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 1i9n_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDVG 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 0.000 175.366 175.328 0.063 0.000 0.993 3 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 3 H CB 0.000 29.732 29.762 -0.049 0.000 1.292 4 H N 2.220 121.461 119.070 0.285 0.000 2.764 4 H HA 0.008 4.534 4.556 -0.049 0.000 0.341 4 H C 0.021 175.391 175.328 0.069 0.000 1.072 4 H CA 0.200 56.335 56.048 0.145 0.000 1.444 4 H CB -0.035 29.756 29.762 0.047 0.000 1.458 4 H HN 0.385 nan 8.280 nan 0.000 0.572 5 W N 2.565 123.969 121.300 0.173 0.000 2.131 5 W HA 0.371 5.025 4.660 -0.009 0.000 0.357 5 W C -0.093 176.448 176.519 0.037 0.000 1.312 5 W CA -0.063 57.307 57.345 0.042 0.000 1.334 5 W CB -0.417 28.844 29.460 -0.331 0.000 1.238 5 W HN 0.644 nan 8.180 nan 0.000 0.626 6 G N 0.173 109.132 108.800 0.265 0.000 2.500 6 G HA2 0.410 4.342 3.960 -0.047 0.000 0.299 6 G HA3 0.410 4.342 3.960 -0.047 0.000 0.299 6 G C -1.951 172.910 174.900 -0.065 0.000 1.242 6 G CA -0.810 44.255 45.100 -0.059 0.000 0.859 6 G HN 0.456 nan 8.290 nan 0.000 0.481 7 Y N 0.696 121.019 120.300 0.039 0.000 2.682 7 Y HA 0.470 4.984 4.550 -0.060 0.000 0.251 7 Y C 1.503 177.346 175.900 -0.095 0.000 1.172 7 Y CA -0.179 57.929 58.100 0.012 0.000 1.186 7 Y CB 0.991 39.474 38.460 0.038 0.000 1.216 7 Y HN 0.667 nan 8.280 nan 0.000 0.540 8 G N 0.084 108.875 108.800 -0.015 0.000 2.580 8 G HA2 0.149 4.081 3.960 -0.047 0.000 0.278 8 G HA3 0.149 4.081 3.960 -0.047 0.000 0.278 8 G C 0.860 175.751 174.900 -0.016 0.000 1.212 8 G CA -0.357 44.730 45.100 -0.021 0.000 0.939 8 G HN 0.114 nan 8.290 nan 0.000 0.513 9 K N -0.763 119.625 120.400 -0.019 0.000 2.103 9 K HA -0.123 4.169 4.320 -0.047 0.000 0.207 9 K C 1.866 178.316 176.600 -0.251 0.000 1.048 9 K CA 1.816 58.030 56.287 -0.121 0.000 0.930 9 K CB -0.346 32.060 32.500 -0.157 0.000 0.716 9 K HN 0.647 nan 8.250 nan 0.000 0.444 10 H N -1.133 117.886 119.070 -0.085 0.000 2.592 10 H HA 0.180 4.706 4.556 -0.049 0.000 0.265 10 H C 0.108 175.100 175.328 -0.560 0.000 0.955 10 H CA 0.894 56.784 56.048 -0.263 0.000 1.175 10 H CB 0.268 29.940 29.762 -0.150 0.000 1.433 10 H HN 0.377 nan 8.280 nan 0.000 0.537 11 N N -0.391 118.204 118.700 -0.176 0.000 2.307 11 N HA 0.121 4.832 4.740 -0.047 0.000 0.248 11 N C 0.552 176.187 175.510 0.209 0.000 1.322 11 N CA 0.157 53.187 53.050 -0.032 0.000 0.861 11 N CB -0.011 38.520 38.487 0.072 0.000 1.303 11 N HN 0.157 nan 8.380 nan 0.000 0.498 12 G N 1.416 110.286 108.800 0.116 0.000 2.553 12 G HA2 0.300 4.231 3.960 -0.047 0.000 0.278 12 G HA3 0.300 4.231 3.960 -0.047 0.000 0.278 12 G C -1.257 173.376 174.900 -0.444 0.000 1.349 12 G CA -1.048 44.042 45.100 -0.017 0.000 1.037 12 G HN -0.075 nan 8.290 nan 0.000 0.508 13 P HA -0.210 nan 4.420 nan 0.000 0.218 13 P C 1.522 178.433 177.300 -0.648 0.000 1.154 13 P CA 1.864 64.029 63.100 -1.558 0.000 0.872 13 P CB 0.038 31.159 31.700 -0.965 0.000 0.790 14 E N -0.795 119.215 120.200 -0.316 0.000 2.338 14 E HA -0.197 4.125 4.350 -0.047 0.000 0.197 14 E C 1.667 178.249 176.600 -0.029 0.000 1.007 14 E CA 1.194 57.500 56.400 -0.157 0.000 0.849 14 E CB -1.177 28.409 29.700 -0.190 0.000 0.774 14 E HN 0.494 nan 8.360 nan 0.000 0.506 15 H N -1.309 117.800 119.070 0.065 0.000 2.582 15 H HA 0.039 4.568 4.556 -0.045 0.000 0.269 15 H C 1.210 176.698 175.328 0.268 0.000 0.962 15 H CA 0.272 56.421 56.048 0.168 0.000 1.230 15 H CB -0.018 29.836 29.762 0.153 0.000 1.445 15 H HN 0.167 nan 8.280 nan 0.000 0.528 16 W N 2.044 123.474 121.300 0.217 0.000 2.292 16 W HA -0.220 4.412 4.660 -0.047 0.000 0.304 16 W C 2.513 179.151 176.519 0.198 0.000 1.228 16 W CA 1.675 59.144 57.345 0.208 0.000 1.241 16 W CB -1.352 28.169 29.460 0.102 0.000 1.142 16 W HN 0.599 nan 8.180 nan 0.000 0.520 17 H N -1.058 118.204 119.070 0.320 0.000 2.456 17 H HA -0.028 4.500 4.556 -0.047 0.000 0.296 17 H C 1.890 177.285 175.328 0.112 0.000 1.079 17 H CA 1.883 58.044 56.048 0.188 0.000 1.322 17 H CB -0.660 29.166 29.762 0.106 0.000 1.388 17 H HN 0.050 nan 8.280 nan 0.000 0.538 18 K N 0.091 120.147 120.400 -0.573 0.000 2.097 18 K HA -0.119 4.172 4.320 -0.047 0.000 0.206 18 K C 1.119 177.580 176.600 -0.231 0.000 1.049 18 K CA 1.599 57.647 56.287 -0.398 0.000 0.933 18 K CB 0.122 32.435 32.500 -0.312 0.000 0.717 18 K HN 0.481 nan 8.250 nan 0.000 0.442 19 D N -0.925 119.319 120.400 -0.260 0.000 2.388 19 D HA 0.042 4.654 4.640 -0.047 0.000 0.208 19 D C -0.316 175.459 176.300 -0.876 0.000 1.035 19 D CA 0.562 54.228 54.000 -0.556 0.000 0.875 19 D CB 0.492 40.880 40.800 -0.686 0.000 0.984 19 D HN 0.025 nan 8.370 nan 0.000 0.508 20 F N 0.394 120.328 119.950 -0.027 0.000 2.564 20 F HA 0.321 4.818 4.527 -0.049 0.000 0.368 20 F C -1.838 173.981 175.800 0.031 0.000 1.127 20 F CA -2.120 55.863 58.000 -0.029 0.000 1.170 20 F CB 1.825 40.768 39.000 -0.095 0.000 1.397 20 F HN -0.260 nan 8.300 nan 0.000 0.493 21 P HA -0.192 nan 4.420 nan 0.000 0.218 21 P C 2.024 179.401 177.300 0.129 0.000 1.146 21 P CA 1.302 64.468 63.100 0.109 0.000 0.813 21 P CB 0.359 32.091 31.700 0.053 0.000 0.778 22 I N -1.130 119.519 120.570 0.131 0.000 2.850 22 I HA -0.234 3.908 4.170 -0.047 0.000 0.266 22 I C 1.843 178.034 176.117 0.123 0.000 1.257 22 I CA 0.569 61.934 61.300 0.109 0.000 1.465 22 I CB -0.205 37.849 38.000 0.091 0.000 1.091 22 I HN -0.086 nan 8.210 nan 0.000 0.467 23 A N 0.405 123.329 122.820 0.173 0.000 1.986 23 A HA -0.225 4.066 4.320 -0.047 0.000 0.220 23 A C 1.978 179.635 177.584 0.123 0.000 1.171 23 A CA 1.486 53.634 52.037 0.185 0.000 0.640 23 A CB -0.333 18.841 19.000 0.290 0.000 0.811 23 A HN 0.438 nan 8.150 nan 0.000 0.451 24 K N 0.141 120.601 120.400 0.100 0.000 2.577 24 K HA 0.236 4.528 4.320 -0.047 0.000 0.210 24 K C 0.898 177.527 176.600 0.048 0.000 1.048 24 K CA 0.037 56.353 56.287 0.049 0.000 1.188 24 K CB 0.314 32.826 32.500 0.020 0.000 0.910 24 K HN 0.415 nan 8.250 nan 0.000 0.483 25 G N 0.871 109.709 108.800 0.064 0.000 2.631 25 G HA2 -0.057 3.875 3.960 -0.047 0.000 0.271 25 G HA3 -0.057 3.875 3.960 -0.047 0.000 0.271 25 G C 0.598 175.531 174.900 0.055 0.000 1.302 25 G CA -0.337 44.799 45.100 0.060 0.000 1.002 25 G HN 0.088 nan 8.290 nan 0.000 0.519 26 E N -0.308 119.926 120.200 0.057 0.000 2.122 26 E HA -0.043 4.278 4.350 -0.047 0.000 0.190 26 E C 1.640 178.287 176.600 0.078 0.000 0.977 26 E CA 0.613 57.047 56.400 0.057 0.000 0.820 26 E CB 0.112 29.843 29.700 0.052 0.000 0.770 26 E HN 0.652 nan 8.360 nan 0.000 0.462 27 R N 1.069 121.629 120.500 0.099 0.000 3.026 27 R HA 0.296 4.607 4.340 -0.047 0.000 0.317 27 R C 0.016 176.421 176.300 0.174 0.000 1.278 27 R CA -0.382 55.806 56.100 0.146 0.000 1.407 27 R CB 0.420 30.811 30.300 0.152 0.000 1.368 27 R HN -0.202 nan 8.270 nan 0.000 0.612 28 Q N 0.892 120.778 119.800 0.143 0.000 2.312 28 Q HA 0.383 4.694 4.340 -0.047 0.000 0.236 28 Q C -0.417 175.681 176.000 0.163 0.000 0.965 28 Q CA -0.084 55.804 55.803 0.142 0.000 0.894 28 Q CB 2.062 30.858 28.738 0.097 0.000 1.225 28 Q HN 0.385 nan 8.270 nan 0.000 0.478 29 S N 1.614 117.408 115.700 0.156 0.000 2.599 29 S HA 0.659 5.101 4.470 -0.047 0.000 0.287 29 S C -2.446 172.136 174.600 -0.031 0.000 1.105 29 S CA -1.110 57.126 58.200 0.061 0.000 0.899 29 S CB 2.256 65.530 63.200 0.124 0.000 1.100 29 S HN 0.453 nan 8.310 nan 0.000 0.482 30 P HA 0.510 nan 4.420 nan 0.000 0.279 30 P C -0.951 176.152 177.300 -0.328 0.000 1.276 30 P CA -0.450 62.312 63.100 -0.564 0.000 0.801 30 P CB 0.770 31.956 31.700 -0.856 0.000 1.127 31 V N -3.564 116.139 119.914 -0.352 0.000 3.102 31 V HA 0.582 4.673 4.120 -0.047 0.000 0.312 31 V C -0.792 175.200 176.094 -0.171 0.000 1.135 31 V CA -1.072 61.077 62.300 -0.252 0.000 1.022 31 V CB 1.554 33.132 31.823 -0.409 0.000 1.056 31 V HN 0.429 nan 8.190 nan 0.000 0.436 32 D N 1.537 121.837 120.400 -0.166 0.000 2.264 32 D HA 0.371 4.983 4.640 -0.047 0.000 0.250 32 D C -0.319 175.857 176.300 -0.207 0.000 1.113 32 D CA -0.412 53.503 54.000 -0.143 0.000 0.871 32 D CB 0.977 41.704 40.800 -0.121 0.000 1.167 32 D HN 0.554 nan 8.370 nan 0.000 0.447 33 I N 3.739 124.161 120.570 -0.247 0.000 2.281 33 I HA 0.125 4.267 4.170 -0.047 0.000 0.293 33 I C 0.027 175.929 176.117 -0.358 0.000 1.085 33 I CA -0.398 60.652 61.300 -0.418 0.000 1.257 33 I CB 0.336 37.891 38.000 -0.741 0.000 1.430 33 I HN 0.480 nan 8.210 nan 0.000 0.489 34 D N 4.521 124.764 120.400 -0.260 0.000 2.411 34 D HA 0.109 4.720 4.640 -0.047 0.000 0.225 34 D C 1.626 177.826 176.300 -0.166 0.000 1.156 34 D CA -0.182 53.716 54.000 -0.170 0.000 0.874 34 D CB 1.042 41.787 40.800 -0.092 0.000 1.034 34 D HN 0.655 nan 8.370 nan 0.000 0.502 35 T N 1.318 115.754 114.554 -0.197 0.000 2.721 35 T HA -0.288 4.034 4.350 -0.047 0.000 0.268 35 T C 1.486 176.104 174.700 -0.137 0.000 1.038 35 T CA 1.132 63.157 62.100 -0.125 0.000 1.145 35 