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 1bnm_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.346 175.328 0.030 0.000 0.993 4 H CA 0.000 56.066 56.048 0.030 0.000 1.023 4 H CB 0.000 nan 29.762 nan 0.000 1.292 5 W N 0.375 121.674 121.300 -0.001 0.000 1.975 5 W HA 0.548 nan 4.660 nan 0.000 0.359 5 W C -1.413 175.072 176.519 -0.058 0.000 1.363 5 W CA -0.271 57.049 57.345 -0.042 0.000 1.376 5 W CB 0.554 29.788 29.460 -0.377 0.000 1.231 5 W HN 0.397 8.773 8.180 0.327 0.000 0.641 6 G N -3.040 105.856 108.800 0.162 0.000 2.450 6 G HA2 -0.002 nan 3.960 nan 0.000 0.273 6 G HA3 -0.002 nan 3.960 nan 0.000 0.273 6 G C -2.963 171.840 174.900 -0.161 0.000 1.221 6 G CA 0.586 45.571 45.100 -0.193 0.000 0.900 6 G HN -0.126 8.574 8.290 0.684 0.000 0.483 7 Y N -0.400 119.896 120.300 -0.007 0.000 2.719 7 Y HA 0.307 nan 4.550 nan 0.000 0.251 7 Y C -0.021 175.802 175.900 -0.128 0.000 1.159 7 Y CA -1.481 56.608 58.100 -0.019 0.000 1.166 7 Y CB 0.630 39.078 38.460 -0.019 0.000 1.219 7 Y HN -0.079 8.133 8.280 -0.115 0.000 0.551 8 G N 0.436 109.201 108.800 -0.058 0.000 2.528 8 G HA2 0.090 nan 3.960 nan 0.000 0.289 8 G HA3 0.090 nan 3.960 nan 0.000 0.289 8 G C -1.230 173.582 174.900 -0.147 0.000 1.192 8 G CA -0.892 44.156 45.100 -0.088 0.000 0.921 8 G HN -0.603 7.768 8.290 -0.083 -0.131 0.512 9 K N -0.708 119.566 120.400 -0.211 0.000 2.147 9 K HA -0.260 nan 4.320 nan 0.000 0.205 9 K C 2.146 178.459 176.600 -0.477 0.000 1.049 9 K CA 2.154 58.250 56.287 -0.318 0.000 0.936 9 K CB 0.033 32.295 32.500 -0.396 0.000 0.722 9 K HN 0.393 8.541 8.250 -0.169 0.000 0.446 10 H N -6.128 112.841 119.070 -0.168 0.000 2.525 10 H HA -0.042 nan 4.556 nan 0.000 0.275 10 H C -0.214 174.718 175.328 -0.659 0.000 0.984 10 H CA 2.290 58.126 56.048 -0.352 0.000 1.264 10 H CB 0.144 29.805 29.762 -0.169 0.000 1.432 10 H HN 0.033 8.053 8.280 -0.410 0.014 0.549 11 N N -4.141 114.358 118.700 -0.336 0.000 2.305 11 N HA 0.012 nan 4.740 nan 0.000 0.248 11 N C -0.504 175.029 175.510 0.038 0.000 1.290 11 N CA -1.165 51.786 53.050 -0.165 0.000 0.873 11 N CB -0.321 38.154 38.487 -0.020 0.000 1.261 11 N HN -0.863 7.281 8.380 -0.229 0.099 0.504 12 G N 1.311 110.047 108.800 -0.106 0.000 2.588 12 G HA2 0.201 nan 3.960 nan 0.000 0.278 12 G HA3 0.201 nan 3.960 nan 0.000 0.278 12 G C -1.559 172.919 174.900 -0.703 0.000 1.307 12 G CA -1.539 43.453 45.100 -0.180 0.000 1.016 12 G HN -0.174 8.018 8.290 -0.228 -0.038 0.503 13 P HA -0.238 nan 4.420 nan 0.000 0.217 13 P C -0.027 176.777 177.300 -0.826 0.000 1.148 13 P CA 2.241 64.174 63.100 -1.945 0.000 0.834 13 P CB -0.074 30.904 31.700 -1.203 0.000 0.783 14 E N -5.538 114.423 120.200 -0.399 0.000 2.516 14 E HA -0.226 nan 4.350 nan 0.000 0.199 14 E C 0.216 176.771 176.600 -0.075 0.000 1.069 14 E CA 1.339 57.638 56.400 -0.168 0.000 0.876 14 E CB -1.850 27.752 29.700 -0.163 0.000 0.843 14 E HN 0.433 8.527 8.360 -0.390 0.032 0.530 15 H N -2.968 116.047 119.070 -0.092 0.000 3.255 15 H HA 0.263 nan 4.556 nan 0.000 0.256 15 H C 1.554 176.937 175.328 0.092 0.000 1.049 15 H CA 0.438 56.483 56.048 -0.006 0.000 1.202 15 H CB 1.801 31.583 29.762 0.032 0.000 1.497 15 H HN 0.058 8.117 8.280 -0.052 0.190 0.503 16 W N 0.009 121.408 121.300 0.165 0.000 2.350 16 W HA -0.289 nan 4.660 nan 0.000 0.289 16 W C 1.528 178.161 176.519 0.189 0.000 1.215 16 W CA 2.991 60.459 57.345 0.204 0.000 1.236 16 W CB -1.462 28.072 29.460 0.124 0.000 1.130 16 W HN -0.691 7.443 8.180 0.105 0.109 0.541 17 H N -4.076 115.180 119.070 0.309 0.000 2.421 17 H HA -0.227 nan 4.556 nan 0.000 0.298 17 H C 1.337 176.726 175.328 0.102 0.000 1.087 17 H CA 2.359 58.516 56.048 0.183 0.000 1.330 17 H CB -0.727 29.091 29.762 0.094 0.000 1.388 17 H HN -0.021 8.465 8.280 0.394 0.030 0.526 18 K N -1.569 118.517 120.400 -0.523 0.000 2.152 18 K HA -0.231 nan 4.320 nan 0.000 0.206 18 K C 0.584 177.055 176.600 -0.215 0.000 1.048 18 K CA 2.150 58.226 56.287 -0.352 0.000 0.933 18 K CB 0.036 32.335 32.500 -0.334 0.000 0.721 18 K HN -0.455 7.306 8.250 -0.781 0.020 0.447 19 D N -3.828 116.407 120.400 -0.275 0.000 2.423 19 D HA 0.029 nan 4.640 nan 0.000 0.212 19 D C 0.157 175.889 176.300 -0.946 0.000 1.060 19 D CA 1.499 55.118 54.000 -0.634 0.000 0.872 19 D CB 1.957 42.242 40.800 -0.858 0.000 1.012 19 D HN -0.684 7.467 8.370 -0.149 0.130 0.503 20 F N -1.359 118.595 119.950 0.006 0.000 2.691 20 F HA 0.519 nan 4.527 nan 0.000 0.371 20 F C -1.900 173.934 175.800 0.057 0.000 1.159 20 F CA -3.244 54.756 58.000 -0.001 0.000 1.174 20 F CB 0.114 39.077 39.000 -0.062 0.000 1.419 20 F HN -0.078 8.109 8.300 -0.034 0.093 0.514 21 P HA -0.248 nan 4.420 nan 0.000 0.218 21 P C 1.105 178.489 177.300 0.140 0.000 1.146 21 P CA 2.692 65.876 63.100 0.140 0.000 0.813 21 P CB -0.041 31.706 31.700 0.079 0.000 0.778 22 I N -3.360 117.293 120.570 0.138 0.000 2.850 22 I HA -0.292 nan 4.170 nan 0.000 0.266 22 I C 0.600 176.788 176.117 0.120 0.000 1.257 22 I CA 0.600 61.965 61.300 0.109 0.000 1.465 22 I CB -0.619 37.437 38.000 0.092 0.000 1.091 22 I HN -0.292 7.973 8.210 0.153 0.036 0.467 23 A N 0.109 123.033 122.820 0.173 0.000 2.024 23 A HA -0.301 nan 4.320 nan 0.000 0.220 23 A C 1.215 178.867 177.584 0.113 0.000 1.164 23 A CA 2.783 54.930 52.037 0.183 0.000 0.643 23 A CB -0.438 18.738 19.000 0.295 0.000 0.806 23 A HN -0.023 8.081 8.150 0.220 0.178 0.451 24 K N -3.463 116.988 120.400 0.086 0.000 2.593 24 K HA 0.130 nan 4.320 nan 0.000 0.208 24 K C -0.259 176.362 176.600 0.033 0.000 1.051 24 K CA -1.761 54.545 56.287 0.031 0.000 1.111 24 K CB -0.225 32.270 32.500 -0.009 0.000 0.849 24 K HN -0.361 7.918 8.250 0.107 0.036 0.479 25 G N -0.638 108.193 108.800 0.052 0.000 2.583 25 G HA2 -0.064 nan 3.960 nan 0.000 0.275 25 G HA3 -0.064 nan 3.960 nan 0.000 0.275 25 G C 0.457 175.381 174.900 0.041 0.000 1.342 25 G CA -0.365 44.764 45.100 0.048 0.000 1.030 25 G HN -0.054 8.097 8.290 0.068 0.180 0.520 26 E N -0.940 119.286 120.200 0.045 0.000 2.250 26 E HA 0.030 nan 4.350 nan 0.000 0.192 26 E C 0.299 176.935 176.600 0.059 0.000 0.986 26 E CA 0.970 57.396 56.400 0.043 0.000 0.849 26 E CB 0.626 30.349 29.700 0.039 0.000 0.797 26 E HN 0.394 8.782 8.360 0.047 0.000 0.482 27 R N -1.932 118.618 120.500 0.083 0.000 2.585 27 R HA 0.234 nan 4.340 nan 0.000 0.278 27 R C -0.794 175.597 176.300 0.152 0.000 1.663 27 R CA -0.974 55.201 56.100 0.126 0.000 1.592 27 R CB 0.240 30.630 30.300 0.150 0.000 1.200 27 R HN -0.656 8.057 8.270 0.080 -0.396 0.611 28 Q N 1.271 121.142 119.800 0.119 0.000 2.226 28 Q HA 0.345 nan 4.340 nan 0.000 0.256 28 Q C -1.387 174.679 176.000 0.109 0.000 0.962 28 Q CA -1.311 54.562 55.803 0.118 0.000 0.887 28 Q CB 3.473 32.257 28.738 0.077 0.000 1.282 28 Q HN 0.156 8.477 8.270 0.084 0.000 0.449 29 S N 1.412 117.175 115.700 0.105 0.000 2.648 29 S HA 0.702 nan 4.470 nan 0.000 0.305 29 S C -2.522 172.030 174.600 -0.079 0.000 1.094 29 S CA -2.825 55.353 58.200 -0.036 0.000 0.983 29 S CB 1.538 64.685 63.200 -0.087 0.000 1.101 29 S HN 0.137 8.532 8.310 0.141 0.000 0.514 30 P HA 0.347 nan 4.420 nan 0.000 0.282 30 P C -1.890 175.127 177.300 -0.472 0.000 1.287 30 P CA -0.891 61.787 63.100 -0.704 0.000 0.792 30 P CB 0.801 32.041 31.700 -0.766 0.000 1.163 31 V N -8.623 110.946 119.914 -0.573 0.000 3.181 31 V HA 0.477 nan 4.120 nan 0.000 0.308 31 V C -1.764 174.185 176.094 -0.242 0.000 1.214 31 V CA -2.661 59.429 62.300 -0.349 0.000 1.053 31 V CB 3.342 34.881 31.823 -0.474 0.000 1.069 31 V HN -0.467 7.175 8.190 -0.912 0.000 0.441 32 D N -0.513 119.773 120.400 -0.189 0.000 2.264 32 D HA 0.273 nan 4.640 nan 0.000 0.250 32 D C 0.017 176.203 176.300 -0.189 0.000 1.113 32 D CA -0.553 53.362 54.000 -0.141 0.000 0.871 32 D CB 1.356 42.085 40.800 -0.120 0.000 1.167 32 D HN 0.238 8.491 8.370 -0.196 0.000 0.447 33 I N 6.501 126.946 120.570 -0.208 0.000 2.287 33 I HA -0.026 nan 4.170 nan 0.000 0.290 33 I C -1.483 174.421 176.117 -0.355 0.000 1.069 33 I CA -0.714 60.365 61.300 -0.368 0.000 1.237 33 I CB 0.822 38.457 38.000 -0.609 0.000 1.418 33 I HN 0.242 8.359 8.210 -0.155 0.000 0.481 34 D N 8.537 128.783 120.400 -0.257 0.000 2.352 34 D HA 0.094 nan 4.640 nan 0.000 0.245 34 D C 0.818 177.004 176.300 -0.190 0.000 1.224 34 D CA -0.706 53.193 54.000 -0.169 0.000 0.879 34 D CB 0.697 41.444 40.800 -0.087 0.000 1.057 34 D HN 0.070 8.297 8.370 -0.238 0.000 0.491 35 T N 4.366 118.790 114.554 -0.217 0.000 2.881 35 T HA -0.132 nan 4.350 nan 0.000 0.270 35 T C 1.436 176.025 174.700 -0.185 0.000 1.068 35 T CA 2.321 64.320 62.100 -0.168 0.000 1.131 35 T CB -0.357 68.453 68.868 -0.097 0.000 0.871 35 T HN 0.264 8.677 8.240 -0.213 -0.300 0.479 36 H N 0.326 119.407 119.070 0.019 0.000 2.395 36 H HA 0.093 nan 4.556 nan 0.000 0.299 36 H C 1.160 176.496 175.328 0.012 0.000 1.070 36 H CA 2.200 58.262 56.048 0.023 0.000 1.356 36 H CB 0.347 30.116 29.762 0.011 