -0.972 56.941 58.000 -0.146 0.000 1.185 179 F CB 0.663 39.536 39.000 -0.211 0.000 1.115 179 F HN -0.042 nan 8.300 nan 0.000 0.526 180 D N 8.755 128.714 120.400 -0.735 0.000 2.396 180 D HA 0.242 4.817 4.640 -0.107 0.000 0.225 180 D C -1.712 174.264 176.300 -0.540 0.000 1.121 180 D CA -2.348 51.403 54.000 -0.414 0.000 0.853 180 D CB 1.595 42.241 40.800 -0.256 0.000 1.043 180 D HN 0.318 nan 8.370 nan 0.000 0.500 181 P HA -0.065 nan 4.420 nan 0.000 0.230 181 P C 1.034 178.383 177.300 0.082 0.000 1.158 181 P CA 0.328 63.454 63.100 0.043 0.000 0.769 181 P CB 0.476 32.163 31.700 -0.021 0.000 0.807 182 R N -0.089 120.461 120.500 0.084 0.000 2.152 182 R HA -0.018 4.258 4.340 -0.107 0.000 0.232 182 R C 2.415 178.734 176.300 0.031 0.000 1.117 182 R CA 1.304 57.462 56.100 0.097 0.000 0.981 182 R CB -0.945 29.390 30.300 0.058 0.000 0.870 182 R HN 0.236 nan 8.270 nan 0.000 0.451 183 G N 0.115 108.903 108.800 -0.021 0.000 2.848 183 G HA2 -0.061 3.835 3.960 -0.107 0.000 0.208 183 G HA3 -0.061 3.835 3.960 -0.107 0.000 0.208 183 G C 1.058 176.001 174.900 0.072 0.000 1.152 183 G CA 0.074 45.177 45.100 0.005 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N -0.057 121.217 121.223 0.085 0.000 2.766 184 L HA 0.400 4.676 4.340 -0.107 0.000 0.242 184 L C 0.235 177.147 176.870 0.070 0.000 1.136 184 L CA -0.146 54.760 54.840 0.109 0.000 0.933 184 L CB 0.259 42.375 42.059 0.094 0.000 1.241 184 L HN 0.045 nan 8.230 nan 0.000 0.522 185 L N 2.031 123.285 121.223 0.052 0.000 2.312 185 L HA 0.398 4.674 4.340 -0.107 0.000 0.281 185 L C -1.828 175.052 176.870 0.016 0.000 1.070 185 L CA -1.788 53.068 54.840 0.027 0.000 0.805 185 L CB 0.742 42.805 42.059 0.007 0.000 1.174 185 L HN -0.140 nan 8.230 nan 0.000 0.434 186 P HA 0.118 nan 4.420 nan 0.000 0.277 186 P C 0.076 177.368 177.300 -0.014 0.000 1.276 186 P CA -0.384 62.718 63.100 0.003 0.000 0.788 186 P CB 1.147 32.847 31.700 0.001 0.000 1.114 187 E N -0.577 119.612 120.200 -0.018 0.000 2.031 187 E HA -0.072 4.214 4.350 -0.107 0.000 0.193 187 E C 0.906 177.481 176.600 -0.042 0.000 0.994 187 E CA 1.038 57.422 56.400 -0.028 0.000 0.800 187 E CB -0.200 29.484 29.700 -0.026 0.000 0.752 187 E HN 0.345 nan 8.360 nan 0.000 0.447 188 S N -0.301 115.366 115.700 -0.056 0.000 2.586 188 S HA 0.224 4.630 4.470 -0.107 0.000 0.274 188 S C 0.419 174.978 174.600 -0.069 0.000 1.281 188 S CA -0.506 57.648 58.200 -0.077 0.000 1.035 188 S CB 0.656 63.783 63.200 -0.122 0.000 0.962 188 S HN 0.162 nan 8.310 nan 0.000 0.512 189 L N 2.604 123.795 121.223 -0.053 0.000 2.818 189 L HA 0.300 4.576 4.340 -0.107 0.000 0.243 189 L C -0.195 176.708 176.870 0.055 0.000 1.185 189 L CA -0.263 54.576 54.840 -0.002 0.000 0.988 189 L CB 0.036 42.100 42.059 0.008 0.000 1.292 189 L HN 0.538 nan 8.230 nan 0.000 0.519 190 D N 1.227 121.567 120.400 -0.099 