T CB -0.336 68.434 68.868 -0.163 0.000 0.858 35 T HN 0.505 nan 8.240 nan 0.000 0.459 36 H N 0.632 119.729 119.070 0.046 0.000 2.555 36 H HA 0.204 4.732 4.556 -0.047 0.000 0.269 36 H C 1.591 176.932 175.328 0.022 0.000 0.988 36 H CA 1.159 57.228 56.048 0.036 0.000 1.178 36 H CB -0.053 29.723 29.762 0.022 0.000 1.373 36 H HN 0.481 nan 8.280 nan 0.000 0.588 37 T N -0.642 113.962 114.554 0.082 0.000 2.959 37 T HA 0.284 4.606 4.350 -0.047 0.000 0.254 37 T C 1.045 175.765 174.700 0.033 0.000 1.003 37 T CA 0.115 62.244 62.100 0.049 0.000 0.950 37 T CB 0.430 69.311 68.868 0.021 0.000 1.090 37 T HN 0.312 nan 8.240 nan 0.000 0.503 38 A N 2.160 124.998 122.820 0.030 0.000 2.488 38 A HA 0.459 4.750 4.320 -0.047 0.000 0.249 38 A C 0.257 177.878 177.584 0.060 0.000 1.083 38 A CA -0.111 51.958 52.037 0.052 0.000 0.768 38 A CB 0.068 19.134 19.000 0.111 0.000 1.017 38 A HN 0.229 nan 8.150 nan 0.000 0.496 39 K N 2.367 122.797 120.400 0.050 0.000 2.312 39 K HA 0.226 4.517 4.320 -0.047 0.000 0.287 39 K C -0.759 175.853 176.600 0.020 0.000 1.062 39 K CA -0.181 56.129 56.287 0.039 0.000 0.934 39 K CB 0.134 32.647 32.500 0.021 0.000 1.027 39 K HN 0.560 nan 8.250 nan 0.000 0.478 40 Y N 4.378 124.627 120.300 -0.084 0.000 2.637 40 Y HA 0.137 4.659 4.550 -0.048 0.000 0.350 40 Y C -0.579 175.268 175.900 -0.089 0.000 1.069 40 Y CA -0.367 57.650 58.100 -0.139 0.000 1.397 40 Y CB 0.281 38.663 38.460 -0.130 0.000 1.163 40 Y HN 0.644 nan 8.280 nan 0.000 0.527 41 D N 9.736 129.798 120.400 -0.562 0.000 2.467 41 D HA 0.186 4.797 4.640 -0.047 0.000 0.220 41 D C -1.842 174.033 176.300 -0.707 0.000 1.103 41 D CA -2.142 51.571 54.000 -0.478 0.000 0.886 41 D CB 1.539 42.204 40.800 -0.224 0.000 1.025 41 D HN 0.392 nan 8.370 nan 0.000 0.514 42 P HA -0.145 nan 4.420 nan 0.000 0.222 42 P C 1.134 178.280 177.300 -0.257 0.000 1.147 42 P CA 0.688 63.432 63.100 -0.593 0.000 0.790 42 P CB 0.215 31.728 31.700 -0.312 0.000 0.780 43 S N -0.699 114.882 115.700 -0.199 0.000 2.481 43 S HA -0.018 4.424 4.470 -0.047 0.000 0.231 43 S C 1.164 175.721 174.600 -0.072 0.000 0.996 43 S CA -0.059 58.080 58.200 -0.101 0.000 0.942 43 S CB -1.279 61.878 63.200 -0.071 0.000 0.768 43 S HN 0.079 nan 8.310 nan 0.000 0.520 44 L N 2.506 123.670 121.223 -0.098 0.000 2.584 44 L HA 0.106 4.418 4.340 -0.047 0.000 0.272 44 L C 0.571 177.452 176.870 0.019 0.000 1.195 44 L CA 0.176 55.007 54.840 -0.016 0.000 0.920 44 L CB 0.267 42.305 42.059 -0.034 0.000 1.173 44 L HN 0.265 nan 8.230 nan 0.000 0.489 45 K N 5.331 125.765 120.400 0.057 0.000 2.138 45 K HA 0.322 4.613 4.320 -0.047 0.000 0.251 45 K C -2.141 174.526 176.600 0.113 0.000 1.015 45 K CA -1.450 54.869 56.287 0.054 0.000 0.917 45 K CB 0.262 32.777 32.500 0.026 0.000 1.021 45 K HN 0.384 nan 8.250 nan 0.000 0.485 46 P HA 0.057 nan 4.420 nan 0.000 0.274 46 P C -0.467 176.863 177.300 0.050 0.000 1.237 46 P CA -0.115 63.046 63.100 0.101 0.000 0.793 46 P CB 0.625 32.350 31.700 0.043 0.000 0.977 47 L N 1.059 122.299 121.223 0.030 0.000 2.436 47 L HA 0.224 4.535 4.340 -0.047 0.000 0.265 47 L C 0.988 177.789 176.870 -0.116 0.000 1.168 47 L CA 0.111 54.879 54.840 -0.119 0.000 0.815 47 L CB 0.844 42.781 42.059 -0.204 0.000 1.109 47 L HN 0.441 nan 8.230 nan 0.000 0.462 48 S N 2.163 117.769 115.700 -0.156 0.000 2.718 48 S HA 0.459 4.900 4.470 -0.047 0.000 0.294 48 S C -0.899 173.575 174.600 -0.210 0.000 1.157 48 S CA -0.657 57.456 58.200 -0.146 0.000 1.121 48 S CB 0.743 63.880 63.200 -0.104 0.000 1.015 48 S HN 0.255 nan 8.310 nan 0.000 0.479 49 V N 4.777 124.530 119.914 -0.269 0.000 2.350 49 V HA 0.494 4.586 4.120 -0.047 0.000 0.276 49 V C -0.065 175.795 176.094 -0.390 0.000 1.028 49 V CA -0.580 61.447 62.300 -0.456 0.000 0.860 49 V CB 1.353 32.817 31.823 -0.597 0.000 0.990 49 V HN 0.857 nan 8.190 nan 0.000 0.453 50 S N 5.136 120.666 115.700 -0.284 0.000 2.516 50 S HA 0.472 4.913 4.470 -0.047 0.000 0.268 50 S C -0.350 174.329 174.600 0.133 0.000 1.251 50 S CA -0.411 57.739 58.200 -0.083 0.000 1.153 50 S CB 0.251 63.437 63.200 -0.024 0.000 1.009 50 S HN 0.652 nan 8.310 nan 0.000 0.479 51 Y N 1.654 121.947 120.300 -0.012 0.000 2.531 51 Y HA 0.125 4.648 4.550 -0.045 0.000 0.249 51 Y C 1.804 177.714 175.900 0.016 0.000 1.168 51 Y CA -1.401 56.699 58.100 -0.001 0.000 1.226 51 Y CB -0.215 38.240 38.460 -0.008 0.000 1.177 51 Y HN 0.594 nan 8.280 nan 0.000 0.527 52 D N -0.650 119.839 120.400 0.148 0.000 2.264 52 D HA -0.151 4.460 4.640 -0.047 0.000 0.208 52 D C 0.762 177.111 176.300 0.081 0.000 0.966 52 D CA 1.060 55.113 54.000 0.090 0.000 0.864 52 D CB 0.151 40.981 40.800 0.050 0.000 0.933 52 D HN 0.217 nan 8.370 nan 0.000 0.499 53 Q N 0.248 120.103 119.800 0.092 0.000 2.189 53 Q HA 0.378 4.690 4.340 -0.047 0.000 0.221 53 Q C -0.065 175.998 176.000 0.106 0.000 0.848 53 Q CA -0.313 55.538 55.803 0.080 0.000 1.007 53 Q CB 0.965 29.740 28.738 0.062 0.000 1.116 53 Q HN 0.336 nan 8.270 nan 0.000 0.481 54 A N 1.011 123.911 122.820 0.133 0.000 2.520 54 A HA 0.261 4.552 4.320 -0.047 0.000 0.245 54 A C 0.095 177.830 177.584 0.253 0.000 1.072 54 A CA 0.490 52.646 52.037 0.199 0.000 0.761 54 A CB 0.190 19.299 19.000 0.183 0.000 1.004 54 A HN 0.080 nan 8.150 nan 0.000 0.499 55 T N 2.890 117.628 114.554 0.307 0.000 2.963 55 T HA 0.407 4.728 4.350 -0.047 0.000 0.343 55 T C 0.305 175.046 174.700 0.070 0.000 1.146 55 T CA -0.090 62.114 62.100 0.173 0.000 1.016 55 T CB 0.251 69.188 68.868 0.114 0.000 1.046 55 T HN 0.891 nan 8.240 nan 0.000 0.496 56 S N 3.265 118.873 115.700 -0.155 0.000 2.565 56 S HA 0.485 4.927 4.470 -0.047 0.000 0.276 56 S C 0.839 175.296 174.600 -0.238 0.000 1.326 56 S CA -0.776 57.068 58.200 -0.594 0.000 1.045 56 S CB 0.817 63.731 63.200 -0.477 0.000 0.918 56 S HN 0.588 nan 8.310 nan 0.000 0.505 57 L N 0.771 121.866 121.223 -0.214 0.000 2.663 57 L HA 0.493 4.804 4.340 -0.047 0.000 0.218 57 L C 1.162 178.016 176.870 -0.027 0.000 1.043 57 L CA -0.068 54.724 54.840 -0.079 0.000 0.876 57 L CB 0.154 42.185 42.059 -0.046 0.000 1.263 57 L HN 0.674 nan 8.230 nan 0.000 0.486 58 R N -0.004 120.472 120.500 -0.039 0.000 2.734 58 R HA 0.610 4.921 4.340 -0.047 0.000 0.271 58 R C -2.042 174.224 176.300 -0.057 0.000 1.021 58 R CA -0.595 55.503 56.100 -0.004 0.000 0.893 58 R CB 3.016 33.304 30.300 -0.019 0.000 1.244 58 R HN -0.007 nan 8.270 nan 0.000 0.464 59 I N 4.342 124.865 120.570 -0.079 0.000 2.582 59 I HA 0.531 4.673 4.170 -0.047 0.000 0.292 59 I C -1.684 174.368 176.117 -0.110 0.000 1.066 59 I CA -0.892 60.297 61.300 -0.185 0.000 1.053 59 I CB 1.683 39.411 38.000 -0.452 0.000 1.241 59 I HN 0.656 nan 8.210 nan 0.000 0.421 60 L N 4.763 125.950 121.223 -0.060 0.000 2.465 60 L HA 0.670 4.981 4.340 -0.047 0.000 0.257 60 L C -1.755 175.133 176.870 0.030 0.000 0.988 60 L CA -0.808 54.016 54.840 -0.026 0.000 0.827 60 L CB 1.946 43.997 42.059 -0.014 0.000 1.397 60 L HN 0.551 nan 8.230 nan 0.000 0.410 61 N N 1.893 120.600 118.700 0.012 0.000 2.437 61 N HA 0.273 4.985 4.740 -0.047 0.000 0.259 61 N C -0.548 174.971 175.510 0.014 0.000 0.983 61 N CA -0.453 52.623 53.050 0.044 0.000 0.937 61 N CB 1.012 39.499 38.487 0.000 0.000 1.122 61 N HN 0.872 nan 8.380 nan 0.000 0.499 62 N N 2.908 121.622 118.700 0.024 0.000 2.238 62 N HA 0.196 4.908 4.740 -0.047 0.000 0.222 62 N C 0.439 175.857 175.510 -0.152 0.000 1.133 62 N CA 0.086 53.126 53.050 -0.015 0.000 0.854 62 N CB -0.165 38.350 38.487 0.048 0.000 1.041 62 N HN 0.661 nan 8.380 nan 0.000 0.510 63 G N 0.324 109.027 108.800 -0.161 0.000 2.731 63 G HA2 -0.175 3.757 3.960 -0.047 0.000 0.686 63 G HA3 -0.175 3.757 3.960 -0.047 0.000 0.686 63 G C -0.170 174.501 174.900 -0.382 0.000 1.395 63 G CA 0.270 45.173 45.100 -0.329 0.000 0.870 63 G HN 0.681 nan 8.290 nan 0.000 0.591 64 H N -1.406 117.866 119.070 0.337 0.000 4.823 64 H HA -0.042 4.516 4.556 0.004 0.000 0.064 64 H C 1.166 176.591 175.328 0.162 0.000 0.599 64 H CA 2.996 59.270 56.048 0.377 0.000 0.956 64 H CB -1.588 28.291 29.762 0.195 0.000 0.432 64 H HN 2.430 nan 8.280 nan 0.000 0.798 65 A N 0.382 123.297 122.820 0.159 0.000 2.483 65 A HA 0.579 4.871 4.320 -0.047 0.000 0.306 65 A C -1.732 175.949 177.584 0.162 0.000 1.137 65 A CA -0.350 51.718 52.037 0.051 0.000 0.626 65 A CB 0.571 19.512 19.000 -0.098 0.000 1.352 65 A HN 0.632 nan 8.150 nan 0.000 0.508 66 F N 0.206 120.220 119.950 0.107 0.000 2.507 66 F HA 0.754 5.241 4.527 -0.067 0.000 0.325 66 F C -0.597 175.219 175.800 0.026 0.000 1.116 66 F CA -0.793 57.215 58.000 0.014 0.000 0.930 66 F CB 1.221 40.173 39.000 -0.078 0.000 1.146 66 F HN 0.483 nan 8.300 nan 0.000 0.447 67 N N 2.561 121.331 118.700 0.115 0.000 2.372 67 N HA 0.569 5.281 4.740 -0.047 0.000 0.291 67 N C -1.585 173.870 175.510 -0.093 0.000 1.024 67 N CA -1.063 51.994 53.050 0.011 0.000 0.873 67 N CB 2.712 41.209 38.487 0.018 0.000 1.206 67 N HN 0.436 nan 8.380 nan 0.000 0.486 68 V N 2.176 121.903 119.914 -0.311 0.000 2.370 68 V HA 0.175 4.266 4.120 -0.047 0.000 0.279 68 V C -0.063 175.833 176.094 -0.329 0.000 1.029 68 V CA -0.435 61.580 62.300 -0.476 0.000 0.870 68 V CB 0.935 32.191 31.823 -0.944 0.000 0.984 68 V HN 0.666 nan 8.190 nan 0.000 0.451 69 E N 4.212 124.281 120.200 -0.218 0.000 2.231 69 E HA 0.575 4.896 4.350 -0.047 0.000 0.277 69 E C -1.387 175.098 176.600 -0.191 0.000 0.999 69 E CA -0.376 55.981 56.400 -0.072 0.000 0.827 69 E CB 1.760 31.446 29.700 -0.024 0.000 1.101 69 E HN 0.476 nan 8.360 nan 0.000 0.393 70 F N 0.844 120.804 119.950 0.018 0.000 2.522 70 F HA 0.158 4.657 4.527 -0.048 0.000 0.324 70 F C 0.296 176.134 175.800 0.062 0.000 1.077 70 F CA -1.095 56.932 58.000 0.045 0.000 0.944 70 F CB 1.337 40.357 39.000 0.034 0.000 1.175 70 F HN 0.312 nan 8.300 nan 0.000 0.468 71 D N 1.930 122.460 120.400 0.216 0.000 2.339 71 D HA 0.068 4.680 4.640 -0.047 0.000 0.256 71 D C -0.199 176.217 176.300 0.194 0.000 1.214 71 D CA -0.106 53.992 54.000 0.163 0.000 0.877 71 D CB 0.490 41.358 40.800 0.113 0.000 1.111 71 D HN 0.535 nan 8.370 nan 0.000 0.478 72 D N 1.152 121.676 120.400 0.208 0.000 2.772 72 D HA -0.012 4.600 4.640 -0.047 0.000 0.272 72 D C 0.625 177.056 176.300 0.218 0.000 1.314 72 D CA -0.348 53.782 54.000 0.218 0.000 0.835 72 D CB -0.304 40.713 40.800 0.361 0.000 1.080 72 D HN 0.177 nan 8.370 nan 0.000 0.482 73 S N -1.208 114.585 115.700 0.156 0.000 2.528 73 S HA 0.078 4.519 4.470 -0.047 0.000 0.219 73 S C 0.764 175.420 174.600 0.093 0.000 0.985 73 S CA 0.048 58.329 58.200 0.135 0.000 0.914 73 S CB 0.114 63.374 63.200 0.100 0.000 0.776 73 S HN 0.301 nan 8.310 nan 0.000 0.526 74 Q N -0.021 119.819 119.800 0.067 0.000 2.565 74 Q HA 0.330 4.641 4.340 -0.047 0.000 0.294 74 Q C -1.903 174.101 176.000 0.005 0.000 1.005 74 Q CA -0.926 54.895 55.803 0.030 0.000 0.771 74 Q CB 1.151 29.909 28.738 0.034 0.000 1.486 74 Q HN 0.047 nan 8.270 nan 0.000 0.422 75 D N 1.673 122.062 120.400 -0.018 0.000 2.545 75 D HA 0.076 4.687 4.640 -0.047 0.000 0.227 75 D C 0.182 176.487 176.300 0.008 0.000 1.150 75 D CA 0.451 54.433 54.000 -0.031 0.000 1.046 75 D CB 0.394 41.165 40.800 -0.049 0.000 1.098 75 D HN 0.286 nan 8.370 nan 0.000 0.502 76 K N 0.312 120.730 120.400 0.031 0.000 2.202 76 K HA 0.212 4.503 4.320 -0.047 0.000 0.201 76 K C 0.646 177.295 176.600 0.082 0.000 1.051 76 K CA 0.390 56.714 56.287 0.060 0.000 0.977 76 K CB 0.661 33.211 32.500 0.085 0.000 0.792 76 K HN 0.167 nan 8.250 nan 0.000 0.469 77 A N 1.603 124.467 122.820 0.073 0.000 2.411 77 A HA 0.504 4.796 4.320 -0.047 0.000 0.285 77 A C -0.618 177.077 177.584 0.186 0.000 1.129 77 A CA -0.729 51.395 52.037 0.144 0.000 0.736 77 A CB 0.853 19.781 19.000 -0.120 0.000 1.186 77 A HN 0.002 nan 8.150 nan 0.000 0.445 78 V N 0.182 120.236 119.914 0.234 0.000 3.074 78 V HA 0.928 5.020 4.120 -0.047 0.000 0.314 78 V C -1.064 175.088 176.094 0.097 0.000 1.117 78 V CA -1.060 61.335 62.300 0.158 0.000 1.014 78 V CB 1.791 33.632 31.823 0.030 0.000 1.057 78 V HN 0.963 nan 8.190 nan 0.000 0.438 79 L N 1.952 123.179 121.223 0.006 0.000 2.385 79 L HA 0.823 5.134 4.340 -0.047 0.000 0.273 79 L C -0.378 176.423 176.870 -0.115 0.000 0.990 79 L CA -0.062 54.663 54.840 -0.193 0.000 0.821 79 L CB 1.444 43.178 42.059 -0.542 0.000 1.279 79 L HN 0.971 nan 8.230 nan 0.000 0.412 80 K N 2.608 122.924 120.400 -0.140 0.000 2.430 80 K HA 0.877 5.169 4.320 -0.047 0.000 0.268 80 K C -0.350 176.176 176.600 -0.124 0.000 1.043 80 K CA -0.635 55.602 56.287 -0.084 0.000 0.899 80 K CB 1.757 34.221 32.500 -0.060 0.000 1.472 80 K HN 0.893 nan 8.250 nan 0.000 0.451 81 G N -0.049 108.701 108.800 -0.084 0.000 2.645 81 G HA2 0.079 4.010 3.960 -0.047 0.000 0.239 81 G HA3 0.079 4.010 3.960 -0.047 0.000 0.239 81 G C 0.489 175.322 174.900 -0.112 0.000 1.331 81 G CA 0.047 45.099 45.100 -0.079 0.000 0.890 81 G HN 1.318 nan 8.290 nan 0.000 0.572 82 G N -0.873 107.890 108.800 -0.062 0.000 2.583 82 G HA2 -0.065 3.866 3.960 -0.047 0.000 0.292 82 G HA3 -0.065 3.866 3.960 -0.047 0.000 0.292 82 G C -0.375 174.531 174.900 0.010 0.000 1.203 82 G CA 1.661 46.741 45.100 -0.033 0.000 0.987 82 G HN 1.602 nan 8.290 nan 0.000 0.554 83 P HA 0.271 nan 4.420 nan 0.000 0.255 83 P C 0.608 177.877 177.300 -0.051 0.000 1.248 83 P CA 0.233 63.331 63.100 -0.003 0.000 0.807 83 P CB 0.005 31.719 31.700 0.024 0.000 1.150 84 L N 0.371 121.535 121.223 -0.099 0.000 2.357 84 L HA 0.458 4.770 4.340 -0.047 0.000 0.273 84 L C 0.203 177.093 176.870 0.033 0.000 1.080 84 L CA -0.457 54.347 54.840 -0.060 0.000 0.803 84 L CB 0.594 42.546 42.059 -0.178 0.000 1.174 84 L HN -0.191 nan 8.230 nan 0.000 0.443 85 D N 1.371 121.839 120.400 0.113 0.000 2.505 85 D HA 0.618 5.230 4.640 -0.047 0.000 0.250 85 D C -0.146 176.194 176.300 0.066 0.000 1.164 85 D CA 0.369 54.408 54.000 0.066 0.000 0.870 85 D CB 1.424 42.248 40.800 0.040 0.000 1.160 85 D HN 0.815 nan 8.370 nan 0.000 0.549 86 G N 1.818 110.622 108.800 0.007 0.000 2.541 86 G HA2 0.011 3.943 3.960 -0.047 0.000 0.686 86 G HA3 0.011 3.943 3.960 -0.047 0.000 0.686 86 G C -0.503 174.348 174.900 -0.082 0.000 1.286 86 G CA -0.617 44.426 45.100 -0.096 0.000 0.894 86 G HN 0.511 nan 8.290 nan 0.000 0.575 87 T N 0.629 115.065 114.554 -0.196 0.000 2.882 87 T HA 0.611 4.932 4.350 -0.047 0.000 0.287 87 T C -0.890 173.614 174.700 -0.326 0.000 0.992 87 T CA 0.267 62.274 62.100 -0.154 0.000 1.076 87 T CB 1.031 69.806 68.868 -0.155 0.000 0.961 87 T HN 0.472 nan 8.240 nan 0.000 0.490 88 Y N 1.544 121.733 120.300 -0.185 0.000 2.326 88 Y HA 0.421 4.942 4.550 -0.049 0.000 0.331 88 Y C 0.711 176.520 175.900 -0.153 0.000 0.962 88 Y CA -0.994 56.993 58.100 -0.188 0.000 1.167 88 Y CB 1.195 39.574 38.460 -0.136 0.000 1.148 88 Y HN 0.379 nan 8.280 nan 0.000 0.463 89 R N 2.566 122.887 120.500 -0.298 0.000 2.390 89 R HA 0.350 4.662 4.340 -0.047 0.000 0.291 89 R C -0.824 175.401 176.300 -0.125 0.000 1.070 89 R CA -0.969 54.963 56.100 -0.279 0.000 1.014 89 R CB 0.913 30.849 30.300 -0.606 0.000 1.007 89 R HN 0.537 nan 8.270 nan 0.000 0.466 90 L N 4.297 125.455 121.223 -0.107 0.000 2.360 90 L HA 0.133 4.444 4.340 -0.047 0.000 0.276 90 L C 0.418 177.205 176.870 -0.139 0.000 1.121 90 L CA 0.765 55.354 54.840 -0.419 0.000 0.845 90 L CB 0.620 42.301 42.059 -0.629 0.000 1.143 90 L HN 0.807 nan 8.230 nan 0.000 0.452 91 I N 2.353 122.914 120.570 -0.014 0.000 3.565 91 I HA 0.197 4.339 4.170 -0.047 0.000 0.287 91 I C -0.388 175.871 176.117 0.236 0.000 1.193 91 I CA 0.048 61.475 61.300 0.212 0.000 1.402 91 I CB 0.337 38.548 38.000 0.351 0.000 1.284 91 I HN 0.900 nan 8.210 nan 0.000 0.454 92 Q N 0.526 120.428 119.800 0.169 0.000 2.633 92 Q HA 0.403 4.714 4.340 -0.047 0.000 0.289 92 Q C -1.300 174.839 176.000 0.232 0.000 0.940 92 Q CA -0.775 55.161 55.803 0.222 0.000 0.785 92 Q CB 1.408 30.243 28.738 0.162 0.000 1.467 92 Q HN 0.169 nan 8.270 nan 0.000 0.401 93 F N -1.195 118.869 119.950 0.190 0.000 2.599 93 F HA 0.926 5.428 4.527 -0.041 0.000 0.311 93 F C -0.893 174.926 175.800 0.033 0.000 1.076 93 F CA -0.652 57.365 58.000 0.027 0.000 0.937 93 F CB 1.933 40.902 39.000 -0.052 0.000 1.282 93 F HN 0.863 nan 8.300 nan 0.000 0.460 94 H N -0.352 118.809 119.070 0.152 0.000 2.960 94 H HA 0.631 5.162 4.556 -0.042 0.000 0.323 94 H C -2.249 172.938 175.328 -0.235 0.000 1.326 94 H CA -1.144 54.865 56.048 -0.064 0.000 1.124 94 H CB 1.764 31.470 29.762 -0.094 0.000 1.853 94 H HN 0.632 nan 8.280 nan 0.000 0.536 95 F N -0.144 119.725 119.950 -0.136 0.000 2.598 95 F HA 0.491 4.986 4.527 -0.053 0.000 0.327 95 F C 0.278 176.083 175.800 0.008 0.000 1.057 95 F CA -0.596 57.425 58.000 0.036 0.000 0.957 95 F CB 1.702 40.801 39.000 0.165 0.000 1.278 95 F HN 0.419 nan 8.300 nan 0.000 0.484 96 H N 0.181 119.496 119.070 0.408 0.000 2.689 96 H HA 0.321 4.853 4.556 -0.041 0.000 0.346 96 H C -1.501 174.082 175.328 0.425 0.000 1.037 96 H CA -0.861 55.300 56.048 0.188 0.000 1.234 96 H CB 2.032 31.870 29.762 0.127 0.000 1.572 96 H HN 0.812 nan 8.280 nan 0.000 0.524 97 W N 1.948 123.463 121.300 0.357 0.000 3.038 97 W HA 0.714 5.336 4.660 -0.063 0.000 0.347 97 W C -0.837 175.893 176.519 0.352 0.000 1.219 97 W CA -1.312 56.229 57.345 0.328 0.000 1.142 97 W CB 0.574 30.258 29.460 0.374 0.000 1.484 97 W HN 0.671 nan 8.180 nan 0.000 0.586 98 G N -0.324 108.777 108.800 0.502 0.000 2.735 98 G HA2 0.427 4.359 3.960 -0.047 0.000 0.301 98 G HA3 0.427 4.359 3.960 -0.047 0.000 0.301 98 G C 0.178 175.324 174.900 0.410 0.000 1.279 98 G CA -0.449 44.910 45.100 0.431 0.000 1.019 98 G HN 0.930 nan 8.290 nan 0.000 0.497 99 S N -1.383 114.511 115.700 0.324 0.000 2.527 99 S HA 0.260 4.701 4.470 -0.047 0.000 0.222 99 S C 0.653 175.370 174.600 0.195 0.000 0.985 99 S CA 0.160 58.512 58.200 0.253 0.000 0.921 99 S CB -0.348 62.977 63.200 0.208 0.000 0.772 99 S HN 0.316 nan 8.310 nan 0.000 0.529 100 L N 0.607 121.940 121.223 0.184 0.000 2.376 