0.000 1.401 36 H HN -0.456 7.868 8.280 -0.152 -0.136 0.524 37 T N -6.475 108.132 114.554 0.088 0.000 3.105 37 T HA 0.102 nan 4.350 nan 0.000 0.253 37 T C -0.447 174.263 174.700 0.017 0.000 1.047 37 T CA -0.931 61.197 62.100 0.047 0.000 0.944 37 T CB 0.404 69.287 68.868 0.026 0.000 1.016 37 T HN -0.656 7.618 8.240 0.058 0.000 0.544 38 A N 2.122 124.946 122.820 0.006 0.000 2.354 38 A HA 0.048 nan 4.320 nan 0.000 0.281 38 A C -1.112 176.497 177.584 0.041 0.000 1.174 38 A CA -0.300 51.743 52.037 0.010 0.000 0.828 38 A CB 0.517 19.515 19.000 -0.003 0.000 1.099 38 A HN -0.515 7.575 8.150 0.003 0.061 0.516 39 K N 5.726 126.148 120.400 0.036 0.000 2.349 39 K HA -0.034 nan 4.320 nan 0.000 0.289 39 K C -0.735 175.878 176.600 0.022 0.000 1.064 39 K CA -0.693 55.610 56.287 0.026 0.000 0.947 39 K CB 1.199 33.700 32.500 0.002 0.000 1.007 39 K HN -0.175 8.095 8.250 0.033 0.000 0.478 40 Y N 7.871 128.126 120.300 -0.074 0.000 2.496 40 Y HA -0.126 nan 4.550 nan 0.000 0.334 40 Y C -1.242 174.611 175.900 -0.078 0.000 1.080 40 Y CA -0.554 57.467 58.100 -0.131 0.000 1.355 40 Y CB 0.221 38.598 38.460 -0.140 0.000 1.193 40 Y HN 0.385 8.738 8.280 0.123 0.000 0.523 41 D N 8.683 128.738 120.400 -0.576 0.000 2.303 41 D HA 0.308 nan 4.640 nan 0.000 0.236 41 D C -0.436 175.430 176.300 -0.722 0.000 1.068 41 D CA -3.399 50.276 54.000 -0.543 0.000 0.830 41 D CB 2.500 43.180 40.800 -0.199 0.000 1.109 41 D HN 0.334 8.559 8.370 -0.241 0.000 0.496 42 P HA 0.049 nan 4.420 nan 0.000 0.230 42 P C -0.023 177.206 177.300 -0.119 0.000 1.168 42 P CA 0.684 63.571 63.100 -0.355 0.000 0.793 42 P CB 0.575 32.123 31.700 -0.254 0.000 0.851 43 S N -0.071 115.560 115.700 -0.116 0.000 2.660 43 S HA -0.094 nan 4.470 nan 0.000 0.223 43 S C -0.050 174.543 174.600 -0.010 0.000 0.963 43 S CA 0.206 58.379 58.200 -0.045 0.000 0.932 43 S CB -0.106 63.069 63.200 -0.041 0.000 0.775 43 S HN -0.159 8.265 8.310 -0.161 -0.210 0.531 44 L N 2.269 123.488 121.223 -0.007 0.000 2.325 44 L HA -0.001 nan 4.340 nan 0.000 0.284 44 L C -0.263 176.660 176.870 0.088 0.000 1.089 44 L CA 0.004 54.878 54.840 0.057 0.000 0.836 44 L CB -0.260 41.830 42.059 0.052 0.000 1.184 44 L HN -0.903 7.190 8.230 -0.048 0.108 0.444 45 K N 7.800 128.256 120.400 0.092 0.000 2.230 45 K HA 0.186 nan 4.320 nan 0.000 0.253 45 K C -2.336 174.346 176.600 0.137 0.000 1.008 45 K CA -1.585 54.751 56.287 0.081 0.000 0.910 45 K CB -0.237 32.290 32.500 0.045 0.000 0.994 45 K HN 0.126 8.425 8.250 0.081 0.000 0.495 46 P HA 0.061 nan 4.420 nan 0.000 0.276 46 P C -0.720 176.625 177.300 0.075 0.000 1.252 46 P CA -0.670 62.507 63.100 0.128 0.000 0.802 46 P CB 0.550 32.284 31.700 0.058 0.000 1.035 47 L N -0.859 120.400 121.223 0.060 0.000 2.436 47 L HA 0.279 nan 4.340 nan 0.000 0.265 47 L C 0.019 176.823 176.870 -0.111 0.000 1.168 47 L CA 0.140 54.919 54.840 -0.103 0.000 0.815 47 L CB 0.772 42.721 42.059 -0.183 0.000 1.109 47 L HN 0.201 8.520 8.230 0.147 0.000 0.462 48 S N 1.905 117.509 115.700 -0.159 0.000 2.664 48 S HA 0.244 nan 4.470 nan 0.000 0.262 48 S C -2.082 172.388 174.600 -0.216 0.000 1.229 48 S CA -1.013 57.098 58.200 -0.150 0.000 1.151 48 S CB 0.780 63.913 63.200 -0.110 0.000 1.054 48 S HN 0.410 8.602 8.310 -0.196 0.000 0.483 49 V N 6.974 126.725 119.914 -0.271 0.000 2.333 49 V HA 0.384 nan 4.120 nan 0.000 0.274 49 V C -0.217 175.650 176.094 -0.379 0.000 1.028 49 V CA -0.649 61.379 62.300 -0.453 0.000 0.851 49 V CB 0.259 31.721 31.823 -0.602 0.000 1.000 49 V HN 0.460 8.513 8.190 -0.229 0.000 0.456 50 S N 9.483 125.020 115.700 -0.273 0.000 2.328 50 S HA 0.357 nan 4.470 nan 0.000 0.204 50 S C -1.184 173.482 174.600 0.109 0.000 1.475 50 S CA -0.869 57.279 58.200 -0.086 0.000 1.148 50 S CB -0.099 63.081 63.200 -0.033 0.000 1.077 50 S HN 0.610 8.774 8.310 -0.243 0.000 0.479 51 Y N 2.688 122.971 120.300 -0.028 0.000 2.532 51 Y HA -0.000 nan 4.550 nan 0.000 0.283 51 Y C 0.381 176.280 175.900 -0.002 0.000 1.181 51 Y CA -1.903 56.183 58.100 -0.022 0.000 1.256 51 Y CB -0.569 37.869 38.460 -0.037 0.000 1.112 51 Y HN 0.255 8.514 8.280 -0.034 0.000 0.521 52 D N -0.372 120.110 120.400 0.137 0.000 2.264 52 D HA -0.223 nan 4.640 nan 0.000 0.208 52 D C 1.153 177.501 176.300 0.079 0.000 0.966 52 D CA 2.404 56.453 54.000 0.083 0.000 0.864 52 D CB -0.863 39.963 40.800 0.043 0.000 0.933 52 D HN 0.079 8.438 8.370 0.108 0.076 0.499 53 Q N -2.234 117.620 119.800 0.090 0.000 2.198 53 Q HA 0.167 nan 4.340 nan 0.000 0.209 53 Q C -1.089 174.976 176.000 0.108 0.000 0.848 53 Q CA -1.330 54.522 55.803 0.082 0.000 0.974 53 Q CB 0.274 29.052 28.738 0.066 0.000 1.115 53 Q HN -0.515 7.792 8.270 0.103 0.025 0.494 54 A N 0.539 123.435 122.820 0.127 0.000 2.567 54 A HA -0.086 nan 4.320 nan 0.000 0.240 54 A C -1.044 176.705 177.584 0.275 0.000 1.053 54 A CA 1.240 53.380 52.037 0.171 0.000 0.755 54 A CB 0.286 19.334 19.000 0.080 0.000 0.978 54 A HN -0.869 7.176 8.150 0.128 0.181 0.507 55 T N 5.319 120.081 114.554 0.345 0.000 2.977 55 T HA 0.271 nan 4.350 nan 0.000 0.346 55 T C -1.099 173.712 174.700 0.185 0.000 1.140 55 T CA -0.886 61.356 62.100 0.235 0.000 1.040 55 T CB 0.212 69.167 68.868 0.144 0.000 1.046 55 T HN 0.319 8.783 8.240 0.373 0.000 0.494 56 S N 5.883 121.572 115.700 -0.019 0.000 2.580 56 S HA 0.411 nan 4.470 nan 0.000 0.274 56 S C -0.309 174.168 174.600 -0.204 0.000 1.329 56 S CA -0.032 57.872 58.200 -0.493 0.000 1.036 56 S CB 0.827 63.747 63.200 -0.468 0.000 0.919 56 S HN 0.356 8.718 8.310 0.087 0.000 0.515 57 L N -0.146 120.948 121.223 -0.215 0.000 2.541 57 L HA 0.346 nan 4.340 nan 0.000 0.187 57 L C -0.165 176.675 176.870 -0.051 0.000 1.098 57 L CA 0.801 55.587 54.840 -0.090 0.000 0.846 57 L CB 1.650 43.671 42.059 -0.063 0.000 1.151 57 L HN 0.756 8.773 8.230 -0.355 0.000 0.492 58 R N -5.091 115.360 120.500 -0.083 0.000 2.766 58 R HA 0.726 nan 4.340 nan 0.000 0.270 58 R C -2.705 173.497 176.300 -0.162 0.000 1.035 58 R CA -1.038 55.032 56.100 -0.049 0.000 0.911 58 R CB 3.564 33.833 30.300 -0.052 0.000 1.243 58 R HN -0.778 7.399 8.270 -0.155 0.000 0.460 59 I N -0.078 120.376 120.570 -0.195 0.000 2.533 59 I HA 0.888 nan 4.170 nan 0.000 0.290 59 I C -2.784 173.227 176.117 -0.176 0.000 1.056 59 I CA -2.129 58.981 61.300 -0.316 0.000 1.057 59 I CB 3.169 40.784 38.000 -0.641 0.000 1.240 59 I HN 0.065 8.205 8.210 -0.116 0.000 0.423 60 L N 2.542 123.697 121.223 -0.114 0.000 2.472 60 L HA 0.686 nan 4.340 nan 0.000 0.260 60 L C -2.603 174.263 176.870 -0.005 0.000 0.963 60 L CA -1.503 53.299 54.840 -0.064 0.000 0.829 60 L CB 3.418 45.441 42.059 -0.060 0.000 1.348 60 L HN 0.458 8.623 8.230 -0.108 0.000 0.408 61 N N 1.176 119.873 118.700 -0.005 0.000 2.444 61 N HA 0.175 nan 4.740 nan 0.000 0.271 61 N C -0.400 175.099 175.510 -0.018 0.000 1.069 61 N CA -0.390 52.675 53.050 0.026 0.000 0.965 61 N CB 1.693 40.182 38.487 0.004 0.000 1.092 61 N HN 0.021 8.381 8.380 -0.033 0.000 0.476 62 N N 7.062 125.745 118.700 -0.029 0.000 2.204 62 N HA 0.134 nan 4.740 nan 0.000 0.219 62 N C 0.881 176.201 175.510 -0.316 0.000 1.151 62 N CA -1.208 51.786 53.050 -0.094 0.000 0.867 62 N CB -0.237 38.245 38.487 -0.008 0.000 1.043 62 N HN 0.644 9.030 8.380 0.009 0.000 0.516 63 G N -0.193 108.454 108.800 -0.255 0.000 2.241 63 G HA2 -0.316 nan 3.960 nan 0.000 0.244 63 G HA3 -0.316 nan 3.960 nan 0.000 0.244 63 G C -0.400 174.305 174.900 -0.326 0.000 0.998 63 G CA 0.897 45.787 45.100 -0.349 0.000 0.621 63 G HN 0.387 8.946 8.290 -0.104 -0.331 0.519 64 H N -0.857 118.295 119.070 0.137 0.000 2.927 64 H HA 0.258 nan 4.556 nan 0.000 0.255 64 H C -1.525 173.901 175.328 0.163 0.000 0.974 64 H CA 0.242 56.429 56.048 0.233 0.000 1.199 64 H CB 2.334 32.203 29.762 0.177 0.000 1.447 64 H HN -0.234 7.997 8.280 -0.372 -0.173 0.467 65 A N -4.255 118.653 122.820 0.146 0.000 2.415 65 A HA 0.193 nan 4.320 nan 0.000 0.294 65 A C -2.900 174.761 177.584 0.128 0.000 1.019 65 A CA -0.045 52.061 52.037 0.116 0.000 0.603 65 A CB 1.699 20.684 19.000 -0.026 0.000 1.382 65 A HN -0.185 8.325 8.150 0.099 -0.301 0.483 66 F N -4.120 115.898 119.950 0.114 0.000 2.422 66 F HA 0.823 nan 4.527 nan 0.000 0.333 66 F C -2.026 173.757 175.800 -0.028 0.000 1.095 66 F CA -2.846 55.132 58.000 -0.037 0.000 1.038 66 F CB 1.772 40.677 39.000 -0.159 0.000 1.156 66 F HN 0.214 8.494 8.300 -0.034 0.000 0.483 67 N N 0.556 119.238 118.700 -0.030 0.000 2.238 67 N HA 0.542 nan 4.740 nan 0.000 0.302 67 N C -1.829 173.531 175.510 -0.249 0.000 1.072 67 N CA -0.685 52.281 53.050 -0.140 0.000 0.792 67 N CB 4.377 42.806 38.487 -0.097 0.000 1.425 67 N HN 0.058 8.449 8.380 0.018 0.000 0.478 68 V N 2.723 122.333 119.914 -0.506 0.000 2.347 68 V HA 0.344 nan 4.120 nan 0.000 0.280 68 V C -1.169 174.656 176.094 -0.448 0.000 1.021 68 V CA -0.808 61.091 62.300 -0.669 0.000 0.847 68 V CB -0.056 31.060 31.823 -1.179 0.000 0.990 68 V HN 0.279 8.099 