0.000 2.488 190 D HA 0.182 4.758 4.640 -0.107 0.000 0.238 190 D C -0.443 175.760 176.300 -0.161 0.000 1.138 190 D CA 0.831 54.694 54.000 -0.229 0.000 0.873 190 D CB 0.587 41.008 40.800 -0.631 0.000 1.183 190 D HN 0.125 nan 8.370 nan 0.000 0.458 191 Y N -1.075 119.168 120.300 -0.095 0.000 2.705 191 Y HA 0.630 5.117 4.550 -0.106 0.000 0.332 191 Y C -1.616 174.256 175.900 -0.047 0.000 1.221 191 Y CA -1.453 56.581 58.100 -0.110 0.000 1.059 191 Y CB 1.009 39.457 38.460 -0.019 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.804 122.386 121.300 0.470 0.000 2.689 192 W HA 0.640 5.235 4.660 -0.108 0.000 0.340 192 W C -0.800 175.986 176.519 0.446 0.000 1.060 192 W CA -0.739 56.815 57.345 0.348 0.000 1.218 192 W CB 2.357 31.982 29.460 0.275 0.000 1.410 192 W HN 0.740 nan 8.180 nan 0.000 0.528 193 T N 2.420 117.336 114.554 0.604 0.000 2.916 193 T HA 0.701 4.986 4.350 -0.107 0.000 0.305 193 T C -1.692 173.268 174.700 0.434 0.000 1.119 193 T CA -0.216 62.150 62.100 0.444 0.000 1.008 193 T CB 1.519 70.589 68.868 0.337 0.000 1.129 193 T HN 0.353 nan 8.240 nan 0.000 0.480 194 Y N 1.514 121.947 120.300 0.221 0.000 2.662 194 Y HA 0.724 5.210 4.550 -0.108 0.000 0.334 194 Y C -3.273 172.756 175.900 0.214 0.000 1.185 194 Y CA -2.268 55.942 58.100 0.183 0.000 1.074 194 Y CB 0.753 39.310 38.460 0.161 0.000 1.330 194 Y HN 0.413 nan 8.280 nan 0.000 0.458 195 P HA 0.480 nan 4.420 nan 0.000 0.287 195 P C -0.483 176.899 177.300 0.136 0.000 1.281 195 P CA 0.444 63.577 63.100 0.055 0.000 0.781 195 P CB 1.851 33.618 31.700 0.112 0.000 0.903 196 G N 1.902 110.778 108.800 0.126 0.000 3.003 196 G HA2 0.658 4.554 3.960 -0.107 0.000 0.243 196 G HA3 0.658 4.554 3.960 -0.107 0.000 0.243 196 G C -0.891 174.191 174.900 0.302 0.000 1.176 196 G CA -0.367 44.926 45.100 0.322 0.000 0.812 196 G HN 0.640 nan 8.290 nan 0.000 0.584 197 S N -1.576 114.377 115.700 0.422 0.000 2.732 197 S HA 0.725 5.131 4.470 -0.107 0.000 0.293 197 S C -0.605 174.237 174.600 0.404 0.000 1.159 197 S CA -0.768 57.609 58.200 0.295 0.000 0.847 197 S CB 0.986 64.298 63.200 0.186 0.000 1.169 197 S HN 0.590 nan 8.310 nan 0.000 0.501 198 L N 1.477 122.834 121.223 0.222 0.000 2.439 198 L HA 0.301 4.577 4.340 -0.107 0.000 0.269 198 L C 1.701 178.704 176.870 0.222 0.000 1.179 198 L CA 0.009 54.986 54.840 0.229 0.000 0.828 198 L CB 0.884 42.992 42.059 0.081 0.000 1.106 198 L HN 1.098 nan 8.230 nan 0.000 0.467 199 T N -3.520 111.212 114.554 0.296 0.000 3.107 199 T HA 0.062 4.348 4.350 -0.107 0.000 0.249 199 T C 0.546 175.345 174.700 0.166 0.000 1.096 199 T CA 0.123 62.368 62.100 0.242 0.000 1.012 199 T CB -0.283 68.740 68.868 0.258 0.000 0.977 199 T HN 0.722 nan 8.240 nan 0.000 0.527 200 T N -0.959 113.550 114.554 -0.075 0.000 2.907 200 T HA 0.646 4.932 4.350 -0.107 0.000 0.292 200 T C -3.373 170.713 174.700 -1.024 0.000 1.043 200 T CA -2.490 59.227 62.100 -0.639 0.000 1.003 200 T CB 1.814 70.469 68.868 -0.356 0.000 1.084 200 T HN -0.231 nan 8.240 nan 0.000 0.483 201 P HA 0.135 nan 4.420 nan 0.000 0.266 201 P C -1.639 174.968 177.300 -1.155 0.000 1.193 201 P CA -1.095 60.838 63.100 -1.944 0.000 0.770 201 P CB 0.109 29.991 31.700 -3.030 0.000 0.836 202 P HA 0.034 nan 4.420 nan 0.000 0.247 202 P C 0.152 177.162 177.300 -0.484 0.000 1.225 202 P CA 0.348 62.960 63.100 -0.814 0.000 0.768 202 P CB -0.146 31.396 31.700 -0.262 0.000 1.020 203 L N -2.695 118.271 121.223 -0.428 0.000 3.839 203 L HA -0.205 4.070 4.340 -0.107 0.000 0.416 203 L C 0.351 177.188 176.870 -0.056 0.000 1.195 203 L CA 0.052 54.782 54.840 -0.185 0.000 0.946 203 L CB -2.334 39.638 42.059 -0.145 0.000 1.891 203 L HN 0.089 nan 8.230 nan 0.000 0.963 204 L N 0.782 121.971 121.223 -0.056 0.000 2.490 204 L HA 0.018 4.294 4.340 -0.107 0.000 0.274 204 L C 1.241 178.121 176.870 0.017 0.000 1.201 204 L CA 0.424 55.252 54.840 -0.019 0.000 0.869 204 L CB 0.177 42.211 42.059 -0.042 0.000 1.123 204 L HN 0.171 nan 8.230 nan 0.000 0.484 205 E N 2.776 122.990 120.200 0.025 0.000 1.979 205 E HA 0.120 4.406 4.350 -0.107 0.000 0.285 205 E C -0.186 176.427 176.600 0.022 0.000 1.188 205 E CA -0.254 56.176 56.400 0.049 0.000 1.214 205 E CB 0.117 29.851 29.700 0.058 0.000 1.210 205 E HN 0.638 nan 8.360 nan 0.000 0.477 206 C N 0.824 120.127 119.300 0.006 0.000 3.525 206 C HA 0.225 4.621 4.460 -0.107 0.000 0.289 206 C C 0.573 175.549 174.990 -0.023 0.000 1.496 206 C CA -0.562 58.443 59.018 -0.022 0.000 1.804 206 C CB -0.433 27.263 27.740 -0.073 0.000 2.708 206 C HN 0.265 nan 8.230 nan 0.000 0.642 207 V N 1.707 121.598 119.914 -0.038 0.000 2.427 207 V HA 0.403 4.459 4.120 -0.107 0.000 0.286 207 V C 0.165 176.131 176.094 -0.213 0.000 1.034 207 V CA 0.369 62.562 62.300 -0.178 0.000 0.893 207 V CB 1.620 33.231 31.823 -0.353 0.000 0.982 207 V HN 0.347 nan 8.190 nan 0.000 0.452 208 T N 4.651 119.030 114.554 -0.291 0.000 2.738 208 T HA 0.317 4.603 4.350 -0.107 0.000 0.298 208 T C -0.582 173.861 174.700 -0.428 0.000 0.962 208 T CA -0.058 61.878 62.100 -0.272 0.000 0.972 208 T CB 0.123 68.837 68.868 -0.257 0.000 0.928 208 T HN 0.571 nan 8.240 nan 0.000 0.474 209 W N 3.737 124.801 121.300 -0.394 0.000 2.316 209 W HA 0.576 5.169 4.660 -0.111 0.000 0.311 209 W C -0.016 176.351 176.519 -0.253 0.000 1.217 209 W CA -0.734 56.386 57.345 -0.376 0.000 1.199 209 W CB 0.583 29.678 29.460 -0.608 0.000 1.202 209 W HN 0.444 nan 8.180 nan 0.000 0.528 210 I N 4.700 125.272 120.570 0.002 0.000 2.466 210 I HA 0.200 4.306 4.170 -0.107 0.000 0.279 210 I C -0.865 175.287 176.117 0.060 0.000 1.033 210 I CA -0.868 60.391 61.300 -0.068 0.000 1.123 210 I CB 0.940 38.714 38.000 -0.378 0.000 1.237 210 I HN -0.086 nan 8.210 nan 0.000 