100 L HA 0.467 4.778 4.340 -0.047 0.000 0.258 100 L C -0.006 176.928 176.870 0.106 0.000 1.013 100 L CA -0.925 53.988 54.840 0.123 0.000 0.822 100 L CB 1.622 43.742 42.059 0.100 0.000 1.388 100 L HN -0.172 nan 8.230 nan 0.000 0.413 101 D N 1.417 121.858 120.400 0.069 0.000 2.178 101 D HA -0.103 4.509 4.640 -0.047 0.000 0.201 101 D C 1.661 177.975 176.300 0.024 0.000 0.980 101 D CA 1.454 55.485 54.000 0.051 0.000 0.842 101 D CB 0.082 40.899 40.800 0.028 0.000 0.948 101 D HN 0.828 nan 8.370 nan 0.000 0.472 102 G N 0.311 109.113 108.800 0.004 0.000 3.155 102 G HA2 0.017 3.949 3.960 -0.047 0.000 0.213 102 G HA3 0.017 3.949 3.960 -0.047 0.000 0.213 102 G C 0.307 175.162 174.900 -0.076 0.000 1.196 102 G CA -0.043 45.031 45.100 -0.044 0.000 0.846 102 G HN 0.369 nan 8.290 nan 0.000 0.516 103 Q N -3.296 116.469 119.800 -0.059 0.000 2.527 103 Q HA 0.585 4.897 4.340 -0.047 0.000 0.280 103 Q C -0.023 175.869 176.000 -0.180 0.000 0.977 103 Q CA -0.516 55.171 55.803 -0.194 0.000 0.837 103 Q CB 1.408 30.073 28.738 -0.121 0.000 1.454 103 Q HN 0.327 nan 8.270 nan 0.000 0.387 104 G N 0.825 109.325 108.800 -0.501 0.000 3.611 104 G HA2 -0.114 3.818 3.960 -0.047 0.000 0.217 104 G HA3 -0.114 3.818 3.960 -0.047 0.000 0.217 104 G C 0.011 174.792 174.900 -0.199 0.000 1.023 104 G CA 0.103 45.052 45.100 -0.252 0.000 0.887 104 G HN 1.131 nan 8.290 nan 0.000 0.420 105 S N 0.650 116.280 115.700 -0.118 0.000 2.585 105 S HA 0.514 4.956 4.470 -0.047 0.000 0.273 105 S C 0.820 175.393 174.600 -0.045 0.000 1.339 105 S CA 0.646 58.902 58.200 0.093 0.000 1.028 105 S CB 1.990 65.378 63.200 0.313 0.000 0.906 105 S HN 0.382 nan 8.310 nan 0.000 0.528 106 E N 0.787 121.037 120.200 0.084 0.000 2.099 106 E HA 0.025 4.347 4.350 -0.047 0.000 0.191 106 E C -0.102 176.447 176.600 -0.085 0.000 0.962 106 E CA 0.572 56.969 56.400 -0.006 0.000 0.826 106 E CB -0.089 29.552 29.700 -0.098 0.000 0.788 106 E HN 0.776 nan 8.360 nan 0.000 0.461 107 H N 0.468 119.609 119.070 0.120 0.000 2.505 107 H HA 0.186 4.713 4.556 -0.048 0.000 0.351 107 H C -0.057 175.382 175.328 0.185 0.000 1.151 107 H CA 0.180 56.302 56.048 0.122 0.000 1.339 107 H CB 1.181 31.042 29.762 0.166 0.000 1.483 107 H HN -0.023 nan 8.280 nan 0.000 0.558 108 T N -0.825 113.818 114.554 0.148 0.000 2.907 108 T HA 0.575 4.896 4.350 -0.047 0.000 0.292 108 T C -0.795 173.862 174.700 -0.071 0.000 1.043 108 T CA -1.024 61.065 62.100 -0.018 0.000 1.003 108 T CB 1.270 70.085 68.868 -0.088 0.000 1.084 108 T HN 0.264 nan 8.240 nan 0.000 0.483 109 V N 2.458 122.288 119.914 -0.141 0.000 2.313 109 V HA 0.358 4.449 4.120 -0.047 0.000 0.278 109 V C -0.375 175.629 176.094 -0.149 0.000 1.017 109 V CA -0.576 61.619 62.300 -0.175 0.000 0.823 109 V CB 0.458 32.244 31.823 -0.062 0.000 1.010 109 V HN 1.101 nan 8.190 nan 0.000 0.443 110 D N 4.444 124.749 120.400 -0.157 0.000 2.772 110 D HA -0.165 4.447 4.640 -0.047 0.000 0.233 110 D C 0.964 177.204 176.300 -0.100 0.000 1.143 110 D CA 0.914 54.847 54.000 -0.111 0.000 0.700 110 D CB -0.499 40.251 40.800 -0.084 0.000 1.076 110 D HN 0.784 nan 8.370 nan 0.000 0.430 111 K N -2.557 117.776 120.400 -0.111 0.000 3.512 111 K HA -0.235 4.056 4.320 -0.047 0.000 0.309 111 K C 0.424 176.943 176.600 -0.137 0.000 1.350 111 K CA 1.129 57.353 56.287 -0.105 0.000 0.960 111 K CB -1.415 31.038 32.500 -0.077 0.000 1.290 111 K HN 0.578 nan 8.250 nan 0.000 0.454 112 K N 2.223 122.515 120.400 -0.179 0.000 2.248 112 K HA 0.195 4.487 4.320 -0.047 0.000 0.281 112 K C -0.359 176.042 176.600 -0.333 0.000 1.054 112 K CA -0.212 55.914 56.287 -0.267 0.000 0.903 112 K CB 0.645 32.949 32.500 -0.327 0.000 1.077 112 K HN -0.036 nan 8.250 nan 0.000 0.474 113 K N 3.174 123.380 120.400 -0.322 0.000 2.143 113 K HA 0.195 4.487 4.320 -0.047 0.000 0.272 113 K C -0.771 175.613 176.600 -0.360 0.000 1.001 113 K CA -0.545 55.566 56.287 -0.292 0.000 0.915 113 K CB 0.867 33.191 32.500 -0.295 0.000 1.047 113 K HN 0.406 nan 8.250 nan 0.000 0.458 114 Y N -0.423 119.754 120.300 -0.204 0.000 2.519 114 Y HA 0.214 4.735 4.550 -0.048 0.000 0.324 114 Y C 1.282 177.162 175.900 -0.034 0.000 1.214 114 Y CA -0.277 57.756 58.100 -0.112 0.000 1.260 114 Y CB 1.295 39.706 38.460 -0.082 0.000 1.311 114 Y HN 0.734 nan 8.280 nan 0.000 0.505 115 A N 0.812 123.755 122.820 0.206 0.000 2.015 115 A HA 0.351 4.643 4.320 -0.047 0.000 0.219 115 A C 0.762 178.497 177.584 0.251 0.000 1.163 115 A CA 1.677 53.813 52.037 0.165 0.000 0.646 115 A CB -0.534 18.545 19.000 0.133 0.000 0.806 115 A HN 0.741 nan 8.150 nan 0.000 0.448 116 A N -1.769 121.246 122.820 0.324 0.000 2.564 116 A HA 0.673 4.965 4.320 -0.047 0.000 0.291 116 A C -1.050 176.787 177.584 0.421 0.000 1.102 116 A CA -0.195 52.099 52.037 0.428 0.000 0.660 116 A CB 0.727 20.051 19.000 0.540 0.000 1.283 116 A HN 0.218 nan 8.150 nan 0.000 0.430 117 E N -0.015 120.437 120.200 0.419 0.000 2.291 117 E HA 0.485 4.806 4.350 -0.047 0.000 0.276 117 E C -2.061 174.584 176.600 0.074 0.000 0.896 117 E CA -0.619 55.936 56.400 0.258 0.000 0.774 117 E CB 1.676 31.515 29.700 0.231 0.000 1.227 117 E HN 0.737 nan 8.360 nan 0.000 0.413 118 L N 4.837 126.026 121.223 -0.058 0.000 2.292 118 L HA 0.395 4.706 4.340 -0.047 0.000 0.284 118 L C -1.345 175.454 176.870 -0.119 0.000 1.065 118 L CA -0.002 54.598 54.840 -0.400 0.000 0.806 118 L CB 0.812 42.588 42.059 -0.472 0.000 1.175 118 L HN 0.618 nan 8.230 nan 0.000 0.431 119 H N 5.869 124.738 119.070 -0.334 0.000 2.638 119 H HA 0.424 4.950 4.556 -0.049 0.000 0.317 119 H C -0.982 174.213 175.328 -0.222 0.000 1.006 119 H CA -0.859 55.055 56.048 -0.222 0.000 1.222 119 H CB 1.274 30.853 29.762 -0.306 0.000 1.419 119 H HN 0.494 nan 8.280 nan 0.000 0.489 120 L N 4.818 126.067 121.223 0.044 0.000 2.264 120 L HA 0.249 4.561 4.340 -0.047 0.000 0.287 120 L C -0.393 176.510 176.870 0.054 0.000 1.039 120 L CA -0.745 54.127 54.840 0.053 0.000 0.829 120 L CB 1.047 43.177 42.059 0.117 0.000 1.211 120 L HN 0.361 nan 8.230 nan 0.000 0.427 121 V N 2.817 122.726 119.914 -0.009 0.000 2.406 121 V HA 0.308 4.399 4.120 -0.047 0.000 0.272 121 V C -0.367 175.676 176.094 -0.084 0.000 1.043 121 V CA -0.549 61.770 62.300 0.032 0.000 0.915 121 V CB 0.692 32.597 31.823 0.137 0.000 0.988 121 V HN 0.604 nan 8.190 nan 0.000 0.466 122 H N 3.431 122.545 119.070 0.074 0.000 2.747 122 H HA 0.667 5.196 4.556 -0.045 0.000 0.371 122 H C -0.689 174.822 175.328 0.305 0.000 1.161 122 H CA -0.703 55.428 56.048 0.138 0.000 1.167 122 H CB 1.668 31.474 29.762 0.075 0.000 1.732 122 H HN 0.785 nan 8.280 nan 0.000 0.544 123 W N 1.009 122.483 121.300 0.290 0.000 2.761 123 W HA 0.411 5.043 4.660 -0.047 0.000 0.340 123 W C -0.725 175.832 176.519 0.063 0.000 1.072 123 W CA -0.928 56.550 57.345 0.223 0.000 1.215 123 W CB 0.989 30.521 29.460 0.120 0.000 1.420 123 W HN 0.458 nan 8.180 nan 0.000 0.519 124 N N 3.535 122.300 118.700 0.108 0.000 2.423 124 N HA -0.032 4.679 4.740 -0.047 0.000 0.275 124 N C 0.761 176.100 175.510 -0.285 0.000 1.283 124 N CA 0.699 53.423 53.050 -0.543 0.000 0.932 124 N CB 0.698 38.980 38.487 -0.342 0.000 1.185 124 N HN 0.537 nan 8.380 nan 0.000 0.483 128 Y N 2.011 122.369 120.300 0.097 0.000 2.583 128 Y HA 0.255 4.776 4.550 -0.048 0.000 0.293 128 Y C 1.997 177.986 175.900 0.148 0.000 1.157 128 Y CA 1.217 59.388 58.100 0.119 0.000 1.315 128 Y CB 0.267 38.794 38.460 0.112 0.000 1.021 128 Y HN 0.563 nan 8.280 nan 0.000 0.536 129 G N 0.338 109.351 108.800 0.355 0.000 2.640 129 G HA2 -0.335 3.597 3.960 -0.047 0.000 0.226 129 G HA3 -0.335 3.597 3.960 -0.047 0.000 0.226 129 G C -0.122 174.930 174.900 0.254 0.000 1.222 129 G CA 0.508 45.783 45.100 0.292 0.000 0.729 129 G HN 0.526 nan 8.290 nan 0.000 0.516 130 D N -1.410 118.932 120.400 -0.096 0.000 2.602 130 D HA 0.583 5.194 4.640 -0.047 0.000 0.236 130 D C 1.011 176.746 176.300 -0.941 0.000 1.209 130 D CA -0.069 53.541 54.000 -0.650 0.000 0.831 130 D CB 1.187 41.812 40.800 -0.292 0.000 1.478 130 D HN 0.522 nan 8.370 nan 0.000 0.438 131 V N 1.188 120.320 119.914 -1.302 0.000 2.392 131 V HA -0.079 4.012 4.120 -0.047 0.000 0.249 131 V C 2.491 178.354 176.094 -0.385 0.000 1.059 131 V CA 2.177 63.941 62.300 -0.892 0.000 1.051 131 V CB -1.209 30.183 31.823 -0.718 0.000 0.658 131 V HN 0.837 nan 8.190 nan 0.000 0.455 132 G N 0.159 108.772 108.800 -0.311 0.000 2.442 132 G HA2 -0.237 3.694 3.960 -0.047 0.000 0.219 132 G HA3 -0.237 3.694 3.960 -0.047 0.000 0.219 132 G C 1.670 176.485 174.900 -0.141 0.000 1.141 132 G CA 0.792 45.785 45.100 -0.179 0.000 0.763 132 G HN 0.416 nan 8.290 nan 0.000 0.554 133 K N 0.841 121.160 120.400 -0.135 0.000 2.076 133 K HA 0.206 4.498 4.320 -0.047 0.000 0.204 133 K C 2.903 179.406 176.600 -0.162 0.000 1.051 133 K CA 0.981 57.208 56.287 -0.101 0.000 0.949 133 K CB -1.001 31.492 32.500 -0.013 0.000 0.726 133 K HN 0.224 nan 8.250 nan 0.000 0.443 134 A N 1.723 124.496 122.820 -0.078 0.000 