8.190 -0.617 0.000 0.444 69 E N 6.458 126.469 120.200 -0.315 0.000 2.283 69 E HA 0.668 nan 4.350 nan 0.000 0.271 69 E C -1.220 175.244 176.600 -0.228 0.000 1.031 69 E CA -1.683 54.639 56.400 -0.130 0.000 0.868 69 E CB 2.451 32.094 29.700 -0.096 0.000 1.094 69 E HN 0.648 8.818 8.360 -0.316 0.000 0.401 70 F N 0.228 120.165 119.950 -0.023 0.000 2.561 70 F HA 0.398 nan 4.527 nan 0.000 0.321 70 F C -0.477 175.345 175.800 0.038 0.000 1.065 70 F CA -1.334 56.679 58.000 0.023 0.000 0.934 70 F CB 3.411 42.425 39.000 0.023 0.000 1.215 70 F HN 0.508 8.893 8.300 0.295 0.091 0.471 71 D N 1.704 122.239 120.400 0.224 0.000 2.383 71 D HA -0.090 nan 4.640 nan 0.000 0.245 71 D C 0.184 176.596 176.300 0.188 0.000 1.263 71 D CA -0.109 53.987 54.000 0.159 0.000 0.936 71 D CB 0.268 41.137 40.800 0.115 0.000 1.053 71 D HN 0.427 8.938 8.370 0.234 0.000 0.507 72 D N 4.445 124.973 120.400 0.214 0.000 2.690 72 D HA 0.014 nan 4.640 nan 0.000 0.236 72 D C 0.546 177.009 176.300 0.272 0.000 1.218 72 D CA -1.284 52.873 54.000 0.262 0.000 0.829 72 D CB -0.886 40.178 40.800 0.439 0.000 1.009 72 D HN -0.430 8.062 8.370 0.204 0.000 0.482 73 S N -3.103 112.707 115.700 0.184 0.000 2.461 73 S HA -0.252 nan 4.470 nan 0.000 0.228 73 S C 0.501 175.182 174.600 0.136 0.000 1.005 73 S CA 1.015 59.310 58.200 0.159 0.000 0.942 73 S CB 0.332 63.598 63.200 0.110 0.000 0.776 73 S HN -0.182 8.255 8.310 0.154 -0.035 0.514 74 Q N -0.858 119.008 119.800 0.110 0.000 2.553 74 Q HA 0.146 nan 4.340 nan 0.000 0.293 74 Q C -1.983 174.043 176.000 0.044 0.000 1.038 74 Q CA -0.964 54.882 55.803 0.071 0.000 0.777 74 Q CB 3.446 32.218 28.738 0.058 0.000 1.487 74 Q HN -0.589 7.715 8.270 0.115 0.036 0.426 75 D N 2.240 122.648 120.400 0.014 0.000 2.597 75 D HA -0.042 nan 4.640 nan 0.000 0.228 75 D C -0.928 175.384 176.300 0.020 0.000 1.120 75 D CA 0.894 54.889 54.000 -0.009 0.000 1.083 75 D CB -1.340 39.445 40.800 -0.025 0.000 1.116 75 D HN 0.129 8.509 8.370 0.016 0.000 0.487 76 K N -0.104 120.320 120.400 0.040 0.000 2.202 76 K HA -0.059 nan 4.320 nan 0.000 0.201 76 K C -1.421 175.225 176.600 0.077 0.000 1.051 76 K CA 0.846 57.171 56.287 0.063 0.000 0.977 76 K CB 1.183 33.734 32.500 0.085 0.000 0.792 76 K HN 0.206 8.438 8.250 0.040 0.042 0.469 77 A N -3.549 119.314 122.820 0.072 0.000 2.446 77 A HA 0.523 nan 4.320 nan 0.000 0.282 77 A C -2.636 175.048 177.584 0.167 0.000 1.102 77 A CA -0.948 51.174 52.037 0.142 0.000 0.737 77 A CB 1.721 20.691 19.000 -0.050 0.000 1.212 77 A HN -0.374 7.804 8.150 0.046 0.000 0.434 78 V N -0.768 119.254 119.914 0.180 0.000 3.074 78 V HA 1.029 nan 4.120 nan 0.000 0.314 78 V C -2.484 173.639 176.094 0.048 0.000 1.117 78 V CA -3.046 59.319 62.300 0.108 0.000 1.014 78 V CB 3.743 35.566 31.823 0.001 0.000 1.057 78 V HN 0.039 8.331 8.190 0.170 0.000 0.438 79 L N 1.139 122.329 121.223 -0.055 0.000 2.356 79 L HA 0.843 nan 4.340 nan 0.000 0.277 79 L C -1.844 174.923 176.870 -0.172 0.000 0.996 79 L CA -1.041 53.651 54.840 -0.246 0.000 0.822 79 L CB 2.523 44.214 42.059 -0.614 0.000 1.256 79 L HN 0.565 8.789 8.230 -0.011 0.000 0.413 80 K N 2.853 123.153 120.400 -0.168 0.000 2.283 80 K HA 0.583 nan 4.320 nan 0.000 0.257 80 K C -1.127 175.388 176.600 -0.142 0.000 1.066 80 K CA -1.773 54.447 56.287 -0.111 0.000 0.891 80 K CB 3.716 36.173 32.500 -0.072 0.000 1.438 80 K HN 0.729 8.751 8.250 -0.194 0.111 0.464 81 G N -2.813 105.930 108.800 -0.095 0.000 2.645 81 G HA2 -0.463 nan 3.960 nan 0.000 0.246 81 G HA3 -0.463 nan 3.960 nan 0.000 0.246 81 G C 0.222 175.059 174.900 -0.105 0.000 1.322 81 G CA -0.212 44.841 45.100 -0.078 0.000 0.898 81 G HN 0.371 8.622 8.290 -0.066 0.000 0.573 82 G N -0.612 108.164 108.800 -0.041 0.000 2.583 82 G HA2 -0.362 nan 3.960 nan 0.000 0.292 82 G HA3 -0.362 nan 3.960 nan 0.000 0.292 82 G C -1.846 173.067 174.900 0.022 0.000 1.203 82 G CA 0.419 45.521 45.100 0.003 0.000 0.987 82 G HN -0.206 8.010 8.290 0.004 0.076 0.554 83 P HA 0.074 nan 4.420 nan 0.000 0.249 83 P C -0.987 176.280 177.300 -0.055 0.000 1.229 83 P CA 0.280 63.383 63.100 0.004 0.000 0.788 83 P CB 0.218 31.933 31.700 0.025 0.000 1.072 84 L N -0.401 120.753 121.223 -0.115 0.000 2.379 84 L HA 0.108 nan 4.340 nan 0.000 0.269 84 L C -0.733 176.135 176.870 -0.003 0.000 1.084 84 L CA -0.532 54.245 54.840 -0.104 0.000 0.802 84 L CB 0.680 42.589 42.059 -0.250 0.000 1.175 84 L HN -0.568 7.492 8.230 -0.139 0.086 0.448 85 D N 1.497 121.942 120.400 0.075 0.000 2.620 85 D HA 0.147 nan 4.640 nan 0.000 0.252 85 D C -0.480 175.872 176.300 0.087 0.000 1.207 85 D CA -0.551 53.484 54.000 0.057 0.000 0.884 85 D CB 1.756 42.577 40.800 0.035 0.000 1.262 85 D HN 0.171 8.625 8.370 0.139 0.000 0.552 86 G N 1.820 110.643 108.800 0.037 0.000 2.462 86 G HA2 -0.216 nan 3.960 nan 0.000 0.685 86 G HA3 -0.216 nan 3.960 nan 0.000 0.685 86 G C -1.731 173.175 174.900 0.010 0.000 1.295 86 G CA -0.609 44.470 45.100 -0.035 0.000 0.941 86 G HN -0.139 8.164 8.290 0.021 0.000 0.554 87 T N 2.914 117.403 114.554 -0.109 0.000 2.779 87 T HA 0.421 nan 4.350 nan 0.000 0.280 87 T C -0.887 173.692 174.700 -0.201 0.000 0.987 87 T CA 0.020 62.074 62.100 -0.076 0.000 0.966 87 T CB 1.139 69.942 68.868 -0.110 0.000 0.933 87 T HN 0.192 8.315 8.240 -0.195 0.000 0.442 88 Y N 5.763 125.941 120.300 -0.203 0.000 2.335 88 Y HA 0.396 nan 4.550 nan 0.000 0.339 88 Y C -1.509 174.270 175.900 -0.203 0.000 0.987 88 Y CA -1.401 56.571 58.100 -0.214 0.000 1.140 88 Y CB 1.319 39.685 38.460 -0.156 0.000 1.173 88 Y HN 0.460 8.879 8.280 0.231 0.000 0.486 89 R N 4.262 124.543 120.500 -0.364 0.000 2.254 89 R HA 0.479 nan 4.340 nan 0.000 0.318 89 R C -1.272 174.930 176.300 -0.164 0.000 1.031 89 R CA -1.392 54.490 56.100 -0.364 0.000 0.905 89 R CB 1.869 31.684 30.300 -0.808 0.000 1.050 89 R HN 0.616 8.453 8.270 -0.721 0.000 0.456 90 L N 5.699 126.910 121.223 -0.020 0.000 2.410 90 L HA 0.025 nan 4.340 nan 0.000 0.273 90 L C -1.317 175.526 176.870 -0.044 0.000 1.152 90 L CA 1.410 56.126 54.840 -0.206 0.000 0.855 90 L CB 0.491 42.290 42.059 -0.435 0.000 1.129 90 L HN 0.354 8.599 8.230 0.026 0.000 0.463 91 I N 5.553 126.142 120.570 0.031 0.000 4.338 91 I HA 0.240 nan 4.170 nan 0.000 0.315 91 I C -2.028 174.184 176.117 0.159 0.000 1.262 91 I CA -0.580 60.823 61.300 0.172 0.000 1.298 91 I CB 2.744 40.894 38.000 0.250 0.000 1.257 91 I HN 0.750 8.918 8.210 -0.070 0.000 0.444 92 Q N -4.036 115.831 119.800 0.112 0.000 2.776 92 Q HA 0.453 nan 4.340 nan 0.000 0.289 92 Q C -2.559 173.554 176.000 0.189 0.000 0.912 92 Q CA -0.776 55.130 55.803 0.172 0.000 0.789 92 Q CB 2.984 31.761 28.738 0.065 0.000 1.498 92 Q HN -0.644 7.638 8.270 0.019 0.000 0.408 93 F N -4.167 115.875 119.950 0.154 0.000 2.613 93 F HA 0.919 nan 4.527 nan 0.000 0.310 93 F C -2.471 173.343 175.800 0.023 0.000 1.085 93 F CA -1.593 56.410 58.000 0.004 0.000 0.945 93 F CB 3.351 42.309 39.000 -0.070 0.000 1.298 93 F HN 0.149 8.387 8.300 -0.104 0.000 0.455 94 H N -4.206 114.940 119.070 0.126 0.000 2.942 94 H HA 0.767 nan 4.556 nan 0.000 0.316 94 H C -2.726 172.437 175.328 -0.275 0.000 1.323 94 H CA -1.554 54.441 56.048 -0.088 0.000 1.144 94 H CB 3.402 33.090 29.762 -0.124 0.000 1.866 94 H HN 0.373 8.495 8.280 -0.265 0.000 0.545 95 F N -3.303 116.593 119.950 -0.091 0.000 2.603 95 F HA 0.526 nan 4.527 nan 0.000 0.317 95 F C -0.960 174.872 175.800 0.053 0.000 1.066 95 F CA -1.433 56.588 58.000 0.035 0.000 0.941 95 F CB 3.833 42.943 39.000 0.182 0.000 1.291 95 F HN 0.117 8.499 8.300 0.137 0.000 0.472 96 H N -1.066 118.344 119.070 0.567 0.000 2.689 96 H HA 0.595 nan 4.556 nan 0.000 0.346 96 H C -1.910 173.750 175.328 0.553 0.000 1.037 96 H CA -0.595 55.670 56.048 0.362 0.000 1.234 96 H CB 2.600 32.541 29.762 0.299 0.000 1.572 96 H HN 0.103 8.740 8.280 0.595 0.000 0.524 97 W N 1.017 122.586 121.300 0.448 0.000 3.060 97 W HA 0.691 nan 4.660 nan 0.000 0.346 97 W C -2.576 174.186 176.519 0.405 0.000 1.194 97 W CA -1.829 55.749 57.345 0.389 0.000 1.105 97 W CB 1.953 31.670 29.460 0.429 0.000 1.487 97 W HN 0.884 9.338 8.180 -0.174 -0.378 0.592 98 G N -3.666 105.442 108.800 0.513 0.000 2.788 98 G HA2 0.485 nan 3.960 nan 0.000 0.293 98 G HA3 0.485 nan 3.960 nan 0.000 0.293 98 G C -0.977 174.156 174.900 0.390 0.000 1.305 98 G CA -1.884 43.473 45.100 0.429 0.000 1.005 98 G HN -0.462 8.158 8.290 0.551 0.000 0.496 99 S N -1.253 114.633 115.700 0.310 0.000 2.461 99 S HA -0.087 nan 4.470 nan 0.000 0.228 99 S C 0.201 174.916 174.600 0.193 0.000 1.005 99 S CA 2.005 60.349 58.200 0.240 0.000 0.942 99 S CB 0.507 63.824 63.200 0.196 0.000 0.776 99 S HN -0.112 8.752 8.310 0.331 -0.356 0.514 100 L N -1.661 119.673 121.223 0.186 0.000 2.309 100 L HA 0.289 nan 4.340 nan 0.000 0.261 100 L C -0.337 176.604 176.870 0.119 0.000 1.021 100 L CA -1.437 53.481 54.840 0.130 0.000 0.823 100 L CB 3.110 45.234 42.059 0.109 0.000 1.366 100 L HN -0.767 7.555 8.230 0.219 0.039 0.423 101 D N 1.320 121.768 120.400 0.081 0.000 2.218 101 D HA -0.156 nan 4.640 nan 0.000 0.204 101 D C 0.943 177.269 176.300 0.044 0.000 0.976 101 D CA 2.459 56.499 54.000 0.066 0.000 0.853 101 D CB 0.029 40.855 40.800 0.043 0.000 0.939 101 D HN 0.323 8.735 8.370 0.069 0.000 0.481 102 G N -3.631 105.182 108.800 0.022 0.000 3.379 102 G HA2 -0.035 nan 3.960 nan 0.000 0.253 102 G HA3 -0.035 nan 3.960 nan 0.000 0.253 102 G C -1.668 173.196 174.900 -0.059 0.000 1.262 102 G CA -0.244 44.840 45.100 -0.026 0.000 0.959 102 G HN -0.213 8.055 8.290 0.039 0.045 0.524 103 Q N -3.993 115.779 119.800 -0.047 0.000 2.527 103 Q HA 0.089 nan 4.340 nan 0.000 0.280 103 Q C -1.891 174.000 176.000 -0.182 0.000 0.977 103 Q CA -0.919 54.768 55.803 -0.193 0.000 0.837 103 Q CB 2.357 31.045 28.738 -0.083 0.000 1.454 103 Q HN -0.831 7.360 8.270 0.015 0.088 0.387 104 G N -1.765 106.694 108.800 -0.569 0.000 3.505 104 G HA2 -0.187 nan 3.960 nan 0.000 0.210 104 G HA3 -0.187 nan 3.960 nan 0.000 0.210 104 G C -1.047 173.771 174.900 -0.137 0.000 1.047 104 G CA 0.047 45.000 45.100 -0.245 0.000 0.884 104 G HN 0.264 7.922 8.290 -1.052 0.000 0.434 105 S N 2.092 117.765 115.700 -0.045 0.000 2.576 105 S HA -0.044 nan 4.470 nan 0.000 0.276 105 S C 0.196 174.830 174.600 0.057 0.000 1.339 105 S CA -0.003 58.318 58.200 0.202 0.000 1.039 105 S CB 0.946 64.438 63.200 0.487 0.000 0.902 105 S HN -0.304 7.966 8.310 -0.066 0.000 0.516 106 E N 1.562 121.898 120.200 0.227 0.000 2.127 106 E HA -0.071 nan 4.350 nan 0.000 0.191 106 E C 0.492 177.143 176.600 0.086 0.000 0.964 106 E CA 1.581 58.080 56.400 0.165 0.000 0.832 106 E CB 0.770 30.565 29.700 0.158 0.000 0.790 106 E HN 0.006 8.753 8.360 0.325 -0.192 0.465 107 H N -0.517 118.678 119.070 0.208 0.000 2.551 107 H HA 0.103 nan 4.556 nan 0.000 0.358 107 H C -0.739 174.770 175.328 0.302 0.000 1.151 107 H CA 1.571 57.751 56.048 0.219 0.000 1.374 107 H CB 1.237 31.176 29.762 0.294 0.000 1.473 107 H HN -0.325 8.616 8.280 0.519 -0.349 0.574 108 T N -3.764 110.921 114.554 0.217 0.000 2.916 108 T HA 0.604 nan 4.350 nan 0.000 0.292 108 T C -1.707 172.974 174.700 -0.033 0.000 1.055 108 T CA -2.037 60.085 62.100 0.037 0.000 1.009 108 T CB 2.568 71.402 68.868 -0.056 0.000 1.118 108 T HN -0.230 8.098 8.240 0.146 0.000 0.497 109 V N 0.629 120.461 119.914 -0.138 0.000 2.378 109 V HA 0.427 nan 4.120 nan 0.000 0.288 109 V C -0.161 175.848 176.094 -0.142 0.000 1.016 109 V CA -1.043 61.158 62.300 -0.165 0.000 0.840 109 V CB 0.949 32.717 31.823 -0.092 0.000 0.994 109 V HN 0.307 8.384 8.190 -0.188 0.000 0.431 110 D N 10.126 130.440 120.400 -0.142 0.000 2.751 110 D HA -0.389 nan 4.640 nan 0.000 0.233 110 D C -0.640 175.609 176.300 -0.085 0.000 1.149 110 D CA 1.710 55.655 54.000 -0.092 0.000 0.682 110 D CB -1.478 39.288 40.800 -0.056 0.000 1.068 110 D HN 0.870 9.019 8.370 -0.187 0.109 0.429 111 K N -10.038 110.303 120.400 -0.098 0.000 3.553 111 K HA -0.520 nan 4.320 nan 0.000 0.303 111 K C -0.941 175.585 176.600 -0.124 0.000 1.327 111 K CA 1.112 57.344 56.287 -0.092 0.000 0.983 111 K CB -1.471 30.989 32.500 -0.067 0.000 1.275 111 K HN 0.369 8.794 8.250 -0.108 -0.240 0.453 112 K N 1.535 121.835 120.400 -0.167 0.000 2.339 112 K HA -0.063 nan 4.320 nan 0.000 0.286 112 K C -0.867 175.535 176.600 -0.330 0.000 1.050 112 K CA 0.064 56.196 56.287 -0.258 0.000 0.956 112 K CB 0.953 33.261 32.500 -0.320 0.000 0.990 112 K HN -0.108 7.835 8.250 -0.153 0.216 0.475 113 K N 4.406 124.613 120.400 -0.322 0.000 2.098 113 K HA 0.334 nan 4.320 nan 0.000 0.258 113 K C -0.973 175.410 176.600 -0.361 0.000 0.973 113 K CA -0.909 55.212 56.287 -0.276 0.000 0.898 113 K CB 1.896 34.241 32.500 -0.259 0.000 1.057 113 K HN 0.163 8.243 8.250 -0.283 0.000 0.447 114 Y N -0.018 120.233 120.300 -0.082 0.000 2.587 114 Y HA 0.261 nan 4.550 nan 0.000 0.337 114 Y C 0.112 176.039 175.900 0.045 0.000 1.065 114 Y CA -1.103 57.000 58.100 0.005 0.000 1.126 114 Y CB 2.986 41.511 38.460 0.110 0.000 1.279 114 Y HN 0.449 8.802 8.280 0.122 0.000 0.489 115 A N 0.787 123.764 122.820 0.261 0.000 1.978 115 A HA -0.269 nan 4.320 nan 0.000 0.220 115 A C -1.480 176.271 177.584 0.278 0.000 1.170 115 A CA 2.889 55.046 52.037 0.201 0.000 0.636 115 A CB 0.126 19.221 19.000 0.158 0.000 0.810 115 A HN 0.652 8.989 8.150 0.312 0.000 0.448 116 A N -7.032 115.998 122.820 0.349 0.000 2.511 116 A HA 0.497 nan 4.320 nan 0.000 0.293 116 A C -2.846 174.994 177.584 0.425 0.000 1.098 116 A CA -0.155 52.150 52.037 0.447 0.000 0.643 116 A CB 2.795 22.124 19.000 0.548 0.000 1.302 116 A HN -0.833 7.512 8.150 0.373 0.028 0.446 117 E N -2.131 118.315 120.200 0.410 0.000 2.291 117 E HA 0.692 nan 4.350 nan 0.000 0.276 117 E C -2.437 174.157 176.600 -0.011 0.000 0.896 117 E CA -1.061 55.455 56.400 0.193 0.000 0.774 117 E CB 4.519 34.320 29.700 0.169 0.000 1.227 117 E HN 0.105 8.775 8.360 0.517 0.000 0.413 118 L N 6.155 127.292 121.223 -0.144 0.000 2.307 118 L HA 0.587 nan 4.340 nan 0.000 0.282 118 L C -2.159 174.553 176.870 -0.264 0.000 1.051 118 L CA -0.941 53.614 54.840 -0.476 0.000 0.804 118 L CB 2.228 43.987 42.059 -0.500 0.000 1.197 118 L HN 0.850 8.931 8.230 -0.069 0.108 0.431 119 H N 6.541 125.387 119.070 -0.374 0.000 2.800 119 H HA 0.378 nan 4.556 nan 0.000 0.322 119 H C -1.108 174.047 175.328 -0.288 0.000 0.979 119 H CA -2.174 53.703 56.048 -0.285 0.000 1.277 119 H CB 2.382 31.938 29.762 -0.344 0.000 1.484 119 H HN 0.855 8.797 8.280 -0.563 0.000 0.512 120 L N 5.264 126.466 121.223 -0.034 0.000 2.270 120 L HA 0.260 nan 4.340 nan 0.000 0.286 120 L C -1.044 175.731 176.870 -0.158 0.000 1.059 120 L CA -0.338 54.462 54.840 -0.065 0.000 0.839 120 L CB 0.016 42.079 42.059 0.007 0.000 1.221 120 L HN 0.442 8.678 8.230 0.009 0.000 0.431 121 V N 5.573 125.400 119.914 -0.145 0.000 2.488 121 V HA 0.195 nan 4.120 nan 0.000 0.277 121 V C -0.914 175.074 176.094 -0.176 0.000 1.046 121 V CA -0.186 62.082 62.300 -0.053 0.000 0.986 121 V CB -0.558 31.352 31.823 0.144 0.000 0.989 121 V HN 0.662 8.823 8.190 -0.049 0.000 0.475 122 H N 5.706 124.865 119.070 0.149 0.000 2.731 122 H HA 0.817 nan 4.556 nan 0.000 0.368 122 H C -1.223 174.333 175.328 0.381 0.000 1.168 122 H CA -1.809 54.356 56.048 0.196 0.000 1.181 122 H CB 3.509 33.346 29.762 0.125 0.000 1.743 122 H HN 0.340 8.788 8.280 0.280 0.000 0.547 123 W N -1.941 119.588 121.300 0.381 0.000 2.785 123 W HA 0.327 nan 4.660 nan 0.000 0.333 123 W C -2.187 174.304 176.519 -0.046 0.000 1.062 123 W CA -2.709 54.776 57.345 0.234 0.000 1.233 123 W CB 2.482 32.101 29.460 0.265 0.000 1.413 123 W HN 0.662 8.810 8.180 -0.053 0.000 0.489 124 N N 4.755 123.341 118.700 -0.189 0.000 2.423 124 N HA 0.065 nan 4.740 nan 0.000 0.275 124 N C 0.726 176.090 175.510 -0.243 0.000 1.283 124 N CA 0.098 52.702 53.050 -0.744 0.000 0.932 124 N CB 0.463 38.595 38.487 -0.591 0.000 1.185 124 N HN 0.591 8.932 8.380 0.119 0.110 0.483 128 Y N 1.364 121.714 120.300 0.083 0.000 2.457 128 Y HA 0.003 nan 4.550 nan 0.000 0.263 128 Y C 0.408 176.360 175.900 0.088 0.000 1.164 128 Y CA -0.800 57.343 58.100 0.073 0.000 1.274 128 Y CB 0.545 39.033 38.460 0.047 0.000 1.097 128 Y HN -0.279 7.935 8.280 0.009 0.072 0.523 129 G N 0.271 109.247 108.800 0.295 0.000 5.259 129 G HA2 -0.492 nan 3.960 nan 0.000 0.288 129 G HA3 -0.492 nan 3.960 nan 0.000 0.288 129 G C -1.719 173.256 174.900 0.124 0.000 1.534 129 G CA 0.223 45.446 45.100 0.204 0.000 1.031 129 G HN -0.122 8.207 8.290 0.320 0.153 0.724 130 D N -1.337 118.976 120.400 -0.145 0.000 2.553 130 D HA 0.297 nan 4.640 nan 0.000 0.249 130 D C 0.656 176.460 176.300 -0.827 0.000 1.062 130 D CA -2.085 51.593 54.000 -0.536 0.000 1.085 130 D CB 2.473 43.122 40.800 -0.251 0.000 1.350 130 D HN -0.807 7.525 8.370 -0.064 0.000 0.575 131 F N 1.008 120.263 119.950 -1.158 0.000 2.102 131 F HA -0.212 nan 4.527 nan 0.000 0.298 131 F C 1.422 176.994 175.800 -0.380 0.000 1.105 131 F CA 3.484 60.949 58.000 -0.892 0.000 1.239 131 F CB 0.688 39.247 39.000 -0.735 0.000 0.991 131 F HN 0.366 8.184 8.300 -0.804 0.000 0.474 132 G N -2.468 106.218 108.800 -0.189 0.000 2.499 132 G HA2 -0.362 nan 3.960 nan 0.000 0.221 132 G HA3 -0.362 nan 3.960 nan 0.000 0.221 132 G C 0.611 175.372 174.900 -0.231 0.000 1.109 132 G CA 2.024 47.025 45.100 -0.165 0.000 0.749 132 G HN -0.112 8.178 8.290 -0.084 -0.050 0.568 133 K N 0.457 120.715 120.400 -0.237 0.000 2.128 133 K HA -0.006 nan 4.320 nan 0.000 0.202 133 K C 1.855 178.273 176.600 -0.303 0.000 1.050 133 K CA 0.818 56.986 56.287 -0.198 0.000 0.966 133 K CB 0.051 32.497 32.500 -0.089 0.000 0.759 133 K HN -0.654 7.433 8.250 -0.254 0.010 0.454 134 A N 0.234 122.883 122.820 -0.286 0.000 1.986 134 A HA -0.143 nan 4.320 nan 0.000 0.220 134 A C 2.196 179.552 177.584 -0.379 0.000 1.171 134 A CA 2.925 54.803 52.037 -0.265 0.000 0.640 134 A CB -0.494 