0.460 211 V N 6.936 126.972 119.914 0.203 0.000 2.347 211 V HA 0.366 4.422 4.120 -0.107 0.000 0.280 211 V C 0.387 176.620 176.094 0.232 0.000 1.021 211 V CA -0.596 61.792 62.300 0.146 0.000 0.847 211 V CB 1.603 33.489 31.823 0.104 0.000 0.990 211 V HN 0.497 nan 8.190 nan 0.000 0.444 212 L N 4.341 125.604 121.223 0.068 0.000 2.416 212 L HA 0.245 4.521 4.340 -0.107 0.000 0.272 212 L C 1.649 178.573 176.870 0.089 0.000 1.161 212 L CA 0.027 54.898 54.840 0.051 0.000 0.845 212 L CB 0.501 42.555 42.059 -0.009 0.000 1.119 212 L HN 0.708 nan 8.230 nan 0.000 0.464 213 K N 2.338 122.661 120.400 -0.128 0.000 2.103 213 K HA -0.074 4.182 4.320 -0.107 0.000 0.204 213 K C 0.706 177.332 176.600 0.043 0.000 1.052 213 K CA 0.760 56.945 56.287 -0.170 0.000 0.945 213 K CB 0.248 32.284 32.500 -0.773 0.000 0.722 213 K HN 0.625 nan 8.250 nan 0.000 0.443 214 E N 2.582 122.757 120.200 -0.042 0.000 2.223 214 E HA 0.130 4.416 4.350 -0.107 0.000 0.282 214 E C -2.350 174.280 176.600 0.050 0.000 1.046 214 E CA -2.497 53.904 56.400 0.002 0.000 0.857 214 E CB 0.917 30.590 29.700 -0.046 0.000 1.055 214 E HN 0.143 nan 8.360 nan 0.000 0.409 215 P HA 0.174 nan 4.420 nan 0.000 0.278 215 P C -0.285 177.056 177.300 0.068 0.000 1.258 215 P CA -0.359 62.776 63.100 0.058 0.000 0.811 215 P CB 0.911 32.624 31.700 0.023 0.000 1.063 216 I N -2.275 118.342 120.570 0.078 0.000 2.577 216 I HA 0.519 4.625 4.170 -0.107 0.000 0.305 216 I C -0.212 175.956 176.117 0.085 0.000 0.986 216 I CA -0.742 60.604 61.300 0.076 0.000 1.189 216 I CB 1.615 39.667 38.000 0.086 0.000 1.355 216 I HN 0.067 nan 8.210 nan 0.000 0.476 217 S N 3.765 119.504 115.700 0.066 0.000 2.508 217 S HA 0.668 5.074 4.470 -0.107 0.000 0.284 217 S C -0.203 174.417 174.600 0.033 0.000 1.192 217 S CA -0.669 57.564 58.200 0.054 0.000 1.070 217 S CB 1.658 64.884 63.200 0.042 0.000 1.004 217 S HN 0.638 nan 8.310 nan 0.000 0.493 218 V N 0.613 120.530 119.914 0.005 0.000 3.001 218 V HA 0.880 4.936 4.120 -0.107 0.000 0.314 218 V C 0.054 176.111 176.094 -0.061 0.000 1.099 218 V CA -1.131 61.143 62.300 -0.044 0.000 0.989 218 V CB 1.605 33.357 31.823 -0.117 0.000 1.040 218 V HN 0.846 nan 8.190 nan 0.000 0.434 219 S N 1.075 116.729 115.700 -0.077 0.000 2.617 219 S HA 0.309 4.714 4.470 -0.107 0.000 0.269 219 S C 1.359 175.899 174.600 -0.099 0.000 1.292 219 S CA 0.390 58.550 58.200 -0.068 0.000 1.010 219 S CB 1.285 64.454 63.200 -0.052 0.000 0.944 219 S HN 1.441 nan 8.310 nan 0.000 0.536 220 S N 0.822 116.479 115.700 -0.071 0.000 2.383 220 S HA -0.170 4.236 4.470 -0.107 0.000 0.229 220 S C 1.564 176.107 174.600 -0.094 0.000 1.030 220 S CA 1.832 59.988 58.200 -0.074 0.000 1.002 220 S CB -0.838 62.337 63.200 -0.042 0.000 0.829 220 S HN 0.810 nan 8.310 nan 0.000 0.467 221 E N 0.978 121.130 120.200 -0.080 0.000 2.110 221 E HA -0.129 