1.927 134 A HA -0.173 4.119 4.320 -0.047 0.000 0.220 134 A C 2.179 179.694 177.584 -0.115 0.000 1.185 134 A CA 2.330 54.353 52.037 -0.023 0.000 0.639 134 A CB -1.024 18.113 19.000 0.228 0.000 0.820 134 A HN 0.184 nan 8.150 nan 0.000 0.451 135 V N -2.816 117.039 119.914 -0.097 0.000 3.444 135 V HA -0.068 4.023 4.120 -0.047 0.000 0.271 135 V C 1.304 177.337 176.094 -0.102 0.000 1.188 135 V CA 1.800 64.050 62.300 -0.083 0.000 1.168 135 V CB -0.938 30.842 31.823 -0.071 0.000 0.810 135 V HN 0.643 nan 8.190 nan 0.000 0.500 136 Q N -0.427 119.280 119.800 -0.155 0.000 2.247 136 Q HA 0.258 4.569 4.340 -0.047 0.000 0.211 136 Q C 0.029 175.920 176.000 -0.182 0.000 0.861 136 Q CA -0.051 55.667 55.803 -0.143 0.000 0.949 136 Q CB 0.554 29.211 28.738 -0.135 0.000 1.115 136 Q HN 0.636 nan 8.270 nan 0.000 0.507 137 Q N 0.783 120.423 119.800 -0.266 0.000 2.266 137 Q HA 0.208 4.519 4.340 -0.047 0.000 0.261 137 Q C -1.906 174.036 176.000 -0.097 0.000 0.985 137 Q CA -2.155 53.488 55.803 -0.266 0.000 0.873 137 Q CB 1.221 29.570 28.738 -0.647 0.000 1.306 137 Q HN -0.065 nan 8.270 nan 0.000 0.447 138 P HA -0.127 nan 4.420 nan 0.000 0.222 138 P C 0.062 177.395 177.300 0.055 0.000 1.147 138 P CA 1.242 64.353 63.100 0.020 0.000 0.790 138 P CB 0.426 32.145 31.700 0.031 0.000 0.780 139 D N -1.453 119.013 120.400 0.109 0.000 2.696 139 D HA 0.139 4.751 4.640 -0.047 0.000 0.269 139 D C 1.459 177.952 176.300 0.322 0.000 1.319 139 D CA -0.517 53.594 54.000 0.185 0.000 0.826 139 D CB -0.791 40.132 40.800 0.206 0.000 1.086 139 D HN -0.009 nan 8.370 nan 0.000 0.481 140 G N 0.300 109.234 108.800 0.224 0.000 2.403 140 G HA2 0.113 4.045 3.960 -0.047 0.000 0.216 140 G HA3 0.113 4.045 3.960 -0.047 0.000 0.216 140 G C 0.669 175.793 174.900 0.374 0.000 1.154 140 G CA 0.338 45.616 45.100 0.295 0.000 0.784 140 G HN 0.290 nan 8.290 nan 0.000 0.538 141 L N -0.226 121.141 121.223 0.239 0.000 2.319 141 L HA 0.760 5.071 4.340 -0.047 0.000 0.267 141 L C -0.519 176.332 176.870 -0.033 0.000 1.011 141 L CA -1.124 53.825 54.840 0.182 0.000 0.818 141 L CB 2.456 44.534 42.059 0.032 0.000 1.316 141 L HN 0.046 nan 8.230 nan 0.000 0.432 142 A N 1.821 124.556 122.820 -0.141 0.000 2.375 142 A HA 0.752 5.044 4.320 -0.047 0.000 0.295 142 A C -1.247 176.143 177.584 -0.324 0.000 1.066 142 A CA -0.435 51.330 52.037 -0.452 0.000 0.722 142 A CB 1.591 20.067 19.000 -0.874 0.000 1.206 142 A HN 0.333 nan 8.150 nan 0.000 0.435 143 V N 3.138 122.723 119.914 -0.549 0.000 2.444 143 V HA 0.386 4.478 4.120 -0.047 0.000 0.294 143 V C -0.580 175.336 176.094 -0.295 0.000 1.022 143 V CA -0.493 61.522 62.300 -0.475 0.000 0.850 143 V CB 1.425 32.617 31.823 -1.051 0.000 0.992 143 V HN 0.799 nan 8.190 nan 0.000 0.426 144 L N 4.956 126.136 121.223 -0.072 0.000 2.261 144 L HA 0.700 5.012 4.340 -0.047 0.000 0.289 144 L C 0.778 177.684 176.870 0.060 0.000 1.059 144 L CA 0.526 55.346 54.840 -0.033 0.000 0.816 144 L CB 0.642 42.695 42.059 -0.010 0.000 1.191 144 L HN 0.758 nan 8.230 nan 0.000 0.431 145 G N 6.195 115.058 108.800 0.106 0.000 2.338 145 G HA2 0.590 4.522 3.960 -0.047 0.000 0.298 145 G HA3 0.590 4.522 3.960 -0.047 0.000 0.298 145 G C -0.733 174.083 174.900 -0.141 0.000 1.140 145 G CA -0.364 44.797 45.100 0.103 0.000 0.860 145 G HN 0.565 nan 8.290 nan 0.000 0.470 146 I N 1.711 122.188 120.570 -0.156 0.000 2.478 146 I HA 0.290 4.431 4.170 -0.047 0.000 0.287 146 I C -0.839 175.182 176.117 -0.161 0.000 1.042 146 I CA -0.654 60.533 61.300 -0.189 0.000 1.067 146 I CB 2.032 39.989 38.000 -0.072 0.000 1.233 146 I HN 0.249 nan 8.210 nan 0.000 0.431 147 F N 6.083 125.981 119.950 -0.087 0.000 2.389 147 F HA 0.408 4.906 4.527 -0.048 0.000 0.337 147 F C -0.080 175.650 175.800 -0.116 0.000 1.112 147 F CA -0.420 57.445 58.000 -0.226 0.000 1.192 147 F CB 0.633 39.140 39.000 -0.821 0.000 1.185 147 F HN 0.134 nan 8.300 nan 0.000 0.552 148 L N 3.126 124.490 121.223 0.234 0.000 2.333 148 L HA 0.459 4.770 4.340 -0.047 0.000 0.280 148 L C -0.430 176.592 176.870 0.254 0.000 1.004 148 L CA -0.736 54.237 54.840 0.222 0.000 0.820 148 L CB 1.732 43.951 42.059 0.267 0.000 1.247 148 L HN 0.607 nan 8.230 nan 0.000 0.416 149 K N 1.853 122.384 120.400 0.220 0.000 2.267 149 K HA 0.826 5.117 4.320 -0.047 0.000 0.246 149 K C -1.145 175.526 176.600 0.119 0.000 0.954 149 K CA -0.903 55.523 56.287 0.231 0.000 0.824 149 K CB 1.952 34.620 32.500 0.280 0.000 1.167 149 K HN 0.146 nan 8.250 nan 0.000 0.431 150 V N 1.837 121.798 119.914 0.079 0.000 2.498 150 V HA 0.540 4.631 4.120 -0.047 0.000 0.279 150 V C 0.568 176.679 176.094 0.028 0.000 1.048 150 V CA 0.789 63.109 62.300 0.033 0.000 0.967 150 V CB 0.482 32.313 31.823 0.013 0.000 0.988 150 V HN 1.097 nan 8.190 nan 0.000 0.473 151 G N 3.554 112.364 108.800 0.017 0.000 3.074 151 G HA2 0.253 4.184 3.960 -0.047 0.000 0.127 151 G HA3 0.253 4.184 3.960 -0.047 0.000 0.127 151 G C -0.118 174.786 174.900 0.007 0.000 1.216 151 G CA 0.303 45.412 45.100 0.015 0.000 1.390 151 G HN 0.855 nan 8.290 nan 0.000 0.676 152 S N 0.468 116.176 115.700 0.012 0.000 2.601 152 S HA 0.701 5.142 4.470 -0.047 0.000 0.271 152 S C 0.465 175.070 174.600 0.008 0.000 1.305 152 S CA 0.479 58.684 58.200 0.009 0.000 1.022 152 S CB 1.436 64.644 63.200 0.013 0.000 0.940 152 S HN 1.787 nan 8.310 nan 0.000 0.525 153 A N 1.335 124.157 122.820 0.003 0.000 2.462 153 A HA 0.458 4.750 4.320 -0.047 0.000 0.243 153 A C 0.243 177.840 177.584 0.021 0.000 1.076 153 A CA -0.433 51.605 52.037 0.002 0.000 0.773 153 A CB -0.082 18.917 19.000 -0.002 0.000 1.010 153 A HN 0.798 nan 8.150 nan 0.000 0.493 154 K N 3.325 123.744 120.400 0.032 0.000 2.264 154 K HA 0.431 4.722 4.320 -0.047 0.000 0.277 154 K C -2.228 174.418 176.600 0.077 0.000 1.067 154 K CA -2.059 54.265 56.287 0.061 0.000 0.900 154 K CB 1.021 33.574 32.500 0.088 0.000 1.124 154 K HN 0.299 nan 8.250 nan 0.000 0.469 155 P HA -0.168 nan 4.420 nan 0.000 0.216 155 P C 0.922 178.291 177.300 0.115 0.000 1.157 155 P CA 1.487 64.631 63.100 0.074 0.000 0.880 155 P CB 0.191 31.922 31.700 0.052 0.000 0.791 156 G N -0.712 108.166 108.800 0.130 0.000 2.470 156 G HA2 -0.225 3.706 3.960 -0.047 0.000 0.220 156 G HA3 -0.225 3.706 3.960 -0.047 0.000 0.220 156 G C 1.395 176.521 174.900 0.377 0.000 1.121 156 G CA 0.306 45.522 45.100 0.193 0.000 0.766 156 G HN 0.239 nan 8.290 nan 0.000 0.553 157 L N -0.133 121.271 121.223 0.300 0.000 2.313 157 L HA 0.177 4.489 4.340 -0.047 0.000 0.214 157 L C 2.645 179.669 176.870 0.256 0.000 1.119 157 L CA 1.273 56.305 54.840 0.320 0.000 0.809 157 L CB -0.136 42.044 42.059 0.202 0.000 0.933 157 L HN 0.188 nan 8.230 nan 0.000 0.449 158 Q N -0.066 119.853 119.800 0.198 0.000 2.152 158 Q HA -0.264 4.048 4.340 -0.047 0.000 0.206 158 Q C 2.096 178.213 176.000 0.195 0.000 0.985 158 Q CA 1.703 57.595 55.803 0.147 0.000 0.863 158 Q CB -0.081 28.720 28.738 0.104 0.000 0.904 158 Q HN 0.225 nan 8.270 nan 0.000 0.422 159 K N -1.010 119.579 120.400 0.314 0.000 2.063 159 K HA -0.063 4.229 4.320 -0.047 0.000 0.208 159 K C 1.847 178.694 176.600 0.411 0.000 1.048 159 K CA 1.192 57.711 56.287 0.386 0.000 0.928 159 K CB -0.495 32.338 32.500 0.556 0.000 0.713 159 K HN 0.126 nan 8.250 nan 0.000 0.442 160 V N -0.075 120.033 119.914 0.324 0.000 2.358 160 V HA -0.190 3.901 4.120 -0.047 0.000 0.246 160 V C 2.143 178.198 176.094 -0.065 0.000 1.047 160 V CA 1.423 63.734 62.300 0.018 0.000 1.035 160 V CB -0.376 31.483 31.823 0.060 0.000 0.658 160 V HN 0.018 nan 8.190 nan 0.000 0.452 161 V N 0.343 120.277 119.914 0.034 0.000 2.295 161 V HA -0.249 3.843 4.120 -0.047 0.000 0.246 161 V C 2.246 178.309 176.094 -0.051 0.000 1.049 161 V CA 2.163 64.451 62.300 -0.020 0.000 1.024 161 V CB -0.758 31.060 31.823 -0.009 0.000 0.648 161 V HN 0.546 nan 8.190 nan 0.000 0.447 162 D N -0.294 120.109 120.400 0.006 0.000 2.219 162 D HA -0.112 4.500 4.640 -0.047 0.000 0.205 162 D C 2.020 178.310 176.300 -0.016 0.000 0.970 162 D CA 1.141 55.145 54.000 0.006 0.000 0.851 162 D CB -0.042 40.787 40.800 0.048 0.000 0.943 162 D HN 0.378 nan 8.370 nan 0.000 0.488 163 V N 0.789 120.687 119.914 -0.026 0.000 3.129 163 V HA -0.059 4.032 4.120 -0.047 0.000 0.259 163 V C 2.239 178.228 176.094 -0.174 0.000 1.116 163 V CA 0.439 62.702 62.300 -0.061 0.000 1.127 163 V CB -0.199 31.619 31.823 -0.008 0.000 0.742 163 V HN 0.126 nan 8.190 nan 0.000 0.474 164 L N -0.254 120.815 121.223 -0.257 0.000 2.081 164 L HA -0.224 4.087 4.340 -0.047 0.000 0.212 164 L C 2.296 179.040 176.870 -0.209 0.000 1.080 164 L CA 1.958 56.599 54.840 -0.333 0.000 0.754 164 L CB -0.886 40.933 42.059 -0.400 0.000 0.893 164 L HN 0.318 nan 8.230 nan 0.000 0.433 165 D N -0.234 120.084 120.400 -0.137 0.000 2.271 165 D HA -0.156 4.456 4.640 -0.047 0.000 0.207 165 D C 2.270 178.520 176.300 -0.083 0.000 0.983 165 D CA 1.695 55.639 54.000 -0.093 0.000 0.878 165 D CB 0.001 40.764 40.800 -0.062 0.000 0.920 165 