18.514 19.000 0.014 0.000 0.811 134 A HN -0.410 7.501 8.150 -0.275 0.074 0.451 135 V N -7.755 111.883 119.914 -0.460 0.000 3.623 135 V HA -0.136 nan 4.120 nan 0.000 0.274 135 V C 0.458 176.401 176.094 -0.251 0.000 1.244 135 V CA 1.324 63.406 62.300 -0.362 0.000 1.182 135 V CB -2.176 29.406 31.823 -0.402 0.000 0.925 135 V HN -0.387 7.451 8.190 -0.556 0.018 0.462 136 Q N -1.387 118.242 119.800 -0.285 0.000 2.135 136 Q HA 0.161 nan 4.340 nan 0.000 0.222 136 Q C -0.814 175.027 176.000 -0.265 0.000 0.808 136 Q CA -0.528 55.141 55.803 -0.224 0.000 1.049 136 Q CB 0.876 29.497 28.738 -0.195 0.000 1.168 136 Q HN 0.227 8.078 8.270 -0.364 0.201 0.483 137 Q N -1.135 118.469 119.800 -0.325 0.000 2.359 137 Q HA 0.469 nan 4.340 nan 0.000 0.274 137 Q C -1.698 174.221 176.000 -0.135 0.000 1.074 137 Q CA -3.386 52.228 55.803 -0.316 0.000 0.810 137 Q CB 1.231 29.507 28.738 -0.771 0.000 1.342 137 Q HN -0.532 7.480 8.270 -0.310 0.072 0.427 138 P HA -0.118 nan 4.420 nan 0.000 0.228 138 P C -1.251 176.089 177.300 0.066 0.000 1.151 138 P CA 2.021 65.132 63.100 0.019 0.000 0.770 138 P CB 0.179 31.899 31.700 0.034 0.000 0.786 139 D N -5.601 114.869 120.400 0.116 0.000 2.673 139 D HA 0.099 nan 4.640 nan 0.000 0.278 139 D C 1.112 177.616 176.300 0.340 0.000 1.393 139 D CA -1.337 52.792 54.000 0.215 0.000 0.805 139 D CB -1.136 39.806 40.800 0.236 0.000 1.110 139 D HN -0.282 8.076 8.370 0.095 0.069 0.476 140 G N 0.006 108.923 108.800 0.194 0.000 2.448 140 G HA2 -0.094 nan 3.960 nan 0.000 0.218 140 G HA3 -0.094 nan 3.960 nan 0.000 0.218 140 G C -1.403 173.665 174.900 0.280 0.000 1.135 140 G CA 1.510 46.723 45.100 0.188 0.000 0.784 140 G HN 0.166 8.347 8.290 0.069 0.151 0.543 141 L N -2.061 119.319 121.223 0.262 0.000 2.354 141 L HA 0.700 nan 4.340 nan 0.000 0.264 141 L C -2.638 174.311 176.870 0.133 0.000 1.008 141 L CA -1.506 53.504 54.840 0.283 0.000 0.819 141 L CB 3.885 46.006 42.059 0.104 0.000 1.339 141 L HN -0.167 8.144 8.230 0.172 0.022 0.420 142 A N 1.045 123.889 122.820 0.040 0.000 2.353 142 A HA 0.707 nan 4.320 nan 0.000 0.299 142 A C -2.228 175.220 177.584 -0.226 0.000 1.089 142 A CA -1.128 50.698 52.037 -0.352 0.000 0.736 142 A CB 2.179 20.685 19.000 -0.823 0.000 1.195 142 A HN 0.278 8.594 8.150 0.277 0.000 0.447 143 V N 4.004 123.604 119.914 -0.524 0.000 2.417 143 V HA 0.564 nan 4.120 nan 0.000 0.291 143 V C -1.487 174.370 176.094 -0.394 0.000 1.024 143 V CA -1.322 60.650 62.300 -0.546 0.000 0.861 143 V CB 2.109 33.188 31.823 -1.240 0.000 0.985 143 V HN 0.237 7.993 8.190 -0.724 0.000 0.436 144 L N 6.829 127.987 121.223 -0.109 0.000 2.255 144 L HA 0.652 nan 4.340 nan 0.000 0.289 144 L C -0.858 176.035 176.870 0.038 0.000 1.046 144 L CA -1.075 53.740 54.840 -0.041 0.000 0.816 144 L CB 1.717 43.795 42.059 0.031 0.000 1.197 144 L HN 0.186 8.426 8.230 0.016 0.000 0.427 145 G N 4.996 113.856 108.800 0.100 0.000 2.356 145 G HA2 0.741 nan 3.960 nan 0.000 0.322 145 G HA3 0.741 nan 3.960 nan 0.000 0.322 145 G C -2.641 172.197 174.900 -0.105 0.000 1.125 145 G CA -1.408 43.791 45.100 0.164 0.000 0.885 145 G HN 1.053 9.284 8.290 0.084 0.109 0.467 146 I N 2.969 123.442 120.570 -0.161 0.000 2.533 146 I HA 0.298 nan 4.170 nan 0.000 0.290 146 I C -1.347 174.625 176.117 -0.242 0.000 1.056 146 I CA -1.427 59.752 61.300 -0.201 0.000 1.057 146 I CB 4.101 42.049 38.000 -0.087 0.000 1.240 146 I HN 0.728 8.793 8.210 -0.076 0.099 0.423 147 F N 5.632 125.541 119.950 -0.068 0.000 2.384 147 F HA 0.432 nan 4.527 nan 0.000 0.338 147 F C -0.723 174.993 175.800 -0.141 0.000 1.103 147 F CA -0.189 57.690 58.000 -0.202 0.000 1.157 147 F CB 0.881 39.421 39.000 -0.766 0.000 1.167 147 F HN 0.338 8.564 8.300 -0.124 0.000 0.529 148 L N 2.465 123.802 121.223 0.189 0.000 2.313 148 L HA 0.641 nan 4.340 nan 0.000 0.283 148 L C -1.857 175.139 176.870 0.210 0.000 1.013 148 L CA -0.751 54.197 54.840 0.181 0.000 0.816 148 L CB 1.891 44.095 42.059 0.242 0.000 1.236 148 L HN 0.182 8.584 8.230 0.286 0.000 0.419 149 K N 2.516 123.020 120.400 0.173 0.000 2.259 149 K HA 0.430 nan 4.320 nan 0.000 0.249 149 K C -1.516 175.153 176.600 0.115 0.000 0.942 149 K CA -2.031 54.388 56.287 0.219 0.000 0.816 149 K CB 2.645 35.303 32.500 0.263 0.000 1.155 149 K HN 0.764 9.088 8.250 0.123 0.000 0.428 150 V N 1.470 121.438 119.914 0.089 0.000 2.614 150 V HA 0.331 nan 4.120 nan 0.000 0.291 150 V C 0.223 176.337 176.094 0.034 0.000 1.049 150 V CA 1.684 64.006 62.300 0.037 0.000 1.038 150 V CB -0.772 31.063 31.823 0.021 0.000 0.980 150 V HN 0.579 8.833 8.190 0.107 0.000 0.481 151 G N 6.510 115.319 108.800 0.016 0.000 2.609 151 G HA2 0.040 nan 3.960 nan 0.000 0.082 151 G HA3 0.040 nan 3.960 nan 0.000 0.082 151 G C -2.329 172.575 174.900 0.007 0.000 1.075 151 G CA 0.916 46.026 45.100 0.016 0.000 1.172 151 G HN 0.820 9.015 8.290 0.002 0.097 0.532 152 S N 0.443 116.149 115.700 0.010 0.000 2.580 152 S HA 0.011 nan 4.470 nan 0.000 0.274 152 S C 0.425 175.028 174.600 0.005 0.000 1.329 152 S CA -0.122 58.082 58.200 0.006 0.000 1.036 152 S CB 0.999 64.204 63.200 0.009 0.000 0.919 152 S HN -0.139 8.180 8.310 0.016 0.000 0.515 153 A N 2.532 125.352 122.820 0.000 0.000 2.540 153 A HA -0.082 nan 4.320 nan 0.000 0.239 153 A C -0.563 177.031 177.584 0.016 0.000 1.061 153 A CA 0.476 52.513 52.037 -0.000 0.000 0.758 153 A CB 0.100 19.099 19.000 -0.002 0.000 0.991 153 A HN 0.051 8.200 8.150 -0.001 0.000 0.502 154 K N 6.624 127.040 120.400 0.027 0.000 2.267 154 K HA 0.381 nan 4.320 nan 0.000 0.282 154 K C -0.634 176.004 176.600 0.064 0.000 1.078 154 K CA -3.072 53.245 56.287 0.051 0.000 0.903 154 K CB 0.080 32.626 32.500 0.076 0.000 1.111 154 K HN 0.072 8.656 8.250 0.015 -0.325 0.475 155 P HA -0.221 nan 4.420 nan 0.000 0.214 155 P C 1.099 178.455 177.300 0.093 0.000 1.169 155 P CA 2.586 65.721 63.100 0.059 0.000 0.908 155 P CB 0.180 31.904 31.700 0.039 0.000 0.791 156 G N -4.150 104.708 108.800 0.097 0.000 2.527 156 G HA2 -0.180 nan 3.960 nan 0.000 0.219 156 G HA3 -0.180 nan 3.960 nan 0.000 0.219 156 G C 0.557 175.632 174.900 0.292 0.000 1.117 156 G CA 1.193 46.373 45.100 0.133 0.000 0.759 156 G HN 0.417 8.752 8.290 0.075 0.000 0.556 157 L N -0.674 120.708 121.223 0.265 0.000 2.307 157 L HA 0.156 nan 4.340 nan 0.000 0.211 157 L C 1.143 178.173 176.870 0.268 0.000 1.099 157 L CA 1.143 56.180 54.840 0.329 0.000 0.816 157 L CB 0.250 42.447 42.059 0.231 0.000 0.952 157 L HN -0.693 7.470 8.230 0.183 0.177 0.455 158 Q N -0.384 119.527 119.800 0.185 0.000 2.197 158 Q HA -0.395 nan 4.340 nan 0.000 0.207 158 Q C 1.832 177.933 176.000 0.169 0.000 0.984 158 Q CA 3.213 59.095 55.803 0.131 0.000 0.869 158 Q CB -0.733 28.057 28.738 0.085 0.000 0.906 158 Q HN -0.329 7.934 8.270 0.163 0.105 0.426 159 K N -1.869 118.692 120.400 0.268 0.000 2.147 159 K HA -0.266 nan 4.320 nan 0.000 0.205 159 K C 2.116 178.935 176.600 0.365 0.000 1.049 159 K CA 3.007 59.477 56.287 0.305 0.000 0.936 159 K CB -0.412 32.330 32.500 0.402 0.000 0.722 159 K HN -0.132 8.279 8.250 0.311 0.026 0.446 160 V N -0.373 119.749 119.914 0.346 0.000 2.407 160 V HA -0.235 nan 4.120 nan 0.000 0.245 160 V C 1.977 178.021 176.094 -0.084 0.000 1.041 160 V CA 3.594 65.950 62.300 0.093 0.000 1.040 160 V CB -0.209 31.659 31.823 0.074 0.000 0.671 160 V HN -0.451 7.860 8.190 0.396 0.116 0.455 161 V N -0.634 119.282 119.914 0.003 0.000 2.407 161 V HA -0.474 nan 4.120 nan 0.000 0.248 161 V C 2.576 178.627 176.094 -0.072 0.000 1.055 161 V CA 3.857 66.125 62.300 -0.052 0.000 1.049 161 V CB -1.062 30.757 31.823 -0.006 0.000 0.662 161 V HN -0.436 7.737 8.190 0.097 0.075 0.455 162 D N -0.414 119.981 120.400 -0.008 0.000 2.117 162 D HA -0.186 nan 4.640 nan 0.000 0.197 162 D C 2.672 178.953 176.300 -0.033 0.000 0.987 162 D CA 3.291 57.287 54.000 -0.006 0.000 0.829 162 D CB -0.321 40.501 40.800 0.037 0.000 0.961 162 D HN -0.066 8.315 8.370 0.042 0.014 0.460 163 V N -0.270 119.625 119.914 -0.031 0.000 3.217 163 V HA -0.134 nan 4.120 nan 0.000 0.264 163 V C 1.125 177.111 176.094 -0.181 0.000 1.135 163 V CA 1.367 63.628 62.300 -0.065 0.000 1.142 163 V CB -0.440 31.387 31.823 0.006 0.000 0.754 163 V HN -0.597 7.597 8.190 0.006 0.000 0.484 164 L N -1.687 119.376 121.223 -0.266 0.000 2.447 164 L HA -0.375 nan 4.340 nan 0.000 0.225 164 L C 2.191 178.937 176.870 -0.207 0.000 1.148 164 L CA 2.236 56.874 54.840 -0.337 0.000 0.808 164 L CB -1.132 40.667 42.059 -0.433 0.000 0.928 164 L HN -0.690 7.344 8.230 -0.248 0.048 0.448 165 D N 0.419 120.736 120.400 -0.137 0.000 2.149 165 D HA -0.118 nan 4.640 nan 0.000 0.201 165 D C 1.833 178.084 176.300 -0.082 0.000 0.972 165 D CA 2.992 56.936 54.000 -0.092 0.000 0.835 165 D CB -0.110 40.652 40.800 -0.064 0.000 0.966 165 D HN -0.390 7.841 8.370 -0.127 0.063 0.476 166 S N -2.284 113.365 115.700 -0.084 0.000 2.650 166 S HA -0.059 nan 4.470 nan 0.000 0.219 166 S C 