4.157 4.350 -0.107 0.000 0.193 221 E C 2.396 178.924 176.600 -0.120 0.000 0.988 221 E CA 1.370 57.723 56.400 -0.079 0.000 0.804 221 E CB -0.204 29.464 29.700 -0.054 0.000 0.745 221 E HN 0.639 nan 8.360 nan 0.000 0.458 222 Q N -0.073 119.630 119.800 -0.162 0.000 2.046 222 Q HA -0.107 4.169 4.340 -0.107 0.000 0.200 222 Q C 2.370 178.094 176.000 -0.460 0.000 0.975 222 Q CA 1.364 57.019 55.803 -0.246 0.000 0.836 222 Q CB -0.209 28.382 28.738 -0.246 0.000 0.896 222 Q HN 0.214 nan 8.270 nan 0.000 0.428 223 V N 0.844 120.456 119.914 -0.504 0.000 2.548 223 V HA -0.169 3.887 4.120 -0.107 0.000 0.249 223 V C 1.938 177.833 176.094 -0.331 0.000 1.055 223 V CA 1.104 63.011 62.300 -0.656 0.000 1.065 223 V CB -0.210 31.355 31.823 -0.428 0.000 0.681 223 V HN 0.334 nan 8.190 nan 0.000 0.462 224 L N -0.381 120.732 121.223 -0.183 0.000 2.131 224 L HA -0.184 4.092 4.340 -0.107 0.000 0.210 224 L C 2.587 179.423 176.870 -0.057 0.000 1.092 224 L CA 1.767 56.559 54.840 -0.079 0.000 0.759 224 L CB -0.461 41.566 42.059 -0.053 0.000 0.903 224 L HN 0.299 nan 8.230 nan 0.000 0.435 225 K N -1.041 119.312 120.400 -0.079 0.000 2.217 225 K HA -0.092 4.164 4.320 -0.107 0.000 0.202 225 K C 2.019 178.624 176.600 0.008 0.000 1.051 225 K CA 0.844 57.110 56.287 -0.035 0.000 0.952 225 K CB -0.056 32.420 32.500 -0.040 0.000 0.736 225 K HN 0.065 nan 8.250 nan 0.000 0.453 226 F N 1.767 121.493 119.950 -0.374 0.000 2.134 226 F HA -0.113 4.358 4.527 -0.093 0.000 0.299 226 F C 1.947 177.557 175.800 -0.316 0.000 1.097 226 F CA 1.223 58.842 58.000 -0.635 0.000 1.264 226 F CB -0.396 37.829 39.000 -1.292 0.000 1.001 226 F HN -0.078 nan 8.300 nan 0.000 0.479 227 R N 0.025 120.563 120.500 0.064 0.000 2.339 227 R HA -0.067 4.209 4.340 -0.107 0.000 0.199 227 R C 1.616 177.991 176.300 0.125 0.000 1.018 227 R CA 0.511 56.742 56.100 0.219 0.000 1.036 227 R CB -0.208 30.201 30.300 0.181 0.000 0.899 227 R HN 0.279 nan 8.270 nan 0.000 0.473 228 K N 0.225 120.660 120.400 0.058 0.000 2.379 228 K HA 0.124 4.380 4.320 -0.107 0.000 0.194 228 K C 0.457 177.064 176.600 0.012 0.000 1.031 228 K CA 0.046 56.347 56.287 0.024 0.000 1.037 228 K CB 0.300 32.797 32.500 -0.006 0.000 0.824 228 K HN 0.074 nan 8.250 nan 0.000 0.516 229 L N 1.389 122.630 121.223 0.029 0.000 2.476 229 L HA 0.005 4.281 4.340 -0.107 0.000 0.264 229 L C 0.161 177.019 176.870 -0.019 0.000 1.224 229 L CA 0.214 55.062 54.840 0.013 0.000 0.821 229 L CB 0.245 42.358 42.059 0.089 0.000 1.101 229 L HN 0.160 nan 8.230 nan 0.000 0.488 230 N N -0.188 118.493 118.700 -0.032 0.000 2.269 230 N HA 0.285 4.961 4.740 -0.107 0.000 0.304 230 N C 0.111 175.618 175.510 -0.004 0.000 1.072 230 N CA -0.623 52.408 53.050 -0.033 0.000 0.802 230 N CB 1.704 40.197 38.487 0.011 0.000 1.348 230 N HN 0.423 nan 8.380 nan 0.000 0.484 231 F N 0.314 120.288 119.950 