D HN 0.440 nan 8.370 nan 0.000 0.479 166 S N -0.115 115.530 115.700 -0.091 0.000 2.548 166 S HA 0.008 4.449 4.470 -0.047 0.000 0.215 166 S C 1.487 176.037 174.600 -0.085 0.000 0.976 166 S CA -0.293 57.863 58.200 -0.072 0.000 0.908 166 S CB -0.316 62.852 63.200 -0.053 0.000 0.781 166 S HN 0.446 nan 8.310 nan 0.000 0.519 167 I N -2.470 118.027 120.570 -0.123 0.000 3.491 167 I HA 0.497 4.638 4.170 -0.047 0.000 0.332 167 I C 1.162 177.211 176.117 -0.113 0.000 1.565 167 I CA -0.741 60.487 61.300 -0.120 0.000 1.050 167 I CB 0.352 38.254 38.000 -0.163 0.000 1.348 167 I HN -0.052 nan 8.210 nan 0.000 0.506 168 K N 1.834 122.178 120.400 -0.093 0.000 2.044 168 K HA -0.120 4.171 4.320 -0.047 0.000 0.210 168 K C 0.990 177.561 176.600 -0.048 0.000 1.049 168 K CA 2.197 58.440 56.287 -0.074 0.000 0.927 168 K CB -0.028 32.440 32.500 -0.054 0.000 0.713 168 K HN 0.723 nan 8.250 nan 0.000 0.443 169 T N -1.690 112.842 114.554 -0.037 0.000 2.948 169 T HA 0.234 4.556 4.350 -0.047 0.000 0.285 169 T C -0.406 174.280 174.700 -0.024 0.000 1.019 169 T CA -1.060 61.026 62.100 -0.022 0.000 1.013 169 T CB 1.707 70.565 68.868 -0.016 0.000 1.117 169 T HN 0.080 nan 8.240 nan 0.000 0.533 170 K N -0.106 120.281 120.400 -0.021 0.000 2.484 170 K HA 0.319 4.611 4.320 -0.047 0.000 0.280 170 K C 1.419 178.000 176.600 -0.032 0.000 1.013 170 K CA 1.223 57.489 56.287 -0.035 0.000 1.029 170 K CB -0.605 31.864 32.500 -0.052 0.000 0.902 170 K HN 1.093 nan 8.250 nan 0.000 0.481 171 G N 2.842 111.623 108.800 -0.031 0.000 2.241 171 G HA2 -0.212 3.720 3.960 -0.047 0.000 0.244 171 G HA3 -0.212 3.720 3.960 -0.047 0.000 0.244 171 G C -0.211 174.676 174.900 -0.022 0.000 0.998 171 G CA -0.040 45.046 45.100 -0.023 0.000 0.621 171 G HN 0.538 nan 8.290 nan 0.000 0.519 172 K N 1.319 121.702 120.400 -0.028 0.000 2.202 172 K HA 0.636 4.928 4.320 -0.047 0.000 0.264 172 K C 0.588 177.166 176.600 -0.038 0.000 1.010 172 K CA 0.612 56.879 56.287 -0.033 0.000 0.940 172 K CB 1.440 33.915 32.500 -0.043 0.000 0.983 172 K HN 0.898 nan 8.250 nan 0.000 0.475 173 S N -0.905 114.773 115.700 -0.037 0.000 2.638 173 S HA 0.865 5.307 4.470 -0.047 0.000 0.274 173 S C -1.417 173.162 174.600 -0.036 0.000 1.157 173 S CA -0.915 57.261 58.200 -0.040 0.000 0.826 173 S CB 2.142 65.327 63.200 -0.026 0.000 1.139 173 S HN 0.645 nan 8.310 nan 0.000 0.474 174 A N 0.853 123.654 122.820 -0.032 0.000 2.566 174 A HA 0.630 4.921 4.320 -0.047 0.000 0.297 174 A C -1.485 176.120 177.584 0.036 0.000 1.059 174 A CA -0.820 51.214 52.037 -0.004 0.000 0.691 174 A CB 0.904 19.896 19.000 -0.014 0.000 1.282 174 A HN 0.793 nan 8.150 nan 0.000 0.401 175 D N 0.786 121.214 120.400 0.047 0.000 2.533 175 D HA 0.198 4.810 4.640 -0.047 0.000 0.236 175 D C -1.033 175.360 176.300 0.156 0.000 1.137 175 D CA 1.483 55.521 54.000 0.064 0.000 0.867 175 D CB 0.466 41.285 40.800 0.031 0.000 1.170 175 D HN 0.358 nan 8.370 nan 0.000 0.474 176 F N 2.167 122.077 119.950 -0.066 0.000 2.794 176 F HA 0.085 4.589 4.527 -0.038 0.000 0.353 176 F C 0.002 175.769 175.800 -0.055 0.000 1.371 176 F CA -0.577 57.384 58.000 -0.064 0.000 1.173 176 F CB 0.510 39.440 39.000 -0.116 0.000 1.693 176 F HN 0.077 nan 8.300 nan 0.000 0.606 177 T N -1.217 113.230 114.554 -0.179 0.000 2.902 177 T HA 0.349 4.671 4.350 -0.047 0.000 0.280 177 T C 0.418 175.000 174.700 -0.196 0.000 0.992 177 T CA -0.286 61.723 62.100 -0.152 0.000 1.015 177 T CB 1.224 70.045 68.868 -0.078 0.000 1.044 177 T HN 0.502 nan 8.240 nan 0.000 0.520 178 N N -1.209 117.428 118.700 -0.105 0.000 2.747 178 N HA -0.179 4.533 4.740 -0.047 0.000 0.249 178 N C -1.004 174.461 175.510 -0.075 0.000 1.107 178 N CA 0.446 53.452 53.050 -0.073 0.000 0.707 178 N CB -1.752 36.691 38.487 -0.074 0.000 1.054 178 N HN 0.641 nan 8.380 nan 0.000 0.555 179 F N 1.435 121.281 119.950 -0.175 0.000 2.396 179 F HA 0.367 4.870 4.527 -0.040 0.000 0.343 179 F C 0.269 176.158 175.800 0.148 0.000 1.104 179 F CA -0.918 57.047 58.000 -0.058 0.000 1.161 179 F CB 0.847 39.853 39.000 0.010 0.000 1.146 179 F HN -0.039 nan 8.300 nan 0.000 0.522 180 D N 8.117 128.057 120.400 -0.766 0.000 2.427 180 D HA 0.294 4.906 4.640 -0.047 0.000 0.226 180 D C -1.801 174.245 176.300 -0.422 0.000 1.076 180 D CA -2.486 51.291 54.000 -0.371 0.000 0.849 180 D CB 1.667 42.313 40.800 -0.257 0.000 1.052 180 D HN 0.271 nan 8.370 nan 0.000 0.515 181 P HA -0.082 nan 4.420 nan 0.000 0.225 181 P C 1.031 178.415 177.300 0.140 0.000 1.148 181 P CA 0.399 63.609 63.100 0.182 0.000 0.779 181 P CB 0.449 32.158 31.700 0.014 0.000 0.780 182 R N -0.164 120.420 120.500 0.140 0.000 2.193 182 R HA -0.020 4.291 4.340 -0.047 0.000 0.229 182 R C 2.392 178.727 176.300 0.059 0.000 1.110 182 R CA 1.222 57.403 56.100 0.136 0.000 0.988 182 R CB -0.952 29.404 30.300 0.095 0.000 0.871 182 R HN 0.240 nan 8.270 nan 0.000 0.458 183 G N 0.050 108.858 108.800 0.014 0.000 2.848 183 G HA2 -0.058 3.874 3.960 -0.047 0.000 0.208 183 G HA3 -0.058 3.874 3.960 -0.047 0.000 0.208 183 G C 1.052 176.008 174.900 0.093 0.000 1.152 183 G CA 0.068 45.185 45.100 0.028 0.000 0.789 183 G HN 0.180 nan 8.290 nan 0.000 0.531 184 L N -0.029 121.257 121.223 0.105 0.000 2.766 184 L HA 0.411 4.722 4.340 -0.047 0.000 0.242 184 L C 0.336 177.242 176.870 0.060 0.000 1.136 184 L CA -0.180 54.724 54.840 0.106 0.000 0.933 184 L CB 0.239 42.343 42.059 0.075 0.000 1.241 184 L HN 0.040 nan 8.230 nan 0.000 0.522 185 L N 1.678 122.932 121.223 0.051 0.000 2.357 185 L HA 0.397 4.709 4.340 -0.047 0.000 0.273 185 L C -1.828 175.051 176.870 0.014 0.000 1.080 185 L CA -1.690 53.163 54.840 0.022 0.000 0.803 185 L CB 0.841 42.904 42.059 0.006 0.000 1.174 185 L HN -0.142 nan 8.230 nan 0.000 0.443 186 P HA 0.175 nan 4.420 nan 0.000 0.293 186 P C -0.030 177.260 177.300 -0.016 0.000 1.304 186 P CA -0.445 62.654 63.100 -0.002 0.000 0.767 186 P CB 1.030 32.726 31.700 -0.007 0.000 1.247 187 E N -0.662 119.526 120.200 -0.020 0.000 2.028 187 E HA -0.061 4.261 4.350 -0.047 0.000 0.191 187 E C 0.906 177.480 176.600 -0.042 0.000 0.988 187 E CA 1.073 57.456 56.400 -0.028 0.000 0.799 187 E CB -0.236 29.448 29.700 -0.027 0.000 0.755 187 E HN 0.316 nan 8.360 nan 0.000 0.447 188 S N -0.194 115.471 115.700 -0.057 0.000 2.585 188 S HA 0.251 4.693 4.470 -0.047 0.000 0.277 188 S C 0.354 174.912 174.600 -0.070 0.000 1.241 188 S CA -0.568 57.587 58.200 -0.075 0.000 1.041 188 S CB 0.691 63.822 63.200 -0.116 0.000 0.987 188 S HN 0.151 nan 8.310 nan 0.000 0.512 189 L N 2.756 123.949 121.223 -0.051 0.000 2.872 189 L HA 0.302 4.614 4.340 -0.047 0.000 0.245 189 L C -0.301 176.609 176.870 0.068 0.000 1.211 189 L CA -0.222 54.613 54.840 -0.008 0.000 1.013 189 L CB -0.053 42.002 42.059 -0.008 0.000 1.326 189 L HN 0.553 nan 8.230 nan 0.000 0.525 190 D N 1.114 121.475 120.400 -0.065 0.000 2.414 190 D HA 0.255 4.866 4.640 -0.047 0.000 0.242 190 D C -0.406 175.857 176.300 -0.061 0.000 1.129 190 D CA 0.655 54.571 54.000 -0.140 0.000 0.885 190 D CB 0.776 41.267 40.800 -0.515 0.000 1.198 190 D HN 0.128 nan 8.370 nan 0.000 0.437 191 Y N -1.478 118.806 120.300 -0.026 0.000 2.655 191 Y HA 0.638 5.160 4.550 -0.047 0.000 0.336 191 Y C -1.477 174.466 175.900 0.071 0.000 1.154 191 Y CA -1.446 56.644 58.100 -0.018 0.000 1.055 191 Y CB 1.166 39.636 38.460 0.015 0.000 1.295 191 Y HN 0.230 nan 8.280 nan 0.000 0.465 192 W N 0.847 122.391 121.300 0.406 0.000 2.689 192 W HA 0.623 5.254 4.660 -0.049 0.000 0.340 192 W C -0.876 175.860 176.519 0.361 0.000 1.060 192 W CA -0.762 56.746 57.345 0.272 0.000 1.218 192 W CB 2.410 32.006 29.460 0.228 0.000 1.410 192 W HN 0.705 nan 8.180 nan 0.000 0.528 193 T N 2.933 117.809 114.554 0.537 0.000 2.912 193 T HA 0.655 4.977 4.350 -0.047 0.000 0.299 193 T C -1.692 173.227 174.700 0.365 0.000 1.052 193 T CA -0.215 62.119 62.100 0.390 0.000 0.996 193 T CB 1.267 70.324 68.868 0.315 0.000 1.070 193 T HN 0.307 nan 8.240 nan 0.000 0.465 194 Y N 2.386 122.806 120.300 0.199 0.000 2.592 194 Y HA 0.762 5.283 4.550 -0.048 0.000 0.334 194 Y C -3.251 172.768 175.900 0.198 0.000 1.136 194 Y CA -2.544 55.654 58.100 0.163 0.000 1.042 194 Y CB 0.819 39.358 38.460 0.132 0.000 1.325 194 Y HN 0.372 nan 8.280 nan 0.000 0.457 195 P HA 0.482 nan 4.420 nan 0.000 0.287 195 P C -0.483 176.896 177.300 0.131 0.000 1.281 195 P CA 0.413 63.535 63.100 0.036 0.000 0.781 195 P CB 1.940 33.700 31.700 0.101 0.000 0.903 196 G N 1.839 110.708 108.800 0.116 0.000 3.039 196 G HA2 0.665 4.597 3.960 -0.047 0.000 0.202 196 G HA3 0.665 4.597 3.960 -0.047 0.000 0.202 196 G C -0.883 174.187 174.900 0.283 0.000 1.151 196 G CA -0.290 45.014 45.100 0.339 0.000 0.836 196 G HN 0.678 nan 8.290 nan 0.000 0.598 197 S N -1.607 114.343 115.700 0.416 0.000 2.688 197 S HA 0.673 5.115 4.470 -0.047 0.000 0.275 197 S C -0.768 174.045 174.600 0.356 0.000 1.175 197 S CA -0.762 57.599 58.200 0.268 0.000 0.818 197 S CB 0.865 64.178 63.200 0.189 0.000 