0.122 174.675 174.600 -0.078 0.000 0.960 166 S CA 1.080 59.239 58.200 -0.067 0.000 0.925 166 S CB -0.033 63.136 63.200 -0.052 0.000 0.775 166 S HN -0.309 7.945 8.310 -0.092 0.000 0.525 167 I N -7.480 113.027 120.570 -0.104 0.000 3.114 167 I HA 0.377 nan 4.170 nan 0.000 0.326 167 I C -0.249 175.814 176.117 -0.091 0.000 1.510 167 I CA -1.310 59.930 61.300 -0.099 0.000 0.918 167 I CB 0.537 38.459 38.000 -0.131 0.000 1.561 167 I HN -0.917 7.140 8.210 -0.123 0.079 0.565 168 K N 1.697 122.050 120.400 -0.077 0.000 2.063 168 K HA -0.328 nan 4.320 nan 0.000 0.208 168 K C -0.921 175.655 176.600 -0.039 0.000 1.048 168 K CA 2.954 59.204 56.287 -0.062 0.000 0.928 168 K CB 0.463 32.934 32.500 -0.048 0.000 0.713 168 K HN -0.539 7.668 8.250 -0.073 0.000 0.442 169 T N -8.055 106.480 114.554 -0.032 0.000 2.925 169 T HA 0.358 nan 4.350 nan 0.000 0.285 169 T C -0.778 173.908 174.700 -0.023 0.000 1.021 169 T CA -3.300 58.789 62.100 -0.019 0.000 1.042 169 T CB 2.447 71.307 68.868 -0.014 0.000 1.037 169 T HN -0.884 7.334 8.240 -0.037 0.000 0.481 170 K N 2.874 123.263 120.400 -0.019 0.000 2.504 170 K HA -0.569 nan 4.320 nan 0.000 0.278 170 K C 1.132 177.707 176.600 -0.041 0.000 1.025 170 K CA 1.448 57.712 56.287 -0.038 0.000 1.093 170 K CB -0.032 32.437 32.500 -0.051 0.000 0.873 170 K HN 0.255 8.408 8.250 -0.006 0.093 0.483 171 G N 7.258 116.031 108.800 -0.046 0.000 2.254 171 G HA2 -0.411 nan 3.960 nan 0.000 0.225 171 G HA3 -0.411 nan 3.960 nan 0.000 0.225 171 G C -0.436 174.442 174.900 -0.036 0.000 1.003 171 G CA -0.155 44.921 45.100 -0.040 0.000 0.622 171 G HN 0.505 8.766 8.290 -0.049 0.000 0.507 172 K N 1.977 122.355 120.400 -0.038 0.000 2.219 172 K HA 0.117 nan 4.320 nan 0.000 0.258 172 K C -1.295 175.276 176.600 -0.049 0.000 1.008 172 K CA 0.727 56.989 56.287 -0.041 0.000 0.928 172 K CB 1.148 33.622 32.500 -0.044 0.000 0.983 172 K HN -0.429 7.718 8.250 -0.037 0.081 0.484 173 S N -1.433 114.237 115.700 -0.051 0.000 2.656 173 S HA 0.826 nan 4.470 nan 0.000 0.273 173 S C -1.843 172.725 174.600 -0.052 0.000 1.168 173 S CA -1.256 56.909 58.200 -0.059 0.000 0.817 173 S CB 3.385 66.554 63.200 -0.052 0.000 1.146 173 S HN 0.104 8.388 8.310 -0.044 0.000 0.475 174 A N -1.797 120.993 122.820 -0.050 0.000 2.605 174 A HA 0.137 nan 4.320 nan 0.000 0.294 174 A C -2.702 174.889 177.584 0.011 0.000 1.062 174 A CA -0.086 51.939 52.037 -0.020 0.000 0.682 174 A CB 2.734 21.722 19.000 -0.019 0.000 1.278 174 A HN 0.217 8.329 8.150 -0.063 0.000 0.410 175 D N 0.938 121.353 120.400 0.025 0.000 2.424 175 D HA 0.099 nan 4.640 nan 0.000 0.244 175 D C -1.017 175.353 176.300 0.117 0.000 1.134 175 D CA 1.195 55.218 54.000 0.038 0.000 0.881 175 D CB 0.172 40.979 40.800 0.011 0.000 1.191 175 D HN 0.083 8.461 8.370 0.014 0.000 0.445 176 F N 3.867 123.755 119.950 -0.104 0.000 2.872 176 F HA 0.218 nan 4.527 nan 0.000 0.363 176 F C -1.602 174.135 175.800 -0.105 0.000 1.357 176 F CA -0.916 57.015 58.000 -0.115 0.000 1.174 176 F CB 2.486 41.371 39.000 -0.192 0.000 1.860 176 F HN 0.420 8.668 8.300 0.097 0.110 0.615 177 T N -0.102 114.364 114.554 -0.147 0.000 2.862 177 T HA 0.228 nan 4.350 nan 0.000 0.276 177 T C -0.068 174.539 174.700 -0.156 0.000 0.974 177 T CA -0.671 61.358 62.100 -0.119 0.000 0.966 177 T CB 1.564 70.394 68.868 -0.063 0.000 1.072 177 T HN -0.313 7.851 8.240 -0.126 0.000 0.538 178 N N -2.389 116.274 118.700 -0.062 0.000 2.721 178 N HA -0.511 nan 4.740 nan 0.000 0.249 178 N C -1.336 174.166 175.510 -0.014 0.000 1.072 178 N CA 1.502 54.533 53.050 -0.031 0.000 0.710 178 N CB -1.314 37.145 38.487 -0.047 0.000 0.993 178 N HN 0.378 8.738 8.380 -0.033 0.000 0.547 179 F N 1.292 121.164 119.950 -0.131 0.000 2.410 179 F HA 0.015 nan 4.527 nan 0.000 0.349 179 F C -1.862 174.046 175.800 0.181 0.000 1.117 179 F CA -0.450 57.526 58.000 -0.040 0.000 1.104 179 F CB 1.320 40.291 39.000 -0.048 0.000 1.122 179 F HN -0.237 8.116 8.300 0.117 0.017 0.483 180 D N 8.185 128.245 120.400 -0.565 0.000 2.380 180 D HA 0.337 nan 4.640 nan 0.000 0.230 180 D C -0.239 175.776 176.300 -0.474 0.000 1.154 180 D CA -4.232 49.572 54.000 -0.326 0.000 0.859 180 D CB 1.068 41.738 40.800 -0.216 0.000 1.045 180 D HN 0.213 8.143 8.370 -0.733 0.000 0.495 181 P HA -0.059 nan 4.420 nan 0.000 0.225 181 P C 1.068 178.415 177.300 0.077 0.000 1.148 181 P CA 1.131 64.285 63.100 0.091 0.000 0.779 181 P CB 0.216 31.911 31.700 -0.008 0.000 0.780 182 R N -1.458 119.099 120.500 0.096 0.000 2.293 182 R HA -0.166 nan 4.340 nan 0.000 0.219 182 R C 2.557 178.869 176.300 0.019 0.000 1.091 182 R CA 2.431 58.586 56.100 0.093 0.000 1.004 182 R CB -0.718 29.622 30.300 0.065 0.000 0.865 182 R HN -0.554 7.872 8.270 0.067 -0.115 0.469 183 G N -1.743 107.041 108.800 -0.027 0.000 2.920 183 G HA2 -0.024 nan 3.960 nan 0.000 0.208 183 G HA3 -0.024 nan 3.960 nan 0.000 0.208 183 G C -0.366 174.563 174.900 0.048 0.000 1.159 183 G CA 0.608 45.704 45.100 -0.007 0.000 0.784 183 G HN -0.454 7.724 8.290 -0.092 0.057 0.535 184 L N -2.230 119.027 121.223 0.057 0.000 2.693 184 L HA 0.198 nan 4.340 nan 0.000 0.235 184 L C -0.359 176.529 176.870 0.031 0.000 1.127 184 L CA -0.813 54.070 54.840 0.072 0.000 0.914 184 L CB 0.292 42.375 42.059 0.041 0.000 1.193 184 L HN -0.282 7.801 8.230 0.043 0.173 0.502 185 L N -0.053 121.182 121.223 0.020 0.000 2.350 185 L HA 0.388 nan 4.340 nan 0.000 0.275 185 L C -1.003 175.861 176.870 -0.010 0.000 1.099 185 L CA -2.357 52.481 54.840 -0.004 0.000 0.808 185 L CB -0.071 41.976 42.059 -0.021 0.000 1.149 185 L HN -0.688 7.500 8.230 0.026 0.058 0.442 186 P HA 0.063 nan 4.420 nan 0.000 0.282 186 P C -0.971 176.307 177.300 -0.037 0.000 1.286 186 P CA -0.598 62.487 63.100 -0.025 0.000 0.777 186 P CB 0.604 32.284 31.700 -0.033 0.000 1.184 187 E N -2.477 117.697 120.200 -0.042 0.000 2.076 187 E HA -0.121 nan 4.350 nan 0.000 0.190 187 E C 0.087 176.649 176.600 -0.063 0.000 0.979 187 E CA 1.264 57.635 56.400 -0.048 0.000 0.807 187 E CB 0.539 30.213 29.700 -0.045 0.000 0.761 187 E HN -0.012 8.653 8.360 -0.040 -0.329 0.454 188 S N -0.849 114.802 115.700 -0.081 0.000 2.525 188 S HA 0.028 nan 4.470 nan 0.000 0.278 188 S C 0.171 174.714 174.600 -0.095 0.000 1.234 188 S CA -0.914 57.224 58.200 -0.103 0.000 1.058 188 S CB 0.820 63.928 63.200 -0.154 0.000 0.983 188 S HN -0.474 8.053 8.310 -0.082 -0.266 0.495 189 L N 4.911 126.090 121.223 -0.072 0.000 2.685 189 L HA 0.178 nan 4.340 nan 0.000 0.233 189 L C -0.184 176.717 176.870 0.051 0.000 1.173 189 L CA -1.165 53.661 54.840 -0.023 0.000 0.961 189 L CB -0.254 41.795 42.059 -0.018 0.000 1.217 189 L HN 0.364 8.551 8.230 -0.071 0.000 0.478 190 D N -0.587 119.755 120.400 -0.098 0.000 2.443 190 D HA 0.020 nan 4.640 nan 0.000 0.239 190 D C -0.922 175.312 176.300 -0.109 0.000 1.136 190 D CA 1.948 55.820 54.000 -0.214 0.000 0.879 190 D CB 0.754 41.169 40.800 -0.641 0.000 1.195 190 D HN -0.682 7.506 8.370 -0.165 0.082 0.443 191 Y N -2.444 117.845 120.300 -0.017 0.000 2.829 191 Y HA 0.812 nan 4.550 nan 0.000 0.322 191 Y C -2.358 173.619 175.900 0.128 0.000 1.357 191 Y CA -2.052 56.058 58.100 0.017 0.000 1.081 191 Y CB 2.958 41.447 38.460 0.047 0.000 1.339 191 Y HN 0.032 8.081 8.280 -0.384 0.000 0.469 192 W N -3.027 118.588 121.300 0.525 0.000 2.950 192 W HA 0.538 nan 4.660 nan 0.000 0.340 192 W C -1.605 175.174 176.519 0.433 0.000 1.139 192 W CA -1.104 56.460 57.345 0.365 0.000 1.188 192 W CB 4.602 34.253 29.460 0.319 0.000 1.426 192 W HN 0.017 8.624 8.180 0.712 0.000 0.531 193 T N 2.185 117.101 114.554 0.604 0.000 2.923 193 T HA 0.801 nan 4.350 nan 0.000 0.311 193 T C -2.754 172.197 174.700 0.418 0.000 1.183 193 T CA -1.032 61.323 62.100 0.424 0.000 1.020 193 T CB 2.259 71.332 68.868 0.342 0.000 1.165 193 T HN 0.199 8.770 8.240 0.552 0.000 0.482 194 Y N 0.176 120.616 120.300 0.233 0.000 2.702 194 Y HA 0.604 nan 4.550 nan 0.000 0.336 194 Y C -3.954 172.075 175.900 0.216 0.000 1.203 194 Y CA -1.997 56.214 58.100 0.185 0.000 1.072 194 Y CB 0.190 38.742 38.460 0.153 0.000 1.327 194 Y HN 0.102 8.404 8.280 0.036 0.000 0.456 195 P HA 0.495 nan 4.420 nan 0.000 0.292 195 P C -1.469 176.016 177.300 0.308 0.000 1.287 195 P CA -0.878 62.323 63.100 0.169 0.000 0.800 195 P CB 0.373 32.175 31.700 0.169 0.000 0.945 196 G N 1.942 110.904 108.800 0.269 0.000 2.976 196 G HA2 0.707 nan 3.960 nan 0.000 0.276 196 G HA3 0.707 nan 3.960 nan 0.000 0.276 196 G C -2.722 172.392 174.900 0.357 0.000 1.207 196 G CA -0.589 44.766 45.100 0.426 0.000 0.803 196 G HN 0.814 9.221 8.290 0.195 0.000 0.572 197 S N -1.794 114.164 115.700 0.430 0.000 2.806 197 S HA 0.853 nan 4.470 nan 0.000 0.306 197 S C -0.320 174.522 174.600 0.403 0.000 1.167 197 S CA -1.625 56.758 58.200 0.305 0.000 0.847 197 S CB 3.063 66.373 63.200 0.182 0.000 1.216 197 S HN -0.064 8.530 8.310 0.473 0.000 0.532 198 L N -1.070 120.285 121.223 0.220 0.000 