0.039 0.000 2.335 231 F HA -0.032 4.408 4.527 -0.145 0.000 0.296 231 F C 1.620 177.403 175.800 -0.028 0.000 1.091 231 F CA 0.014 58.021 58.000 0.011 0.000 1.399 231 F CB 0.191 39.211 39.000 0.034 0.000 1.067 231 F HN 0.515 nan 8.300 nan 0.000 0.520 232 N N 1.161 119.970 118.700 0.182 0.000 2.424 232 N HA 0.158 4.834 4.740 -0.107 0.000 0.257 232 N C 0.192 175.718 175.510 0.027 0.000 1.250 232 N CA 0.170 53.266 53.050 0.077 0.000 0.946 232 N CB 0.685 39.213 38.487 0.068 0.000 1.175 232 N HN 0.036 nan 8.380 nan 0.000 0.477 233 G N -0.856 107.943 108.800 -0.001 0.000 2.522 233 G HA2 0.142 4.037 3.960 -0.107 0.000 0.304 233 G HA3 0.142 4.037 3.960 -0.107 0.000 0.304 233 G C -0.501 174.393 174.900 -0.011 0.000 1.210 233 G CA -0.605 44.485 45.100 -0.018 0.000 0.960 233 G HN 0.750 nan 8.290 nan 0.000 0.497 234 E N -0.703 119.486 120.200 -0.018 0.000 2.452 234 E HA 0.322 4.608 4.350 -0.107 0.000 0.261 234 E C 1.295 177.889 176.600 -0.010 0.000 0.987 234 E CA 0.903 57.294 56.400 -0.014 0.000 0.926 234 E CB 0.061 29.750 29.700 -0.020 0.000 0.934 234 E HN 1.091 nan 8.360 nan 0.000 0.452 235 G N 3.420 112.217 108.800 -0.006 0.000 2.159 235 G HA2 -0.279 3.617 3.960 -0.107 0.000 0.256 235 G HA3 -0.279 3.617 3.960 -0.107 0.000 0.256 235 G C -0.149 174.751 174.900 0.001 0.000 0.977 235 G CA 0.511 45.609 45.100 -0.003 0.000 0.652 235 G HN 0.596 nan 8.290 nan 0.000 0.531 236 E N 0.273 120.476 120.200 0.004 0.000 2.249 236 E HA 0.497 4.783 4.350 -0.107 0.000 0.263 236 E C -2.595 174.017 176.600 0.019 0.000 0.950 236 E CA -2.301 54.105 56.400 0.010 0.000 0.827 236 E CB 1.173 30.878 29.700 0.009 0.000 1.220 236 E HN 0.062 nan 8.360 nan 0.000 0.411 237 P HA -0.074 nan 4.420 nan 0.000 0.262 237 P C -0.753 176.574 177.300 0.044 0.000 1.182 237 P CA 0.352 63.471 63.100 0.031 0.000 0.761 237 P CB 0.366 32.086 31.700 0.033 0.000 0.795 238 E N 2.400 122.626 120.200 0.044 0.000 2.324 238 E HA 0.046 4.332 4.350 -0.107 0.000 0.271 238 E C -0.505 176.142 176.600 0.078 0.000 1.028 238 E CA -0.173 56.259 56.400 0.053 0.000 0.890 238 E CB 0.364 30.087 29.700 0.039 0.000 1.004 238 E HN 0.203 nan 8.360 nan 0.000 0.431 239 E N 5.100 125.365 120.200 0.108 0.000 2.325 239 E HA 0.218 4.504 4.350 -0.107 0.000 0.248 239 E C -1.112 175.573 176.600 0.142 0.000 0.912 239 E CA -0.514 55.986 56.400 0.166 0.000 0.782 239 E CB 0.631 30.477 29.700 0.243 0.000 1.264 239 E HN 0.529 nan 8.360 nan 0.000 0.417 240 L N 3.819 125.089 121.223 0.079 0.000 2.525 240 L HA 0.111 4.387 4.340 -0.107 0.000 0.278 240 L C 1.040 177.755 176.870 -0.257 0.000 1.218 240 L CA 0.383 55.213 54.840 -0.017 0.000 0.878 240 L CB 0.312 42.395 42.059 0.040 0.000 1.127 240 L HN 0.578 nan 8.230 nan 0.000 0.492 241 M N 6.147 125.461 119.600 -0.475 0.000 2.618 241 M HA 0.331 4.747 4.480 -0.107 0.000 0.322 241 M C -0.741 175.300 176.300 -0.431 0.000 1.471 241 M CA -0.284 54.329 55.300 -1.145 0.000 1.450 241 M CB -0.135 32.088 32.600 -0.627 0.000 1.444 241 M HN 0.463 nan 8.290 nan 0.000 0.471 242 V N 0.926 120.607 119.914 -0.388 0.000 3.114 242 V HA 0.560 4.616 4.120 -0.107 0.000 0.308 242 V C -0.431 175.653 176.094 -0.018 0.000 1.168 242 V CA -0.934 61.321 62.300 -0.075 0.000 1.015 242 V CB 1.960 33.879 31.823 0.160 0.000 1.050 242 V HN 0.730 nan 8.190 nan 0.000 0.433 243 D N 2.225 122.653 120.400 0.047 0.000 2.699 243 D HA -0.152 4.424 4.640 -0.107 0.000 0.239 243 D C 0.235 176.391 176.300 -0.240 0.000 1.136 243 D CA 1.402 55.495 54.000 0.156 0.000 0.668 243 D CB -0.901 39.986 40.800 0.144 0.000 1.060 243 D HN 1.074 nan 8.370 nan 0.000 0.429 244 N N 0.375 118.842 118.700 -0.388 0.000 2.758 244 N HA 0.071 4.747 4.740 -0.107 0.000 0.293 244 N C -0.116 175.033 175.510 -0.602 0.000 1.273 244 N CA -0.573 51.821 53.050 -1.094 0.000 1.022 244 N CB -0.426 37.618 38.487 -0.738 0.000 1.334 244 N HN 0.415 nan 8.380 nan 0.000 0.519 245 W N -0.489 120.654 121.300 -0.262 0.000 2.761 245 W HA 0.546 5.141 4.660 -0.108 0.000 0.340 245 W C -0.476 176.189 176.519 0.244 0.000 1.072 245 W CA -1.087 56.318 57.345 0.100 0.000 1.215 245 W CB 0.742 30.251 29.460 0.082 0.000 1.420 245 W HN -0.121 nan 8.180 nan 0.000 0.519 246 R N 4.194 124.956 120.500 0.436 0.000 2.368 246 R HA 0.412 4.688 4.340 -0.107 0.000 0.302 246 R C -2.121 174.341 176.300 0.271 0.000 1.002 246 R CA -1.474 54.757 56.100 0.218 0.000 0.929 246 R CB 1.575 32.033 30.300 0.263 0.000 1.073 246 R HN 0.198 nan 8.270 nan 0.000 0.464 247 P HA 0.084 nan 4.420 nan 0.000 0.274 247 P C -0.947 176.406 177.300 0.088 0.000 1.256 247 P CA -0.346 62.906 63.100 0.253 0.000 0.795 247 P CB 0.614 32.405 31.700 0.152 0.000 1.038 248 A N 1.609 124.463 122.820 0.057 0.000 2.531 248 A HA 0.124 4.380 4.320 -0.107 0.000 0.236 248 A C 0.489 178.051 177.584 -0.037 0.000 1.062 248 A CA 0.237 52.255 52.037 -0.031 0.000 0.760 248 A CB -0.437 18.539 19.000 -0.041 0.000 0.995 248 A HN 0.444 nan 8.150 nan 0.000 0.501 249 Q N 0.727 120.492 119.800 -0.058 0.000 2.297 249 Q HA 0.475 4.751 4.340 -0.107 0.000 0.269 249 Q C -2.537 173.436 176.000 -0.046 0.000 1.051 249 Q CA -2.101 53.679 55.803 -0.039 0.000 0.869 249 Q CB 0.210 28.939 28.738 -0.016 0.000 1.346 249 Q HN 0.477 nan 8.270 nan 0.000 0.457 250 P HA -0.030 nan 4.420 nan 0.000 0.264 250 P C 0.520 177.801 177.300 -0.032 0.000 1.193 250 P CA -0.019 63.061 63.100 -0.032 0.000 0.763 250 P CB 0.443 32.130 31.700 -0.022 0.000 0.810 251 L N 4.135 125.329 121.223 -0.048 0.000 2.141 251 L HA -0.098 4.178 4.340 -0.107 0.000 0.209 251 L C 1.022 177.886 176.870 -0.010 0.000 1.094 251 L CA 1.522 56.330 54.840 -0.054 0.000 0.763 251 L CB -0.756 41.256 42.059 -0.078 0.000 0.908 251 L HN 0.410 nan 