1.157 197 S HN 0.611 nan 8.310 nan 0.000 0.482 198 L N 1.505 122.835 121.223 0.178 0.000 2.461 198 L HA 0.281 4.593 4.340 -0.047 0.000 0.272 198 L C 1.677 178.672 176.870 0.208 0.000 1.197 198 L CA 0.187 55.130 54.840 0.171 0.000 0.836 198 L CB 0.809 42.877 42.059 0.016 0.000 1.105 198 L HN 1.099 nan 8.230 nan 0.000 0.477 199 T N -3.402 111.320 114.554 0.279 0.000 3.122 199 T HA 0.099 4.421 4.350 -0.047 0.000 0.250 199 T C 0.429 175.283 174.700 0.256 0.000 1.067 199 T CA 0.053 62.312 62.100 0.264 0.000 0.966 199 T CB -0.308 68.720 68.868 0.268 0.000 1.002 199 T HN 0.734 nan 8.240 nan 0.000 0.542 200 T N -1.330 113.198 114.554 -0.043 0.000 2.896 200 T HA 0.645 4.967 4.350 -0.047 0.000 0.297 200 T C -3.440 170.630 174.700 -1.051 0.000 1.108 200 T CA -2.353 59.366 62.100 -0.635 0.000 1.004 200 T CB 1.759 70.312 68.868 -0.525 0.000 1.159 200 T HN -0.238 nan 8.240 nan 0.000 0.499 201 P HA 0.158 nan 4.420 nan 0.000 0.267 201 P C -1.511 175.093 177.300 -1.160 0.000 1.200 201 P CA -1.123 60.848 63.100 -1.881 0.000 0.772 201 P CB 0.095 30.007 31.700 -2.980 0.000 0.855 202 P HA -0.018 nan 4.420 nan 0.000 0.239 202 P C 0.251 177.305 177.300 -0.411 0.000 1.184 202 P CA 0.543 63.261 63.100 -0.636 0.000 0.760 202 P CB -0.074 31.499 31.700 -0.212 0.000 0.884 203 L N -3.002 117.993 121.223 -0.381 0.000 3.865 203 L HA -0.195 4.116 4.340 -0.047 0.000 0.408 203 L C 0.304 177.147 176.870 -0.045 0.000 1.209 203 L CA -0.036 54.707 54.840 -0.163 0.000 0.940 203 L CB -2.424 39.570 42.059 -0.109 0.000 1.971 203 L HN 0.051 nan 8.230 nan 0.000 0.899 204 L N 0.990 122.180 121.223 -0.056 0.000 2.499 204 L HA 0.008 4.319 4.340 -0.047 0.000 0.273 204 L C 1.210 178.091 176.870 0.019 0.000 1.195 204 L CA 0.440 55.271 54.840 -0.016 0.000 0.882 204 L CB 0.126 42.164 42.059 -0.035 0.000 1.133 204 L HN 0.169 nan 8.230 nan 0.000 0.483 205 E N 3.240 123.461 120.200 0.034 0.000 1.852 205 E HA 0.108 4.429 4.350 -0.047 0.000 0.276 205 E C -0.206 176.414 176.600 0.032 0.000 1.163 205 E CA -0.224 56.210 56.400 0.057 0.000 1.117 205 E CB 0.111 29.851 29.700 0.067 0.000 1.124 205 E HN 0.615 nan 8.360 nan 0.000 0.458 206 C N 1.547 120.857 119.300 0.016 0.000 3.365 206 C HA 0.216 4.648 4.460 -0.047 0.000 0.266 206 C C 0.293 175.271 174.990 -0.020 0.000 1.631 206 C CA -0.511 58.506 59.018 -0.001 0.000 1.789 206 C CB -0.278 27.451 27.740 -0.017 0.000 3.088 206 C HN 0.310 nan 8.230 nan 0.000 0.547 207 V N 1.078 120.958 119.914 -0.058 0.000 2.555 207 V HA 0.480 4.572 4.120 -0.047 0.000 0.302 207 V C 0.046 175.992 176.094 -0.248 0.000 1.038 207 V CA 0.077 62.249 62.300 -0.213 0.000 0.887 207 V CB 1.844 33.408 31.823 -0.432 0.000 0.991 207 V HN 0.299 nan 8.190 nan 0.000 0.434 208 T N 4.106 118.471 114.554 -0.317 0.000 2.743 208 T HA 0.356 4.678 4.350 -0.047 0.000 0.292 208 T C -0.674 173.767 174.700 -0.432 0.000 0.972 208 T CA -0.024 61.906 62.100 -0.283 0.000 0.967 208 T CB 0.226 68.951 68.868 -0.238 0.000 0.926 208 T HN 0.578 nan 8.240 nan 0.000 0.459 209 W N 3.759 124.814 121.300 -0.407 0.000 2.365 209 W HA 0.598 5.227 4.660 -0.051 0.000 0.316 209 W C -0.085 176.279 176.519 -0.258 0.000 1.164 209 W CA -0.784 56.326 57.345 -0.391 0.000 1.204 209 W CB 0.707 29.784 29.460 -0.640 0.000 1.213 209 W HN 0.439 nan 8.180 nan 0.000 0.539 210 I N 4.826 125.436 120.570 0.066 0.000 2.466 210 I HA 0.197 4.339 4.170 -0.047 0.000 0.279 210 I C -0.807 175.372 176.117 0.102 0.000 1.033 210 I CA -0.925 60.383 61.300 0.013 0.000 1.123 210 I CB 0.845 38.685 38.000 -0.265 0.000 1.237 210 I HN -0.083 nan 8.210 nan 0.000 0.460 211 V N 6.784 126.829 119.914 0.218 0.000 2.370 211 V HA 0.360 4.451 4.120 -0.047 0.000 0.279 211 V C 0.415 176.661 176.094 0.253 0.000 1.029 211 V CA -0.577 61.814 62.300 0.150 0.000 0.870 211 V CB 1.512 33.416 31.823 0.134 0.000 0.984 211 V HN 0.501 nan 8.190 nan 0.000 0.451 212 L N 4.546 125.810 121.223 0.067 0.000 2.416 212 L HA 0.276 4.587 4.340 -0.047 0.000 0.272 212 L C 1.721 178.626 176.870 0.058 0.000 1.161 212 L CA -0.060 54.805 54.840 0.042 0.000 0.845 212 L CB 0.597 42.642 42.059 -0.023 0.000 1.119 212 L HN 0.727 nan 8.230 nan 0.000 0.464 213 K N 2.639 122.924 120.400 -0.192 0.000 2.057 213 K HA -0.091 4.201 4.320 -0.047 0.000 0.206 213 K C 0.640 177.209 176.600 -0.051 0.000 1.050 213 K CA 0.972 57.041 56.287 -0.364 0.000 0.935 213 K CB 0.232 32.163 32.500 -0.948 0.000 0.715 213 K HN 0.648 nan 8.250 nan 0.000 0.439 214 E N 2.590 122.735 120.200 -0.091 0.000 2.223 214 E HA 0.154 4.476 4.350 -0.047 0.000 0.282 214 E C -2.347 174.274 176.600 0.034 0.000 1.046 214 E CA -2.422 53.961 56.400 -0.028 0.000 0.857 214 E CB 1.036 30.694 29.700 -0.071 0.000 1.055 214 E HN 0.169 nan 8.360 nan 0.000 0.409 215 P HA 0.197 nan 4.420 nan 0.000 0.279 215 P C -0.281 177.055 177.300 0.059 0.000 1.252 215 P CA -0.414 62.716 63.100 0.049 0.000 0.811 215 P CB 0.943 32.625 31.700 -0.030 0.000 1.035 216 I N -1.351 119.262 120.570 0.072 0.000 2.566 216 I HA 0.531 4.673 4.170 -0.047 0.000 0.303 216 I C 0.038 176.211 176.117 0.093 0.000 0.983 216 I CA -0.822 60.524 61.300 0.077 0.000 1.235 216 I CB 1.540 39.593 38.000 0.088 0.000 1.386 216 I HN 0.231 nan 8.210 nan 0.000 0.494 217 S N 4.720 120.467 115.700 0.077 0.000 2.475 217 S HA 0.784 5.225 4.470 -0.047 0.000 0.298 217 S C -0.258 174.373 174.600 0.053 0.000 1.119 217 S CA -0.628 57.614 58.200 0.070 0.000 1.085 217 S CB 1.612 64.846 63.200 0.057 0.000 1.028 217 S HN 0.906 nan 8.310 nan 0.000 0.489 218 V N -0.351 119.583 119.914 0.033 0.000 3.001 218 V HA 0.889 4.981 4.120 -0.047 0.000 0.314 218 V C 0.042 176.115 176.094 -0.036 0.000 1.099 218 V CA -0.887 61.406 62.300 -0.012 0.000 0.989 218 V CB 1.372 33.159 31.823 -0.060 0.000 1.040 218 V HN 1.126 nan 8.190 nan 0.000 0.434 219 S N 1.260 116.926 115.700 -0.057 0.000 2.603 219 S HA 0.285 4.726 4.470 -0.047 0.000 0.268 219 S C 1.336 175.884 174.600 -0.087 0.000 1.317 219 S CA 0.395 58.562 58.200 -0.055 0.000 1.012 219 S CB 1.224 64.398 63.200 -0.044 0.000 0.926 219 S HN 1.387 nan 8.310 nan 0.000 0.539 220 S N 0.857 116.520 115.700 -0.063 0.000 2.370 220 S HA -0.174 4.267 4.470 -0.047 0.000 0.226 220 S C 1.554 176.098 174.600 -0.094 0.000 1.033 220 S CA 1.842 60.002 58.200 -0.066 0.000 1.011 220 S CB -0.808 62.369 63.200 -0.037 0.000 0.852 220 S HN 0.802 nan 8.310 nan 0.000 0.457 221 E N 1.078 121.228 120.200 -0.083 0.000 2.150 221 E HA -0.088 4.233 4.350 -0.047 0.000 0.193 221 E C 2.332 178.849 176.600 -0.140 0.000 0.985 221 E CA 1.052 57.400 56.400 -0.088 0.000 0.814 221 E CB -0.217 29.446 29.700 -0.060 0.000 0.752 221 E HN 0.635 nan 8.360 nan 0.000 0.466 222 Q N -0.040 119.652 119.800 -0.179 0.000 2.016 222 Q HA -0.088 4.224 4.340 -0.047 0.000 0.200 222 Q C 2.218 177.903 176.000 -0.524 0.000 0.978 222 Q CA 1.474 57.108 55.803 -0.281 0.000 0.833 222 Q CB -0.104 28.484 28.738 -0.250 0.000 0.895 222 Q HN 0.183 nan 8.270 nan 0.000 0.427 223 V N 1.417 121.006 119.914 -0.541 0.000 2.626 223 V HA -0.206 3.886 4.120 -0.047 0.000 0.252 223 V C 2.154 178.009 176.094 -0.398 0.000 1.067 223 V CA 1.023 62.898 62.300 -0.709 0.000 1.081 223 V CB -0.432 31.144 31.823 -0.413 0.000 0.686 223 V HN 0.386 nan 8.190 nan 0.000 0.468 224 L N -0.109 120.976 121.223 -0.230 0.000 2.046 224 L HA -0.201 4.111 4.340 -0.047 0.000 0.208 224 L C 2.601 179.412 176.870 -0.099 0.000 1.077 224 L CA 1.851 56.623 54.840 -0.112 0.000 0.747 224 L CB -0.357 41.655 42.059 -0.077 0.000 0.896 224 L HN 0.325 nan 8.230 nan 0.000 0.432 225 K N -0.959 119.362 120.400 -0.131 0.000 2.209 225 K HA -0.176 4.116 4.320 -0.047 0.000 0.204 225 K C 1.955 178.527 176.600 -0.046 0.000 1.048 225 K CA 0.991 57.226 56.287 -0.087 0.000 0.940 225 K CB -0.098 32.347 32.500 -0.092 0.000 0.729 225 K HN 0.162 nan 8.250 nan 0.000 0.451 226 F N 1.550 121.260 119.950 -0.401 0.000 2.113 226 F HA -0.083 4.423 4.527 -0.035 0.000 0.297 226 F C 2.082 177.652 175.800 -0.383 0.000 1.103 226 F CA 1.092 58.690 58.000 -0.671 0.000 1.248 226 F CB -0.573 37.642 39.000 -1.307 0.000 0.999 226 F HN -0.074 nan 8.300 nan 0.000 0.475 227 R N 0.092 120.596 120.500 0.006 0.000 2.293 227 R HA -0.108 4.204 4.340 -0.047 0.000 0.219 227 R C 1.612 177.986 176.300 0.123 0.000 1.091 227 R CA 0.717 56.930 56.100 0.188 0.000 1.004 227 R CB -0.237 30.157 30.300 0.156 0.000 0.865 227 R HN 0.250 nan 8.270 nan 0.000 0.469 228 K N 0.302 120.730 120.400 0.046 0.000 2.404 228 K HA 0.133 4.424 4.320 -0.047 0.000 0.194 228 K C 0.279 176.883 176.600 0.006 0.000 1.023 228 K CA 0.022 56.321 56.287 0.020 0.000 1.094 228 K CB 0.298 32.792 32.500 -0.011 0.000 0.841 228 K HN 0.095 nan 8.250 nan 0.000 0.523 229 L N 0.848 122.083 121.223 0.019 0.000 2.475 229 L HA 0.100 4.411 4.340 -0.047 0.000 0.253 229 L C 0.094 176.959 176.870 -0.008 0.000 1.198 229 L CA -0.189 54.648 54.840 -0.004 0.000 0.814 229 L CB 0.469 42.547 42.059 0.032 