2.464 198 L HA -0.052 nan 4.340 nan 0.000 0.264 198 L C 0.291 177.293 176.870 0.221 0.000 1.199 198 L CA 0.843 55.813 54.840 0.217 0.000 0.818 198 L CB 0.433 42.524 42.059 0.053 0.000 1.102 198 L HN 0.120 8.426 8.230 0.128 0.000 0.473 199 T N -7.614 107.108 114.554 0.280 0.000 3.122 199 T HA 0.097 nan 4.350 nan 0.000 0.250 199 T C -0.589 174.205 174.700 0.157 0.000 1.067 199 T CA -0.315 61.931 62.100 0.242 0.000 0.966 199 T CB 0.075 69.110 68.868 0.279 0.000 1.002 199 T HN 0.209 8.671 8.240 0.369 0.000 0.542 200 T N -5.265 109.209 114.554 -0.134 0.000 2.896 200 T HA 0.513 nan 4.350 nan 0.000 0.297 200 T C -2.743 171.278 174.700 -1.132 0.000 1.108 200 T CA -3.028 58.597 62.100 -0.791 0.000 1.004 200 T CB 0.917 69.426 68.868 -0.599 0.000 1.159 200 T HN -0.851 7.274 8.240 -0.079 0.068 0.499 201 P HA 0.142 nan 4.420 nan 0.000 0.267 201 P C -1.376 175.259 177.300 -1.109 0.000 1.201 201 P CA -1.519 60.436 63.100 -1.910 0.000 0.775 201 P CB -0.145 29.772 31.700 -2.972 0.000 0.854 202 P HA 0.030 nan 4.420 nan 0.000 0.253 202 P C -0.552 176.494 177.300 -0.423 0.000 1.281 202 P CA -0.116 62.582 63.100 -0.670 0.000 0.792 202 P CB 0.113 31.698 31.700 -0.192 0.000 1.193 203 L N -5.027 115.948 121.223 -0.413 0.000 4.001 203 L HA -0.473 nan 4.340 nan 0.000 0.413 203 L C -0.391 176.451 176.870 -0.047 0.000 1.185 203 L CA 0.340 55.073 54.840 -0.179 0.000 0.963 203 L CB -2.147 39.839 42.059 -0.122 0.000 1.976 203 L HN -0.357 7.392 8.230 -0.516 0.171 0.939 204 L N -3.739 117.453 121.223 -0.052 0.000 2.514 204 L HA -0.183 nan 4.340 nan 0.000 0.280 204 L C 0.457 177.342 176.870 0.026 0.000 1.223 204 L CA 0.502 55.333 54.840 -0.015 0.000 0.864 204 L CB 0.265 42.299 42.059 -0.041 0.000 1.118 204 L HN -0.502 7.634 8.230 -0.098 0.035 0.494 205 E N 3.585 123.806 120.200 0.035 0.000 2.206 205 E HA 0.048 nan 4.350 nan 0.000 0.244 205 E C -1.131 175.493 176.600 0.041 0.000 1.055 205 E CA 0.346 56.786 56.400 0.066 0.000 0.970 205 E CB -1.149 28.596 29.700 0.074 0.000 1.256 205 E HN 0.221 8.594 8.360 0.022 0.000 0.456 206 C N -0.841 118.476 119.300 0.028 0.000 3.785 206 C HA 0.325 nan 4.460 nan 0.000 0.312 206 C C -0.784 174.211 174.990 0.008 0.000 1.566 206 C CA -0.594 58.425 59.018 0.002 0.000 1.837 206 C CB 1.163 28.873 27.740 -0.049 0.000 2.826 206 C HN 0.043 8.260 8.230 0.040 0.037 0.667 207 V N 1.684 121.595 119.914 -0.004 0.000 2.439 207 V HA 0.294 nan 4.120 nan 0.000 0.282 207 V C -1.280 174.724 176.094 -0.150 0.000 1.039 207 V CA -0.183 62.033 62.300 -0.140 0.000 0.913 207 V CB 0.793 32.425 31.823 -0.318 0.000 0.983 207 V HN -0.612 7.608 8.190 0.050 0.000 0.460 208 T N 8.351 122.758 114.554 -0.246 0.000 2.753 208 T HA 0.496 nan 4.350 nan 0.000 0.297 208 T C -1.313 173.173 174.700 -0.356 0.000 0.981 208 T CA -0.199 61.773 62.100 -0.214 0.000 0.956 208 T CB 0.363 69.107 68.868 -0.206 0.000 0.936 208 T HN 0.480 8.450 8.240 -0.272 0.107 0.463 209 W N 7.754 128.819 121.300 -0.392 0.000 2.322 209 W HA 0.413 nan 4.660 nan 0.000 0.307 209 W C -0.704 175.653 176.519 -0.270 0.000 1.220 209 W CA -0.946 56.154 57.345 -0.408 0.000 1.210 209 W CB 1.244 30.281 29.460 -0.706 0.000 1.223 209 W HN 0.753 8.833 8.180 -0.167 0.000 0.511 210 I N 4.545 125.136 120.570 0.035 0.000 2.411 210 I HA 0.443 nan 4.170 nan 0.000 0.284 210 I C -1.746 174.439 176.117 0.113 0.000 1.012 210 I CA -0.615 60.688 61.300 0.006 0.000 1.119 210 I CB 1.168 39.005 38.000 -0.271 0.000 1.261 210 I HN 0.733 8.930 8.210 -0.021 0.000 0.448 211 V N 8.059 128.125 119.914 0.254 0.000 2.313 211 V HA 0.522 nan 4.120 nan 0.000 0.278 211 V C -0.327 175.962 176.094 0.325 0.000 1.017 211 V CA -1.500 60.929 62.300 0.217 0.000 0.823 211 V CB 0.397 32.346 31.823 0.210 0.000 1.010 211 V HN 0.734 9.154 8.190 0.383 0.000 0.443 212 L N 6.920 128.230 121.223 0.144 0.000 2.490 212 L HA -0.174 nan 4.340 nan 0.000 0.274 212 L C -0.177 176.741 176.870 0.080 0.000 1.201 212 L CA 0.747 55.640 54.840 0.089 0.000 0.869 212 L CB -0.505 41.559 42.059 0.009 0.000 1.123 212 L HN -0.010 8.245 8.230 0.043 0.000 0.484 213 K N 4.234 124.492 120.400 -0.236 0.000 2.057 213 K HA -0.261 nan 4.320 nan 0.000 0.207 213 K C 0.138 176.665 176.600 -0.121 0.000 1.049 213 K CA 1.888 57.897 56.287 -0.463 0.000 0.931 213 K CB 0.376 32.251 32.500 -1.042 0.000 0.714 213 K HN 0.490 8.442 8.250 -0.299 0.118 0.440 214 E N -0.634 119.487 120.200 -0.133 0.000 2.152 214 E HA 0.265 nan 4.350 nan 0.000 0.285 214 E C -1.709 174.891 176.600 -0.001 0.000 1.043 214 E CA -3.203 53.156 56.400 -0.067 0.000 0.839 214 E CB 0.775 30.412 29.700 -0.105 0.000 1.069 214 E HN -0.132 8.103 8.360 -0.179 0.018 0.399 215 P HA 0.416 nan 4.420 nan 0.000 0.278 215 P C -0.942 176.364 177.300 0.010 0.000 1.258 215 P CA -0.877 62.217 63.100 -0.009 0.000 0.811 215 P CB 1.115 32.724 31.700 -0.152 0.000 1.063 216 I N -4.729 115.860 120.570 0.031 0.000 2.676 216 I HA 0.482 nan 4.170 nan 0.000 0.309 216 I C -1.358 174.795 176.117 0.060 0.000 0.990 216 I CA -1.871 59.457 61.300 0.045 0.000 1.168 216 I CB 2.113 40.150 38.000 0.062 0.000 1.343 216 I HN 0.856 9.090 8.210 0.039 0.000 0.482 217 S N 2.383 118.114 115.700 0.053 0.000 2.475 217 S HA 0.679 nan 4.470 nan 0.000 0.298 217 S C -0.068 174.555 174.600 0.038 0.000 1.119 217 S CA -1.323 56.908 58.200 0.051 0.000 1.085 217 S CB 1.431 64.656 63.200 0.041 0.000 1.028 217 S HN -0.117 8.219 8.310 0.044 0.000 0.489 218 V N -3.253 116.674 119.914 0.021 0.000 2.914 218 V HA 0.704 nan 4.120 nan 0.000 0.314 218 V C -0.368 175.701 176.094 -0.041 0.000 1.084 218 V CA -3.069 59.219 62.300 -0.020 0.000 0.963 218 V CB 3.100 34.880 31.823 -0.072 0.000 1.025 218 V HN 0.771 8.977 8.190 0.028 0.000 0.432 219 S N 1.819 117.485 115.700 -0.057 0.000 2.624 219 S HA 0.316 nan 4.470 nan 0.000 0.263 219 S C 0.863 175.414 174.600 -0.083 0.000 1.287 219 S CA -0.027 58.141 58.200 -0.053 0.000 0.990 219 S CB 1.785 64.959 63.200 -0.043 0.000 0.950 219 S HN 0.357 8.998 8.310 -0.059 -0.366 0.561 220 S N 1.437 117.102 115.700 -0.059 0.000 2.368 220 S HA -0.344 nan 4.470 nan 0.000 0.225 220 S C 1.508 176.056 174.600 -0.087 0.000 1.030 220 S CA 3.363 61.526 58.200 -0.061 0.000 0.999 220 S CB -0.285 62.896 63.200 -0.031 0.000 0.844 220 S HN 0.779 9.065 8.310 -0.040 0.000 0.459 221 E N -0.224 119.930 120.200 -0.076 0.000 2.150 221 E HA -0.305 nan 4.350 nan 0.000 0.193 221 E C 2.057 178.582 176.600 -0.125 0.000 0.985 221 E CA 2.487 58.839 56.400 -0.080 0.000 0.814 221 E CB -1.514 28.154 29.700 -0.053 0.000 0.752 221 E HN 0.275 8.599 8.360 -0.060 0.000 0.466 222 Q N 0.070 119.775 119.800 -0.158 0.000 1.993 222 Q HA -0.225 nan 4.340 nan 0.000 0.202 222 Q C 2.997 178.718 176.000 -0.465 0.000 0.984 222 Q CA 2.693 58.356 55.803 -0.234 0.000 0.837 222 Q CB 0.082 28.695 28.738 -0.207 0.000 0.902 222 Q HN -0.667 7.414 8.270 -0.130 0.112 0.423 223 V N 0.881 120.466 119.914 -0.550 0.000 2.626 223 V HA -0.245 nan 4.120 nan 0.000 0.252 223 V C 1.484 177.307 176.094 -0.452 0.000 1.067 223 V CA 2.781 64.586 62.300 -0.825 0.000 1.081 223 V CB -0.527 30.991 31.823 -0.508 0.000 0.686 223 V HN -0.528 7.436 8.190 -0.377 0.000 0.468 224 L N -0.895 120.186 121.223 -0.238 0.000 2.079 224 L HA -0.276 nan 4.340 nan 0.000 0.210 224 L C 0.795 177.616 176.870 -0.081 0.000 1.081 224 L CA 3.140 57.917 54.840 -0.105 0.000 0.752 224 L CB -0.250 41.766 42.059 -0.071 0.000 0.896 224 L HN -0.124 7.862 8.230 -0.226 0.108 0.433 225 K N -3.224 117.109 120.400 -0.111 0.000 2.147 225 K HA -0.271 nan 4.320 nan 0.000 0.205 225 K C 3.040 179.629 176.600 -0.018 0.000 1.049 225 K CA 2.234 58.485 56.287 -0.060 0.000 0.936 225 K CB -0.787 31.672 32.500 -0.067 0.000 0.722 225 K HN -0.586 7.452 8.250 -0.168 0.111 0.446 226 F N -0.680 119.014 119.950 -0.426 0.000 2.126 226 F HA -0.292 nan 4.527 nan 0.000 0.299 226 F C 2.072 177.694 175.800 -0.298 0.000 1.096 226 F CA 1.818 59.384 58.000 -0.723 0.000 1.255 226 F CB -1.192 36.922 39.000 -1.475 0.000 0.997 226 F HN -0.775 7.373 8.300 -0.043 0.127 0.479 227 R N -3.898 116.674 120.500 0.120 0.000 2.328 227 R HA -0.235 nan 4.340 nan 0.000 0.207 227 R C 0.654 177.046 176.300 0.152 0.000 1.056 227 R CA 1.845 58.114 56.100 0.282 0.000 1.016 227 R CB -0.754 29.679 30.300 0.221 0.000 0.872 227 R HN -0.428 7.770 8.270 0.031 0.091 0.471 228 K N -3.155 117.287 120.400 0.070 0.000 2.404 228 K HA -0.049 nan 4.320 nan 0.000 0.194 228 K C -0.252 176.351 176.600 0.005 0.000 1.023 228 K CA -0.125 56.177 56.287 0.025 0.000 1.094 228 K CB 0.283 32.778 32.500 -0.008 0.000 0.841 228 K HN -0.605 7.472 8.250 0.040 0.198 0.523 229 L N -0.404 120.836 121.223 0.028 0.000 2.476 229 L HA 0.083 nan 4.340 nan 0.000 0.255 229 L C -0.567 176.280 176.870 -0.039 0.000 1.218 229 L CA 0.089 54.931 54.840 0.003 0.000 0.819 229 L CB 0.585 42.701 42.059 0.094 0.000 1.119 229 L HN -0.481 7.743 