8.230 nan 0.000 0.437 252 K N -1.141 119.255 120.400 -0.006 0.000 1.987 252 K HA -0.364 3.892 4.320 -0.107 0.000 0.206 252 K C 0.352 176.961 176.600 0.016 0.000 1.587 252 K CA 1.533 57.825 56.287 0.008 0.000 0.589 252 K CB -1.289 31.224 32.500 0.021 0.000 0.682 252 K HN 0.290 nan 8.250 nan 0.000 0.876 253 N N 2.338 121.054 118.700 0.027 0.000 3.254 253 N HA 0.070 4.746 4.740 -0.107 0.000 0.308 253 N C -1.062 174.476 175.510 0.047 0.000 1.281 253 N CA 0.373 53.442 53.050 0.031 0.000 1.212 253 N CB -0.071 38.434 38.487 0.031 0.000 1.478 253 N HN 0.217 nan 8.380 nan 0.000 0.548 254 R N 0.223 120.750 120.500 0.046 0.000 2.808 254 R HA 0.416 4.692 4.340 -0.107 0.000 0.272 254 R C -0.869 175.462 176.300 0.052 0.000 0.995 254 R CA -0.788 55.354 56.100 0.071 0.000 0.917 254 R CB 1.926 32.293 30.300 0.111 0.000 1.217 254 R HN 0.291 nan 8.270 nan 0.000 0.471 255 Q N 1.503 121.350 119.800 0.077 0.000 2.356 255 Q HA 0.474 4.750 4.340 -0.107 0.000 0.270 255 Q C -0.825 175.237 176.000 0.103 0.000 1.058 255 Q CA -0.694 55.146 55.803 0.062 0.000 0.802 255 Q CB 2.944 31.714 28.738 0.053 0.000 1.303 255 Q HN 0.415 nan 8.270 nan 0.000 0.444 256 I N 2.624 123.239 120.570 0.075 0.000 2.331 256 I HA 0.288 4.394 4.170 -0.107 0.000 0.292 256 I C -0.120 176.088 176.117 0.152 0.000 0.998 256 I CA -0.668 60.713 61.300 0.136 0.000 1.267 256 I CB 0.669 38.689 38.000 0.033 0.000 1.386 256 I HN 0.223 nan 8.210 nan 0.000 0.476 257 K N 5.031 125.551 120.400 0.201 0.000 2.164 257 K HA 0.734 4.990 4.320 -0.107 0.000 0.258 257 K C -0.628 176.062 176.600 0.149 0.000 0.951 257 K CA -0.616 55.745 56.287 0.124 0.000 0.844 257 K CB 2.214 34.756 32.500 0.070 0.000 1.099 257 K HN 0.651 nan 8.250 nan 0.000 0.435 258 A N 0.773 123.577 122.820 -0.027 0.000 2.324 258 A HA 0.356 4.612 4.320 -0.107 0.000 0.330 258 A C 0.851 178.196 177.584 -0.399 0.000 1.165 258 A CA -0.399 51.462 52.037 -0.293 0.000 0.813 258 A CB 0.655 19.274 19.000 -0.636 0.000 1.197 258 A HN 0.727 nan 8.150 nan 0.000 0.484 259 S N 0.564 115.940 115.700 -0.539 0.000 2.558 259 S HA 0.262 4.668 4.470 -0.107 0.000 0.217 259 S C 0.128 174.750 174.600 0.036 0.000 0.975 259 S CA 0.120 58.046 58.200 -0.456 0.000 0.912 259 S CB -0.671 61.832 63.200 -1.162 0.000 0.776 259 S HN 0.955 nan 8.310 nan 0.000 0.526 260 F N 0.303 120.230 119.950 -0.039 0.000 2.561 260 F HA 0.825 5.288 4.527 -0.107 0.000 0.321 260 F C -0.153 175.585 175.800 -0.102 0.000 1.065 260 F CA -1.794 56.170 58.000 -0.060 0.000 0.934 260 F CB 1.028 39.919 39.000 -0.182 0.000 1.215 260 F HN -0.298 nan 8.300 nan 0.000 0.471 261 K N 0.000 120.197 120.400 -0.338 0.000 2.780 261 K HA 0.000 4.256 4.320 -0.107 0.000 0.191 261 K CA 0.000 55.984 56.287 -0.505 0.000 0.838 261 K CB 0.000 32.118 32.500 -0.637 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543