0.000 1.134 229 L HN 0.101 nan 8.230 nan 0.000 0.478 230 N N -0.680 118.005 118.700 -0.025 0.000 2.269 230 N HA 0.276 4.987 4.740 -0.047 0.000 0.304 230 N C -0.087 175.420 175.510 -0.005 0.000 1.072 230 N CA -0.678 52.367 53.050 -0.008 0.000 0.802 230 N CB 1.807 40.307 38.487 0.022 0.000 1.348 230 N HN 0.356 nan 8.380 nan 0.000 0.484 231 F N 0.577 120.535 119.950 0.013 0.000 2.234 231 F HA -0.022 4.457 4.527 -0.080 0.000 0.296 231 F C 1.588 177.340 175.800 -0.080 0.000 1.089 231 F CA 0.370 58.346 58.000 -0.040 0.000 1.343 231 F CB -0.122 38.862 39.000 -0.026 0.000 1.040 231 F HN 0.503 nan 8.300 nan 0.000 0.498 232 N N 0.764 119.556 118.700 0.153 0.000 2.467 232 N HA 0.177 4.888 4.740 -0.047 0.000 0.262 232 N C 0.429 175.947 175.510 0.014 0.000 1.234 232 N CA 0.300 53.380 53.050 0.050 0.000 0.952 232 N CB 0.900 39.412 38.487 0.042 0.000 1.158 232 N HN 0.106 nan 8.380 nan 0.000 0.463 233 G N -0.421 108.373 108.800 -0.010 0.000 2.588 233 G HA2 0.104 4.035 3.960 -0.047 0.000 0.281 233 G HA3 0.104 4.035 3.960 -0.047 0.000 0.281 233 G C -0.413 174.480 174.900 -0.012 0.000 1.236 233 G CA -0.575 44.515 45.100 -0.017 0.000 0.969 233 G HN 0.768 nan 8.290 nan 0.000 0.504 234 E N -0.855 119.337 120.200 -0.014 0.000 2.413 234 E HA 0.351 4.672 4.350 -0.047 0.000 0.263 234 E C 1.355 177.948 176.600 -0.012 0.000 1.015 234 E CA 0.878 57.271 56.400 -0.012 0.000 0.916 234 E CB 0.197 29.889 29.700 -0.013 0.000 0.947 234 E HN 0.984 nan 8.360 nan 0.000 0.440 235 G N 3.374 112.168 108.800 -0.009 0.000 2.225 235 G HA2 -0.293 3.639 3.960 -0.047 0.000 0.254 235 G HA3 -0.293 3.639 3.960 -0.047 0.000 0.254 235 G C 0.061 174.954 174.900 -0.011 0.000 0.988 235 G CA 0.516 45.610 45.100 -0.010 0.000 0.625 235 G HN 0.595 nan 8.290 nan 0.000 0.527 236 E N 0.877 121.071 120.200 -0.011 0.000 2.254 236 E HA 0.509 4.831 4.350 -0.047 0.000 0.261 236 E C -2.385 174.213 176.600 -0.004 0.000 1.051 236 E CA -2.020 54.371 56.400 -0.013 0.000 0.902 236 E CB 0.711 30.398 29.700 -0.020 0.000 1.168 236 E HN 0.129 nan 8.360 nan 0.000 0.423 237 P HA -0.030 nan 4.420 nan 0.000 0.268 237 P C -0.897 176.417 177.300 0.022 0.000 1.205 237 P CA 0.153 63.257 63.100 0.007 0.000 0.771 237 P CB 0.420 32.122 31.700 0.002 0.000 0.858 238 E N 2.026 122.244 120.200 0.030 0.000 2.324 238 E HA 0.046 4.368 4.350 -0.047 0.000 0.271 238 E C -0.553 176.091 176.600 0.073 0.000 1.028 238 E CA -0.027 56.401 56.400 0.047 0.000 0.890 238 E CB 0.300 30.024 29.700 0.040 0.000 1.004 238 E HN 0.328 nan 8.360 nan 0.000 0.431 239 E N 4.777 125.045 120.200 0.113 0.000 2.279 239 E HA 0.201 4.522 4.350 -0.047 0.000 0.252 239 E C -0.780 175.960 176.600 0.233 0.000 0.894 239 E CA -0.541 55.969 56.400 0.184 0.000 0.785 239 E CB 1.045 30.870 29.700 0.209 0.000 1.237 239 E HN 0.562 nan 8.360 nan 0.000 0.418 240 L N 3.380 124.712 121.223 0.181 0.000 2.490 240 L HA 0.143 4.455 4.340 -0.047 0.000 0.274 240 L C 0.786 177.663 176.870 0.011 0.000 1.201 240 L CA 0.472 55.379 54.840 0.112 0.000 0.869 240 L CB 0.319 42.446 42.059 0.114 0.000 1.123 240 L HN 0.501 nan 8.230 nan 0.000 0.484 241 M N 5.968 125.441 119.600 -0.210 0.000 2.557 241 M HA 0.328 4.780 4.480 -0.047 0.000 0.328 241 M C -0.773 175.402 176.300 -0.208 0.000 1.423 241 M CA -0.270 54.595 55.300 -0.725 0.000 1.418 241 M CB -0.087 32.193 32.600 -0.533 0.000 1.381 241 M HN 0.470 nan 8.290 nan 0.000 0.467 242 V N 1.002 120.796 119.914 -0.201 0.000 3.147 242 V HA 0.547 4.639 4.120 -0.047 0.000 0.306 242 V C -0.428 175.652 176.094 -0.024 0.000 1.209 242 V CA -0.912 61.380 62.300 -0.013 0.000 1.023 242 V CB 2.010 33.961 31.823 0.213 0.000 1.059 242 V HN 0.754 nan 8.190 nan 0.000 0.435 243 D N 1.954 122.359 120.400 0.007 0.000 2.772 243 D HA -0.156 4.455 4.640 -0.047 0.000 0.233 243 D C 0.239 176.306 176.300 -0.389 0.000 1.143 243 D CA 1.374 55.391 54.000 0.028 0.000 0.700 243 D CB -0.942 39.876 40.800 0.030 0.000 1.076 243 D HN 1.076 nan 8.370 nan 0.000 0.430 244 N N 0.676 119.061 118.700 -0.524 0.000 3.259 244 N HA 0.068 4.780 4.740 -0.047 0.000 0.308 244 N C -0.063 175.060 175.510 -0.646 0.000 1.334 244 N CA -0.411 51.909 53.050 -1.216 0.000 1.202 244 N CB -0.564 37.409 38.487 -0.856 0.000 1.485 244 N HN 0.458 nan 8.380 nan 0.000 0.549 245 W N -0.473 120.614 121.300 -0.355 0.000 2.936 245 W HA 0.512 5.143 4.660 -0.048 0.000 0.338 245 W C -0.731 175.901 176.519 0.189 0.000 1.121 245 W CA -1.069 56.306 57.345 0.049 0.000 1.209 245 W CB 0.824 30.303 29.460 0.032 0.000 1.420 245 W HN -0.065 nan 8.180 nan 0.000 0.516 246 R N 4.217 124.968 120.500 0.418 0.000 2.312 246 R HA 0.408 4.720 4.340 -0.047 0.000 0.311 246 R C -2.143 174.315 176.300 0.264 0.000 1.004 246 R CA -1.514 54.692 56.100 0.178 0.000 0.902 246 R CB 1.506 31.901 30.300 0.158 0.000 1.073 246 R HN 0.162 nan 8.270 nan 0.000 0.457 247 P HA 0.045 nan 4.420 nan 0.000 0.272 247 P C -0.768 176.576 177.300 0.073 0.000 1.230 247 P CA -0.226 63.021 63.100 0.245 0.000 0.788 247 P CB 0.771 32.558 31.700 0.146 0.000 0.949 248 A N 2.734 125.574 122.820 0.034 0.000 2.555 248 A HA 0.080 4.372 4.320 -0.047 0.000 0.233 248 A C 0.522 178.078 177.584 -0.047 0.000 1.060 248 A CA 0.338 52.345 52.037 -0.051 0.000 0.759 248 A CB -0.361 18.599 19.000 -0.067 0.000 0.995 248 A HN 0.502 nan 8.150 nan 0.000 0.506 249 Q N 0.842 120.602 119.800 -0.067 0.000 2.306 249 Q HA 0.540 4.851 4.340 -0.047 0.000 0.269 249 Q C -2.478 173.489 176.000 -0.054 0.000 1.053 249 Q CA -1.917 53.859 55.803 -0.045 0.000 0.879 249 Q CB 0.759 29.486 28.738 -0.019 0.000 1.344 249 Q HN 0.659 nan 8.270 nan 0.000 0.464 250 P HA 0.047 nan 4.420 nan 0.000 0.271 250 P C 0.443 177.721 177.300 -0.038 0.000 1.216 250 P CA -0.233 62.844 63.100 -0.038 0.000 0.771 250 P CB 0.906 32.591 31.700 -0.024 0.000 0.864 251 L N 3.037 124.227 121.223 -0.055 0.000 2.217 251 L HA -0.077 4.235 4.340 -0.047 0.000 0.211 251 L C 1.294 178.158 176.870 -0.010 0.000 1.107 251 L CA 1.458 56.264 54.840 -0.057 0.000 0.783 251 L CB -0.742 41.266 42.059 -0.086 0.000 0.919 251 L HN 0.484 nan 8.230 nan 0.000 0.442 252 K N -0.405 119.991 120.400 -0.007 0.000 1.898 252 K HA -0.304 3.987 4.320 -0.047 0.000 0.256 252 K C 0.206 176.815 176.600 0.014 0.000 1.652 252 K CA 1.709 58.000 56.287 0.008 0.000 0.589 252 K CB -1.497 31.016 32.500 0.021 0.000 0.785 252 K HN 0.550 nan 8.250 nan 0.000 0.824 253 N N 2.422 121.137 118.700 0.026 0.000 3.178 253 N HA 0.184 4.896 4.740 -0.047 0.000 0.300 253 N C -0.459 175.078 175.510 0.045 0.000 1.242 253 N CA 0.097 53.165 53.050 0.030 0.000 1.192 253 N CB 0.262 38.767 38.487 0.030 0.000 1.463 253 N HN 0.231 nan 8.380 nan 0.000 0.539 254 R N 0.141 120.667 120.500 0.044 0.000 2.698 254 R HA 0.358 4.670 4.340 -0.047 0.000 0.275 254 R C -1.055 175.278 176.300 0.055 0.000 1.001 254 R CA -0.813 55.328 56.100 0.069 0.000 0.896 254 R CB 1.819 32.180 30.300 0.102 0.000 1.218 254 R HN 0.260 nan 8.270 nan 0.000 0.462 255 Q N 2.529 122.376 119.800 0.080 0.000 2.322 255 Q HA 0.424 4.736 4.340 -0.047 0.000 0.265 255 Q C -0.785 175.280 176.000 0.108 0.000 0.985 255 Q CA -0.490 55.355 55.803 0.069 0.000 0.849 255 Q CB 2.009 30.784 28.738 0.061 0.000 1.274 255 Q HN 0.563 nan 8.270 nan 0.000 0.449 256 I N 3.513 124.130 120.570 0.078 0.000 2.304 256 I HA 0.232 4.373 4.170 -0.047 0.000 0.291 256 I C 0.177 176.373 176.117 0.132 0.000 1.018 256 I CA -0.248 61.126 61.300 0.123 0.000 1.260 256 I CB 0.726 38.735 38.000 0.016 0.000 1.390 256 I HN 0.161 nan 8.210 nan 0.000 0.475 257 K N 5.778 126.280 120.400 0.170 0.000 2.185 257 K HA 0.690 4.982 4.320 -0.047 0.000 0.269 257 K C -0.425 176.244 176.600 0.116 0.000 0.987 257 K CA -0.547 55.805 56.287 0.107 0.000 0.865 257 K CB 2.012 34.552 32.500 0.066 0.000 1.090 257 K HN 0.650 nan 8.250 nan 0.000 0.450 258 A N 1.213 124.028 122.820 -0.009 0.000 2.306 258 A HA 0.238 4.530 4.320 -0.047 0.000 0.314 258 A C 0.806 178.159 177.584 -0.385 0.000 1.164 258 A CA -0.586 51.298 52.037 -0.254 0.000 0.822 258 A CB 0.804 19.480 19.000 -0.541 0.000 1.130 258 A HN 0.781 nan 8.150 nan 0.000 0.496 259 S N 0.755 116.126 115.700 -0.548 0.000 2.575 259 S HA 0.336 4.778 4.470 -0.047 0.000 0.215 259 S C 0.088 174.663 174.600 -0.042 0.000 0.966 259 S CA 0.044 57.969 58.200 -0.458 0.000 0.911 259 S CB -0.783 61.774 63.200 -1.072 0.000 0.780 259 S HN 0.996 nan 8.310 nan 0.000 0.514 260 F N -0.625 119.318 119.950 -0.012 0.000 2.620 260 F HA 0.796 5.294 4.527 -0.048 0.000 0.320 260 F C -0.431 175.314 175.800 -0.092 0.000 1.069 260 F CA -1.579 56.420 58.000 -0.000 0.000 0.953 260 F CB 1.098 39.995 39.000 -0.172 0.000 1.322 260 F HN -0.153 nan 8.300 nan 0.000 0.479 261 K N 0.000 120.241 120.400 -0.265 0.000 2.780 261 K HA 0.000 4.292 4.320 -0.047 0.000 0.191 261 K CA 0.000 55.977 56.287 -0.516 0.000 0.838 261 K CB 0.000 32.041 32.500 -0.765 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543