8.230 0.088 0.059 0.485 230 N N -1.102 117.569 118.700 -0.049 0.000 2.314 230 N HA 0.332 nan 4.740 nan 0.000 0.294 230 N C -0.298 175.198 175.510 -0.023 0.000 1.029 230 N CA -0.540 52.483 53.050 -0.045 0.000 0.845 230 N CB 2.882 41.370 38.487 0.001 0.000 1.321 230 N HN 0.128 8.489 8.380 -0.032 0.000 0.481 231 F N 1.351 121.309 119.950 0.013 0.000 2.163 231 F HA -0.241 nan 4.527 nan 0.000 0.297 231 F C 0.243 176.004 175.800 -0.065 0.000 1.094 231 F CA 2.724 60.704 58.000 -0.034 0.000 1.290 231 F CB 0.347 39.337 39.000 -0.017 0.000 1.017 231 F HN 0.955 9.181 8.300 0.056 0.107 0.483 232 N N -2.881 115.922 118.700 0.172 0.000 2.326 232 N HA -0.092 nan 4.740 nan 0.000 0.239 232 N C -0.068 175.457 175.510 0.026 0.000 1.301 232 N CA 0.281 53.373 53.050 0.070 0.000 0.909 232 N CB 1.055 39.579 38.487 0.062 0.000 1.156 232 N HN -0.881 7.619 8.380 0.200 0.000 0.462 233 G N -3.600 105.202 108.800 0.004 0.000 2.488 233 G HA2 0.202 nan 3.960 nan 0.000 0.318 233 G HA3 0.202 nan 3.960 nan 0.000 0.318 233 G C -2.146 172.752 174.900 -0.004 0.000 1.188 233 G CA -2.082 43.013 45.100 -0.008 0.000 0.944 233 G HN 0.074 8.733 8.290 0.003 -0.367 0.495 234 E N 0.389 120.584 120.200 -0.009 0.000 2.481 234 E HA -0.474 nan 4.350 nan 0.000 0.263 234 E C 0.774 177.370 176.600 -0.005 0.000 0.992 234 E CA 1.578 57.973 56.400 -0.007 0.000 0.938 234 E CB 0.308 30.002 29.700 -0.011 0.000 0.933 234 E HN 0.285 8.637 8.360 -0.013 0.000 0.453 235 G N 3.758 112.557 108.800 -0.002 0.000 2.162 235 G HA2 -0.322 nan 3.960 nan 0.000 0.260 235 G HA3 -0.322 nan 3.960 nan 0.000 0.260 235 G C -1.048 173.853 174.900 0.001 0.000 0.976 235 G CA 0.028 45.127 45.100 -0.001 0.000 0.655 235 G HN 0.395 8.684 8.290 -0.001 0.000 0.533 236 E N 0.564 120.766 120.200 0.004 0.000 2.235 236 E HA 0.300 nan 4.350 nan 0.000 0.265 236 E C -2.519 174.091 176.600 0.015 0.000 0.940 236 E CA -3.078 53.326 56.400 0.008 0.000 0.819 236 E CB 1.078 30.782 29.700 0.007 0.000 1.206 236 E HN -0.617 7.692 8.360 0.005 0.054 0.409 237 P HA -0.087 nan 4.420 nan 0.000 0.264 237 P C -1.386 175.937 177.300 0.039 0.000 1.183 237 P CA 0.174 63.290 63.100 0.026 0.000 0.763 237 P CB 0.536 32.251 31.700 0.026 0.000 0.807 238 E N 1.897 122.120 120.200 0.039 0.000 2.417 238 E HA -0.213 nan 4.350 nan 0.000 0.261 238 E C -0.691 175.954 176.600 0.075 0.000 1.000 238 E CA 0.880 57.309 56.400 0.049 0.000 0.919 238 E CB 0.340 30.063 29.700 0.038 0.000 0.955 238 E HN 0.005 8.385 8.360 0.033 0.000 0.455 239 E N 7.969 128.233 120.200 0.107 0.000 2.331 239 E HA 0.287 nan 4.350 nan 0.000 0.243 239 E C -1.664 175.045 176.600 0.181 0.000 0.925 239 E CA -2.037 54.473 56.400 0.183 0.000 0.760 239 E CB 1.397 31.245 29.700 0.246 0.000 1.254 239 E HN 0.689 9.498 8.360 0.097 -0.391 0.419 240 L N 4.627 125.913 121.223 0.105 0.000 2.578 240 L HA -0.135 nan 4.340 nan 0.000 0.279 240 L C -0.179 176.530 176.870 -0.268 0.000 1.227 240 L CA 0.393 55.228 54.840 -0.008 0.000 0.900 240 L CB 0.249 42.337 42.059 0.049 0.000 1.144 240 L HN 0.566 8.865 8.230 0.114 0.000 0.496 241 M N 6.262 125.521 119.600 -0.569 0.000 2.319 241 M HA 0.103 nan 4.480 nan 0.000 0.343 241 M C -2.179 173.852 176.300 -0.449 0.000 1.364 241 M CA 0.164 54.678 55.300 -1.310 0.000 1.292 241 M CB -0.658 31.442 32.600 -0.832 0.000 1.432 241 M HN 0.083 8.110 8.290 -0.278 0.097 0.448 242 V N -2.150 117.565 119.914 -0.332 0.000 3.087 242 V HA 0.527 nan 4.120 nan 0.000 0.306 242 V C -1.086 174.985 176.094 -0.039 0.000 1.187 242 V CA -1.690 60.562 62.300 -0.080 0.000 0.999 242 V CB 3.148 35.062 31.823 0.151 0.000 1.049 242 V HN -0.396 7.624 8.190 -0.283 0.000 0.431 243 D N 0.336 120.736 120.400 -0.001 0.000 2.746 243 D HA -0.292 nan 4.640 nan 0.000 0.236 243 D C -0.380 175.711 176.300 -0.348 0.000 1.129 243 D CA 1.381 55.407 54.000 0.044 0.000 0.691 243 D CB -1.480 39.340 40.800 0.033 0.000 1.077 243 D HN 0.366 8.745 8.370 0.015 0.000 0.432 244 N N -2.616 115.816 118.700 -0.446 0.000 2.802 244 N HA 0.123 nan 4.740 nan 0.000 0.288 244 N C -1.312 173.883 175.510 -0.526 0.000 1.268 244 N CA -1.419 50.989 53.050 -1.070 0.000 1.035 244 N CB -1.602 36.477 38.487 -0.680 0.000 1.353 244 N HN -0.212 7.929 8.380 -0.399 0.000 0.522 245 W N -4.894 116.267 121.300 -0.233 0.000 2.761 245 W HA 0.442 nan 4.660 nan 0.000 0.340 245 W C -1.734 174.931 176.519 0.242 0.000 1.072 245 W CA -2.537 54.853 57.345 0.075 0.000 1.215 245 W CB 2.089 31.595 29.460 0.078 0.000 1.420 245 W HN -0.417 7.278 8.180 -0.645 0.097 0.519 246 R N 2.165 122.959 120.500 0.491 0.000 2.486 246 R HA 0.406 nan 4.340 nan 0.000 0.286 246 R C -2.176 174.351 176.300 0.378 0.000 0.999 246 R CA -2.666 53.614 56.100 0.299 0.000 0.993 246 R CB 0.812 31.291 30.300 0.298 0.000 1.084 246 R HN -0.323 8.488 8.270 0.426 -0.285 0.487 247 P HA 0.101 nan 4.420 nan 0.000 0.274 247 P C -2.157 175.202 177.300 0.100 0.000 1.231 247 P CA -0.173 63.081 63.100 0.258 0.000 0.790 247 P CB 1.449 33.216 31.700 0.112 0.000 0.951 248 A N 2.500 125.353 122.820 0.056 0.000 2.520 248 A HA -0.028 nan 4.320 nan 0.000 0.235 248 A C -1.071 176.481 177.584 -0.052 0.000 1.065 248 A CA 0.739 52.748 52.037 -0.046 0.000 0.764 248 A CB 0.205 19.164 19.000 -0.068 0.000 1.002 248 A HN 0.271 8.479 8.150 0.097 0.000 0.502 249 Q N 1.435 121.185 119.800 -0.084 0.000 2.297 249 Q HA 0.387 nan 4.340 nan 0.000 0.268 249 Q C -2.360 173.593 176.000 -0.079 0.000 1.045 249 Q CA -3.070 52.695 55.803 -0.063 0.000 0.861 249 Q CB 0.185 28.900 28.738 -0.039 0.000 1.344 249 Q HN 0.116 8.203 8.270 -0.128 0.106 0.452 250 P HA 0.038 nan 4.420 nan 0.000 0.264 250 P C 0.505 177.762 177.300 -0.071 0.000 1.193 250 P CA -0.024 63.039 63.100 -0.061 0.000 0.763 250 P CB 0.766 32.440 31.700 -0.042 0.000 0.810 251 L N 5.499 126.666 121.223 -0.093 0.000 2.141 251 L HA -0.267 nan 4.340 nan 0.000 0.209 251 L C 0.776 177.613 176.870 -0.055 0.000 1.094 251 L CA 1.763 56.537 54.840 -0.110 0.000 0.763 251 L CB -0.240 41.737 42.059 -0.136 0.000 0.908 251 L HN 0.215 8.390 8.230 -0.092 0.000 0.437 252 K N -3.640 116.737 120.400 -0.039 0.000 1.939 252 K HA -0.505 nan 4.320 nan 0.000 0.165 252 K C 1.262 177.857 176.600 -0.009 0.000 1.508 252 K CA 1.802 58.078 56.287 -0.018 0.000 0.525 252 K CB -1.645 30.852 32.500 -0.005 0.000 0.615 252 K HN -0.208 7.993 8.250 -0.046 0.021 0.888 253 N N 3.431 122.135 118.700 0.006 0.000 3.111 253 N HA 0.016 nan 4.740 nan 0.000 0.302 253 N C -1.178 174.347 175.510 0.026 0.000 1.317 253 N CA 0.119 53.176 53.050 0.013 0.000 1.151 253 N CB -0.574 37.923 38.487 0.017 0.000 1.456 253 N HN 0.226 8.612 8.380 0.011 0.000 0.547 254 R N -0.804 119.707 120.500 0.019 0.000 2.795 254 R HA 0.177 nan 4.340 nan 0.000 0.275 254 R C -2.149 174.163 176.300 0.019 0.000 0.981 254 R CA -1.037 55.087 56.100 0.040 0.000 0.917 254 R CB 3.142 33.476 30.300 0.057 0.000 1.202 254 R HN -0.385 7.806 8.270 -0.000 0.079 0.469 255 Q N 1.392 121.221 119.800 0.049 0.000 2.372 255 Q HA 0.184 nan 4.340 nan 0.000 0.273 255 Q C -1.520 174.526 176.000 0.077 0.000 1.078 255 Q CA -1.413 54.410 55.803 0.035 0.000 0.806 255 Q CB 3.298 32.057 28.738 0.034 0.000 1.332 255 Q HN 0.231 8.550 8.270 0.083 0.000 0.435 256 I N 4.335 124.934 120.570 0.048 0.000 2.315 256 I HA 0.081 nan 4.170 nan 0.000 0.291 256 I C -1.327 174.867 176.117 0.129 0.000 1.006 256 I CA -0.629 60.737 61.300 0.109 0.000 1.265 256 I CB 0.905 38.904 38.000 -0.002 0.000 1.387 256 I HN 0.354 8.567 8.210 0.004 0.000 0.475 257 K N 6.815 127.328 120.400 0.188 0.000 2.235 257 K HA 0.451 nan 4.320 nan 0.000 0.266 257 K C -1.511 175.193 176.600 0.174 0.000 0.980 257 K CA -1.679 54.690 56.287 0.137 0.000 0.849 257 K CB 1.668 34.225 32.500 0.095 0.000 1.098 257 K HN 0.103 8.500 8.250 0.246 0.000 0.445 258 A N 3.636 126.500 122.820 0.073 0.000 2.304 258 A HA 0.549 nan 4.320 nan 0.000 0.301 258 A C -0.133 177.323 177.584 -0.213 0.000 1.132 258 A CA -1.616 50.305 52.037 -0.194 0.000 0.819 258 A CB 1.413 20.035 19.000 -0.631 0.000 1.094 258 A HN 0.447 8.509 8.150 0.053 0.120 0.492 259 S N -0.032 115.426 115.700 -0.405 0.000 2.614 259 S HA 0.105 nan 4.470 nan 0.000 0.230 259 S C -0.878 173.734 174.600 0.020 0.000 0.952 259 S CA 0.472 58.529 58.200 -0.238 0.000 0.949 259 S CB 0.603 63.297 63.200 -0.844 0.000 0.786 259 S HN -0.006 7.987 8.310 -0.528 0.000 0.478 260 F N -3.981 115.864 119.950 -0.176 0.000 2.662 260 F HA 0.268 nan 4.527 nan 0.000 0.312 260 F C -2.892 172.505 175.800 -0.671 0.000 1.113 260 F CA -1.435 56.293 58.000 -0.453 0.000 0.951 260 F CB 1.631 40.416 39.000 -0.358 0.000 1.344 260 F HN -0.854 6.918 8.300 -0.717 0.098 0.462 261 K N 0.000 120.053 120.400 -0.578 0.000 2.780 261 K HA 0.000 nan 4.320 nan 0.000 0.191 261 K CA 0.000 56.013 56.287 -0.458 0.000 0.838 261 K CB 0.000 32.175 32.500 -0.542 0.000 1.064 261 K HN 0.000 8.013 8.250 -0.394 0.000 0.543